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 3coj_1_E DATA FIRST_RESID 1649 DATA SEQUENCE RMSMVVSGLT PEEFMLVYKF ARKHHITLTN LITEETTHVV MKTDAXFVCE DATA SEQUENCE RTLKYFLGIA GGKWVVSYFW VTQSIKERKM LNEHDFEVRG DVVNGRNHQG DATA SEQUENCE PKRARESQDR KIFRGLEICC YGPFTNMPTD QLEWMVQLCG ASVVKELSSF DATA SEQUENCE TLGTGVHPIV VVQPDAWTXX XGFHAIGQMC 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 0.000 176.361 176.300 0.102 0.000 0.893 1649 R CA 0.000 56.145 56.100 0.075 0.000 0.921 1649 R CB 0.000 30.346 30.300 0.076 0.000 0.687 1650 M N 2.311 121.965 119.600 0.090 0.000 1.980 1650 M HA 0.293 4.771 4.480 -0.002 0.000 0.282 1650 M C -1.221 175.136 176.300 0.095 0.000 0.878 1650 M CA -0.254 55.105 55.300 0.099 0.000 0.900 1650 M CB 1.441 34.039 32.600 -0.003 0.000 1.577 1650 M HN 0.428 nan 8.290 nan 0.000 0.396 1651 S N 5.893 121.678 115.700 0.142 0.000 2.437 1651 S HA 0.789 5.258 4.470 -0.002 0.000 0.305 1651 S C -0.502 174.199 174.600 0.169 0.000 1.109 1651 S CA -0.756 57.522 58.200 0.130 0.000 1.099 1651 S CB 0.768 64.038 63.200 0.116 0.000 1.004 1651 S HN 0.828 nan 8.310 nan 0.000 0.475 1652 M N 4.276 123.966 119.600 0.150 0.000 2.724 1652 M HA 0.884 5.362 4.480 -0.002 0.000 0.310 1652 M C -1.247 175.142 176.300 0.149 0.000 1.217 1652 M CA -0.839 54.569 55.300 0.179 0.000 0.894 1652 M CB 1.889 34.604 32.600 0.191 0.000 1.719 1652 M HN 0.351 nan 8.290 nan 0.000 0.479 1653 V N 1.430 121.437 119.914 0.155 0.000 3.007 1653 V HA 0.772 4.890 4.120 -0.002 0.000 0.311 1653 V C -1.499 174.678 176.094 0.139 0.000 1.120 1653 V CA -0.700 61.685 62.300 0.143 0.000 0.980 1653 V CB 2.676 34.586 31.823 0.145 0.000 1.033 1653 V HN 0.824 nan 8.190 nan 0.000 0.429 1654 V N 3.827 123.829 119.914 0.147 0.000 2.769 1654 V HA 0.875 4.993 4.120 -0.002 0.000 0.312 1654 V C -0.247 175.940 176.094 0.154 0.000 1.058 1654 V CA 0.073 62.454 62.300 0.135 0.000 0.952 1654 V CB 2.247 34.114 31.823 0.073 0.000 1.019 1654 V HN 1.007 nan 8.190 nan 0.000 0.445 1655 S N 2.297 118.063 115.700 0.110 0.000 2.592 1655 S HA 0.592 5.060 4.470 -0.002 0.000 0.275 1655 S C 0.135 174.754 174.600 0.032 0.000 1.169 1655 S CA 0.439 58.691 58.200 0.086 0.000 0.958 1655 S CB 1.112 64.372 63.200 0.099 0.000 1.095 1655 S HN 2.120 nan 8.310 nan 0.000 0.471 1656 G N 2.797 111.603 108.800 0.010 0.000 2.132 1656 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.234 1656 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.234 1656 G C -0.447 174.405 174.900 -0.079 0.000 0.989 1656 G CA 0.102 45.180 45.100 -0.038 0.000 0.676 1656 G HN 0.678 nan 8.290 nan 0.000 0.522 1657 L N 1.605 122.798 121.223 -0.050 0.000 2.325 1657 L HA 0.613 4.951 4.340 -0.002 0.000 0.278 1657 L C 1.366 178.215 176.870 -0.036 0.000 1.023 1657 L CA 0.179 54.960 54.840 -0.098 0.000 0.811 1657 L CB 1.224 43.241 42.059 -0.070 0.000 1.249 1657 L HN 0.431 nan 8.230 nan 0.000 0.431 1658 T N -0.346 114.165 114.554 -0.072 0.000 2.868 1658 T HA 0.243 4.592 4.350 -0.002 0.000 0.292 1658 T C -1.808 172.909 174.700 0.028 0.000 1.028 1658 T CA -1.341 60.741 62.100 -0.029 0.000 1.059 1658 T CB 1.033 69.875 68.868 -0.043 0.000 0.991 1658 T HN 0.365 nan 8.240 nan 0.000 0.531 1659 P HA -0.167 nan 4.420 nan 0.000 0.216 1659 P C 1.663 179.028 177.300 0.109 0.000 1.150 1659 P CA 1.180 64.303 63.100 0.038 0.000 0.843 1659 P CB 0.034 31.726 31.700 -0.013 0.000 0.787 1660 E N 0.228 120.468 120.200 0.068 0.000 2.152 1660 E HA -0.179 4.170 4.350 -0.002 0.000 0.192 1660 E C 1.771 178.422 176.600 0.084 0.000 0.983 1660 E CA 1.122 57.567 56.400 0.075 0.000 0.818 1660 E CB -0.942 28.785 29.700 0.045 0.000 0.758 1660 E HN 0.382 nan 8.360 nan 0.000 0.467 1661 E N 0.140 120.363 120.200 0.038 0.000 2.150 1661 E HA -0.092 4.256 4.350 -0.002 0.000 0.193 1661 E C 1.769 178.401 176.600 0.053 0.000 0.985 1661 E CA 0.618 57.002 56.400 -0.026 0.000 0.814 1661 E CB -0.236 29.304 29.700 -0.267 0.000 0.752 1661 E HN 0.220 nan 8.360 nan 0.000 0.466 1662 F N 0.844 120.781 119.950 -0.022 0.000 2.186 1662 F HA -0.224 4.302 4.527 -0.002 0.000 0.299 1662 F C 2.240 178.105 175.800 0.107 0.000 1.090 1662 F CA 1.003 59.022 58.000 0.030 0.000 1.307 1662 F CB 0.078 39.083 39.000 0.008 0.000 1.019 1662 F HN -0.010 nan 8.300 nan 0.000 0.489 1663 M N 0.098 119.904 119.600 0.343 0.000 2.108 1663 M HA -0.233 4.246 4.480 -0.002 0.000 0.261 1663 M C 2.282 178.684 176.300 0.170 0.000 1.066 1663 M CA 1.724 57.197 55.300 0.288 0.000 1.107 1663 M CB -1.274 31.450 32.600 0.206 0.000 1.356 1663 M HN 0.251 nan 8.290 nan 0.000 0.406 1664 L N -0.994 120.302 121.223 0.121 0.000 2.141 1664 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 1664 L C 2.247 179.165 176.870 0.081 0.000 1.094 1664 L CA 0.525 55.420 54.840 0.091 0.000 0.763 1664 L CB -0.465 41.658 42.059 0.106 0.000 0.908 1664 L HN 0.069 nan 8.230 nan 0.000 0.437 1665 V N -1.571 118.370 119.914 0.045 0.000 2.488 1665 V HA -0.298 3.821 4.120 -0.002 0.000 0.246 1665 V C 2.056 178.187 176.094 0.062 0.000 1.046 1665 V CA 1.435 63.745 62.300 0.018 0.000 1.053 1665 V CB -0.723 31.036 31.823 -0.107 0.000 0.679 1665 V HN 0.427 nan 8.190 nan 0.000 0.458 1666 Y N 1.020 121.225 120.300 -0.158 0.000 2.200 1666 Y HA -0.214 4.334 4.550 -0.002 0.000 0.290 1666 Y C 2.746 178.644 175.900 -0.005 0.000 1.137 1666 Y CA 1.752 59.804 58.100 -0.081 0.000 1.163 1666 Y CB 0.113 38.579 38.460 0.010 0.000 0.988 1666 Y HN 0.095 nan 8.280 nan 0.000 0.518 1667 K N -0.203 120.172 120.400 -0.041 0.000 2.211 1667 K HA -0.200 4.119 4.320 -0.002 0.000 0.203 1667 K C 1.884 178.468 176.600 -0.027 0.000 1.050 1667 K CA 1.272 57.482 56.287 -0.128 0.000 0.945 1667 K CB -0.304 32.161 32.500 -0.059 0.000 0.732 1667 K HN 0.372 nan 8.250 nan 0.000 0.451 1668 F N 0.882 120.778 119.950 -0.090 0.000 2.187 1668 F HA 0.006 4.532 4.527 -0.002 0.000 0.295 1668 F C 1.948 177.721 175.800 -0.044 0.000 1.091 1668 F CA 1.151 59.102 58.000 -0.082 0.000 1.308 1668 F CB -0.250 38.639 39.000 -0.184 0.000 1.030 1668 F HN -0.025 nan 8.300 nan 0.000 0.487 1669 A N 0.473 123.267 122.820 -0.043 0.000 1.969 1669 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 1669 A C 2.387 179.900 177.584 -0.119 0.000 1.169 1669 A CA 1.404 53.388 52.037 -0.088 0.000 0.635 1669 A CB -0.745 18.302 19.000 0.079 0.000 0.810 1669 A HN 0.433 nan 8.150 nan 0.000 0.445 1670 R N -0.415 120.007 120.500 -0.130 0.000 2.073 1670 R HA -0.114 4.224 4.340 -0.002 0.000 0.229 1670 R C 2.149 178.266 176.300 -0.305 0.000 1.120 1670 R CA 1.708 57.691 56.100 -0.195 0.000 0.967 1670 R CB -0.129 29.990 30.300 -0.300 0.000 0.862 1670 R HN 0.399 nan 8.270 nan 0.000 0.436 1671 K N -0.436 119.780 120.400 -0.307 0.000 2.217 1671 K HA -0.094 4.225 4.320 -0.002 0.000 0.202 1671 K C 0.752 176.990 176.600 -0.605 0.000 1.051 1671 K CA 1.408 57.453 56.287 -0.402 0.000 0.952 1671 K CB 0.086 32.414 32.500 -0.287 0.000 0.736 1671 K HN 0.350 nan 8.250 nan 0.000 0.453 1672 H N -0.599 118.153 119.070 -0.529 0.000 2.486 1672 H HA 0.140 4.695 4.556 -0.002 0.000 0.284 1672 H C -0.407 174.802 175.328 -0.199 0.000 1.103 1672 H CA 0.147 55.946 56.048 -0.414 0.000 1.089 1672 H CB 0.203 29.598 29.762 -0.613 0.000 1.603 1672 H HN 0.361 nan 8.280 nan 0.000 0.557 1673 H N -0.793 118.214 119.070 -0.104 0.000 3.141 1673 H HA -0.163 4.392 4.556 -0.002 0.000 0.260 1673 H C 0.415 175.721 175.328 -0.036 0.000 1.132 1673 H CA 0.779 56.791 56.048 -0.061 0.000 1.171 1673 H CB -1.928 27.802 29.762 -0.053 0.000 1.274 1673 H HN 0.404 nan 8.280 nan 0.000 0.329 1674 I N 2.507 123.088 120.570 0.019 0.000 2.556 1674 I HA -0.009 4.160 4.170 -0.002 0.000 0.284 1674 I C 0.933 177.081 176.117 0.052 0.000 1.114 1674 I CA 0.449 61.762 61.300 0.021 0.000 1.418 1674 I CB 0.805 38.789 38.000 -0.026 0.000 1.394 1674 I HN -0.029 nan 8.210 nan 0.000 0.552 1675 T N 7.822 122.415 114.554 0.066 0.000 2.769 1675 T HA 0.244 4.593 4.350 -0.002 0.000 0.293 1675 T C -0.267 174.485 174.700 0.086 0.000 0.931 1675 T CA -0.171 61.976 62.100 0.078 0.000 1.139 1675 T CB 0.318 69.231 68.868 0.075 0.000 0.881 1675 T HN 0.240 nan 8.240 nan 0.000 0.532 1676 L N 4.478 125.755 121.223 0.090 0.000 2.316 1676 L HA 0.535 4.873 4.340 -0.002 0.000 0.280 1676 L C 0.146 177.065 176.870 0.082 0.000 1.006 1676 L CA -0.134 54.756 54.840 0.084 0.000 0.836 1676 L CB 1.543 43.643 42.059 0.068 0.000 1.221 1676 L HN 0.582 nan 8.230 nan 0.000 0.418 1677 T N 2.332 116.944 114.554 0.097 0.000 2.927 1677 T HA 0.254 4.603 4.350 -0.002 0.000 0.281 1677 T C 1.003 175.783 174.700 0.134 0.000 0.998 1677 T CA -0.095 62.064 62.100 0.098 0.000 1.019 1677 T CB 0.768 69.691 68.868 0.092 0.000 1.061 1677 T HN 0.825 nan 8.240 nan 0.000 0.518 1678 N N 2.712 121.487 118.700 0.124 0.000 2.388 1678 N HA 0.086 4.824 4.740 -0.002 0.000 0.176 1678 N C -0.112 175.465 175.510 0.112 0.000 1.062 1678 N CA 0.159 53.298 53.050 0.147 0.000 0.895 1678 N CB 0.213 38.751 38.487 0.085 0.000 1.018 1678 N HN 0.478 nan 8.380 nan 0.000 0.456 1679 L N 1.791 123.068 121.223 0.089 0.000 2.362 1679 L HA 0.488 4.826 4.340 -0.002 0.000 0.275 1679 L C -0.136 176.796 176.870 0.103 0.000 0.998 1679 L CA -0.937 53.955 54.840 0.087 0.000 0.820 1679 L CB 2.870 44.961 42.059 0.055 0.000 1.270 1679 L HN 0.011 nan 8.230 nan 0.000 0.415 1680 I N 3.117 123.769 120.570 0.137 0.000 2.598 1680 I HA 0.086 4.254 4.170 -0.002 0.000 0.284 1680 I C 0.521 176.754 176.117 0.195 0.000 1.140 1680 I CA 0.507 61.914 61.300 0.179 0.000 1.420 1680 I CB 0.739 38.865 38.000 0.211 0.000 1.387 1680 I HN 0.815 nan 8.210 nan 0.000 0.553 1681 T N 1.771 116.433 114.554 0.181 0.000 2.762 1681 T HA 0.384 4.732 4.350 -0.002 0.000 0.272 1681 T C 0.719 175.592 174.700 0.288 0.000 0.982 1681 T CA -0.632 61.545 62.100 0.129 0.000 1.013 1681 T CB 1.130 70.024 68.868 0.044 0.000 1.309 1681 T HN 0.597 nan 8.240 nan 0.000 0.572 1682 E N 0.106 120.435 120.200 0.215 0.000 2.268 1682 E HA -0.029 4.319 4.350 -0.002 0.000 0.195 1682 E C 1.500 178.206 176.600 0.177 0.000 0.995 1682 E CA 0.863 57.435 56.400 0.286 0.000 0.836 1682 E CB -0.062 29.762 29.700 0.206 0.000 0.763 1682 E HN 0.689 nan 8.360 nan 0.000 0.491 1683 E N -0.358 119.921 120.200 0.132 0.000 2.479 1683 E HA 0.043 4.392 4.350 -0.002 0.000 0.193 1683 E C -0.432 176.240 176.600 0.119 0.000 1.049 1683 E CA 0.087 56.551 56.400 0.107 0.000 0.870 1683 E CB 0.673 30.422 29.700 0.080 0.000 0.944 1683 E HN 0.004 nan 8.360 nan 0.000 0.492 1684 T N 0.371 115.008 114.554 0.139 0.000 2.814 1684 T HA 0.078 4.426 4.350 -0.002 0.000 0.297 1684 T C 1.185 175.963 174.700 0.131 0.000 0.956 1684 T CA 0.092 62.278 62.100 0.143 0.000 1.123 1684 T CB 1.333 70.292 68.868 0.151 0.000 0.902 1684 T HN 0.177 nan 8.240 nan 0.000 0.528 1685 T N -0.531 114.124 114.554 0.168 0.000 2.978 1685 T HA 0.152 4.500 4.350 -0.002 0.000 0.248 1685 T C 0.209 174.936 174.700 0.045 0.000 1.018 1685 T CA 0.068 62.254 62.100 0.143 0.000 1.026 1685 T CB -0.026 68.989 68.868 0.245 0.000 1.032 1685 T HN 0.590 nan 8.240 nan 0.000 0.485 1686 H N 0.358 119.484 119.070 0.093 0.000 2.658 1686 H HA 0.674 5.228 4.556 -0.002 0.000 0.337 1686 H C -1.321 174.051 175.328 0.074 0.000 1.009 1686 H CA -0.668 55.423 56.048 0.072 0.000 1.231 1686 H CB 1.910 31.679 29.762 0.012 0.000 1.508 1686 H HN 0.009 nan 8.280 nan 0.000 0.517 1687 V N 5.109 125.101 119.914 0.130 0.000 2.304 1687 V HA 0.188 4.307 4.120 -0.002 0.000 0.278 1687 V C -0.268 175.901 176.094 0.125 0.000 1.018 1687 V CA -0.742 61.627 62.300 0.116 0.000 0.814 1687 V CB 1.049 32.911 31.823 0.067 0.000 1.021 1687 V HN 0.517 nan 8.190 nan 0.000 0.440 1688 V N 6.205 126.210 119.914 0.151 0.000 2.461 1688 V HA 0.447 4.566 4.120 -0.002 0.000 0.275 1688 V C 0.264 176.439 176.094 0.135 0.000 1.047 1688 V CA -0.163 62.236 62.300 0.165 0.000 0.955 1688 V CB 1.208 33.163 31.823 0.219 0.000 0.988 1688 V HN 0.674 nan 8.190 nan 0.000 0.471 1689 M N 3.849 123.526 119.600 0.129 0.000 2.456 1689 M HA 0.468 4.947 4.480 -0.002 0.000 0.324 1689 M C -0.401 175.916 176.300 0.027 0.000 1.124 1689 M CA -1.404 53.944 55.300 0.080 0.000 0.959 1689 M CB 1.707 34.372 32.600 0.108 0.000 1.692 1689 M HN 0.520 nan 8.290 nan 0.000 0.444 1690 K N 2.744 123.112 120.400 -0.053 0.000 2.378 1690 K HA 0.284 4.603 4.320 -0.002 0.000 0.288 1690 K C -0.468 176.059 176.600 -0.123 0.000 1.057 1690 K CA 0.263 56.467 56.287 -0.137 0.000 0.971 1690 K CB 0.127 32.513 32.500 -0.190 0.000 0.975 1690 K HN 0.820 nan 8.250 nan 0.000 0.475 1691 T N 0.278 114.723 114.554 -0.181 0.000 2.883 1691 T HA 0.427 4.776 4.350 -0.002 0.000 0.284 1691 T C -0.335 174.335 174.700 -0.049 0.000 1.041 1691 T CA -0.699 61.331 62.100 -0.116 0.000 1.007 1691 T CB 1.215 70.011 68.868 -0.119 0.000 1.220 1691 T HN 0.528 nan 8.240 nan 0.000 0.552 1692 D N -0.801 119.649 120.400 0.085 0.000 2.720 1692 D HA 0.494 5.133 4.640 -0.002 0.000 0.285 1692 D C 0.759 177.183 176.300 0.207 0.000 1.359 1692 D CA -0.066 54.047 54.000 0.188 0.000 0.818 1692 D CB -0.668 40.194 40.800 0.104 0.000 1.108 1692 D HN 1.100 nan 8.370 nan 0.000 0.474 1696 V N 1.621 121.634 119.914 0.164 0.000 2.384 1696 V HA 0.486 4.605 4.120 -0.002 0.000 0.287 1696 V C 0.488 176.584 176.094 0.003 0.000 1.020 1696 V CA -1.143 61.204 62.300 0.079 0.000 0.850 1696 V CB 1.078 32.940 31.823 0.065 0.000 0.987 1696 V HN 0.464 nan 8.190 nan 0.000 0.436 1697 C N 3.219 122.479 119.300 -0.067 0.000 2.604 1697 C HA 0.727 5.186 4.460 -0.002 0.000 0.416 1697 C C 0.460 175.313 174.990 -0.229 0.000 1.566 1697 C CA -0.710 58.219 59.018 -0.149 0.000 1.812 1697 C CB 1.209 28.839 27.740 -0.182 0.000 2.028 1697 C HN 0.793 nan 8.230 nan 0.000 0.489 1698 E N 0.102 120.148 120.200 -0.258 0.000 3.099 1698 E HA 0.357 4.705 4.350 -0.002 0.000 0.259 1698 E C -0.436 175.898 176.600 -0.444 0.000 1.274 1698 E CA -0.469 55.781 56.400 -0.250 0.000 1.111 1698 E CB 0.321 29.933 29.700 -0.146 0.000 1.327 1698 E HN 0.477 nan 8.360 nan 0.000 0.652 1699 R N 1.443 121.768 120.500 -0.292 0.000 2.272 1699 R HA 0.275 4.613 4.340 -0.002 0.000 0.323 1699 R C -0.540 175.690 176.300 -0.116 0.000 1.002 1699 R CA -0.107 55.798 56.100 -0.325 0.000 0.900 1699 R CB 0.683 30.935 30.300 -0.080 0.000 1.151 1699 R HN 0.561 nan 8.270 nan 0.000 0.507 1700 T N -1.273 113.195 114.554 -0.143 0.000 2.930 1700 T HA 0.265 4.613 4.350 -0.002 0.000 0.290 1700 T C 1.206 176.060 174.700 0.257 0.000 1.052 1700 T CA -0.926 61.226 62.100 0.087 0.000 1.017 1700 T CB 1.720 70.621 68.868 0.056 0.000 1.137 1700 T HN 0.415 nan 8.240 nan 0.000 0.511 1701 L N 0.807 122.220 121.223 0.316 0.000 2.083 1701 L HA -0.001 4.337 4.340 -0.002 0.000 0.209 1701 L C 2.259 179.305 176.870 0.293 0.000 1.083 1701 L CA 1.428 56.492 54.840 0.374 0.000 0.752 1701 L CB -0.428 41.766 42.059 0.226 0.000 0.899 1701 L HN 0.562 nan 8.230 nan 0.000 0.433 1702 K N -0.783 119.742 120.400 0.207 0.000 2.148 1702 K HA -0.213 4.106 4.320 -0.002 0.000 0.204 1702 K C 2.052 178.733 176.600 0.134 0.000 1.050 1702 K CA 1.682 58.067 56.287 0.163 0.000 0.942 1702 K CB -0.700 31.886 32.500 0.143 0.000 0.724 1702 K HN 0.450 nan 8.250 nan 0.000 0.446 1703 Y N 1.242 121.529 120.300 -0.021 0.000 2.133 1703 Y HA -0.223 4.325 4.550 -0.002 0.000 0.287 1703 Y C 2.048 177.868 175.900 -0.134 0.000 1.134 1703 Y CA 1.381 59.400 58.100 -0.135 0.000 1.133 1703 Y CB -0.539 37.748 38.460 -0.288 0.000 0.987 1703 Y HN -0.149 nan 8.280 nan 0.000 0.502 1704 F N 0.274 120.210 119.950 -0.022 0.000 2.065 1704 F HA -0.275 4.250 4.527 -0.002 0.000 0.298 1704 F C 2.330 178.012 175.800 -0.197 0.000 1.112 1704 F CA 1.824 59.741 58.000 -0.138 0.000 1.212 1704 F CB -1.108 37.883 39.000 -0.016 0.000 0.975 1704 F HN 0.034 nan 8.300 nan 0.000 0.476 1705 L N -0.546 120.723 121.223 0.077 0.000 2.275 1705 L HA -0.099 4.239 4.340 -0.002 0.000 0.215 1705 L C 2.627 179.411 176.870 -0.144 0.000 1.119 1705 L CA 0.967 55.763 54.840 -0.073 0.000 0.790 1705 L CB -1.162 40.901 42.059 0.007 0.000 0.919 1705 L HN 0.279 nan 8.230 nan 0.000 0.443 1706 G N 0.280 109.002 108.800 -0.129 0.000 2.402 1706 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.216 1706 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.216 1706 G C 1.562 176.315 174.900 -0.245 0.000 1.162 1706 G CA 0.469 45.472 45.100 -0.163 0.000 0.777 1706 G HN 0.281 nan 8.290 nan 0.000 0.539 1707 I N 1.285 121.668 120.570 -0.311 0.000 2.286 1707 I HA -0.064 4.105 4.170 -0.002 0.000 0.245 1707 I C 3.279 179.282 176.117 -0.190 0.000 1.104 1707 I CA 0.733 61.858 61.300 -0.291 0.000 1.397 1707 I CB -0.226 37.588 38.000 -0.310 0.000 1.072 1707 I HN 0.223 nan 8.210 nan 0.000 0.417 1708 A N 1.169 123.893 122.820 -0.160 0.000 1.859 1708 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 1708 A C 2.359 179.814 177.584 -0.215 0.000 1.198 1708 A CA 2.186 54.127 52.037 -0.159 0.000 0.629 1708 A CB -1.591 17.261 19.000 -0.248 0.000 0.830 1708 A HN 0.458 nan 8.150 nan 0.000 0.446 1709 G N -1.986 106.639 108.800 -0.291 0.000 2.776 1709 G HA2 0.327 4.286 3.960 -0.002 0.000 0.209 1709 G HA3 0.327 4.286 3.960 -0.002 0.000 0.209 1709 G C 1.210 175.972 174.900 -0.230 0.000 1.145 1709 G CA 0.687 45.622 45.100 -0.275 0.000 0.791 1709 G HN 1.797 nan 8.290 nan 0.000 0.530 1710 G N -0.529 108.104 108.800 -0.277 0.000 2.176 1710 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.252 1710 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.252 1710 G C 0.435 175.127 174.900 -0.347 0.000 1.024 1710 G CA 0.596 45.485 45.100 -0.351 0.000 0.755 1710 G HN 0.601 nan 8.290 nan 0.000 0.507 1711 K N -1.334 118.895 120.400 -0.286 0.000 2.118 1711 K HA 0.471 4.790 4.320 -0.002 0.000 0.240 1711 K C 0.257 176.657 176.600 -0.335 0.000 1.035 1711 K CA -0.616 55.522 56.287 -0.249 0.000 0.899 1711 K CB 0.307 32.727 32.500 -0.132 0.000 1.085 1711 K HN 0.259 nan 8.250 nan 0.000 0.498 1712 W N 1.276 122.337 121.300 -0.398 0.000 2.529 1712 W HA 0.179 4.838 4.660 -0.002 0.000 0.319 1712 W C -0.550 175.790 176.519 -0.300 0.000 1.362 1712 W CA -0.393 56.687 57.345 -0.441 0.000 1.348 1712 W CB 0.421 29.418 29.460 -0.772 0.000 1.403 1712 W HN 0.020 nan 8.180 nan 0.000 0.519 1713 V N 6.757 126.659 119.914 -0.020 0.000 2.270 1713 V HA 0.211 4.330 4.120 -0.002 0.000 0.263 1713 V C 0.091 176.247 176.094 0.104 0.000 1.066 1713 V CA -0.812 61.496 62.300 0.014 0.000 0.857 1713 V CB -0.222 31.560 31.823 -0.067 0.000 1.099 1713 V HN 0.224 nan 8.190 nan 0.000 0.476 1714 V N 2.885 122.861 119.914 0.104 0.000 2.732 1714 V HA 0.523 4.641 4.120 -0.002 0.000 0.310 1714 V C 0.725 176.929 176.094 0.184 0.000 1.053 1714 V CA -0.409 61.953 62.300 0.102 0.000 0.957 1714 V CB 2.044 33.748 31.823 -0.198 0.000 1.018 1714 V HN 0.804 nan 8.190 nan 0.000 0.452 1715 S N 1.501 117.381 115.700 0.300 0.000 2.589 1715 S HA 0.095 4.563 4.470 -0.002 0.000 0.265 1715 S C 0.822 175.544 174.600 0.204 0.000 1.342 1715 S CA 0.257 58.607 58.200 0.250 0.000 1.005 1715 S CB 0.292 63.657 63.200 0.275 0.000 0.909 1715 S HN 0.743 nan 8.310 nan 0.000 0.555 1716 Y N 2.390 122.627 120.300 -0.105 0.000 2.314 1716 Y HA -0.001 4.547 4.550 -0.002 0.000 0.293 1716 Y C 1.457 177.241 175.900 -0.192 0.000 1.129 1716 Y CA 1.385 59.370 58.100 -0.191 0.000 1.201 1716 Y CB -0.329 37.922 38.460 -0.349 0.000 0.999 1716 Y HN 0.754 nan 8.280 nan 0.000 0.541 1717 F N -1.093 118.735 119.950 -0.202 0.000 2.250 1717 F HA -0.245 4.281 4.527 -0.002 0.000 0.301 1717 F C 2.102 177.654 175.800 -0.415 0.000 1.077 1717 F CA 1.031 58.853 58.000 -0.296 0.000 1.348 1717 F CB -0.694 38.283 39.000 -0.037 0.000 1.040 1717 F HN 0.307 nan 8.300 nan 0.000 0.509 1718 W N 1.121 122.147 121.300 -0.457 0.000 2.305 1718 W HA -0.275 4.384 4.660 -0.002 0.000 0.308 1718 W C 1.982 178.034 176.519 -0.778 0.000 1.226 1718 W CA 2.139 58.921 57.345 -0.939 0.000 1.253 1718 W CB -0.728 28.445 29.460 -0.479 0.000 1.146 1718 W HN -0.172 nan 8.180 nan 0.000 0.507 1719 V N 0.510 119.917 119.914 -0.845 0.000 2.379 1719 V HA -0.251 3.868 4.120 -0.002 0.000 0.245 1719 V C 2.284 177.794 176.094 -0.975 0.000 1.044 1719 V CA 2.495 64.031 62.300 -1.273 0.000 1.036 1719 V CB -1.622 29.638 31.823 -0.939 0.000 0.664 1719 V HN 0.372 nan 8.190 nan 0.000 0.453 1720 T N -2.428 111.678 114.554 -0.747 0.000 3.148 1720 T HA -0.034 4.315 4.350 -0.002 0.000 0.253 1720 T C 1.444 175.955 174.700 -0.315 0.000 1.134 1720 T CA 0.670 62.483 62.100 -0.479 0.000 1.051 1720 T CB 0.155 68.771 68.868 -0.421 0.000 0.959 1720 T HN 0.362 nan 8.240 nan 0.000 0.525 1721 Q N 0.254 119.816 119.800 -0.397 0.000 2.280 1721 Q HA 0.360 4.698 4.340 -0.002 0.000 0.228 1721 Q C 2.024 177.823 176.000 -0.335 0.000 0.857 1721 Q CA 0.230 55.867 55.803 -0.278 0.000 0.939 1721 Q CB 0.319 28.936 28.738 -0.201 0.000 1.114 1721 Q HN 0.433 nan 8.270 nan 0.000 0.514 1722 S N -0.717 114.663 115.700 -0.533 0.000 2.470 1722 S HA 0.191 4.660 4.470 -0.002 0.000 0.222 1722 S C 1.490 175.927 174.600 -0.271 0.000 1.024 1722 S CA 0.178 58.108 58.200 -0.451 0.000 0.931 1722 S CB 0.257 63.025 63.200 -0.720 0.000 0.791 1722 S HN 0.326 nan 8.310 nan 0.000 0.513 1723 I N 1.168 121.542 120.570 -0.326 0.000 2.400 1723 I HA 0.013 4.181 4.170 -0.002 0.000 0.248 1723 I C 2.372 178.425 176.117 -0.106 0.000 1.109 1723 I CA 0.926 62.138 61.300 -0.146 0.000 1.425 1723 I CB -0.085 37.819 38.000 -0.159 0.000 1.094 1723 I HN 0.101 nan 8.210 nan 0.000 0.425 1724 K N 0.542 120.859 120.400 -0.138 0.000 2.365 1724 K HA -0.143 4.176 4.320 -0.002 0.000 0.199 1724 K C 1.743 178.304 176.600 -0.065 0.000 1.045 1724 K CA 0.890 57.125 56.287 -0.087 0.000 0.962 1724 K CB 0.269 32.719 32.500 -0.084 0.000 0.759 1724 K HN 0.317 nan 8.250 nan 0.000 0.469 1725 E N -0.550 119.604 120.200 -0.077 0.000 2.045 1725 E HA -0.070 4.279 4.350 -0.002 0.000 0.195 1725 E C 1.325 177.906 176.600 -0.031 0.000 0.953 1725 E CA 0.777 57.149 56.400 -0.046 0.000 0.859 1725 E CB 0.358 30.031 29.700 -0.045 0.000 0.854 1725 E HN -0.000 nan 8.360 nan 0.000 0.471 1726 R N -1.328 119.155 120.500 -0.028 0.000 2.493 1726 R HA 0.086 4.425 4.340 -0.002 0.000 0.029 1726 R C -0.940 175.381 176.300 0.036 0.000 0.821 1726 R CA 0.250 56.352 56.100 0.003 0.000 3.327 1726 R CB -0.139 30.162 30.300 0.002 0.000 0.852 1726 R HN -0.106 nan 8.270 nan 0.000 0.559 1727 K N 1.552 121.966 120.400 0.024 0.000 2.126 1727 K HA 0.264 4.583 4.320 -0.002 0.000 0.257 1727 K C 0.157 176.769 176.600 0.020 0.000 1.007 1727 K CA -0.438 55.879 56.287 0.051 0.000 0.928 1727 K CB 0.458 32.979 32.500 0.035 0.000 1.013 1727 K HN 0.260 nan 8.250 nan 0.000 0.473 1728 M N 2.591 122.220 119.600 0.048 0.000 2.248 1728 M HA 0.033 4.511 4.480 -0.002 0.000 0.345 1728 M C 0.190 176.491 176.300 0.001 0.000 1.243 1728 M CA 0.382 55.662 55.300 -0.035 0.000 1.090 1728 M CB -0.045 32.559 32.600 0.007 0.000 1.683 1728 M HN 0.354 nan 8.290 nan 0.000 0.450 1729 L N 2.835 124.049 121.223 -0.015 0.000 2.335 1729 L HA 0.415 4.754 4.340 -0.002 0.000 0.268 1729 L C 0.138 177.188 176.870 0.301 0.000 1.016 1729 L CA -1.178 53.734 54.840 0.119 0.000 0.805 1729 L CB 1.008 43.110 42.059 0.073 0.000 1.311 1729 L HN 0.588 nan 8.230 nan 0.000 0.456 1730 N N 0.566 119.440 118.700 0.290 0.000 2.488 1730 N HA 0.096 4.835 4.740 -0.002 0.000 0.274 1730 N C 0.108 175.790 175.510 0.286 0.000 1.111 1730 N CA -0.318 52.912 53.050 0.300 0.000 0.974 1730 N CB 1.087 39.719 38.487 0.242 0.000 1.089 1730 N HN 0.460 nan 8.380 nan 0.000 0.465 1731 E N 0.578 120.717 120.200 -0.102 0.000 2.418 1731 E HA -0.088 4.261 4.350 -0.002 0.000 0.197 1731 E C 0.687 177.059 176.600 -0.380 0.000 1.026 1731 E CA 0.811 56.814 56.400 -0.662 0.000 0.862 1731 E CB -0.190 28.683 29.700 -1.380 0.000 0.799 1731 E HN 0.570 nan 8.360 nan 0.000 0.518 1732 H N 0.755 119.729 119.070 -0.161 0.000 2.353 1732 H HA -0.079 4.475 4.556 -0.002 0.000 0.300 1732 H C 0.814 176.256 175.328 0.190 0.000 1.090 1732 H CA 1.702 57.872 56.048 0.204 0.000 1.327 1732 H CB -0.147 29.728 29.762 0.188 0.000 1.383 1732 H HN 0.292 nan 8.280 nan 0.000 0.508 1733 D N -1.079 119.471 120.400 0.250 0.000 2.368 1733 D HA 0.039 4.678 4.640 -0.002 0.000 0.218 1733 D C -0.030 176.211 176.300 -0.098 0.000 1.112 1733 D CA -0.002 54.023 54.000 0.041 0.000 0.834 1733 D CB -0.243 40.541 40.800 -0.026 0.000 0.953 1733 D HN 0.301 nan 8.370 nan 0.000 0.505 1734 F N 1.063 121.095 119.950 0.135 0.000 2.772 1734 F HA 0.262 4.787 4.527 -0.002 0.000 0.302 1734 F C 0.714 176.706 175.800 0.319 0.000 1.136 1734 F CA -0.711 57.497 58.000 0.347 0.000 1.322 1734 F CB 0.348 39.573 39.000 0.375 0.000 0.967 1734 F HN -0.163 nan 8.300 nan 0.000 0.513 1735 E N 0.764 121.116 120.200 0.254 0.000 2.331 1735 E HA 0.216 4.565 4.350 -0.002 0.000 0.272 1735 E C -0.324 176.408 176.600 0.219 0.000 1.036 1735 E CA -0.418 56.113 56.400 0.218 0.000 0.864 1735 E CB 1.600 31.382 29.700 0.135 0.000 1.035 1735 E HN 0.018 nan 8.360 nan 0.000 0.408 1736 V N 5.201 125.268 119.914 0.255 0.000 2.740 1736 V HA 0.064 4.182 4.120 -0.002 0.000 0.303 1736 V C 0.719 176.902 176.094 0.149 0.000 1.054 1736 V CA 0.166 62.634 62.300 0.281 0.000 1.106 1736 V CB 0.691 32.671 31.823 0.262 0.000 0.957 1736 V HN 0.752 nan 8.190 nan 0.000 0.486 1737 R N 4.760 125.353 120.500 0.155 0.000 2.397 1737 R HA 0.458 4.797 4.340 -0.002 0.000 0.241 1737 R C 0.516 176.871 176.300 0.092 0.000 0.914 1737 R CA 0.670 56.810 56.100 0.066 0.000 1.071 1737 R CB 0.473 30.793 30.300 0.032 0.000 1.116 1737 R HN 0.981 nan 8.270 nan 0.000 0.524 1738 G N 1.103 109.981 108.800 0.131 0.000 2.368 1738 G HA2 0.119 4.077 3.960 -0.002 0.000 0.269 1738 G HA3 0.119 4.077 3.960 -0.002 0.000 0.269 1738 G C -1.472 173.449 174.900 0.034 0.000 1.291 1738 G CA 0.035 45.208 45.100 0.123 0.000 0.903 1738 G HN 0.144 nan 8.290 nan 0.000 0.483 1739 D N -3.584 116.817 120.400 0.001 0.000 2.199 1739 D HA 0.395 5.034 4.640 -0.002 0.000 0.080 1739 D C 0.547 176.823 176.300 -0.039 0.000 1.443 1739 D CA 0.922 54.862 54.000 -0.100 0.000 1.224 1739 D CB 0.944 41.585 40.800 -0.265 0.000 2.664 1739 D HN 1.154 nan 8.370 nan 0.000 0.198 1740 V N -0.186 119.721 119.914 -0.010 0.000 3.487 1740 V HA 0.146 4.265 4.120 -0.002 0.000 0.263 1740 V C 1.255 177.379 176.094 0.050 0.000 1.722 1740 V CA 0.267 62.578 62.300 0.019 0.000 1.066 1740 V CB 1.115 32.944 31.823 0.010 0.000 0.905 1740 V HN 0.283 nan 8.190 nan 0.000 0.387 1741 V N 1.762 121.719 119.914 0.071 0.000 2.232 1741 V HA -0.038 4.080 4.120 -0.002 0.000 0.239 1741 V C 1.005 177.143 176.094 0.073 0.000 1.040 1741 V CA 1.958 64.315 62.300 0.095 0.000 0.996 1741 V CB -0.572 31.331 31.823 0.134 0.000 0.638 1741 V HN 0.830 nan 8.190 nan 0.000 0.453 1742 N N 1.232 119.986 118.700 0.091 0.000 2.524 1742 N HA 0.355 5.093 4.740 -0.002 0.000 0.283 1742 N C 0.153 175.715 175.510 0.085 0.000 1.142 1742 N CA 0.230 53.336 53.050 0.093 0.000 0.984 1742 N CB 0.745 39.347 38.487 0.192 0.000 1.155 1742 N HN 0.278 nan 8.380 nan 0.000 0.467 1743 G N 0.479 109.324 108.800 0.075 0.000 2.583 1743 G HA2 -0.010 3.948 3.960 -0.002 0.000 0.275 1743 G HA3 -0.010 3.948 3.960 -0.002 0.000 0.275 1743 G C 0.826 175.772 174.900 0.076 0.000 1.342 1743 G CA -0.554 44.584 45.100 0.064 0.000 1.030 1743 G HN 0.566 nan 8.290 nan 0.000 0.520 1744 R N -0.653 119.887 120.500 0.066 0.000 2.228 1744 R HA -0.178 4.161 4.340 -0.002 0.000 0.259 1744 R C 1.873 178.219 176.300 0.077 0.000 1.183 1744 R CA 1.901 58.045 56.100 0.074 0.000 1.002 1744 R CB -0.163 30.176 30.300 0.065 0.000 0.879 1744 R HN 0.521 nan 8.270 nan 0.000 0.467 1745 N N -0.499 118.247 118.700 0.077 0.000 2.571 1745 N HA -0.091 4.648 4.740 -0.002 0.000 0.195 1745 N C 0.110 175.660 175.510 0.066 0.000 1.040 1745 N CA 0.277 53.364 53.050 0.061 0.000 0.890 1745 N CB -0.027 38.493 38.487 0.056 0.000 1.233 1745 N HN 0.150 nan 8.380 nan 0.000 0.435 1746 H N 1.796 120.877 119.070 0.020 0.000 3.138 1746 H HA 0.089 4.643 4.556 -0.002 0.000 0.275 1746 H C -0.200 175.136 175.328 0.013 0.000 0.997 1746 H CA 0.522 56.579 56.048 0.015 0.000 1.460 1746 H CB 0.001 29.778 29.762 0.025 0.000 1.524 1746 H HN 0.142 nan 8.280 nan 0.000 0.532 1747 Q N 4.501 124.014 119.800 -0.478 0.000 3.141 1747 Q HA 0.055 4.394 4.340 -0.002 0.000 0.304 1747 Q C 1.661 177.394 176.000 -0.446 0.000 1.305 1747 Q CA 0.136 55.726 55.803 -0.355 0.000 0.929 1747 Q CB 0.342 28.935 28.738 -0.242 0.000 1.701 1747 Q HN 1.063 nan 8.270 nan 0.000 0.483 1748 G N 2.379 110.930 108.800 -0.415 0.000 2.631 1748 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.219 1748 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.219 1748 G C -0.979 173.807 174.900 -0.191 0.000 1.214 1748 G CA 0.550 45.539 45.100 -0.185 0.000 0.785 1748 G HN 0.434 nan 8.290 nan 0.000 0.596 1749 P HA -0.066 nan 4.420 nan 0.000 0.217 1749 P C 1.707 178.803 177.300 -0.340 0.000 1.148 1749 P CA 1.580 64.520 63.100 -0.268 0.000 0.828 1749 P CB -0.026 31.557 31.700 -0.195 0.000 0.783 1750 K N 0.053 120.275 120.400 -0.296 0.000 2.025 1750 K HA -0.120 4.199 4.320 -0.002 0.000 0.207 1750 K C 2.123 178.524 176.600 -0.333 0.000 1.049 1750 K CA 1.180 57.277 56.287 -0.317 0.000 0.933 1750 K CB -0.100 32.256 32.500 -0.240 0.000 0.714 1750 K HN -0.017 nan 8.250 nan 0.000 0.438 1751 R N 0.139 120.460 120.500 -0.297 0.000 2.120 1751 R HA -0.106 4.232 4.340 -0.002 0.000 0.234 1751 R C 2.330 178.344 176.300 -0.476 0.000 1.123 1751 R CA 1.032 56.968 56.100 -0.273 0.000 0.975 1751 R CB -0.384 29.834 30.300 -0.137 0.000 0.866 1751 R HN 0.208 nan 8.270 nan 0.000 0.446 1752 A N 2.541 124.977 122.820 -0.640 0.000 1.845 1752 A HA -0.216 4.103 4.320 -0.002 0.000 0.215 1752 A C 2.192 179.298 177.584 -0.797 0.000 1.195 1752 A CA 1.611 53.001 52.037 -1.078 0.000 0.616 1752 A CB -0.408 18.134 19.000 -0.764 0.000 0.832 1752 A HN 0.414 nan 8.150 nan 0.000 0.443 1753 R N -0.560 119.585 120.500 -0.592 0.000 2.236 1753 R HA 0.103 4.442 4.340 -0.002 0.000 0.208 1753 R C 1.739 177.799 176.300 -0.400 0.000 1.036 1753 R CA 1.253 57.053 56.100 -0.501 0.000 1.001 1753 R CB -0.222 29.715 30.300 -0.606 0.000 0.896 1753 R HN 0.540 nan 8.270 nan 0.000 0.464 1754 E N 1.453 121.424 120.200 -0.382 0.000 2.014 1754 E HA -0.025 4.323 4.350 -0.002 0.000 0.190 1754 E C 0.646 177.113 176.600 -0.222 0.000 0.980 1754 E CA 1.147 57.387 56.400 -0.267 0.000 0.807 1754 E CB 0.105 29.665 29.700 -0.234 0.000 0.770 1754 E HN 0.178 nan 8.360 nan 0.000 0.451 1755 S N 0.248 115.799 115.700 -0.249 0.000 3.324 1755 S HA 0.045 4.514 4.470 -0.002 0.000 0.229 1755 S C 0.676 175.177 174.600 -0.165 0.000 1.417 1755 S CA -0.230 57.876 58.200 -0.157 0.000 1.211 1755 S CB -0.189 62.968 63.200 -0.072 0.000 1.157 1755 S HN 0.125 nan 8.310 nan 0.000 0.491 1756 Q N 1.149 120.841 119.800 -0.181 0.000 2.389 1756 Q HA 0.037 4.375 4.340 -0.002 0.000 0.204 1756 Q C 1.284 177.242 176.000 -0.070 0.000 0.944 1756 Q CA 0.881 56.601 55.803 -0.139 0.000 0.908 1756 Q CB -0.182 28.461 28.738 -0.158 0.000 1.002 1756 Q HN 0.560 nan 8.270 nan 0.000 0.493 1757 D N 0.462 120.825 120.400 -0.061 0.000 2.303 1757 D HA -0.198 4.441 4.640 -0.002 0.000 0.190 1757 D C 0.252 176.543 176.300 -0.015 0.000 1.011 1757 D CA 1.680 55.659 54.000 -0.034 0.000 0.860 1757 D CB 0.136 40.918 40.800 -0.030 0.000 0.961 1757 D HN 0.279 nan 8.370 nan 0.000 0.453 1758 R N -0.205 120.294 120.500 -0.001 0.000 2.621 1758 R HA 0.446 4.785 4.340 -0.002 0.000 0.284 1758 R C -0.908 175.411 176.300 0.032 0.000 0.998 1758 R CA -0.717 55.390 56.100 0.012 0.000 0.895 1758 R CB 1.269 31.577 30.300 0.013 0.000 1.195 1758 R HN -0.184 nan 8.270 nan 0.000 0.450 1759 K N 1.935 122.344 120.400 0.016 0.000 2.202 1759 K HA 0.187 4.506 4.320 -0.002 0.000 0.264 1759 K C 1.588 178.126 176.600 -0.102 0.000 1.010 1759 K CA -0.160 56.119 56.287 -0.014 0.000 0.940 1759 K CB 0.938 33.415 32.500 -0.038 0.000 0.983 1759 K HN 0.658 nan 8.250 nan 0.000 0.475 1760 I N -1.441 118.931 120.570 -0.330 0.000 2.163 1760 I HA -0.141 4.028 4.170 -0.002 0.000 0.240 1760 I C 0.916 176.967 176.117 -0.111 0.000 1.081 1760 I CA 1.261 62.341 61.300 -0.366 0.000 1.353 1760 I CB -0.248 37.294 38.000 -0.764 0.000 1.054 1760 I HN 0.404 nan 8.210 nan 0.000 0.407 1761 F N 2.667 122.540 119.950 -0.129 0.000 2.869 1761 F HA 0.249 4.775 4.527 -0.002 0.000 0.298 1761 F C 2.147 177.954 175.800 0.012 0.000 1.235 1761 F CA -0.711 57.272 58.000 -0.029 0.000 1.402 1761 F CB -0.463 38.517 39.000 -0.034 0.000 1.142 1761 F HN 0.136 nan 8.300 nan 0.000 0.529 1762 R N 0.439 121.029 120.500 0.151 0.000 2.070 1762 R HA -0.075 4.264 4.340 -0.002 0.000 0.233 1762 R C 1.784 178.152 176.300 0.115 0.000 1.137 1762 R CA 1.530 57.691 56.100 0.101 0.000 0.945 1762 R CB -0.973 29.364 30.300 0.062 0.000 0.845 1762 R HN 0.274 nan 8.270 nan 0.000 0.430 1763 G N 2.132 111.015 108.800 0.139 0.000 3.702 1763 G HA2 0.387 4.345 3.960 -0.002 0.000 0.288 1763 G HA3 0.387 4.345 3.960 -0.002 0.000 0.288 1763 G C -0.160 174.838 174.900 0.164 0.000 1.193 1763 G CA -0.587 44.593 45.100 0.134 0.000 0.952 1763 G HN 0.231 nan 8.290 nan 0.000 0.544 1764 L N -3.332 117.988 121.223 0.162 0.000 2.393 1764 L HA 0.789 5.128 4.340 -0.002 0.000 0.260 1764 L C -0.947 175.985 176.870 0.103 0.000 1.002 1764 L CA -1.324 53.614 54.840 0.162 0.000 0.818 1764 L CB 2.059 44.226 42.059 0.181 0.000 1.369 1764 L HN -0.189 nan 8.230 nan 0.000 0.412 1765 E N 1.777 122.026 120.200 0.081 0.000 2.191 1765 E HA 0.729 5.077 4.350 -0.002 0.000 0.274 1765 E C -1.277 175.329 176.600 0.010 0.000 0.948 1765 E CA -0.514 55.887 56.400 0.001 0.000 0.802 1765 E CB 2.844 32.494 29.700 -0.082 0.000 1.137 1765 E HN 0.455 nan 8.360 nan 0.000 0.397 1766 I N 2.038 122.585 120.570 -0.039 0.000 2.499 1766 I HA 0.244 4.412 4.170 -0.002 0.000 0.288 1766 I C -0.923 175.190 176.117 -0.007 0.000 1.048 1766 I CA -0.886 60.423 61.300 0.014 0.000 1.062 1766 I CB 1.678 39.687 38.000 0.014 0.000 1.238 1766 I HN 0.551 nan 8.210 nan 0.000 0.426 1767 C N 6.403 125.771 119.300 0.113 0.000 2.295 1767 C HA 0.480 4.938 4.460 -0.002 0.000 0.331 1767 C C 0.492 175.637 174.990 0.260 0.000 1.280 1767 C CA -0.468 58.653 59.018 0.172 0.000 1.746 1767 C CB -0.342 27.601 27.740 0.340 0.000 2.328 1767 C HN 0.898 nan 8.230 nan 0.000 0.521 1768 C N 6.562 126.009 119.300 0.245 0.000 2.262 1768 C HA 0.236 4.694 4.460 -0.002 0.000 0.413 1768 C C -0.142 175.151 174.990 0.505 0.000 1.019 1768 C CA -0.345 58.889 59.018 0.360 0.000 1.320 1768 C CB -2.434 25.413 27.740 0.179 0.000 1.657 1768 C HN 0.872 nan 8.230 nan 0.000 0.510 1769 Y N 2.400 122.912 120.300 0.353 0.000 2.319 1769 Y HA 0.537 5.086 4.550 -0.002 0.000 0.328 1769 Y C 0.937 176.889 175.900 0.087 0.000 1.133 1769 Y CA 1.905 60.142 58.100 0.228 0.000 1.265 1769 Y CB 0.519 39.118 38.460 0.231 0.000 1.218 1769 Y HN 0.926 nan 8.280 nan 0.000 0.508 1770 G N 5.170 113.649 108.800 -0.534 0.000 2.741 1770 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.222 1770 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.222 1770 G C -2.961 171.480 174.900 -0.764 0.000 1.364 1770 G CA -0.928 43.777 45.100 -0.659 0.000 0.866 1770 G HN 0.632 nan 8.290 nan 0.000 0.555 1771 P HA 0.664 nan 4.420 nan 0.000 0.274 1771 P C -0.475 176.332 177.300 -0.823 0.000 1.237 1771 P CA -0.111 62.631 63.100 -0.596 0.000 0.793 1771 P CB 0.327 31.774 31.700 -0.421 0.000 0.977 1772 F N -1.691 118.264 119.950 0.009 0.000 2.613 1772 F HA 0.368 4.894 4.527 -0.002 0.000 0.314 1772 F C 1.620 177.437 175.800 0.028 0.000 1.075 1772 F CA -0.425 57.596 58.000 0.035 0.000 0.945 1772 F CB 1.268 40.285 39.000 0.029 0.000 1.310 1772 F HN 0.256 nan 8.300 nan 0.000 0.467 1773 T N -2.140 112.551 114.554 0.229 0.000 3.053 1773 T HA 0.030 4.378 4.350 -0.002 0.000 0.223 1773 T C 0.748 175.518 174.700 0.116 0.000 1.015 1773 T CA 0.716 62.897 62.100 0.135 0.000 1.655 1773 T CB -0.409 68.527 68.868 0.113 0.000 1.279 1773 T HN 0.458 nan 8.240 nan 0.000 0.431 1774 N N 1.068 119.830 118.700 0.104 0.000 2.378 1774 N HA 0.416 5.155 4.740 -0.002 0.000 0.243 1774 N C -0.573 174.986 175.510 0.082 0.000 1.137 1774 N CA -0.073 53.029 53.050 0.086 0.000 0.862 1774 N CB 0.198 38.733 38.487 0.081 0.000 1.116 1774 N HN 0.464 nan 8.380 nan 0.000 0.499 1775 M N 0.598 120.247 119.600 0.082 0.000 2.206 1775 M HA 0.398 4.877 4.480 -0.002 0.000 0.272 1775 M C -2.981 173.344 176.300 0.040 0.000 1.012 1775 M CA -1.821 53.503 55.300 0.040 0.000 0.986 1775 M CB 2.021 34.605 32.600 -0.027 0.000 1.740 1775 M HN -0.173 nan 8.290 nan 0.000 0.472 1776 P HA 0.239 nan 4.420 nan 0.000 0.271 1776 P C 0.187 177.494 177.300 0.012 0.000 1.216 1776 P CA -0.136 62.994 63.100 0.051 0.000 0.776 1776 P CB 0.784 32.509 31.700 0.041 0.000 0.881 1777 T N 0.710 115.304 114.554 0.067 0.000 2.665 1777 T HA -0.197 4.151 4.350 -0.002 0.000 0.268 1777 T C 1.353 176.047 174.700 -0.010 0.000 1.035 1777 T CA 1.999 64.117 62.100 0.031 0.000 1.151 1777 T CB -0.742 68.252 68.868 0.209 0.000 0.862 1777 T HN 0.651 nan 8.240 nan 0.000 0.438 1778 D N 1.302 121.719 120.400 0.029 0.000 2.178 1778 D HA -0.177 4.462 4.640 -0.002 0.000 0.201 1778 D C 1.911 178.256 176.300 0.075 0.000 0.980 1778 D CA 1.073 55.096 54.000 0.039 0.000 0.842 1778 D CB -0.369 40.441 40.800 0.017 0.000 0.948 1778 D HN 0.406 nan 8.370 nan 0.000 0.472 1779 Q N -0.432 119.408 119.800 0.066 0.000 2.172 1779 Q HA -0.034 4.305 4.340 -0.002 0.000 0.200 1779 Q C 2.349 178.409 176.000 0.100 0.000 0.964 1779 Q CA 0.438 56.326 55.803 0.141 0.000 0.855 1779 Q CB -0.037 28.770 28.738 0.113 0.000 0.918 1779 Q HN 0.277 nan 8.270 nan 0.000 0.444 1780 L N 1.126 122.326 121.223 -0.039 0.000 2.156 1780 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 1780 L C 1.743 178.579 176.870 -0.057 0.000 1.095 1780 L CA 1.639 56.396 54.840 -0.138 0.000 0.770 1780 L CB -0.097 41.734 42.059 -0.380 0.000 0.914 1780 L HN 0.076 nan 8.230 nan 0.000 0.439 1781 E N -1.632 118.573 120.200 0.007 0.000 2.107 1781 E HA -0.252 4.097 4.350 -0.002 0.000 0.191 1781 E C 1.735 178.424 176.600 0.149 0.000 0.982 1781 E CA 1.241 57.679 56.400 0.063 0.000 0.809 1781 E CB -0.364 29.377 29.700 0.068 0.000 0.756 1781 E HN 0.619 nan 8.360 nan 0.000 0.459 1782 W N 1.205 122.493 121.300 -0.020 0.000 2.402 1782 W HA -0.078 4.581 4.660 -0.002 0.000 0.286 1782 W C 1.974 178.493 176.519 -0.000 0.000 1.221 1782 W CA 1.114 58.456 57.345 -0.005 0.000 1.257 1782 W CB -0.177 29.280 29.460 -0.005 0.000 1.120 1782 W HN -0.013 nan 8.180 nan 0.000 0.551 1783 M N -0.807 118.784 119.600 -0.015 0.000 2.099 1783 M HA -0.188 4.291 4.480 -0.002 0.000 0.262 1783 M C 1.859 178.112 176.300 -0.078 0.000 1.067 1783 M CA 1.720 56.932 55.300 -0.148 0.000 1.124 1783 M CB -0.650 31.893 32.600 -0.094 0.000 1.353 1783 M HN -0.180 nan 8.290 nan 0.000 0.410 1784 V N 0.612 120.545 119.914 0.031 0.000 2.407 1784 V HA -0.292 3.827 4.120 -0.002 0.000 0.248 1784 V C 2.252 178.431 176.094 0.142 0.000 1.055 1784 V CA 1.755 64.155 62.300 0.167 0.000 1.049 1784 V CB -0.623 31.253 31.823 0.088 0.000 0.662 1784 V HN 0.560 nan 8.190 nan 0.000 0.455 1785 Q N -1.162 118.674 119.800 0.061 0.000 2.167 1785 Q HA -0.156 4.183 4.340 -0.002 0.000 0.202 1785 Q C 2.096 178.076 176.000 -0.034 0.000 0.970 1785 Q CA 1.122 56.955 55.803 0.051 0.000 0.855 1785 Q CB -0.111 28.697 28.738 0.116 0.000 0.911 1785 Q HN 0.418 nan 8.270 nan 0.000 0.438 1786 L N -0.646 120.476 121.223 -0.169 0.000 2.376 1786 L HA -0.091 4.247 4.340 -0.002 0.000 0.219 1786 L C 1.724 178.490 176.870 -0.174 0.000 1.133 1786 L CA 1.054 55.751 54.840 -0.240 0.000 0.816 1786 L CB -0.193 41.588 42.059 -0.464 0.000 0.933 1786 L HN 0.254 nan 8.230 nan 0.000 0.449 1787 C N -0.419 118.763 119.300 -0.197 0.000 2.673 1787 C HA 0.536 4.994 4.460 -0.002 0.000 0.274 1787 C C 1.659 176.546 174.990 -0.171 0.000 1.276 1787 C CA 0.052 58.857 59.018 -0.355 0.000 1.701 1787 C CB -1.327 25.838 27.740 -0.957 0.000 1.836 1787 C HN 0.734 nan 8.230 nan 0.000 0.596 1788 G N 0.715 109.498 108.800 -0.029 0.000 2.132 1788 G HA2 0.038 3.996 3.960 -0.002 0.000 0.228 1788 G HA3 0.038 3.996 3.960 -0.002 0.000 0.228 1788 G C -0.012 174.950 174.900 0.103 0.000 1.000 1788 G CA 0.130 45.248 45.100 0.030 0.000 0.693 1788 G HN 0.911 nan 8.290 nan 0.000 0.515 1789 A N -0.170 122.748 122.820 0.164 0.000 2.306 1789 A HA 0.839 5.157 4.320 -0.002 0.000 0.314 1789 A C 0.695 178.333 177.584 0.089 0.000 1.164 1789 A CA 0.682 52.818 52.037 0.165 0.000 0.822 1789 A CB 1.208 20.337 19.000 0.214 0.000 1.130 1789 A HN 1.550 nan 8.150 nan 0.000 0.496 1790 S N 1.238 116.971 115.700 0.055 0.000 2.528 1790 S HA 0.384 4.852 4.470 -0.002 0.000 0.277 1790 S C -0.220 174.370 174.600 -0.016 0.000 1.297 1790 S CA -0.370 57.840 58.200 0.016 0.000 1.052 1790 S CB 0.018 63.216 63.200 -0.004 0.000 0.917 1790 S HN 0.645 nan 8.310 nan 0.000 0.492 1791 V N 6.690 126.596 119.914 -0.013 0.000 2.407 1791 V HA 0.365 4.484 4.120 -0.002 0.000 0.278 1791 V C -0.058 175.986 176.094 -0.083 0.000 1.037 1791 V CA -0.532 61.750 62.300 -0.030 0.000 0.900 1791 V CB 1.469 33.303 31.823 0.019 0.000 0.983 1791 V HN 0.767 nan 8.190 nan 0.000 0.459 1792 V N 6.113 125.932 119.914 -0.159 0.000 2.532 1792 V HA 0.427 4.545 4.120 -0.002 0.000 0.295 1792 V C 0.902 176.950 176.094 -0.077 0.000 1.041 1792 V CA -0.734 61.427 62.300 -0.231 0.000 0.926 1792 V CB 1.641 33.066 31.823 -0.663 0.000 0.992 1792 V HN 0.809 nan 8.190 nan 0.000 0.457 1793 K N 1.410 121.794 120.400 -0.027 0.000 2.141 1793 K HA 0.195 4.513 4.320 -0.002 0.000 0.202 1793 K C 0.290 176.958 176.600 0.113 0.000 1.045 1793 K CA 0.634 56.948 56.287 0.045 0.000 0.971 1793 K CB 0.405 32.925 32.500 0.033 0.000 0.795 1793 K HN 0.730 nan 8.250 nan 0.000 0.459 1794 E N 0.939 121.211 120.200 0.120 0.000 2.244 1794 E HA 0.206 4.555 4.350 -0.002 0.000 0.266 1794 E C 0.980 177.761 176.600 0.302 0.000 0.914 1794 E CA -0.403 56.118 56.400 0.201 0.000 0.794 1794 E CB 1.740 31.527 29.700 0.145 0.000 1.210 1794 E HN -0.079 nan 8.360 nan 0.000 0.414 1795 L N 0.432 121.851 121.223 0.326 0.000 2.362 1795 L HA -0.096 4.243 4.340 -0.002 0.000 0.219 1795 L C 1.995 179.012 176.870 0.245 0.000 1.134 1795 L CA 0.839 55.860 54.840 0.301 0.000 0.807 1795 L CB -0.177 41.894 42.059 0.019 0.000 0.927 1795 L HN 0.403 nan 8.230 nan 0.000 0.447 1796 S N -1.665 114.155 115.700 0.199 0.000 2.548 1796 S HA 0.014 4.482 4.470 -0.002 0.000 0.215 1796 S C 1.666 176.365 174.600 0.164 0.000 0.976 1796 S CA 0.207 58.493 58.200 0.142 0.000 0.908 1796 S CB 0.137 63.392 63.200 0.092 0.000 0.781 1796 S HN 0.242 nan 8.310 nan 0.000 0.519 1797 S N 0.618 116.439 115.700 0.201 0.000 2.582 1797 S HA 0.420 4.889 4.470 -0.002 0.000 0.234 1797 S C -0.119 174.531 174.600 0.083 0.000 0.961 1797 S CA -0.603 57.665 58.200 0.112 0.000 0.953 1797 S CB -0.308 62.924 63.200 0.053 0.000 0.800 1797 S HN 0.424 nan 8.310 nan 0.000 0.471 1798 F N 2.109 122.070 119.950 0.018 0.000 2.418 1798 F HA 0.232 4.758 4.527 -0.002 0.000 0.341 1798 F C 1.283 177.087 175.800 0.007 0.000 1.120 1798 F CA -0.073 57.934 58.000 0.012 0.000 1.232 1798 F CB 0.757 39.759 39.000 0.002 0.000 1.175 1798 F HN -0.086 nan 8.300 nan 0.000 0.569 1799 T N 4.777 119.419 114.554 0.147 0.000 2.851 1799 T HA 0.142 4.491 4.350 -0.002 0.000 0.298 1799 T C 1.371 176.127 174.700 0.093 0.000 0.977 1799 T CA -0.485 61.666 62.100 0.085 0.000 1.126 1799 T CB 0.603 69.494 68.868 0.038 0.000 0.916 1799 T HN 0.597 nan 8.240 nan 0.000 0.529 1800 L N 1.646 122.905 121.223 0.060 0.000 2.395 1800 L HA 0.350 4.688 4.340 -0.002 0.000 0.218 1800 L C 1.298 178.180 176.870 0.019 0.000 1.130 1800 L CA -0.046 54.817 54.840 0.039 0.000 0.826 1800 L CB -0.705 41.370 42.059 0.028 0.000 0.941 1800 L HN 0.581 nan 8.230 nan 0.000 0.451 1801 G N 0.157 108.966 108.800 0.016 0.000 2.380 1801 G HA2 0.219 4.178 3.960 -0.002 0.000 0.242 1801 G HA3 0.219 4.178 3.960 -0.002 0.000 0.242 1801 G C 0.667 175.554 174.900 -0.020 0.000 1.298 1801 G CA 0.313 45.413 45.100 -0.002 0.000 0.878 1801 G HN 0.240 nan 8.290 nan 0.000 0.542 1802 T N 2.304 116.840 114.554 -0.031 0.000 2.777 1802 T HA -0.087 4.261 4.350 -0.002 0.000 0.266 1802 T C 2.368 177.010 174.700 -0.096 0.000 1.040 1802 T CA 1.330 63.397 62.100 -0.055 0.000 1.141 1802 T CB -0.207 68.638 68.868 -0.039 0.000 0.868 1802 T HN 0.637 nan 8.240 nan 0.000 0.444 1803 G N 0.883 109.641 108.800 -0.070 0.000 3.135 1803 G HA2 0.307 4.266 3.960 -0.002 0.000 0.208 1803 G HA3 0.307 4.266 3.960 -0.002 0.000 0.208 1803 G C -0.030 174.814 174.900 -0.094 0.000 1.212 1803 G CA -0.007 45.047 45.100 -0.076 0.000 0.928 1803 G HN 0.431 nan 8.290 nan 0.000 0.500 1804 V N -0.340 119.493 119.914 -0.135 0.000 3.012 1804 V HA 0.411 4.530 4.120 -0.002 0.000 0.307 1804 V C -1.414 174.585 176.094 -0.158 0.000 1.166 1804 V CA -1.205 61.034 62.300 -0.101 0.000 0.974 1804 V CB 2.269 34.085 31.823 -0.012 0.000 1.040 1804 V HN 0.286 nan 8.190 nan 0.000 0.428 1805 H N 5.389 124.490 119.070 0.052 0.000 2.556 1805 H HA 0.440 4.994 4.556 -0.002 0.000 0.310 1805 H C -2.555 172.820 175.328 0.078 0.000 1.057 1805 H CA -1.854 54.223 56.048 0.048 0.000 1.264 1805 H CB 1.889 31.671 29.762 0.032 0.000 1.404 1805 H HN 0.436 nan 8.280 nan 0.000 0.462 1806 P HA 0.303 nan 4.420 nan 0.000 0.280 1806 P C -0.193 177.213 177.300 0.176 0.000 1.244 1806 P CA -0.148 63.140 63.100 0.313 0.000 0.784 1806 P CB 1.183 33.024 31.700 0.236 0.000 0.913 1807 I N 1.658 122.369 120.570 0.235 0.000 2.802 1807 I HA 0.360 4.529 4.170 -0.002 0.000 0.298 1807 I C -0.893 175.307 176.117 0.138 0.000 1.176 1807 I CA -1.162 60.147 61.300 0.016 0.000 1.025 1807 I CB 2.686 40.562 38.000 -0.206 0.000 1.243 1807 I HN -0.053 nan 8.210 nan 0.000 0.424 1808 V N 5.719 125.640 119.914 0.011 0.000 2.448 1808 V HA 0.490 4.609 4.120 -0.002 0.000 0.295 1808 V C -0.404 175.719 176.094 0.049 0.000 1.025 1808 V CA -0.690 61.663 62.300 0.089 0.000 0.859 1808 V CB 2.052 33.871 31.823 -0.007 0.000 0.988 1808 V HN 0.374 nan 8.190 nan 0.000 0.431 1809 V N 5.556 125.565 119.914 0.158 0.000 2.495 1809 V HA 0.721 4.840 4.120 -0.002 0.000 0.298 1809 V C -0.441 175.853 176.094 0.333 0.000 1.031 1809 V CA -0.427 61.985 62.300 0.187 0.000 0.871 1809 V CB 1.994 33.929 31.823 0.187 0.000 0.988 1809 V HN 0.678 nan 8.190 nan 0.000 0.432 1810 V N 3.242 123.318 119.914 0.270 0.000 2.971 1810 V HA 0.522 4.641 4.120 -0.002 0.000 0.309 1810 V C -0.683 175.524 176.094 0.188 0.000 1.130 1810 V CA -0.745 61.718 62.300 0.271 0.000 0.964 1810 V CB 2.188 34.092 31.823 0.135 0.000 1.029 1810 V HN 0.784 nan 8.190 nan 0.000 0.427 1811 Q N 2.774 122.667 119.800 0.154 0.000 2.571 1811 Q HA 0.354 4.693 4.340 -0.002 0.000 0.243 1811 Q C -2.235 173.732 176.000 -0.054 0.000 1.055 1811 Q CA -1.731 54.134 55.803 0.103 0.000 0.815 1811 Q CB 2.081 31.028 28.738 0.348 0.000 1.151 1811 Q HN 0.525 nan 8.270 nan 0.000 0.519 1812 P HA -0.071 nan 4.420 nan 0.000 0.239 1812 P C 0.121 177.242 177.300 -0.299 0.000 1.184 1812 P CA 0.692 63.218 63.100 -0.957 0.000 0.760 1812 P CB 0.427 31.026 31.700 -1.834 0.000 0.884 1813 D N -0.038 120.330 120.400 -0.052 0.000 2.162 1813 D HA -0.038 4.600 4.640 -0.002 0.000 0.203 1813 D C 1.797 178.192 176.300 0.158 0.000 0.967 1813 D CA 1.038 55.080 54.000 0.070 0.000 0.840 1813 D CB -0.488 40.349 40.800 0.061 0.000 0.972 1813 D HN 0.134 nan 8.370 nan 0.000 0.482 1814 A N 0.315 123.243 122.820 0.179 0.000 2.238 1814 A HA -0.018 4.301 4.320 -0.002 0.000 0.208 1814 A C 0.098 177.786 177.584 0.174 0.000 1.177 1814 A CA -0.271 51.849 52.037 0.139 0.000 0.804 1814 A CB -0.582 18.451 19.000 0.055 0.000 0.823 1814 A HN 0.089 nan 8.150 nan 0.000 0.482 1815 W N 0.801 122.131 121.300 0.050 0.000 2.605 1815 W HA 0.433 5.092 4.660 -0.002 0.000 0.327 1815 W C 0.920 177.498 176.519 0.099 0.000 1.332 1815 W CA 0.635 58.050 57.345 0.117 0.000 1.403 1815 W CB 0.019 29.683 29.460 0.339 0.000 1.452 1815 W HN 0.116 nan 8.180 nan 0.000 0.503 1821 F N 0.391 119.953 119.950 -0.646 0.000 2.773 1821 F HA 0.431 4.957 4.527 -0.002 0.000 0.304 1821 F C 1.514 176.974 175.800 -0.568 0.000 1.129 1821 F CA -0.191 57.117 58.000 -1.154 0.000 1.378 1821 F CB -0.531 37.389 39.000 -1.800 0.000 1.095 1821 F HN 0.111 nan 8.300 nan 0.000 0.565 1822 H N 0.124 119.031 119.070 -0.272 0.000 2.551 1822 H HA 0.390 4.945 4.556 -0.002 0.000 0.266 1822 H C 2.017 177.290 175.328 -0.091 0.000 0.964 1822 H CA 0.668 56.638 56.048 -0.130 0.000 1.180 1822 H CB 0.248 29.910 29.762 -0.167 0.000 1.408 1822 H HN 0.366 nan 8.280 nan 0.000 0.563 1823 A N 0.627 123.463 122.820 0.027 0.000 2.275 1823 A HA 0.078 4.397 4.320 -0.002 0.000 0.212 1823 A C 1.478 179.057 177.584 -0.008 0.000 1.201 1823 A CA 0.042 52.090 52.037 0.019 0.000 0.843 1823 A CB -0.205 18.817 19.000 0.036 0.000 0.873 1823 A HN 0.191 nan 8.150 nan 0.000 0.492 1824 I N 0.425 120.976 120.570 -0.032 0.000 2.335 1824 I HA -0.191 3.978 4.170 -0.002 0.000 0.251 1824 I C 2.502 178.538 176.117 -0.135 0.000 1.129 1824 I CA 1.437 62.671 61.300 -0.109 0.000 1.402 1824 I CB -1.909 35.999 38.000 -0.153 0.000 1.069 1824 I HN 0.336 nan 8.210 nan 0.000 0.424 1825 G N 0.316 109.054 108.800 -0.102 0.000 2.450 1825 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.220 1825 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.220 1825 G C 1.621 176.464 174.900 -0.095 0.000 1.130 1825 G CA 0.440 45.477 45.100 -0.105 0.000 0.760 1825 G HN 0.435 nan 8.290 nan 0.000 0.557 1826 Q N -0.571 119.186 119.800 -0.070 0.000 2.046 1826 Q HA 0.070 4.408 4.340 -0.002 0.000 0.200 1826 Q C 2.725 178.685 176.000 -0.068 0.000 0.975 1826 Q CA 1.201 56.970 55.803 -0.056 0.000 0.836 1826 Q CB -0.203 28.515 28.738 -0.033 0.000 0.896 1826 Q HN 0.452 nan 8.270 nan 0.000 0.428 1827 M N -0.212 119.341 119.600 -0.078 0.000 2.213 1827 M HA -0.074 4.405 4.480 -0.002 0.000 0.263 1827 M C 0.786 177.019 176.300 -0.112 0.000 1.062 1827 M CA 0.531 55.785 55.300 -0.078 0.000 1.105 1827 M CB 0.031 32.584 32.600 -0.078 0.000 1.385 1827 M HN 0.343 nan 8.290 nan 0.000 0.417 1828 C N -1.165 118.031 119.300 -0.173 0.000 2.891 1828 C HA 0.392 4.850 4.460 -0.002 0.000 0.342 1828 C C -0.377 174.463 174.990 -0.250 0.000 1.126 1828 C CA -1.175 57.702 59.018 -0.235 0.000 1.322 1828 C CB 1.129 28.642 27.740 -0.378 0.000 1.763 1828 C HN 0.313 nan 8.230 nan 0.000 0.491 1829 E N 2.053 122.128 120.200 -0.208 0.000 1.972 1829 E HA 0.462 4.811 4.350 -0.002 0.000 0.292 1829 E C 0.407 176.884 176.600 -0.205 0.000 1.193 1829 E CA 0.192 56.490 56.400 -0.170 0.000 1.228 1829 E CB 0.325 29.959 29.700 -0.109 0.000 1.167 1829 E HN 0.842 nan 8.360 nan 0.000 0.479 1830 A N 3.177 125.839 122.820 -0.264 0.000 2.435 1830 A HA 0.595 4.914 4.320 -0.002 0.000 0.304 1830 A C -2.523 174.945 177.584 -0.194 0.000 1.064 1830 A CA -1.674 50.212 52.037 -0.253 0.000 0.727 1830 A CB 1.046 19.787 19.000 -0.432 0.000 1.284 1830 A HN 0.145 nan 8.150 nan 0.000 0.415 1831 P HA 0.273 nan 4.420 nan 0.000 0.268 1831 P C -0.719 176.473 177.300 -0.180 0.000 1.205 1831 P CA 0.146 63.146 63.100 -0.167 0.000 0.771 1831 P CB 0.735 32.319 31.700 -0.192 0.000 0.858 1832 V N 4.142 123.961 119.914 -0.158 0.000 2.350 1832 V HA 0.314 4.433 4.120 -0.002 0.000 0.285 1832 V C 0.663 176.676 176.094 -0.135 0.000 1.014 1832 V CA -0.679 61.539 62.300 -0.137 0.000 0.831 1832 V CB 1.415 33.165 31.823 -0.121 0.000 1.000 1832 V HN 0.485 nan 8.190 nan 0.000 0.433 1833 V N 1.438 121.268 119.914 -0.139 0.000 3.019 1833 V HA 0.748 4.867 4.120 -0.002 0.000 0.317 1833 V C 0.237 176.326 176.094 -0.008 0.000 1.094 1833 V CA -0.617 61.626 62.300 -0.095 0.000 1.000 1833 V CB 1.805 33.496 31.823 -0.220 0.000 1.060 1833 V HN 0.732 nan 8.190 nan 0.000 0.443 1834 T N 0.835 115.426 114.554 0.062 0.000 2.898 1834 T HA 0.169 4.517 4.350 -0.002 0.000 0.301 1834 T C 1.193 175.971 174.700 0.130 0.000 1.049 1834 T CA 0.233 62.379 62.100 0.077 0.000 1.095 1834 T CB 0.544 69.473 68.868 0.101 0.000 0.976 1834 T HN 0.948 nan 8.240 nan 0.000 0.539 1835 R N 1.584 122.161 120.500 0.128 0.000 2.159 1835 R HA -0.109 4.229 4.340 -0.002 0.000 0.237 1835 R C 1.578 177.893 176.300 0.024 0.000 1.131 1835 R CA 1.490 57.651 56.100 0.102 0.000 0.982 1835 R CB -0.183 30.195 30.300 0.129 0.000 0.868 1835 R HN 0.696 nan 8.270 nan 0.000 0.453 1836 E N -0.424 119.819 120.200 0.071 0.000 2.331 1836 E HA -0.228 4.120 4.350 -0.002 0.000 0.199 1836 E C 1.348 177.855 176.600 -0.155 0.000 1.008 1836 E CA 0.904 57.344 56.400 0.067 0.000 0.843 1836 E CB -0.322 29.522 29.700 0.240 0.000 0.761 1836 E HN 0.508 nan 8.360 nan 0.000 0.507 1837 W N 1.153 122.119 121.300 -0.557 0.000 2.381 1837 W HA -0.196 4.463 4.660 -0.002 0.000 0.301 1837 W C 1.944 178.175 176.519 -0.480 0.000 1.205 1837 W CA 1.316 58.034 57.345 -1.046 0.000 1.285 1837 W CB -0.360 28.645 29.460 -0.758 0.000 1.133 1837 W HN -0.176 nan 8.180 nan 0.000 0.521 1838 V N 1.706 121.395 119.914 -0.376 0.000 2.255 1838 V HA -0.361 3.757 4.120 -0.002 0.000 0.247 1838 V C 2.425 178.313 176.094 -0.344 0.000 1.051 1838 V CA 2.283 64.322 62.300 -0.435 0.000 1.018 1838 V CB -1.324 30.357 31.823 -0.238 0.000 0.641 1838 V HN 0.263 nan 8.190 nan 0.000 0.445 1839 L N -0.127 120.923 121.223 -0.288 0.000 1.994 1839 L HA -0.192 4.146 4.340 -0.002 0.000 0.208 1839 L C 2.389 179.313 176.870 0.091 0.000 1.071 1839 L CA 1.824 56.566 54.840 -0.163 0.000 0.745 1839 L CB -0.967 40.999 42.059 -0.155 0.000 0.892 1839 L HN 0.307 nan 8.230 nan 0.000 0.431 1840 D N -0.701 119.694 120.400 -0.009 0.000 2.219 1840 D HA -0.140 4.498 4.640 -0.002 0.000 0.205 1840 D C 2.369 178.637 176.300 -0.053 0.000 0.970 1840 D CA 1.098 55.125 54.000 0.045 0.000 0.851 1840 D CB 0.085 40.965 40.800 0.133 0.000 0.943 1840 D HN 0.109 nan 8.370 nan 0.000 0.488 1841 S N -0.726 114.829 115.700 -0.242 0.000 2.446 1841 S HA -0.011 4.457 4.470 -0.002 0.000 0.225 1841 S C 1.964 176.382 174.600 -0.303 0.000 1.016 1841 S CA 0.123 58.141 58.200 -0.304 0.000 0.943 1841 S CB 0.258 63.133 63.200 -0.542 0.000 0.786 1841 S HN 0.006 nan 8.310 nan 0.000 0.508 1842 V N 1.669 121.449 119.914 -0.224 0.000 2.446 1842 V HA 0.061 4.180 4.120 -0.002 0.000 0.244 1842 V C 2.704 178.798 176.094 -0.000 0.000 1.039 1842 V CA 1.339 63.527 62.300 -0.186 0.000 1.045 1842 V CB -1.127 30.636 31.823 -0.100 0.000 0.681 1842 V HN 0.494 nan 8.190 nan 0.000 0.459 1843 A N 0.332 123.219 122.820 0.111 0.000 1.917 1843 A HA -0.174 4.144 4.320 -0.002 0.000 0.219 1843 A C 2.124 179.800 177.584 0.154 0.000 1.182 1843 A CA 1.976 54.102 52.037 0.149 0.000 0.633 1843 A CB -0.536 18.619 19.000 0.258 0.000 0.819 1843 A HN 0.540 nan 8.150 nan 0.000 0.448 1844 L N -3.981 117.325 121.223 0.139 0.000 2.509 1844 L HA 0.133 4.472 4.340 -0.002 0.000 0.222 1844 L C 0.645 177.689 176.870 0.291 0.000 1.123 1844 L CA -0.097 54.892 54.840 0.249 0.000 0.856 1844 L CB -0.262 41.817 42.059 0.032 0.000 0.985 1844 L HN 0.437 nan 8.230 nan 0.000 0.456 1845 Y N 2.692 122.977 120.300 -0.025 0.000 2.980 1845 Y HA -0.318 4.231 4.550 -0.002 0.000 0.199 1845 Y C 0.209 176.060 175.900 -0.081 0.000 1.319 1845 Y CA 0.479 58.510 58.100 -0.115 0.000 0.877 1845 Y CB -1.075 37.294 38.460 -0.152 0.000 1.259 1845 Y HN 0.481 nan 8.280 nan 0.000 0.437 1846 Q N 0.585 120.303 119.800 -0.137 0.000 2.327 1846 Q HA 0.431 4.769 4.340 -0.002 0.000 0.265 1846 Q C -0.803 175.119 176.000 -0.131 0.000 0.993 1846 Q CA -0.869 54.875 55.803 -0.099 0.000 0.885 1846 Q CB 0.898 29.641 28.738 0.009 0.000 1.379 1846 Q HN 0.327 nan 8.270 nan 0.000 0.408 1847 C N 2.516 121.756 119.300 -0.101 0.000 2.517 1847 C HA 0.067 4.526 4.460 -0.002 0.000 0.403 1847 C C 0.069 175.120 174.990 0.101 0.000 1.467 1847 C CA 0.753 59.782 59.018 0.019 0.000 1.542 1847 C CB -0.375 27.420 27.740 0.091 0.000 2.482 1847 C HN 0.835 nan 8.230 nan 0.000 0.610 1848 Q N 3.317 123.221 119.800 0.173 0.000 2.271 1848 Q HA 0.403 4.741 4.340 -0.002 0.000 0.258 1848 Q C -0.128 176.155 176.000 0.472 0.000 0.936 1848 Q CA -0.175 55.797 55.803 0.281 0.000 0.909 1848 Q CB 1.128 30.013 28.738 0.244 0.000 1.253 1848 Q HN 0.794 nan 8.270 nan 0.000 0.440 1849 E N 2.599 122.978 120.200 0.300 0.000 2.436 1849 E HA -0.060 4.288 4.350 -0.002 0.000 0.262 1849 E C -0.064 176.683 176.600 0.245 0.000 1.063 1849 E CA 0.296 56.821 56.400 0.208 0.000 0.944 1849 E CB 0.233 30.000 29.700 0.112 0.000 0.950 1849 E HN 0.638 nan 8.360 nan 0.000 0.444 1850 L N 0.704 121.960 121.223 0.055 0.000 2.599 1850 L HA -0.009 4.330 4.340 -0.002 0.000 0.230 1850 L C 1.379 178.257 176.870 0.013 0.000 1.141 1850 L CA 0.227 55.032 54.840 -0.058 0.000 0.877 1850 L CB -0.380 41.528 42.059 -0.253 0.000 1.009 1850 L HN 0.510 nan 8.230 nan 0.000 0.447 1851 D N 1.047 121.460 120.400 0.022 0.000 2.156 1851 D HA -0.237 4.402 4.640 -0.002 0.000 0.190 1851 D C 2.202 178.465 176.300 -0.062 0.000 0.998 1851 D CA 2.462 56.448 54.000 -0.024 0.000 0.842 1851 D CB 0.015 40.802 40.800 -0.022 0.000 0.974 1851 D HN 0.312 nan 8.370 nan 0.000 0.447 1852 T N -2.360 112.108 114.554 -0.143 0.000 2.867 1852 T HA -0.169 4.180 4.350 -0.002 0.000 0.268 1852 T C 2.026 176.564 174.700 -0.271 0.000 1.057 1852 T CA 1.157 63.095 62.100 -0.271 0.000 1.136 1852 T CB -0.894 67.705 68.868 -0.449 0.000 0.874 1852 T HN 0.282 nan 8.240 nan 0.000 0.466 1853 Y N 1.034 121.341 120.300 0.010 0.000 2.516 1853 Y HA 0.409 4.958 4.550 -0.002 0.000 0.291 1853 Y C 1.277 177.140 175.900 -0.061 0.000 1.131 1853 Y CA -0.788 57.317 58.100 0.007 0.000 1.281 1853 Y CB -0.492 38.018 38.460 0.084 0.000 1.013 1853 Y HN 0.157 nan 8.280 nan 0.000 0.554 1854 L N 1.415 122.652 121.223 0.022 0.000 2.573 1854 L HA -0.103 4.236 4.340 -0.002 0.000 0.290 1854 L C -0.247 176.599 176.870 -0.041 0.000 1.247 1854 L CA 0.554 55.370 54.840 -0.041 0.000 0.876 1854 L CB 0.351 42.375 42.059 -0.058 0.000 1.123 1854 L HN 0.146 nan 8.230 nan 0.000 0.505 1855 I N 5.555 126.083 120.570 -0.070 0.000 2.321 1855 I HA 0.263 4.432 4.170 -0.002 0.000 0.291 1855 I C -1.962 174.117 176.117 -0.063 0.000 0.998 1855 I CA -2.109 59.136 61.300 -0.091 0.000 1.227 1855 I CB 1.277 39.177 38.000 -0.166 0.000 1.368 1855 I HN 0.391 nan 8.210 nan 0.000 0.466 1856 P HA -0.037 nan 4.420 nan 0.000 0.263 1856 P C -0.893 176.470 177.300 0.105 0.000 1.175 1856 P CA 0.146 63.284 63.100 0.064 0.000 0.761 1856 P CB 0.391 32.176 31.700 0.141 0.000 0.794 1857 Q N 1.873 121.715 119.800 0.070 0.000 2.348 1857 Q HA 0.506 4.845 4.340 -0.002 0.000 0.271 1857 Q C -0.114 175.920 176.000 0.057 0.000 1.067 1857 Q CA -0.733 55.105 55.803 0.058 0.000 0.839 1857 Q CB 1.882 30.615 28.738 -0.009 0.000 1.354 1857 Q HN 0.413 nan 8.270 nan 0.000 0.447 1858 I N 3.171 123.769 120.570 0.047 0.000 2.315 1858 I HA 0.281 4.450 4.170 -0.002 0.000 0.291 1858 I C -1.914 174.196 176.117 -0.011 0.000 1.006 1858 I CA -1.724 59.576 61.300 -0.000 0.000 1.265 1858 I CB 1.131 39.117 38.000 -0.023 0.000 1.387 1858 I HN 0.274 nan 8.210 nan 0.000 0.475 1859 P HA 0.000 nan 4.420 nan 0.000 0.216 1859 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 1859 P CB 0.000 31.686 31.700 -0.023 0.000 0.726