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 3k0k_1_A DATA FIRST_RESID 1649 DATA SEQUENCE RMSMVVSGLT PEEFMLVYKF ARKHHITLTN LITEETTHVV MKTDAEFVCE DATA SEQUENCE RTLKYFLGIA GGKWVVSYFW VTQSIKERKM LNEHDFEVRG DVVNGRNHQG DATA SEQUENCE PKRARESQDR KIFRGLEICC YGPFTNMPTD QLEWMVQLCG ASVVKELSSF DATA SEQUENCE TLGTGVHPIV VVQPDAWTED NGFHAIGQMC EAPVVTREWV LDSVALYQCQ DATA SEQUENCE ELDTYLIPQI P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1649 R HA 0.000 nan 4.340 nan 0.000 0.208 1649 R C 0.000 176.380 176.300 0.133 0.000 0.893 1649 R CA 0.000 56.157 56.100 0.095 0.000 0.921 1649 R CB 0.000 30.342 30.300 0.069 0.000 0.687 1650 M N 1.068 120.735 119.600 0.112 0.000 2.157 1650 M HA 0.465 4.947 4.480 0.002 0.000 0.354 1650 M C -0.700 175.659 176.300 0.098 0.000 1.170 1650 M CA -0.366 55.006 55.300 0.121 0.000 1.060 1650 M CB 1.766 34.362 32.600 -0.006 0.000 1.615 1650 M HN 0.407 nan 8.290 nan 0.000 0.460 1651 S N 4.837 120.637 115.700 0.167 0.000 2.614 1651 S HA 0.722 5.193 4.470 0.002 0.000 0.288 1651 S C -0.970 173.744 174.600 0.190 0.000 1.137 1651 S CA -0.760 57.526 58.200 0.144 0.000 0.992 1651 S CB 0.988 64.271 63.200 0.138 0.000 1.026 1651 S HN 0.737 nan 8.310 nan 0.000 0.486 1652 M N 4.070 123.759 119.600 0.149 0.000 2.598 1652 M HA 0.673 5.155 4.480 0.002 0.000 0.317 1652 M C -0.499 175.895 176.300 0.158 0.000 1.179 1652 M CA -1.013 54.395 55.300 0.180 0.000 0.936 1652 M CB 1.982 34.677 32.600 0.158 0.000 1.713 1652 M HN 0.528 nan 8.290 nan 0.000 0.460 1653 V N 0.159 120.175 119.914 0.170 0.000 3.102 1653 V HA 0.934 5.055 4.120 0.002 0.000 0.312 1653 V C -0.797 175.384 176.094 0.145 0.000 1.135 1653 V CA -0.797 61.597 62.300 0.156 0.000 1.022 1653 V CB 1.869 33.791 31.823 0.165 0.000 1.056 1653 V HN 0.804 nan 8.190 nan 0.000 0.436 1654 V N -0.110 119.888 119.914 0.140 0.000 3.019 1654 V HA 0.993 5.114 4.120 0.002 0.000 0.317 1654 V C -0.190 175.981 176.094 0.129 0.000 1.094 1654 V CA 0.097 62.469 62.300 0.121 0.000 1.000 1654 V CB 1.605 33.472 31.823 0.074 0.000 1.060 1654 V HN 1.740 nan 8.190 nan 0.000 0.443 1655 S N 1.165 116.923 115.700 0.097 0.000 2.540 1655 S HA 0.703 5.175 4.470 0.002 0.000 0.275 1655 S C 0.582 175.199 174.600 0.028 0.000 1.123 1655 S CA 0.611 58.856 58.200 0.075 0.000 0.907 1655 S CB 1.137 64.385 63.200 0.080 0.000 1.081 1655 S HN 2.882 nan 8.310 nan 0.000 0.476 1656 G N 2.439 111.247 108.800 0.014 0.000 2.153 1656 G HA2 -0.190 3.771 3.960 0.002 0.000 0.252 1656 G HA3 -0.190 3.771 3.960 0.002 0.000 0.252 1656 G C -0.111 174.750 174.900 -0.066 0.000 0.994 1656 G CA 0.667 45.753 45.100 -0.024 0.000 0.698 1656 G HN 0.810 nan 8.290 nan 0.000 0.521 1657 L N 0.774 121.962 121.223 -0.058 0.000 2.399 1657 L HA 0.666 5.008 4.340 0.002 0.000 0.265 1657 L C 1.390 178.221 176.870 -0.066 0.000 1.089 1657 L CA -0.331 54.431 54.840 -0.131 0.000 0.802 1657 L CB 1.296 43.279 42.059 -0.126 0.000 1.180 1657 L HN 0.354 nan 8.230 nan 0.000 0.454 1658 T N -2.409 112.087 114.554 -0.097 0.000 2.881 1658 T HA 0.310 4.661 4.350 0.002 0.000 0.278 1658 T C -2.034 172.670 174.700 0.007 0.000 0.982 1658 T CA -1.796 60.276 62.100 -0.047 0.000 0.989 1658 T CB 1.617 70.453 68.868 -0.053 0.000 1.058 1658 T HN 0.291 nan 8.240 nan 0.000 0.529 1659 P HA -0.165 nan 4.420 nan 0.000 0.214 1659 P C 1.782 179.134 177.300 0.086 0.000 1.163 1659 P CA 1.266 64.373 63.100 0.010 0.000 0.883 1659 P CB -0.005 31.666 31.700 -0.048 0.000 0.788 1660 E N 0.981 121.208 120.200 0.045 0.000 2.070 1660 E HA -0.247 4.105 4.350 0.002 0.000 0.197 1660 E C 1.737 178.391 176.600 0.090 0.000 1.004 1660 E CA 1.556 57.993 56.400 0.062 0.000 0.805 1660 E CB -1.398 28.323 29.700 0.035 0.000 0.744 1660 E HN 0.403 nan 8.360 nan 0.000 0.451 1661 E N 0.304 120.525 120.200 0.035 0.000 2.070 1661 E HA -0.181 4.170 4.350 0.002 0.000 0.197 1661 E C 2.075 178.726 176.600 0.085 0.000 1.004 1661 E CA 1.290 57.675 56.400 -0.025 0.000 0.805 1661 E CB -0.508 28.967 29.700 -0.375 0.000 0.744 1661 E HN 0.299 nan 8.360 nan 0.000 0.451 1662 F N 1.223 121.151 119.950 -0.037 0.000 2.134 1662 F HA -0.229 4.300 4.527 0.002 0.000 0.299 1662 F C 2.310 178.168 175.800 0.096 0.000 1.097 1662 F CA 1.129 59.146 58.000 0.028 0.000 1.264 1662 F CB 0.060 39.060 39.000 -0.000 0.000 1.001 1662 F HN -0.060 nan 8.300 nan 0.000 0.479 1663 M N 0.044 119.864 119.600 0.365 0.000 2.159 1663 M HA -0.195 4.286 4.480 0.002 0.000 0.263 1663 M C 2.316 178.745 176.300 0.216 0.000 1.063 1663 M CA 1.391 56.863 55.300 0.286 0.000 1.110 1663 M CB -1.435 31.274 32.600 0.181 0.000 1.374 1663 M HN 0.284 nan 8.290 nan 0.000 0.411 1664 L N -0.769 120.554 121.223 0.167 0.000 2.017 1664 L HA -0.212 4.130 4.340 0.002 0.000 0.208 1664 L C 2.460 179.388 176.870 0.097 0.000 1.073 1664 L CA 0.955 55.870 54.840 0.124 0.000 0.745 1664 L CB -0.558 41.584 42.059 0.139 0.000 0.894 1664 L HN 0.075 nan 8.230 nan 0.000 0.432 1665 V N -1.060 118.903 119.914 0.080 0.000 2.287 1665 V HA -0.354 3.767 4.120 0.002 0.000 0.248 1665 V C 2.188 178.306 176.094 0.040 0.000 1.053 1665 V CA 1.891 64.200 62.300 0.015 0.000 1.027 1665 V CB -0.732 31.022 31.823 -0.115 0.000 0.646 1665 V HN 0.388 nan 8.190 nan 0.000 0.447 1666 Y N 1.161 121.390 120.300 -0.117 0.000 2.081 1666 Y HA -0.325 4.226 4.550 0.002 0.000 0.280 1666 Y C 2.677 178.577 175.900 -0.001 0.000 1.163 1666 Y CA 2.382 60.456 58.100 -0.043 0.000 1.135 1666 Y CB -0.342 38.153 38.460 0.057 0.000 0.970 1666 Y HN 0.151 nan 8.280 nan 0.000 0.498 1667 K N -0.750 119.708 120.400 0.097 0.000 2.020 1667 K HA -0.290 4.031 4.320 0.002 0.000 0.212 1667 K C 2.192 178.744 176.600 -0.080 0.000 1.050 1667 K CA 2.042 58.327 56.287 -0.002 0.000 0.929 1667 K CB -0.808 31.724 32.500 0.052 0.000 0.714 1667 K HN 0.349 nan 8.250 nan 0.000 0.443 1668 F N 1.293 121.134 119.950 -0.183 0.000 2.091 1668 F HA -0.261 4.267 4.527 0.002 0.000 0.299 1668 F C 2.095 177.770 175.800 -0.208 0.000 1.103 1668 F CA 1.796 59.673 58.000 -0.204 0.000 1.228 1668 F CB -0.767 38.078 39.000 -0.258 0.000 0.984 1668 F HN 0.163 nan 8.300 nan 0.000 0.477 1669 A N 0.492 123.171 122.820 -0.237 0.000 1.883 1669 A HA -0.215 4.106 4.320 0.002 0.000 0.217 1669 A C 2.476 179.823 177.584 -0.395 0.000 1.186 1669 A CA 1.766 53.601 52.037 -0.337 0.000 0.624 1669 A CB -0.842 18.014 19.000 -0.240 0.000 0.822 1669 A HN 0.420 nan 8.150 nan 0.000 0.444 1670 R N -0.479 119.747 120.500 -0.456 0.000 2.075 1670 R HA -0.119 4.223 4.340 0.002 0.000 0.232 1670 R C 2.348 178.420 176.300 -0.379 0.000 1.126 1670 R CA 1.651 57.515 56.100 -0.394 0.000 0.963 1670 R CB -0.309 29.738 30.300 -0.422 0.000 0.858 1670 R HN 0.597 nan 8.270 nan 0.000 0.435 1671 K N -0.349 119.770 120.400 -0.469 0.000 2.063 1671 K HA -0.172 4.149 4.320 0.002 0.000 0.208 1671 K C 1.302 177.354 176.600 -0.914 0.000 1.048 1671 K CA 1.426 57.331 56.287 -0.636 0.000 0.928 1671 K CB -0.025 32.054 32.500 -0.701 0.000 0.713 1671 K HN 0.363 nan 8.250 nan 0.000 0.442 1672 H N -1.365 117.301 119.070 -0.672 0.000 2.586 1672 H HA 0.061 4.618 4.556 0.002 0.000 0.273 1672 H C -0.215 174.812 175.328 -0.500 0.000 0.997 1672 H CA 0.328 55.975 56.048 -0.669 0.000 1.177 1672 H CB 0.453 29.774 29.762 -0.735 0.000 1.471 1672 H HN 0.336 nan 8.280 nan 0.000 0.538 1673 H N -1.344 117.613 119.070 -0.187 0.000 2.992 1673 H HA -0.136 4.422 4.556 0.002 0.000 0.266 1673 H C 0.265 175.523 175.328 -0.117 0.000 1.200 1673 H CA 0.494 56.460 56.048 -0.136 0.000 1.135 1673 H CB -2.434 27.273 29.762 -0.092 0.000 1.282 1673 H HN 0.328 nan 8.280 nan 0.000 0.351 1674 I N 1.631 122.150 120.570 -0.085 0.000 2.474 1674 I HA 0.058 4.230 4.170 0.002 0.000 0.287 1674 I C 1.124 177.214 176.117 -0.045 0.000 1.048 1674 I CA 0.195 61.446 61.300 -0.082 0.000 1.383 1674 I CB 1.028 38.925 38.000 -0.173 0.000 1.412 1674 I HN -0.012 nan 8.210 nan 0.000 0.531 1675 T N 6.827 121.386 114.554 0.007 0.000 2.918 1675 T HA 0.363 4.715 4.350 0.002 0.000 0.302 1675 T C -0.455 174.278 174.700 0.055 0.000 1.045 1675 T CA -0.062 62.062 62.100 0.039 0.000 1.114 1675 T CB 0.759 69.665 68.868 0.063 0.000 0.965 1675 T HN 0.234 nan 8.240 nan 0.000 0.540 1676 L N 3.468 124.744 121.223 0.088 0.000 2.436 1676 L HA 0.705 5.047 4.340 0.002 0.000 0.268 1676 L C -0.160 176.807 176.870 0.163 0.000 0.974 1676 L CA -0.160 54.748 54.840 0.112 0.000 0.826 1676 L CB 2.009 44.128 42.059 0.100 0.000 1.291 1676 L HN 0.859 nan 8.230 nan 0.000 0.406 1677 T N 0.078 114.732 114.554 0.166 0.000 2.883 1677 T HA 0.468 4.820 4.350 0.002 0.000 0.296 1677 T C 0.381 175.199 174.700 0.197 0.000 1.117 1677 T CA -0.413 61.791 62.100 0.173 0.000 1.006 1677 T CB 1.288 70.239 68.868 0.137 0.000 1.191 1677 T HN 0.635 nan 8.240 nan 0.000 0.508 1678 N N -0.128 118.675 118.700 0.172 0.000 2.207 1678 N HA 0.217 4.958 4.740 0.002 0.000 0.182 1678 N C 0.055 175.650 175.510 0.141 0.000 1.020 1678 N CA 0.471 53.617 53.050 0.160 0.000 0.858 1678 N CB -0.018 38.533 38.487 0.107 0.000 0.991 1678 N HN 0.400 nan 8.380 nan 0.000 0.427 1679 L N 1.149 122.447 121.223 0.124 0.000 2.325 1679 L HA 0.438 4.780 4.340 0.002 0.000 0.278 1679 L C -0.519 176.440 176.870 0.149 0.000 1.023 1679 L CA -0.807 54.108 54.840 0.124 0.000 0.811 1679 L CB 2.274 44.387 42.059 0.091 0.000 1.249 1679 L HN 0.119 nan 8.230 nan 0.000 0.431 1680 I N 2.373 123.055 120.570 0.187 0.000 2.416 1680 I HA 0.275 4.447 4.170 0.002 0.000 0.288 1680 I C 0.408 176.713 176.117 0.313 0.000 1.051 1680 I CA 0.386 61.825 61.300 0.232 0.000 1.375 1680 I CB 0.916 39.057 38.000 0.235 0.000 1.407 1680 I HN 0.808 nan 8.210 nan 0.000 0.516 1681 T N 1.668 116.394 114.554 0.286 0.000 2.724 1681 T HA 0.401 4.752 4.350 0.002 0.000 0.274 1681 T C 0.835 175.759 174.700 0.373 0.000 0.984 1681 T CA -0.630 61.650 62.100 0.300 0.000 1.024 1681 T CB 1.047 69.991 68.868 0.127 0.000 1.320 1681 T HN 0.611 nan 8.240 nan 0.000 0.555 1682 E N 0.510 120.896 120.200 0.310 0.000 2.070 1682 E HA -0.201 4.150 4.350 0.002 0.000 0.197 1682 E C 1.863 178.564 176.600 0.168 0.000 1.004 1682 E CA 1.745 58.305 56.400 0.266 0.000 0.805 1682 E CB -0.171 29.640 29.700 0.185 0.000 0.744 1682 E HN 0.649 nan 8.360 nan 0.000 0.451 1683 E N 0.447 120.730 120.200 0.138 0.000 2.150 1683 E HA -0.043 4.308 4.350 0.002 0.000 0.193 1683 E C 0.438 177.114 176.600 0.128 0.000 0.985 1683 E CA 0.553 57.022 56.400 0.114 0.000 0.814 1683 E CB -0.348 29.411 29.700 0.097 0.000 0.752 1683 E HN 0.051 nan 8.360 nan 0.000 0.466 1684 T N 0.944 115.586 114.554 0.147 0.000 2.800 1684 T HA -0.016 4.336 4.350 0.002 0.000 0.283 1684 T C 1.273 176.060 174.700 0.145 0.000 0.999 1684 T CA 1.023 63.218 62.100 0.159 0.000 1.176 1684 T CB 0.611 69.577 68.868 0.164 0.000 0.973 1684 T HN 0.397 nan 8.240 nan 0.000 0.519 1685 T N 0.091 114.773 114.554 0.214 0.000 3.000 1685 T HA 0.127 4.478 4.350 0.002 0.000 0.248 1685 T C 0.297 175.046 174.700 0.082 0.000 1.034 1685 T CA 0.070 62.277 62.100 0.178 0.000 1.060 1685 T CB 0.083 69.132 68.868 0.302 0.000 0.983 1685 T HN 0.629 nan 8.240 nan 0.000 0.482 1686 H N -0.129 119.034 119.070 0.156 0.000 2.637 1686 H HA 0.738 5.295 4.556 0.002 0.000 0.363 1686 H C -1.283 174.130 175.328 0.142 0.000 1.131 1686 H CA -0.907 55.243 56.048 0.170 0.000 1.183 1686 H CB 2.138 32.018 29.762 0.197 0.000 1.637 1686 H HN 0.019 nan 8.280 nan 0.000 0.531 1687 V N 3.429 123.477 119.914 0.224 0.000 2.349 1687 V HA 0.193 4.314 4.120 0.002 0.000 0.284 1687 V C -0.412 175.796 176.094 0.191 0.000 1.014 1687 V CA -0.781 61.624 62.300 0.176 0.000 0.826 1687 V CB 1.447 33.334 31.823 0.107 0.000 1.009 1687 V HN 0.538 nan 8.190 nan 0.000 0.431 1688 V N 6.509 126.546 119.914 0.204 0.000 2.389 1688 V HA 0.350 4.471 4.120 0.002 0.000 0.264 1688 V C 0.343 176.537 176.094 0.167 0.000 1.049 1688 V CA -0.124 62.304 62.300 0.212 0.000 0.932 1688 V CB 0.926 32.886 31.823 0.228 0.000 1.011 1688 V HN 0.701 nan 8.190 nan 0.000 0.475 1689 M N 4.056 123.759 119.600 0.171 0.000 2.264 1689 M HA 0.427 4.909 4.480 0.002 0.000 0.352 1689 M C -0.083 176.292 176.300 0.125 0.000 1.173 1689 M CA -1.222 54.157 55.300 0.132 0.000 1.075 1689 M CB 1.173 33.860 32.600 0.144 0.000 1.621 1689 M HN 0.391 nan 8.290 nan 0.000 0.457 1690 K N 3.117 123.539 120.400 0.036 0.000 2.402 1690 K HA 0.173 4.494 4.320 0.002 0.000 0.285 1690 K C -0.308 176.326 176.600 0.055 0.000 1.054 1690 K CA 0.343 56.625 56.287 -0.007 0.000 1.001 1690 K CB 0.047 32.500 32.500 -0.077 0.000 0.946 1690 K HN 0.872 nan 8.250 nan 0.000 0.473 1691 T N 0.343 114.972 114.554 0.126 0.000 2.831 1691 T HA 0.544 4.896 4.350 0.002 0.000 0.287 1691 T C -0.531 174.305 174.700 0.226 0.000 1.070 1691 T CA -0.943 61.271 62.100 0.189 0.000 1.010 1691 T CB 1.060 70.134 68.868 0.345 0.000 1.264 1691 T HN 0.530 nan 8.240 nan 0.000 0.532 1692 D N -0.298 120.214 120.400 0.187 0.000 2.432 1692 D HA 0.556 5.197 4.640 0.002 0.000 0.258 1692 D C 1.742 178.113 176.300 0.118 0.000 1.146 1692 D CA -0.327 53.770 54.000 0.162 0.000 1.015 1692 D CB 0.348 41.183 40.800 0.058 0.000 1.107 1692 D HN 0.705 nan 8.370 nan 0.000 0.529 1693 A N -0.091 122.722 122.820 -0.012 0.000 2.009 1693 A HA -0.276 4.045 4.320 0.002 0.000 0.222 1693 A C 1.517 178.752 177.584 -0.581 0.000 1.175 1693 A CA 1.720 53.564 52.037 -0.322 0.000 0.651 1693 A CB -0.803 18.053 19.000 -0.240 0.000 0.815 1693 A HN 0.693 nan 8.150 nan 0.000 0.459 1694 E N -2.140 117.839 120.200 -0.369 0.000 2.437 1694 E HA 0.352 4.704 4.350 0.002 0.000 0.195 1694 E C -0.674 175.805 176.600 -0.201 0.000 1.029 1694 E CA -0.451 55.715 56.400 -0.389 0.000 0.948 1694 E CB -0.193 29.408 29.700 -0.164 0.000 1.082 1694 E HN 0.595 nan 8.360 nan 0.000 0.456 1695 F N -1.121 118.886 119.950 0.094 0.000 2.988 1695 F HA -0.256 4.273 4.527 0.003 0.000 0.287 1695 F C 0.194 176.036 175.800 0.071 0.000 0.781 1695 F CA -0.321 57.754 58.000 0.125 0.000 1.221 1695 F CB -1.798 37.263 39.000 0.101 0.000 1.392 1695 F HN -0.066 nan 8.300 nan 0.000 0.425 1696 V N 0.546 120.552 119.914 0.153 0.000 2.607 1696 V HA 0.466 4.587 4.120 0.002 0.000 0.289 1696 V C 0.708 176.834 176.094 0.053 0.000 1.053 1696 V CA -0.454 61.888 62.300 0.070 0.000 0.996 1696 V CB 1.422 33.255 31.823 0.017 0.000 0.995 1696 V HN 0.454 nan 8.190 nan 0.000 0.476 1697 C N 2.599 121.884 119.300 -0.026 0.000 2.973 1697 C HA 0.751 5.213 4.460 0.002 0.000 0.329 1697 C C -0.151 174.709 174.990 -0.218 0.000 1.327 1697 C CA -0.926 58.037 59.018 -0.091 0.000 1.632 1697 C CB 1.368 29.051 27.740 -0.095 0.000 2.098 1697 C HN 0.881 nan 8.230 nan 0.000 0.469 1698 E N 0.294 120.360 120.200 -0.222 0.000 2.345 1698 E HA 0.318 4.670 4.350 0.002 0.000 0.259 1698 E C -0.380 175.908 176.600 -0.520 0.000 1.117 1698 E CA -0.363 55.878 56.400 -0.264 0.000 0.913 1698 E CB 0.647 30.264 29.700 -0.139 0.000 1.057 1698 E HN 0.512 nan 8.360 nan 0.000 0.432 1699 R N 1.585 121.809 120.500 -0.461 0.000 2.205 1699 R HA 0.164 4.505 4.340 0.002 0.000 0.342 1699 R C -0.108 176.027 176.300 -0.275 0.000 1.058 1699 R CA -0.157 55.589 56.100 -0.589 0.000 0.904 1699 R CB 0.336 30.467 30.300 -0.281 0.000 1.089 1699 R HN 0.512 nan 8.270 nan 0.000 0.471 1700 T N -0.862 113.548 114.554 -0.240 0.000 2.930 1700 T HA 0.177 4.529 4.350 0.002 0.000 0.290 1700 T C 0.977 175.721 174.700 0.074 0.000 1.052 1700 T CA -1.012 61.079 62.100 -0.016 0.000 1.017 1700 T CB 1.428 70.306 68.868 0.017 0.000 1.137 1700 T HN 0.316 nan 8.240 nan 0.000 0.511 1701 L N 1.400 122.752 121.223 0.216 0.000 2.021 1701 L HA -0.067 4.274 4.340 0.002 0.000 0.215 1701 L C 2.422 179.422 176.870 0.218 0.000 1.074 1701 L CA 1.960 56.983 54.840 0.304 0.000 0.760 1701 L CB -1.027 41.166 42.059 0.223 0.000 0.889 1701 L HN 0.826 nan 8.230 nan 0.000 0.433 1702 K N -1.928 118.563 120.400 0.151 0.000 2.097 1702 K HA -0.239 4.082 4.320 0.002 0.000 0.206 1702 K C 2.068 178.722 176.600 0.089 0.000 1.049 1702 K CA 1.720 58.080 56.287 0.122 0.000 0.933 1702 K CB -0.600 31.974 32.500 0.122 0.000 0.717 1702 K HN 0.383 nan 8.250 nan 0.000 0.442 1703 Y N 1.163 121.406 120.300 -0.095 0.000 2.014 1703 Y HA -0.326 4.226 4.550 0.003 0.000 0.272 1703 Y C 1.825 177.627 175.900 -0.163 0.000 1.164 1703 Y CA 1.698 59.680 58.100 -0.195 0.000 1.114 1703 Y CB -0.728 37.503 38.460 -0.381 0.000 0.961 1703 Y HN -0.049 nan 8.280 nan 0.000 0.489 1704 F N -0.158 119.790 119.950 -0.004 0.000 2.065 1704 F HA -0.306 4.222 4.527 0.002 0.000 0.298 1704 F C 2.431 178.117 175.800 -0.190 0.000 1.112 1704 F CA 1.483 59.401 58.000 -0.137 0.000 1.212 1704 F CB -0.714 38.273 39.000 -0.022 0.000 0.975 1704 F HN 0.062 nan 8.300 nan 0.000 0.476 1705 L N -0.255 120.999 121.223 0.051 0.000 2.191 1705 L HA -0.147 4.195 4.340 0.002 0.000 0.212 1705 L C 2.736 179.490 176.870 -0.193 0.000 1.103 1705 L CA 1.026 55.776 54.840 -0.149 0.000 0.769 1705 L CB -1.358 40.612 42.059 -0.149 0.000 0.908 1705 L HN 0.271 nan 8.230 nan 0.000 0.438 1706 G N 0.774 109.496 108.800 -0.130 0.000 2.511 1706 G HA2 -0.265 3.696 3.960 0.002 0.000 0.216 1706 G HA3 -0.265 3.696 3.960 0.002 0.000 0.216 1706 G C 1.536 176.292 174.900 -0.240 0.000 1.218 1706 G CA 0.912 45.919 45.100 -0.155 0.000 0.788 1706 G HN 0.268 nan 8.290 nan 0.000 0.560 1707 I N 1.657 122.054 120.570 -0.289 0.000 2.163 1707 I HA -0.205 3.966 4.170 0.002 0.000 0.243 1707 I C 3.275 179.216 176.117 -0.295 0.000 1.085 1707 I CA 1.101 62.203 61.300 -0.330 0.000 1.347 1707 I CB -0.243 37.564 38.000 -0.322 0.000 1.044 1707 I HN 0.241 nan 8.210 nan 0.000 0.408 1708 A N 0.468 123.163 122.820 -0.207 0.000 2.084 1708 A HA -0.141 4.180 4.320 0.002 0.000 0.221 1708 A C 2.221 179.660 177.584 -0.240 0.000 1.161 1708 A CA 1.920 53.845 52.037 -0.186 0.000 0.653 1708 A CB -1.097 17.765 19.000 -0.230 0.000 0.802 1708 A HN 0.525 nan 8.150 nan 0.000 0.457 1709 G N -2.267 106.368 108.800 -0.275 0.000 3.126 1709 G HA2 0.380 4.341 3.960 0.002 0.000 0.224 1709 G HA3 0.380 4.341 3.960 0.002 0.000 0.224 1709 G C 1.075 175.823 174.900 -0.254 0.000 1.142 1709 G CA 0.471 45.423 45.100 -0.246 0.000 0.759 1709 G HN 1.512 nan 8.290 nan 0.000 0.550 1710 G N 0.613 109.212 108.800 -0.335 0.000 2.283 1710 G HA2 -0.309 3.653 3.960 0.002 0.000 0.280 1710 G HA3 -0.309 3.653 3.960 0.002 0.000 0.280 1710 G C 0.494 175.139 174.900 -0.425 0.000 1.029 1710 G CA 0.742 45.591 45.100 -0.417 0.000 0.840 1710 G HN 0.595 nan 8.290 nan 0.000 0.505 1711 K N -1.654 118.533 120.400 -0.355 0.000 2.155 1711 K HA 0.349 4.670 4.320 0.002 0.000 0.237 1711 K C 0.101 176.434 176.600 -0.446 0.000 1.040 1711 K CA -0.706 55.383 56.287 -0.330 0.000 0.912 1711 K CB 0.699 33.098 32.500 -0.167 0.000 1.137 1711 K HN 0.204 nan 8.250 nan 0.000 0.498 1712 W N 1.105 122.178 121.300 -0.379 0.000 2.419 1712 W HA 0.168 4.829 4.660 0.002 0.000 0.312 1712 W C -0.540 175.827 176.519 -0.254 0.000 1.323 1712 W CA -0.501 56.597 57.345 -0.410 0.000 1.293 1712 W CB 0.656 29.709 29.460 -0.680 0.000 1.324 1712 W HN 0.046 nan 8.180 nan 0.000 0.512 1713 V N 7.001 126.932 119.914 0.029 0.000 2.277 1713 V HA 0.277 4.399 4.120 0.002 0.000 0.269 1713 V C -0.100 176.044 176.094 0.084 0.000 1.036 1713 V CA -0.842 61.482 62.300 0.040 0.000 0.821 1713 V CB 0.295 32.090 31.823 -0.046 0.000 1.052 1713 V HN 0.316 nan 8.190 nan 0.000 0.462 1714 V N 2.321 122.292 119.914 0.094 0.000 2.769 1714 V HA 0.755 4.876 4.120 0.002 0.000 0.312 1714 V C 0.102 176.283 176.094 0.146 0.000 1.061 1714 V CA -0.501 61.826 62.300 0.045 0.000 0.931 1714 V CB 2.129 33.853 31.823 -0.164 0.000 1.010 1714 V HN 0.639 nan 8.190 nan 0.000 0.433 1715 S N 2.704 118.513 115.700 0.183 0.000 2.562 1715 S HA 0.177 4.648 4.470 0.002 0.000 0.281 1715 S C 0.701 175.472 174.600 0.285 0.000 1.333 1715 S CA 0.302 58.700 58.200 0.329 0.000 1.052 1715 S CB -0.013 63.569 63.200 0.637 0.000 0.884 1715 S HN 1.060 nan 8.310 nan 0.000 0.506 1716 Y N 4.540 124.873 120.300 0.055 0.000 2.332 1716 Y HA -0.254 4.297 4.550 0.002 0.000 0.283 1716 Y C 1.141 176.930 175.900 -0.186 0.000 1.186 1716 Y CA 1.829 59.857 58.100 -0.119 0.000 1.266 1716 Y CB -0.315 38.003 38.460 -0.237 0.000 0.973 1716 Y HN 0.832 nan 8.280 nan 0.000 0.548 1717 F N -1.792 118.165 119.950 0.012 0.000 2.451 1717 F HA -0.196 4.332 4.527 0.002 0.000 0.299 1717 F C 2.006 177.536 175.800 -0.451 0.000 1.101 1717 F CA 0.839 58.790 58.000 -0.082 0.000 1.436 1717 F CB -0.531 38.678 39.000 0.348 0.000 1.074 1717 F HN 0.279 nan 8.300 nan 0.000 0.553 1718 W N 0.756 121.651 121.300 -0.675 0.000 2.354 1718 W HA -0.204 4.457 4.660 0.002 0.000 0.315 1718 W C 2.120 178.033 176.519 -1.010 0.000 1.206 1718 W CA 1.728 58.324 57.345 -1.248 0.000 1.290 1718 W CB -0.962 28.064 29.460 -0.724 0.000 1.152 1718 W HN -0.208 nan 8.180 nan 0.000 0.489 1719 V N 1.269 120.549 119.914 -1.057 0.000 2.219 1719 V HA -0.413 3.708 4.120 0.002 0.000 0.248 1719 V C 2.648 178.123 176.094 -1.032 0.000 1.053 1719 V CA 3.525 64.936 62.300 -1.482 0.000 1.009 1719 V CB -1.820 29.361 31.823 -1.069 0.000 0.636 1719 V HN 0.441 nan 8.190 nan 0.000 0.445 1720 T N -2.064 112.000 114.554 -0.816 0.000 2.833 1720 T HA -0.306 4.045 4.350 0.002 0.000 0.269 1720 T C 1.759 176.274 174.700 -0.308 0.000 1.054 1720 T CA 1.896 63.698 62.100 -0.497 0.000 1.135 1720 T CB -0.309 68.302 68.868 -0.428 0.000 0.869 1720 T HN 0.400 nan 8.240 nan 0.000 0.466 1721 Q N 1.192 120.800 119.800 -0.320 0.000 2.049 1721 Q HA 0.026 4.367 4.340 0.002 0.000 0.198 1721 Q C 2.657 178.549 176.000 -0.179 0.000 0.971 1721 Q CA 1.703 57.410 55.803 -0.160 0.000 0.833 1721 Q CB -0.571 28.127 28.738 -0.066 0.000 0.896 1721 Q HN 0.576 nan 8.270 nan 0.000 0.434 1722 S N 0.231 115.724 115.700 -0.345 0.000 2.359 1722 S HA -0.213 4.259 4.470 0.002 0.000 0.222 1722 S C 1.856 176.415 174.600 -0.069 0.000 1.038 1722 S CA 1.559 59.637 58.200 -0.203 0.000 1.051 1722 S CB -0.563 62.456 63.200 -0.303 0.000 0.944 1722 S HN 0.396 nan 8.310 nan 0.000 0.433 1723 I N 1.552 122.053 120.570 -0.115 0.000 2.113 1723 I HA -0.294 3.878 4.170 0.002 0.000 0.242 1723 I C 2.452 178.541 176.117 -0.045 0.000 1.064 1723 I CA 1.609 62.881 61.300 -0.046 0.000 1.320 1723 I CB -0.304 37.640 38.000 -0.094 0.000 1.028 1723 I HN 0.285 nan 8.210 nan 0.000 0.406 1724 K N 1.124 121.484 120.400 -0.067 0.000 2.585 1724 K HA -0.120 4.202 4.320 0.002 0.000 0.194 1724 K C 0.241 176.833 176.600 -0.013 0.000 1.037 1724 K CA 1.194 57.461 56.287 -0.033 0.000 0.964 1724 K CB 0.095 32.578 32.500 -0.027 0.000 0.787 1724 K HN 0.449 nan 8.250 nan 0.000 0.488 1725 E N 0.530 120.724 120.200 -0.009 0.000 3.521 1725 E HA 0.085 4.436 4.350 0.002 0.000 0.183 1725 E C -1.093 175.516 176.600 0.015 0.000 0.981 1725 E CA -0.381 56.024 56.400 0.008 0.000 1.349 1725 E CB 0.701 30.415 29.700 0.023 0.000 1.102 1725 E HN 0.134 nan 8.360 nan 0.000 0.449 1726 R N 1.769 122.273 120.500 0.007 0.000 2.440 1726 R HA -0.211 4.130 4.340 0.002 0.000 0.212 1726 R C -0.351 175.976 176.300 0.045 0.000 0.722 1726 R CA 0.811 56.915 56.100 0.007 0.000 0.482 1726 R CB -1.138 29.150 30.300 -0.020 0.000 1.257 1726 R HN 0.052 nan 8.270 nan 0.000 0.529 1727 K N -0.595 119.864 120.400 0.098 0.000 2.703 1727 K HA 0.199 4.521 4.320 0.002 0.000 0.285 1727 K C -0.489 176.147 176.600 0.059 0.000 1.014 1727 K CA -0.696 55.668 56.287 0.130 0.000 0.858 1727 K CB 0.780 33.322 32.500 0.070 0.000 1.467 1727 K HN 0.140 nan 8.250 nan 0.000 0.383 1728 M N 3.014 122.561 119.600 -0.088 0.000 2.341 1728 M HA 0.196 4.678 4.480 0.002 0.000 0.336 1728 M C -0.111 176.230 176.300 0.069 0.000 1.489 1728 M CA -0.262 54.939 55.300 -0.166 0.000 1.278 1728 M CB -0.275 32.102 32.600 -0.372 0.000 1.657 1728 M HN 0.264 nan 8.290 nan 0.000 0.455 1729 L N 4.745 126.058 121.223 0.150 0.000 2.418 1729 L HA 0.091 4.432 4.340 0.002 0.000 0.274 1729 L C 0.738 177.903 176.870 0.492 0.000 1.135 1729 L CA -0.479 54.551 54.840 0.317 0.000 0.870 1729 L CB -0.301 42.004 42.059 0.410 0.000 1.154 1729 L HN 0.560 nan 8.230 nan 0.000 0.462 1730 N N 2.728 121.578 118.700 0.250 0.000 2.225 1730 N HA -0.120 4.621 4.740 0.002 0.000 0.257 1730 N C 0.991 176.454 175.510 -0.079 0.000 1.252 1730 N CA 0.240 53.343 53.050 0.089 0.000 0.833 1730 N CB 0.721 39.220 38.487 0.021 0.000 1.068 1730 N HN 0.529 nan 8.380 nan 0.000 0.468 1731 E N 1.387 121.242 120.200 -0.576 0.000 2.171 1731 E HA -0.211 4.140 4.350 0.002 0.000 0.197 1731 E C 1.187 177.330 176.600 -0.762 0.000 0.997 1731 E CA 1.372 57.062 56.400 -1.182 0.000 0.810 1731 E CB -0.234 28.174 29.700 -2.155 0.000 0.738 1731 E HN 0.578 nan 8.360 nan 0.000 0.467 1732 H N 0.485 119.199 119.070 -0.594 0.000 2.400 1732 H HA -0.135 4.423 4.556 0.002 0.000 0.295 1732 H C 0.737 175.963 175.328 -0.169 0.000 1.118 1732 H CA 1.795 57.728 56.048 -0.192 0.000 1.256 1732 H CB 0.028 29.750 29.762 -0.066 0.000 1.365 1732 H HN 0.175 nan 8.280 nan 0.000 0.502 1733 D N -1.099 119.221 120.400 -0.134 0.000 2.342 1733 D HA 0.039 4.681 4.640 0.002 0.000 0.221 1733 D C -0.008 175.823 176.300 -0.783 0.000 1.101 1733 D CA 0.249 54.026 54.000 -0.371 0.000 0.837 1733 D CB 0.173 40.730 40.800 -0.406 0.000 0.938 1733 D HN 0.391 nan 8.370 nan 0.000 0.508 1734 F N 0.608 120.323 119.950 -0.393 0.000 2.825 1734 F HA 0.177 4.706 4.527 0.002 0.000 0.322 1734 F C 1.078 176.476 175.800 -0.669 0.000 1.127 1734 F CA -0.589 57.030 58.000 -0.635 0.000 1.164 1734 F CB 0.773 39.600 39.000 -0.288 0.000 1.101 1734 F HN -0.302 nan 8.300 nan 0.000 0.529 1735 E N 1.323 121.331 120.200 -0.320 0.000 2.442 1735 E HA 0.095 4.447 4.350 0.002 0.000 0.260 1735 E C -0.085 176.433 176.600 -0.138 0.000 1.148 1735 E CA 0.050 56.361 56.400 -0.147 0.000 0.976 1735 E CB 1.459 31.128 29.700 -0.051 0.000 0.967 1735 E HN 0.049 nan 8.360 nan 0.000 0.454 1736 V N 1.315 121.238 119.914 0.015 0.000 2.364 1736 V HA 0.222 4.344 4.120 0.002 0.000 0.272 1736 V C 0.895 177.027 176.094 0.062 0.000 1.036 1736 V CA -0.404 61.964 62.300 0.113 0.000 0.880 1736 V CB 1.019 32.954 31.823 0.187 0.000 0.991 1736 V HN 0.633 nan 8.190 nan 0.000 0.460 1737 R N 4.534 125.069 120.500 0.059 0.000 2.115 1737 R HA 0.354 4.695 4.340 0.002 0.000 0.230 1737 R C 1.033 177.178 176.300 -0.258 0.000 1.111 1737 R CA 0.970 57.048 56.100 -0.036 0.000 0.976 1737 R CB -0.076 30.232 30.300 0.013 0.000 0.870 1737 R HN 0.969 nan 8.270 nan 0.000 0.445 1738 G N 0.375 109.028 108.800 -0.245 0.000 2.348 1738 G HA2 0.244 4.205 3.960 0.002 0.000 0.296 1738 G HA3 0.244 4.205 3.960 0.002 0.000 0.296 1738 G C -2.030 172.799 174.900 -0.118 0.000 1.258 1738 G CA -0.419 44.358 45.100 -0.538 0.000 0.868 1738 G HN 0.238 nan 8.290 nan 0.000 0.488 1739 D N -2.717 117.661 120.400 -0.036 0.000 2.652 1739 D HA 0.454 5.096 4.640 0.002 0.000 0.285 1739 D C 0.915 177.209 176.300 -0.009 0.000 1.173 1739 D CA -0.002 53.962 54.000 -0.061 0.000 0.981 1739 D CB 1.506 42.209 40.800 -0.162 0.000 1.440 1739 D HN 1.081 nan 8.370 nan 0.000 0.485 1740 V N -1.431 118.461 119.914 -0.038 0.000 3.592 1740 V HA 0.127 4.248 4.120 0.002 0.000 0.272 1740 V C 0.527 176.641 176.094 0.034 0.000 1.228 1740 V CA 0.575 62.874 62.300 -0.002 0.000 1.173 1740 V CB -0.755 31.059 31.823 -0.015 0.000 0.873 1740 V HN 0.506 nan 8.190 nan 0.000 0.476 1741 V N -0.154 119.799 119.914 0.064 0.000 3.058 1741 V HA 0.229 4.350 4.120 0.002 0.000 0.233 1741 V C 1.706 177.883 176.094 0.138 0.000 1.255 1741 V CA 0.831 63.191 62.300 0.099 0.000 1.267 1741 V CB -0.120 31.773 31.823 0.116 0.000 1.049 1741 V HN 0.494 nan 8.190 nan 0.000 0.486 1742 N N 1.035 119.854 118.700 0.199 0.000 2.322 1742 N HA 0.336 5.078 4.740 0.002 0.000 0.194 1742 N C 0.687 176.396 175.510 0.332 0.000 1.126 1742 N CA 1.109 54.304 53.050 0.241 0.000 0.845 1742 N CB 1.041 39.657 38.487 0.215 0.000 0.976 1742 N HN 0.586 nan 8.380 nan 0.000 0.475 1743 G N 0.632 109.568 108.800 0.227 0.000 2.674 1743 G HA2 -0.164 3.797 3.960 0.002 0.000 0.686 1743 G HA3 -0.164 3.797 3.960 0.002 0.000 0.686 1743 G C 0.117 175.049 174.900 0.054 0.000 1.195 1743 G CA -0.828 44.366 45.100 0.157 0.000 0.776 1743 G HN 0.211 nan 8.290 nan 0.000 0.654 1744 R N 0.217 120.725 120.500 0.012 0.000 2.323 1744 R HA 0.066 4.408 4.340 0.002 0.000 0.198 1744 R C 0.490 176.748 176.300 -0.070 0.000 0.988 1744 R CA 0.581 56.661 56.100 -0.033 0.000 1.041 1744 R CB 0.146 30.442 30.300 -0.006 0.000 0.926 1744 R HN 0.283 nan 8.270 nan 0.000 0.476 1745 N N 0.114 118.774 118.700 -0.067 0.000 2.700 1745 N HA 0.021 4.762 4.740 0.002 0.000 0.242 1745 N C -0.670 174.848 175.510 0.012 0.000 1.541 1745 N CA -0.063 52.961 53.050 -0.043 0.000 0.764 1745 N CB 0.509 39.001 38.487 0.007 0.000 1.319 1745 N HN 0.294 nan 8.380 nan 0.000 0.518 1746 H N -0.820 118.286 119.070 0.060 0.000 2.986 1746 H HA 0.296 4.853 4.556 0.002 0.000 0.267 1746 H C -0.058 175.292 175.328 0.037 0.000 1.072 1746 H CA 0.136 56.215 56.048 0.052 0.000 1.202 1746 H CB 0.375 30.176 29.762 0.064 0.000 1.535 1746 H HN -0.068 nan 8.280 nan 0.000 0.522 1747 Q N 0.585 120.446 119.800 0.102 0.000 2.475 1747 Q HA -0.180 4.161 4.340 0.002 0.000 0.280 1747 Q C 1.406 177.491 176.000 0.142 0.000 1.234 1747 Q CA 0.845 56.699 55.803 0.084 0.000 0.873 1747 Q CB -2.382 26.384 28.738 0.046 0.000 1.256 1747 Q HN 0.785 nan 8.270 nan 0.000 0.475 1748 G N 2.061 111.072 108.800 0.352 0.000 2.679 1748 G HA2 -0.238 3.723 3.960 0.002 0.000 0.217 1748 G HA3 -0.238 3.723 3.960 0.002 0.000 0.217 1748 G C -0.703 174.161 174.900 -0.061 0.000 1.267 1748 G CA 1.338 46.550 45.100 0.188 0.000 0.799 1748 G HN 0.431 nan 8.290 nan 0.000 0.606 1749 P HA -0.164 nan 4.420 nan 0.000 0.217 1749 P C 1.581 178.687 177.300 -0.323 0.000 1.151 1749 P CA 1.845 64.784 63.100 -0.268 0.000 0.849 1749 P CB -0.117 31.463 31.700 -0.200 0.000 0.787 1750 K N 0.301 120.571 120.400 -0.217 0.000 1.977 1750 K HA -0.226 4.095 4.320 0.002 0.000 0.218 1750 K C 2.495 178.946 176.600 -0.248 0.000 1.051 1750 K CA 1.935 58.089 56.287 -0.222 0.000 0.953 1750 K CB -0.467 31.967 32.500 -0.111 0.000 0.727 1750 K HN -0.189 nan 8.250 nan 0.000 0.445 1751 R N 0.143 120.539 120.500 -0.172 0.000 2.113 1751 R HA -0.239 4.102 4.340 0.002 0.000 0.244 1751 R C 2.138 178.223 176.300 -0.358 0.000 1.142 1751 R CA 1.847 57.854 56.100 -0.155 0.000 0.953 1751 R CB -0.534 29.759 30.300 -0.012 0.000 0.860 1751 R HN 0.392 nan 8.270 nan 0.000 0.438 1752 A N 1.541 123.960 122.820 -0.668 0.000 1.851 1752 A HA -0.225 4.096 4.320 0.002 0.000 0.216 1752 A C 2.095 179.266 177.584 -0.688 0.000 1.195 1752 A CA 1.951 53.285 52.037 -1.172 0.000 0.622 1752 A CB -0.679 17.649 19.000 -1.121 0.000 0.831 1752 A HN 0.527 nan 8.150 nan 0.000 0.444 1753 R N 0.261 120.419 120.500 -0.570 0.000 2.261 1753 R HA -0.140 4.201 4.340 0.002 0.000 0.236 1753 R C 0.344 176.422 176.300 -0.369 0.000 1.141 1753 R CA 1.431 57.219 56.100 -0.520 0.000 1.001 1753 R CB -0.399 29.497 30.300 -0.674 0.000 0.866 1753 R HN 0.650 nan 8.270 nan 0.000 0.468 1754 E N 0.565 120.578 120.200 -0.312 0.000 2.609 1754 E HA 0.092 4.443 4.350 0.002 0.000 0.208 1754 E C -0.579 175.943 176.600 -0.129 0.000 1.013 1754 E CA -0.145 56.141 56.400 -0.190 0.000 1.093 1754 E CB 0.904 30.516 29.700 -0.146 0.000 1.129 1754 E HN 0.238 nan 8.360 nan 0.000 0.450 1755 S N -0.121 115.496 115.700 -0.139 0.000 2.600 1755 S HA 0.040 4.511 4.470 0.002 0.000 0.167 1755 S C 0.488 175.073 174.600 -0.026 0.000 0.832 1755 S CA -0.590 57.583 58.200 -0.045 0.000 0.927 1755 S CB -0.078 63.149 63.200 0.045 0.000 1.678 1755 S HN 0.017 nan 8.310 nan 0.000 0.554 1756 Q N 1.538 121.296 119.800 -0.071 0.000 2.403 1756 Q HA 0.074 4.415 4.340 0.002 0.000 0.203 1756 Q C 0.408 176.392 176.000 -0.027 0.000 0.932 1756 Q CA 0.683 56.452 55.803 -0.057 0.000 0.945 1756 Q CB -0.076 28.605 28.738 -0.095 0.000 1.045 1756 Q HN 0.872 nan 8.270 nan 0.000 0.511 1757 D N 0.017 120.404 120.400 -0.020 0.000 2.363 1757 D HA -0.001 4.640 4.640 0.002 0.000 0.214 1757 D C 0.098 176.398 176.300 -0.001 0.000 1.093 1757 D CA -0.174 53.821 54.000 -0.009 0.000 0.837 1757 D CB 0.178 40.971 40.800 -0.012 0.000 0.948 1757 D HN 0.173 nan 8.370 nan 0.000 0.507 1758 R N -0.040 120.463 120.500 0.004 0.000 3.107 1758 R HA 0.322 4.663 4.340 0.002 0.000 0.251 1758 R C -1.155 175.145 176.300 0.000 0.000 1.818 1758 R CA -0.696 55.406 56.100 0.002 0.000 1.228 1758 R CB 0.491 30.790 30.300 -0.001 0.000 1.459 1758 R HN -0.249 nan 8.270 nan 0.000 0.520 1759 K N 3.286 123.676 120.400 -0.015 0.000 2.172 1759 K HA 0.244 4.566 4.320 0.002 0.000 0.276 1759 K C 1.492 177.968 176.600 -0.207 0.000 1.013 1759 K CA -0.673 55.575 56.287 -0.065 0.000 0.913 1759 K CB 1.836 34.319 32.500 -0.028 0.000 1.055 1759 K HN 0.598 nan 8.250 nan 0.000 0.461 1760 I N -1.719 118.538 120.570 -0.523 0.000 2.462 1760 I HA -0.242 3.929 4.170 0.002 0.000 0.259 1760 I C 0.285 176.228 176.117 -0.289 0.000 1.156 1760 I CA 1.557 62.495 61.300 -0.603 0.000 1.417 1760 I CB -0.320 37.022 38.000 -1.096 0.000 1.088 1760 I HN 0.345 nan 8.210 nan 0.000 0.442 1761 F N 1.980 121.851 119.950 -0.131 0.000 2.850 1761 F HA 0.433 4.961 4.527 0.002 0.000 0.306 1761 F C 0.931 176.732 175.800 0.003 0.000 1.162 1761 F CA -1.470 56.511 58.000 -0.033 0.000 1.327 1761 F CB -0.912 38.073 39.000 -0.024 0.000 0.953 1761 F HN -0.106 nan 8.300 nan 0.000 0.507 1762 R N 0.177 120.758 120.500 0.135 0.000 2.523 1762 R HA 0.235 4.576 4.340 0.002 0.000 0.281 1762 R C 1.404 177.777 176.300 0.122 0.000 0.969 1762 R CA 1.211 57.370 56.100 0.099 0.000 1.093 1762 R CB -0.096 30.234 30.300 0.051 0.000 0.917 1762 R HN 0.567 nan 8.270 nan 0.000 0.408 1763 G N 3.162 112.034 108.800 0.119 0.000 2.249 1763 G HA2 -0.275 3.686 3.960 0.002 0.000 0.273 1763 G HA3 -0.275 3.686 3.960 0.002 0.000 0.273 1763 G C -0.198 174.804 174.900 0.171 0.000 1.036 1763 G CA 0.049 45.234 45.100 0.142 0.000 0.824 1763 G HN 0.427 nan 8.290 nan 0.000 0.504 1764 L N -0.710 120.600 121.223 0.145 0.000 2.362 1764 L HA 0.588 4.930 4.340 0.002 0.000 0.275 1764 L C 0.101 177.034 176.870 0.105 0.000 0.998 1764 L CA -0.819 54.092 54.840 0.119 0.000 0.820 1764 L CB 2.064 44.179 42.059 0.093 0.000 1.270 1764 L HN 0.106 nan 8.230 nan 0.000 0.415 1765 E N 3.660 123.927 120.200 0.112 0.000 2.134 1765 E HA 0.544 4.896 4.350 0.002 0.000 0.278 1765 E C -1.031 175.712 176.600 0.240 0.000 0.959 1765 E CA -0.353 56.157 56.400 0.183 0.000 0.783 1765 E CB 1.927 31.789 29.700 0.269 0.000 1.095 1765 E HN 0.403 nan 8.360 nan 0.000 0.399 1766 I N 2.631 123.314 120.570 0.188 0.000 2.474 1766 I HA 0.280 4.451 4.170 0.002 0.000 0.294 1766 I C -0.556 175.660 176.117 0.165 0.000 1.005 1766 I CA -0.941 60.462 61.300 0.172 0.000 1.113 1766 I CB 1.694 39.721 38.000 0.046 0.000 1.289 1766 I HN 0.512 nan 8.210 nan 0.000 0.436 1767 C N 6.955 126.380 119.300 0.208 0.000 2.291 1767 C HA 0.475 4.936 4.460 0.002 0.000 0.322 1767 C C 0.349 175.461 174.990 0.204 0.000 1.205 1767 C CA -0.613 58.461 59.018 0.092 0.000 1.495 1767 C CB -0.814 26.859 27.740 -0.111 0.000 2.127 1767 C HN 0.879 nan 8.230 nan 0.000 0.452 1768 C N 6.146 125.557 119.300 0.186 0.000 2.610 1768 C HA 0.229 4.690 4.460 0.002 0.000 0.382 1768 C C -0.213 175.058 174.990 0.469 0.000 1.287 1768 C CA -0.158 59.041 59.018 0.301 0.000 1.640 1768 C CB -2.043 25.715 27.740 0.030 0.000 2.335 1768 C HN 0.835 nan 8.230 nan 0.000 0.577 1769 Y N 3.176 123.722 120.300 0.409 0.000 2.335 1769 Y HA 0.626 5.177 4.550 0.002 0.000 0.338 1769 Y C 0.623 176.717 175.900 0.323 0.000 0.977 1769 Y CA 1.195 59.480 58.100 0.308 0.000 1.114 1769 Y CB 0.784 39.388 38.460 0.240 0.000 1.182 1769 Y HN 1.053 nan 8.280 nan 0.000 0.463 1770 G N 5.927 114.515 108.800 -0.352 0.000 2.568 1770 G HA2 -0.169 3.792 3.960 0.002 0.000 0.222 1770 G HA3 -0.169 3.792 3.960 0.002 0.000 0.222 1770 G C -2.991 171.697 174.900 -0.354 0.000 1.321 1770 G CA -0.646 44.174 45.100 -0.467 0.000 0.893 1770 G HN 0.666 nan 8.290 nan 0.000 0.569 1771 P HA 0.732 nan 4.420 nan 0.000 0.292 1771 P C -1.082 175.908 177.300 -0.518 0.000 1.283 1771 P CA -0.307 62.535 63.100 -0.429 0.000 0.835 1771 P CB 0.932 32.300 31.700 -0.553 0.000 1.017 1772 F N -0.123 119.791 119.950 -0.059 0.000 2.631 1772 F HA 0.640 5.169 4.527 0.003 0.000 0.328 1772 F C 0.960 176.759 175.800 -0.001 0.000 1.067 1772 F CA -0.286 57.714 58.000 -0.000 0.000 0.969 1772 F CB 1.770 40.784 39.000 0.023 0.000 1.332 1772 F HN 0.277 nan 8.300 nan 0.000 0.490 1773 T N -3.110 111.573 114.554 0.216 0.000 2.916 1773 T HA 0.389 4.740 4.350 0.002 0.000 0.292 1773 T C -0.053 174.727 174.700 0.133 0.000 1.055 1773 T CA -0.630 61.548 62.100 0.129 0.000 1.009 1773 T CB 1.672 70.593 68.868 0.087 0.000 1.118 1773 T HN 0.757 nan 8.240 nan 0.000 0.497 1774 N N -0.850 117.910 118.700 0.100 0.000 2.853 1774 N HA -0.209 4.532 4.740 0.002 0.000 0.239 1774 N C -0.297 175.278 175.510 0.109 0.000 0.967 1774 N CA 1.469 54.578 53.050 0.098 0.000 0.973 1774 N CB -0.778 37.772 38.487 0.105 0.000 1.104 1774 N HN 0.810 nan 8.380 nan 0.000 0.602 1775 M N 0.145 119.814 119.600 0.115 0.000 2.206 1775 M HA 0.352 4.834 4.480 0.002 0.000 0.272 1775 M C -2.938 173.402 176.300 0.066 0.000 1.012 1775 M CA -1.552 53.805 55.300 0.094 0.000 0.986 1775 M CB 1.929 34.583 32.600 0.089 0.000 1.740 1775 M HN -0.289 nan 8.290 nan 0.000 0.472 1776 P HA 0.271 nan 4.420 nan 0.000 0.275 1776 P C 0.237 177.509 177.300 -0.047 0.000 1.227 1776 P CA -0.178 62.938 63.100 0.027 0.000 0.781 1776 P CB 0.810 32.530 31.700 0.033 0.000 0.906 1777 T N 1.893 116.399 114.554 -0.080 0.000 2.592 1777 T HA -0.280 4.071 4.350 0.002 0.000 0.267 1777 T C 1.185 175.817 174.700 -0.112 0.000 1.060 1777 T CA 2.527 64.507 62.100 -0.200 0.000 1.167 1777 T CB -1.198 67.629 68.868 -0.069 0.000 0.863 1777 T HN 0.697 nan 8.240 nan 0.000 0.431 1778 D N 0.954 121.334 120.400 -0.032 0.000 2.190 1778 D HA -0.188 4.453 4.640 0.002 0.000 0.200 1778 D C 2.122 178.463 176.300 0.068 0.000 0.992 1778 D CA 0.952 54.956 54.000 0.007 0.000 0.854 1778 D CB -0.267 40.531 40.800 -0.003 0.000 0.936 1778 D HN 0.264 nan 8.370 nan 0.000 0.462 1779 Q N -0.219 119.624 119.800 0.073 0.000 2.049 1779 Q HA -0.024 4.317 4.340 0.002 0.000 0.198 1779 Q C 2.334 178.399 176.000 0.108 0.000 0.971 1779 Q CA 0.528 56.433 55.803 0.169 0.000 0.833 1779 Q CB -0.644 28.184 28.738 0.150 0.000 0.896 1779 Q HN 0.379 nan 8.270 nan 0.000 0.434 1780 L N 1.651 122.853 121.223 -0.035 0.000 2.042 1780 L HA -0.193 4.148 4.340 0.002 0.000 0.210 1780 L C 1.983 178.824 176.870 -0.049 0.000 1.076 1780 L CA 1.853 56.623 54.840 -0.116 0.000 0.749 1780 L CB -0.453 41.414 42.059 -0.319 0.000 0.893 1780 L HN 0.191 nan 8.230 nan 0.000 0.432 1781 E N -1.554 118.634 120.200 -0.020 0.000 2.038 1781 E HA -0.299 4.052 4.350 0.002 0.000 0.195 1781 E C 1.850 178.542 176.600 0.153 0.000 1.000 1781 E CA 1.565 57.992 56.400 0.045 0.000 0.803 1781 E CB -0.523 29.201 29.700 0.039 0.000 0.750 1781 E HN 0.648 nan 8.360 nan 0.000 0.448 1782 W N 1.640 122.928 121.300 -0.020 0.000 2.318 1782 W HA -0.230 4.431 4.660 0.002 0.000 0.313 1782 W C 2.128 178.656 176.519 0.015 0.000 1.221 1782 W CA 1.548 58.895 57.345 0.003 0.000 1.266 1782 W CB -0.646 28.817 29.460 0.005 0.000 1.150 1782 W HN 0.028 nan 8.180 nan 0.000 0.496 1783 M N 0.295 119.890 119.600 -0.008 0.000 2.255 1783 M HA -0.291 4.190 4.480 0.002 0.000 0.260 1783 M C 2.273 178.537 176.300 -0.061 0.000 1.069 1783 M CA 3.547 58.756 55.300 -0.152 0.000 1.089 1783 M CB -1.064 31.476 32.600 -0.100 0.000 1.269 1783 M HN -0.026 nan 8.290 nan 0.000 0.434 1784 V N -0.865 119.074 119.914 0.041 0.000 2.453 1784 V HA -0.297 3.824 4.120 0.002 0.000 0.252 1784 V C 1.842 178.039 176.094 0.171 0.000 1.068 1784 V CA 2.127 64.531 62.300 0.173 0.000 1.070 1784 V CB -1.331 30.532 31.823 0.066 0.000 0.664 1784 V HN 0.653 nan 8.190 nan 0.000 0.461 1785 Q N 0.194 120.060 119.800 0.111 0.000 2.084 1785 Q HA -0.077 4.264 4.340 0.002 0.000 0.202 1785 Q C 2.343 178.382 176.000 0.065 0.000 0.978 1785 Q CA 2.059 57.934 55.803 0.119 0.000 0.844 1785 Q CB -0.357 28.485 28.738 0.173 0.000 0.898 1785 Q HN 0.646 nan 8.270 nan 0.000 0.426 1786 L N -0.247 120.950 121.223 -0.043 0.000 2.187 1786 L HA -0.208 4.134 4.340 0.002 0.000 0.213 1786 L C 2.070 178.905 176.870 -0.059 0.000 1.100 1786 L CA 0.570 55.342 54.840 -0.114 0.000 0.765 1786 L CB -0.223 41.638 42.059 -0.330 0.000 0.904 1786 L HN 0.329 nan 8.230 nan 0.000 0.437 1787 C N -0.190 119.096 119.300 -0.023 0.000 2.697 1787 C HA 0.359 4.820 4.460 0.002 0.000 0.267 1787 C C 1.765 176.771 174.990 0.026 0.000 1.278 1787 C CA 0.286 59.256 59.018 -0.080 0.000 1.708 1787 C CB -0.956 26.581 27.740 -0.338 0.000 1.860 1787 C HN 0.811 nan 8.230 nan 0.000 0.589 1788 G N 0.365 109.227 108.800 0.103 0.000 2.159 1788 G HA2 -0.002 3.959 3.960 0.002 0.000 0.227 1788 G HA3 -0.002 3.959 3.960 0.002 0.000 0.227 1788 G C 0.210 175.212 174.900 0.170 0.000 0.986 1788 G CA 0.196 45.364 45.100 0.114 0.000 0.651 1788 G HN 0.819 nan 8.290 nan 0.000 0.523 1789 A N -0.290 122.669 122.820 0.231 0.000 2.292 1789 A HA 0.813 5.135 4.320 0.002 0.000 0.265 1789 A C 0.864 178.521 177.584 0.121 0.000 1.133 1789 A CA 0.929 53.067 52.037 0.169 0.000 0.807 1789 A CB 0.784 19.842 19.000 0.098 0.000 1.102 1789 A HN 1.724 nan 8.150 nan 0.000 0.502 1790 S N -0.838 114.923 115.700 0.103 0.000 2.561 1790 S HA 0.519 4.990 4.470 0.002 0.000 0.303 1790 S C -0.717 173.933 174.600 0.085 0.000 1.110 1790 S CA -0.649 57.606 58.200 0.092 0.000 1.034 1790 S CB 0.668 63.922 63.200 0.090 0.000 1.010 1790 S HN 0.751 nan 8.310 nan 0.000 0.482 1791 V N 4.929 124.885 119.914 0.070 0.000 2.649 1791 V HA 0.480 4.601 4.120 0.002 0.000 0.292 1791 V C -0.067 176.041 176.094 0.023 0.000 1.055 1791 V CA -0.382 61.949 62.300 0.051 0.000 1.023 1791 V CB 1.358 33.211 31.823 0.049 0.000 0.992 1791 V HN 0.717 nan 8.190 nan 0.000 0.480 1792 V N 4.903 124.806 119.914 -0.018 0.000 2.588 1792 V HA 0.435 4.557 4.120 0.002 0.000 0.304 1792 V C 0.518 176.542 176.094 -0.117 0.000 1.042 1792 V CA -0.754 61.479 62.300 -0.111 0.000 0.877 1792 V CB 1.987 33.634 31.823 -0.295 0.000 0.996 1792 V HN 0.821 nan 8.190 nan 0.000 0.425 1793 K N 1.468 121.814 120.400 -0.091 0.000 2.202 1793 K HA 0.246 4.568 4.320 0.002 0.000 0.201 1793 K C 0.380 176.962 176.600 -0.031 0.000 1.051 1793 K CA 0.609 56.875 56.287 -0.035 0.000 0.977 1793 K CB 0.530 33.023 32.500 -0.013 0.000 0.792 1793 K HN 0.662 nan 8.250 nan 0.000 0.469 1794 E N 1.112 121.253 120.200 -0.097 0.000 2.212 1794 E HA 0.189 4.541 4.350 0.002 0.000 0.268 1794 E C 1.075 177.542 176.600 -0.221 0.000 0.902 1794 E CA -0.331 56.026 56.400 -0.073 0.000 0.779 1794 E CB 1.979 31.654 29.700 -0.042 0.000 1.172 1794 E HN -0.121 nan 8.360 nan 0.000 0.409 1795 L N 1.177 122.294 121.223 -0.176 0.000 2.081 1795 L HA -0.265 4.076 4.340 0.002 0.000 0.212 1795 L C 2.264 179.043 176.870 -0.151 0.000 1.080 1795 L CA 1.976 56.668 54.840 -0.247 0.000 0.754 1795 L CB -0.530 41.415 42.059 -0.191 0.000 0.893 1795 L HN 0.504 nan 8.230 nan 0.000 0.433 1796 S N -2.426 113.227 115.700 -0.078 0.000 2.561 1796 S HA -0.016 4.456 4.470 0.002 0.000 0.225 1796 S C 1.602 176.188 174.600 -0.024 0.000 0.977 1796 S CA 0.557 58.749 58.200 -0.014 0.000 0.926 1796 S CB -0.008 63.191 63.200 -0.002 0.000 0.769 1796 S HN 0.273 nan 8.310 nan 0.000 0.533 1797 S N 0.872 116.504 115.700 -0.113 0.000 2.631 1797 S HA 0.350 4.821 4.470 0.002 0.000 0.217 1797 S C 0.062 174.624 174.600 -0.064 0.000 0.958 1797 S CA -0.559 57.586 58.200 -0.091 0.000 0.920 1797 S CB -0.415 62.714 63.200 -0.119 0.000 0.776 1797 S HN 0.546 nan 8.310 nan 0.000 0.517 1798 F N 2.491 122.437 119.950 -0.007 0.000 2.572 1798 F HA 0.020 4.548 4.527 0.002 0.000 0.370 1798 F C 1.223 177.014 175.800 -0.014 0.000 1.103 1798 F CA -0.042 57.950 58.000 -0.013 0.000 1.286 1798 F CB 0.354 39.339 39.000 -0.026 0.000 1.105 1798 F HN -0.123 nan 8.300 nan 0.000 0.583 1799 T N 6.273 120.967 114.554 0.233 0.000 2.825 1799 T HA 0.148 4.499 4.350 0.002 0.000 0.270 1799 T C 0.507 175.243 174.700 0.060 0.000 0.919 1799 T CA -0.227 61.937 62.100 0.107 0.000 1.159 1799 T CB -0.494 68.421 68.868 0.079 0.000 0.889 1799 T HN 0.282 nan 8.240 nan 0.000 0.565 1800 L N 2.818 124.068 121.223 0.045 0.000 2.479 1800 L HA 0.438 4.780 4.340 0.002 0.000 0.270 1800 L C 1.450 178.311 176.870 -0.016 0.000 1.236 1800 L CA 0.567 55.412 54.840 0.008 0.000 0.823 1800 L CB 0.029 42.094 42.059 0.011 0.000 1.098 1800 L HN 0.907 nan 8.230 nan 0.000 0.500 1801 G N 0.359 109.138 108.800 -0.036 0.000 2.456 1801 G HA2 -0.183 3.778 3.960 0.002 0.000 0.204 1801 G HA3 -0.183 3.778 3.960 0.002 0.000 0.204 1801 G C 0.212 175.064 174.900 -0.079 0.000 1.193 1801 G CA 0.590 45.663 45.100 -0.046 0.000 1.220 1801 G HN 0.888 nan 8.290 nan 0.000 0.565 1802 T N -3.748 110.748 114.554 -0.097 0.000 3.367 1802 T HA 0.370 4.721 4.350 0.002 0.000 0.273 1802 T C 2.636 177.218 174.700 -0.195 0.000 0.879 1802 T CA 1.812 63.822 62.100 -0.151 0.000 0.952 1802 T CB -0.442 68.360 68.868 -0.109 0.000 1.236 1802 T HN 2.213 nan 8.240 nan 0.000 0.532 1803 G N 2.437 111.167 108.800 -0.116 0.000 2.728 1803 G HA2 -0.170 3.791 3.960 0.002 0.000 0.224 1803 G HA3 -0.170 3.791 3.960 0.002 0.000 0.224 1803 G C 0.682 175.494 174.900 -0.146 0.000 1.139 1803 G CA 1.843 46.889 45.100 -0.091 0.000 0.761 1803 G HN 0.773 nan 8.290 nan 0.000 0.621 1804 V N -1.541 118.268 119.914 -0.175 0.000 3.193 1804 V HA 0.612 4.734 4.120 0.002 0.000 0.320 1804 V C -0.692 175.173 176.094 -0.382 0.000 1.112 1804 V CA -1.006 61.196 62.300 -0.163 0.000 1.026 1804 V CB 1.738 33.542 31.823 -0.032 0.000 1.128 1804 V HN 0.353 nan 8.190 nan 0.000 0.452 1805 H N 1.657 120.692 119.070 -0.057 0.000 2.800 1805 H HA 0.514 5.071 4.556 0.002 0.000 0.322 1805 H C -2.726 172.503 175.328 -0.164 0.000 0.979 1805 H CA -1.399 54.584 56.048 -0.109 0.000 1.277 1805 H CB 1.849 31.563 29.762 -0.080 0.000 1.484 1805 H HN 0.469 nan 8.280 nan 0.000 0.512 1806 P HA 0.454 nan 4.420 nan 0.000 0.285 1806 P C -0.729 176.321 177.300 -0.417 0.000 1.269 1806 P CA -0.606 62.197 63.100 -0.496 0.000 0.844 1806 P CB 2.111 33.083 31.700 -1.213 0.000 1.094 1807 I N 0.349 120.759 120.570 -0.268 0.000 2.680 1807 I HA 0.211 4.382 4.170 0.002 0.000 0.291 1807 I C -0.750 175.414 176.117 0.077 0.000 1.244 1807 I CA -1.077 60.121 61.300 -0.170 0.000 1.042 1807 I CB 2.527 40.361 38.000 -0.277 0.000 1.277 1807 I HN -0.050 nan 8.210 nan 0.000 0.423 1808 V N 6.380 126.332 119.914 0.062 0.000 2.370 1808 V HA 0.374 4.496 4.120 0.002 0.000 0.279 1808 V C -0.011 176.161 176.094 0.130 0.000 1.029 1808 V CA -0.656 61.745 62.300 0.168 0.000 0.870 1808 V CB 1.616 33.521 31.823 0.136 0.000 0.984 1808 V HN 0.406 nan 8.190 nan 0.000 0.451 1809 V N 6.514 126.557 119.914 0.215 0.000 2.394 1809 V HA 0.584 4.705 4.120 0.002 0.000 0.282 1809 V C 0.012 176.332 176.094 0.376 0.000 1.031 1809 V CA -0.355 62.098 62.300 0.256 0.000 0.881 1809 V CB 1.686 33.671 31.823 0.270 0.000 0.982 1809 V HN 0.756 nan 8.190 nan 0.000 0.451 1810 V N 2.482 122.550 119.914 0.257 0.000 3.001 1810 V HA 0.678 4.799 4.120 0.002 0.000 0.314 1810 V C -0.654 175.459 176.094 0.033 0.000 1.099 1810 V CA -0.827 61.563 62.300 0.151 0.000 0.989 1810 V CB 2.011 33.880 31.823 0.076 0.000 1.040 1810 V HN 0.825 nan 8.190 nan 0.000 0.434 1811 Q N 1.978 121.669 119.800 -0.181 0.000 2.454 1811 Q HA 0.415 4.757 4.340 0.002 0.000 0.255 1811 Q C -2.231 173.760 176.000 -0.015 0.000 1.034 1811 Q CA -1.823 53.920 55.803 -0.100 0.000 0.736 1811 Q CB 2.435 31.114 28.738 -0.098 0.000 1.210 1811 Q HN 0.634 nan 8.270 nan 0.000 0.500 1812 P HA -0.213 nan 4.420 nan 0.000 0.216 1812 P C 0.388 177.740 177.300 0.087 0.000 1.154 1812 P CA 1.270 64.156 63.100 -0.356 0.000 0.865 1812 P CB 0.391 31.694 31.700 -0.661 0.000 0.789 1813 D N -0.202 120.227 120.400 0.049 0.000 2.177 1813 D HA -0.210 4.431 4.640 0.002 0.000 0.189 1813 D C 1.922 178.301 176.300 0.131 0.000 1.002 1813 D CA 2.037 56.092 54.000 0.092 0.000 0.845 1813 D CB -1.179 39.660 40.800 0.064 0.000 0.960 1813 D HN 0.093 nan 8.370 nan 0.000 0.447 1814 A N -0.266 122.605 122.820 0.086 0.000 2.225 1814 A HA -0.085 4.236 4.320 0.002 0.000 0.215 1814 A C 0.215 177.783 177.584 -0.027 0.000 1.164 1814 A CA 0.386 52.420 52.037 -0.006 0.000 0.710 1814 A CB -0.623 18.307 19.000 -0.116 0.000 0.780 1814 A HN 0.204 nan 8.150 nan 0.000 0.473 1815 W N -1.566 119.743 121.300 0.016 0.000 2.376 1815 W HA 0.492 5.154 4.660 0.002 0.000 0.322 1815 W C 0.659 177.222 176.519 0.072 0.000 1.160 1815 W CA 0.044 57.429 57.345 0.067 0.000 1.218 1815 W CB 1.038 30.644 29.460 0.244 0.000 1.205 1815 W HN -0.087 nan 8.180 nan 0.000 0.559 1816 T N 2.747 117.445 114.554 0.241 0.000 3.410 1816 T HA 0.286 4.637 4.350 0.002 0.000 0.328 1816 T C -1.008 173.774 174.700 0.137 0.000 1.567 1816 T CA -0.275 61.920 62.100 0.160 0.000 1.626 1816 T CB -0.492 68.424 68.868 0.081 0.000 0.939 1816 T HN 0.353 nan 8.240 nan 0.000 0.656 1817 E N 1.269 121.556 120.200 0.146 0.000 2.410 1817 E HA 0.565 4.916 4.350 0.002 0.000 0.269 1817 E C -0.220 176.343 176.600 -0.061 0.000 0.937 1817 E CA -0.653 55.793 56.400 0.078 0.000 0.793 1817 E CB 1.692 31.536 29.700 0.240 0.000 1.314 1817 E HN 0.249 nan 8.360 nan 0.000 0.447 1818 D N 0.192 120.557 120.400 -0.057 0.000 2.589 1818 D HA 0.093 4.735 4.640 0.002 0.000 0.262 1818 D C -0.151 176.072 176.300 -0.129 0.000 1.410 1818 D CA 0.397 54.355 54.000 -0.069 0.000 1.044 1818 D CB -0.188 40.599 40.800 -0.022 0.000 1.016 1818 D HN 0.258 nan 8.370 nan 0.000 0.349 1819 N N 0.397 119.043 118.700 -0.090 0.000 3.188 1819 N HA 0.368 5.110 4.740 0.002 0.000 0.279 1819 N C 0.480 175.888 175.510 -0.170 0.000 1.213 1819 N CA -0.138 52.847 53.050 -0.108 0.000 1.138 1819 N CB 0.754 39.216 38.487 -0.041 0.000 1.417 1819 N HN 0.201 nan 8.380 nan 0.000 0.526 1820 G N -0.167 108.380 108.800 -0.422 0.000 2.598 1820 G HA2 0.014 3.976 3.960 0.002 0.000 0.225 1820 G HA3 0.014 3.976 3.960 0.002 0.000 0.225 1820 G C 0.677 175.165 174.900 -0.686 0.000 1.631 1820 G CA -0.066 44.696 45.100 -0.564 0.000 0.821 1820 G HN 0.392 nan 8.290 nan 0.000 0.610 1821 F N 0.019 119.462 119.950 -0.845 0.000 2.754 1821 F HA 0.401 4.929 4.527 0.002 0.000 0.297 1821 F C 1.970 177.516 175.800 -0.424 0.000 1.122 1821 F CA -0.006 57.573 58.000 -0.702 0.000 1.400 1821 F CB -0.695 37.760 39.000 -0.909 0.000 1.117 1821 F HN 0.132 nan 8.300 nan 0.000 0.587 1822 H N 0.969 119.994 119.070 -0.076 0.000 2.547 1822 H HA 0.386 4.944 4.556 0.002 0.000 0.272 1822 H C 1.117 176.423 175.328 -0.038 0.000 0.989 1822 H CA 0.730 56.783 56.048 0.008 0.000 1.214 1822 H CB 0.050 29.782 29.762 -0.050 0.000 1.389 1822 H HN 0.423 nan 8.280 nan 0.000 0.577 1823 A N 0.342 123.160 122.820 -0.004 0.000 2.705 1823 A HA 0.306 4.628 4.320 0.002 0.000 0.294 1823 A C 1.439 179.007 177.584 -0.027 0.000 1.039 1823 A CA -0.339 51.691 52.037 -0.011 0.000 1.005 1823 A CB -0.346 18.641 19.000 -0.022 0.000 1.192 1823 A HN 0.154 nan 8.150 nan 0.000 0.513 1824 I N -0.594 119.957 120.570 -0.031 0.000 2.480 1824 I HA -0.051 4.120 4.170 0.002 0.000 0.251 1824 I C 2.471 178.556 176.117 -0.053 0.000 1.124 1824 I CA 1.197 62.460 61.300 -0.061 0.000 1.444 1824 I CB -0.004 37.950 38.000 -0.077 0.000 1.098 1824 I HN 0.480 nan 8.210 nan 0.000 0.428 1825 G N 0.114 108.895 108.800 -0.032 0.000 2.653 1825 G HA2 -0.212 3.750 3.960 0.002 0.000 0.212 1825 G HA3 -0.212 3.750 3.960 0.002 0.000 0.212 1825 G C 1.446 176.331 174.900 -0.025 0.000 1.138 1825 G CA 0.313 45.394 45.100 -0.031 0.000 0.782 1825 G HN 0.411 nan 8.290 nan 0.000 0.535 1826 Q N -0.947 118.840 119.800 -0.022 0.000 2.302 1826 Q HA 0.253 4.595 4.340 0.002 0.000 0.202 1826 Q C 2.178 178.170 176.000 -0.014 0.000 0.936 1826 Q CA 0.515 56.309 55.803 -0.015 0.000 0.886 1826 Q CB 0.137 28.869 28.738 -0.009 0.000 0.986 1826 Q HN 0.524 nan 8.270 nan 0.000 0.487 1827 M N -0.874 118.712 119.600 -0.023 0.000 2.371 1827 M HA 0.208 4.689 4.480 0.002 0.000 0.246 1827 M C 0.023 176.317 176.300 -0.010 0.000 1.103 1827 M CA -0.271 55.017 55.300 -0.019 0.000 1.010 1827 M CB 0.882 33.463 32.600 -0.032 0.000 1.457 1827 M HN 0.202 nan 8.290 nan 0.000 0.486 1828 C N -2.174 117.121 119.300 -0.008 0.000 3.284 1828 C HA 0.485 4.947 4.460 0.002 0.000 0.348 1828 C C -0.964 174.015 174.990 -0.018 0.000 1.448 1828 C CA -0.845 58.187 59.018 0.023 0.000 1.223 1828 C CB 1.681 29.485 27.740 0.107 0.000 1.588 1828 C HN 0.248 nan 8.230 nan 0.000 0.451 1829 E N 1.146 121.318 120.200 -0.048 0.000 3.659 1829 E HA 0.569 4.921 4.350 0.002 0.000 0.217 1829 E C -0.096 176.404 176.600 -0.167 0.000 1.141 1829 E CA 0.248 56.593 56.400 -0.091 0.000 1.340 1829 E CB 1.026 30.679 29.700 -0.078 0.000 1.295 1829 E HN 0.960 nan 8.360 nan 0.000 0.434 1830 A N 1.402 124.116 122.820 -0.176 0.000 2.498 1830 A HA 0.747 5.068 4.320 0.002 0.000 0.298 1830 A C -2.687 174.796 177.584 -0.168 0.000 1.075 1830 A CA -1.622 50.262 52.037 -0.254 0.000 0.714 1830 A CB 1.139 19.870 19.000 -0.449 0.000 1.299 1830 A HN -0.027 nan 8.150 nan 0.000 0.407 1831 P HA 0.348 nan 4.420 nan 0.000 0.268 1831 P C -0.771 176.445 177.300 -0.139 0.000 1.205 1831 P CA -0.026 62.980 63.100 -0.156 0.000 0.771 1831 P CB 0.647 32.224 31.700 -0.205 0.000 0.858 1832 V N 3.771 123.629 119.914 -0.094 0.000 2.513 1832 V HA 0.619 4.740 4.120 0.002 0.000 0.299 1832 V C 0.457 176.518 176.094 -0.055 0.000 1.035 1832 V CA -0.467 61.801 62.300 -0.054 0.000 0.889 1832 V CB 1.756 33.566 31.823 -0.021 0.000 0.988 1832 V HN 0.533 nan 8.190 nan 0.000 0.440 1833 V N 0.997 120.893 119.914 -0.030 0.000 3.232 1833 V HA 0.806 4.928 4.120 0.002 0.000 0.303 1833 V C -0.206 175.927 176.094 0.066 0.000 1.311 1833 V CA -0.656 61.647 62.300 0.006 0.000 1.061 1833 V CB 1.926 33.713 31.823 -0.059 0.000 1.085 1833 V HN 0.848 nan 8.190 nan 0.000 0.447 1834 T N -1.219 113.400 114.554 0.109 0.000 2.899 1834 T HA 0.411 4.763 4.350 0.002 0.000 0.284 1834 T C 0.957 175.752 174.700 0.159 0.000 1.004 1834 T CA 0.204 62.370 62.100 0.110 0.000 1.043 1834 T CB 1.352 70.285 68.868 0.108 0.000 1.013 1834 T HN 1.017 nan 8.240 nan 0.000 0.518 1835 R N 0.429 121.038 120.500 0.182 0.000 2.154 1835 R HA -0.173 4.169 4.340 0.002 0.000 0.248 1835 R C 1.834 178.161 176.300 0.045 0.000 1.155 1835 R CA 1.550 57.749 56.100 0.166 0.000 0.979 1835 R CB -0.258 30.177 30.300 0.225 0.000 0.869 1835 R HN 0.685 nan 8.270 nan 0.000 0.452 1836 E N -0.380 119.864 120.200 0.074 0.000 2.209 1836 E HA -0.242 4.110 4.350 0.002 0.000 0.196 1836 E C 1.349 177.817 176.600 -0.221 0.000 0.993 1836 E CA 1.101 57.528 56.400 0.045 0.000 0.819 1836 E CB -0.340 29.499 29.700 0.231 0.000 0.745 1836 E HN 0.540 nan 8.360 nan 0.000 0.477 1837 W N 1.317 122.227 121.300 -0.650 0.000 2.355 1837 W HA -0.220 4.441 4.660 0.002 0.000 0.309 1837 W C 1.998 178.240 176.519 -0.462 0.000 1.206 1837 W CA 1.470 58.146 57.345 -1.114 0.000 1.284 1837 W CB -0.476 28.498 29.460 -0.811 0.000 1.145 1837 W HN -0.172 nan 8.180 nan 0.000 0.502 1838 V N 1.408 121.042 119.914 -0.466 0.000 2.270 1838 V HA -0.322 3.800 4.120 0.002 0.000 0.245 1838 V C 2.445 178.256 176.094 -0.471 0.000 1.043 1838 V CA 2.200 64.169 62.300 -0.551 0.000 1.014 1838 V CB -1.151 30.510 31.823 -0.271 0.000 0.645 1838 V HN 0.243 nan 8.190 nan 0.000 0.447 1839 L N -0.310 120.658 121.223 -0.425 0.000 1.994 1839 L HA -0.195 4.147 4.340 0.002 0.000 0.208 1839 L C 2.420 179.177 176.870 -0.189 0.000 1.071 1839 L CA 1.778 56.283 54.840 -0.558 0.000 0.745 1839 L CB -0.979 40.766 42.059 -0.524 0.000 0.892 1839 L HN 0.300 nan 8.230 nan 0.000 0.431 1840 D N 0.002 120.325 120.400 -0.127 0.000 2.133 1840 D HA -0.157 4.485 4.640 0.002 0.000 0.195 1840 D C 2.424 178.631 176.300 -0.154 0.000 0.997 1840 D CA 1.509 55.486 54.000 -0.039 0.000 0.840 1840 D CB -0.073 40.757 40.800 0.051 0.000 0.947 1840 D HN 0.166 nan 8.370 nan 0.000 0.452 1841 S N -0.442 115.043 115.700 -0.357 0.000 2.368 1841 S HA -0.088 4.383 4.470 0.002 0.000 0.224 1841 S C 2.276 176.652 174.600 -0.374 0.000 1.029 1841 S CA 0.501 58.441 58.200 -0.434 0.000 0.988 1841 S CB -0.144 62.617 63.200 -0.732 0.000 0.838 1841 S HN 0.091 nan 8.310 nan 0.000 0.462 1842 V N 1.939 121.669 119.914 -0.307 0.000 2.379 1842 V HA -0.138 3.983 4.120 0.002 0.000 0.245 1842 V C 2.563 178.654 176.094 -0.004 0.000 1.044 1842 V CA 1.456 63.655 62.300 -0.170 0.000 1.036 1842 V CB -1.228 30.518 31.823 -0.129 0.000 0.664 1842 V HN 0.509 nan 8.190 nan 0.000 0.453 1843 A N 0.453 123.321 122.820 0.079 0.000 1.837 1843 A HA -0.221 4.100 4.320 0.002 0.000 0.216 1843 A C 2.093 179.581 177.584 -0.160 0.000 1.210 1843 A CA 2.141 54.227 52.037 0.081 0.000 0.632 1843 A CB -0.906 18.220 19.000 0.210 0.000 0.843 1843 A HN 0.472 nan 8.150 nan 0.000 0.448 1844 L N -2.887 118.134 121.223 -0.336 0.000 2.447 1844 L HA -0.163 4.178 4.340 0.002 0.000 0.225 1844 L C 1.176 177.995 176.870 -0.084 0.000 1.148 1844 L CA 0.866 55.493 54.840 -0.355 0.000 0.808 1844 L CB -0.665 41.244 42.059 -0.251 0.000 0.928 1844 L HN 0.576 nan 8.230 nan 0.000 0.448 1845 Y N 0.928 121.086 120.300 -0.236 0.000 3.396 1845 Y HA -0.337 4.215 4.550 0.002 0.000 0.214 1845 Y C 0.635 176.404 175.900 -0.218 0.000 1.203 1845 Y CA 0.687 58.638 58.100 -0.247 0.000 1.401 1845 Y CB -1.312 37.018 38.460 -0.217 0.000 1.409 1845 Y HN 0.386 nan 8.280 nan 0.000 0.594 1846 Q N -0.115 119.534 119.800 -0.253 0.000 2.340 1846 Q HA 0.455 4.796 4.340 0.002 0.000 0.268 1846 Q C -0.754 175.105 176.000 -0.234 0.000 1.031 1846 Q CA -0.718 54.951 55.803 -0.222 0.000 0.804 1846 Q CB 1.462 30.145 28.738 -0.092 0.000 1.286 1846 Q HN 0.402 nan 8.270 nan 0.000 0.448 1847 C N 5.067 124.244 119.300 -0.205 0.000 2.677 1847 C HA 0.094 4.556 4.460 0.002 0.000 0.398 1847 C C -0.289 174.777 174.990 0.127 0.000 1.378 1847 C CA -0.191 58.803 59.018 -0.040 0.000 1.543 1847 C CB -0.747 27.024 27.740 0.052 0.000 2.356 1847 C HN 0.622 nan 8.230 nan 0.000 0.609 1848 Q N 4.910 124.836 119.800 0.209 0.000 2.295 1848 Q HA 0.180 4.521 4.340 0.002 0.000 0.259 1848 Q C 0.407 176.738 176.000 0.553 0.000 0.976 1848 Q CA 0.118 56.134 55.803 0.356 0.000 0.923 1848 Q CB 0.695 29.660 28.738 0.378 0.000 1.185 1848 Q HN 0.695 nan 8.270 nan 0.000 0.410 1849 E N 2.976 123.370 120.200 0.322 0.000 2.829 1849 E HA -0.164 4.188 4.350 0.002 0.000 0.264 1849 E C 0.823 177.592 176.600 0.282 0.000 0.922 1849 E CA 0.238 56.769 56.400 0.218 0.000 0.960 1849 E CB 0.560 30.333 29.700 0.121 0.000 0.918 1849 E HN 0.533 nan 8.360 nan 0.000 0.497 1850 L N 2.260 123.528 121.223 0.076 0.000 2.187 1850 L HA -0.237 4.104 4.340 0.002 0.000 0.213 1850 L C 1.573 178.501 176.870 0.096 0.000 1.100 1850 L CA 0.971 55.807 54.840 -0.007 0.000 0.765 1850 L CB -0.506 41.422 42.059 -0.219 0.000 0.904 1850 L HN 0.425 nan 8.230 nan 0.000 0.437 1851 D N 0.250 120.674 120.400 0.040 0.000 2.248 1851 D HA -0.261 4.380 4.640 0.002 0.000 0.189 1851 D C 2.096 178.359 176.300 -0.061 0.000 1.011 1851 D CA 2.391 56.383 54.000 -0.013 0.000 0.868 1851 D CB -0.610 40.181 40.800 -0.015 0.000 0.931 1851 D HN 0.432 nan 8.370 nan 0.000 0.449 1852 T N -2.692 111.764 114.554 -0.163 0.000 3.088 1852 T HA -0.042 4.309 4.350 0.002 0.000 0.259 1852 T C 1.432 175.880 174.700 -0.420 0.000 1.122 1852 T CA 0.514 62.392 62.100 -0.369 0.000 1.095 1852 T CB -0.321 68.188 68.868 -0.597 0.000 0.930 1852 T HN 0.284 nan 8.240 nan 0.000 0.508 1853 Y N 0.341 120.658 120.300 0.028 0.000 2.445 1853 Y HA 0.501 5.053 4.550 0.002 0.000 0.247 1853 Y C 0.730 176.618 175.900 -0.020 0.000 1.129 1853 Y CA -1.190 56.929 58.100 0.032 0.000 1.251 1853 Y CB -0.020 38.501 38.460 0.102 0.000 1.176 1853 Y HN 0.068 nan 8.280 nan 0.000 0.522 1854 L N 1.928 123.195 121.223 0.073 0.000 2.514 1854 L HA -0.007 4.335 4.340 0.002 0.000 0.280 1854 L C -0.170 176.709 176.870 0.014 0.000 1.223 1854 L CA 0.626 55.474 54.840 0.013 0.000 0.864 1854 L CB 0.391 42.439 42.059 -0.018 0.000 1.118 1854 L HN 0.127 nan 8.230 nan 0.000 0.494 1855 I N 4.589 125.162 120.570 0.006 0.000 2.460 1855 I HA 0.296 4.467 4.170 0.002 0.000 0.298 1855 I C -1.920 174.229 176.117 0.054 0.000 0.989 1855 I CA -2.133 59.181 61.300 0.023 0.000 1.173 1855 I CB 1.862 39.852 38.000 -0.016 0.000 1.338 1855 I HN 0.415 nan 8.210 nan 0.000 0.456 1856 P HA -0.008 nan 4.420 nan 0.000 0.261 1856 P C -1.215 176.140 177.300 0.091 0.000 1.203 1856 P CA -0.123 63.020 63.100 0.071 0.000 0.767 1856 P CB 0.468 32.205 31.700 0.061 0.000 0.785 1857 Q N 3.134 122.959 119.800 0.041 0.000 2.290 1857 Q HA 0.409 4.751 4.340 0.002 0.000 0.259 1857 Q C 0.737 176.747 176.000 0.017 0.000 0.941 1857 Q CA -0.818 55.005 55.803 0.032 0.000 0.912 1857 Q CB 1.397 30.137 28.738 0.004 0.000 1.244 1857 Q HN 0.478 nan 8.270 nan 0.000 0.441 1858 I N 4.092 124.674 120.570 0.020 0.000 3.060 1858 I HA 0.093 4.264 4.170 0.002 0.000 0.285 1858 I C -1.447 174.667 176.117 -0.005 0.000 1.190 1858 I CA -1.222 60.080 61.300 0.003 0.000 1.363 1858 I CB 0.018 38.020 38.000 0.004 0.000 1.396 1858 I HN 0.444 nan 8.210 nan 0.000 0.607 1859 P HA 0.000 nan 4.420 nan 0.000 0.216 1859 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 1859 P CB 0.000 31.692 31.700 -0.013 0.000 0.726