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_E DATA FIRST_RESID 1649 DATA SEQUENCE RMSMVVSGLT PEEFMLVYKF ARKHHITLTN LITEETTHVV MKTDAEFVCE DATA SEQUENCE RTLKYFLGIA GGKWVVSYFW VTQSIKERKM LNEHDFEVRG DVVNGRNHQG DATA SEQUENCE PKRARESQDR KIFRGLEICC YGPFTNMPTD QLEWMVQLCG ASVVKELSSF DATA SEQUENCE TLGTGVHPIV VVQPDAWTED NGFHAIGQMC EAPVVTREWV LDSVALYQCQ DATA SEQUENCE ELDTYLIPQI P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1649 R HA 0.000 nan 4.340 nan 0.000 0.208 1649 R C 0.000 176.335 176.300 0.059 0.000 0.893 1649 R CA 0.000 56.126 56.100 0.044 0.000 0.921 1649 R CB 0.000 30.322 30.300 0.036 0.000 0.687 1650 M N 2.346 121.972 119.600 0.043 0.000 2.246 1650 M HA 0.345 4.825 4.480 0.000 0.000 0.350 1650 M C 0.097 176.423 176.300 0.043 0.000 1.406 1650 M CA 0.545 55.865 55.300 0.033 0.000 1.089 1650 M CB 1.032 33.592 32.600 -0.068 0.000 1.782 1650 M HN 0.794 nan 8.290 nan 0.000 0.457 1651 S N 6.112 121.869 115.700 0.095 0.000 2.594 1651 S HA 0.640 5.110 4.470 0.000 0.000 0.296 1651 S C -0.872 173.813 174.600 0.143 0.000 1.124 1651 S CA -0.875 57.385 58.200 0.101 0.000 1.011 1651 S CB 1.037 64.300 63.200 0.104 0.000 1.016 1651 S HN 0.789 nan 8.310 nan 0.000 0.485 1652 M N 3.610 123.288 119.600 0.131 0.000 2.598 1652 M HA 0.702 5.182 4.480 0.000 0.000 0.317 1652 M C -0.804 175.608 176.300 0.187 0.000 1.201 1652 M CA -0.807 54.600 55.300 0.179 0.000 0.971 1652 M CB 2.050 34.758 32.600 0.180 0.000 1.657 1652 M HN 0.501 nan 8.290 nan 0.000 0.470 1653 V N 1.525 121.563 119.914 0.207 0.000 3.147 1653 V HA 0.672 4.792 4.120 0.000 0.000 0.306 1653 V C -1.576 174.644 176.094 0.210 0.000 1.209 1653 V CA -0.663 61.760 62.300 0.204 0.000 1.023 1653 V CB 2.966 34.893 31.823 0.174 0.000 1.059 1653 V HN 0.595 nan 8.190 nan 0.000 0.435 1654 V N 2.699 122.742 119.914 0.215 0.000 2.769 1654 V HA 0.844 4.964 4.120 0.000 0.000 0.312 1654 V C -0.373 175.796 176.094 0.125 0.000 1.061 1654 V CA -0.146 62.276 62.300 0.204 0.000 0.931 1654 V CB 2.296 34.326 31.823 0.345 0.000 1.010 1654 V HN 0.920 nan 8.190 nan 0.000 0.433 1655 S N 1.814 117.561 115.700 0.078 0.000 2.546 1655 S HA 0.632 5.102 4.470 0.000 0.000 0.272 1655 S C 0.348 174.935 174.600 -0.022 0.000 1.140 1655 S CA 0.428 58.649 58.200 0.034 0.000 0.920 1655 S CB 1.416 64.650 63.200 0.056 0.000 1.083 1655 S HN 2.003 nan 8.310 nan 0.000 0.476 1656 G N 2.671 111.448 108.800 -0.039 0.000 2.148 1656 G HA2 -0.179 3.781 3.960 0.000 0.000 0.254 1656 G HA3 -0.179 3.781 3.960 0.000 0.000 0.254 1656 G C -0.167 174.667 174.900 -0.110 0.000 0.981 1656 G CA 0.324 45.385 45.100 -0.066 0.000 0.670 1656 G HN 0.669 nan 8.290 nan 0.000 0.528 1657 L N 1.512 122.664 121.223 -0.119 0.000 2.334 1657 L HA 0.528 4.868 4.340 0.000 0.000 0.277 1657 L C 1.495 178.299 176.870 -0.109 0.000 1.075 1657 L CA -0.100 54.635 54.840 -0.175 0.000 0.804 1657 L CB 1.366 43.328 42.059 -0.162 0.000 1.174 1657 L HN 0.397 nan 8.230 nan 0.000 0.438 1658 T N -0.434 114.054 114.554 -0.111 0.000 2.868 1658 T HA 0.192 4.542 4.350 0.000 0.000 0.292 1658 T C -1.799 172.892 174.700 -0.016 0.000 1.028 1658 T CA -1.464 60.600 62.100 -0.061 0.000 1.059 1658 T CB 1.366 70.204 68.868 -0.049 0.000 0.991 1658 T HN 0.341 nan 8.240 nan 0.000 0.531 1659 P HA -0.189 nan 4.420 nan 0.000 0.216 1659 P C 1.661 179.020 177.300 0.099 0.000 1.157 1659 P CA 1.492 64.621 63.100 0.049 0.000 0.880 1659 P CB -0.023 31.680 31.700 0.005 0.000 0.791 1660 E N 0.303 120.533 120.200 0.050 0.000 2.204 1660 E HA -0.211 4.139 4.350 0.000 0.000 0.194 1660 E C 1.597 178.234 176.600 0.062 0.000 0.989 1660 E CA 1.210 57.642 56.400 0.052 0.000 0.824 1660 E CB -0.840 28.879 29.700 0.033 0.000 0.756 1660 E HN 0.383 nan 8.360 nan 0.000 0.477 1661 E N 0.082 120.302 120.200 0.032 0.000 2.152 1661 E HA -0.092 4.258 4.350 0.000 0.000 0.192 1661 E C 1.766 178.375 176.600 0.014 0.000 0.983 1661 E CA 0.789 57.182 56.400 -0.013 0.000 0.818 1661 E CB -0.236 29.294 29.700 -0.284 0.000 0.758 1661 E HN 0.254 nan 8.360 nan 0.000 0.467 1662 F N 1.158 121.060 119.950 -0.080 0.000 2.146 1662 F HA -0.151 4.376 4.527 0.000 0.000 0.298 1662 F C 2.120 177.960 175.800 0.067 0.000 1.096 1662 F CA 1.064 59.052 58.000 -0.020 0.000 1.275 1662 F CB 0.053 39.035 39.000 -0.031 0.000 1.008 1662 F HN -0.067 nan 8.300 nan 0.000 0.480 1663 M N 0.045 119.686 119.600 0.068 0.000 2.213 1663 M HA -0.188 4.292 4.480 0.000 0.000 0.263 1663 M C 2.393 178.709 176.300 0.027 0.000 1.062 1663 M CA 1.185 56.495 55.300 0.017 0.000 1.105 1663 M CB -1.319 31.318 32.600 0.061 0.000 1.385 1663 M HN 0.301 nan 8.290 nan 0.000 0.417 1664 L N -0.384 120.863 121.223 0.040 0.000 2.012 1664 L HA -0.216 4.124 4.340 0.000 0.000 0.210 1664 L C 2.263 179.159 176.870 0.043 0.000 1.073 1664 L CA 1.391 56.263 54.840 0.053 0.000 0.748 1664 L CB -0.332 41.778 42.059 0.085 0.000 0.891 1664 L HN 0.083 nan 8.230 nan 0.000 0.431 1665 V N -1.035 118.881 119.914 0.003 0.000 2.407 1665 V HA -0.343 3.777 4.120 0.000 0.000 0.248 1665 V C 2.165 178.225 176.094 -0.056 0.000 1.055 1665 V CA 1.838 64.135 62.300 -0.006 0.000 1.049 1665 V CB -0.864 30.930 31.823 -0.048 0.000 0.662 1665 V HN 0.473 nan 8.190 nan 0.000 0.455 1666 Y N 2.047 122.142 120.300 -0.341 0.000 2.165 1666 Y HA -0.277 4.273 4.550 0.000 0.000 0.286 1666 Y C 2.510 178.329 175.900 -0.135 0.000 1.155 1666 Y CA 2.769 60.695 58.100 -0.290 0.000 1.164 1666 Y CB -0.439 37.820 38.460 -0.335 0.000 0.978 1666 Y HN 0.202 nan 8.280 nan 0.000 0.513 1667 K N -0.283 120.131 120.400 0.024 0.000 2.155 1667 K HA -0.145 4.175 4.320 0.000 0.000 0.203 1667 K C 1.930 178.494 176.600 -0.060 0.000 1.052 1667 K CA 1.407 57.678 56.287 -0.026 0.000 0.948 1667 K CB -1.658 30.871 32.500 0.048 0.000 0.728 1667 K HN 0.558 nan 8.250 nan 0.000 0.448 1668 F N 1.335 121.195 119.950 -0.150 0.000 2.146 1668 F HA 0.115 4.642 4.527 -0.000 0.000 0.298 1668 F C 2.579 178.321 175.800 -0.097 0.000 1.096 1668 F CA 1.047 58.972 58.000 -0.126 0.000 1.275 1668 F CB -0.294 38.603 39.000 -0.172 0.000 1.008 1668 F HN 0.225 nan 8.300 nan 0.000 0.480 1669 A N 0.663 123.380 122.820 -0.171 0.000 1.898 1669 A HA -0.093 4.227 4.320 0.000 0.000 0.216 1669 A C 2.382 179.760 177.584 -0.344 0.000 1.181 1669 A CA 2.059 53.946 52.037 -0.250 0.000 0.620 1669 A CB -1.339 17.566 19.000 -0.157 0.000 0.819 1669 A HN 0.397 nan 8.150 nan 0.000 0.442 1670 R N 0.239 120.485 120.500 -0.423 0.000 2.152 1670 R HA -0.028 4.313 4.340 0.000 0.000 0.232 1670 R C 2.024 178.034 176.300 -0.482 0.000 1.117 1670 R CA 1.739 57.551 56.100 -0.480 0.000 0.981 1670 R CB -0.944 29.051 30.300 -0.508 0.000 0.870 1670 R HN 0.550 nan 8.270 nan 0.000 0.451 1671 K N -0.509 119.616 120.400 -0.457 0.000 2.228 1671 K HA -0.024 4.296 4.320 0.000 0.000 0.202 1671 K C 0.735 176.939 176.600 -0.660 0.000 1.051 1671 K CA 0.971 56.931 56.287 -0.545 0.000 0.960 1671 K CB 0.228 32.364 32.500 -0.606 0.000 0.743 1671 K HN 0.654 nan 8.250 nan 0.000 0.458 1672 H N -1.036 117.820 119.070 -0.357 0.000 2.672 1672 H HA 0.121 4.677 4.556 0.000 0.000 0.277 1672 H C -0.436 174.853 175.328 -0.065 0.000 1.074 1672 H CA -0.089 55.815 56.048 -0.239 0.000 1.173 1672 H CB 0.360 29.876 29.762 -0.409 0.000 1.558 1672 H HN 0.255 nan 8.280 nan 0.000 0.539 1673 H N 0.138 119.122 119.070 -0.144 0.000 2.770 1673 H HA -0.123 4.433 4.556 0.000 0.000 0.309 1673 H C -0.016 175.260 175.328 -0.087 0.000 1.206 1673 H CA 0.611 56.592 56.048 -0.112 0.000 1.147 1673 H CB -1.890 27.822 29.762 -0.084 0.000 1.422 1673 H HN 0.375 nan 8.280 nan 0.000 0.420 1674 I N 0.892 121.431 120.570 -0.052 0.000 2.396 1674 I HA 0.116 4.286 4.170 0.000 0.000 0.292 1674 I C 1.093 177.186 176.117 -0.040 0.000 0.999 1674 I CA -0.318 60.961 61.300 -0.036 0.000 1.310 1674 I CB 1.379 39.352 38.000 -0.045 0.000 1.404 1674 I HN -0.046 nan 8.210 nan 0.000 0.496 1675 T N 7.069 121.623 114.554 0.000 0.000 2.834 1675 T HA 0.363 4.713 4.350 0.000 0.000 0.298 1675 T C -0.389 174.335 174.700 0.039 0.000 0.966 1675 T CA -0.071 62.039 62.100 0.017 0.000 1.141 1675 T CB 0.498 69.390 68.868 0.039 0.000 0.905 1675 T HN 0.336 nan 8.240 nan 0.000 0.535 1676 L N 4.573 125.823 121.223 0.045 0.000 2.376 1676 L HA 0.680 5.020 4.340 0.000 0.000 0.275 1676 L C 0.120 177.080 176.870 0.149 0.000 0.987 1676 L CA -0.237 54.661 54.840 0.098 0.000 0.828 1676 L CB 1.849 43.947 42.059 0.065 0.000 1.249 1676 L HN 0.731 nan 8.230 nan 0.000 0.409 1677 T N 0.482 115.136 114.554 0.167 0.000 2.940 1677 T HA 0.415 4.765 4.350 0.000 0.000 0.288 1677 T C 0.741 175.561 174.700 0.201 0.000 1.045 1677 T CA -0.117 62.084 62.100 0.168 0.000 1.018 1677 T CB 1.280 70.220 68.868 0.120 0.000 1.151 1677 T HN 0.695 nan 8.240 nan 0.000 0.529 1678 N N 0.687 119.478 118.700 0.152 0.000 2.395 1678 N HA 0.095 4.835 4.740 0.000 0.000 0.175 1678 N C 0.266 175.821 175.510 0.075 0.000 1.029 1678 N CA 0.372 53.482 53.050 0.100 0.000 0.897 1678 N CB -0.429 38.081 38.487 0.038 0.000 0.991 1678 N HN 0.613 nan 8.380 nan 0.000 0.441 1679 L N 0.766 122.036 121.223 0.078 0.000 2.346 1679 L HA 0.466 4.806 4.340 0.000 0.000 0.274 1679 L C -0.306 176.620 176.870 0.093 0.000 1.007 1679 L CA -1.169 53.712 54.840 0.068 0.000 0.818 1679 L CB 2.601 44.681 42.059 0.036 0.000 1.284 1679 L HN -0.002 nan 8.230 nan 0.000 0.424 1680 I N 2.036 122.674 120.570 0.114 0.000 2.452 1680 I HA 0.189 4.359 4.170 0.000 0.000 0.287 1680 I C 0.501 176.709 176.117 0.151 0.000 1.079 1680 I CA 0.576 61.972 61.300 0.160 0.000 1.387 1680 I CB 0.965 39.093 38.000 0.213 0.000 1.404 1680 I HN 0.740 nan 8.210 nan 0.000 0.522 1681 T N 2.574 117.221 114.554 0.155 0.000 2.905 1681 T HA 0.515 4.865 4.350 0.000 0.000 0.283 1681 T C 1.049 175.887 174.700 0.231 0.000 1.031 1681 T CA 0.198 62.374 62.100 0.126 0.000 1.002 1681 T CB 1.544 70.456 68.868 0.073 0.000 1.200 1681 T HN 0.632 nan 8.240 nan 0.000 0.560 1682 E N -0.074 120.250 120.200 0.208 0.000 2.268 1682 E HA 0.019 4.369 4.350 0.000 0.000 0.195 1682 E C 1.427 178.122 176.600 0.159 0.000 0.995 1682 E CA 1.350 57.903 56.400 0.255 0.000 0.836 1682 E CB -0.771 29.064 29.700 0.225 0.000 0.763 1682 E HN 0.847 nan 8.360 nan 0.000 0.491 1683 E N 0.016 120.291 120.200 0.124 0.000 2.463 1683 E HA 0.141 4.491 4.350 0.000 0.000 0.193 1683 E C 0.037 176.703 176.600 0.110 0.000 1.041 1683 E CA 0.054 56.514 56.400 0.100 0.000 0.879 1683 E CB 0.790 30.538 29.700 0.079 0.000 0.997 1683 E HN 0.305 nan 8.360 nan 0.000 0.478 1684 T N 0.086 114.717 114.554 0.129 0.000 2.907 1684 T HA 0.126 4.476 4.350 0.000 0.000 0.298 1684 T C 1.340 176.123 174.700 0.138 0.000 1.017 1684 T CA 0.414 62.598 62.100 0.140 0.000 1.118 1684 T CB 1.307 70.266 68.868 0.152 0.000 0.948 1684 T HN 0.284 nan 8.240 nan 0.000 0.531 1685 T N -0.612 114.057 114.554 0.191 0.000 2.978 1685 T HA 0.183 4.533 4.350 0.000 0.000 0.248 1685 T C 0.212 175.036 174.700 0.207 0.000 1.018 1685 T CA 0.079 62.315 62.100 0.226 0.000 1.026 1685 T CB 0.037 69.106 68.868 0.334 0.000 1.032 1685 T HN 0.563 nan 8.240 nan 0.000 0.485 1686 H N 0.022 119.150 119.070 0.097 0.000 2.600 1686 H HA 0.725 5.281 4.556 0.000 0.000 0.357 1686 H C -1.324 174.061 175.328 0.095 0.000 1.106 1686 H CA -0.740 55.361 56.048 0.087 0.000 1.193 1686 H CB 2.187 31.961 29.762 0.020 0.000 1.594 1686 H HN 0.043 nan 8.280 nan 0.000 0.526 1687 V N 3.908 123.921 119.914 0.165 0.000 2.378 1687 V HA 0.224 4.344 4.120 0.000 0.000 0.288 1687 V C -0.401 175.789 176.094 0.160 0.000 1.016 1687 V CA -0.844 61.549 62.300 0.154 0.000 0.840 1687 V CB 1.504 33.393 31.823 0.110 0.000 0.994 1687 V HN 0.539 nan 8.190 nan 0.000 0.431 1688 V N 6.007 126.034 119.914 0.188 0.000 2.339 1688 V HA 0.359 4.479 4.120 0.000 0.000 0.261 1688 V C 0.306 176.485 176.094 0.142 0.000 1.058 1688 V CA -0.289 62.128 62.300 0.195 0.000 0.897 1688 V CB 0.780 32.765 31.823 0.271 0.000 1.052 1688 V HN 0.708 nan 8.190 nan 0.000 0.480 1689 M N 3.930 123.599 119.600 0.115 0.000 2.188 1689 M HA 0.374 4.854 4.480 0.000 0.000 0.357 1689 M C 0.024 176.350 176.300 0.043 0.000 1.204 1689 M CA -0.910 54.430 55.300 0.066 0.000 1.095 1689 M CB 1.104 33.742 32.600 0.064 0.000 1.604 1689 M HN 0.523 nan 8.290 nan 0.000 0.464 1690 K N 3.086 123.472 120.400 -0.023 0.000 2.412 1690 K HA 0.210 4.530 4.320 0.000 0.000 0.284 1690 K C -0.174 176.425 176.600 -0.002 0.000 1.046 1690 K CA 0.213 56.471 56.287 -0.049 0.000 0.999 1690 K CB 0.331 32.755 32.500 -0.128 0.000 0.941 1690 K HN 0.854 nan 8.250 nan 0.000 0.474 1691 T N 0.291 114.875 114.554 0.051 0.000 2.724 1691 T HA 0.525 4.875 4.350 0.000 0.000 0.274 1691 T C -0.361 174.472 174.700 0.222 0.000 0.984 1691 T CA -0.740 61.443 62.100 0.138 0.000 1.024 1691 T CB 0.946 69.960 68.868 0.243 0.000 1.320 1691 T HN 0.593 nan 8.240 nan 0.000 0.555 1692 D N -0.401 120.175 120.400 0.294 0.000 2.567 1692 D HA 0.562 5.202 4.640 0.000 0.000 0.275 1692 D C 1.527 178.137 176.300 0.517 0.000 1.195 1692 D CA -0.373 53.841 54.000 0.356 0.000 1.087 1692 D CB 0.318 41.237 40.800 0.198 0.000 1.165 1692 D HN 0.699 nan 8.370 nan 0.000 0.609 1693 A N -1.162 121.839 122.820 0.303 0.000 2.014 1693 A HA 0.103 4.424 4.320 0.000 0.000 0.218 1693 A C 1.971 179.494 177.584 -0.103 0.000 1.163 1693 A CA 1.902 53.984 52.037 0.076 0.000 0.652 1693 A CB -1.389 17.584 19.000 -0.045 0.000 0.808 1693 A HN 0.708 nan 8.150 nan 0.000 0.449 1694 E N -1.263 118.919 120.200 -0.030 0.000 2.445 1694 E HA 0.372 4.723 4.350 0.000 0.000 0.189 1694 E C 0.488 177.087 176.600 -0.002 0.000 1.069 1694 E CA -0.092 56.226 56.400 -0.136 0.000 0.871 1694 E CB -1.491 28.175 29.700 -0.056 0.000 0.991 1694 E HN 0.790 nan 8.360 nan 0.000 0.481 1695 F N -1.649 118.372 119.950 0.118 0.000 3.040 1695 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 1695 F C -0.129 175.721 175.800 0.084 0.000 0.948 1695 F CA -0.370 57.719 58.000 0.148 0.000 1.022 1695 F CB -1.886 37.204 39.000 0.150 0.000 1.023 1695 F HN 0.156 nan 8.300 nan 0.000 0.742 1696 V N 0.417 120.472 119.914 0.235 0.000 2.417 1696 V HA 0.506 4.626 4.120 0.000 0.000 0.291 1696 V C 0.588 176.718 176.094 0.059 0.000 1.024 1696 V CA -0.530 61.834 62.300 0.107 0.000 0.861 1696 V CB 1.568 33.437 31.823 0.077 0.000 0.985 1696 V HN 0.519 nan 8.190 nan 0.000 0.436 1697 C N 2.856 122.127 119.300 -0.049 0.000 2.857 1697 C HA 0.797 5.257 4.460 0.000 0.000 0.397 1697 C C -0.142 174.717 174.990 -0.219 0.000 1.558 1697 C CA -0.844 58.096 59.018 -0.131 0.000 1.694 1697 C CB 1.493 29.114 27.740 -0.198 0.000 2.120 1697 C HN 0.824 nan 8.230 nan 0.000 0.475 1698 E N -0.046 120.009 120.200 -0.242 0.000 2.232 1698 E HA 0.416 4.766 4.350 0.000 0.000 0.265 1698 E C -1.046 175.317 176.600 -0.395 0.000 1.001 1698 E CA -0.556 55.708 56.400 -0.227 0.000 0.870 1698 E CB 1.156 30.789 29.700 -0.111 0.000 1.175 1698 E HN 0.471 nan 8.360 nan 0.000 0.407 1699 R N 1.180 121.509 120.500 -0.286 0.000 2.220 1699 R HA 0.174 4.514 4.340 0.000 0.000 0.340 1699 R C -0.095 176.127 176.300 -0.129 0.000 1.076 1699 R CA 0.032 55.926 56.100 -0.344 0.000 0.920 1699 R CB 0.502 30.684 30.300 -0.197 0.000 1.062 1699 R HN 0.514 nan 8.270 nan 0.000 0.469 1700 T N -0.425 114.069 114.554 -0.099 0.000 2.948 1700 T HA 0.202 4.552 4.350 0.000 0.000 0.285 1700 T C 0.933 175.736 174.700 0.172 0.000 1.019 1700 T CA -1.005 61.133 62.100 0.064 0.000 1.013 1700 T CB 1.112 70.011 68.868 0.052 0.000 1.117 1700 T HN 0.317 nan 8.240 nan 0.000 0.533 1701 L N 0.883 122.258 121.223 0.253 0.000 2.017 1701 L HA 0.079 4.419 4.340 0.000 0.000 0.208 1701 L C 2.547 179.570 176.870 0.256 0.000 1.073 1701 L CA 1.851 56.888 54.840 0.328 0.000 0.745 1701 L CB -0.933 41.268 42.059 0.236 0.000 0.894 1701 L HN 0.769 nan 8.230 nan 0.000 0.432 1702 K N -1.805 118.706 120.400 0.184 0.000 2.218 1702 K HA -0.262 4.058 4.320 0.000 0.000 0.205 1702 K C 2.092 178.773 176.600 0.134 0.000 1.046 1702 K CA 1.848 58.228 56.287 0.155 0.000 0.933 1702 K CB -0.351 32.230 32.500 0.134 0.000 0.728 1702 K HN 0.455 nan 8.250 nan 0.000 0.454 1703 Y N -0.052 120.224 120.300 -0.040 0.000 2.243 1703 Y HA -0.116 4.434 4.550 0.000 0.000 0.293 1703 Y C 1.588 177.400 175.900 -0.146 0.000 1.124 1703 Y CA 1.244 59.260 58.100 -0.140 0.000 1.159 1703 Y CB -0.254 38.046 38.460 -0.266 0.000 1.008 1703 Y HN -0.067 nan 8.280 nan 0.000 0.527 1704 F N -0.190 119.741 119.950 -0.031 0.000 2.146 1704 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 1704 F C 2.139 177.832 175.800 -0.178 0.000 1.096 1704 F CA 1.142 59.056 58.000 -0.144 0.000 1.275 1704 F CB -0.366 38.624 39.000 -0.017 0.000 1.008 1704 F HN -0.010 nan 8.300 nan 0.000 0.480 1705 L N -0.556 120.716 121.223 0.081 0.000 2.141 1705 L HA -0.084 4.256 4.340 0.000 0.000 0.209 1705 L C 2.719 179.510 176.870 -0.133 0.000 1.094 1705 L CA 1.069 55.872 54.840 -0.061 0.000 0.763 1705 L CB -1.311 40.787 42.059 0.066 0.000 0.908 1705 L HN 0.232 nan 8.230 nan 0.000 0.437 1706 G N 0.607 109.349 108.800 -0.098 0.000 2.421 1706 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 1706 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 1706 G C 1.587 176.346 174.900 -0.235 0.000 1.171 1706 G CA 0.578 45.600 45.100 -0.130 0.000 0.775 1706 G HN 0.248 nan 8.290 nan 0.000 0.543 1707 I N 1.332 121.719 120.570 -0.305 0.000 2.202 1707 I HA -0.125 4.045 4.170 0.000 0.000 0.242 1707 I C 3.309 179.220 176.117 -0.343 0.000 1.091 1707 I CA 0.935 62.020 61.300 -0.358 0.000 1.368 1707 I CB -0.316 37.459 38.000 -0.376 0.000 1.058 1707 I HN 0.237 nan 8.210 nan 0.000 0.410 1708 A N 1.017 123.689 122.820 -0.246 0.000 1.978 1708 A HA -0.149 4.172 4.320 0.000 0.000 0.220 1708 A C 2.356 179.763 177.584 -0.295 0.000 1.170 1708 A CA 1.963 53.860 52.037 -0.233 0.000 0.636 1708 A CB -1.320 17.536 19.000 -0.241 0.000 0.810 1708 A HN 0.494 nan 8.150 nan 0.000 0.448 1709 G N -1.825 106.791 108.800 -0.307 0.000 2.572 1709 G HA2 0.310 4.270 3.960 0.000 0.000 0.216 1709 G HA3 0.310 4.270 3.960 0.000 0.000 0.216 1709 G C 1.234 175.984 174.900 -0.250 0.000 1.133 1709 G CA 0.601 45.543 45.100 -0.264 0.000 0.791 1709 G HN 1.690 nan 8.290 nan 0.000 0.538 1710 G N -0.489 108.112 108.800 -0.331 0.000 2.176 1710 G HA2 -0.273 3.687 3.960 0.000 0.000 0.252 1710 G HA3 -0.273 3.687 3.960 0.000 0.000 0.252 1710 G C 0.394 175.081 174.900 -0.354 0.000 1.024 1710 G CA 0.580 45.453 45.100 -0.379 0.000 0.755 1710 G HN 0.617 nan 8.290 nan 0.000 0.507 1711 K N -1.340 118.884 120.400 -0.293 0.000 2.149 1711 K HA 0.421 4.741 4.320 0.000 0.000 0.245 1711 K C 0.184 176.581 176.600 -0.339 0.000 1.024 1711 K CA -0.478 55.668 56.287 -0.234 0.000 0.899 1711 K CB 0.293 32.722 32.500 -0.118 0.000 1.038 1711 K HN 0.260 nan 8.250 nan 0.000 0.496 1712 W N 1.798 122.879 121.300 -0.364 0.000 2.546 1712 W HA 0.208 4.868 4.660 -0.000 0.000 0.323 1712 W C -0.702 175.624 176.519 -0.322 0.000 1.272 1712 W CA -0.490 56.577 57.345 -0.463 0.000 1.404 1712 W CB 0.574 29.479 29.460 -0.926 0.000 1.411 1712 W HN 0.034 nan 8.180 nan 0.000 0.480 1713 V N 6.819 126.727 119.914 -0.010 0.000 2.334 1713 V HA 0.314 4.434 4.120 0.000 0.000 0.267 1713 V C 0.014 176.165 176.094 0.095 0.000 1.040 1713 V CA -0.783 61.538 62.300 0.035 0.000 0.866 1713 V CB 0.212 32.030 31.823 -0.009 0.000 1.019 1713 V HN 0.235 nan 8.190 nan 0.000 0.468 1714 V N 2.557 122.519 119.914 0.080 0.000 2.823 1714 V HA 0.622 4.742 4.120 0.000 0.000 0.312 1714 V C 0.276 176.395 176.094 0.041 0.000 1.072 1714 V CA -0.743 61.578 62.300 0.036 0.000 0.937 1714 V CB 1.855 33.616 31.823 -0.104 0.000 1.013 1714 V HN 0.722 nan 8.190 nan 0.000 0.430 1715 S N 1.298 116.973 115.700 -0.042 0.000 2.593 1715 S HA 0.197 4.667 4.470 0.000 0.000 0.269 1715 S C 0.657 175.267 174.600 0.016 0.000 1.334 1715 S CA 0.009 58.172 58.200 -0.063 0.000 1.015 1715 S CB 0.391 63.379 63.200 -0.354 0.000 0.912 1715 S HN 0.858 nan 8.310 nan 0.000 0.541 1716 Y N 3.033 123.250 120.300 -0.138 0.000 2.509 1716 Y HA 0.026 4.577 4.550 0.000 0.000 0.293 1716 Y C 1.196 176.907 175.900 -0.316 0.000 1.133 1716 Y CA 1.041 59.017 58.100 -0.207 0.000 1.283 1716 Y CB -0.211 38.100 38.460 -0.247 0.000 1.001 1716 Y HN 0.780 nan 8.280 nan 0.000 0.555 1717 F N -1.239 118.522 119.950 -0.315 0.000 2.269 1717 F HA -0.211 4.316 4.527 0.000 0.000 0.301 1717 F C 2.026 177.347 175.800 -0.799 0.000 1.082 1717 F CA 1.058 58.806 58.000 -0.419 0.000 1.360 1717 F CB -0.567 38.407 39.000 -0.044 0.000 1.041 1717 F HN 0.305 nan 8.300 nan 0.000 0.512 1718 W N 0.615 121.290 121.300 -1.042 0.000 2.325 1718 W HA -0.237 4.423 4.660 0.000 0.000 0.299 1718 W C 1.880 177.824 176.519 -0.960 0.000 1.215 1718 W CA 1.737 58.203 57.345 -1.466 0.000 1.244 1718 W CB -0.658 28.333 29.460 -0.782 0.000 1.140 1718 W HN -0.176 nan 8.180 nan 0.000 0.523 1719 V N 0.409 119.697 119.914 -1.044 0.000 2.331 1719 V HA -0.248 3.872 4.120 0.000 0.000 0.242 1719 V C 2.666 178.114 176.094 -1.076 0.000 1.034 1719 V CA 2.563 63.995 62.300 -1.447 0.000 1.027 1719 V CB -1.374 29.784 31.823 -1.109 0.000 0.667 1719 V HN 0.390 nan 8.190 nan 0.000 0.457 1720 T N -1.840 112.205 114.554 -0.849 0.000 2.867 1720 T HA -0.268 4.082 4.350 0.000 0.000 0.268 1720 T C 1.767 176.272 174.700 -0.324 0.000 1.057 1720 T CA 1.892 63.666 62.100 -0.543 0.000 1.136 1720 T CB -0.208 68.357 68.868 -0.506 0.000 0.874 1720 T HN 0.362 nan 8.240 nan 0.000 0.466 1721 Q N 0.415 120.030 119.800 -0.309 0.000 2.245 1721 Q HA 0.196 4.536 4.340 0.000 0.000 0.201 1721 Q C 2.556 178.449 176.000 -0.178 0.000 0.955 1721 Q CA 0.918 56.635 55.803 -0.142 0.000 0.870 1721 Q CB -0.289 28.466 28.738 0.028 0.000 0.945 1721 Q HN 0.538 nan 8.270 nan 0.000 0.461 1722 S N -0.278 115.190 115.700 -0.386 0.000 2.383 1722 S HA -0.076 4.394 4.470 0.000 0.000 0.227 1722 S C 1.656 176.174 174.600 -0.137 0.000 1.026 1722 S CA 0.806 58.825 58.200 -0.303 0.000 0.981 1722 S CB -0.126 62.721 63.200 -0.589 0.000 0.818 1722 S HN 0.340 nan 8.310 nan 0.000 0.472 1723 I N 0.987 121.436 120.570 -0.201 0.000 2.286 1723 I HA -0.163 4.007 4.170 0.000 0.000 0.248 1723 I C 2.281 178.373 176.117 -0.041 0.000 1.115 1723 I CA 1.204 62.463 61.300 -0.069 0.000 1.392 1723 I CB -0.036 37.894 38.000 -0.116 0.000 1.065 1723 I HN 0.110 nan 8.210 nan 0.000 0.418 1724 K N 0.356 120.718 120.400 -0.063 0.000 2.103 1724 K HA -0.073 4.247 4.320 0.000 0.000 0.204 1724 K C 1.446 178.043 176.600 -0.005 0.000 1.052 1724 K CA 1.047 57.318 56.287 -0.027 0.000 0.945 1724 K CB 0.110 32.597 32.500 -0.022 0.000 0.722 1724 K HN 0.277 nan 8.250 nan 0.000 0.443 1725 E N -0.646 119.553 120.200 -0.001 0.000 2.444 1725 E HA 0.048 4.398 4.350 0.000 0.000 0.191 1725 E C 0.370 176.985 176.600 0.024 0.000 1.041 1725 E CA 0.419 56.830 56.400 0.018 0.000 0.883 1725 E CB 0.634 30.354 29.700 0.033 0.000 1.024 1725 E HN 0.311 nan 8.360 nan 0.000 0.470 1726 R N -0.560 119.955 120.500 0.026 0.000 4.024 1726 R HA -0.255 4.085 4.340 0.000 0.000 0.391 1726 R C 0.482 176.822 176.300 0.066 0.000 1.157 1726 R CA 2.133 58.258 56.100 0.042 0.000 1.215 1726 R CB -2.982 27.334 30.300 0.027 0.000 1.738 1726 R HN 0.347 nan 8.270 nan 0.000 0.566 1727 K N -0.120 120.314 120.400 0.057 0.000 2.267 1727 K HA 0.875 5.195 4.320 0.000 0.000 0.246 1727 K C 0.118 176.733 176.600 0.024 0.000 0.954 1727 K CA -0.131 56.189 56.287 0.055 0.000 0.824 1727 K CB 1.403 33.932 32.500 0.049 0.000 1.167 1727 K HN 0.444 nan 8.250 nan 0.000 0.431 1728 M N 4.152 123.741 119.600 -0.018 0.000 2.201 1728 M HA 0.293 4.773 4.480 0.000 0.000 0.345 1728 M C -0.701 175.646 176.300 0.078 0.000 1.352 1728 M CA -0.471 54.779 55.300 -0.083 0.000 1.218 1728 M CB -0.700 31.738 32.600 -0.271 0.000 1.512 1728 M HN 0.612 nan 8.290 nan 0.000 0.447 1729 L N 2.718 124.027 121.223 0.144 0.000 2.466 1729 L HA 0.226 4.566 4.340 0.000 0.000 0.257 1729 L C 0.982 178.138 176.870 0.477 0.000 1.189 1729 L CA -0.581 54.444 54.840 0.307 0.000 0.813 1729 L CB 0.105 42.419 42.059 0.425 0.000 1.118 1729 L HN 0.552 nan 8.230 nan 0.000 0.471 1730 N N 0.627 119.529 118.700 0.337 0.000 2.492 1730 N HA -0.026 4.714 4.740 0.000 0.000 0.262 1730 N C 0.522 176.128 175.510 0.159 0.000 1.202 1730 N CA 0.148 53.314 53.050 0.194 0.000 0.926 1730 N CB 1.112 39.673 38.487 0.123 0.000 1.078 1730 N HN 0.503 nan 8.380 nan 0.000 0.454 1731 E N 1.126 121.173 120.200 -0.254 0.000 2.347 1731 E HA -0.098 4.252 4.350 0.000 0.000 0.196 1731 E C 1.014 177.344 176.600 -0.449 0.000 1.008 1731 E CA 0.761 56.773 56.400 -0.648 0.000 0.852 1731 E CB -0.069 28.920 29.700 -1.186 0.000 0.783 1731 E HN 0.668 nan 8.360 nan 0.000 0.505 1732 H N 0.375 119.241 119.070 -0.340 0.000 2.387 1732 H HA -0.103 4.454 4.556 0.000 0.000 0.299 1732 H C 0.742 176.087 175.328 0.028 0.000 1.099 1732 H CA 1.173 57.196 56.048 -0.041 0.000 1.315 1732 H CB 0.321 30.087 29.762 0.007 0.000 1.380 1732 H HN 0.105 nan 8.280 nan 0.000 0.513 1733 D N -0.903 119.542 120.400 0.074 0.000 2.328 1733 D HA 0.018 4.658 4.640 0.000 0.000 0.221 1733 D C 0.074 176.211 176.300 -0.271 0.000 1.072 1733 D CA 0.443 54.370 54.000 -0.121 0.000 0.850 1733 D CB 0.235 40.873 40.800 -0.270 0.000 0.922 1733 D HN 0.409 nan 8.370 nan 0.000 0.516 1734 F N 0.184 120.208 119.950 0.123 0.000 2.899 1734 F HA 0.138 4.665 4.527 0.000 0.000 0.337 1734 F C 0.843 176.546 175.800 -0.161 0.000 1.129 1734 F CA -0.638 57.320 58.000 -0.071 0.000 1.128 1734 F CB 1.030 39.989 39.000 -0.068 0.000 1.154 1734 F HN -0.269 nan 8.300 nan 0.000 0.531 1735 E N 2.417 122.742 120.200 0.208 0.000 2.452 1735 E HA 0.083 4.433 4.350 0.000 0.000 0.261 1735 E C 0.071 176.791 176.600 0.200 0.000 0.987 1735 E CA -0.261 56.272 56.400 0.222 0.000 0.926 1735 E CB 1.104 30.986 29.700 0.304 0.000 0.934 1735 E HN 0.112 nan 8.360 nan 0.000 0.452 1736 V N 3.872 123.874 119.914 0.147 0.000 2.585 1736 V HA 0.111 4.231 4.120 0.000 0.000 0.296 1736 V C 0.772 176.952 176.094 0.143 0.000 1.035 1736 V CA -0.029 62.377 62.300 0.176 0.000 1.084 1736 V CB 1.472 33.388 31.823 0.156 0.000 0.953 1736 V HN 0.759 nan 8.190 nan 0.000 0.483 1737 R N 3.491 124.088 120.500 0.162 0.000 2.297 1737 R HA 0.492 4.832 4.340 0.000 0.000 0.197 1737 R C 0.723 176.938 176.300 -0.141 0.000 0.943 1737 R CA 0.851 56.979 56.100 0.047 0.000 1.038 1737 R CB 0.058 30.409 30.300 0.084 0.000 0.957 1737 R HN 1.363 nan 8.270 nan 0.000 0.484 1738 G N -0.442 108.261 108.800 -0.162 0.000 2.369 1738 G HA2 0.074 4.034 3.960 0.000 0.000 0.293 1738 G HA3 0.074 4.034 3.960 0.000 0.000 0.293 1738 G C -1.984 172.913 174.900 -0.006 0.000 1.301 1738 G CA -0.513 44.367 45.100 -0.367 0.000 0.913 1738 G HN 0.213 nan 8.290 nan 0.000 0.540 1739 D N -1.818 118.702 120.400 0.200 0.000 2.490 1739 D HA 0.538 5.178 4.640 0.000 0.000 0.232 1739 D C 0.818 177.166 176.300 0.081 0.000 1.053 1739 D CA -0.500 53.532 54.000 0.055 0.000 0.914 1739 D CB 1.990 42.757 40.800 -0.054 0.000 1.431 1739 D HN 0.688 nan 8.370 nan 0.000 0.483 1740 V N 1.114 121.032 119.914 0.006 0.000 3.186 1740 V HA -0.136 3.984 4.120 0.000 0.000 0.270 1740 V C 1.095 177.220 176.094 0.051 0.000 1.149 1740 V CA 1.379 63.696 62.300 0.028 0.000 1.160 1740 V CB -0.272 31.555 31.823 0.005 0.000 0.758 1740 V HN 0.607 nan 8.190 nan 0.000 0.516 1741 V N -0.666 119.288 119.914 0.067 0.000 2.627 1741 V HA 0.026 4.146 4.120 0.000 0.000 0.239 1741 V C 1.988 178.136 176.094 0.090 0.000 1.077 1741 V CA 1.427 63.776 62.300 0.082 0.000 1.103 1741 V CB -0.476 31.408 31.823 0.102 0.000 0.802 1741 V HN 0.486 nan 8.190 nan 0.000 0.482 1742 N N 0.328 119.087 118.700 0.100 0.000 2.336 1742 N HA 0.200 4.940 4.740 0.000 0.000 0.177 1742 N C 0.785 176.356 175.510 0.102 0.000 1.018 1742 N CA 1.285 54.363 53.050 0.046 0.000 0.878 1742 N CB 0.985 39.402 38.487 -0.115 0.000 0.997 1742 N HN 0.538 nan 8.380 nan 0.000 0.433 1743 G N -1.477 107.462 108.800 0.233 0.000 2.384 1743 G HA2 0.307 4.267 3.960 0.000 0.000 0.300 1743 G HA3 0.307 4.267 3.960 0.000 0.000 0.300 1743 G C 0.093 175.137 174.900 0.240 0.000 1.582 1743 G CA -0.122 45.128 45.100 0.251 0.000 0.875 1743 G HN 0.214 nan 8.290 nan 0.000 0.628 1744 R N -0.320 120.253 120.500 0.123 0.000 2.276 1744 R HA 0.194 4.534 4.340 0.000 0.000 0.203 1744 R C 1.458 177.772 176.300 0.023 0.000 1.017 1744 R CA 1.803 57.940 56.100 0.063 0.000 1.010 1744 R CB -0.338 29.989 30.300 0.045 0.000 0.900 1744 R HN 0.521 nan 8.270 nan 0.000 0.469 1745 N N -0.094 118.635 118.700 0.047 0.000 2.193 1745 N HA -0.026 4.714 4.740 0.000 0.000 0.210 1745 N C -0.291 175.231 175.510 0.019 0.000 1.215 1745 N CA -0.233 52.829 53.050 0.021 0.000 0.901 1745 N CB 0.185 38.695 38.487 0.040 0.000 1.060 1745 N HN 0.795 nan 8.380 nan 0.000 0.508 1746 H N 0.410 119.514 119.070 0.055 0.000 3.046 1746 H HA 0.105 4.661 4.556 -0.000 0.000 0.303 1746 H C -0.571 174.791 175.328 0.056 0.000 1.002 1746 H CA 0.256 56.336 56.048 0.053 0.000 1.460 1746 H CB 0.419 30.218 29.762 0.061 0.000 1.493 1746 H HN -0.010 nan 8.280 nan 0.000 0.559 1747 Q N 3.642 123.456 119.800 0.024 0.000 3.247 1747 Q HA 0.156 4.496 4.340 0.000 0.000 0.326 1747 Q C 1.518 177.539 176.000 0.034 0.000 1.402 1747 Q CA 0.102 55.891 55.803 -0.023 0.000 0.994 1747 Q CB 0.055 28.790 28.738 -0.004 0.000 1.647 1747 Q HN 1.000 nan 8.270 nan 0.000 0.523 1748 G N 1.433 110.315 108.800 0.137 0.000 2.480 1748 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 1748 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 1748 G C -1.032 173.862 174.900 -0.010 0.000 1.200 1748 G CA 0.328 45.570 45.100 0.237 0.000 0.782 1748 G HN 0.443 nan 8.290 nan 0.000 0.554 1749 P HA -0.130 nan 4.420 nan 0.000 0.215 1749 P C 1.818 178.953 177.300 -0.275 0.000 1.157 1749 P CA 1.741 64.716 63.100 -0.208 0.000 0.874 1749 P CB -0.069 31.549 31.700 -0.136 0.000 0.790 1750 K N -0.052 120.231 120.400 -0.195 0.000 2.032 1750 K HA -0.210 4.110 4.320 0.000 0.000 0.209 1750 K C 2.325 178.805 176.600 -0.201 0.000 1.048 1750 K CA 1.509 57.671 56.287 -0.208 0.000 0.927 1750 K CB -0.345 32.097 32.500 -0.097 0.000 0.712 1750 K HN -0.143 nan 8.250 nan 0.000 0.441 1751 R N 0.002 120.427 120.500 -0.125 0.000 2.105 1751 R HA -0.151 4.189 4.340 0.000 0.000 0.239 1751 R C 2.172 178.353 176.300 -0.197 0.000 1.135 1751 R CA 1.550 57.609 56.100 -0.068 0.000 0.967 1751 R CB -0.272 30.064 30.300 0.060 0.000 0.861 1751 R HN 0.349 nan 8.270 nan 0.000 0.442 1752 A N 1.341 123.879 122.820 -0.470 0.000 1.897 1752 A HA -0.171 4.149 4.320 0.000 0.000 0.215 1752 A C 2.060 179.259 177.584 -0.641 0.000 1.181 1752 A CA 1.467 52.893 52.037 -1.018 0.000 0.620 1752 A CB -0.405 17.936 19.000 -1.098 0.000 0.821 1752 A HN 0.526 nan 8.150 nan 0.000 0.443 1753 R N -0.466 119.738 120.500 -0.494 0.000 2.119 1753 R HA 0.058 4.398 4.340 0.000 0.000 0.222 1753 R C 1.642 177.763 176.300 -0.299 0.000 1.088 1753 R CA 1.299 57.139 56.100 -0.433 0.000 0.984 1753 R CB -0.404 29.543 30.300 -0.589 0.000 0.884 1753 R HN 0.522 nan 8.270 nan 0.000 0.447 1754 E N 1.521 121.574 120.200 -0.244 0.000 2.107 1754 E HA -0.047 4.303 4.350 0.000 0.000 0.191 1754 E C 0.004 176.548 176.600 -0.094 0.000 0.982 1754 E CA 1.217 57.533 56.400 -0.140 0.000 0.809 1754 E CB 0.262 29.902 29.700 -0.100 0.000 0.756 1754 E HN 0.410 nan 8.360 nan 0.000 0.459 1755 S N 0.275 115.922 115.700 -0.088 0.000 2.601 1755 S HA 0.366 4.836 4.470 0.000 0.000 0.312 1755 S C 0.001 174.597 174.600 -0.006 0.000 1.107 1755 S CA -0.683 57.511 58.200 -0.010 0.000 1.129 1755 S CB 1.968 65.209 63.200 0.068 0.000 0.982 1755 S HN -0.011 nan 8.310 nan 0.000 0.469 1756 Q N 2.010 121.793 119.800 -0.028 0.000 2.171 1756 Q HA 0.219 4.559 4.340 0.000 0.000 0.250 1756 Q C 0.235 176.232 176.000 -0.005 0.000 0.791 1756 Q CA 0.557 56.340 55.803 -0.034 0.000 0.950 1756 Q CB 0.369 29.053 28.738 -0.090 0.000 1.151 1756 Q HN 0.645 nan 8.270 nan 0.000 0.480 1757 D N 0.282 120.680 120.400 -0.003 0.000 2.149 1757 D HA 0.020 4.660 4.640 0.000 0.000 0.201 1757 D C 0.620 176.928 176.300 0.013 0.000 0.972 1757 D CA 1.441 55.443 54.000 0.004 0.000 0.835 1757 D CB 0.062 40.863 40.800 0.001 0.000 0.966 1757 D HN 0.195 nan 8.370 nan 0.000 0.476 1758 R N 0.888 121.399 120.500 0.020 0.000 2.255 1758 R HA 0.581 4.921 4.340 0.000 0.000 0.326 1758 R C -0.214 176.106 176.300 0.034 0.000 0.986 1758 R CA -0.601 55.510 56.100 0.018 0.000 0.847 1758 R CB 0.078 30.384 30.300 0.010 0.000 1.111 1758 R HN 0.008 nan 8.270 nan 0.000 0.452 1759 K N 1.879 122.284 120.400 0.008 0.000 2.259 1759 K HA 0.368 4.688 4.320 0.000 0.000 0.252 1759 K C 1.323 177.820 176.600 -0.172 0.000 0.936 1759 K CA -0.513 55.765 56.287 -0.014 0.000 0.810 1759 K CB 1.909 34.422 32.500 0.022 0.000 1.143 1759 K HN 0.651 nan 8.250 nan 0.000 0.427 1760 I N -1.352 118.918 120.570 -0.501 0.000 2.454 1760 I HA -0.110 4.060 4.170 0.000 0.000 0.254 1760 I C 0.655 176.645 176.117 -0.211 0.000 1.156 1760 I CA 1.415 62.357 61.300 -0.596 0.000 1.433 1760 I CB -0.120 37.202 38.000 -1.131 0.000 1.082 1760 I HN 0.435 nan 8.210 nan 0.000 0.432 1761 F N 0.394 120.266 119.950 -0.130 0.000 2.708 1761 F HA 0.395 4.922 4.527 0.000 0.000 0.300 1761 F C 2.551 178.359 175.800 0.013 0.000 1.118 1761 F CA -0.297 57.685 58.000 -0.030 0.000 1.307 1761 F CB -0.003 38.983 39.000 -0.023 0.000 0.986 1761 F HN 0.019 nan 8.300 nan 0.000 0.522 1762 R N 1.010 121.605 120.500 0.159 0.000 2.133 1762 R HA -0.204 4.136 4.340 0.000 0.000 0.245 1762 R C 1.897 178.264 176.300 0.113 0.000 1.137 1762 R CA 1.832 57.996 56.100 0.106 0.000 0.947 1762 R CB -1.844 28.494 30.300 0.063 0.000 0.865 1762 R HN 0.368 nan 8.270 nan 0.000 0.437 1763 G N -0.420 108.459 108.800 0.132 0.000 4.098 1763 G HA2 0.505 4.465 3.960 0.000 0.000 0.300 1763 G HA3 0.505 4.465 3.960 0.000 0.000 0.300 1763 G C -0.120 174.862 174.900 0.138 0.000 1.187 1763 G CA -0.432 44.738 45.100 0.117 0.000 0.964 1763 G HN 0.346 nan 8.290 nan 0.000 0.559 1764 L N -0.223 121.077 121.223 0.128 0.000 2.342 1764 L HA 0.566 4.906 4.340 0.000 0.000 0.271 1764 L C -0.486 176.425 176.870 0.068 0.000 1.008 1764 L CA -0.886 54.010 54.840 0.094 0.000 0.818 1764 L CB 2.725 44.826 42.059 0.070 0.000 1.296 1764 L HN 0.050 nan 8.230 nan 0.000 0.427 1765 E N 2.275 122.506 120.200 0.052 0.000 2.133 1765 E HA 0.543 4.893 4.350 0.000 0.000 0.274 1765 E C -1.266 175.452 176.600 0.195 0.000 0.930 1765 E CA -0.437 56.044 56.400 0.136 0.000 0.770 1765 E CB 1.743 31.553 29.700 0.184 0.000 1.104 1765 E HN 0.390 nan 8.360 nan 0.000 0.403 1766 I N 3.649 124.325 120.570 0.177 0.000 2.406 1766 I HA 0.280 4.450 4.170 0.000 0.000 0.290 1766 I C -0.835 175.375 176.117 0.155 0.000 0.999 1766 I CA -0.739 60.654 61.300 0.155 0.000 1.124 1766 I CB 1.560 39.584 38.000 0.041 0.000 1.289 1766 I HN 0.530 nan 8.210 nan 0.000 0.441 1767 C N 7.561 126.963 119.300 0.170 0.000 2.316 1767 C HA 0.541 5.001 4.460 0.000 0.000 0.324 1767 C C 0.254 175.325 174.990 0.136 0.000 1.226 1767 C CA -0.676 58.363 59.018 0.036 0.000 1.450 1767 C CB -0.903 26.681 27.740 -0.260 0.000 2.123 1767 C HN 0.880 nan 8.230 nan 0.000 0.454 1768 C N 5.406 124.792 119.300 0.143 0.000 2.593 1768 C HA 0.412 4.872 4.460 0.000 0.000 0.409 1768 C C -0.347 174.899 174.990 0.426 0.000 1.304 1768 C CA -0.161 59.015 59.018 0.263 0.000 2.007 1768 C CB -0.945 26.814 27.740 0.033 0.000 2.614 1768 C HN 0.837 nan 8.230 nan 0.000 0.585 1769 Y N 1.288 121.831 120.300 0.404 0.000 2.477 1769 Y HA 0.641 5.191 4.550 0.000 0.000 0.347 1769 Y C 0.524 176.567 175.900 0.238 0.000 0.981 1769 Y CA 0.969 59.240 58.100 0.285 0.000 1.033 1769 Y CB 1.410 40.014 38.460 0.241 0.000 1.245 1769 Y HN 1.164 nan 8.280 nan 0.000 0.455 1770 G N 4.779 113.305 108.800 -0.456 0.000 2.642 1770 G HA2 -0.175 3.785 3.960 0.000 0.000 0.231 1770 G HA3 -0.175 3.785 3.960 0.000 0.000 0.231 1770 G C -2.869 171.711 174.900 -0.534 0.000 1.338 1770 G CA -0.623 44.046 45.100 -0.717 0.000 0.883 1770 G HN 0.627 nan 8.290 nan 0.000 0.570 1771 P HA 0.717 nan 4.420 nan 0.000 0.282 1771 P C -1.000 175.971 177.300 -0.548 0.000 1.249 1771 P CA -0.153 62.661 63.100 -0.476 0.000 0.806 1771 P CB 0.753 32.159 31.700 -0.490 0.000 0.984 1772 F N -0.704 119.218 119.950 -0.047 0.000 2.601 1772 F HA 0.313 4.840 4.527 0.000 0.000 0.309 1772 F C 1.512 177.322 175.800 0.017 0.000 1.089 1772 F CA -0.228 57.783 58.000 0.019 0.000 0.940 1772 F CB 2.168 41.186 39.000 0.029 0.000 1.273 1772 F HN 0.295 nan 8.300 nan 0.000 0.450 1773 T N -2.525 112.164 114.554 0.224 0.000 3.082 1773 T HA 0.098 4.448 4.350 0.000 0.000 0.235 1773 T C 1.023 175.798 174.700 0.124 0.000 0.991 1773 T CA 0.536 62.717 62.100 0.133 0.000 1.220 1773 T CB -0.119 68.812 68.868 0.105 0.000 0.909 1773 T HN 0.375 nan 8.240 nan 0.000 0.424 1774 N N 0.258 119.040 118.700 0.136 0.000 2.254 1774 N HA 0.402 5.142 4.740 0.000 0.000 0.190 1774 N C -0.263 175.309 175.510 0.104 0.000 1.107 1774 N CA 0.064 53.179 53.050 0.109 0.000 0.869 1774 N CB 0.571 39.124 38.487 0.109 0.000 0.983 1774 N HN 0.448 nan 8.380 nan 0.000 0.487 1775 M N 0.943 120.607 119.600 0.106 0.000 2.327 1775 M HA 0.414 4.894 4.480 0.000 0.000 0.298 1775 M C -2.715 173.612 176.300 0.045 0.000 1.065 1775 M CA -1.898 53.449 55.300 0.078 0.000 0.916 1775 M CB 2.082 34.721 32.600 0.066 0.000 1.630 1775 M HN -0.255 nan 8.290 nan 0.000 0.442 1776 P HA 0.124 nan 4.420 nan 0.000 0.267 1776 P C 0.145 177.426 177.300 -0.032 0.000 1.209 1776 P CA 0.070 63.178 63.100 0.014 0.000 0.763 1776 P CB 0.623 32.337 31.700 0.023 0.000 0.816 1777 T N 2.224 116.727 114.554 -0.084 0.000 2.665 1777 T HA -0.233 4.117 4.350 0.000 0.000 0.268 1777 T C 1.235 175.879 174.700 -0.093 0.000 1.035 1777 T CA 2.273 64.258 62.100 -0.192 0.000 1.151 1777 T CB -0.917 67.828 68.868 -0.206 0.000 0.862 1777 T HN 0.664 nan 8.240 nan 0.000 0.438 1778 D N 0.913 121.292 120.400 -0.035 0.000 2.221 1778 D HA -0.177 4.463 4.640 0.000 0.000 0.204 1778 D C 2.108 178.446 176.300 0.063 0.000 0.982 1778 D CA 0.869 54.872 54.000 0.005 0.000 0.857 1778 D CB -0.196 40.596 40.800 -0.012 0.000 0.934 1778 D HN 0.260 nan 8.370 nan 0.000 0.475 1779 Q N -0.070 119.772 119.800 0.070 0.000 2.020 1779 Q HA -0.011 4.329 4.340 0.000 0.000 0.198 1779 Q C 2.414 178.517 176.000 0.173 0.000 0.974 1779 Q CA 0.582 56.488 55.803 0.171 0.000 0.829 1779 Q CB -0.681 28.146 28.738 0.150 0.000 0.894 1779 Q HN 0.405 nan 8.270 nan 0.000 0.433 1780 L N 1.657 122.908 121.223 0.046 0.000 2.042 1780 L HA -0.195 4.146 4.340 0.000 0.000 0.210 1780 L C 2.032 178.911 176.870 0.016 0.000 1.076 1780 L CA 1.746 56.576 54.840 -0.016 0.000 0.749 1780 L CB -0.257 41.727 42.059 -0.125 0.000 0.893 1780 L HN 0.194 nan 8.230 nan 0.000 0.432 1781 E N -1.403 118.814 120.200 0.028 0.000 2.110 1781 E HA -0.286 4.064 4.350 0.000 0.000 0.193 1781 E C 1.790 178.487 176.600 0.162 0.000 0.988 1781 E CA 1.500 57.941 56.400 0.068 0.000 0.804 1781 E CB -0.412 29.318 29.700 0.050 0.000 0.745 1781 E HN 0.697 nan 8.360 nan 0.000 0.458 1782 W N 1.407 122.708 121.300 0.001 0.000 2.381 1782 W HA -0.121 4.539 4.660 0.000 0.000 0.301 1782 W C 2.122 178.660 176.519 0.033 0.000 1.205 1782 W CA 1.253 58.609 57.345 0.018 0.000 1.285 1782 W CB -0.366 29.103 29.460 0.015 0.000 1.133 1782 W HN -0.039 nan 8.180 nan 0.000 0.521 1783 M N -0.361 119.234 119.600 -0.008 0.000 2.080 1783 M HA -0.224 4.256 4.480 0.000 0.000 0.260 1783 M C 1.799 178.058 176.300 -0.068 0.000 1.068 1783 M CA 2.139 57.350 55.300 -0.147 0.000 1.109 1783 M CB -0.739 31.830 32.600 -0.052 0.000 1.342 1783 M HN -0.119 nan 8.290 nan 0.000 0.405 1784 V N 0.352 120.295 119.914 0.048 0.000 2.407 1784 V HA -0.300 3.820 4.120 0.000 0.000 0.248 1784 V C 2.298 178.492 176.094 0.166 0.000 1.055 1784 V CA 2.161 64.568 62.300 0.179 0.000 1.049 1784 V CB -0.621 31.268 31.823 0.109 0.000 0.662 1784 V HN 0.618 nan 8.190 nan 0.000 0.455 1785 Q N -1.159 118.688 119.800 0.078 0.000 2.119 1785 Q HA -0.170 4.170 4.340 0.000 0.000 0.201 1785 Q C 2.128 178.131 176.000 0.005 0.000 0.972 1785 Q CA 1.241 57.089 55.803 0.074 0.000 0.847 1785 Q CB -0.029 28.781 28.738 0.119 0.000 0.903 1785 Q HN 0.427 nan 8.270 nan 0.000 0.433 1786 L N -0.227 120.913 121.223 -0.139 0.000 2.191 1786 L HA -0.169 4.171 4.340 0.000 0.000 0.212 1786 L C 1.777 178.585 176.870 -0.104 0.000 1.103 1786 L CA 1.209 55.919 54.840 -0.216 0.000 0.769 1786 L CB -0.623 41.157 42.059 -0.465 0.000 0.908 1786 L HN 0.379 nan 8.230 nan 0.000 0.438 1787 C N -0.389 118.880 119.300 -0.051 0.000 2.625 1787 C HA 0.519 4.979 4.460 0.000 0.000 0.285 1787 C C 1.666 176.679 174.990 0.038 0.000 1.279 1787 C CA 0.117 59.101 59.018 -0.057 0.000 1.698 1787 C CB -1.389 26.162 27.740 -0.315 0.000 1.821 1787 C HN 0.763 nan 8.230 nan 0.000 0.600 1788 G N 0.601 109.447 108.800 0.076 0.000 2.132 1788 G HA2 0.009 3.969 3.960 0.000 0.000 0.234 1788 G HA3 0.009 3.969 3.960 0.000 0.000 0.234 1788 G C 0.063 175.047 174.900 0.139 0.000 0.989 1788 G CA 0.145 45.300 45.100 0.092 0.000 0.676 1788 G HN 0.888 nan 8.290 nan 0.000 0.522 1789 A N -0.295 122.635 122.820 0.185 0.000 2.279 1789 A HA 0.833 5.153 4.320 0.000 0.000 0.303 1789 A C 0.712 178.363 177.584 0.111 0.000 1.108 1789 A CA 0.668 52.800 52.037 0.157 0.000 0.830 1789 A CB 1.151 20.239 19.000 0.146 0.000 1.106 1789 A HN 1.245 nan 8.150 nan 0.000 0.493 1790 S N 0.113 115.871 115.700 0.098 0.000 2.489 1790 S HA 0.458 4.928 4.470 0.000 0.000 0.277 1790 S C -0.344 174.313 174.600 0.096 0.000 1.230 1790 S CA -0.443 57.812 58.200 0.091 0.000 1.053 1790 S CB 0.092 63.345 63.200 0.088 0.000 0.955 1790 S HN 0.574 nan 8.310 nan 0.000 0.488 1791 V N 5.980 125.944 119.914 0.083 0.000 2.407 1791 V HA 0.476 4.596 4.120 0.000 0.000 0.278 1791 V C -0.070 176.053 176.094 0.049 0.000 1.037 1791 V CA -0.599 61.743 62.300 0.070 0.000 0.900 1791 V CB 1.462 33.326 31.823 0.068 0.000 0.983 1791 V HN 0.628 nan 8.190 nan 0.000 0.459 1792 V N 4.639 124.567 119.914 0.023 0.000 2.495 1792 V HA 0.541 4.661 4.120 0.000 0.000 0.298 1792 V C 0.857 176.905 176.094 -0.077 0.000 1.031 1792 V CA 0.021 62.294 62.300 -0.045 0.000 0.871 1792 V CB 1.640 33.395 31.823 -0.113 0.000 0.988 1792 V HN 0.986 nan 8.190 nan 0.000 0.432 1793 K N 3.318 123.684 120.400 -0.057 0.000 2.379 1793 K HA 0.308 4.628 4.320 0.000 0.000 0.194 1793 K C 0.601 177.183 176.600 -0.030 0.000 1.031 1793 K CA 0.654 56.925 56.287 -0.027 0.000 1.037 1793 K CB 0.247 32.742 32.500 -0.007 0.000 0.824 1793 K HN 0.652 nan 8.250 nan 0.000 0.516 1794 E N -0.686 119.460 120.200 -0.090 0.000 2.331 1794 E HA 0.345 4.695 4.350 0.000 0.000 0.275 1794 E C 0.292 176.758 176.600 -0.224 0.000 0.895 1794 E CA -0.489 55.861 56.400 -0.082 0.000 0.753 1794 E CB 2.098 31.776 29.700 -0.038 0.000 1.216 1794 E HN 0.087 nan 8.360 nan 0.000 0.434 1795 L N 1.015 122.103 121.223 -0.224 0.000 2.127 1795 L HA -0.212 4.128 4.340 0.000 0.000 0.211 1795 L C 1.990 178.699 176.870 -0.268 0.000 1.089 1795 L CA 1.670 56.289 54.840 -0.369 0.000 0.757 1795 L CB -0.199 41.673 42.059 -0.311 0.000 0.899 1795 L HN 0.430 nan 8.230 nan 0.000 0.434 1796 S N -2.735 112.885 115.700 -0.134 0.000 2.562 1796 S HA -0.007 4.463 4.470 0.000 0.000 0.221 1796 S C 1.503 176.082 174.600 -0.036 0.000 0.975 1796 S CA 0.340 58.512 58.200 -0.047 0.000 0.918 1796 S CB 0.088 63.276 63.200 -0.019 0.000 0.772 1796 S HN 0.242 nan 8.310 nan 0.000 0.531 1797 S N 1.124 116.760 115.700 -0.106 0.000 2.660 1797 S HA 0.364 4.834 4.470 0.000 0.000 0.227 1797 S C 0.036 174.633 174.600 -0.006 0.000 0.948 1797 S CA -0.592 57.574 58.200 -0.058 0.000 0.948 1797 S CB -0.431 62.726 63.200 -0.072 0.000 0.779 1797 S HN 0.507 nan 8.310 nan 0.000 0.487 1798 F N 2.432 122.376 119.950 -0.010 0.000 2.506 1798 F HA 0.089 4.616 4.527 0.000 0.000 0.351 1798 F C 0.976 176.766 175.800 -0.016 0.000 1.136 1798 F CA -0.200 57.790 58.000 -0.016 0.000 1.298 1798 F CB 0.630 39.615 39.000 -0.025 0.000 1.145 1798 F HN -0.058 nan 8.300 nan 0.000 0.593 1799 T N 3.689 118.374 114.554 0.219 0.000 2.767 1799 T HA 0.303 4.653 4.350 0.000 0.000 0.284 1799 T C 0.920 175.630 174.700 0.018 0.000 0.973 1799 T CA -0.612 61.539 62.100 0.084 0.000 0.996 1799 T CB 1.357 70.258 68.868 0.054 0.000 0.927 1799 T HN 0.587 nan 8.240 nan 0.000 0.456 1800 L N 2.033 123.261 121.223 0.009 0.000 2.650 1800 L HA 0.533 4.874 4.340 0.000 0.000 0.235 1800 L C 1.447 178.291 176.870 -0.042 0.000 1.149 1800 L CA 0.253 55.079 54.840 -0.023 0.000 0.887 1800 L CB -1.521 40.533 42.059 -0.008 0.000 1.021 1800 L HN 0.883 nan 8.230 nan 0.000 0.441 1801 G N -0.612 108.164 108.800 -0.041 0.000 2.365 1801 G HA2 0.286 4.246 3.960 0.000 0.000 0.249 1801 G HA3 0.286 4.246 3.960 0.000 0.000 0.249 1801 G C 1.312 176.161 174.900 -0.084 0.000 1.288 1801 G CA 0.547 45.617 45.100 -0.049 0.000 0.887 1801 G HN 0.819 nan 8.290 nan 0.000 0.524 1802 T N 0.673 115.182 114.554 -0.075 0.000 2.649 1802 T HA -0.185 4.166 4.350 0.000 0.000 0.268 1802 T C 2.356 176.963 174.700 -0.155 0.000 1.036 1802 T CA 2.069 64.113 62.100 -0.092 0.000 1.157 1802 T CB -0.620 68.214 68.868 -0.057 0.000 0.861 1802 T HN 0.683 nan 8.240 nan 0.000 0.445 1803 G N 0.630 109.344 108.800 -0.143 0.000 2.848 1803 G HA2 0.330 4.290 3.960 0.000 0.000 0.208 1803 G HA3 0.330 4.290 3.960 0.000 0.000 0.208 1803 G C 0.301 175.008 174.900 -0.323 0.000 1.152 1803 G CA 0.291 45.280 45.100 -0.185 0.000 0.789 1803 G HN 0.602 nan 8.290 nan 0.000 0.531 1804 V N 0.766 120.482 119.914 -0.330 0.000 2.398 1804 V HA 0.368 4.488 4.120 0.000 0.000 0.286 1804 V C -0.841 174.984 176.094 -0.447 0.000 1.026 1804 V CA -1.137 60.976 62.300 -0.311 0.000 0.868 1804 V CB 1.161 32.899 31.823 -0.141 0.000 0.982 1804 V HN 0.317 nan 8.190 nan 0.000 0.443 1805 H N 5.265 124.271 119.070 -0.107 0.000 2.556 1805 H HA 0.447 5.003 4.556 -0.000 0.000 0.310 1805 H C -2.531 172.636 175.328 -0.268 0.000 1.057 1805 H CA -1.979 53.967 56.048 -0.171 0.000 1.264 1805 H CB 1.358 31.041 29.762 -0.131 0.000 1.404 1805 H HN 0.466 nan 8.280 nan 0.000 0.462 1806 P HA 0.209 nan 4.420 nan 0.000 0.286 1806 P C -0.507 176.489 177.300 -0.507 0.000 1.269 1806 P CA -0.121 62.476 63.100 -0.839 0.000 0.787 1806 P CB 1.225 31.958 31.700 -1.613 0.000 0.920 1807 I N 2.619 123.042 120.570 -0.245 0.000 2.582 1807 I HA 0.319 4.489 4.170 0.000 0.000 0.292 1807 I C -0.438 175.759 176.117 0.134 0.000 1.066 1807 I CA -1.214 60.009 61.300 -0.129 0.000 1.053 1807 I CB 2.600 40.426 38.000 -0.290 0.000 1.241 1807 I HN -0.003 nan 8.210 nan 0.000 0.421 1808 V N 6.317 126.284 119.914 0.089 0.000 2.398 1808 V HA 0.448 4.568 4.120 0.000 0.000 0.286 1808 V C -0.160 176.005 176.094 0.119 0.000 1.026 1808 V CA -0.730 61.665 62.300 0.157 0.000 0.868 1808 V CB 1.591 33.497 31.823 0.138 0.000 0.982 1808 V HN 0.377 nan 8.190 nan 0.000 0.443 1809 V N 5.329 125.366 119.914 0.204 0.000 2.417 1809 V HA 0.623 4.743 4.120 0.000 0.000 0.291 1809 V C -0.190 176.164 176.094 0.434 0.000 1.024 1809 V CA -0.513 61.940 62.300 0.255 0.000 0.861 1809 V CB 1.826 33.789 31.823 0.233 0.000 0.985 1809 V HN 0.616 nan 8.190 nan 0.000 0.436 1810 V N 3.945 124.075 119.914 0.361 0.000 2.876 1810 V HA 0.471 4.591 4.120 0.000 0.000 0.312 1810 V C -0.599 175.606 176.094 0.185 0.000 1.085 1810 V CA -0.510 61.970 62.300 0.301 0.000 0.945 1810 V CB 2.282 34.242 31.823 0.229 0.000 1.017 1810 V HN 0.923 nan 8.190 nan 0.000 0.428 1811 Q N 5.130 124.891 119.800 -0.065 0.000 2.462 1811 Q HA 0.345 4.685 4.340 0.000 0.000 0.247 1811 Q C -2.086 173.985 176.000 0.118 0.000 1.044 1811 Q CA -1.761 54.051 55.803 0.016 0.000 0.803 1811 Q CB 2.090 30.823 28.738 -0.008 0.000 1.190 1811 Q HN 0.460 nan 8.270 nan 0.000 0.507 1812 P HA -0.202 nan 4.420 nan 0.000 0.215 1812 P C 0.603 178.043 177.300 0.232 0.000 1.157 1812 P CA 1.436 64.487 63.100 -0.081 0.000 0.874 1812 P CB 0.160 31.590 31.700 -0.449 0.000 0.790 1813 D N -0.450 120.036 120.400 0.145 0.000 2.350 1813 D HA -0.085 4.555 4.640 0.000 0.000 0.216 1813 D C 1.533 177.936 176.300 0.171 0.000 0.968 1813 D CA 0.991 55.083 54.000 0.154 0.000 0.894 1813 D CB -0.694 40.165 40.800 0.098 0.000 0.909 1813 D HN 0.153 nan 8.370 nan 0.000 0.520 1814 A N -0.041 122.896 122.820 0.196 0.000 2.119 1814 A HA 0.058 4.378 4.320 0.000 0.000 0.216 1814 A C 0.407 178.056 177.584 0.108 0.000 1.152 1814 A CA -0.203 51.899 52.037 0.107 0.000 0.708 1814 A CB -0.548 18.450 19.000 -0.005 0.000 0.805 1814 A HN 0.128 nan 8.150 nan 0.000 0.460 1815 W N -0.665 120.626 121.300 -0.016 0.000 2.216 1815 W HA 0.540 5.200 4.660 0.000 0.000 0.326 1815 W C 1.381 177.863 176.519 -0.062 0.000 1.319 1815 W CA 0.699 58.011 57.345 -0.056 0.000 1.213 1815 W CB 0.514 29.933 29.460 -0.068 0.000 1.171 1815 W HN 0.271 nan 8.180 nan 0.000 0.557 1816 T N 0.275 114.883 114.554 0.091 0.000 3.111 1816 T HA 0.178 4.528 4.350 0.000 0.000 0.236 1816 T C 1.032 175.746 174.700 0.024 0.000 0.984 1816 T CA 0.826 62.949 62.100 0.038 0.000 1.195 1816 T CB -0.540 68.323 68.868 -0.008 0.000 0.929 1816 T HN 0.355 nan 8.240 nan 0.000 0.431 1817 E N 1.863 122.069 120.200 0.010 0.000 1.892 1817 E HA 0.482 4.833 4.350 0.000 0.000 0.271 1817 E C 0.688 177.287 176.600 -0.002 0.000 1.146 1817 E CA 0.428 56.827 56.400 -0.002 0.000 1.096 1817 E CB -1.403 28.291 29.700 -0.010 0.000 1.155 1817 E HN 0.731 nan 8.360 nan 0.000 0.458 1818 D N 0.073 120.433 120.400 -0.067 0.000 2.333 1818 D HA -0.017 4.623 4.640 0.000 0.000 0.208 1818 D C 1.663 177.483 176.300 -0.800 0.000 0.984 1818 D CA 0.845 54.715 54.000 -0.216 0.000 0.873 1818 D CB -0.523 40.216 40.800 -0.102 0.000 0.935 1818 D HN 0.693 nan 8.370 nan 0.000 0.521 1819 N N 0.435 118.832 118.700 -0.504 0.000 2.551 1819 N HA 0.347 5.087 4.740 0.000 0.000 0.199 1819 N C 1.936 177.095 175.510 -0.586 0.000 1.277 1819 N CA 0.924 53.643 53.050 -0.553 0.000 0.870 1819 N CB -0.516 37.867 38.487 -0.172 0.000 1.028 1819 N HN 0.483 nan 8.380 nan 0.000 0.452 1820 G N -0.490 107.898 108.800 -0.687 0.000 2.887 1820 G HA2 0.230 4.190 3.960 0.000 0.000 0.211 1820 G HA3 0.230 4.190 3.960 0.000 0.000 0.211 1820 G C 0.924 175.556 174.900 -0.447 0.000 1.152 1820 G CA 0.565 45.483 45.100 -0.303 0.000 0.769 1820 G HN 0.634 nan 8.290 nan 0.000 0.541 1821 F N -0.240 119.091 119.950 -1.033 0.000 2.771 1821 F HA 0.272 4.799 4.527 0.000 0.000 0.299 1821 F C 1.498 177.057 175.800 -0.401 0.000 1.177 1821 F CA -0.698 56.716 58.000 -0.976 0.000 1.450 1821 F CB -1.172 36.968 39.000 -1.433 0.000 1.114 1821 F HN 0.287 nan 8.300 nan 0.000 0.587 1822 H N -0.482 118.640 119.070 0.086 0.000 2.551 1822 H HA 0.515 5.071 4.556 0.000 0.000 0.271 1822 H C 1.633 176.981 175.328 0.033 0.000 0.984 1822 H CA 0.298 56.395 56.048 0.080 0.000 1.164 1822 H CB 0.479 30.282 29.762 0.070 0.000 1.437 1822 H HN 0.358 nan 8.280 nan 0.000 0.550 1823 A N 0.342 123.241 122.820 0.132 0.000 2.465 1823 A HA 0.182 4.502 4.320 0.000 0.000 0.255 1823 A C 1.516 179.160 177.584 0.100 0.000 1.274 1823 A CA -0.204 51.895 52.037 0.105 0.000 0.920 1823 A CB -0.289 18.768 19.000 0.095 0.000 1.033 1823 A HN 0.272 nan 8.150 nan 0.000 0.516 1824 I N -0.476 120.155 120.570 0.101 0.000 2.617 1824 I HA -0.078 4.092 4.170 0.000 0.000 0.256 1824 I C 2.456 178.584 176.117 0.018 0.000 1.167 1824 I CA 1.114 62.441 61.300 0.045 0.000 1.469 1824 I CB -0.106 37.919 38.000 0.041 0.000 1.098 1824 I HN 0.378 nan 8.210 nan 0.000 0.436 1825 G N -0.038 108.782 108.800 0.034 0.000 2.509 1825 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 1825 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 1825 G C 1.555 176.465 174.900 0.017 0.000 1.124 1825 G CA 0.197 45.308 45.100 0.018 0.000 0.776 1825 G HN 0.346 nan 8.290 nan 0.000 0.547 1826 Q N -0.606 119.209 119.800 0.027 0.000 2.123 1826 Q HA 0.124 4.464 4.340 0.000 0.000 0.199 1826 Q C 2.586 178.598 176.000 0.020 0.000 0.966 1826 Q CA 1.031 56.849 55.803 0.024 0.000 0.845 1826 Q CB -0.097 28.662 28.738 0.034 0.000 0.907 1826 Q HN 0.508 nan 8.270 nan 0.000 0.439 1827 M N -0.975 118.634 119.600 0.015 0.000 2.334 1827 M HA 0.080 4.560 4.480 0.000 0.000 0.266 1827 M C 0.657 176.963 176.300 0.011 0.000 1.082 1827 M CA 0.187 55.490 55.300 0.006 0.000 1.141 1827 M CB 0.480 33.067 32.600 -0.020 0.000 1.380 1827 M HN 0.267 nan 8.290 nan 0.000 0.440 1828 C N -1.383 117.927 119.300 0.017 0.000 3.170 1828 C HA 0.738 5.198 4.460 0.000 0.000 0.319 1828 C C -0.155 174.849 174.990 0.023 0.000 1.260 1828 C CA -1.030 58.014 59.018 0.044 0.000 1.374 1828 C CB 0.730 28.538 27.740 0.114 0.000 1.739 1828 C HN 0.411 nan 8.230 nan 0.000 0.479 1829 E N 0.351 120.555 120.200 0.008 0.000 1.936 1829 E HA 0.664 5.014 4.350 0.000 0.000 0.267 1829 E C -0.108 176.453 176.600 -0.065 0.000 1.076 1829 E CA 0.292 56.676 56.400 -0.025 0.000 0.870 1829 E CB 0.515 30.197 29.700 -0.030 0.000 1.093 1829 E HN 2.317 nan 8.360 nan 0.000 0.411 1830 A N 3.303 126.085 122.820 -0.063 0.000 2.577 1830 A HA 0.760 5.080 4.320 0.000 0.000 0.297 1830 A C -2.976 174.557 177.584 -0.084 0.000 1.060 1830 A CA -1.244 50.721 52.037 -0.120 0.000 0.697 1830 A CB 1.485 20.399 19.000 -0.143 0.000 1.281 1830 A HN 0.456 nan 8.150 nan 0.000 0.402 1831 P HA 0.360 nan 4.420 nan 0.000 0.269 1831 P C -0.608 176.631 177.300 -0.102 0.000 1.209 1831 P CA 0.045 63.072 63.100 -0.122 0.000 0.776 1831 P CB 0.872 32.462 31.700 -0.185 0.000 0.876 1832 V N 3.221 123.090 119.914 -0.075 0.000 2.409 1832 V HA 0.304 4.424 4.120 0.000 0.000 0.291 1832 V C 0.620 176.673 176.094 -0.068 0.000 1.020 1832 V CA -0.667 61.609 62.300 -0.040 0.000 0.848 1832 V CB 1.577 33.408 31.823 0.014 0.000 0.990 1832 V HN 0.470 nan 8.190 nan 0.000 0.430 1833 V N 1.490 121.356 119.914 -0.080 0.000 2.994 1833 V HA 0.724 4.844 4.120 0.000 0.000 0.318 1833 V C 0.235 176.363 176.094 0.058 0.000 1.085 1833 V CA -0.638 61.634 62.300 -0.048 0.000 0.998 1833 V CB 1.726 33.437 31.823 -0.186 0.000 1.063 1833 V HN 0.735 nan 8.190 nan 0.000 0.447 1834 T N 0.502 115.128 114.554 0.121 0.000 2.899 1834 T HA 0.195 4.545 4.350 0.000 0.000 0.295 1834 T C 1.175 176.016 174.700 0.235 0.000 1.033 1834 T CA -0.137 62.053 62.100 0.150 0.000 1.084 1834 T CB 0.615 69.566 68.868 0.138 0.000 0.979 1834 T HN 0.861 nan 8.240 nan 0.000 0.532 1835 R N 1.386 122.027 120.500 0.235 0.000 2.159 1835 R HA -0.094 4.246 4.340 0.000 0.000 0.237 1835 R C 1.683 178.083 176.300 0.166 0.000 1.131 1835 R CA 1.338 57.582 56.100 0.240 0.000 0.982 1835 R CB -0.113 30.358 30.300 0.284 0.000 0.868 1835 R HN 0.677 nan 8.270 nan 0.000 0.453 1836 E N -0.711 119.614 120.200 0.208 0.000 2.265 1836 E HA -0.214 4.136 4.350 0.000 0.000 0.196 1836 E C 1.411 178.070 176.600 0.098 0.000 0.996 1836 E CA 0.721 57.248 56.400 0.212 0.000 0.832 1836 E CB -0.295 29.602 29.700 0.329 0.000 0.756 1836 E HN 0.455 nan 8.360 nan 0.000 0.491 1837 W N 1.143 122.302 121.300 -0.236 0.000 2.358 1837 W HA -0.220 4.440 4.660 -0.000 0.000 0.303 1837 W C 1.944 178.262 176.519 -0.335 0.000 1.208 1837 W CA 1.424 58.304 57.345 -0.774 0.000 1.274 1837 W CB -0.335 28.738 29.460 -0.645 0.000 1.138 1837 W HN -0.181 nan 8.180 nan 0.000 0.515 1838 V N 1.286 121.063 119.914 -0.229 0.000 2.261 1838 V HA -0.343 3.777 4.120 0.000 0.000 0.246 1838 V C 2.451 178.342 176.094 -0.338 0.000 1.047 1838 V CA 2.102 64.210 62.300 -0.320 0.000 1.015 1838 V CB -1.215 30.558 31.823 -0.082 0.000 0.642 1838 V HN 0.240 nan 8.190 nan 0.000 0.446 1839 L N -0.194 120.847 121.223 -0.305 0.000 1.989 1839 L HA -0.219 4.121 4.340 0.000 0.000 0.211 1839 L C 2.461 179.283 176.870 -0.080 0.000 1.071 1839 L CA 1.985 56.587 54.840 -0.397 0.000 0.749 1839 L CB -0.915 40.946 42.059 -0.330 0.000 0.890 1839 L HN 0.357 nan 8.230 nan 0.000 0.431 1840 D N -0.400 119.965 120.400 -0.059 0.000 2.117 1840 D HA -0.148 4.492 4.640 0.000 0.000 0.197 1840 D C 2.414 178.631 176.300 -0.137 0.000 0.987 1840 D CA 1.236 55.232 54.000 -0.007 0.000 0.829 1840 D CB -0.066 40.785 40.800 0.085 0.000 0.961 1840 D HN 0.094 nan 8.370 nan 0.000 0.460 1841 S N -0.422 115.069 115.700 -0.349 0.000 2.356 1841 S HA -0.109 4.361 4.470 0.000 0.000 0.223 1841 S C 2.224 176.615 174.600 -0.349 0.000 1.032 1841 S CA 0.609 58.550 58.200 -0.432 0.000 1.005 1841 S CB -0.150 62.627 63.200 -0.705 0.000 0.867 1841 S HN 0.073 nan 8.310 nan 0.000 0.449 1842 V N 1.703 121.458 119.914 -0.265 0.000 2.307 1842 V HA -0.152 3.969 4.120 0.000 0.000 0.245 1842 V C 2.591 178.712 176.094 0.045 0.000 1.045 1842 V CA 1.618 63.843 62.300 -0.124 0.000 1.024 1842 V CB -1.156 30.627 31.823 -0.067 0.000 0.651 1842 V HN 0.524 nan 8.190 nan 0.000 0.449 1843 A N -0.023 122.893 122.820 0.160 0.000 1.865 1843 A HA -0.194 4.126 4.320 0.000 0.000 0.217 1843 A C 2.128 179.715 177.584 0.006 0.000 1.191 1843 A CA 2.002 54.120 52.037 0.135 0.000 0.623 1843 A CB -0.628 18.529 19.000 0.261 0.000 0.826 1843 A HN 0.517 nan 8.150 nan 0.000 0.444 1844 L N -3.233 117.918 121.223 -0.120 0.000 2.376 1844 L HA -0.011 4.329 4.340 0.000 0.000 0.219 1844 L C 0.844 177.741 176.870 0.045 0.000 1.133 1844 L CA 0.180 54.941 54.840 -0.131 0.000 0.816 1844 L CB -0.443 41.517 42.059 -0.165 0.000 0.933 1844 L HN 0.490 nan 8.230 nan 0.000 0.449 1845 Y N 1.726 121.937 120.300 -0.150 0.000 2.981 1845 Y HA -0.331 4.219 4.550 -0.000 0.000 0.204 1845 Y C 0.108 175.904 175.900 -0.173 0.000 1.265 1845 Y CA 0.572 58.553 58.100 -0.199 0.000 0.941 1845 Y CB -1.226 37.128 38.460 -0.176 0.000 1.254 1845 Y HN 0.366 nan 8.280 nan 0.000 0.469 1846 Q N 0.906 120.514 119.800 -0.320 0.000 2.281 1846 Q HA 0.281 4.621 4.340 0.000 0.000 0.263 1846 Q C -1.062 174.780 176.000 -0.264 0.000 0.989 1846 Q CA -0.702 54.951 55.803 -0.250 0.000 0.852 1846 Q CB 1.822 30.497 28.738 -0.106 0.000 1.337 1846 Q HN 0.394 nan 8.270 nan 0.000 0.418 1847 C N 4.030 123.197 119.300 -0.222 0.000 2.610 1847 C HA 0.128 4.588 4.460 0.000 0.000 0.382 1847 C C 0.264 175.278 174.990 0.040 0.000 1.287 1847 C CA -0.125 58.838 59.018 -0.093 0.000 1.640 1847 C CB -0.536 27.227 27.740 0.039 0.000 2.335 1847 C HN 0.575 nan 8.230 nan 0.000 0.577 1848 Q N 3.121 122.935 119.800 0.023 0.000 2.364 1848 Q HA 0.151 4.491 4.340 0.000 0.000 0.267 1848 Q C 0.125 176.374 176.000 0.415 0.000 0.999 1848 Q CA 0.338 56.248 55.803 0.179 0.000 0.886 1848 Q CB 0.730 29.513 28.738 0.076 0.000 1.243 1848 Q HN 0.841 nan 8.270 nan 0.000 0.415 1849 E N 1.644 122.023 120.200 0.299 0.000 2.344 1849 E HA 0.014 4.364 4.350 0.000 0.000 0.270 1849 E C 0.427 177.187 176.600 0.266 0.000 1.021 1849 E CA 0.056 56.590 56.400 0.223 0.000 0.887 1849 E CB 0.339 30.116 29.700 0.127 0.000 0.997 1849 E HN 0.595 nan 8.360 nan 0.000 0.429 1850 L N 3.312 124.580 121.223 0.075 0.000 2.129 1850 L HA -0.229 4.111 4.340 0.000 0.000 0.212 1850 L C 1.306 178.225 176.870 0.081 0.000 1.087 1850 L CA 1.033 55.834 54.840 -0.064 0.000 0.757 1850 L CB -0.553 41.340 42.059 -0.276 0.000 0.896 1850 L HN 0.637 nan 8.230 nan 0.000 0.434 1851 D N 0.302 120.738 120.400 0.060 0.000 2.248 1851 D HA -0.240 4.400 4.640 0.000 0.000 0.189 1851 D C 2.086 178.401 176.300 0.025 0.000 1.011 1851 D CA 2.405 56.422 54.000 0.029 0.000 0.868 1851 D CB -0.415 40.400 40.800 0.024 0.000 0.931 1851 D HN 0.408 nan 8.370 nan 0.000 0.449 1852 T N -1.877 112.702 114.554 0.040 0.000 3.023 1852 T HA -0.080 4.270 4.350 0.000 0.000 0.266 1852 T C 1.370 175.941 174.700 -0.216 0.000 1.093 1852 T CA 0.591 62.609 62.100 -0.137 0.000 1.129 1852 T CB -0.270 68.428 68.868 -0.283 0.000 0.899 1852 T HN 0.239 nan 8.240 nan 0.000 0.491 1853 Y N 0.421 120.737 120.300 0.027 0.000 2.507 1853 Y HA 0.503 5.053 4.550 -0.000 0.000 0.254 1853 Y C 0.585 176.462 175.900 -0.039 0.000 1.171 1853 Y CA -1.035 57.084 58.100 0.033 0.000 1.238 1853 Y CB -0.078 38.462 38.460 0.134 0.000 1.148 1853 Y HN 0.117 nan 8.280 nan 0.000 0.525 1854 L N 1.583 122.841 121.223 0.058 0.000 2.360 1854 L HA 0.187 4.527 4.340 0.000 0.000 0.276 1854 L C -0.381 176.469 176.870 -0.034 0.000 1.121 1854 L CA -0.151 54.680 54.840 -0.015 0.000 0.845 1854 L CB 0.658 42.694 42.059 -0.039 0.000 1.143 1854 L HN 0.109 nan 8.230 nan 0.000 0.452 1855 I N 6.983 127.524 120.570 -0.048 0.000 2.352 1855 I HA 0.170 4.340 4.170 0.000 0.000 0.290 1855 I C -1.705 174.401 176.117 -0.019 0.000 1.036 1855 I CA -1.654 59.612 61.300 -0.056 0.000 1.336 1855 I CB 0.907 38.833 38.000 -0.124 0.000 1.407 1855 I HN 0.395 nan 8.210 nan 0.000 0.497 1856 P HA 0.002 nan 4.420 nan 0.000 0.262 1856 P C -0.901 176.358 177.300 -0.068 0.000 1.199 1856 P CA -0.124 62.928 63.100 -0.080 0.000 0.763 1856 P CB 0.479 32.093 31.700 -0.142 0.000 0.790 1857 Q N 2.194 121.974 119.800 -0.035 0.000 2.221 1857 Q HA 0.466 4.806 4.340 0.000 0.000 0.242 1857 Q C 0.012 175.995 176.000 -0.029 0.000 0.940 1857 Q CA -0.785 55.018 55.803 0.000 0.000 0.896 1857 Q CB 1.481 30.227 28.738 0.013 0.000 1.226 1857 Q HN 0.393 nan 8.270 nan 0.000 0.463 1858 I N 1.708 122.278 120.570 -0.000 0.000 2.562 1858 I HA 0.331 4.501 4.170 0.000 0.000 0.301 1858 I C -1.942 174.174 176.117 -0.002 0.000 1.003 1858 I CA -2.059 59.233 61.300 -0.013 0.000 1.127 1858 I CB 1.300 39.301 38.000 0.002 0.000 1.304 1858 I HN 0.487 nan 8.210 nan 0.000 0.446 1859 P HA 0.000 nan 4.420 nan 0.000 0.216 1859 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 1859 P CB 0.000 31.695 31.700 -0.009 0.000 0.726