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_B DATA FIRST_RESID 1646 DATA SEQUENCE VNKRMSMVVS GLTPEEFMLV YKFARKHHIT LTNLITEETT HVVMKTDAEF DATA SEQUENCE VCERTLKYFL GIAGGKWVVS YFWVTQSIKE RKMLNEHDFE VRGDVVNGRN DATA SEQUENCE HQGPKRARES QDRKIFRGLE ICCYGPFTNM PTDQLEWMVQ LCGASVVKEL DATA SEQUENCE SSFTLGTGVH PIVVVQPDAW TXXXXFHAIG QMCEAPVVTR EWVLDSVALY DATA SEQUENCE QCQELDTYLI PQIP 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 1646 V HA 0.000 nan 4.120 nan 0.000 0.244 1646 V C 0.000 176.116 176.094 0.037 0.000 1.182 1646 V CA 0.000 62.315 62.300 0.025 0.000 1.235 1646 V CB 0.000 31.839 31.823 0.026 0.000 1.184 1647 N N 1.575 120.298 118.700 0.038 0.000 2.521 1647 N HA 0.691 5.432 4.740 0.001 0.000 0.269 1647 N C -0.209 175.333 175.510 0.054 0.000 1.079 1647 N CA 0.267 53.348 53.050 0.052 0.000 0.980 1647 N CB 2.256 40.770 38.487 0.046 0.000 1.667 1647 N HN 0.994 nan 8.380 nan 0.000 0.498 1648 K N 1.055 121.502 120.400 0.078 0.000 2.336 1648 K HA 0.206 4.527 4.320 0.001 0.000 0.262 1648 K C 0.508 177.151 176.600 0.072 0.000 0.992 1648 K CA -0.141 56.196 56.287 0.083 0.000 0.927 1648 K CB 0.345 32.918 32.500 0.121 0.000 0.956 1648 K HN 0.553 nan 8.250 nan 0.000 0.495 1649 R N 1.639 122.178 120.500 0.066 0.000 2.446 1649 R HA 0.051 4.392 4.340 0.001 0.000 0.314 1649 R C -0.656 175.688 176.300 0.074 0.000 1.003 1649 R CA 0.381 56.514 56.100 0.055 0.000 1.018 1649 R CB -0.369 29.961 30.300 0.051 0.000 0.945 1649 R HN 0.733 nan 8.270 nan 0.000 0.419 1650 M N 3.440 123.065 119.600 0.042 0.000 2.055 1650 M HA 0.086 4.567 4.480 0.001 0.000 0.346 1650 M C -0.365 175.950 176.300 0.024 0.000 1.074 1650 M CA -0.113 55.198 55.300 0.018 0.000 1.009 1650 M CB 1.548 34.101 32.600 -0.079 0.000 1.423 1650 M HN 0.430 nan 8.290 nan 0.000 0.410 1651 S N 5.117 120.871 115.700 0.089 0.000 2.449 1651 S HA 0.651 5.121 4.470 0.001 0.000 0.310 1651 S C -0.773 173.912 174.600 0.143 0.000 1.096 1651 S CA -0.718 57.538 58.200 0.094 0.000 1.095 1651 S CB 1.020 64.279 63.200 0.099 0.000 1.007 1651 S HN 0.805 nan 8.310 nan 0.000 0.474 1652 M N 4.981 124.658 119.600 0.128 0.000 2.456 1652 M HA 0.631 5.112 4.480 0.001 0.000 0.324 1652 M C -1.460 174.951 176.300 0.184 0.000 1.124 1652 M CA -0.661 54.749 55.300 0.183 0.000 0.959 1652 M CB 1.919 34.619 32.600 0.167 0.000 1.692 1652 M HN 0.569 nan 8.290 nan 0.000 0.444 1653 V N 3.641 123.679 119.914 0.207 0.000 3.078 1653 V HA 0.698 4.818 4.120 0.001 0.000 0.311 1653 V C -1.409 174.809 176.094 0.208 0.000 1.138 1653 V CA -0.570 61.850 62.300 0.199 0.000 1.007 1653 V CB 2.855 34.776 31.823 0.164 0.000 1.045 1653 V HN 0.663 nan 8.190 nan 0.000 0.432 1654 V N 2.832 122.873 119.914 0.212 0.000 2.769 1654 V HA 0.816 4.937 4.120 0.001 0.000 0.312 1654 V C -0.404 175.760 176.094 0.117 0.000 1.061 1654 V CA -0.126 62.292 62.300 0.197 0.000 0.931 1654 V CB 2.325 34.338 31.823 0.318 0.000 1.010 1654 V HN 0.916 nan 8.190 nan 0.000 0.433 1655 S N 2.114 117.856 115.700 0.071 0.000 2.546 1655 S HA 0.638 5.109 4.470 0.001 0.000 0.272 1655 S C 0.475 175.060 174.600 -0.025 0.000 1.140 1655 S CA 0.505 58.721 58.200 0.026 0.000 0.920 1655 S CB 1.437 64.664 63.200 0.045 0.000 1.083 1655 S HN 2.038 nan 8.310 nan 0.000 0.476 1656 G N 2.568 111.343 108.800 -0.043 0.000 2.184 1656 G HA2 -0.193 3.768 3.960 0.001 0.000 0.264 1656 G HA3 -0.193 3.768 3.960 0.001 0.000 0.264 1656 G C -0.024 174.815 174.900 -0.103 0.000 0.975 1656 G CA 0.498 45.558 45.100 -0.067 0.000 0.642 1656 G HN 0.703 nan 8.290 nan 0.000 0.536 1657 L N 1.616 122.765 121.223 -0.123 0.000 2.395 1657 L HA 0.504 4.845 4.340 0.001 0.000 0.269 1657 L C 1.602 178.403 176.870 -0.116 0.000 1.133 1657 L CA -0.035 54.694 54.840 -0.184 0.000 0.812 1657 L CB 1.003 42.937 42.059 -0.209 0.000 1.125 1657 L HN 0.404 nan 8.230 nan 0.000 0.452 1658 T N -1.294 113.195 114.554 -0.109 0.000 2.828 1658 T HA 0.187 4.538 4.350 0.001 0.000 0.290 1658 T C -1.865 172.829 174.700 -0.011 0.000 1.019 1658 T CA -1.523 60.544 62.100 -0.056 0.000 1.031 1658 T CB 1.158 70.004 68.868 -0.038 0.000 1.001 1658 T HN 0.354 nan 8.240 nan 0.000 0.531 1659 P HA -0.126 nan 4.420 nan 0.000 0.218 1659 P C 1.543 178.902 177.300 0.098 0.000 1.148 1659 P CA 1.080 64.208 63.100 0.047 0.000 0.822 1659 P CB 0.015 31.718 31.700 0.005 0.000 0.784 1660 E N 0.164 120.396 120.200 0.054 0.000 2.158 1660 E HA -0.144 4.207 4.350 0.001 0.000 0.191 1660 E C 1.614 178.259 176.600 0.074 0.000 0.982 1660 E CA 0.975 57.410 56.400 0.057 0.000 0.823 1660 E CB -0.759 28.965 29.700 0.041 0.000 0.766 1660 E HN 0.373 nan 8.360 nan 0.000 0.468 1661 E N 0.245 120.472 120.200 0.046 0.000 2.152 1661 E HA -0.086 4.264 4.350 0.001 0.000 0.192 1661 E C 1.717 178.339 176.600 0.035 0.000 0.983 1661 E CA 0.573 56.974 56.400 0.001 0.000 0.818 1661 E CB -0.215 29.313 29.700 -0.286 0.000 0.758 1661 E HN 0.173 nan 8.360 nan 0.000 0.467 1662 F N 1.752 121.657 119.950 -0.074 0.000 2.134 1662 F HA -0.257 4.271 4.527 0.001 0.000 0.299 1662 F C 2.574 178.417 175.800 0.072 0.000 1.097 1662 F CA 2.030 60.024 58.000 -0.010 0.000 1.264 1662 F CB -0.408 38.577 39.000 -0.025 0.000 1.001 1662 F HN -0.012 nan 8.300 nan 0.000 0.479 1663 M N -0.204 119.426 119.600 0.050 0.000 2.159 1663 M HA -0.086 4.395 4.480 0.001 0.000 0.263 1663 M C 2.366 178.691 176.300 0.042 0.000 1.063 1663 M CA 2.198 57.485 55.300 -0.021 0.000 1.110 1663 M CB -1.875 30.730 32.600 0.007 0.000 1.374 1663 M HN 0.457 nan 8.290 nan 0.000 0.411 1664 L N -0.169 121.099 121.223 0.074 0.000 2.093 1664 L HA -0.153 4.188 4.340 0.001 0.000 0.208 1664 L C 2.543 179.482 176.870 0.115 0.000 1.085 1664 L CA 1.023 55.924 54.840 0.102 0.000 0.755 1664 L CB -0.201 41.942 42.059 0.140 0.000 0.904 1664 L HN 0.409 nan 8.230 nan 0.000 0.435 1665 V N -1.273 118.699 119.914 0.096 0.000 2.379 1665 V HA -0.329 3.792 4.120 0.001 0.000 0.245 1665 V C 2.063 178.180 176.094 0.039 0.000 1.044 1665 V CA 1.740 64.108 62.300 0.113 0.000 1.036 1665 V CB -0.598 31.271 31.823 0.078 0.000 0.664 1665 V HN 0.483 nan 8.190 nan 0.000 0.453 1666 Y N 1.204 121.333 120.300 -0.284 0.000 2.165 1666 Y HA -0.316 4.234 4.550 0.001 0.000 0.286 1666 Y C 2.520 178.338 175.900 -0.138 0.000 1.155 1666 Y CA 2.248 60.173 58.100 -0.291 0.000 1.164 1666 Y CB -0.011 38.208 38.460 -0.403 0.000 0.978 1666 Y HN 0.118 nan 8.280 nan 0.000 0.513 1667 K N -0.365 120.104 120.400 0.115 0.000 2.097 1667 K HA -0.138 4.183 4.320 0.001 0.000 0.205 1667 K C 1.800 178.407 176.600 0.012 0.000 1.050 1667 K CA 1.430 57.749 56.287 0.054 0.000 0.938 1667 K CB -0.603 31.953 32.500 0.094 0.000 0.718 1667 K HN 0.427 nan 8.250 nan 0.000 0.442 1668 F N 0.391 120.282 119.950 -0.098 0.000 2.259 1668 F HA 0.020 4.547 4.527 0.001 0.000 0.298 1668 F C 1.735 177.468 175.800 -0.111 0.000 1.088 1668 F CA 1.079 59.017 58.000 -0.103 0.000 1.358 1668 F CB -0.396 38.497 39.000 -0.179 0.000 1.040 1668 F HN -0.001 nan 8.300 nan 0.000 0.505 1669 A N 0.902 123.519 122.820 -0.338 0.000 1.898 1669 A HA -0.087 4.233 4.320 0.001 0.000 0.216 1669 A C 2.417 179.750 177.584 -0.418 0.000 1.181 1669 A CA 2.179 53.952 52.037 -0.439 0.000 0.620 1669 A CB -1.310 17.516 19.000 -0.291 0.000 0.819 1669 A HN 0.420 nan 8.150 nan 0.000 0.442 1670 R N -0.913 119.349 120.500 -0.396 0.000 2.115 1670 R HA 0.061 4.402 4.340 0.001 0.000 0.226 1670 R C 2.411 178.435 176.300 -0.460 0.000 1.100 1670 R CA 2.209 58.073 56.100 -0.394 0.000 0.980 1670 R CB -1.645 28.436 30.300 -0.364 0.000 0.875 1670 R HN 0.734 nan 8.270 nan 0.000 0.445 1671 K N 0.286 120.449 120.400 -0.395 0.000 2.211 1671 K HA -0.075 4.245 4.320 0.001 0.000 0.203 1671 K C 1.476 177.669 176.600 -0.679 0.000 1.050 1671 K CA 1.395 57.413 56.287 -0.449 0.000 0.945 1671 K CB -0.441 31.892 32.500 -0.279 0.000 0.732 1671 K HN 0.844 nan 8.250 nan 0.000 0.451 1672 H N -1.120 117.623 119.070 -0.544 0.000 2.567 1672 H HA 0.144 4.701 4.556 0.001 0.000 0.267 1672 H C -0.680 174.477 175.328 -0.286 0.000 1.148 1672 H CA -0.362 55.431 56.048 -0.424 0.000 1.031 1672 H CB 0.241 29.672 29.762 -0.552 0.000 1.691 1672 H HN 0.625 nan 8.280 nan 0.000 0.588 1673 H N -0.115 118.842 119.070 -0.188 0.000 2.690 1673 H HA -0.150 4.406 4.556 0.001 0.000 0.309 1673 H C 0.088 175.325 175.328 -0.151 0.000 1.138 1673 H CA 0.660 56.616 56.048 -0.154 0.000 1.142 1673 H CB -2.134 27.560 29.762 -0.113 0.000 1.410 1673 H HN 0.430 nan 8.280 nan 0.000 0.409 1674 I N 1.261 121.739 120.570 -0.154 0.000 2.353 1674 I HA 0.074 4.245 4.170 0.001 0.000 0.293 1674 I C 1.033 177.080 176.117 -0.117 0.000 0.992 1674 I CA -0.259 60.952 61.300 -0.148 0.000 1.268 1674 I CB 1.531 39.377 38.000 -0.256 0.000 1.387 1674 I HN -0.036 nan 8.210 nan 0.000 0.478 1675 T N 7.190 121.713 114.554 -0.053 0.000 2.853 1675 T HA 0.230 4.581 4.350 0.001 0.000 0.298 1675 T C -0.349 174.349 174.700 -0.004 0.000 0.978 1675 T CA 0.084 62.169 62.100 -0.023 0.000 1.152 1675 T CB 0.184 69.059 68.868 0.012 0.000 0.914 1675 T HN 0.189 nan 8.240 nan 0.000 0.539 1676 L N 4.370 125.589 121.223 -0.006 0.000 2.346 1676 L HA 0.725 5.066 4.340 0.001 0.000 0.276 1676 L C 0.016 176.948 176.870 0.103 0.000 1.006 1676 L CA -0.098 54.772 54.840 0.049 0.000 0.817 1676 L CB 2.199 44.261 42.059 0.006 0.000 1.272 1676 L HN 0.641 nan 8.230 nan 0.000 0.421 1677 T N 2.113 116.756 114.554 0.148 0.000 2.906 1677 T HA 0.320 4.670 4.350 0.001 0.000 0.295 1677 T C 0.642 175.459 174.700 0.196 0.000 1.061 1677 T CA -0.337 61.856 62.100 0.156 0.000 1.000 1677 T CB 1.036 69.978 68.868 0.123 0.000 1.103 1677 T HN 0.772 nan 8.240 nan 0.000 0.486 1678 N N 3.783 122.585 118.700 0.171 0.000 2.416 1678 N HA 0.095 4.836 4.740 0.001 0.000 0.177 1678 N C 0.286 175.857 175.510 0.102 0.000 1.036 1678 N CA 0.275 53.407 53.050 0.137 0.000 0.901 1678 N CB 0.047 38.585 38.487 0.084 0.000 0.976 1678 N HN 0.524 nan 8.380 nan 0.000 0.444 1679 L N 0.547 121.835 121.223 0.109 0.000 2.333 1679 L HA 0.500 4.840 4.340 0.001 0.000 0.263 1679 L C -0.693 176.259 176.870 0.137 0.000 1.014 1679 L CA -1.192 53.714 54.840 0.111 0.000 0.820 1679 L CB 2.831 44.946 42.059 0.094 0.000 1.352 1679 L HN -0.048 nan 8.230 nan 0.000 0.421 1680 I N 1.241 121.909 120.570 0.163 0.000 2.342 1680 I HA 0.288 4.458 4.170 0.001 0.000 0.291 1680 I C 0.384 176.673 176.117 0.286 0.000 1.010 1680 I CA 0.354 61.769 61.300 0.191 0.000 1.308 1680 I CB 1.265 39.359 38.000 0.157 0.000 1.400 1680 I HN 0.750 nan 8.210 nan 0.000 0.488 1681 T N 1.756 116.464 114.554 0.257 0.000 2.804 1681 T HA 0.469 4.819 4.350 0.001 0.000 0.272 1681 T C 0.701 175.606 174.700 0.341 0.000 0.986 1681 T CA -0.445 61.835 62.100 0.301 0.000 0.999 1681 T CB 1.133 70.101 68.868 0.167 0.000 1.307 1681 T HN 0.587 nan 8.240 nan 0.000 0.586 1682 E N 0.211 120.597 120.200 0.310 0.000 2.158 1682 E HA 0.127 4.477 4.350 0.001 0.000 0.191 1682 E C 2.320 179.009 176.600 0.148 0.000 0.982 1682 E CA 1.182 57.735 56.400 0.254 0.000 0.823 1682 E CB -0.571 29.268 29.700 0.232 0.000 0.766 1682 E HN 0.851 nan 8.360 nan 0.000 0.468 1683 E N 1.358 121.636 120.200 0.130 0.000 2.418 1683 E HA -0.007 4.343 4.350 0.001 0.000 0.197 1683 E C 0.865 177.530 176.600 0.108 0.000 1.026 1683 E CA 0.713 57.174 56.400 0.101 0.000 0.862 1683 E CB -0.758 28.992 29.700 0.083 0.000 0.799 1683 E HN 0.118 nan 8.360 nan 0.000 0.518 1684 T N 1.219 115.846 114.554 0.122 0.000 2.916 1684 T HA 0.241 4.592 4.350 0.001 0.000 0.303 1684 T C 1.479 176.257 174.700 0.130 0.000 1.025 1684 T CA 0.610 62.788 62.100 0.130 0.000 1.142 1684 T CB 1.395 70.341 68.868 0.129 0.000 0.947 1684 T HN 0.548 nan 8.240 nan 0.000 0.544 1685 T N -0.152 114.519 114.554 0.194 0.000 3.026 1685 T HA 0.150 4.501 4.350 0.001 0.000 0.245 1685 T C 0.261 175.121 174.700 0.266 0.000 1.004 1685 T CA 0.051 62.301 62.100 0.250 0.000 1.069 1685 T CB 0.034 69.131 68.868 0.382 0.000 1.005 1685 T HN 0.549 nan 8.240 nan 0.000 0.472 1686 H N 0.426 119.567 119.070 0.119 0.000 2.505 1686 H HA 0.709 5.265 4.556 0.001 0.000 0.338 1686 H C -1.188 174.204 175.328 0.107 0.000 1.057 1686 H CA -0.877 55.238 56.048 0.112 0.000 1.202 1686 H CB 1.834 31.658 29.762 0.103 0.000 1.466 1686 H HN 0.038 nan 8.280 nan 0.000 0.499 1687 V N 4.746 124.747 119.914 0.144 0.000 2.328 1687 V HA 0.207 4.328 4.120 0.001 0.000 0.278 1687 V C -0.272 175.905 176.094 0.138 0.000 1.021 1687 V CA -0.724 61.653 62.300 0.128 0.000 0.838 1687 V CB 1.383 33.246 31.823 0.067 0.000 0.999 1687 V HN 0.511 nan 8.190 nan 0.000 0.447 1688 V N 6.586 126.609 119.914 0.183 0.000 2.318 1688 V HA 0.402 4.522 4.120 0.001 0.000 0.271 1688 V C 0.184 176.362 176.094 0.140 0.000 1.030 1688 V CA -0.362 62.056 62.300 0.196 0.000 0.844 1688 V CB 1.205 33.202 31.823 0.290 0.000 1.015 1688 V HN 0.702 nan 8.190 nan 0.000 0.460 1689 M N 4.083 123.748 119.600 0.108 0.000 2.209 1689 M HA 0.403 4.883 4.480 0.001 0.000 0.355 1689 M C -0.080 176.250 176.300 0.049 0.000 1.171 1689 M CA -1.087 54.248 55.300 0.059 0.000 1.069 1689 M CB 1.075 33.700 32.600 0.042 0.000 1.622 1689 M HN 0.490 nan 8.290 nan 0.000 0.459 1690 K N 2.948 123.341 120.400 -0.011 0.000 2.447 1690 K HA 0.178 4.499 4.320 0.001 0.000 0.281 1690 K C -0.295 176.296 176.600 -0.015 0.000 1.031 1690 K CA 0.412 56.678 56.287 -0.036 0.000 1.019 1690 K CB 0.337 32.776 32.500 -0.103 0.000 0.918 1690 K HN 0.855 nan 8.250 nan 0.000 0.476 1691 T N 0.434 114.991 114.554 0.006 0.000 2.742 1691 T HA 0.455 4.805 4.350 0.001 0.000 0.282 1691 T C -0.498 174.241 174.700 0.064 0.000 1.025 1691 T CA -0.945 61.189 62.100 0.057 0.000 1.020 1691 T CB 0.976 69.948 68.868 0.174 0.000 1.317 1691 T HN 0.602 nan 8.240 nan 0.000 0.538 1692 D N -0.321 120.163 120.400 0.139 0.000 2.539 1692 D HA 0.511 5.152 4.640 0.001 0.000 0.276 1692 D C 1.466 177.984 176.300 0.364 0.000 1.206 1692 D CA -0.465 53.645 54.000 0.184 0.000 1.081 1692 D CB 0.293 41.163 40.800 0.117 0.000 1.142 1692 D HN 0.690 nan 8.370 nan 0.000 0.595 1693 A N -1.330 121.682 122.820 0.321 0.000 2.119 1693 A HA 0.126 4.447 4.320 0.001 0.000 0.217 1693 A C 1.914 179.396 177.584 -0.170 0.000 1.153 1693 A CA 1.779 53.953 52.037 0.228 0.000 0.692 1693 A CB -1.251 17.792 19.000 0.072 0.000 0.799 1693 A HN 0.712 nan 8.150 nan 0.000 0.458 1694 E N -1.392 118.754 120.200 -0.089 0.000 2.465 1694 E HA 0.412 4.763 4.350 0.001 0.000 0.191 1694 E C 0.440 177.002 176.600 -0.064 0.000 1.053 1694 E CA -0.141 56.149 56.400 -0.185 0.000 0.869 1694 E CB -1.317 28.343 29.700 -0.068 0.000 0.977 1694 E HN 0.807 nan 8.360 nan 0.000 0.483 1695 F N -1.577 118.437 119.950 0.106 0.000 2.890 1695 F HA -0.178 4.349 4.527 0.001 0.000 0.333 1695 F C -0.286 175.541 175.800 0.044 0.000 1.012 1695 F CA -0.421 57.639 58.000 0.100 0.000 1.090 1695 F CB -1.711 37.342 39.000 0.088 0.000 1.281 1695 F HN 0.156 nan 8.300 nan 0.000 0.786 1696 V N 0.532 120.566 119.914 0.200 0.000 2.531 1696 V HA 0.535 4.656 4.120 0.001 0.000 0.301 1696 V C 0.455 176.559 176.094 0.017 0.000 1.034 1696 V CA -0.548 61.800 62.300 0.080 0.000 0.865 1696 V CB 1.744 33.602 31.823 0.059 0.000 0.995 1696 V HN 0.586 nan 8.190 nan 0.000 0.424 1697 C N 2.817 122.066 119.300 -0.085 0.000 2.768 1697 C HA 0.852 5.313 4.460 0.001 0.000 0.411 1697 C C -0.100 174.749 174.990 -0.236 0.000 1.793 1697 C CA -0.811 58.109 59.018 -0.164 0.000 1.747 1697 C CB 1.396 28.993 27.740 -0.238 0.000 2.128 1697 C HN 0.855 nan 8.230 nan 0.000 0.472 1698 E N -0.118 119.923 120.200 -0.265 0.000 2.235 1698 E HA 0.464 4.814 4.350 0.001 0.000 0.265 1698 E C -1.231 175.119 176.600 -0.417 0.000 0.940 1698 E CA -0.654 55.593 56.400 -0.254 0.000 0.819 1698 E CB 1.145 30.770 29.700 -0.126 0.000 1.206 1698 E HN 0.473 nan 8.360 nan 0.000 0.409 1699 R N 1.272 121.577 120.500 -0.324 0.000 2.248 1699 R HA 0.168 4.508 4.340 0.001 0.000 0.337 1699 R C 0.068 176.305 176.300 -0.105 0.000 1.085 1699 R CA 0.036 55.922 56.100 -0.357 0.000 0.934 1699 R CB 0.335 30.498 30.300 -0.229 0.000 1.034 1699 R HN 0.565 nan 8.270 nan 0.000 0.465 1700 T N -0.768 113.746 114.554 -0.067 0.000 2.927 1700 T HA 0.204 4.555 4.350 0.001 0.000 0.286 1700 T C 0.870 175.714 174.700 0.241 0.000 1.040 1700 T CA -1.024 61.137 62.100 0.102 0.000 1.010 1700 T CB 1.091 69.996 68.868 0.060 0.000 1.177 1700 T HN 0.315 nan 8.240 nan 0.000 0.546 1701 L N 0.948 122.339 121.223 0.280 0.000 2.042 1701 L HA 0.052 4.393 4.340 0.001 0.000 0.210 1701 L C 2.436 179.439 176.870 0.222 0.000 1.076 1701 L CA 1.808 56.835 54.840 0.312 0.000 0.749 1701 L CB -1.006 41.171 42.059 0.197 0.000 0.893 1701 L HN 0.748 nan 8.230 nan 0.000 0.432 1702 K N -1.690 118.802 120.400 0.152 0.000 2.147 1702 K HA -0.229 4.092 4.320 0.001 0.000 0.205 1702 K C 2.135 178.788 176.600 0.088 0.000 1.049 1702 K CA 1.731 58.082 56.287 0.106 0.000 0.936 1702 K CB -0.509 32.052 32.500 0.101 0.000 0.722 1702 K HN 0.412 nan 8.250 nan 0.000 0.446 1703 Y N 0.649 120.916 120.300 -0.054 0.000 2.242 1703 Y HA -0.139 4.412 4.550 0.001 0.000 0.291 1703 Y C 1.719 177.526 175.900 -0.155 0.000 1.137 1703 Y CA 1.185 59.197 58.100 -0.146 0.000 1.181 1703 Y CB -0.289 38.020 38.460 -0.251 0.000 0.989 1703 Y HN -0.093 nan 8.280 nan 0.000 0.527 1704 F N -0.325 119.577 119.950 -0.080 0.000 2.113 1704 F HA -0.192 4.336 4.527 0.002 0.000 0.297 1704 F C 2.165 177.826 175.800 -0.232 0.000 1.103 1704 F CA 1.237 59.127 58.000 -0.183 0.000 1.248 1704 F CB -0.365 38.607 39.000 -0.047 0.000 0.999 1704 F HN -0.011 nan 8.300 nan 0.000 0.475 1705 L N -0.547 120.677 121.223 0.002 0.000 2.093 1705 L HA -0.115 4.226 4.340 0.001 0.000 0.208 1705 L C 2.747 179.484 176.870 -0.222 0.000 1.085 1705 L CA 1.172 55.900 54.840 -0.188 0.000 0.755 1705 L CB -1.263 40.654 42.059 -0.237 0.000 0.904 1705 L HN 0.220 nan 8.230 nan 0.000 0.435 1706 G N 0.502 109.198 108.800 -0.173 0.000 2.459 1706 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 1706 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 1706 G C 1.569 176.316 174.900 -0.254 0.000 1.183 1706 G CA 0.904 45.895 45.100 -0.181 0.000 0.776 1706 G HN 0.270 nan 8.290 nan 0.000 0.552 1707 I N 1.393 121.773 120.570 -0.317 0.000 2.142 1707 I HA -0.176 3.995 4.170 0.001 0.000 0.240 1707 I C 3.335 179.276 176.117 -0.293 0.000 1.078 1707 I CA 1.058 62.153 61.300 -0.341 0.000 1.343 1707 I CB -0.360 37.419 38.000 -0.369 0.000 1.046 1707 I HN 0.250 nan 8.210 nan 0.000 0.405 1708 A N 0.765 123.467 122.820 -0.197 0.000 1.978 1708 A HA -0.150 4.171 4.320 0.001 0.000 0.220 1708 A C 2.270 179.742 177.584 -0.186 0.000 1.170 1708 A CA 1.997 53.954 52.037 -0.132 0.000 0.636 1708 A CB -1.217 17.698 19.000 -0.142 0.000 0.810 1708 A HN 0.519 nan 8.150 nan 0.000 0.448 1709 G N -2.194 106.458 108.800 -0.248 0.000 3.042 1709 G HA2 0.374 4.335 3.960 0.001 0.000 0.212 1709 G HA3 0.374 4.335 3.960 0.001 0.000 0.212 1709 G C 1.088 175.855 174.900 -0.221 0.000 1.166 1709 G CA 0.485 45.450 45.100 -0.226 0.000 0.767 1709 G HN 1.636 nan 8.290 nan 0.000 0.546 1710 G N -0.214 108.409 108.800 -0.295 0.000 2.182 1710 G HA2 -0.255 3.705 3.960 0.001 0.000 0.248 1710 G HA3 -0.255 3.705 3.960 0.001 0.000 0.248 1710 G C 0.330 175.014 174.900 -0.360 0.000 1.042 1710 G CA 0.454 45.338 45.100 -0.360 0.000 0.775 1710 G HN 0.568 nan 8.290 nan 0.000 0.501 1711 K N -1.339 118.875 120.400 -0.310 0.000 2.102 1711 K HA 0.497 4.818 4.320 0.001 0.000 0.244 1711 K C 0.188 176.574 176.600 -0.356 0.000 1.021 1711 K CA -0.644 55.482 56.287 -0.269 0.000 0.913 1711 K CB 0.365 32.775 32.500 -0.150 0.000 1.062 1711 K HN 0.265 nan 8.250 nan 0.000 0.485 1712 W N 1.513 122.569 121.300 -0.407 0.000 2.585 1712 W HA 0.196 4.857 4.660 0.002 0.000 0.337 1712 W C -0.589 175.690 176.519 -0.399 0.000 1.226 1712 W CA -0.571 56.450 57.345 -0.539 0.000 1.463 1712 W CB 0.497 29.337 29.460 -1.035 0.000 1.458 1712 W HN 0.016 nan 8.180 nan 0.000 0.458 1713 V N 6.996 126.869 119.914 -0.068 0.000 2.304 1713 V HA 0.163 4.284 4.120 0.001 0.000 0.262 1713 V C 0.230 176.312 176.094 -0.019 0.000 1.061 1713 V CA -0.696 61.583 62.300 -0.035 0.000 0.872 1713 V CB -0.425 31.366 31.823 -0.054 0.000 1.077 1713 V HN 0.276 nan 8.190 nan 0.000 0.480 1714 V N 2.194 122.082 119.914 -0.043 0.000 2.769 1714 V HA 0.697 4.818 4.120 0.001 0.000 0.312 1714 V C 0.373 176.451 176.094 -0.026 0.000 1.058 1714 V CA -0.765 61.467 62.300 -0.112 0.000 0.952 1714 V CB 1.792 33.412 31.823 -0.338 0.000 1.019 1714 V HN 0.628 nan 8.190 nan 0.000 0.445 1715 S N 0.764 116.409 115.700 -0.091 0.000 2.585 1715 S HA 0.199 4.670 4.470 0.001 0.000 0.273 1715 S C 0.670 175.342 174.600 0.119 0.000 1.339 1715 S CA 0.005 58.187 58.200 -0.029 0.000 1.028 1715 S CB 0.271 63.305 63.200 -0.278 0.000 0.906 1715 S HN 0.906 nan 8.310 nan 0.000 0.528 1716 Y N 3.991 124.271 120.300 -0.035 0.000 2.333 1716 Y HA -0.099 4.452 4.550 0.001 0.000 0.290 1716 Y C 1.366 177.226 175.900 -0.067 0.000 1.144 1716 Y CA 1.403 59.461 58.100 -0.071 0.000 1.228 1716 Y CB -0.286 38.091 38.460 -0.139 0.000 0.985 1716 Y HN 0.828 nan 8.280 nan 0.000 0.542 1717 F N -1.160 118.758 119.950 -0.054 0.000 2.236 1717 F HA -0.306 4.222 4.527 0.001 0.000 0.302 1717 F C 2.036 177.660 175.800 -0.293 0.000 1.073 1717 F CA 0.883 58.850 58.000 -0.055 0.000 1.336 1717 F CB -0.494 38.738 39.000 0.388 0.000 1.040 1717 F HN 0.322 nan 8.300 nan 0.000 0.507 1718 W N 0.561 121.577 121.300 -0.474 0.000 2.350 1718 W HA -0.199 4.461 4.660 0.001 0.000 0.289 1718 W C 1.870 177.853 176.519 -0.893 0.000 1.215 1718 W CA 1.507 58.184 57.345 -1.113 0.000 1.236 1718 W CB -0.556 28.497 29.460 -0.679 0.000 1.130 1718 W HN -0.204 nan 8.180 nan 0.000 0.541 1719 V N 0.120 119.531 119.914 -0.840 0.000 2.379 1719 V HA -0.229 3.891 4.120 0.001 0.000 0.243 1719 V C 2.620 178.181 176.094 -0.889 0.000 1.035 1719 V CA 2.398 63.966 62.300 -1.219 0.000 1.035 1719 V CB -1.334 29.980 31.823 -0.849 0.000 0.673 1719 V HN 0.353 nan 8.190 nan 0.000 0.457 1720 T N -1.488 112.671 114.554 -0.659 0.000 2.737 1720 T HA -0.281 4.070 4.350 0.001 0.000 0.265 1720 T C 1.838 176.388 174.700 -0.250 0.000 1.038 1720 T CA 1.845 63.705 62.100 -0.400 0.000 1.144 1720 T CB -0.345 68.340 68.868 -0.306 0.000 0.866 1720 T HN 0.322 nan 8.240 nan 0.000 0.434 1721 Q N 0.463 120.146 119.800 -0.196 0.000 2.364 1721 Q HA 0.163 4.503 4.340 0.001 0.000 0.207 1721 Q C 2.447 178.335 176.000 -0.186 0.000 0.970 1721 Q CA 0.892 56.634 55.803 -0.101 0.000 0.888 1721 Q CB -0.371 28.437 28.738 0.115 0.000 0.951 1721 Q HN 0.563 nan 8.270 nan 0.000 0.469 1722 S N -0.723 114.741 115.700 -0.394 0.000 2.414 1722 S HA 0.012 4.483 4.470 0.001 0.000 0.227 1722 S C 1.570 176.036 174.600 -0.223 0.000 1.022 1722 S CA 0.405 58.380 58.200 -0.375 0.000 0.958 1722 S CB 0.000 62.788 63.200 -0.688 0.000 0.797 1722 S HN 0.332 nan 8.310 nan 0.000 0.493 1723 I N 2.080 122.506 120.570 -0.240 0.000 2.315 1723 I HA -0.142 4.029 4.170 0.001 0.000 0.248 1723 I C 2.644 178.721 176.117 -0.067 0.000 1.117 1723 I CA 1.520 62.753 61.300 -0.112 0.000 1.404 1723 I CB -0.255 37.674 38.000 -0.119 0.000 1.071 1723 I HN 0.260 nan 8.210 nan 0.000 0.419 1724 K N -0.267 120.086 120.400 -0.077 0.000 2.155 1724 K HA -0.055 4.266 4.320 0.001 0.000 0.203 1724 K C 1.881 178.463 176.600 -0.029 0.000 1.052 1724 K CA 1.501 57.763 56.287 -0.042 0.000 0.948 1724 K CB -0.616 31.862 32.500 -0.037 0.000 0.728 1724 K HN 0.447 nan 8.250 nan 0.000 0.448 1725 E N -1.496 118.683 120.200 -0.035 0.000 2.474 1725 E HA 0.097 4.447 4.350 0.001 0.000 0.195 1725 E C 1.269 177.865 176.600 -0.006 0.000 1.039 1725 E CA 0.503 56.894 56.400 -0.015 0.000 0.881 1725 E CB 0.334 30.031 29.700 -0.004 0.000 0.970 1725 E HN 0.491 nan 8.360 nan 0.000 0.486 1726 R N -0.946 119.550 120.500 -0.007 0.000 3.995 1726 R HA -0.277 4.064 4.340 0.001 0.000 0.445 1726 R C 0.683 177.012 176.300 0.048 0.000 0.997 1726 R CA 2.263 58.373 56.100 0.017 0.000 1.513 1726 R CB -2.823 27.481 30.300 0.007 0.000 2.145 1726 R HN 0.316 nan 8.270 nan 0.000 0.533 1727 K N 0.139 120.560 120.400 0.036 0.000 2.168 1727 K HA 0.878 5.198 4.320 0.001 0.000 0.239 1727 K C 0.397 177.015 176.600 0.029 0.000 0.999 1727 K CA -0.020 56.303 56.287 0.060 0.000 0.900 1727 K CB 1.011 33.535 32.500 0.041 0.000 1.111 1727 K HN 0.682 nan 8.250 nan 0.000 0.452 1728 M N 3.683 123.305 119.600 0.037 0.000 2.206 1728 M HA 0.316 4.797 4.480 0.001 0.000 0.353 1728 M C -0.955 175.322 176.300 -0.039 0.000 1.242 1728 M CA -0.578 54.650 55.300 -0.120 0.000 1.179 1728 M CB -0.679 31.821 32.600 -0.166 0.000 1.374 1728 M HN 0.618 nan 8.290 nan 0.000 0.427 1729 L N 3.034 124.208 121.223 -0.082 0.000 2.476 1729 L HA 0.099 4.440 4.340 0.001 0.000 0.264 1729 L C 0.885 177.942 176.870 0.312 0.000 1.224 1729 L CA -0.253 54.650 54.840 0.105 0.000 0.821 1729 L CB -0.020 42.106 42.059 0.112 0.000 1.101 1729 L HN 0.634 nan 8.230 nan 0.000 0.488 1730 N N 0.505 119.375 118.700 0.284 0.000 2.513 1730 N HA -0.028 4.712 4.740 0.001 0.000 0.268 1730 N C 0.565 176.164 175.510 0.148 0.000 1.180 1730 N CA 0.140 53.315 53.050 0.208 0.000 0.948 1730 N CB 1.096 39.691 38.487 0.181 0.000 1.083 1730 N HN 0.476 nan 8.380 nan 0.000 0.455 1731 E N 1.609 121.629 120.200 -0.300 0.000 2.153 1731 E HA -0.158 4.193 4.350 0.001 0.000 0.194 1731 E C 1.030 177.311 176.600 -0.533 0.000 0.988 1731 E CA 1.330 57.173 56.400 -0.928 0.000 0.811 1731 E CB -0.157 28.348 29.700 -1.993 0.000 0.746 1731 E HN 0.686 nan 8.360 nan 0.000 0.466 1732 H N -0.441 118.487 119.070 -0.237 0.000 2.319 1732 H HA -0.117 4.440 4.556 0.001 0.000 0.299 1732 H C 1.918 177.287 175.328 0.068 0.000 1.092 1732 H CA 1.973 58.068 56.048 0.078 0.000 1.302 1732 H CB -0.206 29.633 29.762 0.130 0.000 1.373 1732 H HN 0.424 nan 8.280 nan 0.000 0.497 1733 D N -0.999 119.511 120.400 0.184 0.000 2.352 1733 D HA 0.031 4.672 4.640 0.001 0.000 0.232 1733 D C 0.716 176.905 176.300 -0.185 0.000 1.055 1733 D CA 0.378 54.401 54.000 0.038 0.000 0.891 1733 D CB -0.521 40.278 40.800 -0.001 0.000 0.897 1733 D HN 0.387 nan 8.370 nan 0.000 0.529 1734 F N -0.623 119.284 119.950 -0.071 0.000 2.838 1734 F HA 0.249 4.776 4.527 0.001 0.000 0.329 1734 F C 0.720 176.226 175.800 -0.490 0.000 1.116 1734 F CA -0.649 57.128 58.000 -0.373 0.000 1.155 1734 F CB 0.900 39.756 39.000 -0.240 0.000 1.106 1734 F HN -0.028 nan 8.300 nan 0.000 0.538 1735 E N 2.135 122.278 120.200 -0.095 0.000 2.384 1735 E HA 0.152 4.502 4.350 0.001 0.000 0.266 1735 E C -0.006 176.565 176.600 -0.049 0.000 1.012 1735 E CA -0.297 56.078 56.400 -0.041 0.000 0.901 1735 E CB 1.383 31.135 29.700 0.087 0.000 0.967 1735 E HN 0.091 nan 8.360 nan 0.000 0.435 1736 V N 3.697 123.590 119.914 -0.034 0.000 2.599 1736 V HA 0.032 4.153 4.120 0.001 0.000 0.300 1736 V C 0.761 176.889 176.094 0.056 0.000 1.034 1736 V CA -0.078 62.245 62.300 0.039 0.000 1.115 1736 V CB 1.330 33.193 31.823 0.067 0.000 0.934 1736 V HN 0.653 nan 8.190 nan 0.000 0.485 1737 R N 3.659 124.230 120.500 0.119 0.000 2.246 1737 R HA 0.474 4.814 4.340 0.001 0.000 0.199 1737 R C 0.788 177.035 176.300 -0.089 0.000 0.984 1737 R CA 0.591 56.722 56.100 0.052 0.000 1.015 1737 R CB 0.098 30.472 30.300 0.124 0.000 0.930 1737 R HN 1.251 nan 8.270 nan 0.000 0.475 1738 G N -0.644 108.104 108.800 -0.087 0.000 2.317 1738 G HA2 0.234 4.195 3.960 0.001 0.000 0.293 1738 G HA3 0.234 4.195 3.960 0.001 0.000 0.293 1738 G C -1.929 172.986 174.900 0.025 0.000 1.287 1738 G CA -0.386 44.597 45.100 -0.194 0.000 0.850 1738 G HN 0.161 nan 8.290 nan 0.000 0.515 1739 D N -1.938 118.585 120.400 0.206 0.000 2.477 1739 D HA 0.543 5.184 4.640 0.001 0.000 0.234 1739 D C 0.918 177.247 176.300 0.047 0.000 1.048 1739 D CA -0.526 53.489 54.000 0.026 0.000 0.959 1739 D CB 1.969 42.705 40.800 -0.106 0.000 1.408 1739 D HN 0.539 nan 8.370 nan 0.000 0.496 1740 V N 1.037 120.934 119.914 -0.028 0.000 2.720 1740 V HA -0.138 3.982 4.120 0.001 0.000 0.256 1740 V C 1.402 177.511 176.094 0.024 0.000 1.082 1740 V CA 1.428 63.728 62.300 0.000 0.000 1.101 1740 V CB -0.089 31.721 31.823 -0.021 0.000 0.693 1740 V HN 0.609 nan 8.190 nan 0.000 0.479 1741 V N -0.521 119.411 119.914 0.030 0.000 2.521 1741 V HA -0.012 4.108 4.120 0.001 0.000 0.239 1741 V C 2.037 178.160 176.094 0.047 0.000 1.053 1741 V CA 1.605 63.934 62.300 0.047 0.000 1.073 1741 V CB -0.376 31.487 31.823 0.067 0.000 0.746 1741 V HN 0.512 nan 8.190 nan 0.000 0.476 1742 N N 0.091 118.809 118.700 0.030 0.000 2.251 1742 N HA 0.130 4.871 4.740 0.001 0.000 0.181 1742 N C 0.758 176.243 175.510 -0.042 0.000 1.019 1742 N CA 1.291 54.306 53.050 -0.059 0.000 0.862 1742 N CB 0.741 39.084 38.487 -0.240 0.000 0.992 1742 N HN 0.510 nan 8.380 nan 0.000 0.429 1743 G N -0.340 108.527 108.800 0.111 0.000 2.473 1743 G HA2 0.171 4.131 3.960 0.001 0.000 0.298 1743 G HA3 0.171 4.131 3.960 0.001 0.000 0.298 1743 G C -0.192 174.879 174.900 0.285 0.000 1.575 1743 G CA -0.639 44.593 45.100 0.220 0.000 0.846 1743 G HN -0.049 nan 8.290 nan 0.000 0.585 1744 R N 0.114 120.706 120.500 0.154 0.000 2.307 1744 R HA 0.046 4.387 4.340 0.001 0.000 0.199 1744 R C 0.817 177.165 176.300 0.079 0.000 1.000 1744 R CA 0.746 56.907 56.100 0.101 0.000 1.023 1744 R CB 0.291 30.629 30.300 0.063 0.000 0.908 1744 R HN 0.383 nan 8.270 nan 0.000 0.473 1745 N N -0.049 118.712 118.700 0.102 0.000 2.039 1745 N HA -0.067 4.674 4.740 0.001 0.000 0.228 1745 N C -0.751 174.791 175.510 0.054 0.000 1.369 1745 N CA -0.188 52.894 53.050 0.052 0.000 0.806 1745 N CB 0.388 38.904 38.487 0.049 0.000 1.190 1745 N HN 0.257 nan 8.380 nan 0.000 0.506 1746 H N 0.663 119.767 119.070 0.057 0.000 3.082 1746 H HA 0.122 4.678 4.556 0.001 0.000 0.275 1746 H C -0.704 174.659 175.328 0.059 0.000 1.032 1746 H CA 0.379 56.461 56.048 0.057 0.000 1.477 1746 H CB 0.154 29.955 29.762 0.065 0.000 1.520 1746 H HN 0.150 nan 8.280 nan 0.000 0.521 1747 Q N 3.925 123.697 119.800 -0.046 0.000 3.181 1747 Q HA 0.131 4.472 4.340 0.001 0.000 0.293 1747 Q C 1.381 177.345 176.000 -0.060 0.000 1.406 1747 Q CA -0.101 55.647 55.803 -0.092 0.000 1.026 1747 Q CB 0.489 29.210 28.738 -0.028 0.000 1.630 1747 Q HN 0.982 nan 8.270 nan 0.000 0.553 1748 G N 1.954 110.705 108.800 -0.082 0.000 2.414 1748 G HA2 -0.165 3.795 3.960 0.001 0.000 0.215 1748 G HA3 -0.165 3.795 3.960 0.001 0.000 0.215 1748 G C -1.051 173.792 174.900 -0.095 0.000 1.188 1748 G CA 0.326 45.461 45.100 0.059 0.000 0.783 1748 G HN 0.411 nan 8.290 nan 0.000 0.537 1749 P HA -0.076 nan 4.420 nan 0.000 0.214 1749 P C 2.263 179.393 177.300 -0.285 0.000 1.163 1749 P CA 2.967 65.923 63.100 -0.240 0.000 0.889 1749 P CB -0.200 31.396 31.700 -0.172 0.000 0.790 1750 K N 0.417 120.692 120.400 -0.207 0.000 2.044 1750 K HA -0.225 4.096 4.320 0.001 0.000 0.210 1750 K C 2.259 178.727 176.600 -0.219 0.000 1.049 1750 K CA 2.264 58.426 56.287 -0.208 0.000 0.927 1750 K CB -1.788 30.654 32.500 -0.098 0.000 0.713 1750 K HN 0.064 nan 8.250 nan 0.000 0.443 1751 R N -0.396 120.009 120.500 -0.158 0.000 2.117 1751 R HA -0.105 4.235 4.340 0.001 0.000 0.243 1751 R C 2.627 178.762 176.300 -0.276 0.000 1.143 1751 R CA 1.582 57.613 56.100 -0.115 0.000 0.968 1751 R CB -0.464 29.845 30.300 0.016 0.000 0.863 1751 R HN 0.531 nan 8.270 nan 0.000 0.444 1752 A N 1.222 123.706 122.820 -0.559 0.000 1.898 1752 A HA -0.170 4.150 4.320 0.001 0.000 0.216 1752 A C 2.014 179.199 177.584 -0.665 0.000 1.181 1752 A CA 1.466 52.843 52.037 -1.101 0.000 0.620 1752 A CB -0.354 17.923 19.000 -1.204 0.000 0.819 1752 A HN 0.479 nan 8.150 nan 0.000 0.442 1753 R N -0.361 119.832 120.500 -0.511 0.000 2.153 1753 R HA 0.077 4.418 4.340 0.001 0.000 0.218 1753 R C 1.604 177.714 176.300 -0.317 0.000 1.072 1753 R CA 1.087 56.920 56.100 -0.445 0.000 0.990 1753 R CB -0.330 29.611 30.300 -0.598 0.000 0.889 1753 R HN 0.512 nan 8.270 nan 0.000 0.452 1754 E N 1.683 121.725 120.200 -0.263 0.000 2.072 1754 E HA -0.051 4.299 4.350 0.001 0.000 0.190 1754 E C 0.146 176.679 176.600 -0.111 0.000 0.982 1754 E CA 1.287 57.594 56.400 -0.155 0.000 0.803 1754 E CB 0.217 29.852 29.700 -0.108 0.000 0.755 1754 E HN 0.355 nan 8.360 nan 0.000 0.453 1755 S N 0.923 116.555 115.700 -0.113 0.000 2.505 1755 S HA 0.305 4.775 4.470 0.001 0.000 0.280 1755 S C 0.407 174.993 174.600 -0.023 0.000 1.197 1755 S CA -0.684 57.499 58.200 -0.028 0.000 1.138 1755 S CB 1.522 64.759 63.200 0.061 0.000 1.010 1755 S HN -0.015 nan 8.310 nan 0.000 0.480 1756 Q N 2.013 121.782 119.800 -0.050 0.000 2.378 1756 Q HA 0.096 4.437 4.340 0.001 0.000 0.229 1756 Q C 1.872 177.870 176.000 -0.004 0.000 0.882 1756 Q CA 1.240 57.020 55.803 -0.038 0.000 0.936 1756 Q CB -0.302 28.385 28.738 -0.086 0.000 1.092 1756 Q HN 0.922 nan 8.270 nan 0.000 0.535 1757 D N 0.985 121.381 120.400 -0.006 0.000 2.178 1757 D HA -0.058 4.583 4.640 0.001 0.000 0.202 1757 D C 1.122 177.430 176.300 0.013 0.000 0.974 1757 D CA 1.550 55.551 54.000 0.002 0.000 0.841 1757 D CB -0.179 40.620 40.800 -0.002 0.000 0.953 1757 D HN 0.246 nan 8.370 nan 0.000 0.478 1758 R N 0.423 120.936 120.500 0.021 0.000 2.360 1758 R HA 0.605 4.946 4.340 0.001 0.000 0.318 1758 R C -0.235 176.085 176.300 0.035 0.000 0.950 1758 R CA -0.679 55.434 56.100 0.021 0.000 0.837 1758 R CB 0.075 30.385 30.300 0.015 0.000 1.165 1758 R HN 0.446 nan 8.270 nan 0.000 0.458 1759 K N 1.963 122.365 120.400 0.004 0.000 2.156 1759 K HA 0.374 4.695 4.320 0.001 0.000 0.250 1759 K C 1.078 177.552 176.600 -0.209 0.000 0.955 1759 K CA -0.579 55.682 56.287 -0.043 0.000 0.855 1759 K CB 1.977 34.477 32.500 -0.001 0.000 1.101 1759 K HN 0.627 nan 8.250 nan 0.000 0.434 1760 I N -2.013 118.231 120.570 -0.544 0.000 2.614 1760 I HA -0.061 4.110 4.170 0.001 0.000 0.258 1760 I C 0.648 176.533 176.117 -0.386 0.000 1.189 1760 I CA 1.196 62.113 61.300 -0.638 0.000 1.462 1760 I CB -0.153 37.197 38.000 -1.083 0.000 1.092 1760 I HN 0.369 nan 8.210 nan 0.000 0.442 1761 F N 0.752 120.639 119.950 -0.104 0.000 2.983 1761 F HA 0.487 5.015 4.527 0.002 0.000 0.307 1761 F C 2.358 178.172 175.800 0.023 0.000 1.218 1761 F CA -0.414 57.585 58.000 -0.002 0.000 1.323 1761 F CB -0.168 38.835 39.000 0.006 0.000 0.989 1761 F HN 0.011 nan 8.300 nan 0.000 0.509 1762 R N 1.087 121.671 120.500 0.140 0.000 2.179 1762 R HA -0.194 4.147 4.340 0.001 0.000 0.238 1762 R C 1.780 178.129 176.300 0.082 0.000 1.119 1762 R CA 1.790 57.941 56.100 0.085 0.000 0.915 1762 R CB -1.711 28.622 30.300 0.054 0.000 0.870 1762 R HN 0.444 nan 8.270 nan 0.000 0.432 1763 G N -0.113 108.734 108.800 0.078 0.000 4.873 1763 G HA2 0.526 4.487 3.960 0.001 0.000 0.314 1763 G HA3 0.526 4.487 3.960 0.001 0.000 0.314 1763 G C -0.282 174.612 174.900 -0.010 0.000 1.426 1763 G CA -0.442 44.657 45.100 -0.002 0.000 1.136 1763 G HN 0.327 nan 8.290 nan 0.000 0.589 1764 L N -0.467 120.803 121.223 0.079 0.000 2.333 1764 L HA 0.636 4.977 4.340 0.001 0.000 0.269 1764 L C -0.550 176.365 176.870 0.076 0.000 1.010 1764 L CA -0.975 53.920 54.840 0.093 0.000 0.818 1764 L CB 2.926 45.085 42.059 0.168 0.000 1.306 1764 L HN 0.132 nan 8.230 nan 0.000 0.430 1765 E N 1.766 122.008 120.200 0.070 0.000 2.220 1765 E HA 0.507 4.857 4.350 0.001 0.000 0.256 1765 E C -1.491 175.273 176.600 0.273 0.000 0.881 1765 E CA -0.462 56.041 56.400 0.170 0.000 0.766 1765 E CB 1.756 31.568 29.700 0.186 0.000 1.187 1765 E HN 0.332 nan 8.360 nan 0.000 0.419 1766 I N 3.377 124.083 120.570 0.226 0.000 2.378 1766 I HA 0.276 4.447 4.170 0.001 0.000 0.291 1766 I C -0.816 175.392 176.117 0.152 0.000 0.992 1766 I CA -0.495 60.921 61.300 0.194 0.000 1.154 1766 I CB 1.579 39.624 38.000 0.075 0.000 1.315 1766 I HN 0.529 nan 8.210 nan 0.000 0.448 1767 C N 7.259 126.647 119.300 0.147 0.000 2.301 1767 C HA 0.561 5.022 4.460 0.001 0.000 0.323 1767 C C 0.078 175.125 174.990 0.097 0.000 1.265 1767 C CA -0.658 58.348 59.018 -0.021 0.000 1.503 1767 C CB -0.850 26.695 27.740 -0.326 0.000 2.195 1767 C HN 0.871 nan 8.230 nan 0.000 0.477 1768 C N 5.574 124.933 119.300 0.099 0.000 2.514 1768 C HA 0.406 4.866 4.460 0.001 0.000 0.392 1768 C C -0.370 174.840 174.990 0.366 0.000 1.294 1768 C CA -0.186 58.962 59.018 0.216 0.000 1.957 1768 C CB -1.047 26.680 27.740 -0.022 0.000 2.541 1768 C HN 0.843 nan 8.230 nan 0.000 0.569 1769 Y N 1.671 122.146 120.300 0.292 0.000 2.462 1769 Y HA 0.655 5.206 4.550 0.003 0.000 0.346 1769 Y C 0.542 176.471 175.900 0.049 0.000 0.976 1769 Y CA 1.098 59.282 58.100 0.140 0.000 1.044 1769 Y CB 1.391 39.880 38.460 0.048 0.000 1.230 1769 Y HN 1.134 nan 8.280 nan 0.000 0.455 1770 G N 4.936 113.421 108.800 -0.526 0.000 2.693 1770 G HA2 -0.171 3.789 3.960 0.001 0.000 0.226 1770 G HA3 -0.171 3.789 3.960 0.001 0.000 0.226 1770 G C -2.818 171.876 174.900 -0.343 0.000 1.354 1770 G CA -0.723 44.076 45.100 -0.500 0.000 0.873 1770 G HN 0.629 nan 8.290 nan 0.000 0.562 1771 P HA 0.651 nan 4.420 nan 0.000 0.274 1771 P C -0.919 176.087 177.300 -0.490 0.000 1.237 1771 P CA 0.019 62.973 63.100 -0.244 0.000 0.793 1771 P CB 0.496 32.088 31.700 -0.179 0.000 0.977 1772 F N -0.756 119.174 119.950 -0.033 0.000 2.574 1772 F HA 0.238 4.766 4.527 0.000 0.000 0.313 1772 F C 1.525 177.320 175.800 -0.009 0.000 1.130 1772 F CA -0.269 57.721 58.000 -0.016 0.000 0.936 1772 F CB 2.113 41.106 39.000 -0.012 0.000 1.219 1772 F HN 0.311 nan 8.300 nan 0.000 0.445 1773 T N -1.866 112.782 114.554 0.157 0.000 3.031 1773 T HA 0.054 4.405 4.350 0.001 0.000 0.236 1773 T C 1.209 175.967 174.700 0.096 0.000 1.005 1773 T CA 0.863 63.018 62.100 0.092 0.000 1.230 1773 T CB -0.182 68.716 68.868 0.051 0.000 0.913 1773 T HN 0.390 nan 8.240 nan 0.000 0.419 1774 N N 0.301 119.061 118.700 0.101 0.000 2.405 1774 N HA 0.357 5.097 4.740 0.001 0.000 0.175 1774 N C 0.117 175.676 175.510 0.081 0.000 1.051 1774 N CA 0.168 53.268 53.050 0.083 0.000 0.899 1774 N CB 0.187 38.723 38.487 0.081 0.000 1.000 1774 N HN 0.479 nan 8.380 nan 0.000 0.451 1775 M N 1.009 120.659 119.600 0.082 0.000 2.294 1775 M HA 0.426 4.906 4.480 0.001 0.000 0.335 1775 M C -2.590 173.729 176.300 0.033 0.000 1.079 1775 M CA -2.060 53.270 55.300 0.050 0.000 0.982 1775 M CB 1.649 34.253 32.600 0.007 0.000 1.651 1775 M HN -0.226 nan 8.290 nan 0.000 0.437 1776 P HA 0.108 nan 4.420 nan 0.000 0.264 1776 P C 0.003 177.277 177.300 -0.043 0.000 1.193 1776 P CA -0.017 63.091 63.100 0.013 0.000 0.763 1776 P CB 0.615 32.333 31.700 0.031 0.000 0.810 1777 T N 0.886 115.387 114.554 -0.088 0.000 2.684 1777 T HA -0.215 4.136 4.350 0.001 0.000 0.267 1777 T C 1.423 176.040 174.700 -0.138 0.000 1.036 1777 T CA 1.722 63.688 62.100 -0.223 0.000 1.148 1777 T CB -0.766 67.971 68.868 -0.218 0.000 0.863 1777 T HN 0.607 nan 8.240 nan 0.000 0.436 1778 D N 1.169 121.533 120.400 -0.061 0.000 2.190 1778 D HA -0.241 4.399 4.640 0.001 0.000 0.200 1778 D C 1.883 178.218 176.300 0.058 0.000 0.992 1778 D CA 1.125 55.114 54.000 -0.019 0.000 0.854 1778 D CB -0.152 40.630 40.800 -0.029 0.000 0.936 1778 D HN 0.292 nan 8.370 nan 0.000 0.462 1779 Q N 0.147 119.993 119.800 0.077 0.000 2.096 1779 Q HA -0.020 4.320 4.340 0.001 0.000 0.197 1779 Q C 2.558 178.627 176.000 0.116 0.000 0.964 1779 Q CA 0.340 56.257 55.803 0.189 0.000 0.838 1779 Q CB -0.401 28.430 28.738 0.155 0.000 0.906 1779 Q HN 0.367 nan 8.270 nan 0.000 0.444 1780 L N 1.402 122.613 121.223 -0.020 0.000 2.046 1780 L HA -0.167 4.173 4.340 0.001 0.000 0.208 1780 L C 2.074 178.916 176.870 -0.045 0.000 1.077 1780 L CA 1.694 56.476 54.840 -0.096 0.000 0.747 1780 L CB -0.201 41.728 42.059 -0.216 0.000 0.896 1780 L HN 0.155 nan 8.230 nan 0.000 0.432 1781 E N -1.333 118.853 120.200 -0.025 0.000 2.110 1781 E HA -0.281 4.070 4.350 0.001 0.000 0.193 1781 E C 1.771 178.457 176.600 0.144 0.000 0.988 1781 E CA 1.401 57.816 56.400 0.025 0.000 0.804 1781 E CB -0.365 29.336 29.700 0.001 0.000 0.745 1781 E HN 0.670 nan 8.360 nan 0.000 0.458 1782 W N 1.168 122.446 121.300 -0.037 0.000 2.358 1782 W HA -0.135 4.525 4.660 0.000 0.000 0.303 1782 W C 2.005 178.527 176.519 0.005 0.000 1.208 1782 W CA 1.186 58.525 57.345 -0.011 0.000 1.274 1782 W CB -0.561 28.893 29.460 -0.010 0.000 1.138 1782 W HN -0.003 nan 8.180 nan 0.000 0.515 1783 M N -0.444 119.165 119.600 0.015 0.000 2.086 1783 M HA -0.204 4.276 4.480 0.001 0.000 0.261 1783 M C 1.962 178.253 176.300 -0.016 0.000 1.067 1783 M CA 1.953 57.176 55.300 -0.128 0.000 1.116 1783 M CB -0.866 31.667 32.600 -0.112 0.000 1.348 1783 M HN -0.138 nan 8.290 nan 0.000 0.407 1784 V N 0.335 120.280 119.914 0.052 0.000 2.407 1784 V HA -0.303 3.818 4.120 0.001 0.000 0.248 1784 V C 2.134 178.335 176.094 0.178 0.000 1.055 1784 V CA 1.925 64.311 62.300 0.144 0.000 1.049 1784 V CB -0.445 31.389 31.823 0.019 0.000 0.662 1784 V HN 0.585 nan 8.190 nan 0.000 0.455 1785 Q N -1.390 118.491 119.800 0.135 0.000 2.224 1785 Q HA -0.128 4.212 4.340 0.001 0.000 0.203 1785 Q C 1.979 178.050 176.000 0.117 0.000 0.970 1785 Q CA 1.005 56.896 55.803 0.146 0.000 0.865 1785 Q CB 0.000 28.852 28.738 0.190 0.000 0.922 1785 Q HN 0.409 nan 8.270 nan 0.000 0.445 1786 L N -0.814 120.439 121.223 0.050 0.000 2.291 1786 L HA -0.103 4.238 4.340 0.001 0.000 0.214 1786 L C 1.386 178.259 176.870 0.005 0.000 1.120 1786 L CA 1.097 55.923 54.840 -0.023 0.000 0.799 1786 L CB -0.268 41.672 42.059 -0.199 0.000 0.925 1786 L HN 0.308 nan 8.230 nan 0.000 0.446 1787 C N -0.512 118.810 119.300 0.036 0.000 2.614 1787 C HA 0.604 5.064 4.460 0.001 0.000 0.299 1787 C C 1.634 176.651 174.990 0.044 0.000 1.293 1787 C CA -0.046 58.957 59.018 -0.025 0.000 1.713 1787 C CB -1.111 26.458 27.740 -0.286 0.000 1.890 1787 C HN 0.721 nan 8.230 nan 0.000 0.602 1788 G N 0.725 109.587 108.800 0.103 0.000 2.141 1788 G HA2 -0.003 3.958 3.960 0.001 0.000 0.231 1788 G HA3 -0.003 3.958 3.960 0.001 0.000 0.231 1788 G C 0.194 175.184 174.900 0.149 0.000 0.984 1788 G CA 0.211 45.374 45.100 0.106 0.000 0.660 1788 G HN 0.886 nan 8.290 nan 0.000 0.525 1789 A N -0.320 122.623 122.820 0.204 0.000 2.259 1789 A HA 0.841 5.162 4.320 0.001 0.000 0.278 1789 A C 0.696 178.350 177.584 0.117 0.000 1.107 1789 A CA 0.649 52.790 52.037 0.173 0.000 0.828 1789 A CB 0.744 19.837 19.000 0.156 0.000 1.111 1789 A HN 1.018 nan 8.150 nan 0.000 0.498 1790 S N -0.737 115.024 115.700 0.102 0.000 2.454 1790 S HA 0.469 4.940 4.470 0.001 0.000 0.306 1790 S C -0.597 174.055 174.600 0.087 0.000 1.100 1790 S CA -0.457 57.797 58.200 0.090 0.000 1.087 1790 S CB 1.385 64.639 63.200 0.089 0.000 1.019 1790 S HN 0.517 nan 8.310 nan 0.000 0.480 1791 V N 4.303 124.256 119.914 0.065 0.000 2.406 1791 V HA 0.360 4.481 4.120 0.001 0.000 0.272 1791 V C -0.271 175.831 176.094 0.015 0.000 1.043 1791 V CA -0.305 62.020 62.300 0.040 0.000 0.915 1791 V CB 1.339 33.182 31.823 0.034 0.000 0.988 1791 V HN 0.652 nan 8.190 nan 0.000 0.466 1792 V N 6.849 126.750 119.914 -0.021 0.000 2.409 1792 V HA 0.398 4.519 4.120 0.001 0.000 0.291 1792 V C 0.789 176.809 176.094 -0.123 0.000 1.020 1792 V CA -0.680 61.561 62.300 -0.098 0.000 0.848 1792 V CB 1.811 33.506 31.823 -0.214 0.000 0.990 1792 V HN 0.806 nan 8.190 nan 0.000 0.430 1793 K N 2.093 122.439 120.400 -0.089 0.000 2.262 1793 K HA 0.233 4.554 4.320 0.001 0.000 0.200 1793 K C 0.395 176.962 176.600 -0.055 0.000 1.049 1793 K CA 0.519 56.773 56.287 -0.056 0.000 0.979 1793 K CB 0.540 33.020 32.500 -0.034 0.000 0.773 1793 K HN 0.578 nan 8.250 nan 0.000 0.474 1794 E N 0.555 120.697 120.200 -0.098 0.000 2.288 1794 E HA 0.173 4.524 4.350 0.001 0.000 0.268 1794 E C 0.800 177.295 176.600 -0.176 0.000 0.885 1794 E CA -0.341 56.013 56.400 -0.077 0.000 0.767 1794 E CB 2.277 31.950 29.700 -0.045 0.000 1.220 1794 E HN -0.117 nan 8.360 nan 0.000 0.427 1795 L N 1.224 122.370 121.223 -0.128 0.000 2.127 1795 L HA -0.219 4.122 4.340 0.001 0.000 0.211 1795 L C 2.100 178.868 176.870 -0.169 0.000 1.089 1795 L CA 1.721 56.432 54.840 -0.215 0.000 0.757 1795 L CB -0.138 41.823 42.059 -0.164 0.000 0.899 1795 L HN 0.481 nan 8.230 nan 0.000 0.434 1796 S N -3.020 112.627 115.700 -0.089 0.000 2.522 1796 S HA -0.037 4.433 4.470 0.001 0.000 0.227 1796 S C 1.545 176.129 174.600 -0.027 0.000 0.986 1796 S CA 0.419 58.601 58.200 -0.030 0.000 0.929 1796 S CB 0.083 63.276 63.200 -0.012 0.000 0.769 1796 S HN 0.207 nan 8.310 nan 0.000 0.529 1797 S N 1.249 116.892 115.700 -0.096 0.000 2.743 1797 S HA 0.391 4.862 4.470 0.001 0.000 0.230 1797 S C -0.165 174.412 174.600 -0.038 0.000 0.950 1797 S CA -0.537 57.623 58.200 -0.067 0.000 0.976 1797 S CB -0.519 62.631 63.200 -0.083 0.000 0.779 1797 S HN 0.506 nan 8.310 nan 0.000 0.487 1798 F N 2.191 122.137 119.950 -0.007 0.000 2.429 1798 F HA 0.129 4.655 4.527 -0.002 0.000 0.348 1798 F C 0.919 176.714 175.800 -0.009 0.000 1.109 1798 F CA -0.542 57.452 58.000 -0.010 0.000 1.232 1798 F CB 0.844 39.833 39.000 -0.019 0.000 1.157 1798 F HN -0.071 nan 8.300 nan 0.000 0.564 1799 T N 3.594 118.296 114.554 0.246 0.000 2.747 1799 T HA 0.300 4.651 4.350 0.001 0.000 0.301 1799 T C 0.575 175.301 174.700 0.043 0.000 0.952 1799 T CA -0.617 61.546 62.100 0.105 0.000 0.983 1799 T CB 0.677 69.587 68.868 0.069 0.000 0.930 1799 T HN 0.572 nan 8.240 nan 0.000 0.494 1800 L N 2.276 123.518 121.223 0.033 0.000 2.939 1800 L HA 0.723 5.063 4.340 0.001 0.000 0.239 1800 L C 1.095 177.958 176.870 -0.012 0.000 1.325 1800 L CA -0.475 54.361 54.840 -0.007 0.000 1.170 1800 L CB -1.320 40.742 42.059 0.005 0.000 1.538 1800 L HN 0.901 nan 8.230 nan 0.000 0.452 1801 G N -2.288 106.503 108.800 -0.016 0.000 2.531 1801 G HA2 0.505 4.466 3.960 0.001 0.000 0.313 1801 G HA3 0.505 4.466 3.960 0.001 0.000 0.313 1801 G C 1.056 175.938 174.900 -0.030 0.000 1.238 1801 G CA 0.571 45.660 45.100 -0.018 0.000 0.994 1801 G HN 0.724 nan 8.290 nan 0.000 0.493 1802 T N -1.009 113.530 114.554 -0.025 0.000 2.942 1802 T HA 0.171 4.521 4.350 0.001 0.000 0.265 1802 T C 2.187 176.846 174.700 -0.069 0.000 1.062 1802 T CA 1.930 64.016 62.100 -0.023 0.000 1.139 1802 T CB -0.301 68.563 68.868 -0.007 0.000 0.883 1802 T HN 0.727 nan 8.240 nan 0.000 0.468 1803 G N -0.076 108.676 108.800 -0.081 0.000 2.598 1803 G HA2 0.346 4.306 3.960 0.001 0.000 0.215 1803 G HA3 0.346 4.306 3.960 0.001 0.000 0.215 1803 G C 0.453 175.227 174.900 -0.211 0.000 1.131 1803 G CA 0.985 46.018 45.100 -0.111 0.000 0.785 1803 G HN 0.786 nan 8.290 nan 0.000 0.539 1804 V N -0.166 119.594 119.914 -0.258 0.000 2.777 1804 V HA 0.492 4.612 4.120 0.001 0.000 0.306 1804 V C -1.673 174.234 176.094 -0.311 0.000 1.112 1804 V CA -1.232 60.882 62.300 -0.310 0.000 0.917 1804 V CB 1.617 33.365 31.823 -0.124 0.000 1.018 1804 V HN 0.373 nan 8.190 nan 0.000 0.426 1805 H N 7.387 126.415 119.070 -0.070 0.000 2.604 1805 H HA 0.518 5.074 4.556 0.000 0.000 0.306 1805 H C -2.473 172.719 175.328 -0.227 0.000 1.075 1805 H CA -2.071 53.895 56.048 -0.136 0.000 1.357 1805 H CB 1.403 31.106 29.762 -0.098 0.000 1.426 1805 H HN 0.533 nan 8.280 nan 0.000 0.470 1806 P HA 0.174 nan 4.420 nan 0.000 0.280 1806 P C -0.533 176.492 177.300 -0.458 0.000 1.244 1806 P CA -0.106 62.536 63.100 -0.763 0.000 0.784 1806 P CB 1.306 32.115 31.700 -1.486 0.000 0.913 1807 I N 2.401 122.832 120.570 -0.232 0.000 2.619 1807 I HA 0.256 4.426 4.170 0.001 0.000 0.292 1807 I C -0.473 175.718 176.117 0.123 0.000 1.100 1807 I CA -1.020 60.206 61.300 -0.123 0.000 1.043 1807 I CB 2.542 40.386 38.000 -0.260 0.000 1.239 1807 I HN 0.033 nan 8.210 nan 0.000 0.420 1808 V N 6.249 126.199 119.914 0.060 0.000 2.435 1808 V HA 0.527 4.647 4.120 0.001 0.000 0.290 1808 V C -0.213 175.927 176.094 0.076 0.000 1.030 1808 V CA -0.772 61.598 62.300 0.116 0.000 0.881 1808 V CB 1.551 33.420 31.823 0.076 0.000 0.983 1808 V HN 0.377 nan 8.190 nan 0.000 0.445 1809 V N 5.096 125.105 119.914 0.159 0.000 2.495 1809 V HA 0.667 4.788 4.120 0.001 0.000 0.298 1809 V C -0.274 176.013 176.094 0.322 0.000 1.031 1809 V CA -0.462 61.965 62.300 0.212 0.000 0.871 1809 V CB 1.977 33.936 31.823 0.226 0.000 0.988 1809 V HN 0.640 nan 8.190 nan 0.000 0.432 1810 V N 3.915 123.975 119.914 0.244 0.000 2.971 1810 V HA 0.454 4.575 4.120 0.001 0.000 0.309 1810 V C -0.826 175.260 176.094 -0.013 0.000 1.130 1810 V CA -0.526 61.827 62.300 0.089 0.000 0.964 1810 V CB 2.463 34.318 31.823 0.053 0.000 1.029 1810 V HN 0.905 nan 8.190 nan 0.000 0.427 1811 Q N 4.430 124.032 119.800 -0.331 0.000 2.400 1811 Q HA 0.362 4.703 4.340 0.001 0.000 0.255 1811 Q C -1.959 173.932 176.000 -0.181 0.000 1.008 1811 Q CA -1.762 53.911 55.803 -0.216 0.000 0.841 1811 Q CB 2.292 30.844 28.738 -0.309 0.000 1.220 1811 Q HN 0.486 nan 8.270 nan 0.000 0.474 1812 P HA -0.151 nan 4.420 nan 0.000 0.216 1812 P C 0.583 177.842 177.300 -0.069 0.000 1.153 1812 P CA 1.068 64.123 63.100 -0.075 0.000 0.844 1812 P CB 0.241 31.927 31.700 -0.022 0.000 0.787 1813 D N 0.163 120.538 120.400 -0.043 0.000 2.219 1813 D HA -0.101 4.540 4.640 0.001 0.000 0.205 1813 D C 1.731 178.001 176.300 -0.049 0.000 0.970 1813 D CA 1.251 55.233 54.000 -0.029 0.000 0.851 1813 D CB -0.990 39.809 40.800 -0.002 0.000 0.943 1813 D HN 0.125 nan 8.370 nan 0.000 0.488 1814 A N 0.818 123.585 122.820 -0.087 0.000 1.969 1814 A HA 0.153 4.474 4.320 0.001 0.000 0.218 1814 A C 1.697 179.217 177.584 -0.107 0.000 1.169 1814 A CA 1.179 53.152 52.037 -0.106 0.000 0.635 1814 A CB -1.694 17.198 19.000 -0.181 0.000 0.810 1814 A HN 0.490 nan 8.150 nan 0.000 0.445 1815 W N 0.445 121.674 121.300 -0.118 0.000 2.322 1815 W HA 0.512 5.172 4.660 0.001 0.000 0.328 1815 W C 0.613 177.094 176.519 -0.065 0.000 1.395 1815 W CA -0.222 57.062 57.345 -0.102 0.000 1.267 1815 W CB -1.360 28.034 29.460 -0.111 0.000 1.259 1815 W HN 0.763 nan 8.180 nan 0.000 0.560 1822 H N 0.044 119.129 119.070 0.026 0.000 2.594 1822 H HA 0.621 5.177 4.556 0.000 0.000 0.279 1822 H C 1.596 176.929 175.328 0.009 0.000 1.042 1822 H CA 0.931 56.986 56.048 0.013 0.000 1.177 1822 H CB 1.054 30.820 29.762 0.007 0.000 1.524 1822 H HN 0.550 nan 8.280 nan 0.000 0.537 1823 A N 0.511 123.382 122.820 0.086 0.000 2.390 1823 A HA 0.183 4.504 4.320 0.001 0.000 0.232 1823 A C 1.504 179.100 177.584 0.019 0.000 1.233 1823 A CA -0.169 51.903 52.037 0.058 0.000 0.907 1823 A CB -0.319 18.718 19.000 0.061 0.000 0.967 1823 A HN 0.340 nan 8.150 nan 0.000 0.512 1824 I N -0.775 119.790 120.570 -0.009 0.000 2.761 1824 I HA -0.021 4.150 4.170 0.001 0.000 0.261 1824 I C 2.310 178.379 176.117 -0.080 0.000 1.198 1824 I CA 0.957 62.193 61.300 -0.106 0.000 1.482 1824 I CB -0.406 37.482 38.000 -0.188 0.000 1.100 1824 I HN 0.285 nan 8.210 nan 0.000 0.445 1825 G N 0.385 109.167 108.800 -0.030 0.000 2.471 1825 G HA2 -0.220 3.741 3.960 0.001 0.000 0.219 1825 G HA3 -0.220 3.741 3.960 0.001 0.000 0.219 1825 G C 1.610 176.499 174.900 -0.019 0.000 1.125 1825 G CA 0.188 45.275 45.100 -0.022 0.000 0.775 1825 G HN 0.404 nan 8.290 nan 0.000 0.548 1826 Q N -0.904 118.889 119.800 -0.013 0.000 2.311 1826 Q HA 0.167 4.508 4.340 0.001 0.000 0.203 1826 Q C 2.362 178.354 176.000 -0.014 0.000 0.954 1826 Q CA 0.410 56.208 55.803 -0.008 0.000 0.885 1826 Q CB -0.039 28.700 28.738 0.002 0.000 0.963 1826 Q HN 0.493 nan 8.270 nan 0.000 0.471 1827 M N -0.806 118.775 119.600 -0.031 0.000 2.287 1827 M HA 0.001 4.482 4.480 0.001 0.000 0.266 1827 M C 0.830 177.116 176.300 -0.023 0.000 1.079 1827 M CA 0.443 55.721 55.300 -0.035 0.000 1.146 1827 M CB 0.681 33.237 32.600 -0.073 0.000 1.374 1827 M HN 0.333 nan 8.290 nan 0.000 0.435 1828 C N -1.073 118.214 119.300 -0.023 0.000 3.241 1828 C HA 0.415 4.875 4.460 0.001 0.000 0.312 1828 C C -0.869 174.117 174.990 -0.006 0.000 1.350 1828 C CA -1.066 57.957 59.018 0.009 0.000 1.415 1828 C CB 1.330 29.110 27.740 0.067 0.000 1.770 1828 C HN 0.362 nan 8.230 nan 0.000 0.466 1829 E N 1.613 121.808 120.200 -0.009 0.000 2.201 1829 E HA 0.515 4.866 4.350 0.001 0.000 0.272 1829 E C 0.001 176.555 176.600 -0.076 0.000 1.228 1829 E CA 0.188 56.565 56.400 -0.038 0.000 1.305 1829 E CB 0.504 30.182 29.700 -0.037 0.000 1.381 1829 E HN 0.923 nan 8.360 nan 0.000 0.475 1830 A N 2.764 125.539 122.820 -0.076 0.000 2.549 1830 A HA 0.592 4.912 4.320 0.001 0.000 0.297 1830 A C -2.671 174.853 177.584 -0.099 0.000 1.061 1830 A CA -1.500 50.459 52.037 -0.131 0.000 0.690 1830 A CB 1.272 20.153 19.000 -0.197 0.000 1.287 1830 A HN 0.111 nan 8.150 nan 0.000 0.402 1831 P HA 0.303 nan 4.420 nan 0.000 0.268 1831 P C -0.661 176.575 177.300 -0.107 0.000 1.204 1831 P CA 0.095 63.121 63.100 -0.123 0.000 0.768 1831 P CB 0.864 32.459 31.700 -0.175 0.000 0.842 1832 V N 4.357 124.228 119.914 -0.073 0.000 2.347 1832 V HA 0.280 4.401 4.120 0.001 0.000 0.280 1832 V C 0.678 176.746 176.094 -0.045 0.000 1.021 1832 V CA -0.495 61.779 62.300 -0.043 0.000 0.847 1832 V CB 1.361 33.176 31.823 -0.013 0.000 0.990 1832 V HN 0.485 nan 8.190 nan 0.000 0.444 1833 V N 1.795 121.673 119.914 -0.061 0.000 2.960 1833 V HA 0.736 4.856 4.120 0.001 0.000 0.315 1833 V C 0.112 176.252 176.094 0.076 0.000 1.087 1833 V CA -0.623 61.662 62.300 -0.026 0.000 0.982 1833 V CB 1.808 33.511 31.823 -0.200 0.000 1.039 1833 V HN 0.710 nan 8.190 nan 0.000 0.437 1834 T N 0.881 115.524 114.554 0.150 0.000 2.860 1834 T HA 0.193 4.543 4.350 0.001 0.000 0.299 1834 T C 1.158 175.977 174.700 0.197 0.000 1.045 1834 T CA 0.139 62.341 62.100 0.169 0.000 1.071 1834 T CB 0.673 69.657 68.868 0.194 0.000 0.985 1834 T HN 0.931 nan 8.240 nan 0.000 0.537 1835 R N 0.980 121.591 120.500 0.185 0.000 2.120 1835 R HA -0.078 4.263 4.340 0.001 0.000 0.234 1835 R C 1.608 177.956 176.300 0.081 0.000 1.123 1835 R CA 1.338 57.545 56.100 0.177 0.000 0.975 1835 R CB -0.168 30.266 30.300 0.224 0.000 0.866 1835 R HN 0.674 nan 8.270 nan 0.000 0.446 1836 E N -0.487 119.772 120.200 0.098 0.000 2.333 1836 E HA -0.208 4.142 4.350 0.001 0.000 0.198 1836 E C 1.358 177.873 176.600 -0.143 0.000 1.007 1836 E CA 0.689 57.124 56.400 0.057 0.000 0.845 1836 E CB -0.339 29.473 29.700 0.185 0.000 0.766 1836 E HN 0.478 nan 8.360 nan 0.000 0.507 1837 W N 1.522 122.532 121.300 -0.483 0.000 2.355 1837 W HA -0.238 4.423 4.660 0.002 0.000 0.309 1837 W C 1.894 178.183 176.519 -0.383 0.000 1.206 1837 W CA 1.628 58.431 57.345 -0.903 0.000 1.284 1837 W CB -0.433 28.629 29.460 -0.663 0.000 1.145 1837 W HN -0.151 nan 8.180 nan 0.000 0.502 1838 V N 1.706 121.322 119.914 -0.497 0.000 2.287 1838 V HA -0.349 3.771 4.120 0.001 0.000 0.248 1838 V C 2.433 178.291 176.094 -0.393 0.000 1.053 1838 V CA 2.204 64.134 62.300 -0.618 0.000 1.027 1838 V CB -1.295 30.340 31.823 -0.312 0.000 0.646 1838 V HN 0.301 nan 8.190 nan 0.000 0.447 1839 L N -0.202 120.834 121.223 -0.311 0.000 2.056 1839 L HA -0.153 4.187 4.340 0.001 0.000 0.207 1839 L C 2.393 179.286 176.870 0.039 0.000 1.078 1839 L CA 1.581 56.266 54.840 -0.259 0.000 0.749 1839 L CB -0.822 41.062 42.059 -0.291 0.000 0.901 1839 L HN 0.327 nan 8.230 nan 0.000 0.433 1840 D N -0.428 119.944 120.400 -0.047 0.000 2.144 1840 D HA -0.118 4.522 4.640 0.001 0.000 0.200 1840 D C 2.429 178.688 176.300 -0.069 0.000 0.978 1840 D CA 1.042 55.051 54.000 0.016 0.000 0.833 1840 D CB 0.050 40.902 40.800 0.087 0.000 0.961 1840 D HN 0.084 nan 8.370 nan 0.000 0.470 1841 S N -0.234 115.319 115.700 -0.246 0.000 2.368 1841 S HA -0.084 4.386 4.470 0.001 0.000 0.224 1841 S C 2.229 176.667 174.600 -0.269 0.000 1.029 1841 S CA 0.450 58.473 58.200 -0.295 0.000 0.988 1841 S CB -0.026 62.878 63.200 -0.493 0.000 0.838 1841 S HN 0.063 nan 8.310 nan 0.000 0.462 1842 V N 1.723 121.521 119.914 -0.192 0.000 2.307 1842 V HA -0.134 3.987 4.120 0.001 0.000 0.245 1842 V C 2.590 178.718 176.094 0.057 0.000 1.045 1842 V CA 1.621 63.868 62.300 -0.089 0.000 1.024 1842 V CB -1.095 30.721 31.823 -0.012 0.000 0.651 1842 V HN 0.518 nan 8.190 nan 0.000 0.449 1843 A N -0.124 122.779 122.820 0.138 0.000 1.902 1843 A HA -0.158 4.162 4.320 0.001 0.000 0.217 1843 A C 2.124 179.811 177.584 0.172 0.000 1.181 1843 A CA 1.795 53.921 52.037 0.149 0.000 0.623 1843 A CB -0.555 18.593 19.000 0.247 0.000 0.818 1843 A HN 0.523 nan 8.150 nan 0.000 0.443 1844 L N -3.292 117.960 121.223 0.049 0.000 2.478 1844 L HA -0.002 4.339 4.340 0.001 0.000 0.223 1844 L C 0.797 177.767 176.870 0.167 0.000 1.140 1844 L CA 0.120 55.008 54.840 0.080 0.000 0.842 1844 L CB -0.408 41.629 42.059 -0.037 0.000 0.953 1844 L HN 0.481 nan 8.230 nan 0.000 0.452 1845 Y N 1.753 122.015 120.300 -0.063 0.000 3.001 1845 Y HA -0.312 4.239 4.550 0.001 0.000 0.207 1845 Y C 0.411 176.237 175.900 -0.123 0.000 1.231 1845 Y CA 0.786 58.804 58.100 -0.137 0.000 1.024 1845 Y CB -1.097 37.284 38.460 -0.132 0.000 1.267 1845 Y HN 0.454 nan 8.280 nan 0.000 0.501 1846 Q N 1.311 120.966 119.800 -0.243 0.000 2.296 1846 Q HA 0.411 4.751 4.340 0.001 0.000 0.254 1846 Q C -1.290 174.606 176.000 -0.174 0.000 0.936 1846 Q CA -0.669 55.033 55.803 -0.167 0.000 0.834 1846 Q CB 0.992 29.710 28.738 -0.033 0.000 1.340 1846 Q HN 0.426 nan 8.270 nan 0.000 0.428 1847 C N 4.624 123.830 119.300 -0.158 0.000 2.667 1847 C HA 0.261 4.722 4.460 0.001 0.000 0.392 1847 C C 0.050 175.132 174.990 0.153 0.000 1.332 1847 C CA 0.147 59.162 59.018 -0.005 0.000 1.594 1847 C CB -0.792 26.996 27.740 0.080 0.000 2.345 1847 C HN 0.864 nan 8.230 nan 0.000 0.594 1848 Q N 3.010 122.948 119.800 0.229 0.000 2.340 1848 Q HA 0.278 4.618 4.340 0.001 0.000 0.249 1848 Q C 0.049 176.343 176.000 0.491 0.000 0.957 1848 Q CA 0.437 56.454 55.803 0.356 0.000 0.882 1848 Q CB 0.617 29.619 28.738 0.440 0.000 1.235 1848 Q HN 0.794 nan 8.270 nan 0.000 0.439 1849 E N 1.026 121.428 120.200 0.337 0.000 2.392 1849 E HA -0.005 4.346 4.350 0.001 0.000 0.264 1849 E C 0.167 176.937 176.600 0.285 0.000 1.024 1849 E CA 0.173 56.714 56.400 0.235 0.000 0.903 1849 E CB 0.449 30.225 29.700 0.128 0.000 0.963 1849 E HN 0.596 nan 8.360 nan 0.000 0.432 1850 L N 3.159 124.439 121.223 0.095 0.000 2.376 1850 L HA -0.108 4.233 4.340 0.001 0.000 0.219 1850 L C 1.162 178.064 176.870 0.054 0.000 1.133 1850 L CA 0.152 54.986 54.840 -0.010 0.000 0.816 1850 L CB -0.417 41.497 42.059 -0.241 0.000 0.933 1850 L HN 0.567 nan 8.230 nan 0.000 0.449 1851 D N 0.703 121.121 120.400 0.030 0.000 2.154 1851 D HA -0.226 4.414 4.640 0.001 0.000 0.190 1851 D C 2.255 178.532 176.300 -0.039 0.000 1.003 1851 D CA 2.397 56.391 54.000 -0.010 0.000 0.849 1851 D CB -0.499 40.293 40.800 -0.013 0.000 0.942 1851 D HN 0.424 nan 8.370 nan 0.000 0.446 1852 T N -2.189 112.301 114.554 -0.108 0.000 2.942 1852 T HA -0.108 4.242 4.350 0.001 0.000 0.265 1852 T C 1.956 176.517 174.700 -0.232 0.000 1.062 1852 T CA 0.643 62.603 62.100 -0.233 0.000 1.139 1852 T CB -0.675 67.945 68.868 -0.414 0.000 0.883 1852 T HN 0.244 nan 8.240 nan 0.000 0.468 1853 Y N 0.710 121.041 120.300 0.053 0.000 2.523 1853 Y HA 0.451 5.002 4.550 0.001 0.000 0.279 1853 Y C 1.118 177.027 175.900 0.015 0.000 1.139 1853 Y CA -0.771 57.369 58.100 0.066 0.000 1.296 1853 Y CB -0.072 38.470 38.460 0.137 0.000 1.045 1853 Y HN 0.166 nan 8.280 nan 0.000 0.538 1854 L N 1.863 123.143 121.223 0.095 0.000 2.462 1854 L HA 0.037 4.378 4.340 0.001 0.000 0.272 1854 L C -0.358 176.541 176.870 0.049 0.000 1.166 1854 L CA -0.133 54.728 54.840 0.035 0.000 0.880 1854 L CB 0.360 42.414 42.059 -0.008 0.000 1.142 1854 L HN 0.083 nan 8.230 nan 0.000 0.473 1855 I N 7.066 127.669 120.570 0.054 0.000 2.325 1855 I HA 0.242 4.412 4.170 0.001 0.000 0.291 1855 I C -1.851 174.325 176.117 0.099 0.000 1.019 1855 I CA -2.211 59.143 61.300 0.089 0.000 1.302 1855 I CB 0.947 38.992 38.000 0.076 0.000 1.401 1855 I HN 0.373 nan 8.210 nan 0.000 0.485 1856 P HA 0.119 nan 4.420 nan 0.000 0.271 1856 P C -0.847 176.507 177.300 0.090 0.000 1.216 1856 P CA -0.380 62.754 63.100 0.057 0.000 0.771 1856 P CB 0.839 32.538 31.700 -0.001 0.000 0.864 1857 Q N 2.393 122.219 119.800 0.043 0.000 2.312 1857 Q HA 0.457 4.797 4.340 0.001 0.000 0.263 1857 Q C 0.161 176.169 176.000 0.012 0.000 0.995 1857 Q CA -0.784 55.051 55.803 0.053 0.000 0.853 1857 Q CB 1.766 30.523 28.738 0.032 0.000 1.300 1857 Q HN 0.470 nan 8.270 nan 0.000 0.448 1858 I N -0.051 120.531 120.570 0.019 0.000 2.385 1858 I HA 0.495 4.666 4.170 0.001 0.000 0.294 1858 I C -1.986 174.136 176.117 0.007 0.000 0.988 1858 I CA -1.905 59.394 61.300 -0.003 0.000 1.265 1858 I CB 0.122 38.114 38.000 -0.014 0.000 1.388 1858 I HN 0.298 nan 8.210 nan 0.000 0.480 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 -0.007 0.000 0.726