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 1t2u_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 FVQPDAWTXX XXFHAIGQMC 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 0.000 176.350 176.300 0.083 0.000 0.893 1649 R CA 0.000 56.138 56.100 0.063 0.000 0.921 1649 R CB 0.000 30.329 30.300 0.049 0.000 0.687 1650 M N 2.120 121.762 119.600 0.071 0.000 2.209 1650 M HA 0.580 5.061 4.480 0.000 0.000 0.355 1650 M C -0.448 175.899 176.300 0.080 0.000 1.171 1650 M CA -0.436 54.916 55.300 0.087 0.000 1.069 1650 M CB 1.703 34.304 32.600 0.002 0.000 1.622 1650 M HN 0.778 nan 8.290 nan 0.000 0.459 1651 S N 5.803 121.585 115.700 0.137 0.000 2.594 1651 S HA 0.638 5.108 4.470 0.000 0.000 0.296 1651 S C -1.001 173.701 174.600 0.170 0.000 1.124 1651 S CA -0.854 57.420 58.200 0.123 0.000 1.011 1651 S CB 1.192 64.460 63.200 0.113 0.000 1.016 1651 S HN 0.812 nan 8.310 nan 0.000 0.485 1652 M N 4.130 123.816 119.600 0.142 0.000 2.436 1652 M HA 0.605 5.085 4.480 0.000 0.000 0.331 1652 M C -1.101 175.298 176.300 0.165 0.000 1.135 1652 M CA -0.753 54.654 55.300 0.179 0.000 0.987 1652 M CB 1.965 34.650 32.600 0.142 0.000 1.687 1652 M HN 0.558 nan 8.290 nan 0.000 0.445 1653 V N 2.996 123.019 119.914 0.182 0.000 3.078 1653 V HA 0.693 4.814 4.120 0.000 0.000 0.311 1653 V C -1.310 174.882 176.094 0.164 0.000 1.138 1653 V CA -0.601 61.800 62.300 0.169 0.000 1.007 1653 V CB 3.001 34.921 31.823 0.161 0.000 1.045 1653 V HN 0.640 nan 8.190 nan 0.000 0.432 1654 V N 2.882 122.897 119.914 0.169 0.000 2.914 1654 V HA 0.874 4.994 4.120 0.000 0.000 0.314 1654 V C -0.501 175.673 176.094 0.134 0.000 1.084 1654 V CA -0.083 62.309 62.300 0.153 0.000 0.963 1654 V CB 2.416 34.348 31.823 0.182 0.000 1.025 1654 V HN 0.976 nan 8.190 nan 0.000 0.432 1655 S N 2.290 118.044 115.700 0.090 0.000 2.543 1655 S HA 0.616 5.086 4.470 0.000 0.000 0.271 1655 S C 0.327 174.933 174.600 0.011 0.000 1.148 1655 S CA 0.539 58.776 58.200 0.062 0.000 0.914 1655 S CB 1.412 64.652 63.200 0.067 0.000 1.096 1655 S HN 2.378 nan 8.310 nan 0.000 0.471 1656 G N 2.643 111.443 108.800 -0.000 0.000 2.168 1656 G HA2 -0.196 3.765 3.960 0.000 0.000 0.257 1656 G HA3 -0.196 3.765 3.960 0.000 0.000 0.257 1656 G C -0.125 174.729 174.900 -0.078 0.000 0.997 1656 G CA 0.811 45.889 45.100 -0.037 0.000 0.708 1656 G HN 0.916 nan 8.290 nan 0.000 0.520 1657 L N 0.711 121.892 121.223 -0.071 0.000 2.344 1657 L HA 0.682 5.022 4.340 0.000 0.000 0.272 1657 L C 1.283 178.106 176.870 -0.078 0.000 1.035 1657 L CA -0.567 54.188 54.840 -0.143 0.000 0.807 1657 L CB 1.294 43.245 42.059 -0.179 0.000 1.237 1657 L HN 0.289 nan 8.230 nan 0.000 0.442 1658 T N -2.352 112.138 114.554 -0.107 0.000 2.828 1658 T HA 0.223 4.573 4.350 0.000 0.000 0.290 1658 T C -1.763 172.939 174.700 0.003 0.000 1.019 1658 T CA -1.600 60.469 62.100 -0.052 0.000 1.031 1658 T CB 1.015 69.851 68.868 -0.053 0.000 1.001 1658 T HN 0.389 nan 8.240 nan 0.000 0.531 1659 P HA -0.277 nan 4.420 nan 0.000 0.218 1659 P C 1.593 178.947 177.300 0.090 0.000 1.165 1659 P CA 1.717 64.825 63.100 0.012 0.000 0.922 1659 P CB 0.016 31.702 31.700 -0.024 0.000 0.794 1660 E N 0.418 120.650 120.200 0.053 0.000 2.106 1660 E HA -0.187 4.163 4.350 0.000 0.000 0.192 1660 E C 1.987 178.642 176.600 0.091 0.000 0.984 1660 E CA 1.150 57.593 56.400 0.071 0.000 0.806 1660 E CB -1.073 28.656 29.700 0.047 0.000 0.750 1660 E HN 0.393 nan 8.360 nan 0.000 0.458 1661 E N 0.245 120.462 120.200 0.028 0.000 2.085 1661 E HA -0.151 4.199 4.350 0.000 0.000 0.194 1661 E C 1.830 178.471 176.600 0.068 0.000 0.994 1661 E CA 1.117 57.480 56.400 -0.061 0.000 0.801 1661 E CB -0.323 29.127 29.700 -0.417 0.000 0.743 1661 E HN 0.240 nan 8.360 nan 0.000 0.453 1662 F N 0.920 120.850 119.950 -0.033 0.000 2.126 1662 F HA -0.272 4.255 4.527 0.000 0.000 0.299 1662 F C 2.102 177.964 175.800 0.104 0.000 1.096 1662 F CA 1.233 59.255 58.000 0.036 0.000 1.255 1662 F CB 0.022 39.024 39.000 0.005 0.000 0.997 1662 F HN 0.003 nan 8.300 nan 0.000 0.479 1663 M N 0.002 119.778 119.600 0.293 0.000 2.149 1663 M HA -0.240 4.240 4.480 0.000 0.000 0.261 1663 M C 2.334 178.731 176.300 0.162 0.000 1.064 1663 M CA 1.434 56.863 55.300 0.215 0.000 1.102 1663 M CB -1.605 31.091 32.600 0.160 0.000 1.369 1663 M HN 0.278 nan 8.290 nan 0.000 0.408 1664 L N -0.673 120.634 121.223 0.140 0.000 2.017 1664 L HA -0.182 4.158 4.340 0.000 0.000 0.208 1664 L C 2.547 179.462 176.870 0.075 0.000 1.073 1664 L CA 1.120 56.028 54.840 0.112 0.000 0.745 1664 L CB -0.716 41.435 42.059 0.154 0.000 0.894 1664 L HN 0.114 nan 8.230 nan 0.000 0.432 1665 V N -0.777 119.175 119.914 0.062 0.000 2.287 1665 V HA -0.364 3.756 4.120 0.000 0.000 0.248 1665 V C 2.229 178.326 176.094 0.004 0.000 1.053 1665 V CA 2.044 64.346 62.300 0.004 0.000 1.027 1665 V CB -0.802 30.968 31.823 -0.089 0.000 0.646 1665 V HN 0.403 nan 8.190 nan 0.000 0.447 1666 Y N 1.174 121.348 120.300 -0.211 0.000 2.181 1666 Y HA -0.282 4.269 4.550 0.000 0.000 0.288 1666 Y C 2.675 178.546 175.900 -0.048 0.000 1.146 1666 Y CA 2.402 60.414 58.100 -0.146 0.000 1.164 1666 Y CB -0.211 38.187 38.460 -0.102 0.000 0.982 1666 Y HN 0.183 nan 8.280 nan 0.000 0.515 1667 K N -0.398 120.068 120.400 0.109 0.000 2.009 1667 K HA -0.283 4.037 4.320 0.000 0.000 0.210 1667 K C 2.182 178.754 176.600 -0.046 0.000 1.049 1667 K CA 1.971 58.274 56.287 0.026 0.000 0.929 1667 K CB -0.837 31.710 32.500 0.078 0.000 0.714 1667 K HN 0.377 nan 8.250 nan 0.000 0.440 1668 F N 1.390 121.249 119.950 -0.152 0.000 2.154 1668 F HA -0.211 4.317 4.527 0.001 0.000 0.301 1668 F C 1.940 177.651 175.800 -0.149 0.000 1.087 1668 F CA 1.691 59.596 58.000 -0.159 0.000 1.274 1668 F CB -0.468 38.361 39.000 -0.286 0.000 1.009 1668 F HN 0.156 nan 8.300 nan 0.000 0.485 1669 A N 0.486 123.130 122.820 -0.295 0.000 1.930 1669 A HA -0.076 4.244 4.320 0.000 0.000 0.217 1669 A C 2.388 179.734 177.584 -0.396 0.000 1.175 1669 A CA 2.137 53.936 52.037 -0.398 0.000 0.627 1669 A CB -1.242 17.585 19.000 -0.289 0.000 0.815 1669 A HN 0.464 nan 8.150 nan 0.000 0.443 1670 R N -0.914 119.322 120.500 -0.441 0.000 2.075 1670 R HA 0.055 4.395 4.340 0.000 0.000 0.226 1670 R C 2.507 178.670 176.300 -0.227 0.000 1.114 1670 R CA 2.293 58.169 56.100 -0.374 0.000 0.972 1670 R CB -1.635 28.403 30.300 -0.436 0.000 0.869 1670 R HN 0.714 nan 8.270 nan 0.000 0.437 1671 K N 0.596 120.812 120.400 -0.306 0.000 2.147 1671 K HA -0.116 4.204 4.320 0.000 0.000 0.205 1671 K C 1.612 177.814 176.600 -0.663 0.000 1.049 1671 K CA 1.552 57.581 56.287 -0.431 0.000 0.936 1671 K CB -0.535 31.660 32.500 -0.509 0.000 0.722 1671 K HN 0.827 nan 8.250 nan 0.000 0.446 1672 H N -1.099 117.720 119.070 -0.418 0.000 2.528 1672 H HA 0.140 4.696 4.556 0.000 0.000 0.282 1672 H C -0.503 174.599 175.328 -0.375 0.000 1.097 1672 H CA -0.167 55.571 56.048 -0.517 0.000 1.121 1672 H CB 0.372 29.723 29.762 -0.685 0.000 1.590 1672 H HN 0.668 nan 8.280 nan 0.000 0.553 1673 H N -0.705 118.241 119.070 -0.207 0.000 2.741 1673 H HA -0.150 4.407 4.556 0.000 0.000 0.305 1673 H C 0.067 175.311 175.328 -0.139 0.000 1.169 1673 H CA 0.441 56.396 56.048 -0.154 0.000 1.144 1673 H CB -2.742 26.957 29.762 -0.105 0.000 1.397 1673 H HN 0.434 nan 8.280 nan 0.000 0.409 1674 I N 0.593 121.115 120.570 -0.081 0.000 2.359 1674 I HA 0.147 4.317 4.170 0.000 0.000 0.294 1674 I C 0.843 176.914 176.117 -0.078 0.000 0.987 1674 I CA -0.409 60.830 61.300 -0.102 0.000 1.225 1674 I CB 1.560 39.435 38.000 -0.209 0.000 1.366 1674 I HN 0.013 nan 8.210 nan 0.000 0.466 1675 T N 6.764 121.306 114.554 -0.020 0.000 2.884 1675 T HA 0.326 4.676 4.350 0.000 0.000 0.298 1675 T C -0.377 174.342 174.700 0.033 0.000 0.998 1675 T CA -0.062 62.045 62.100 0.011 0.000 1.124 1675 T CB 0.641 69.533 68.868 0.040 0.000 0.931 1675 T HN 0.176 nan 8.240 nan 0.000 0.531 1676 L N 3.269 124.526 121.223 0.057 0.000 2.342 1676 L HA 0.845 5.185 4.340 0.000 0.000 0.271 1676 L C -0.065 176.896 176.870 0.152 0.000 1.008 1676 L CA -0.022 54.876 54.840 0.097 0.000 0.818 1676 L CB 2.314 44.421 42.059 0.080 0.000 1.296 1676 L HN 0.688 nan 8.230 nan 0.000 0.427 1677 T N 1.491 116.150 114.554 0.175 0.000 2.769 1677 T HA 0.401 4.751 4.350 0.000 0.000 0.306 1677 T C 0.024 174.841 174.700 0.196 0.000 1.400 1677 T CA -0.465 61.738 62.100 0.172 0.000 1.007 1677 T CB 1.233 70.181 68.868 0.133 0.000 1.392 1677 T HN 0.677 nan 8.240 nan 0.000 0.500 1678 N N 0.220 119.016 118.700 0.159 0.000 2.428 1678 N HA 0.274 5.014 4.740 0.000 0.000 0.181 1678 N C 0.117 175.706 175.510 0.132 0.000 1.028 1678 N CA 0.620 53.756 53.050 0.144 0.000 0.877 1678 N CB 0.067 38.613 38.487 0.098 0.000 1.064 1678 N HN 0.482 nan 8.380 nan 0.000 0.434 1679 L N 1.065 122.361 121.223 0.122 0.000 2.331 1679 L HA 0.512 4.852 4.340 0.000 0.000 0.275 1679 L C 0.085 177.050 176.870 0.158 0.000 1.022 1679 L CA -0.690 54.228 54.840 0.130 0.000 0.812 1679 L CB 2.339 44.461 42.059 0.104 0.000 1.257 1679 L HN -0.049 nan 8.230 nan 0.000 0.435 1680 I N 1.793 122.483 120.570 0.201 0.000 2.474 1680 I HA 0.284 4.454 4.170 0.000 0.000 0.287 1680 I C 0.325 176.649 176.117 0.344 0.000 1.048 1680 I CA 0.342 61.788 61.300 0.243 0.000 1.383 1680 I CB 1.342 39.477 38.000 0.225 0.000 1.412 1680 I HN 0.893 nan 8.210 nan 0.000 0.531 1681 T N 1.718 116.460 114.554 0.314 0.000 2.742 1681 T HA 0.366 4.717 4.350 0.000 0.000 0.282 1681 T C 0.603 175.536 174.700 0.389 0.000 1.025 1681 T CA -0.627 61.669 62.100 0.328 0.000 1.020 1681 T CB 1.304 70.250 68.868 0.131 0.000 1.317 1681 T HN 0.542 nan 8.240 nan 0.000 0.538 1682 E N 0.447 120.866 120.200 0.364 0.000 2.204 1682 E HA -0.056 4.294 4.350 0.000 0.000 0.195 1682 E C 1.603 178.299 176.600 0.160 0.000 0.990 1682 E CA 1.088 57.654 56.400 0.277 0.000 0.821 1682 E CB -0.506 29.339 29.700 0.241 0.000 0.750 1682 E HN 0.731 nan 8.360 nan 0.000 0.477 1683 E N 0.531 120.812 120.200 0.135 0.000 2.265 1683 E HA -0.022 4.328 4.350 0.000 0.000 0.196 1683 E C 0.077 176.748 176.600 0.118 0.000 0.996 1683 E CA 0.842 57.306 56.400 0.107 0.000 0.832 1683 E CB -0.248 29.504 29.700 0.088 0.000 0.756 1683 E HN 0.107 nan 8.360 nan 0.000 0.491 1684 T N 0.287 114.924 114.554 0.138 0.000 2.902 1684 T HA 0.049 4.399 4.350 0.000 0.000 0.301 1684 T C 1.324 176.106 174.700 0.137 0.000 1.012 1684 T CA 0.732 62.919 62.100 0.146 0.000 1.151 1684 T CB 1.106 70.065 68.868 0.152 0.000 0.946 1684 T HN 0.333 nan 8.240 nan 0.000 0.542 1685 T N 0.251 114.923 114.554 0.197 0.000 3.042 1685 T HA 0.128 4.478 4.350 0.000 0.000 0.245 1685 T C 0.341 175.142 174.700 0.169 0.000 1.029 1685 T CA 0.170 62.398 62.100 0.212 0.000 1.120 1685 T CB -0.003 69.074 68.868 0.348 0.000 0.917 1685 T HN 0.581 nan 8.240 nan 0.000 0.467 1686 H N -0.051 119.110 119.070 0.152 0.000 2.538 1686 H HA 0.726 5.282 4.556 0.000 0.000 0.353 1686 H C -1.255 174.154 175.328 0.135 0.000 1.109 1686 H CA -0.797 55.350 56.048 0.165 0.000 1.192 1686 H CB 2.108 31.989 29.762 0.198 0.000 1.555 1686 H HN 0.033 nan 8.280 nan 0.000 0.518 1687 V N 4.083 124.112 119.914 0.190 0.000 2.349 1687 V HA 0.172 4.292 4.120 0.000 0.000 0.284 1687 V C -0.390 175.792 176.094 0.147 0.000 1.014 1687 V CA -0.787 61.598 62.300 0.142 0.000 0.826 1687 V CB 1.395 33.255 31.823 0.062 0.000 1.009 1687 V HN 0.529 nan 8.190 nan 0.000 0.431 1688 V N 6.520 126.539 119.914 0.176 0.000 2.405 1688 V HA 0.329 4.449 4.120 0.000 0.000 0.264 1688 V C 0.346 176.503 176.094 0.106 0.000 1.048 1688 V CA -0.027 62.372 62.300 0.164 0.000 0.966 1688 V CB 0.921 32.860 31.823 0.193 0.000 1.015 1688 V HN 0.686 nan 8.190 nan 0.000 0.477 1689 M N 4.678 124.321 119.600 0.073 0.000 2.363 1689 M HA 0.475 4.956 4.480 0.000 0.000 0.343 1689 M C -0.021 176.277 176.300 -0.004 0.000 1.165 1689 M CA -1.089 54.234 55.300 0.038 0.000 1.046 1689 M CB 1.349 33.981 32.600 0.053 0.000 1.648 1689 M HN 0.339 nan 8.290 nan 0.000 0.452 1690 K N 2.696 123.065 120.400 -0.052 0.000 2.350 1690 K HA 0.389 4.709 4.320 0.000 0.000 0.279 1690 K C -0.162 176.400 176.600 -0.064 0.000 1.027 1690 K CA 0.299 56.522 56.287 -0.107 0.000 0.969 1690 K CB 0.465 32.876 32.500 -0.149 0.000 0.954 1690 K HN 0.948 nan 8.250 nan 0.000 0.474 1691 T N -0.923 113.591 114.554 -0.068 0.000 2.787 1691 T HA 0.373 4.723 4.350 0.000 0.000 0.297 1691 T C -0.684 174.091 174.700 0.126 0.000 1.221 1691 T CA -1.091 61.041 62.100 0.055 0.000 1.006 1691 T CB 1.361 70.330 68.868 0.168 0.000 1.328 1691 T HN 0.459 nan 8.240 nan 0.000 0.509 1692 D N -0.032 120.501 120.400 0.222 0.000 2.348 1692 D HA 0.482 5.123 4.640 0.000 0.000 0.249 1692 D C 1.680 178.283 176.300 0.504 0.000 1.110 1692 D CA -0.325 53.850 54.000 0.292 0.000 0.967 1692 D CB 0.816 41.722 40.800 0.177 0.000 1.139 1692 D HN 0.783 nan 8.370 nan 0.000 0.466 1693 A N 0.806 123.891 122.820 0.441 0.000 2.117 1693 A HA -0.162 4.159 4.320 0.000 0.000 0.224 1693 A C 1.735 179.377 177.584 0.097 0.000 1.167 1693 A CA 2.592 54.773 52.037 0.241 0.000 0.664 1693 A CB -1.377 17.638 19.000 0.026 0.000 0.811 1693 A HN 0.831 nan 8.150 nan 0.000 0.470 1694 E N -1.703 118.567 120.200 0.116 0.000 2.511 1694 E HA 0.498 4.848 4.350 0.000 0.000 0.214 1694 E C 0.395 177.061 176.600 0.110 0.000 1.062 1694 E CA -0.313 56.054 56.400 -0.055 0.000 1.213 1694 E CB -1.631 28.040 29.700 -0.049 0.000 1.214 1694 E HN 0.790 nan 8.360 nan 0.000 0.441 1695 F N -1.464 118.591 119.950 0.175 0.000 3.100 1695 F HA -0.229 4.298 4.527 0.001 0.000 0.283 1695 F C 0.126 175.983 175.800 0.095 0.000 0.900 1695 F CA -0.228 57.870 58.000 0.163 0.000 1.010 1695 F CB -1.707 37.375 39.000 0.137 0.000 1.029 1695 F HN 0.249 nan 8.300 nan 0.000 0.637 1696 V N 0.451 120.521 119.914 0.261 0.000 2.394 1696 V HA 0.416 4.536 4.120 0.000 0.000 0.282 1696 V C 0.619 176.767 176.094 0.090 0.000 1.031 1696 V CA -0.611 61.773 62.300 0.140 0.000 0.881 1696 V CB 1.417 33.302 31.823 0.103 0.000 0.982 1696 V HN 0.447 nan 8.190 nan 0.000 0.451 1697 C N 2.923 122.235 119.300 0.019 0.000 2.710 1697 C HA 0.785 5.245 4.460 0.000 0.000 0.367 1697 C C -0.091 174.801 174.990 -0.163 0.000 1.315 1697 C CA -0.903 58.081 59.018 -0.057 0.000 1.764 1697 C CB 1.449 29.156 27.740 -0.055 0.000 2.182 1697 C HN 0.844 nan 8.230 nan 0.000 0.491 1698 E N 0.155 120.239 120.200 -0.193 0.000 2.283 1698 E HA 0.377 4.728 4.350 0.000 0.000 0.267 1698 E C -0.789 175.526 176.600 -0.475 0.000 1.045 1698 E CA -0.399 55.859 56.400 -0.238 0.000 0.884 1698 E CB 0.809 30.433 29.700 -0.127 0.000 1.106 1698 E HN 0.638 nan 8.360 nan 0.000 0.408 1699 R N 0.606 120.788 120.500 -0.529 0.000 2.593 1699 R HA 0.157 4.497 4.340 0.000 0.000 0.282 1699 R C 0.307 176.381 176.300 -0.378 0.000 1.300 1699 R CA -0.351 55.221 56.100 -0.881 0.000 1.221 1699 R CB -0.402 29.481 30.300 -0.694 0.000 1.157 1699 R HN 0.450 nan 8.270 nan 0.000 0.555 1700 T N -0.908 113.500 114.554 -0.243 0.000 2.770 1700 T HA 0.095 4.445 4.350 0.000 0.000 0.281 1700 T C 1.059 175.844 174.700 0.141 0.000 0.981 1700 T CA -0.904 61.204 62.100 0.013 0.000 0.955 1700 T CB 0.733 69.622 68.868 0.034 0.000 1.060 1700 T HN 0.411 nan 8.240 nan 0.000 0.531 1701 L N 0.367 121.745 121.223 0.258 0.000 2.141 1701 L HA 0.141 4.481 4.340 0.000 0.000 0.209 1701 L C 2.394 179.412 176.870 0.248 0.000 1.094 1701 L CA 1.637 56.697 54.840 0.366 0.000 0.763 1701 L CB -0.924 41.285 42.059 0.251 0.000 0.908 1701 L HN 0.716 nan 8.230 nan 0.000 0.437 1702 K N -1.669 118.824 120.400 0.156 0.000 2.155 1702 K HA -0.182 4.138 4.320 0.000 0.000 0.203 1702 K C 2.016 178.649 176.600 0.056 0.000 1.052 1702 K CA 1.473 57.822 56.287 0.104 0.000 0.948 1702 K CB -0.519 32.044 32.500 0.105 0.000 0.728 1702 K HN 0.344 nan 8.250 nan 0.000 0.448 1703 Y N 1.139 121.364 120.300 -0.124 0.000 2.040 1703 Y HA -0.332 4.218 4.550 0.000 0.000 0.275 1703 Y C 1.754 177.492 175.900 -0.270 0.000 1.171 1703 Y CA 1.811 59.753 58.100 -0.263 0.000 1.123 1703 Y CB -0.445 37.751 38.460 -0.440 0.000 0.963 1703 Y HN -0.065 nan 8.280 nan 0.000 0.493 1704 F N -0.429 119.532 119.950 0.018 0.000 2.186 1704 F HA -0.186 4.341 4.527 0.000 0.000 0.299 1704 F C 2.227 177.888 175.800 -0.233 0.000 1.090 1704 F CA 1.181 59.096 58.000 -0.141 0.000 1.307 1704 F CB -0.560 38.427 39.000 -0.021 0.000 1.019 1704 F HN 0.043 nan 8.300 nan 0.000 0.489 1705 L N -0.437 120.779 121.223 -0.012 0.000 2.156 1705 L HA -0.036 4.305 4.340 0.000 0.000 0.208 1705 L C 2.776 179.485 176.870 -0.267 0.000 1.095 1705 L CA 1.032 55.734 54.840 -0.229 0.000 0.770 1705 L CB -1.268 40.626 42.059 -0.276 0.000 0.914 1705 L HN 0.232 nan 8.230 nan 0.000 0.439 1706 G N 0.648 109.331 108.800 -0.196 0.000 2.459 1706 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 1706 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 1706 G C 1.570 176.288 174.900 -0.305 0.000 1.183 1706 G CA 0.844 45.817 45.100 -0.211 0.000 0.776 1706 G HN 0.279 nan 8.290 nan 0.000 0.552 1707 I N 1.384 121.727 120.570 -0.378 0.000 2.394 1707 I HA -0.093 4.077 4.170 0.000 0.000 0.251 1707 I C 3.201 179.050 176.117 -0.446 0.000 1.136 1707 I CA 0.835 61.864 61.300 -0.452 0.000 1.425 1707 I CB -0.074 37.627 38.000 -0.498 0.000 1.079 1707 I HN 0.237 nan 8.210 nan 0.000 0.425 1708 A N 0.525 123.145 122.820 -0.333 0.000 1.972 1708 A HA -0.088 4.233 4.320 0.000 0.000 0.219 1708 A C 2.328 179.730 177.584 -0.303 0.000 1.169 1708 A CA 1.750 53.611 52.037 -0.295 0.000 0.635 1708 A CB -1.138 17.703 19.000 -0.266 0.000 0.810 1708 A HN 0.459 nan 8.150 nan 0.000 0.446 1709 G N -1.758 106.855 108.800 -0.311 0.000 2.880 1709 G HA2 0.350 4.311 3.960 0.000 0.000 0.209 1709 G HA3 0.350 4.311 3.960 0.000 0.000 0.209 1709 G C 1.119 175.861 174.900 -0.264 0.000 1.157 1709 G CA 0.528 45.483 45.100 -0.242 0.000 0.779 1709 G HN 1.603 nan 8.290 nan 0.000 0.539 1710 G N 0.025 108.608 108.800 -0.361 0.000 2.246 1710 G HA2 -0.278 3.682 3.960 0.000 0.000 0.273 1710 G HA3 -0.278 3.682 3.960 0.000 0.000 0.273 1710 G C 0.542 175.185 174.900 -0.429 0.000 1.055 1710 G CA 0.873 45.716 45.100 -0.429 0.000 0.851 1710 G HN 0.617 nan 8.290 nan 0.000 0.500 1711 K N -1.580 118.592 120.400 -0.380 0.000 2.952 1711 K HA 0.521 4.842 4.320 0.000 0.000 0.323 1711 K C 0.238 176.523 176.600 -0.526 0.000 1.003 1711 K CA -0.367 55.697 56.287 -0.373 0.000 1.156 1711 K CB 0.359 32.737 32.500 -0.203 0.000 1.339 1711 K HN 0.267 nan 8.250 nan 0.000 0.516 1712 W N 1.095 122.134 121.300 -0.434 0.000 2.295 1712 W HA 0.325 4.985 4.660 0.000 0.000 0.333 1712 W C -1.077 175.224 176.519 -0.364 0.000 0.990 1712 W CA -0.749 56.274 57.345 -0.537 0.000 1.453 1712 W CB 0.906 29.734 29.460 -1.054 0.000 1.263 1712 W HN -0.017 nan 8.180 nan 0.000 0.380 1713 V N 5.754 125.650 119.914 -0.030 0.000 2.353 1713 V HA 0.320 4.441 4.120 0.000 0.000 0.264 1713 V C -0.194 175.913 176.094 0.022 0.000 1.049 1713 V CA -0.629 61.652 62.300 -0.031 0.000 0.896 1713 V CB 0.694 32.432 31.823 -0.141 0.000 1.025 1713 V HN 0.219 nan 8.190 nan 0.000 0.475 1714 V N 4.435 124.357 119.914 0.013 0.000 2.841 1714 V HA 0.594 4.714 4.120 0.000 0.000 0.310 1714 V C 0.107 176.171 176.094 -0.051 0.000 1.090 1714 V CA -0.266 62.001 62.300 -0.055 0.000 0.930 1714 V CB 2.798 34.491 31.823 -0.218 0.000 1.014 1714 V HN 0.872 nan 8.190 nan 0.000 0.425 1715 S N 4.021 119.615 115.700 -0.177 0.000 2.580 1715 S HA 0.159 4.629 4.470 0.000 0.000 0.274 1715 S C 0.789 175.320 174.600 -0.114 0.000 1.329 1715 S CA 0.417 58.494 58.200 -0.205 0.000 1.036 1715 S CB 0.485 63.383 63.200 -0.504 0.000 0.919 1715 S HN 0.914 nan 8.310 nan 0.000 0.515 1716 Y N 4.099 124.241 120.300 -0.264 0.000 2.446 1716 Y HA -0.169 4.381 4.550 0.000 0.000 0.287 1716 Y C 1.143 176.847 175.900 -0.327 0.000 1.159 1716 Y CA 1.660 59.584 58.100 -0.293 0.000 1.297 1716 Y CB -0.368 37.900 38.460 -0.320 0.000 0.974 1716 Y HN 0.806 nan 8.280 nan 0.000 0.557 1717 F N -1.810 118.009 119.950 -0.219 0.000 2.269 1717 F HA -0.222 4.305 4.527 0.000 0.000 0.301 1717 F C 2.083 177.506 175.800 -0.628 0.000 1.082 1717 F CA 0.668 58.523 58.000 -0.242 0.000 1.360 1717 F CB -0.576 38.534 39.000 0.183 0.000 1.041 1717 F HN 0.277 nan 8.300 nan 0.000 0.512 1718 W N 1.003 121.775 121.300 -0.881 0.000 2.318 1718 W HA -0.237 4.423 4.660 0.000 0.000 0.313 1718 W C 2.104 177.925 176.519 -1.163 0.000 1.221 1718 W CA 1.740 58.219 57.345 -1.443 0.000 1.266 1718 W CB -0.963 27.988 29.460 -0.847 0.000 1.150 1718 W HN -0.202 nan 8.180 nan 0.000 0.496 1719 V N 0.973 120.172 119.914 -1.193 0.000 2.237 1719 V HA -0.365 3.755 4.120 0.000 0.000 0.245 1719 V C 2.659 178.110 176.094 -1.071 0.000 1.046 1719 V CA 3.282 64.656 62.300 -1.543 0.000 1.007 1719 V CB -1.674 29.471 31.823 -1.130 0.000 0.638 1719 V HN 0.435 nan 8.190 nan 0.000 0.445 1720 T N -2.651 111.401 114.554 -0.837 0.000 2.867 1720 T HA -0.247 4.103 4.350 0.000 0.000 0.268 1720 T C 1.819 176.330 174.700 -0.316 0.000 1.057 1720 T CA 1.470 63.277 62.100 -0.489 0.000 1.136 1720 T CB -0.292 68.365 68.868 -0.352 0.000 0.874 1720 T HN 0.300 nan 8.240 nan 0.000 0.466 1721 Q N 1.220 120.822 119.800 -0.330 0.000 2.079 1721 Q HA 0.114 4.454 4.340 0.000 0.000 0.200 1721 Q C 2.703 178.577 176.000 -0.210 0.000 0.974 1721 Q CA 1.492 57.191 55.803 -0.172 0.000 0.840 1721 Q CB -0.849 27.877 28.738 -0.020 0.000 0.898 1721 Q HN 0.584 nan 8.270 nan 0.000 0.430 1722 S N -0.077 115.367 115.700 -0.427 0.000 2.382 1722 S HA -0.093 4.377 4.470 0.000 0.000 0.228 1722 S C 1.849 176.367 174.600 -0.136 0.000 1.027 1722 S CA 0.973 58.977 58.200 -0.326 0.000 0.991 1722 S CB -0.230 62.591 63.200 -0.631 0.000 0.823 1722 S HN 0.339 nan 8.310 nan 0.000 0.469 1723 I N 1.112 121.573 120.570 -0.182 0.000 2.202 1723 I HA -0.193 3.977 4.170 0.000 0.000 0.242 1723 I C 2.540 178.628 176.117 -0.049 0.000 1.091 1723 I CA 1.177 62.438 61.300 -0.067 0.000 1.368 1723 I CB -0.219 37.723 38.000 -0.097 0.000 1.058 1723 I HN 0.219 nan 8.210 nan 0.000 0.410 1724 K N 0.972 121.329 120.400 -0.072 0.000 2.009 1724 K HA -0.226 4.094 4.320 0.000 0.000 0.210 1724 K C 1.815 178.407 176.600 -0.014 0.000 1.049 1724 K CA 1.768 58.035 56.287 -0.034 0.000 0.929 1724 K CB -0.024 32.459 32.500 -0.028 0.000 0.714 1724 K HN 0.265 nan 8.250 nan 0.000 0.440 1725 E N -0.785 119.407 120.200 -0.012 0.000 2.502 1725 E HA -0.039 4.312 4.350 0.000 0.000 0.194 1725 E C 0.085 176.694 176.600 0.015 0.000 1.062 1725 E CA 0.540 56.945 56.400 0.009 0.000 0.867 1725 E CB 0.232 29.948 29.700 0.027 0.000 0.888 1725 E HN 0.377 nan 8.360 nan 0.000 0.510 1726 R N 0.804 121.313 120.500 0.015 0.000 3.422 1726 R HA -0.180 4.160 4.340 0.000 0.000 0.267 1726 R C -0.258 176.079 176.300 0.062 0.000 1.074 1726 R CA 1.386 57.505 56.100 0.031 0.000 0.718 1726 R CB -2.822 27.483 30.300 0.008 0.000 1.157 1726 R HN -0.042 nan 8.270 nan 0.000 0.440 1727 K N -0.820 119.633 120.400 0.090 0.000 2.610 1727 K HA 0.399 4.720 4.320 0.000 0.000 0.278 1727 K C -0.556 176.053 176.600 0.016 0.000 0.964 1727 K CA -0.855 55.495 56.287 0.104 0.000 0.859 1727 K CB 1.322 33.859 32.500 0.061 0.000 1.434 1727 K HN 0.345 nan 8.250 nan 0.000 0.410 1728 M N 3.656 123.199 119.600 -0.094 0.000 2.429 1728 M HA 0.121 4.602 4.480 0.000 0.000 0.334 1728 M C 0.009 176.349 176.300 0.067 0.000 1.560 1728 M CA -0.262 54.915 55.300 -0.204 0.000 1.291 1728 M CB -0.290 32.087 32.600 -0.372 0.000 1.754 1728 M HN 0.407 nan 8.290 nan 0.000 0.456 1729 L N 3.555 124.871 121.223 0.154 0.000 2.474 1729 L HA 0.067 4.407 4.340 0.000 0.000 0.259 1729 L C 1.212 178.331 176.870 0.414 0.000 1.232 1729 L CA 0.070 55.098 54.840 0.312 0.000 0.821 1729 L CB 0.213 42.507 42.059 0.392 0.000 1.108 1729 L HN 0.578 nan 8.230 nan 0.000 0.495 1730 N N 0.703 119.576 118.700 0.288 0.000 2.452 1730 N HA -0.034 4.707 4.740 0.000 0.000 0.266 1730 N C 0.488 175.964 175.510 -0.056 0.000 1.175 1730 N CA 0.008 53.133 53.050 0.125 0.000 0.945 1730 N CB 1.178 39.735 38.487 0.116 0.000 1.063 1730 N HN 0.521 nan 8.380 nan 0.000 0.472 1731 E N 1.604 121.463 120.200 -0.569 0.000 2.209 1731 E HA -0.197 4.153 4.350 0.000 0.000 0.196 1731 E C 0.956 177.076 176.600 -0.800 0.000 0.993 1731 E CA 1.357 57.005 56.400 -1.253 0.000 0.819 1731 E CB -0.060 28.178 29.700 -2.438 0.000 0.745 1731 E HN 0.627 nan 8.360 nan 0.000 0.477 1732 H N 0.264 119.089 119.070 -0.408 0.000 2.352 1732 H HA -0.095 4.461 4.556 0.000 0.000 0.299 1732 H C 1.293 176.617 175.328 -0.006 0.000 1.097 1732 H CA 1.646 57.682 56.048 -0.020 0.000 1.311 1732 H CB 0.072 29.863 29.762 0.048 0.000 1.377 1732 H HN 0.129 nan 8.280 nan 0.000 0.504 1733 D N -0.617 119.807 120.400 0.039 0.000 2.317 1733 D HA -0.068 4.573 4.640 0.000 0.000 0.211 1733 D C 0.719 176.913 176.300 -0.178 0.000 0.966 1733 D CA 0.826 54.739 54.000 -0.145 0.000 0.876 1733 D CB 0.024 40.593 40.800 -0.384 0.000 0.927 1733 D HN 0.393 nan 8.370 nan 0.000 0.519 1734 F N 0.481 120.454 119.950 0.039 0.000 2.682 1734 F HA 0.163 4.690 4.527 0.000 0.000 0.308 1734 F C 1.020 176.629 175.800 -0.320 0.000 1.093 1734 F CA -0.558 57.391 58.000 -0.086 0.000 1.244 1734 F CB 0.530 39.440 39.000 -0.151 0.000 1.052 1734 F HN -0.263 nan 8.300 nan 0.000 0.573 1735 E N 1.940 122.180 120.200 0.067 0.000 2.415 1735 E HA 0.084 4.434 4.350 0.000 0.000 0.262 1735 E C 0.016 176.672 176.600 0.094 0.000 1.038 1735 E CA -0.328 56.114 56.400 0.071 0.000 0.921 1735 E CB 1.192 30.995 29.700 0.171 0.000 0.950 1735 E HN 0.054 nan 8.360 nan 0.000 0.438 1736 V N 3.400 123.342 119.914 0.046 0.000 2.479 1736 V HA 0.245 4.366 4.120 0.000 0.000 0.281 1736 V C 1.284 177.431 176.094 0.089 0.000 1.031 1736 V CA 0.807 63.164 62.300 0.096 0.000 1.038 1736 V CB 0.634 32.518 31.823 0.101 0.000 0.981 1736 V HN 0.877 nan 8.190 nan 0.000 0.478 1737 R N 4.098 124.693 120.500 0.158 0.000 2.073 1737 R HA 0.392 4.733 4.340 0.000 0.000 0.234 1737 R C 1.420 177.609 176.300 -0.184 0.000 1.134 1737 R CA 2.019 58.142 56.100 0.040 0.000 0.952 1737 R CB -1.136 29.221 30.300 0.094 0.000 0.850 1737 R HN 2.048 nan 8.270 nan 0.000 0.433 1738 G N -1.206 107.522 108.800 -0.120 0.000 2.393 1738 G HA2 0.394 4.354 3.960 0.000 0.000 0.264 1738 G HA3 0.394 4.354 3.960 0.000 0.000 0.264 1738 G C -2.008 172.967 174.900 0.126 0.000 1.221 1738 G CA 0.164 45.120 45.100 -0.240 0.000 0.912 1738 G HN 0.825 nan 8.290 nan 0.000 0.483 1739 D N -1.808 118.762 120.400 0.283 0.000 2.581 1739 D HA 0.464 5.104 4.640 0.000 0.000 0.232 1739 D C 1.367 177.705 176.300 0.064 0.000 1.143 1739 D CA -0.012 54.017 54.000 0.049 0.000 0.881 1739 D CB 1.748 42.449 40.800 -0.165 0.000 1.500 1739 D HN 1.145 nan 8.370 nan 0.000 0.458 1740 V N -1.024 118.889 119.914 -0.001 0.000 2.764 1740 V HA -0.196 3.924 4.120 0.000 0.000 0.261 1740 V C 1.136 177.243 176.094 0.022 0.000 1.108 1740 V CA 1.576 63.884 62.300 0.013 0.000 1.129 1740 V CB -0.915 30.904 31.823 -0.008 0.000 0.701 1740 V HN 0.533 nan 8.190 nan 0.000 0.495 1741 V N 0.068 119.993 119.914 0.018 0.000 3.307 1741 V HA 0.164 4.285 4.120 0.000 0.000 0.244 1741 V C 1.961 178.074 176.094 0.032 0.000 1.196 1741 V CA 1.177 63.496 62.300 0.031 0.000 1.132 1741 V CB -0.186 31.661 31.823 0.040 0.000 0.875 1741 V HN 0.560 nan 8.190 nan 0.000 0.468 1742 N N 0.448 119.157 118.700 0.015 0.000 2.254 1742 N HA 0.286 5.026 4.740 0.000 0.000 0.190 1742 N C 0.736 176.237 175.510 -0.014 0.000 1.107 1742 N CA 1.009 54.017 53.050 -0.070 0.000 0.869 1742 N CB 1.603 39.914 38.487 -0.294 0.000 0.983 1742 N HN 0.499 nan 8.380 nan 0.000 0.487 1743 G N -0.218 108.648 108.800 0.109 0.000 2.697 1743 G HA2 -0.053 3.907 3.960 0.000 0.000 0.684 1743 G HA3 -0.053 3.907 3.960 0.000 0.000 0.684 1743 G C 0.496 175.537 174.900 0.235 0.000 1.274 1743 G CA -0.232 44.962 45.100 0.157 0.000 0.806 1743 G HN 0.288 nan 8.290 nan 0.000 0.644 1744 R N 0.261 120.842 120.500 0.135 0.000 2.241 1744 R HA 0.118 4.458 4.340 0.000 0.000 0.224 1744 R C 1.017 177.364 176.300 0.078 0.000 1.101 1744 R CA 2.087 58.247 56.100 0.100 0.000 0.995 1744 R CB -0.186 30.152 30.300 0.063 0.000 0.870 1744 R HN 1.430 nan 8.270 nan 0.000 0.463 1745 N N -0.150 118.608 118.700 0.097 0.000 2.732 1745 N HA 0.021 4.761 4.740 0.000 0.000 0.247 1745 N C -0.389 175.174 175.510 0.089 0.000 1.305 1745 N CA -0.314 52.759 53.050 0.038 0.000 0.762 1745 N CB 0.421 38.918 38.487 0.018 0.000 1.361 1745 N HN 0.607 nan 8.380 nan 0.000 0.545 1746 H N 0.902 120.005 119.070 0.055 0.000 2.622 1746 H HA 0.182 4.738 4.556 0.000 0.000 0.269 1746 H C 0.419 175.772 175.328 0.042 0.000 0.977 1746 H CA 0.881 56.958 56.048 0.048 0.000 1.179 1746 H CB -0.049 29.748 29.762 0.057 0.000 1.458 1746 H HN 0.510 nan 8.280 nan 0.000 0.531 1747 Q N 1.296 120.974 119.800 -0.204 0.000 2.423 1747 Q HA -0.183 4.158 4.340 0.000 0.000 0.332 1747 Q C 1.532 177.477 176.000 -0.091 0.000 1.355 1747 Q CA 1.334 57.054 55.803 -0.137 0.000 0.947 1747 Q CB -2.933 25.780 28.738 -0.043 0.000 1.189 1747 Q HN 0.867 nan 8.270 nan 0.000 0.418 1748 G N 0.377 109.104 108.800 -0.122 0.000 2.480 1748 G HA2 -0.063 3.897 3.960 0.000 0.000 0.216 1748 G HA3 -0.063 3.897 3.960 0.000 0.000 0.216 1748 G C -0.113 174.719 174.900 -0.114 0.000 1.200 1748 G CA 1.119 46.247 45.100 0.047 0.000 0.782 1748 G HN 0.660 nan 8.290 nan 0.000 0.554 1749 P HA -0.044 nan 4.420 nan 0.000 0.217 1749 P C 2.112 179.231 177.300 -0.301 0.000 1.148 1749 P CA 2.684 65.602 63.100 -0.304 0.000 0.828 1749 P CB -0.204 31.341 31.700 -0.258 0.000 0.783 1750 K N 0.361 120.643 120.400 -0.197 0.000 2.001 1750 K HA -0.238 4.082 4.320 0.000 0.000 0.214 1750 K C 2.442 178.943 176.600 -0.166 0.000 1.050 1750 K CA 2.765 58.950 56.287 -0.169 0.000 0.934 1750 K CB -2.144 30.310 32.500 -0.077 0.000 0.718 1750 K HN 0.227 nan 8.250 nan 0.000 0.443 1751 R N 0.351 120.795 120.500 -0.092 0.000 2.105 1751 R HA 0.263 4.603 4.340 0.000 0.000 0.239 1751 R C 2.821 179.072 176.300 -0.081 0.000 1.135 1751 R CA 2.093 58.183 56.100 -0.018 0.000 0.967 1751 R CB -1.556 28.812 30.300 0.112 0.000 0.861 1751 R HN 0.934 nan 8.270 nan 0.000 0.442 1752 A N 1.299 123.924 122.820 -0.326 0.000 1.933 1752 A HA -0.166 4.155 4.320 0.000 0.000 0.218 1752 A C 2.449 179.762 177.584 -0.453 0.000 1.175 1752 A CA 1.535 53.149 52.037 -0.705 0.000 0.628 1752 A CB -0.347 18.085 19.000 -0.945 0.000 0.814 1752 A HN 0.634 nan 8.150 nan 0.000 0.444 1753 R N -0.796 119.451 120.500 -0.421 0.000 2.075 1753 R HA -0.027 4.313 4.340 0.000 0.000 0.232 1753 R C 2.321 178.464 176.300 -0.262 0.000 1.126 1753 R CA 1.464 57.314 56.100 -0.417 0.000 0.963 1753 R CB -0.509 29.433 30.300 -0.596 0.000 0.858 1753 R HN 0.637 nan 8.270 nan 0.000 0.435 1754 E N 1.113 121.198 120.200 -0.192 0.000 2.427 1754 E HA -0.042 4.308 4.350 0.000 0.000 0.196 1754 E C 0.970 177.537 176.600 -0.055 0.000 1.028 1754 E CA 1.071 57.409 56.400 -0.103 0.000 0.864 1754 E CB 0.006 29.665 29.700 -0.068 0.000 0.813 1754 E HN 0.459 nan 8.360 nan 0.000 0.514 1755 S N -0.110 115.569 115.700 -0.034 0.000 2.422 1755 S HA 0.260 4.730 4.470 0.000 0.000 0.226 1755 S C 0.712 175.336 174.600 0.040 0.000 1.242 1755 S CA -0.571 57.648 58.200 0.031 0.000 1.231 1755 S CB 0.864 64.124 63.200 0.099 0.000 1.067 1755 S HN 0.235 nan 8.310 nan 0.000 0.462 1756 Q N 1.656 121.441 119.800 -0.024 0.000 2.245 1756 Q HA -0.017 4.323 4.340 0.000 0.000 0.201 1756 Q C 0.531 176.528 176.000 -0.005 0.000 0.955 1756 Q CA 1.173 56.960 55.803 -0.026 0.000 0.870 1756 Q CB -0.182 28.516 28.738 -0.067 0.000 0.945 1756 Q HN 0.627 nan 8.270 nan 0.000 0.461 1757 D N 0.188 120.584 120.400 -0.006 0.000 2.312 1757 D HA -0.050 4.590 4.640 0.000 0.000 0.211 1757 D C 0.771 177.073 176.300 0.003 0.000 0.964 1757 D CA 0.816 54.815 54.000 -0.001 0.000 0.877 1757 D CB -0.003 40.794 40.800 -0.005 0.000 0.924 1757 D HN 0.088 nan 8.370 nan 0.000 0.515 1758 R N 0.976 121.478 120.500 0.003 0.000 2.680 1758 R HA 0.379 4.719 4.340 0.000 0.000 0.278 1758 R C -0.381 175.911 176.300 -0.013 0.000 1.582 1758 R CA -0.796 55.300 56.100 -0.007 0.000 1.177 1758 R CB -0.345 29.942 30.300 -0.021 0.000 1.232 1758 R HN -0.025 nan 8.270 nan 0.000 0.528 1759 K N 1.395 121.797 120.400 0.004 0.000 2.270 1759 K HA 0.281 4.601 4.320 0.000 0.000 0.276 1759 K C 1.544 178.071 176.600 -0.122 0.000 1.023 1759 K CA 0.070 56.363 56.287 0.011 0.000 0.955 1759 K CB 1.298 33.836 32.500 0.062 0.000 0.975 1759 K HN 0.647 nan 8.250 nan 0.000 0.471 1760 I N -1.232 119.110 120.570 -0.380 0.000 2.423 1760 I HA -0.186 3.984 4.170 0.000 0.000 0.254 1760 I C 0.933 176.879 176.117 -0.285 0.000 1.151 1760 I CA 1.488 62.456 61.300 -0.552 0.000 1.421 1760 I CB -0.225 37.136 38.000 -1.066 0.000 1.079 1760 I HN 0.474 nan 8.210 nan 0.000 0.431 1761 F N 1.242 121.139 119.950 -0.089 0.000 2.641 1761 F HA 0.397 4.924 4.527 0.000 0.000 0.302 1761 F C 1.866 177.675 175.800 0.015 0.000 1.098 1761 F CA -0.581 57.409 58.000 -0.016 0.000 1.318 1761 F CB -0.093 38.907 39.000 -0.000 0.000 1.035 1761 F HN 0.019 nan 8.300 nan 0.000 0.551 1762 R N 0.935 121.526 120.500 0.151 0.000 2.585 1762 R HA 0.350 4.690 4.340 0.000 0.000 0.275 1762 R C 1.290 177.646 176.300 0.094 0.000 1.018 1762 R CA 0.403 56.565 56.100 0.103 0.000 1.072 1762 R CB -1.051 29.280 30.300 0.052 0.000 0.953 1762 R HN 0.668 nan 8.270 nan 0.000 0.419 1763 G N 0.354 109.210 108.800 0.093 0.000 2.143 1763 G HA2 -0.185 3.775 3.960 0.000 0.000 0.248 1763 G HA3 -0.185 3.775 3.960 0.000 0.000 0.248 1763 G C -0.011 174.956 174.900 0.113 0.000 0.991 1763 G CA 0.533 45.688 45.100 0.091 0.000 0.689 1763 G HN 0.916 nan 8.290 nan 0.000 0.522 1764 L N -0.976 120.323 121.223 0.126 0.000 2.354 1764 L HA 0.760 5.100 4.340 0.000 0.000 0.269 1764 L C 0.068 177.010 176.870 0.120 0.000 1.005 1764 L CA -1.021 53.894 54.840 0.126 0.000 0.819 1764 L CB 2.109 44.250 42.059 0.137 0.000 1.311 1764 L HN 0.086 nan 8.230 nan 0.000 0.423 1765 E N 2.583 122.860 120.200 0.129 0.000 2.113 1765 E HA 0.563 4.913 4.350 0.000 0.000 0.273 1765 E C -1.224 175.527 176.600 0.251 0.000 0.924 1765 E CA -0.331 56.186 56.400 0.194 0.000 0.764 1765 E CB 1.376 31.235 29.700 0.265 0.000 1.104 1765 E HN 0.403 nan 8.360 nan 0.000 0.406 1766 I N 3.087 123.788 120.570 0.218 0.000 2.433 1766 I HA 0.305 4.475 4.170 0.000 0.000 0.292 1766 I C -0.635 175.605 176.117 0.204 0.000 1.001 1766 I CA -0.977 60.459 61.300 0.226 0.000 1.119 1766 I CB 1.766 39.854 38.000 0.147 0.000 1.289 1766 I HN 0.516 nan 8.210 nan 0.000 0.438 1767 C N 6.954 126.381 119.300 0.210 0.000 2.321 1767 C HA 0.384 4.845 4.460 0.000 0.000 0.323 1767 C C 0.458 175.337 174.990 -0.186 0.000 1.191 1767 C CA -0.804 58.218 59.018 0.008 0.000 1.455 1767 C CB -0.152 27.555 27.740 -0.055 0.000 2.083 1767 C HN 0.967 nan 8.230 nan 0.000 0.442 1768 C N 7.883 126.940 119.300 -0.405 0.000 2.459 1768 C HA 0.369 4.829 4.460 0.000 0.000 0.358 1768 C C -0.377 174.437 174.990 -0.293 0.000 1.162 1768 C CA -0.118 58.330 59.018 -0.949 0.000 1.559 1768 C CB -2.031 25.217 27.740 -0.819 0.000 2.132 1768 C HN 0.848 nan 8.230 nan 0.000 0.536 1769 Y N 5.964 126.162 120.300 -0.171 0.000 2.342 1769 Y HA 0.580 5.131 4.550 0.000 0.000 0.334 1769 Y C 0.810 176.791 175.900 0.135 0.000 1.067 1769 Y CA 1.177 59.277 58.100 0.001 0.000 1.128 1769 Y CB 1.071 39.509 38.460 -0.035 0.000 1.200 1769 Y HN 1.252 nan 8.280 nan 0.000 0.464 1770 G N 5.487 113.898 108.800 -0.649 0.000 2.601 1770 G HA2 -0.251 3.709 3.960 0.000 0.000 0.261 1770 G HA3 -0.251 3.709 3.960 0.000 0.000 0.261 1770 G C -2.637 172.172 174.900 -0.151 0.000 1.289 1770 G CA -0.765 43.983 45.100 -0.585 0.000 0.920 1770 G HN 0.644 nan 8.290 nan 0.000 0.571 1771 P HA 0.531 nan 4.420 nan 0.000 0.267 1771 P C -0.446 176.748 177.300 -0.177 0.000 1.200 1771 P CA 0.390 63.424 63.100 -0.110 0.000 0.772 1771 P CB 0.210 31.818 31.700 -0.153 0.000 0.855 1772 F N -0.599 119.321 119.950 -0.050 0.000 2.626 1772 F HA 0.395 4.922 4.527 0.000 0.000 0.311 1772 F C 1.256 177.062 175.800 0.010 0.000 1.088 1772 F CA -0.215 57.780 58.000 -0.007 0.000 0.949 1772 F CB 2.024 41.028 39.000 0.007 0.000 1.322 1772 F HN 0.310 nan 8.300 nan 0.000 0.461 1773 T N -1.840 112.830 114.554 0.194 0.000 3.571 1773 T HA 0.133 4.483 4.350 0.000 0.000 0.217 1773 T C 1.130 175.903 174.700 0.121 0.000 0.925 1773 T CA 0.709 62.876 62.100 0.112 0.000 1.376 1773 T CB -0.535 68.364 68.868 0.053 0.000 1.375 1773 T HN 0.497 nan 8.240 nan 0.000 0.404 1774 N N 0.498 119.272 118.700 0.124 0.000 2.381 1774 N HA 0.199 4.940 4.740 0.000 0.000 0.182 1774 N C 0.112 175.701 175.510 0.131 0.000 1.025 1774 N CA 0.794 53.914 53.050 0.116 0.000 0.888 1774 N CB -0.163 38.395 38.487 0.119 0.000 0.965 1774 N HN 0.422 nan 8.380 nan 0.000 0.438 1775 M N 0.197 119.892 119.600 0.159 0.000 2.326 1775 M HA 0.387 4.867 4.480 0.000 0.000 0.306 1775 M C -2.584 173.803 176.300 0.145 0.000 1.054 1775 M CA -2.174 53.213 55.300 0.145 0.000 0.922 1775 M CB 2.701 35.379 32.600 0.131 0.000 1.632 1775 M HN -0.215 nan 8.290 nan 0.000 0.436 1776 P HA 0.287 nan 4.420 nan 0.000 0.281 1776 P C 0.093 177.399 177.300 0.010 0.000 1.249 1776 P CA -0.376 62.772 63.100 0.079 0.000 0.810 1776 P CB 0.629 32.371 31.700 0.070 0.000 1.008 1777 T N 0.391 114.922 114.554 -0.038 0.000 2.620 1777 T HA -0.218 4.133 4.350 0.000 0.000 0.267 1777 T C 1.192 175.847 174.700 -0.075 0.000 1.044 1777 T CA 2.284 64.289 62.100 -0.158 0.000 1.161 1777 T CB -0.901 67.906 68.868 -0.102 0.000 0.862 1777 T HN 0.625 nan 8.240 nan 0.000 0.438 1778 D N 0.738 121.136 120.400 -0.002 0.000 2.224 1778 D HA -0.115 4.525 4.640 0.000 0.000 0.205 1778 D C 2.024 178.404 176.300 0.132 0.000 0.965 1778 D CA 0.666 54.692 54.000 0.044 0.000 0.852 1778 D CB -0.291 40.525 40.800 0.027 0.000 0.947 1778 D HN 0.281 nan 8.370 nan 0.000 0.494 1779 Q N 0.694 120.577 119.800 0.138 0.000 2.079 1779 Q HA 0.039 4.380 4.340 0.000 0.000 0.200 1779 Q C 2.753 178.851 176.000 0.162 0.000 0.974 1779 Q CA 0.500 56.441 55.803 0.229 0.000 0.840 1779 Q CB -0.448 28.405 28.738 0.191 0.000 0.898 1779 Q HN 0.421 nan 8.270 nan 0.000 0.430 1780 L N 0.581 121.841 121.223 0.063 0.000 2.131 1780 L HA -0.166 4.174 4.340 0.000 0.000 0.210 1780 L C 2.184 179.107 176.870 0.089 0.000 1.092 1780 L CA 1.069 55.929 54.840 0.034 0.000 0.759 1780 L CB -0.337 41.717 42.059 -0.009 0.000 0.903 1780 L HN 0.242 nan 8.230 nan 0.000 0.435 1781 E N -0.901 119.353 120.200 0.090 0.000 2.150 1781 E HA -0.242 4.109 4.350 0.000 0.000 0.193 1781 E C 1.883 178.603 176.600 0.199 0.000 0.985 1781 E CA 1.159 57.627 56.400 0.114 0.000 0.814 1781 E CB -0.114 29.625 29.700 0.065 0.000 0.752 1781 E HN 0.542 nan 8.360 nan 0.000 0.466 1782 W N 1.022 122.334 121.300 0.021 0.000 2.494 1782 W HA 0.053 4.713 4.660 0.001 0.000 0.286 1782 W C 1.902 178.448 176.519 0.044 0.000 1.218 1782 W CA 0.622 57.985 57.345 0.030 0.000 1.313 1782 W CB -0.388 29.087 29.460 0.026 0.000 1.105 1782 W HN -0.083 nan 8.180 nan 0.000 0.561 1783 M N -0.037 119.528 119.600 -0.058 0.000 2.088 1783 M HA -0.269 4.211 4.480 0.000 0.000 0.256 1783 M C 1.850 178.134 176.300 -0.026 0.000 1.071 1783 M CA 2.472 57.675 55.300 -0.161 0.000 1.097 1783 M CB -0.752 31.793 32.600 -0.091 0.000 1.315 1783 M HN -0.129 nan 8.290 nan 0.000 0.406 1784 V N -0.131 119.814 119.914 0.051 0.000 2.427 1784 V HA -0.279 3.842 4.120 0.000 0.000 0.248 1784 V C 2.225 178.403 176.094 0.139 0.000 1.051 1784 V CA 1.958 64.314 62.300 0.092 0.000 1.048 1784 V CB -0.560 31.276 31.823 0.021 0.000 0.666 1784 V HN 0.590 nan 8.190 nan 0.000 0.456 1785 Q N -0.976 118.901 119.800 0.129 0.000 2.050 1785 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 1785 Q C 2.174 178.250 176.000 0.127 0.000 0.980 1785 Q CA 1.531 57.423 55.803 0.149 0.000 0.840 1785 Q CB -0.138 28.722 28.738 0.203 0.000 0.898 1785 Q HN 0.423 nan 8.270 nan 0.000 0.424 1786 L N -0.234 121.020 121.223 0.051 0.000 2.261 1786 L HA -0.182 4.158 4.340 0.000 0.000 0.216 1786 L C 1.628 178.513 176.870 0.026 0.000 1.114 1786 L CA 1.298 56.126 54.840 -0.020 0.000 0.777 1786 L CB -0.513 41.398 42.059 -0.247 0.000 0.910 1786 L HN 0.391 nan 8.230 nan 0.000 0.440 1787 C N -0.782 118.585 119.300 0.113 0.000 2.780 1787 C HA 0.555 5.015 4.460 0.000 0.000 0.287 1787 C C 1.664 176.775 174.990 0.201 0.000 1.288 1787 C CA 0.132 59.241 59.018 0.152 0.000 1.713 1787 C CB -1.087 26.758 27.740 0.175 0.000 1.955 1787 C HN 0.767 nan 8.230 nan 0.000 0.613 1788 G N 0.615 109.525 108.800 0.183 0.000 2.159 1788 G HA2 -0.000 3.960 3.960 0.000 0.000 0.227 1788 G HA3 -0.000 3.960 3.960 0.000 0.000 0.227 1788 G C 0.120 175.131 174.900 0.184 0.000 0.986 1788 G CA 0.159 45.353 45.100 0.157 0.000 0.651 1788 G HN 0.829 nan 8.290 nan 0.000 0.523 1789 A N -0.247 122.702 122.820 0.215 0.000 2.257 1789 A HA 0.853 5.173 4.320 0.000 0.000 0.289 1789 A C 0.711 178.363 177.584 0.113 0.000 1.095 1789 A CA 0.728 52.852 52.037 0.145 0.000 0.836 1789 A CB 1.157 20.180 19.000 0.039 0.000 1.111 1789 A HN 1.655 nan 8.150 nan 0.000 0.497 1790 S N 0.231 115.992 115.700 0.102 0.000 2.456 1790 S HA 0.503 4.973 4.470 0.000 0.000 0.316 1790 S C -0.557 174.097 174.600 0.091 0.000 1.089 1790 S CA -0.607 57.649 58.200 0.095 0.000 1.101 1790 S CB 0.419 63.675 63.200 0.094 0.000 0.995 1790 S HN 0.705 nan 8.310 nan 0.000 0.468 1791 V N 5.487 125.445 119.914 0.073 0.000 2.614 1791 V HA 0.354 4.474 4.120 0.000 0.000 0.291 1791 V C 0.105 176.209 176.094 0.016 0.000 1.049 1791 V CA -0.415 61.917 62.300 0.053 0.000 1.038 1791 V CB 1.309 33.160 31.823 0.046 0.000 0.980 1791 V HN 0.734 nan 8.190 nan 0.000 0.481 1792 V N 4.319 124.217 119.914 -0.027 0.000 2.513 1792 V HA 0.533 4.654 4.120 0.000 0.000 0.299 1792 V C 0.929 176.934 176.094 -0.149 0.000 1.035 1792 V CA 0.076 62.293 62.300 -0.139 0.000 0.889 1792 V CB 1.259 32.867 31.823 -0.359 0.000 0.988 1792 V HN 1.019 nan 8.190 nan 0.000 0.440 1793 K N 3.294 123.616 120.400 -0.130 0.000 2.067 1793 K HA 0.126 4.446 4.320 0.000 0.000 0.203 1793 K C 0.669 177.208 176.600 -0.101 0.000 1.048 1793 K CA 1.061 57.292 56.287 -0.093 0.000 0.954 1793 K CB -0.044 32.420 32.500 -0.059 0.000 0.737 1793 K HN 0.837 nan 8.250 nan 0.000 0.444 1794 E N -0.247 119.857 120.200 -0.160 0.000 2.288 1794 E HA 0.400 4.750 4.350 0.000 0.000 0.268 1794 E C 0.617 177.025 176.600 -0.320 0.000 0.885 1794 E CA -0.577 55.736 56.400 -0.146 0.000 0.767 1794 E CB 1.853 31.514 29.700 -0.065 0.000 1.220 1794 E HN 0.075 nan 8.360 nan 0.000 0.427 1795 L N 1.160 122.190 121.223 -0.321 0.000 2.034 1795 L HA -0.312 4.028 4.340 0.000 0.000 0.217 1795 L C 2.504 179.230 176.870 -0.240 0.000 1.077 1795 L CA 2.285 56.907 54.840 -0.362 0.000 0.769 1795 L CB -1.005 40.908 42.059 -0.243 0.000 0.890 1795 L HN 0.667 nan 8.230 nan 0.000 0.435 1796 S N -1.104 114.514 115.700 -0.137 0.000 2.528 1796 S HA -0.107 4.364 4.470 0.000 0.000 0.244 1796 S C 1.508 176.063 174.600 -0.076 0.000 0.982 1796 S CA 1.234 59.396 58.200 -0.064 0.000 0.953 1796 S CB -0.383 62.791 63.200 -0.044 0.000 0.754 1796 S HN 0.449 nan 8.310 nan 0.000 0.529 1797 S N 0.251 115.837 115.700 -0.190 0.000 2.568 1797 S HA 0.380 4.851 4.470 0.000 0.000 0.232 1797 S C -0.102 174.429 174.600 -0.115 0.000 0.975 1797 S CA -0.725 57.387 58.200 -0.147 0.000 0.949 1797 S CB -0.328 62.775 63.200 -0.161 0.000 0.829 1797 S HN 0.543 nan 8.310 nan 0.000 0.479 1798 F N 2.993 122.927 119.950 -0.026 0.000 2.504 1798 F HA 0.072 4.599 4.527 0.000 0.000 0.369 1798 F C 1.001 176.790 175.800 -0.018 0.000 1.082 1798 F CA -0.274 57.712 58.000 -0.024 0.000 1.216 1798 F CB 0.345 39.323 39.000 -0.037 0.000 1.108 1798 F HN -0.071 nan 8.300 nan 0.000 0.554 1799 T N 5.262 119.948 114.554 0.219 0.000 2.891 1799 T HA 0.057 4.408 4.350 0.000 0.000 0.258 1799 T C 0.663 175.407 174.700 0.073 0.000 0.942 1799 T CA -0.310 61.856 62.100 0.110 0.000 1.200 1799 T CB -0.606 68.314 68.868 0.086 0.000 0.922 1799 T HN 0.559 nan 8.240 nan 0.000 0.585 1800 L N 2.756 124.013 121.223 0.058 0.000 2.583 1800 L HA 0.588 4.929 4.340 0.000 0.000 0.280 1800 L C 0.991 177.857 176.870 -0.007 0.000 1.261 1800 L CA -0.062 54.788 54.840 0.016 0.000 1.164 1800 L CB -1.281 40.788 42.059 0.018 0.000 1.402 1800 L HN 0.865 nan 8.230 nan 0.000 0.443 1801 G N 0.150 108.934 108.800 -0.026 0.000 2.753 1801 G HA2 0.601 4.561 3.960 0.000 0.000 0.297 1801 G HA3 0.601 4.561 3.960 0.000 0.000 0.297 1801 G C 0.725 175.588 174.900 -0.062 0.000 1.430 1801 G CA 0.574 45.656 45.100 -0.030 0.000 1.040 1801 G HN 1.222 nan 8.290 nan 0.000 0.530 1802 T N 0.464 114.982 114.554 -0.060 0.000 2.760 1802 T HA -0.019 4.331 4.350 0.000 0.000 0.269 1802 T C 2.346 176.998 174.700 -0.081 0.000 1.047 1802 T CA 2.966 65.019 62.100 -0.080 0.000 1.139 1802 T CB -0.443 68.396 68.868 -0.049 0.000 0.855 1802 T HN 1.106 nan 8.240 nan 0.000 0.471 1803 G N 0.065 108.844 108.800 -0.036 0.000 2.701 1803 G HA2 0.115 4.075 3.960 0.000 0.000 0.215 1803 G HA3 0.115 4.075 3.960 0.000 0.000 0.215 1803 G C 0.925 175.833 174.900 0.013 0.000 1.297 1803 G CA 0.884 45.986 45.100 0.004 0.000 0.807 1803 G HN 0.606 nan 8.290 nan 0.000 0.608 1804 V N 0.739 120.662 119.914 0.015 0.000 2.743 1804 V HA 0.494 4.614 4.120 0.000 0.000 0.301 1804 V C -0.750 175.342 176.094 -0.004 0.000 1.057 1804 V CA -0.889 61.467 62.300 0.093 0.000 1.006 1804 V CB 1.338 33.212 31.823 0.084 0.000 1.024 1804 V HN 0.497 nan 8.190 nan 0.000 0.473 1805 H N 5.668 124.716 119.070 -0.037 0.000 2.519 1805 H HA 0.488 5.044 4.556 0.000 0.000 0.316 1805 H C -2.430 172.819 175.328 -0.133 0.000 1.065 1805 H CA -2.270 53.727 56.048 -0.085 0.000 1.264 1805 H CB 0.928 30.659 29.762 -0.053 0.000 1.413 1805 H HN 0.477 nan 8.280 nan 0.000 0.465 1806 P HA 0.324 nan 4.420 nan 0.000 0.288 1806 P C -0.583 176.505 177.300 -0.354 0.000 1.267 1806 P CA -0.453 62.388 63.100 -0.431 0.000 0.815 1806 P CB 1.636 32.641 31.700 -1.160 0.000 0.989 1807 I N 1.911 122.369 120.570 -0.187 0.000 2.608 1807 I HA 0.365 4.535 4.170 0.000 0.000 0.295 1807 I C -0.351 175.814 176.117 0.080 0.000 1.049 1807 I CA -1.136 60.083 61.300 -0.135 0.000 1.063 1807 I CB 2.545 40.418 38.000 -0.211 0.000 1.248 1807 I HN 0.002 nan 8.210 nan 0.000 0.424 1808 V N 5.697 125.654 119.914 0.071 0.000 2.384 1808 V HA 0.457 4.577 4.120 0.000 0.000 0.287 1808 V C -0.514 175.710 176.094 0.216 0.000 1.020 1808 V CA -0.564 61.831 62.300 0.159 0.000 0.850 1808 V CB 1.098 32.975 31.823 0.090 0.000 0.987 1808 V HN 0.545 nan 8.190 nan 0.000 0.436 1809 F N 4.691 124.738 119.950 0.161 0.000 2.523 1809 F HA 0.990 5.517 4.527 0.000 0.000 0.329 1809 F C -0.691 175.324 175.800 0.358 0.000 1.061 1809 F CA -0.946 57.182 58.000 0.213 0.000 0.967 1809 F CB 1.648 40.788 39.000 0.233 0.000 1.218 1809 F HN 0.224 nan 8.300 nan 0.000 0.480 1810 V N 1.161 121.337 119.914 0.437 0.000 3.159 1810 V HA 0.438 4.559 4.120 0.000 0.000 0.308 1810 V C -1.323 174.816 176.094 0.074 0.000 1.190 1810 V CA -0.875 61.529 62.300 0.173 0.000 1.037 1810 V CB 1.984 33.851 31.823 0.073 0.000 1.060 1810 V HN 0.917 nan 8.190 nan 0.000 0.437 1811 Q N 1.951 121.470 119.800 -0.468 0.000 2.309 1811 Q HA 0.442 4.783 4.340 0.000 0.000 0.270 1811 Q C -2.349 173.479 176.000 -0.287 0.000 1.023 1811 Q CA -1.672 53.965 55.803 -0.276 0.000 0.758 1811 Q CB 2.867 31.448 28.738 -0.261 0.000 1.247 1811 Q HN 0.485 nan 8.270 nan 0.000 0.455 1812 P HA 0.040 nan 4.420 nan 0.000 0.245 1812 P C -0.220 177.031 177.300 -0.082 0.000 1.203 1812 P CA 0.309 63.346 63.100 -0.104 0.000 0.792 1812 P CB 0.371 32.051 31.700 -0.034 0.000 0.997 1813 D N -0.225 120.137 120.400 -0.064 0.000 2.332 1813 D HA 0.082 4.723 4.640 0.000 0.000 0.244 1813 D C 1.196 177.458 176.300 -0.063 0.000 1.136 1813 D CA 0.196 54.171 54.000 -0.042 0.000 0.884 1813 D CB -0.117 40.675 40.800 -0.014 0.000 0.906 1813 D HN 0.168 nan 8.370 nan 0.000 0.520 1814 A N 0.067 122.820 122.820 -0.111 0.000 1.984 1814 A HA 0.286 4.606 4.320 0.000 0.000 0.203 1814 A C 1.506 179.028 177.584 -0.105 0.000 1.292 1814 A CA 0.238 52.205 52.037 -0.116 0.000 0.782 1814 A CB -1.035 17.855 19.000 -0.183 0.000 0.924 1814 A HN 0.376 nan 8.150 nan 0.000 0.475 1815 W N 2.171 123.396 121.300 -0.124 0.000 2.518 1815 W HA 0.533 5.193 4.660 0.000 0.000 0.439 1815 W C 0.486 176.964 176.519 -0.069 0.000 1.075 1815 W CA 0.034 57.314 57.345 -0.107 0.000 1.646 1815 W CB -1.823 27.560 29.460 -0.128 0.000 1.721 1815 W HN 0.758 nan 8.180 nan 0.000 0.386 1822 H N 1.518 120.612 119.070 0.039 0.000 2.542 1822 H HA 0.555 5.111 4.556 0.000 0.000 0.283 1822 H C 0.983 176.327 175.328 0.026 0.000 1.059 1822 H CA 0.867 56.933 56.048 0.031 0.000 1.162 1822 H CB 1.045 30.821 29.762 0.022 0.000 1.539 1822 H HN 1.031 nan 8.280 nan 0.000 0.543 1823 A N 1.155 124.031 122.820 0.092 0.000 2.713 1823 A HA 0.227 4.547 4.320 0.000 0.000 0.296 1823 A C 0.918 178.523 177.584 0.035 0.000 1.255 1823 A CA -0.220 51.857 52.037 0.067 0.000 0.955 1823 A CB -0.403 18.636 19.000 0.064 0.000 1.149 1823 A HN 0.193 nan 8.150 nan 0.000 0.538 1824 I N -0.174 120.409 120.570 0.022 0.000 2.353 1824 I HA -0.095 4.076 4.170 0.000 0.000 0.248 1824 I C 2.479 178.577 176.117 -0.032 0.000 1.119 1824 I CA 1.604 62.883 61.300 -0.035 0.000 1.417 1824 I CB -1.835 36.126 38.000 -0.065 0.000 1.078 1824 I HN 0.360 nan 8.210 nan 0.000 0.421 1825 G N 0.595 109.392 108.800 -0.005 0.000 2.499 1825 G HA2 -0.251 3.709 3.960 0.000 0.000 0.221 1825 G HA3 -0.251 3.709 3.960 0.000 0.000 0.221 1825 G C 1.552 176.448 174.900 -0.007 0.000 1.109 1825 G CA 0.425 45.520 45.100 -0.007 0.000 0.749 1825 G HN 0.490 nan 8.290 nan 0.000 0.568 1826 Q N -1.139 118.662 119.800 0.000 0.000 2.424 1826 Q HA 0.308 4.648 4.340 0.000 0.000 0.204 1826 Q C 2.163 178.160 176.000 -0.004 0.000 0.933 1826 Q CA 0.272 56.077 55.803 0.002 0.000 0.929 1826 Q CB 0.215 28.960 28.738 0.012 0.000 1.037 1826 Q HN 0.476 nan 8.270 nan 0.000 0.511 1827 M N -0.764 118.827 119.600 -0.016 0.000 2.421 1827 M HA 0.130 4.610 4.480 0.000 0.000 0.258 1827 M C 0.147 176.435 176.300 -0.020 0.000 1.122 1827 M CA -0.004 55.283 55.300 -0.023 0.000 1.078 1827 M CB 1.172 33.748 32.600 -0.040 0.000 1.380 1827 M HN 0.236 nan 8.290 nan 0.000 0.499 1828 C N -1.873 117.418 119.300 -0.016 0.000 3.312 1828 C HA 0.399 4.860 4.460 0.000 0.000 0.332 1828 C C -0.707 174.275 174.990 -0.013 0.000 1.340 1828 C CA -0.984 58.042 59.018 0.014 0.000 1.265 1828 C CB 1.459 29.249 27.740 0.083 0.000 1.563 1828 C HN 0.204 nan 8.230 nan 0.000 0.471 1829 E N 1.454 121.636 120.200 -0.029 0.000 2.280 1829 E HA 0.499 4.849 4.350 0.000 0.000 0.279 1829 E C 0.233 176.747 176.600 -0.143 0.000 1.325 1829 E CA 0.279 56.635 56.400 -0.073 0.000 1.486 1829 E CB 0.781 30.441 29.700 -0.067 0.000 1.466 1829 E HN 0.862 nan 8.360 nan 0.000 0.473 1830 A N 1.903 124.636 122.820 -0.145 0.000 2.423 1830 A HA 0.695 5.015 4.320 0.000 0.000 0.304 1830 A C -2.599 174.897 177.584 -0.146 0.000 1.104 1830 A CA -1.677 50.224 52.037 -0.226 0.000 0.757 1830 A CB 1.034 19.821 19.000 -0.355 0.000 1.313 1830 A HN 0.025 nan 8.150 nan 0.000 0.423 1831 P HA 0.326 nan 4.420 nan 0.000 0.267 1831 P C -0.858 176.381 177.300 -0.103 0.000 1.205 1831 P CA 0.022 63.043 63.100 -0.132 0.000 0.765 1831 P CB 0.687 32.277 31.700 -0.184 0.000 0.828 1832 V N 4.707 124.591 119.914 -0.051 0.000 2.347 1832 V HA 0.371 4.492 4.120 0.000 0.000 0.280 1832 V C 0.744 176.852 176.094 0.023 0.000 1.021 1832 V CA -0.441 61.861 62.300 0.004 0.000 0.847 1832 V CB 1.261 33.102 31.823 0.029 0.000 0.990 1832 V HN 0.461 nan 8.190 nan 0.000 0.444 1833 V N 2.214 122.161 119.914 0.056 0.000 3.184 1833 V HA 0.762 4.882 4.120 0.000 0.000 0.308 1833 V C -0.085 176.137 176.094 0.214 0.000 1.243 1833 V CA -0.579 61.779 62.300 0.096 0.000 1.058 1833 V CB 2.028 33.821 31.823 -0.049 0.000 1.183 1833 V HN 0.623 nan 8.190 nan 0.000 0.471 1834 T N -0.201 114.489 114.554 0.227 0.000 2.945 1834 T HA 0.376 4.726 4.350 0.000 0.000 0.286 1834 T C 0.879 175.716 174.700 0.229 0.000 1.025 1834 T CA -0.430 61.810 62.100 0.233 0.000 1.039 1834 T CB 1.445 70.449 68.868 0.227 0.000 1.068 1834 T HN 0.854 nan 8.240 nan 0.000 0.497 1835 R N 1.294 121.964 120.500 0.283 0.000 2.152 1835 R HA -0.078 4.262 4.340 0.000 0.000 0.232 1835 R C 1.212 177.493 176.300 -0.030 0.000 1.117 1835 R CA 1.422 57.683 56.100 0.269 0.000 0.981 1835 R CB -0.030 30.555 30.300 0.475 0.000 0.870 1835 R HN 0.608 nan 8.270 nan 0.000 0.451 1836 E N -0.546 119.649 120.200 -0.007 0.000 2.333 1836 E HA -0.215 4.135 4.350 0.000 0.000 0.198 1836 E C 1.417 177.774 176.600 -0.405 0.000 1.007 1836 E CA 0.750 57.093 56.400 -0.095 0.000 0.845 1836 E CB -0.353 29.401 29.700 0.092 0.000 0.766 1836 E HN 0.468 nan 8.360 nan 0.000 0.507 1837 W N 1.826 122.636 121.300 -0.817 0.000 2.354 1837 W HA -0.239 4.421 4.660 0.000 0.000 0.315 1837 W C 2.024 178.251 176.519 -0.488 0.000 1.206 1837 W CA 1.658 58.347 57.345 -1.093 0.000 1.290 1837 W CB -0.526 28.500 29.460 -0.723 0.000 1.152 1837 W HN -0.166 nan 8.180 nan 0.000 0.489 1838 V N 1.607 121.202 119.914 -0.530 0.000 2.252 1838 V HA -0.372 3.749 4.120 0.000 0.000 0.249 1838 V C 2.444 178.258 176.094 -0.465 0.000 1.056 1838 V CA 2.302 64.230 62.300 -0.619 0.000 1.022 1838 V CB -1.380 29.992 31.823 -0.751 0.000 0.641 1838 V HN 0.300 nan 8.190 nan 0.000 0.445 1839 L N -0.202 120.765 121.223 -0.428 0.000 2.046 1839 L HA -0.171 4.170 4.340 0.000 0.000 0.208 1839 L C 2.419 179.231 176.870 -0.098 0.000 1.077 1839 L CA 1.601 56.195 54.840 -0.409 0.000 0.747 1839 L CB -0.736 41.080 42.059 -0.405 0.000 0.896 1839 L HN 0.376 nan 8.230 nan 0.000 0.432 1840 D N -0.528 119.788 120.400 -0.140 0.000 2.123 1840 D HA -0.106 4.534 4.640 0.000 0.000 0.200 1840 D C 2.380 178.589 176.300 -0.151 0.000 0.976 1840 D CA 1.267 55.231 54.000 -0.060 0.000 0.831 1840 D CB -0.058 40.750 40.800 0.014 0.000 0.974 1840 D HN 0.153 nan 8.370 nan 0.000 0.469 1841 S N 0.333 115.816 115.700 -0.362 0.000 2.383 1841 S HA -0.101 4.369 4.470 0.000 0.000 0.229 1841 S C 2.314 176.707 174.600 -0.346 0.000 1.030 1841 S CA 0.641 58.554 58.200 -0.478 0.000 1.002 1841 S CB -0.172 62.487 63.200 -0.901 0.000 0.829 1841 S HN 0.102 nan 8.310 nan 0.000 0.467 1842 V N 1.743 121.530 119.914 -0.213 0.000 2.407 1842 V HA -0.047 4.073 4.120 0.000 0.000 0.245 1842 V C 2.665 178.814 176.094 0.092 0.000 1.041 1842 V CA 1.353 63.633 62.300 -0.033 0.000 1.040 1842 V CB -1.265 30.560 31.823 0.003 0.000 0.671 1842 V HN 0.518 nan 8.190 nan 0.000 0.455 1843 A N 0.327 123.258 122.820 0.184 0.000 1.865 1843 A HA -0.149 4.171 4.320 0.000 0.000 0.217 1843 A C 2.135 179.817 177.584 0.163 0.000 1.191 1843 A CA 1.839 54.019 52.037 0.239 0.000 0.623 1843 A CB -0.601 18.596 19.000 0.329 0.000 0.826 1843 A HN 0.508 nan 8.150 nan 0.000 0.444 1844 L N -3.401 117.839 121.223 0.029 0.000 2.478 1844 L HA -0.022 4.318 4.340 0.000 0.000 0.223 1844 L C 1.235 178.178 176.870 0.121 0.000 1.140 1844 L CA 0.417 55.293 54.840 0.060 0.000 0.842 1844 L CB -0.315 41.712 42.059 -0.053 0.000 0.953 1844 L HN 0.509 nan 8.230 nan 0.000 0.452 1845 Y N 0.566 120.796 120.300 -0.117 0.000 4.656 1845 Y HA -0.391 4.159 4.550 0.000 0.000 0.221 1845 Y C 0.851 176.629 175.900 -0.204 0.000 1.045 1845 Y CA 0.774 58.759 58.100 -0.193 0.000 1.926 1845 Y CB -1.729 36.631 38.460 -0.167 0.000 1.618 1845 Y HN 0.452 nan 8.280 nan 0.000 0.615 1846 Q N -0.462 119.187 119.800 -0.252 0.000 2.215 1846 Q HA 0.685 5.025 4.340 0.000 0.000 0.256 1846 Q C 0.102 175.910 176.000 -0.320 0.000 0.972 1846 Q CA -0.099 55.546 55.803 -0.263 0.000 0.889 1846 Q CB 1.400 30.070 28.738 -0.114 0.000 1.281 1846 Q HN 0.567 nan 8.270 nan 0.000 0.456 1847 C N 2.681 121.828 119.300 -0.255 0.000 2.289 1847 C HA 0.430 4.890 4.460 0.000 0.000 0.340 1847 C C -0.032 174.993 174.990 0.059 0.000 1.152 1847 C CA -0.416 58.508 59.018 -0.157 0.000 1.650 1847 C CB -0.993 26.721 27.740 -0.044 0.000 2.203 1847 C HN 0.941 nan 8.230 nan 0.000 0.511 1848 Q N 2.629 122.467 119.800 0.064 0.000 2.479 1848 Q HA 0.139 4.479 4.340 0.000 0.000 0.267 1848 Q C 0.134 176.506 176.000 0.621 0.000 1.071 1848 Q CA 0.751 56.750 55.803 0.327 0.000 0.935 1848 Q CB 0.426 29.389 28.738 0.374 0.000 1.295 1848 Q HN 0.836 nan 8.270 nan 0.000 0.476 1849 E N 0.604 121.058 120.200 0.423 0.000 2.283 1849 E HA 0.117 4.467 4.350 0.000 0.000 0.278 1849 E C -0.115 176.679 176.600 0.323 0.000 1.027 1849 E CA -0.004 56.570 56.400 0.290 0.000 0.843 1849 E CB 0.475 30.257 29.700 0.137 0.000 1.062 1849 E HN 0.612 nan 8.360 nan 0.000 0.401 1850 L N 3.254 124.549 121.223 0.121 0.000 2.376 1850 L HA -0.027 4.314 4.340 0.000 0.000 0.219 1850 L C 1.897 178.804 176.870 0.061 0.000 1.133 1850 L CA 0.530 55.372 54.840 0.004 0.000 0.816 1850 L CB -0.549 41.372 42.059 -0.230 0.000 0.933 1850 L HN 0.715 nan 8.230 nan 0.000 0.449 1851 D N 1.358 121.776 120.400 0.030 0.000 2.103 1851 D HA -0.224 4.416 4.640 0.000 0.000 0.190 1851 D C 1.698 177.971 176.300 -0.046 0.000 0.997 1851 D CA 2.411 56.406 54.000 -0.007 0.000 0.833 1851 D CB 0.105 40.895 40.800 -0.015 0.000 0.961 1851 D HN 0.380 nan 8.370 nan 0.000 0.447 1852 T N -1.732 112.730 114.554 -0.154 0.000 3.077 1852 T HA -0.135 4.216 4.350 0.000 0.000 0.269 1852 T C 1.355 175.841 174.700 -0.357 0.000 1.146 1852 T CA 0.963 62.862 62.100 -0.335 0.000 1.091 1852 T CB -0.402 68.113 68.868 -0.588 0.000 0.892 1852 T HN 0.397 nan 8.240 nan 0.000 0.533 1853 Y N -0.343 119.997 120.300 0.067 0.000 2.441 1853 Y HA 0.423 4.973 4.550 0.000 0.000 0.266 1853 Y C 0.766 176.696 175.900 0.050 0.000 1.093 1853 Y CA -1.054 57.098 58.100 0.086 0.000 1.246 1853 Y CB 0.453 38.998 38.460 0.142 0.000 1.262 1853 Y HN 0.050 nan 8.280 nan 0.000 0.518 1854 L N 2.219 123.532 121.223 0.150 0.000 2.543 1854 L HA -0.062 4.278 4.340 0.000 0.000 0.285 1854 L C -0.327 176.599 176.870 0.094 0.000 1.236 1854 L CA 0.653 55.542 54.840 0.083 0.000 0.871 1854 L CB 0.367 42.446 42.059 0.032 0.000 1.121 1854 L HN 0.127 nan 8.230 nan 0.000 0.501 1855 I N 4.371 124.996 120.570 0.091 0.000 2.353 1855 I HA 0.260 4.430 4.170 0.000 0.000 0.293 1855 I C -1.925 174.247 176.117 0.092 0.000 0.992 1855 I CA -1.982 59.381 61.300 0.106 0.000 1.268 1855 I CB 1.535 39.605 38.000 0.117 0.000 1.387 1855 I HN 0.363 nan 8.210 nan 0.000 0.478 1856 P HA -0.022 nan 4.420 nan 0.000 0.262 1856 P C -1.261 176.093 177.300 0.090 0.000 1.182 1856 P CA -0.025 63.113 63.100 0.064 0.000 0.761 1856 P CB 0.328 32.045 31.700 0.030 0.000 0.795 1857 Q N 3.111 122.944 119.800 0.055 0.000 2.357 1857 Q HA 0.373 4.713 4.340 0.000 0.000 0.266 1857 Q C 0.251 176.273 176.000 0.037 0.000 1.021 1857 Q CA -0.576 55.261 55.803 0.058 0.000 0.784 1857 Q CB 1.131 29.889 28.738 0.034 0.000 1.243 1857 Q HN 0.464 nan 8.270 nan 0.000 0.465 1858 I N 3.678 124.278 120.570 0.050 0.000 2.815 1858 I HA 0.014 4.184 4.170 0.000 0.000 0.291 1858 I C -1.653 174.478 176.117 0.022 0.000 1.209 1858 I CA -1.222 60.095 61.300 0.028 0.000 1.431 1858 I CB -0.168 37.858 38.000 0.043 0.000 1.351 1858 I HN 0.250 nan 8.210 nan 0.000 0.585 1859 P HA 0.000 nan 4.420 nan 0.000 0.216 1859 P CA 0.000 63.104 63.100 0.006 0.000 0.800 1859 P CB 0.000 31.701 31.700 0.002 0.000 0.726