REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1t2v_1_C 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 TXXXXXHPIV VVQPDAWTXX 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 0.000 176.367 176.300 0.111 0.000 0.893 1649 R CA 0.000 56.150 56.100 0.084 0.000 0.921 1649 R CB 0.000 30.338 30.300 0.063 0.000 0.687 1650 M N 2.882 122.553 119.600 0.119 0.000 2.574 1650 M HA 0.195 4.676 4.480 0.001 0.000 0.349 1650 M C 0.030 176.401 176.300 0.119 0.000 1.735 1650 M CA 0.820 56.205 55.300 0.141 0.000 1.178 1650 M CB 0.280 32.920 32.600 0.067 0.000 2.070 1650 M HN 0.744 nan 8.290 nan 0.000 0.460 1651 S N 5.732 121.535 115.700 0.171 0.000 2.472 1651 S HA 0.697 5.167 4.470 0.001 0.000 0.303 1651 S C -0.810 173.910 174.600 0.201 0.000 1.099 1651 S CA -0.864 57.428 58.200 0.152 0.000 1.077 1651 S CB 1.278 64.560 63.200 0.138 0.000 1.031 1651 S HN 0.863 nan 8.310 nan 0.000 0.487 1652 M N 4.379 124.085 119.600 0.176 0.000 2.530 1652 M HA 0.704 5.185 4.480 0.001 0.000 0.307 1652 M C -1.552 174.874 176.300 0.211 0.000 1.161 1652 M CA -0.628 54.801 55.300 0.215 0.000 0.903 1652 M CB 1.987 34.700 32.600 0.188 0.000 1.711 1652 M HN 0.538 nan 8.290 nan 0.000 0.451 1653 V N 3.141 123.192 119.914 0.229 0.000 3.078 1653 V HA 0.734 4.854 4.120 0.001 0.000 0.311 1653 V C -1.616 174.615 176.094 0.227 0.000 1.138 1653 V CA -0.582 61.850 62.300 0.220 0.000 1.007 1653 V CB 2.788 34.725 31.823 0.189 0.000 1.045 1653 V HN 0.647 nan 8.190 nan 0.000 0.432 1654 V N 3.113 123.166 119.914 0.231 0.000 2.769 1654 V HA 0.853 4.974 4.120 0.001 0.000 0.312 1654 V C -0.491 175.690 176.094 0.146 0.000 1.061 1654 V CA -0.016 62.412 62.300 0.212 0.000 0.931 1654 V CB 2.354 34.354 31.823 0.295 0.000 1.010 1654 V HN 0.983 nan 8.190 nan 0.000 0.433 1655 S N 3.078 118.837 115.700 0.099 0.000 2.614 1655 S HA 0.646 5.116 4.470 0.001 0.000 0.275 1655 S C 0.259 174.862 174.600 0.005 0.000 1.161 1655 S CA 0.554 58.787 58.200 0.055 0.000 0.969 1655 S CB 1.235 64.480 63.200 0.074 0.000 1.059 1655 S HN 2.318 nan 8.310 nan 0.000 0.482 1656 G N 3.029 111.817 108.800 -0.019 0.000 2.141 1656 G HA2 -0.158 3.802 3.960 0.001 0.000 0.231 1656 G HA3 -0.158 3.802 3.960 0.001 0.000 0.231 1656 G C -0.180 174.671 174.900 -0.081 0.000 0.984 1656 G CA 0.168 45.241 45.100 -0.045 0.000 0.660 1656 G HN 0.788 nan 8.290 nan 0.000 0.525 1657 L N 1.459 122.626 121.223 -0.093 0.000 2.357 1657 L HA 0.568 4.909 4.340 0.001 0.000 0.273 1657 L C 1.532 178.345 176.870 -0.095 0.000 1.080 1657 L CA 0.002 54.752 54.840 -0.150 0.000 0.803 1657 L CB 1.346 43.308 42.059 -0.162 0.000 1.174 1657 L HN 0.410 nan 8.230 nan 0.000 0.443 1658 T N -0.854 113.641 114.554 -0.097 0.000 2.828 1658 T HA 0.211 4.561 4.350 0.001 0.000 0.290 1658 T C -1.827 172.865 174.700 -0.013 0.000 1.019 1658 T CA -1.447 60.621 62.100 -0.054 0.000 1.031 1658 T CB 1.409 70.252 68.868 -0.042 0.000 1.001 1658 T HN 0.338 nan 8.240 nan 0.000 0.531 1659 P HA -0.138 nan 4.420 nan 0.000 0.215 1659 P C 1.641 179.000 177.300 0.098 0.000 1.153 1659 P CA 1.263 64.390 63.100 0.044 0.000 0.853 1659 P CB -0.017 31.685 31.700 0.003 0.000 0.788 1660 E N 0.390 120.620 120.200 0.051 0.000 2.150 1660 E HA -0.198 4.153 4.350 0.001 0.000 0.193 1660 E C 1.626 178.261 176.600 0.058 0.000 0.985 1660 E CA 1.156 57.588 56.400 0.053 0.000 0.814 1660 E CB -0.915 28.806 29.700 0.034 0.000 0.752 1660 E HN 0.395 nan 8.360 nan 0.000 0.466 1661 E N 0.249 120.462 120.200 0.022 0.000 2.107 1661 E HA -0.113 4.238 4.350 0.001 0.000 0.191 1661 E C 1.858 178.441 176.600 -0.028 0.000 0.982 1661 E CA 0.773 57.146 56.400 -0.045 0.000 0.809 1661 E CB -0.292 29.239 29.700 -0.281 0.000 0.756 1661 E HN 0.247 nan 8.360 nan 0.000 0.459 1662 F N 1.230 121.120 119.950 -0.101 0.000 2.234 1662 F HA -0.140 4.388 4.527 0.000 0.000 0.299 1662 F C 2.050 177.882 175.800 0.053 0.000 1.087 1662 F CA 1.005 58.981 58.000 -0.040 0.000 1.340 1662 F CB 0.102 39.075 39.000 -0.045 0.000 1.031 1662 F HN -0.076 nan 8.300 nan 0.000 0.500 1663 M N -0.111 119.527 119.600 0.063 0.000 2.476 1663 M HA -0.074 4.406 4.480 0.001 0.000 0.262 1663 M C 2.198 178.521 176.300 0.039 0.000 1.079 1663 M CA 0.824 56.145 55.300 0.035 0.000 1.104 1663 M CB -1.221 31.434 32.600 0.092 0.000 1.409 1663 M HN 0.275 nan 8.290 nan 0.000 0.467 1664 L N -0.621 120.624 121.223 0.038 0.000 2.072 1664 L HA -0.143 4.197 4.340 0.001 0.000 0.205 1664 L C 2.105 179.001 176.870 0.044 0.000 1.079 1664 L CA 1.131 56.004 54.840 0.055 0.000 0.752 1664 L CB -0.168 41.956 42.059 0.109 0.000 0.906 1664 L HN 0.071 nan 8.230 nan 0.000 0.436 1665 V N -1.217 118.704 119.914 0.012 0.000 2.453 1665 V HA -0.309 3.812 4.120 0.001 0.000 0.247 1665 V C 2.143 178.222 176.094 -0.026 0.000 1.048 1665 V CA 1.445 63.764 62.300 0.031 0.000 1.049 1665 V CB -0.872 30.953 31.823 0.003 0.000 0.672 1665 V HN 0.428 nan 8.190 nan 0.000 0.457 1666 Y N 1.442 121.550 120.300 -0.320 0.000 2.145 1666 Y HA -0.222 4.329 4.550 0.001 0.000 0.286 1666 Y C 2.508 178.329 175.900 -0.131 0.000 1.145 1666 Y CA 1.833 59.757 58.100 -0.292 0.000 1.148 1666 Y CB -0.191 38.048 38.460 -0.369 0.000 0.981 1666 Y HN 0.128 nan 8.280 nan 0.000 0.507 1667 K N -0.890 119.469 120.400 -0.069 0.000 2.097 1667 K HA -0.188 4.133 4.320 0.001 0.000 0.206 1667 K C 2.003 178.544 176.600 -0.098 0.000 1.049 1667 K CA 1.612 57.838 56.287 -0.101 0.000 0.933 1667 K CB -0.540 31.968 32.500 0.013 0.000 0.717 1667 K HN 0.364 nan 8.250 nan 0.000 0.442 1668 F N 1.563 121.402 119.950 -0.184 0.000 2.171 1668 F HA -0.133 4.394 4.527 0.001 0.000 0.300 1668 F C 2.043 177.718 175.800 -0.207 0.000 1.090 1668 F CA 1.262 59.141 58.000 -0.202 0.000 1.293 1668 F CB -0.343 38.483 39.000 -0.290 0.000 1.013 1668 F HN -0.056 nan 8.300 nan 0.000 0.486 1669 A N 0.653 123.240 122.820 -0.388 0.000 1.969 1669 A HA -0.069 4.251 4.320 0.001 0.000 0.218 1669 A C 2.409 179.749 177.584 -0.407 0.000 1.169 1669 A CA 2.008 53.780 52.037 -0.441 0.000 0.635 1669 A CB -1.252 17.598 19.000 -0.250 0.000 0.810 1669 A HN 0.450 nan 8.150 nan 0.000 0.445 1670 R N -0.816 119.428 120.500 -0.427 0.000 2.066 1670 R HA -0.044 4.296 4.340 0.001 0.000 0.232 1670 R C 2.509 178.526 176.300 -0.472 0.000 1.131 1670 R CA 2.574 58.430 56.100 -0.408 0.000 0.955 1670 R CB -1.722 28.337 30.300 -0.402 0.000 0.851 1670 R HN 0.733 nan 8.270 nan 0.000 0.432 1671 K N 0.690 120.865 120.400 -0.375 0.000 2.280 1671 K HA -0.111 4.209 4.320 0.001 0.000 0.202 1671 K C 1.653 177.916 176.600 -0.562 0.000 1.047 1671 K CA 1.570 57.626 56.287 -0.386 0.000 0.942 1671 K CB -0.603 31.787 32.500 -0.184 0.000 0.739 1671 K HN 0.892 nan 8.250 nan 0.000 0.457 1672 H N -1.818 116.890 119.070 -0.603 0.000 2.784 1672 H HA 0.114 4.670 4.556 0.001 0.000 0.273 1672 H C -0.593 174.542 175.328 -0.322 0.000 1.112 1672 H CA -0.321 55.436 56.048 -0.485 0.000 1.162 1672 H CB 0.521 29.892 29.762 -0.651 0.000 1.586 1672 H HN 0.611 nan 8.280 nan 0.000 0.548 1673 H N 0.027 119.004 119.070 -0.156 0.000 2.713 1673 H HA -0.138 4.419 4.556 0.001 0.000 0.311 1673 H C 0.091 175.353 175.328 -0.111 0.000 1.175 1673 H CA 0.684 56.656 56.048 -0.126 0.000 1.143 1673 H CB -2.230 27.476 29.762 -0.094 0.000 1.434 1673 H HN 0.433 nan 8.280 nan 0.000 0.418 1674 I N 0.977 121.491 120.570 -0.094 0.000 2.396 1674 I HA 0.076 4.247 4.170 0.001 0.000 0.292 1674 I C 1.044 177.138 176.117 -0.039 0.000 0.999 1674 I CA -0.270 60.984 61.300 -0.077 0.000 1.310 1674 I CB 1.404 39.306 38.000 -0.163 0.000 1.404 1674 I HN -0.030 nan 8.210 nan 0.000 0.496 1675 T N 7.457 122.021 114.554 0.017 0.000 2.769 1675 T HA 0.281 4.632 4.350 0.001 0.000 0.293 1675 T C -0.346 174.397 174.700 0.071 0.000 0.931 1675 T CA -0.004 62.124 62.100 0.047 0.000 1.139 1675 T CB 0.093 69.001 68.868 0.066 0.000 0.881 1675 T HN 0.295 nan 8.240 nan 0.000 0.532 1676 L N 4.615 125.889 121.223 0.085 0.000 2.333 1676 L HA 0.722 5.063 4.340 0.001 0.000 0.280 1676 L C 0.064 177.043 176.870 0.183 0.000 1.004 1676 L CA -0.191 54.732 54.840 0.137 0.000 0.820 1676 L CB 1.905 44.038 42.059 0.122 0.000 1.247 1676 L HN 0.596 nan 8.230 nan 0.000 0.416 1677 T N 1.622 116.289 114.554 0.190 0.000 2.930 1677 T HA 0.321 4.672 4.350 0.001 0.000 0.290 1677 T C 0.666 175.486 174.700 0.201 0.000 1.052 1677 T CA -0.283 61.924 62.100 0.179 0.000 1.017 1677 T CB 1.261 70.211 68.868 0.137 0.000 1.137 1677 T HN 0.800 nan 8.240 nan 0.000 0.511 1678 N N 2.219 121.011 118.700 0.153 0.000 2.392 1678 N HA 0.121 4.862 4.740 0.001 0.000 0.177 1678 N C 0.167 175.730 175.510 0.088 0.000 1.066 1678 N CA 0.137 53.252 53.050 0.109 0.000 0.895 1678 N CB 0.007 38.517 38.487 0.039 0.000 0.988 1678 N HN 0.517 nan 8.380 nan 0.000 0.457 1679 L N 0.779 122.059 121.223 0.096 0.000 2.341 1679 L HA 0.495 4.836 4.340 0.001 0.000 0.267 1679 L C -0.199 176.749 176.870 0.130 0.000 1.009 1679 L CA -1.028 53.871 54.840 0.099 0.000 0.819 1679 L CB 2.845 44.946 42.059 0.069 0.000 1.323 1679 L HN -0.072 nan 8.230 nan 0.000 0.425 1680 I N 1.135 121.802 120.570 0.163 0.000 2.634 1680 I HA 0.156 4.327 4.170 0.001 0.000 0.284 1680 I C 0.452 176.709 176.117 0.233 0.000 1.124 1680 I CA 0.676 62.102 61.300 0.209 0.000 1.417 1680 I CB 1.315 39.462 38.000 0.245 0.000 1.396 1680 I HN 0.707 nan 8.210 nan 0.000 0.571 1681 T N 1.988 116.683 114.554 0.236 0.000 2.831 1681 T HA 0.473 4.824 4.350 0.001 0.000 0.287 1681 T C 0.825 175.708 174.700 0.304 0.000 1.070 1681 T CA 0.152 62.386 62.100 0.224 0.000 1.010 1681 T CB 1.443 70.381 68.868 0.117 0.000 1.264 1681 T HN 0.579 nan 8.240 nan 0.000 0.532 1682 E N 0.167 120.532 120.200 0.276 0.000 2.106 1682 E HA -0.028 4.323 4.350 0.001 0.000 0.192 1682 E C 1.699 178.389 176.600 0.150 0.000 0.984 1682 E CA 1.788 58.338 56.400 0.250 0.000 0.806 1682 E CB -1.044 28.788 29.700 0.219 0.000 0.750 1682 E HN 0.875 nan 8.360 nan 0.000 0.458 1683 E N 0.098 120.374 120.200 0.126 0.000 2.347 1683 E HA 0.027 4.378 4.350 0.001 0.000 0.196 1683 E C 0.547 177.216 176.600 0.115 0.000 1.008 1683 E CA 0.600 57.062 56.400 0.103 0.000 0.852 1683 E CB 0.037 29.789 29.700 0.087 0.000 0.783 1683 E HN 0.385 nan 8.360 nan 0.000 0.505 1684 T N 0.149 114.783 114.554 0.134 0.000 2.888 1684 T HA 0.036 4.386 4.350 0.001 0.000 0.301 1684 T C 1.311 176.092 174.700 0.134 0.000 1.001 1684 T CA 0.681 62.869 62.100 0.147 0.000 1.147 1684 T CB 1.163 70.126 68.868 0.159 0.000 0.931 1684 T HN 0.296 nan 8.240 nan 0.000 0.541 1685 T N -0.032 114.634 114.554 0.187 0.000 3.000 1685 T HA 0.150 4.500 4.350 0.001 0.000 0.248 1685 T C 0.269 175.027 174.700 0.097 0.000 1.034 1685 T CA 0.117 62.319 62.100 0.171 0.000 1.060 1685 T CB 0.032 69.081 68.868 0.301 0.000 0.983 1685 T HN 0.585 nan 8.240 nan 0.000 0.482 1686 H N 0.317 119.469 119.070 0.138 0.000 2.609 1686 H HA 0.672 5.229 4.556 0.001 0.000 0.344 1686 H C -1.289 174.116 175.328 0.128 0.000 1.040 1686 H CA -0.674 55.454 56.048 0.133 0.000 1.216 1686 H CB 1.991 31.812 29.762 0.099 0.000 1.529 1686 H HN 0.035 nan 8.280 nan 0.000 0.519 1687 V N 4.533 124.560 119.914 0.188 0.000 2.347 1687 V HA 0.191 4.312 4.120 0.001 0.000 0.280 1687 V C -0.175 176.033 176.094 0.190 0.000 1.021 1687 V CA -0.787 61.619 62.300 0.177 0.000 0.847 1687 V CB 1.339 33.241 31.823 0.131 0.000 0.990 1687 V HN 0.523 nan 8.190 nan 0.000 0.444 1688 V N 6.435 126.481 119.914 0.222 0.000 2.304 1688 V HA 0.336 4.457 4.120 0.001 0.000 0.262 1688 V C 0.297 176.505 176.094 0.191 0.000 1.061 1688 V CA -0.243 62.203 62.300 0.243 0.000 0.872 1688 V CB 0.811 32.829 31.823 0.324 0.000 1.077 1688 V HN 0.703 nan 8.190 nan 0.000 0.480 1689 M N 3.938 123.644 119.600 0.177 0.000 2.233 1689 M HA 0.378 4.859 4.480 0.001 0.000 0.355 1689 M C -0.009 176.363 176.300 0.119 0.000 1.191 1689 M CA -0.856 54.516 55.300 0.120 0.000 1.101 1689 M CB 1.120 33.783 32.600 0.104 0.000 1.592 1689 M HN 0.526 nan 8.290 nan 0.000 0.461 1690 K N 2.439 122.864 120.400 0.041 0.000 2.349 1690 K HA 0.271 4.592 4.320 0.001 0.000 0.288 1690 K C -0.210 176.411 176.600 0.035 0.000 1.058 1690 K CA 0.058 56.359 56.287 0.022 0.000 0.953 1690 K CB 0.477 32.940 32.500 -0.062 0.000 0.997 1690 K HN 0.835 nan 8.250 nan 0.000 0.477 1691 T N 0.286 114.887 114.554 0.079 0.000 2.858 1691 T HA 0.441 4.791 4.350 0.001 0.000 0.285 1691 T C -0.295 174.473 174.700 0.113 0.000 1.052 1691 T CA -0.879 61.289 62.100 0.112 0.000 1.009 1691 T CB 1.001 70.017 68.868 0.247 0.000 1.241 1691 T HN 0.614 nan 8.240 nan 0.000 0.542 1692 D N 0.101 120.575 120.400 0.124 0.000 2.453 1692 D HA 0.496 5.136 4.640 0.001 0.000 0.282 1692 D C 1.689 178.090 176.300 0.169 0.000 1.222 1692 D CA -0.259 53.829 54.000 0.146 0.000 1.079 1692 D CB -0.164 40.670 40.800 0.057 0.000 1.128 1692 D HN 0.693 nan 8.370 nan 0.000 0.568 1693 A N -0.745 122.076 122.820 0.002 0.000 1.930 1693 A HA -0.130 4.191 4.320 0.001 0.000 0.217 1693 A C 1.800 179.053 177.584 -0.552 0.000 1.175 1693 A CA 1.227 53.061 52.037 -0.338 0.000 0.627 1693 A CB -0.844 18.003 19.000 -0.256 0.000 0.815 1693 A HN 0.606 nan 8.150 nan 0.000 0.443 1694 E N -1.521 118.519 120.200 -0.267 0.000 2.463 1694 E HA 0.200 4.551 4.350 0.001 0.000 0.191 1694 E C -0.724 175.863 176.600 -0.021 0.000 1.083 1694 E CA -0.300 56.003 56.400 -0.162 0.000 0.872 1694 E CB -0.509 29.164 29.700 -0.044 0.000 0.966 1694 E HN 0.524 nan 8.360 nan 0.000 0.491 1695 F N -1.148 118.854 119.950 0.088 0.000 3.040 1695 F HA -0.230 4.297 4.527 0.001 0.000 0.298 1695 F C -0.652 175.181 175.800 0.056 0.000 0.948 1695 F CA -0.297 57.765 58.000 0.104 0.000 1.022 1695 F CB -1.694 37.352 39.000 0.077 0.000 1.023 1695 F HN -0.146 nan 8.300 nan 0.000 0.742 1696 V N 0.023 120.029 119.914 0.154 0.000 2.448 1696 V HA 0.599 4.719 4.120 0.001 0.000 0.295 1696 V C 0.458 176.564 176.094 0.020 0.000 1.025 1696 V CA -0.637 61.705 62.300 0.070 0.000 0.859 1696 V CB 1.655 33.507 31.823 0.049 0.000 0.988 1696 V HN 0.500 nan 8.190 nan 0.000 0.431 1697 C N 2.429 121.686 119.300 -0.072 0.000 2.710 1697 C HA 0.810 5.270 4.460 0.001 0.000 0.367 1697 C C -0.003 174.851 174.990 -0.227 0.000 1.315 1697 C CA -0.845 58.082 59.018 -0.152 0.000 1.764 1697 C CB 1.286 28.887 27.740 -0.232 0.000 2.182 1697 C HN 0.871 nan 8.230 nan 0.000 0.491 1698 E N -0.287 119.779 120.200 -0.223 0.000 2.250 1698 E HA 0.390 4.741 4.350 0.001 0.000 0.265 1698 E C -0.682 175.705 176.600 -0.355 0.000 1.033 1698 E CA -0.545 55.731 56.400 -0.206 0.000 0.888 1698 E CB 0.833 30.474 29.700 -0.100 0.000 1.151 1698 E HN 0.478 nan 8.360 nan 0.000 0.412 1699 R N 1.245 121.598 120.500 -0.245 0.000 2.220 1699 R HA 0.141 4.481 4.340 0.001 0.000 0.340 1699 R C -0.313 175.882 176.300 -0.176 0.000 1.076 1699 R CA 0.037 55.965 56.100 -0.288 0.000 0.920 1699 R CB 0.323 30.532 30.300 -0.151 0.000 1.062 1699 R HN 0.475 nan 8.270 nan 0.000 0.469 1700 T N -0.318 114.143 114.554 -0.155 0.000 2.949 1700 T HA 0.191 4.541 4.350 0.001 0.000 0.287 1700 T C 0.928 175.660 174.700 0.054 0.000 1.034 1700 T CA -1.018 61.079 62.100 -0.005 0.000 1.018 1700 T CB 1.160 70.043 68.868 0.025 0.000 1.135 1700 T HN 0.315 nan 8.240 nan 0.000 0.532 1701 L N 0.828 122.170 121.223 0.199 0.000 2.042 1701 L HA 0.082 4.423 4.340 0.001 0.000 0.210 1701 L C 2.518 179.521 176.870 0.222 0.000 1.076 1701 L CA 1.855 56.878 54.840 0.305 0.000 0.749 1701 L CB -0.961 41.243 42.059 0.241 0.000 0.893 1701 L HN 0.786 nan 8.230 nan 0.000 0.432 1702 K N -1.844 118.652 120.400 0.160 0.000 2.152 1702 K HA -0.261 4.060 4.320 0.001 0.000 0.206 1702 K C 2.133 178.808 176.600 0.125 0.000 1.048 1702 K CA 1.875 58.246 56.287 0.140 0.000 0.933 1702 K CB -0.386 32.192 32.500 0.130 0.000 0.721 1702 K HN 0.447 nan 8.250 nan 0.000 0.447 1703 Y N 0.161 120.430 120.300 -0.053 0.000 2.220 1703 Y HA -0.153 4.398 4.550 0.001 0.000 0.291 1703 Y C 1.585 177.424 175.900 -0.102 0.000 1.129 1703 Y CA 1.344 59.369 58.100 -0.125 0.000 1.161 1703 Y CB -0.387 37.926 38.460 -0.245 0.000 0.997 1703 Y HN -0.037 nan 8.280 nan 0.000 0.522 1704 F N -0.214 119.675 119.950 -0.102 0.000 2.102 1704 F HA -0.240 4.288 4.527 0.001 0.000 0.298 1704 F C 2.256 177.938 175.800 -0.197 0.000 1.105 1704 F CA 1.175 59.060 58.000 -0.191 0.000 1.239 1704 F CB -0.439 38.534 39.000 -0.045 0.000 0.991 1704 F HN 0.009 nan 8.300 nan 0.000 0.474 1705 L N -0.485 120.773 121.223 0.060 0.000 2.201 1705 L HA -0.098 4.243 4.340 0.001 0.000 0.212 1705 L C 2.687 179.465 176.870 -0.153 0.000 1.105 1705 L CA 1.049 55.828 54.840 -0.101 0.000 0.775 1705 L CB -1.159 40.869 42.059 -0.052 0.000 0.913 1705 L HN 0.235 nan 8.230 nan 0.000 0.440 1706 G N 0.379 109.118 108.800 -0.102 0.000 2.404 1706 G HA2 -0.178 3.783 3.960 0.001 0.000 0.215 1706 G HA3 -0.178 3.783 3.960 0.001 0.000 0.215 1706 G C 1.570 176.352 174.900 -0.197 0.000 1.174 1706 G CA 0.464 45.495 45.100 -0.115 0.000 0.780 1706 G HN 0.229 nan 8.290 nan 0.000 0.537 1707 I N 1.498 121.921 120.570 -0.245 0.000 2.142 1707 I HA -0.164 4.006 4.170 0.001 0.000 0.240 1707 I C 3.319 179.281 176.117 -0.258 0.000 1.078 1707 I CA 1.069 62.200 61.300 -0.282 0.000 1.343 1707 I CB -0.308 37.526 38.000 -0.277 0.000 1.046 1707 I HN 0.225 nan 8.210 nan 0.000 0.405 1708 A N 0.765 123.488 122.820 -0.161 0.000 1.986 1708 A HA -0.180 4.141 4.320 0.001 0.000 0.220 1708 A C 2.293 179.754 177.584 -0.205 0.000 1.171 1708 A CA 2.095 54.054 52.037 -0.129 0.000 0.640 1708 A CB -1.329 17.567 19.000 -0.173 0.000 0.811 1708 A HN 0.529 nan 8.150 nan 0.000 0.451 1709 G N -2.310 106.338 108.800 -0.253 0.000 2.880 1709 G HA2 0.360 4.321 3.960 0.001 0.000 0.209 1709 G HA3 0.360 4.321 3.960 0.001 0.000 0.209 1709 G C 1.167 175.931 174.900 -0.226 0.000 1.157 1709 G CA 0.519 45.480 45.100 -0.232 0.000 0.779 1709 G HN 1.651 nan 8.290 nan 0.000 0.539 1710 G N -0.194 108.427 108.800 -0.298 0.000 2.160 1710 G HA2 -0.282 3.678 3.960 0.001 0.000 0.251 1710 G HA3 -0.282 3.678 3.960 0.001 0.000 0.251 1710 G C 0.459 175.144 174.900 -0.358 0.000 1.008 1710 G CA 0.655 45.535 45.100 -0.367 0.000 0.724 1710 G HN 0.609 nan 8.290 nan 0.000 0.514 1711 K N -1.433 118.794 120.400 -0.289 0.000 2.132 1711 K HA 0.408 4.728 4.320 0.001 0.000 0.240 1711 K C 0.256 176.661 176.600 -0.325 0.000 1.036 1711 K CA -0.530 55.603 56.287 -0.256 0.000 0.888 1711 K CB 0.334 32.757 32.500 -0.128 0.000 1.071 1711 K HN 0.265 nan 8.250 nan 0.000 0.502 1712 W N 1.374 122.442 121.300 -0.386 0.000 2.546 1712 W HA 0.181 4.842 4.660 0.001 0.000 0.323 1712 W C -0.672 175.673 176.519 -0.290 0.000 1.272 1712 W CA -0.643 56.432 57.345 -0.451 0.000 1.404 1712 W CB 0.523 29.485 29.460 -0.830 0.000 1.411 1712 W HN 0.032 nan 8.180 nan 0.000 0.480 1713 V N 6.719 126.676 119.914 0.073 0.000 2.334 1713 V HA 0.248 4.369 4.120 0.001 0.000 0.267 1713 V C -0.003 176.158 176.094 0.111 0.000 1.040 1713 V CA -0.629 61.725 62.300 0.090 0.000 0.866 1713 V CB 0.474 32.339 31.823 0.071 0.000 1.019 1713 V HN 0.182 nan 8.190 nan 0.000 0.468 1714 V N 4.023 123.988 119.914 0.085 0.000 2.656 1714 V HA 0.452 4.573 4.120 0.001 0.000 0.307 1714 V C 0.369 176.545 176.094 0.137 0.000 1.051 1714 V CA -0.465 61.838 62.300 0.005 0.000 0.893 1714 V CB 2.456 34.111 31.823 -0.280 0.000 0.999 1714 V HN 0.858 nan 8.190 nan 0.000 0.426 1715 S N 3.072 118.899 115.700 0.213 0.000 2.573 1715 S HA 0.060 4.531 4.470 0.001 0.000 0.277 1715 S C 0.935 175.762 174.600 0.377 0.000 1.346 1715 S CA 0.263 58.687 58.200 0.374 0.000 1.034 1715 S CB 0.249 63.863 63.200 0.690 0.000 0.879 1715 S HN 0.760 nan 8.310 nan 0.000 0.528 1716 Y N 3.740 124.127 120.300 0.145 0.000 2.333 1716 Y HA -0.102 4.449 4.550 0.000 0.000 0.290 1716 Y C 1.381 177.264 175.900 -0.028 0.000 1.144 1716 Y CA 1.432 59.540 58.100 0.013 0.000 1.228 1716 Y CB -0.281 38.114 38.460 -0.108 0.000 0.985 1716 Y HN 0.815 nan 8.280 nan 0.000 0.542 1717 F N -1.127 118.834 119.950 0.019 0.000 2.250 1717 F HA -0.273 4.254 4.527 0.001 0.000 0.301 1717 F C 2.063 177.679 175.800 -0.306 0.000 1.077 1717 F CA 1.128 59.090 58.000 -0.063 0.000 1.348 1717 F CB -0.514 38.678 39.000 0.320 0.000 1.040 1717 F HN 0.327 nan 8.300 nan 0.000 0.509 1718 W N 0.439 121.493 121.300 -0.411 0.000 2.342 1718 W HA -0.202 4.458 4.660 0.001 0.000 0.297 1718 W C 1.882 177.903 176.519 -0.831 0.000 1.213 1718 W CA 1.605 58.323 57.345 -1.045 0.000 1.251 1718 W CB -0.616 28.494 29.460 -0.585 0.000 1.136 1718 W HN -0.200 nan 8.180 nan 0.000 0.526 1719 V N 0.630 120.035 119.914 -0.848 0.000 2.346 1719 V HA -0.256 3.864 4.120 0.001 0.000 0.244 1719 V C 2.667 178.164 176.094 -0.995 0.000 1.037 1719 V CA 2.514 64.046 62.300 -1.281 0.000 1.029 1719 V CB -1.398 29.849 31.823 -0.959 0.000 0.663 1719 V HN 0.402 nan 8.190 nan 0.000 0.454 1720 T N -1.640 112.456 114.554 -0.764 0.000 2.746 1720 T HA -0.295 4.056 4.350 0.001 0.000 0.267 1720 T C 1.826 176.325 174.700 -0.335 0.000 1.039 1720 T CA 1.866 63.663 62.100 -0.505 0.000 1.142 1720 T CB -0.335 68.265 68.868 -0.447 0.000 0.866 1720 T HN 0.332 nan 8.240 nan 0.000 0.444 1721 Q N 0.761 120.380 119.800 -0.302 0.000 2.297 1721 Q HA 0.140 4.481 4.340 0.001 0.000 0.204 1721 Q C 2.430 178.273 176.000 -0.261 0.000 0.962 1721 Q CA 1.101 56.793 55.803 -0.184 0.000 0.879 1721 Q CB -0.491 28.236 28.738 -0.018 0.000 0.947 1721 Q HN 0.588 nan 8.270 nan 0.000 0.462 1722 S N -0.569 114.840 115.700 -0.484 0.000 2.436 1722 S HA 0.060 4.531 4.470 0.001 0.000 0.228 1722 S C 1.583 176.018 174.600 -0.274 0.000 1.014 1722 S CA 0.426 58.368 58.200 -0.430 0.000 0.950 1722 S CB -0.009 62.745 63.200 -0.743 0.000 0.784 1722 S HN 0.383 nan 8.310 nan 0.000 0.504 1723 I N 1.828 122.202 120.570 -0.326 0.000 2.406 1723 I HA -0.134 4.036 4.170 0.001 0.000 0.249 1723 I C 2.852 178.907 176.117 -0.104 0.000 1.122 1723 I CA 1.339 62.532 61.300 -0.179 0.000 1.431 1723 I CB -0.523 37.347 38.000 -0.217 0.000 1.087 1723 I HN 0.322 nan 8.210 nan 0.000 0.424 1724 K N 0.597 120.929 120.400 -0.112 0.000 2.217 1724 K HA -0.078 4.243 4.320 0.001 0.000 0.202 1724 K C 1.624 178.199 176.600 -0.041 0.000 1.051 1724 K CA 1.053 57.302 56.287 -0.063 0.000 0.952 1724 K CB -0.508 31.961 32.500 -0.052 0.000 0.736 1724 K HN 0.472 nan 8.250 nan 0.000 0.453 1725 E N -1.500 118.671 120.200 -0.048 0.000 2.481 1725 E HA 0.139 4.490 4.350 0.001 0.000 0.198 1725 E C 0.936 177.529 176.600 -0.013 0.000 1.027 1725 E CA 0.327 56.714 56.400 -0.021 0.000 0.900 1725 E CB 0.512 30.207 29.700 -0.008 0.000 0.993 1725 E HN 0.495 nan 8.360 nan 0.000 0.482 1726 R N -0.449 120.042 120.500 -0.015 0.000 4.000 1726 R HA -0.235 4.106 4.340 0.001 0.000 0.348 1726 R C 0.250 176.566 176.300 0.026 0.000 1.204 1726 R CA 1.970 58.074 56.100 0.006 0.000 0.987 1726 R CB -3.088 27.210 30.300 -0.004 0.000 1.446 1726 R HN 0.308 nan 8.270 nan 0.000 0.555 1727 K N -0.254 120.164 120.400 0.031 0.000 2.422 1727 K HA 0.848 5.168 4.320 0.001 0.000 0.251 1727 K C 0.033 176.672 176.600 0.066 0.000 0.933 1727 K CA -0.101 56.221 56.287 0.057 0.000 0.798 1727 K CB 1.629 34.153 32.500 0.040 0.000 1.238 1727 K HN 0.630 nan 8.250 nan 0.000 0.428 1728 M N 4.749 124.431 119.600 0.137 0.000 2.455 1728 M HA 0.245 4.726 4.480 0.001 0.000 0.331 1728 M C -0.678 175.664 176.300 0.069 0.000 1.481 1728 M CA -0.312 55.031 55.300 0.071 0.000 1.362 1728 M CB -0.936 31.763 32.600 0.164 0.000 1.564 1728 M HN 0.645 nan 8.290 nan 0.000 0.458 1729 L N 3.176 124.399 121.223 -0.001 0.000 2.466 1729 L HA 0.220 4.560 4.340 0.001 0.000 0.257 1729 L C 0.760 177.856 176.870 0.376 0.000 1.189 1729 L CA -0.602 54.334 54.840 0.160 0.000 0.813 1729 L CB 0.041 42.198 42.059 0.163 0.000 1.118 1729 L HN 0.576 nan 8.230 nan 0.000 0.471 1730 N N 0.330 119.227 118.700 0.330 0.000 2.497 1730 N HA -0.009 4.732 4.740 0.001 0.000 0.268 1730 N C 0.564 176.162 175.510 0.147 0.000 1.171 1730 N CA 0.100 53.292 53.050 0.237 0.000 0.948 1730 N CB 1.067 39.657 38.487 0.171 0.000 1.069 1730 N HN 0.486 nan 8.380 nan 0.000 0.460 1731 E N 1.291 121.301 120.200 -0.317 0.000 2.204 1731 E HA -0.169 4.182 4.350 0.001 0.000 0.195 1731 E C 0.935 177.056 176.600 -0.799 0.000 0.990 1731 E CA 1.269 57.040 56.400 -1.049 0.000 0.821 1731 E CB -0.147 28.327 29.700 -2.043 0.000 0.750 1731 E HN 0.667 nan 8.360 nan 0.000 0.477 1732 H N -0.004 118.813 119.070 -0.423 0.000 2.421 1732 H HA -0.070 4.487 4.556 0.001 0.000 0.298 1732 H C 1.174 176.427 175.328 -0.124 0.000 1.087 1732 H CA 1.403 57.402 56.048 -0.082 0.000 1.330 1732 H CB 0.250 30.053 29.762 0.069 0.000 1.388 1732 H HN 0.078 nan 8.280 nan 0.000 0.526 1733 D N -0.794 119.588 120.400 -0.030 0.000 2.347 1733 D HA -0.049 4.591 4.640 0.001 0.000 0.215 1733 D C 0.132 176.016 176.300 -0.693 0.000 0.976 1733 D CA 0.745 54.573 54.000 -0.288 0.000 0.884 1733 D CB 0.273 40.900 40.800 -0.289 0.000 0.915 1733 D HN 0.379 nan 8.370 nan 0.000 0.526 1734 F N 0.253 119.982 119.950 -0.367 0.000 2.772 1734 F HA 0.182 4.710 4.527 0.001 0.000 0.316 1734 F C 0.735 176.193 175.800 -0.569 0.000 1.114 1734 F CA -0.619 57.053 58.000 -0.547 0.000 1.191 1734 F CB 0.589 39.511 39.000 -0.130 0.000 1.065 1734 F HN -0.299 nan 8.300 nan 0.000 0.534 1735 E N 2.220 122.230 120.200 -0.316 0.000 2.414 1735 E HA 0.165 4.516 4.350 0.001 0.000 0.263 1735 E C 0.134 176.629 176.600 -0.175 0.000 1.000 1735 E CA -0.327 55.988 56.400 -0.141 0.000 0.914 1735 E CB 1.124 30.838 29.700 0.023 0.000 0.948 1735 E HN 0.121 nan 8.360 nan 0.000 0.444 1736 V N 2.848 122.756 119.914 -0.010 0.000 2.673 1736 V HA 0.273 4.394 4.120 0.001 0.000 0.303 1736 V C 0.876 176.989 176.094 0.031 0.000 1.046 1736 V CA 0.910 63.258 62.300 0.080 0.000 1.126 1736 V CB 1.170 33.081 31.823 0.147 0.000 0.934 1736 V HN 0.809 nan 8.190 nan 0.000 0.487 1737 R N 3.029 123.570 120.500 0.069 0.000 2.334 1737 R HA 0.658 4.999 4.340 0.001 0.000 0.216 1737 R C 1.055 177.285 176.300 -0.115 0.000 0.905 1737 R CA 0.941 57.042 56.100 0.002 0.000 1.064 1737 R CB -0.464 29.887 30.300 0.086 0.000 1.046 1737 R HN 2.442 nan 8.270 nan 0.000 0.508 1738 G N -0.116 108.607 108.800 -0.128 0.000 2.368 1738 G HA2 0.321 4.282 3.960 0.001 0.000 0.302 1738 G HA3 0.321 4.282 3.960 0.001 0.000 0.302 1738 G C -2.120 172.784 174.900 0.007 0.000 1.329 1738 G CA -0.141 44.793 45.100 -0.278 0.000 0.935 1738 G HN 0.685 nan 8.290 nan 0.000 0.590 1739 D N -1.765 118.762 120.400 0.212 0.000 2.423 1739 D HA 0.551 5.191 4.640 0.001 0.000 0.235 1739 D C 0.939 177.300 176.300 0.102 0.000 1.011 1739 D CA -0.511 53.532 54.000 0.071 0.000 0.963 1739 D CB 2.089 42.896 40.800 0.011 0.000 1.349 1739 D HN 0.631 nan 8.370 nan 0.000 0.508 1740 V N 1.236 121.164 119.914 0.022 0.000 3.026 1740 V HA -0.119 4.002 4.120 0.001 0.000 0.265 1740 V C 1.194 177.326 176.094 0.063 0.000 1.121 1740 V CA 1.295 63.617 62.300 0.038 0.000 1.142 1740 V CB -0.173 31.655 31.823 0.008 0.000 0.730 1740 V HN 0.617 nan 8.190 nan 0.000 0.503 1741 V N -0.539 119.426 119.914 0.085 0.000 3.048 1741 V HA 0.083 4.204 4.120 0.001 0.000 0.241 1741 V C 1.929 178.084 176.094 0.102 0.000 1.129 1741 V CA 1.268 63.626 62.300 0.097 0.000 1.128 1741 V CB -0.140 31.754 31.823 0.118 0.000 0.849 1741 V HN 0.498 nan 8.190 nan 0.000 0.475 1742 N N 0.317 119.085 118.700 0.114 0.000 2.349 1742 N HA 0.306 5.047 4.740 0.001 0.000 0.180 1742 N C 0.700 176.242 175.510 0.053 0.000 1.024 1742 N CA 1.329 54.399 53.050 0.034 0.000 0.869 1742 N CB 0.351 38.768 38.487 -0.118 0.000 1.022 1742 N HN 0.488 nan 8.380 nan 0.000 0.433 1743 G N -0.814 108.119 108.800 0.221 0.000 2.633 1743 G HA2 0.214 4.174 3.960 0.001 0.000 0.299 1743 G HA3 0.214 4.174 3.960 0.001 0.000 0.299 1743 G C -0.346 174.743 174.900 0.315 0.000 1.501 1743 G CA -0.712 44.558 45.100 0.282 0.000 0.887 1743 G HN -0.022 nan 8.290 nan 0.000 0.561 1744 R N 0.408 121.009 120.500 0.169 0.000 2.276 1744 R HA 0.047 4.387 4.340 0.001 0.000 0.203 1744 R C 0.793 177.140 176.300 0.078 0.000 1.017 1744 R CA 0.641 56.806 56.100 0.107 0.000 1.010 1744 R CB 0.303 30.648 30.300 0.075 0.000 0.900 1744 R HN 0.343 nan 8.270 nan 0.000 0.469 1745 N N 0.350 119.107 118.700 0.096 0.000 2.143 1745 N HA -0.044 4.696 4.740 0.001 0.000 0.229 1745 N C -0.674 174.868 175.510 0.055 0.000 1.294 1745 N CA -0.182 52.901 53.050 0.055 0.000 0.883 1745 N CB 0.417 38.940 38.487 0.061 0.000 1.148 1745 N HN 0.315 nan 8.380 nan 0.000 0.511 1746 H N 0.207 119.319 119.070 0.070 0.000 2.929 1746 H HA 0.111 4.668 4.556 0.001 0.000 0.317 1746 H C -0.504 174.864 175.328 0.066 0.000 1.031 1746 H CA 0.407 56.496 56.048 0.067 0.000 1.466 1746 H CB 0.683 30.492 29.762 0.077 0.000 1.482 1746 H HN 0.024 nan 8.280 nan 0.000 0.561 1747 Q N 3.362 123.173 119.800 0.018 0.000 2.297 1747 Q HA 0.150 4.491 4.340 0.001 0.000 0.265 1747 Q C 1.904 177.892 176.000 -0.019 0.000 0.904 1747 Q CA 0.118 55.892 55.803 -0.049 0.000 0.969 1747 Q CB 0.399 29.127 28.738 -0.017 0.000 1.115 1747 Q HN 1.032 nan 8.270 nan 0.000 0.433 1748 G N 2.262 111.110 108.800 0.079 0.000 2.732 1748 G HA2 -0.297 3.664 3.960 0.001 0.000 0.222 1748 G HA3 -0.297 3.664 3.960 0.001 0.000 0.222 1748 G C -1.019 173.855 174.900 -0.044 0.000 1.203 1748 G CA 0.811 46.002 45.100 0.152 0.000 0.780 1748 G HN 0.381 nan 8.290 nan 0.000 0.621 1749 P HA -0.121 nan 4.420 nan 0.000 0.217 1749 P C 2.181 179.335 177.300 -0.244 0.000 1.162 1749 P CA 3.209 66.207 63.100 -0.170 0.000 0.901 1749 P CB -0.277 31.375 31.700 -0.079 0.000 0.793 1750 K N -0.321 119.968 120.400 -0.185 0.000 2.103 1750 K HA -0.051 4.270 4.320 0.001 0.000 0.204 1750 K C 2.325 178.799 176.600 -0.210 0.000 1.052 1750 K CA 2.010 58.169 56.287 -0.213 0.000 0.945 1750 K CB -1.953 30.477 32.500 -0.116 0.000 0.722 1750 K HN 0.217 nan 8.250 nan 0.000 0.443 1751 R N 0.455 120.863 120.500 -0.153 0.000 2.189 1751 R HA 0.398 4.739 4.340 0.001 0.000 0.223 1751 R C 2.646 178.786 176.300 -0.267 0.000 1.092 1751 R CA 1.681 57.712 56.100 -0.115 0.000 0.989 1751 R CB -1.196 29.109 30.300 0.009 0.000 0.876 1751 R HN 0.741 nan 8.270 nan 0.000 0.457 1752 A N 0.817 123.324 122.820 -0.521 0.000 1.970 1752 A HA 0.011 4.331 4.320 0.001 0.000 0.216 1752 A C 2.361 179.563 177.584 -0.635 0.000 1.170 1752 A CA 0.999 52.419 52.037 -1.029 0.000 0.645 1752 A CB -0.163 18.148 19.000 -1.148 0.000 0.816 1752 A HN 0.544 nan 8.150 nan 0.000 0.447 1753 R N -0.568 119.641 120.500 -0.485 0.000 2.073 1753 R HA -0.076 4.265 4.340 0.001 0.000 0.229 1753 R C 1.992 178.104 176.300 -0.314 0.000 1.120 1753 R CA 1.538 57.374 56.100 -0.440 0.000 0.967 1753 R CB -0.200 29.764 30.300 -0.560 0.000 0.862 1753 R HN 0.546 nan 8.270 nan 0.000 0.436 1754 E N 0.304 120.352 120.200 -0.253 0.000 2.216 1754 E HA -0.009 4.342 4.350 0.001 0.000 0.192 1754 E C -0.299 176.230 176.600 -0.118 0.000 0.988 1754 E CA 0.718 57.025 56.400 -0.156 0.000 0.834 1754 E CB 0.450 30.085 29.700 -0.109 0.000 0.772 1754 E HN 0.092 nan 8.360 nan 0.000 0.479 1755 S N -0.155 115.467 115.700 -0.131 0.000 2.475 1755 S HA 0.370 4.841 4.470 0.001 0.000 0.249 1755 S C 0.402 174.972 174.600 -0.050 0.000 1.298 1755 S CA -0.110 58.061 58.200 -0.048 0.000 1.125 1755 S CB 1.291 64.521 63.200 0.050 0.000 1.054 1755 S HN 0.268 nan 8.310 nan 0.000 0.484 1756 Q N 1.233 120.994 119.800 -0.065 0.000 2.431 1756 Q HA 0.180 4.521 4.340 0.001 0.000 0.244 1756 Q C 1.532 177.519 176.000 -0.022 0.000 0.880 1756 Q CA 0.914 56.684 55.803 -0.056 0.000 0.954 1756 Q CB -1.380 27.301 28.738 -0.095 0.000 1.105 1756 Q HN 0.777 nan 8.270 nan 0.000 0.558 1757 D N 0.521 120.908 120.400 -0.022 0.000 2.117 1757 D HA 0.159 4.799 4.640 0.001 0.000 0.197 1757 D C 1.488 177.787 176.300 -0.002 0.000 0.987 1757 D CA 1.608 55.601 54.000 -0.011 0.000 0.829 1757 D CB -0.414 40.379 40.800 -0.013 0.000 0.961 1757 D HN 0.866 nan 8.370 nan 0.000 0.460 1758 R N 0.333 120.836 120.500 0.004 0.000 2.229 1758 R HA 0.613 4.954 4.340 0.001 0.000 0.332 1758 R C -0.136 176.179 176.300 0.025 0.000 0.989 1758 R CA -0.578 55.526 56.100 0.006 0.000 0.842 1758 R CB -0.073 30.228 30.300 0.002 0.000 1.119 1758 R HN 0.506 nan 8.270 nan 0.000 0.456 1759 K N 1.759 122.155 120.400 -0.007 0.000 2.156 1759 K HA 0.409 4.730 4.320 0.001 0.000 0.250 1759 K C 1.226 177.692 176.600 -0.223 0.000 0.955 1759 K CA -0.498 55.761 56.287 -0.046 0.000 0.855 1759 K CB 1.902 34.393 32.500 -0.015 0.000 1.101 1759 K HN 0.622 nan 8.250 nan 0.000 0.434 1760 I N -2.013 118.219 120.570 -0.563 0.000 2.439 1760 I HA -0.069 4.102 4.170 0.001 0.000 0.251 1760 I C 0.809 176.644 176.117 -0.470 0.000 1.139 1760 I CA 1.246 62.120 61.300 -0.710 0.000 1.438 1760 I CB -0.103 37.159 38.000 -1.229 0.000 1.085 1760 I HN 0.389 nan 8.210 nan 0.000 0.427 1761 F N 0.815 120.661 119.950 -0.174 0.000 2.730 1761 F HA 0.434 4.962 4.527 0.001 0.000 0.295 1761 F C 2.526 178.310 175.800 -0.026 0.000 1.143 1761 F CA -0.163 57.794 58.000 -0.072 0.000 1.367 1761 F CB -0.316 38.644 39.000 -0.067 0.000 0.970 1761 F HN 0.022 nan 8.300 nan 0.000 0.514 1762 R N 1.231 121.779 120.500 0.080 0.000 2.259 1762 R HA -0.249 4.092 4.340 0.001 0.000 0.247 1762 R C 1.764 178.106 176.300 0.070 0.000 1.114 1762 R CA 1.898 58.030 56.100 0.053 0.000 0.926 1762 R CB -1.935 28.377 30.300 0.020 0.000 0.937 1762 R HN 0.440 nan 8.270 nan 0.000 0.434 1763 G N -0.441 108.403 108.800 0.074 0.000 4.912 1763 G HA2 0.533 4.493 3.960 0.001 0.000 0.307 1763 G HA3 0.533 4.493 3.960 0.001 0.000 0.307 1763 G C -0.315 174.619 174.900 0.056 0.000 1.381 1763 G CA -0.425 44.708 45.100 0.056 0.000 1.057 1763 G HN 0.349 nan 8.290 nan 0.000 0.593 1764 L N -0.375 120.898 121.223 0.083 0.000 2.341 1764 L HA 0.599 4.940 4.340 0.001 0.000 0.267 1764 L C -0.376 176.525 176.870 0.052 0.000 1.009 1764 L CA -0.959 53.917 54.840 0.059 0.000 0.819 1764 L CB 2.757 44.879 42.059 0.104 0.000 1.323 1764 L HN 0.089 nan 8.230 nan 0.000 0.425 1765 E N 2.530 122.745 120.200 0.025 0.000 2.145 1765 E HA 0.523 4.873 4.350 0.001 0.000 0.270 1765 E C -1.265 175.443 176.600 0.181 0.000 0.906 1765 E CA -0.477 55.990 56.400 0.113 0.000 0.761 1765 E CB 2.476 32.262 29.700 0.144 0.000 1.116 1765 E HN 0.361 nan 8.360 nan 0.000 0.408 1766 I N 2.748 123.429 120.570 0.184 0.000 2.389 1766 I HA 0.206 4.377 4.170 0.001 0.000 0.288 1766 I C -0.656 175.567 176.117 0.177 0.000 0.999 1766 I CA -0.620 60.784 61.300 0.173 0.000 1.129 1766 I CB 1.488 39.512 38.000 0.040 0.000 1.288 1766 I HN 0.489 nan 8.210 nan 0.000 0.444 1767 C N 7.353 126.780 119.300 0.213 0.000 2.271 1767 C HA 0.539 4.999 4.460 0.001 0.000 0.323 1767 C C 0.384 175.457 174.990 0.138 0.000 1.245 1767 C CA -0.592 58.450 59.018 0.041 0.000 1.548 1767 C CB -0.758 26.800 27.740 -0.304 0.000 2.214 1767 C HN 0.886 nan 8.230 nan 0.000 0.477 1768 C N 5.073 124.445 119.300 0.120 0.000 2.601 1768 C HA 0.385 4.845 4.460 0.001 0.000 0.409 1768 C C -0.374 174.855 174.990 0.398 0.000 1.293 1768 C CA 0.062 59.218 59.018 0.231 0.000 2.101 1768 C CB -0.669 27.033 27.740 -0.062 0.000 2.639 1768 C HN 0.847 nan 8.230 nan 0.000 0.592 1769 Y N 1.416 121.975 120.300 0.431 0.000 2.406 1769 Y HA 0.611 5.161 4.550 0.001 0.000 0.340 1769 Y C 0.452 176.571 175.900 0.365 0.000 0.975 1769 Y CA 1.091 59.392 58.100 0.335 0.000 1.056 1769 Y CB 1.353 39.961 38.460 0.247 0.000 1.210 1769 Y HN 1.127 nan 8.280 nan 0.000 0.448 1770 G N 5.128 113.780 108.800 -0.248 0.000 2.681 1770 G HA2 -0.169 3.791 3.960 0.001 0.000 0.220 1770 G HA3 -0.169 3.791 3.960 0.001 0.000 0.220 1770 G C -2.875 171.816 174.900 -0.349 0.000 1.353 1770 G CA -0.762 44.074 45.100 -0.440 0.000 0.872 1770 G HN 0.601 nan 8.290 nan 0.000 0.557 1771 P HA 0.602 nan 4.420 nan 0.000 0.271 1771 P C -0.903 176.146 177.300 -0.418 0.000 1.218 1771 P CA 0.229 63.108 63.100 -0.369 0.000 0.780 1771 P CB 0.412 31.844 31.700 -0.446 0.000 0.901 1772 F N -0.401 119.520 119.950 -0.049 0.000 2.581 1772 F HA 0.270 4.797 4.527 0.001 0.000 0.311 1772 F C 1.435 177.239 175.800 0.007 0.000 1.113 1772 F CA -0.218 57.788 58.000 0.009 0.000 0.935 1772 F CB 2.131 41.141 39.000 0.017 0.000 1.232 1772 F HN 0.289 nan 8.300 nan 0.000 0.445 1773 T N -2.048 112.618 114.554 0.186 0.000 3.348 1773 T HA 0.087 4.437 4.350 0.001 0.000 0.233 1773 T C 1.214 175.982 174.700 0.114 0.000 0.960 1773 T CA 0.519 62.686 62.100 0.112 0.000 1.343 1773 T CB -0.200 68.713 68.868 0.075 0.000 1.068 1773 T HN 0.354 nan 8.240 nan 0.000 0.410 1774 N N 0.456 119.230 118.700 0.123 0.000 2.376 1774 N HA 0.308 5.049 4.740 0.001 0.000 0.177 1774 N C 0.263 175.841 175.510 0.114 0.000 1.024 1774 N CA 0.339 53.454 53.050 0.108 0.000 0.893 1774 N CB 0.002 38.556 38.487 0.112 0.000 0.980 1774 N HN 0.453 nan 8.380 nan 0.000 0.439 1775 M N 0.965 120.643 119.600 0.129 0.000 2.364 1775 M HA 0.397 4.877 4.480 0.001 0.000 0.334 1775 M C -2.556 173.794 176.300 0.083 0.000 1.107 1775 M CA -2.017 53.351 55.300 0.113 0.000 0.988 1775 M CB 1.667 34.335 32.600 0.114 0.000 1.673 1775 M HN -0.212 nan 8.290 nan 0.000 0.441 1776 P HA 0.157 nan 4.420 nan 0.000 0.268 1776 P C -0.005 177.285 177.300 -0.018 0.000 1.205 1776 P CA -0.138 62.980 63.100 0.030 0.000 0.771 1776 P CB 0.625 32.346 31.700 0.035 0.000 0.858 1777 T N 0.738 115.246 114.554 -0.077 0.000 2.684 1777 T HA -0.186 4.164 4.350 0.001 0.000 0.267 1777 T C 1.295 175.924 174.700 -0.119 0.000 1.036 1777 T CA 1.869 63.846 62.100 -0.205 0.000 1.148 1777 T CB -0.784 67.936 68.868 -0.246 0.000 0.863 1777 T HN 0.607 nan 8.240 nan 0.000 0.436 1778 D N 1.396 121.763 120.400 -0.055 0.000 2.158 1778 D HA -0.208 4.433 4.640 0.001 0.000 0.197 1778 D C 1.929 178.271 176.300 0.070 0.000 0.995 1778 D CA 0.936 54.929 54.000 -0.011 0.000 0.846 1778 D CB -0.270 40.513 40.800 -0.028 0.000 0.941 1778 D HN 0.292 nan 8.370 nan 0.000 0.456 1779 Q N 0.288 120.141 119.800 0.088 0.000 2.079 1779 Q HA -0.051 4.290 4.340 0.001 0.000 0.200 1779 Q C 2.518 178.613 176.000 0.158 0.000 0.974 1779 Q CA 0.441 56.364 55.803 0.200 0.000 0.840 1779 Q CB -0.487 28.355 28.738 0.173 0.000 0.898 1779 Q HN 0.351 nan 8.270 nan 0.000 0.430 1780 L N 1.274 122.519 121.223 0.035 0.000 2.056 1780 L HA -0.134 4.207 4.340 0.001 0.000 0.207 1780 L C 2.013 178.874 176.870 -0.015 0.000 1.078 1780 L CA 1.665 56.485 54.840 -0.033 0.000 0.749 1780 L CB -0.259 41.726 42.059 -0.123 0.000 0.901 1780 L HN 0.131 nan 8.230 nan 0.000 0.433 1781 E N -1.305 118.893 120.200 -0.003 0.000 2.058 1781 E HA -0.299 4.051 4.350 0.001 0.000 0.194 1781 E C 1.812 178.495 176.600 0.137 0.000 0.997 1781 E CA 1.635 58.054 56.400 0.031 0.000 0.801 1781 E CB -0.485 29.223 29.700 0.012 0.000 0.746 1781 E HN 0.646 nan 8.360 nan 0.000 0.450 1782 W N 1.516 122.802 121.300 -0.023 0.000 2.338 1782 W HA -0.198 4.463 4.660 0.001 0.000 0.304 1782 W C 2.167 178.697 176.519 0.019 0.000 1.212 1782 W CA 1.627 58.973 57.345 0.001 0.000 1.264 1782 W CB -0.451 29.011 29.460 0.004 0.000 1.142 1782 W HN 0.023 nan 8.180 nan 0.000 0.512 1783 M N -0.573 119.007 119.600 -0.033 0.000 2.117 1783 M HA -0.196 4.284 4.480 0.001 0.000 0.262 1783 M C 1.816 178.078 176.300 -0.062 0.000 1.065 1783 M CA 2.069 57.264 55.300 -0.175 0.000 1.114 1783 M CB -0.703 31.838 32.600 -0.099 0.000 1.361 1783 M HN -0.151 nan 8.290 nan 0.000 0.408 1784 V N 0.467 120.391 119.914 0.015 0.000 2.515 1784 V HA -0.271 3.850 4.120 0.001 0.000 0.250 1784 V C 2.201 178.365 176.094 0.116 0.000 1.058 1784 V CA 1.892 64.245 62.300 0.087 0.000 1.064 1784 V CB -0.497 31.300 31.823 -0.043 0.000 0.675 1784 V HN 0.604 nan 8.190 nan 0.000 0.461 1785 Q N -1.331 118.515 119.800 0.076 0.000 2.172 1785 Q HA -0.145 4.195 4.340 0.001 0.000 0.200 1785 Q C 2.111 178.138 176.000 0.046 0.000 0.964 1785 Q CA 1.105 56.964 55.803 0.094 0.000 0.855 1785 Q CB -0.008 28.831 28.738 0.169 0.000 0.918 1785 Q HN 0.401 nan 8.270 nan 0.000 0.444 1786 L N -0.512 120.673 121.223 -0.064 0.000 2.056 1786 L HA -0.165 4.175 4.340 0.001 0.000 0.207 1786 L C 1.837 178.680 176.870 -0.045 0.000 1.078 1786 L CA 1.328 56.092 54.840 -0.128 0.000 0.749 1786 L CB -0.775 41.085 42.059 -0.332 0.000 0.901 1786 L HN 0.309 nan 8.230 nan 0.000 0.433 1787 C N 0.127 119.420 119.300 -0.012 0.000 2.551 1787 C HA 0.447 4.907 4.460 0.001 0.000 0.284 1787 C C 1.465 176.463 174.990 0.014 0.000 1.329 1787 C CA 0.145 59.131 59.018 -0.055 0.000 1.683 1787 C CB -1.771 25.794 27.740 -0.290 0.000 1.730 1787 C HN 0.772 nan 8.230 nan 0.000 0.591 1788 G N 0.782 109.624 108.800 0.070 0.000 2.291 1788 G HA2 0.132 4.093 3.960 0.001 0.000 0.271 1788 G HA3 0.132 4.093 3.960 0.001 0.000 0.271 1788 G C -0.125 174.850 174.900 0.125 0.000 1.099 1788 G CA 0.172 45.319 45.100 0.078 0.000 0.919 1788 G HN 0.915 nan 8.290 nan 0.000 0.496 1789 A N -0.659 122.250 122.820 0.149 0.000 2.313 1789 A HA 0.923 5.243 4.320 0.001 0.000 0.323 1789 A C 0.455 178.095 177.584 0.093 0.000 1.133 1789 A CA 0.242 52.358 52.037 0.131 0.000 0.847 1789 A CB 1.678 20.747 19.000 0.115 0.000 1.308 1789 A HN 1.207 nan 8.150 nan 0.000 0.475 1790 S N -0.136 115.615 115.700 0.085 0.000 2.438 1790 S HA 0.477 4.948 4.470 0.001 0.000 0.293 1790 S C -0.536 174.115 174.600 0.085 0.000 1.141 1790 S CA -0.362 57.888 58.200 0.083 0.000 1.080 1790 S CB 0.402 63.654 63.200 0.087 0.000 0.978 1790 S HN 0.554 nan 8.310 nan 0.000 0.479 1791 V N 6.137 126.093 119.914 0.070 0.000 2.406 1791 V HA 0.364 4.484 4.120 0.001 0.000 0.272 1791 V C -0.105 176.013 176.094 0.040 0.000 1.043 1791 V CA -0.493 61.839 62.300 0.053 0.000 0.915 1791 V CB 1.336 33.184 31.823 0.042 0.000 0.988 1791 V HN 0.641 nan 8.190 nan 0.000 0.466 1792 V N 4.983 124.912 119.914 0.026 0.000 2.435 1792 V HA 0.485 4.606 4.120 0.001 0.000 0.290 1792 V C 1.016 177.066 176.094 -0.073 0.000 1.030 1792 V CA -0.012 62.267 62.300 -0.034 0.000 0.881 1792 V CB 1.178 32.942 31.823 -0.098 0.000 0.983 1792 V HN 0.973 nan 8.190 nan 0.000 0.445 1793 K N 3.228 123.590 120.400 -0.063 0.000 2.186 1793 K HA 0.153 4.473 4.320 0.001 0.000 0.202 1793 K C 0.737 177.302 176.600 -0.057 0.000 1.052 1793 K CA 0.947 57.204 56.287 -0.050 0.000 0.965 1793 K CB 0.077 32.557 32.500 -0.033 0.000 0.746 1793 K HN 0.702 nan 8.250 nan 0.000 0.457 1794 E N -0.856 119.287 120.200 -0.095 0.000 2.312 1794 E HA 0.351 4.702 4.350 0.001 0.000 0.267 1794 E C 0.650 177.134 176.600 -0.194 0.000 0.894 1794 E CA -0.617 55.735 56.400 -0.080 0.000 0.773 1794 E CB 1.984 31.659 29.700 -0.042 0.000 1.241 1794 E HN 0.080 nan 8.360 nan 0.000 0.432 1795 L N 1.044 122.190 121.223 -0.127 0.000 2.127 1795 L HA -0.199 4.142 4.340 0.001 0.000 0.211 1795 L C 2.103 178.851 176.870 -0.204 0.000 1.089 1795 L CA 1.789 56.489 54.840 -0.233 0.000 0.757 1795 L CB -0.151 41.858 42.059 -0.083 0.000 0.899 1795 L HN 0.474 nan 8.230 nan 0.000 0.434 1796 S N -2.909 112.735 115.700 -0.093 0.000 2.528 1796 S HA -0.013 4.458 4.470 0.001 0.000 0.219 1796 S C 1.533 176.122 174.600 -0.019 0.000 0.985 1796 S CA 0.369 58.555 58.200 -0.024 0.000 0.914 1796 S CB 0.162 63.363 63.200 0.001 0.000 0.776 1796 S HN 0.238 nan 8.310 nan 0.000 0.526 1797 S N 1.094 116.741 115.700 -0.089 0.000 2.671 1797 S HA 0.367 4.837 4.470 0.001 0.000 0.220 1797 S C 0.004 174.612 174.600 0.014 0.000 0.951 1797 S CA -0.551 57.623 58.200 -0.045 0.000 0.932 1797 S CB -0.486 62.677 63.200 -0.062 0.000 0.777 1797 S HN 0.557 nan 8.310 nan 0.000 0.508 1798 F N 2.344 122.300 119.950 0.010 0.000 2.506 1798 F HA 0.097 4.624 4.527 0.001 0.000 0.351 1798 F C 1.376 177.177 175.800 0.002 0.000 1.136 1798 F CA -0.269 57.733 58.000 0.003 0.000 1.298 1798 F CB 0.664 39.660 39.000 -0.007 0.000 1.145 1798 F HN 0.032 nan 8.300 nan 0.000 0.593 1806 P HA 0.702 nan 4.420 nan 0.000 0.282 1806 P C -0.577 176.420 177.300 -0.505 0.000 1.249 1806 P CA -0.410 62.242 63.100 -0.748 0.000 0.806 1806 P CB 1.823 32.581 31.700 -1.570 0.000 0.984 1807 I N 1.865 122.259 120.570 -0.294 0.000 2.569 1807 I HA 0.233 4.404 4.170 0.001 0.000 0.290 1807 I C -0.526 175.644 176.117 0.088 0.000 1.088 1807 I CA -0.851 60.355 61.300 -0.158 0.000 1.047 1807 I CB 2.454 40.304 38.000 -0.250 0.000 1.237 1807 I HN 0.009 nan 8.210 nan 0.000 0.421 1808 V N 6.804 126.750 119.914 0.053 0.000 2.370 1808 V HA 0.452 4.572 4.120 0.001 0.000 0.279 1808 V C -0.259 175.895 176.094 0.100 0.000 1.029 1808 V CA -0.689 61.693 62.300 0.137 0.000 0.870 1808 V CB 1.644 33.523 31.823 0.093 0.000 0.984 1808 V HN 0.392 nan 8.190 nan 0.000 0.451 1809 V N 6.151 126.181 119.914 0.193 0.000 2.398 1809 V HA 0.594 4.715 4.120 0.001 0.000 0.286 1809 V C -0.213 176.112 176.094 0.385 0.000 1.026 1809 V CA -0.354 62.093 62.300 0.245 0.000 0.868 1809 V CB 1.940 33.909 31.823 0.243 0.000 0.982 1809 V HN 0.599 nan 8.190 nan 0.000 0.443 1810 V N 4.446 124.526 119.914 0.277 0.000 2.925 1810 V HA 0.439 4.560 4.120 0.001 0.000 0.311 1810 V C -0.569 175.549 176.094 0.040 0.000 1.104 1810 V CA -0.629 61.770 62.300 0.165 0.000 0.954 1810 V CB 2.292 34.174 31.823 0.098 0.000 1.022 1810 V HN 0.883 nan 8.190 nan 0.000 0.427 1811 Q N 4.679 124.355 119.800 -0.207 0.000 2.400 1811 Q HA 0.352 4.692 4.340 0.001 0.000 0.255 1811 Q C -1.947 174.055 176.000 0.004 0.000 1.008 1811 Q CA -1.807 53.935 55.803 -0.102 0.000 0.841 1811 Q CB 2.153 30.771 28.738 -0.200 0.000 1.220 1811 Q HN 0.461 nan 8.270 nan 0.000 0.474 1812 P HA -0.157 nan 4.420 nan 0.000 0.217 1812 P C 0.595 177.912 177.300 0.028 0.000 1.151 1812 P CA 1.109 64.165 63.100 -0.074 0.000 0.828 1812 P CB 0.183 31.830 31.700 -0.089 0.000 0.788 1813 D N -0.044 120.384 120.400 0.047 0.000 2.269 1813 D HA -0.069 4.572 4.640 0.001 0.000 0.208 1813 D C 1.573 177.918 176.300 0.076 0.000 0.963 1813 D CA 0.952 54.986 54.000 0.057 0.000 0.864 1813 D CB -0.572 40.257 40.800 0.049 0.000 0.936 1813 D HN 0.107 nan 8.370 nan 0.000 0.505 1814 A N -0.070 122.801 122.820 0.085 0.000 2.119 1814 A HA 0.067 4.388 4.320 0.001 0.000 0.216 1814 A C 0.437 178.044 177.584 0.039 0.000 1.152 1814 A CA -0.184 51.873 52.037 0.033 0.000 0.708 1814 A CB -0.589 18.380 19.000 -0.052 0.000 0.805 1814 A HN 0.159 nan 8.150 nan 0.000 0.460 1815 W N -0.288 120.946 121.300 -0.110 0.000 2.184 1815 W HA 0.532 5.192 4.660 0.001 0.000 0.338 1815 W C 0.827 177.309 176.519 -0.062 0.000 1.257 1815 W CA 0.786 58.074 57.345 -0.095 0.000 1.243 1815 W CB 0.273 29.670 29.460 -0.104 0.000 1.122 1815 W HN 0.286 nan 8.180 nan 0.000 0.585 1822 H N -0.304 118.586 119.070 -0.301 0.000 2.652 1822 H HA 0.571 5.127 4.556 0.001 0.000 0.274 1822 H C 1.706 176.961 175.328 -0.123 0.000 1.021 1822 H CA 0.894 56.835 56.048 -0.179 0.000 1.187 1822 H CB 1.192 30.873 29.762 -0.135 0.000 1.505 1822 H HN 0.498 nan 8.280 nan 0.000 0.530 1823 A N 0.999 123.809 122.820 -0.016 0.000 2.545 1823 A HA 0.152 4.473 4.320 0.001 0.000 0.277 1823 A C 1.344 178.911 177.584 -0.029 0.000 1.301 1823 A CA -0.186 51.852 52.037 0.001 0.000 0.935 1823 A CB -0.331 18.691 19.000 0.037 0.000 1.093 1823 A HN 0.266 nan 8.150 nan 0.000 0.519 1824 I N -0.976 119.543 120.570 -0.085 0.000 2.876 1824 I HA -0.035 4.135 4.170 0.001 0.000 0.264 1824 I C 2.229 178.286 176.117 -0.101 0.000 1.204 1824 I CA 1.444 62.652 61.300 -0.154 0.000 1.485 1824 I CB -1.524 36.333 38.000 -0.239 0.000 1.103 1824 I HN 0.327 nan 8.210 nan 0.000 0.446 1825 G N 0.778 109.540 108.800 -0.063 0.000 2.471 1825 G HA2 -0.229 3.731 3.960 0.001 0.000 0.219 1825 G HA3 -0.229 3.731 3.960 0.001 0.000 0.219 1825 G C 1.623 176.503 174.900 -0.033 0.000 1.125 1825 G CA 0.300 45.372 45.100 -0.046 0.000 0.775 1825 G HN 0.373 nan 8.290 nan 0.000 0.548 1826 Q N -0.878 118.907 119.800 -0.026 0.000 2.123 1826 Q HA 0.128 4.469 4.340 0.001 0.000 0.199 1826 Q C 3.002 178.997 176.000 -0.009 0.000 0.966 1826 Q CA 2.085 57.881 55.803 -0.012 0.000 0.845 1826 Q CB -0.254 28.483 28.738 -0.001 0.000 0.907 1826 Q HN 0.551 nan 8.270 nan 0.000 0.439 1827 M N -1.056 118.533 119.600 -0.017 0.000 2.334 1827 M HA 0.166 4.647 4.480 0.001 0.000 0.266 1827 M C 1.196 177.496 176.300 0.000 0.000 1.082 1827 M CA 1.070 56.364 55.300 -0.009 0.000 1.141 1827 M CB -0.683 31.905 32.600 -0.020 0.000 1.380 1827 M HN 0.422 nan 8.290 nan 0.000 0.440 1828 C N -2.285 117.013 119.300 -0.004 0.000 3.318 1828 C HA 0.834 5.295 4.460 0.001 0.000 0.322 1828 C C -0.096 174.896 174.990 0.003 0.000 1.398 1828 C CA 0.095 59.128 59.018 0.025 0.000 1.339 1828 C CB 0.998 28.794 27.740 0.093 0.000 1.668 1828 C HN 1.055 nan 8.230 nan 0.000 0.462 1829 E N 0.285 120.484 120.200 -0.003 0.000 2.136 1829 E HA 0.704 5.054 4.350 0.001 0.000 0.246 1829 E C -0.215 176.339 176.600 -0.077 0.000 1.017 1829 E CA 0.242 56.619 56.400 -0.038 0.000 0.883 1829 E CB 0.563 30.239 29.700 -0.040 0.000 1.199 1829 E HN 2.158 nan 8.360 nan 0.000 0.447 1830 A N 2.396 125.169 122.820 -0.078 0.000 2.574 1830 A HA 0.843 5.164 4.320 0.001 0.000 0.297 1830 A C -2.917 174.601 177.584 -0.109 0.000 1.062 1830 A CA -1.434 50.521 52.037 -0.136 0.000 0.686 1830 A CB 1.494 20.383 19.000 -0.186 0.000 1.285 1830 A HN 0.387 nan 8.150 nan 0.000 0.403 1831 P HA 0.303 nan 4.420 nan 0.000 0.268 1831 P C -0.648 176.578 177.300 -0.123 0.000 1.205 1831 P CA 0.079 63.094 63.100 -0.140 0.000 0.771 1831 P CB 0.844 32.426 31.700 -0.196 0.000 0.858 1832 V N 4.023 123.879 119.914 -0.097 0.000 2.293 1832 V HA 0.192 4.312 4.120 0.001 0.000 0.275 1832 V C 0.660 176.715 176.094 -0.065 0.000 1.021 1832 V CA -0.608 61.650 62.300 -0.070 0.000 0.815 1832 V CB 1.184 32.969 31.823 -0.064 0.000 1.025 1832 V HN 0.429 nan 8.190 nan 0.000 0.448 1833 V N 1.711 121.579 119.914 -0.076 0.000 2.850 1833 V HA 0.709 4.829 4.120 0.001 0.000 0.315 1833 V C 0.410 176.545 176.094 0.068 0.000 1.064 1833 V CA -0.564 61.715 62.300 -0.035 0.000 0.979 1833 V CB 1.652 33.358 31.823 -0.195 0.000 1.039 1833 V HN 0.688 nan 8.190 nan 0.000 0.452 1834 T N 1.078 115.720 114.554 0.147 0.000 2.860 1834 T HA 0.157 4.508 4.350 0.001 0.000 0.299 1834 T C 1.207 176.043 174.700 0.227 0.000 1.045 1834 T CA -0.046 62.160 62.100 0.176 0.000 1.071 1834 T CB 0.574 69.557 68.868 0.192 0.000 0.985 1834 T HN 0.926 nan 8.240 nan 0.000 0.537 1835 R N 1.340 121.972 120.500 0.221 0.000 2.211 1835 R HA -0.120 4.221 4.340 0.001 0.000 0.240 1835 R C 1.505 177.895 176.300 0.151 0.000 1.144 1835 R CA 1.567 57.800 56.100 0.223 0.000 0.992 1835 R CB -0.325 30.139 30.300 0.275 0.000 0.869 1835 R HN 0.653 nan 8.270 nan 0.000 0.462 1836 E N -0.353 119.968 120.200 0.201 0.000 2.204 1836 E HA -0.185 4.165 4.350 0.001 0.000 0.195 1836 E C 1.232 177.885 176.600 0.089 0.000 0.990 1836 E CA 0.984 57.517 56.400 0.222 0.000 0.821 1836 E CB -0.487 29.431 29.700 0.363 0.000 0.750 1836 E HN 0.445 nan 8.360 nan 0.000 0.477 1837 W N 0.367 121.460 121.300 -0.345 0.000 2.354 1837 W HA -0.242 4.419 4.660 0.001 0.000 0.315 1837 W C 1.878 178.153 176.519 -0.407 0.000 1.206 1837 W CA 1.983 58.761 57.345 -0.945 0.000 1.290 1837 W CB -0.643 28.355 29.460 -0.770 0.000 1.152 1837 W HN -0.098 nan 8.180 nan 0.000 0.489 1838 V N 1.708 121.416 119.914 -0.344 0.000 2.252 1838 V HA -0.389 3.732 4.120 0.001 0.000 0.249 1838 V C 2.455 178.324 176.094 -0.376 0.000 1.056 1838 V CA 2.356 64.381 62.300 -0.458 0.000 1.022 1838 V CB -1.441 30.246 31.823 -0.228 0.000 0.641 1838 V HN 0.318 nan 8.190 nan 0.000 0.445 1839 L N -0.275 120.749 121.223 -0.333 0.000 2.017 1839 L HA -0.180 4.161 4.340 0.001 0.000 0.208 1839 L C 2.448 179.250 176.870 -0.114 0.000 1.073 1839 L CA 1.840 56.419 54.840 -0.434 0.000 0.745 1839 L CB -0.941 40.886 42.059 -0.386 0.000 0.894 1839 L HN 0.327 nan 8.230 nan 0.000 0.432 1840 D N -0.247 120.120 120.400 -0.055 0.000 2.123 1840 D HA -0.152 4.489 4.640 0.001 0.000 0.196 1840 D C 2.434 178.672 176.300 -0.103 0.000 0.992 1840 D CA 1.231 55.243 54.000 0.020 0.000 0.833 1840 D CB -0.062 40.825 40.800 0.145 0.000 0.954 1840 D HN 0.065 nan 8.370 nan 0.000 0.455 1841 S N -0.590 114.927 115.700 -0.305 0.000 2.382 1841 S HA -0.088 4.382 4.470 0.001 0.000 0.228 1841 S C 2.161 176.556 174.600 -0.341 0.000 1.027 1841 S CA 0.440 58.405 58.200 -0.392 0.000 0.991 1841 S CB -0.035 62.770 63.200 -0.658 0.000 0.823 1841 S HN 0.063 nan 8.310 nan 0.000 0.469 1842 V N 1.684 121.452 119.914 -0.243 0.000 2.283 1842 V HA -0.129 3.991 4.120 0.001 0.000 0.243 1842 V C 2.627 178.746 176.094 0.041 0.000 1.039 1842 V CA 1.633 63.854 62.300 -0.132 0.000 1.016 1842 V CB -1.190 30.583 31.823 -0.083 0.000 0.650 1842 V HN 0.517 nan 8.190 nan 0.000 0.449 1843 A N -0.067 122.840 122.820 0.146 0.000 1.892 1843 A HA -0.216 4.105 4.320 0.001 0.000 0.218 1843 A C 2.123 179.813 177.584 0.177 0.000 1.188 1843 A CA 2.122 54.272 52.037 0.188 0.000 0.631 1843 A CB -0.653 18.558 19.000 0.350 0.000 0.822 1843 A HN 0.533 nan 8.150 nan 0.000 0.447 1844 L N -3.540 117.696 121.223 0.022 0.000 2.478 1844 L HA 0.040 4.380 4.340 0.001 0.000 0.223 1844 L C 0.803 177.750 176.870 0.128 0.000 1.140 1844 L CA 0.069 54.913 54.840 0.007 0.000 0.842 1844 L CB -0.337 41.650 42.059 -0.120 0.000 0.953 1844 L HN 0.475 nan 8.230 nan 0.000 0.452 1845 Y N 1.258 121.503 120.300 -0.091 0.000 3.001 1845 Y HA -0.311 4.240 4.550 0.001 0.000 0.207 1845 Y C 0.307 176.115 175.900 -0.154 0.000 1.231 1845 Y CA 0.927 58.929 58.100 -0.162 0.000 1.024 1845 Y CB -1.258 37.116 38.460 -0.144 0.000 1.267 1845 Y HN 0.449 nan 8.280 nan 0.000 0.501 1846 Q N 0.263 119.911 119.800 -0.254 0.000 2.268 1846 Q HA 0.579 4.920 4.340 0.001 0.000 0.266 1846 Q C -0.598 175.259 176.000 -0.239 0.000 1.006 1846 Q CA -0.199 55.474 55.803 -0.218 0.000 0.824 1846 Q CB 0.863 29.559 28.738 -0.070 0.000 1.306 1846 Q HN 0.608 nan 8.270 nan 0.000 0.424 1847 C N 2.864 122.028 119.300 -0.228 0.000 2.662 1847 C HA 0.390 4.851 4.460 0.001 0.000 0.402 1847 C C 0.447 175.493 174.990 0.094 0.000 1.397 1847 C CA 0.375 59.342 59.018 -0.086 0.000 1.575 1847 C CB -0.649 27.113 27.740 0.038 0.000 2.406 1847 C HN 0.944 nan 8.230 nan 0.000 0.609 1848 Q N 3.064 122.951 119.800 0.144 0.000 2.327 1848 Q HA 0.424 4.765 4.340 0.001 0.000 0.254 1848 Q C 0.403 176.694 176.000 0.485 0.000 0.952 1848 Q CA 0.576 56.561 55.803 0.303 0.000 0.884 1848 Q CB 0.780 29.704 28.738 0.310 0.000 1.224 1848 Q HN 0.870 nan 8.270 nan 0.000 0.422 1849 E N 3.445 123.844 120.200 0.333 0.000 2.417 1849 E HA 0.038 4.389 4.350 0.001 0.000 0.261 1849 E C 0.591 177.356 176.600 0.276 0.000 1.000 1849 E CA 0.102 56.645 56.400 0.237 0.000 0.919 1849 E CB -0.227 29.563 29.700 0.149 0.000 0.955 1849 E HN 0.743 nan 8.360 nan 0.000 0.455 1850 L N 2.115 123.385 121.223 0.079 0.000 2.079 1850 L HA -0.124 4.216 4.340 0.001 0.000 0.210 1850 L C 2.888 179.806 176.870 0.079 0.000 1.081 1850 L CA 1.932 56.737 54.840 -0.058 0.000 0.752 1850 L CB -1.380 40.522 42.059 -0.261 0.000 0.896 1850 L HN 0.891 nan 8.230 nan 0.000 0.433 1851 D N 0.885 121.314 120.400 0.049 0.000 2.973 1851 D HA -0.385 4.256 4.640 0.001 0.000 0.203 1851 D C 1.942 178.250 176.300 0.013 0.000 1.096 1851 D CA 3.202 57.218 54.000 0.026 0.000 0.876 1851 D CB -1.384 39.433 40.800 0.028 0.000 0.979 1851 D HN 0.576 nan 8.370 nan 0.000 0.495 1852 T N -2.423 112.132 114.554 0.001 0.000 2.985 1852 T HA 0.096 4.447 4.350 0.001 0.000 0.266 1852 T C 1.806 176.377 174.700 -0.215 0.000 1.076 1852 T CA 1.343 63.343 62.100 -0.166 0.000 1.135 1852 T CB -0.302 68.358 68.868 -0.347 0.000 0.890 1852 T HN 0.713 nan 8.240 nan 0.000 0.480 1853 Y N 0.762 121.084 120.300 0.037 0.000 2.476 1853 Y HA 0.427 4.978 4.550 0.001 0.000 0.283 1853 Y C 1.113 177.008 175.900 -0.008 0.000 1.109 1853 Y CA -0.951 57.176 58.100 0.046 0.000 1.246 1853 Y CB -0.372 38.158 38.460 0.117 0.000 1.068 1853 Y HN 0.111 nan 8.280 nan 0.000 0.552 1854 L N 1.707 122.984 121.223 0.089 0.000 2.640 1854 L HA -0.129 4.212 4.340 0.001 0.000 0.280 1854 L C -0.444 176.432 176.870 0.010 0.000 1.229 1854 L CA 0.327 55.172 54.840 0.009 0.000 0.919 1854 L CB 0.193 42.236 42.059 -0.027 0.000 1.168 1854 L HN 0.151 nan 8.230 nan 0.000 0.496 1855 I N 7.949 128.523 120.570 0.005 0.000 2.325 1855 I HA 0.190 4.360 4.170 0.001 0.000 0.291 1855 I C -1.658 174.472 176.117 0.021 0.000 1.019 1855 I CA -1.678 59.636 61.300 0.025 0.000 1.302 1855 I CB 1.104 39.111 38.000 0.012 0.000 1.401 1855 I HN 0.426 nan 8.210 nan 0.000 0.485 1856 P HA -0.018 nan 4.420 nan 0.000 0.263 1856 P C -1.090 176.184 177.300 -0.044 0.000 1.195 1856 P CA -0.231 62.841 63.100 -0.046 0.000 0.762 1856 P CB 0.432 32.077 31.700 -0.093 0.000 0.799 1857 Q N 2.526 122.299 119.800 -0.045 0.000 2.293 1857 Q HA 0.321 4.662 4.340 0.001 0.000 0.251 1857 Q C 0.536 176.484 176.000 -0.087 0.000 0.930 1857 Q CA -0.694 55.083 55.803 -0.044 0.000 0.893 1857 Q CB 1.101 29.817 28.738 -0.038 0.000 1.215 1857 Q HN 0.509 nan 8.270 nan 0.000 0.425 1858 I N 3.900 124.414 120.570 -0.095 0.000 2.754 1858 I HA 0.033 4.204 4.170 0.001 0.000 0.285 1858 I C -1.705 174.382 176.117 -0.051 0.000 1.166 1858 I CA -1.177 60.073 61.300 -0.084 0.000 1.417 1858 I CB 0.699 38.653 38.000 -0.076 0.000 1.382 1858 I HN 0.498 nan 8.210 nan 0.000 0.588 1859 P HA 0.000 nan 4.420 nan 0.000 0.216 1859 P CA 0.000 63.080 63.100 -0.034 0.000 0.800 1859 P CB 0.000 31.680 31.700 -0.033 0.000 0.726