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 1t15_1_A DATA FIRST_RESID 1649 DATA SEQUENCE RMSMVVSGLT PEEFMLVYKF ARKHHITLTN LITEETTHVV MKTDAEFVCE DATA SEQUENCE RTLKYFLGIA GGKWVVSYFW VTQSIKERKM LNEHDFEVRG DVVNGRNHQG DATA SEQUENCE PKRARESQDR KIFRGLEICC YGPFTNMPTD QLEWMVQLCG ASVVKELSSF DATA SEQUENCE TLGTGVHPIV VVQPDAWTED NGFHAIGQMC EAPVVTREWV LDSVALYQCQ DATA SEQUENCE ELDTYLIPQI P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1649 R HA 0.000 nan 4.340 nan 0.000 0.208 1649 R C 0.000 176.363 176.300 0.106 0.000 0.893 1649 R CA 0.000 56.146 56.100 0.076 0.000 0.921 1649 R CB 0.000 30.341 30.300 0.068 0.000 0.687 1650 M N 0.395 120.053 119.600 0.098 0.000 2.472 1650 M HA 0.573 5.050 4.480 -0.006 0.000 0.331 1650 M C -0.858 175.497 176.300 0.091 0.000 1.170 1650 M CA -0.715 54.661 55.300 0.127 0.000 1.009 1650 M CB 2.160 34.789 32.600 0.049 0.000 1.672 1650 M HN 0.247 nan 8.290 nan 0.000 0.453 1651 S N 3.467 119.255 115.700 0.145 0.000 2.626 1651 S HA 0.660 5.126 4.470 -0.006 0.000 0.275 1651 S C -1.272 173.429 174.600 0.167 0.000 1.175 1651 S CA -0.773 57.496 58.200 0.115 0.000 0.982 1651 S CB 0.901 64.164 63.200 0.105 0.000 1.093 1651 S HN 0.754 nan 8.310 nan 0.000 0.472 1652 M N 4.256 123.941 119.600 0.142 0.000 2.537 1652 M HA 0.707 5.183 4.480 -0.006 0.000 0.324 1652 M C -0.271 176.145 176.300 0.193 0.000 1.187 1652 M CA -1.007 54.410 55.300 0.194 0.000 0.993 1652 M CB 1.903 34.621 32.600 0.197 0.000 1.666 1652 M HN 0.511 nan 8.290 nan 0.000 0.461 1653 V N 0.037 120.075 119.914 0.207 0.000 3.074 1653 V HA 0.951 5.067 4.120 -0.006 0.000 0.314 1653 V C -0.575 175.648 176.094 0.214 0.000 1.117 1653 V CA -0.854 61.569 62.300 0.204 0.000 1.014 1653 V CB 1.749 33.670 31.823 0.164 0.000 1.057 1653 V HN 0.813 nan 8.190 nan 0.000 0.438 1654 V N -0.869 119.177 119.914 0.219 0.000 3.046 1654 V HA 0.994 5.111 4.120 -0.006 0.000 0.316 1654 V C -0.271 175.891 176.094 0.114 0.000 1.104 1654 V CA -0.126 62.286 62.300 0.188 0.000 1.006 1654 V CB 1.655 33.626 31.823 0.246 0.000 1.058 1654 V HN 1.576 nan 8.190 nan 0.000 0.440 1655 S N 0.671 116.415 115.700 0.073 0.000 2.543 1655 S HA 0.691 5.157 4.470 -0.006 0.000 0.271 1655 S C 0.481 175.075 174.600 -0.010 0.000 1.148 1655 S CA 0.696 58.916 58.200 0.033 0.000 0.914 1655 S CB 1.113 64.344 63.200 0.052 0.000 1.096 1655 S HN 2.855 nan 8.310 nan 0.000 0.471 1656 G N 2.528 111.309 108.800 -0.032 0.000 2.159 1656 G HA2 -0.183 3.774 3.960 -0.006 0.000 0.256 1656 G HA3 -0.183 3.774 3.960 -0.006 0.000 0.256 1656 G C -0.138 174.707 174.900 -0.092 0.000 0.977 1656 G CA 0.496 45.562 45.100 -0.056 0.000 0.652 1656 G HN 0.782 nan 8.290 nan 0.000 0.531 1657 L N 1.619 122.779 121.223 -0.105 0.000 2.343 1657 L HA 0.557 4.894 4.340 -0.006 0.000 0.275 1657 L C 1.493 178.302 176.870 -0.102 0.000 1.056 1657 L CA -0.357 54.384 54.840 -0.166 0.000 0.804 1657 L CB 1.224 43.164 42.059 -0.198 0.000 1.203 1657 L HN 0.352 nan 8.230 nan 0.000 0.440 1658 T N -1.381 113.110 114.554 -0.104 0.000 2.856 1658 T HA 0.120 4.467 4.350 -0.006 0.000 0.306 1658 T C -1.854 172.835 174.700 -0.019 0.000 1.062 1658 T CA -1.358 60.708 62.100 -0.057 0.000 1.083 1658 T CB 0.804 69.643 68.868 -0.048 0.000 0.984 1658 T HN 0.372 nan 8.240 nan 0.000 0.542 1659 P HA -0.169 nan 4.420 nan 0.000 0.217 1659 P C 1.468 178.827 177.300 0.099 0.000 1.148 1659 P CA 1.422 64.537 63.100 0.026 0.000 0.834 1659 P CB 0.068 31.765 31.700 -0.005 0.000 0.783 1660 E N 0.345 120.573 120.200 0.047 0.000 2.028 1660 E HA -0.225 4.122 4.350 -0.006 0.000 0.191 1660 E C 1.836 178.467 176.600 0.052 0.000 0.988 1660 E CA 1.183 57.610 56.400 0.046 0.000 0.799 1660 E CB -0.502 29.210 29.700 0.021 0.000 0.755 1660 E HN 0.193 nan 8.360 nan 0.000 0.447 1661 E N -0.277 119.920 120.200 -0.006 0.000 2.130 1661 E HA -0.206 4.141 4.350 -0.006 0.000 0.196 1661 E C 1.800 178.390 176.600 -0.016 0.000 0.998 1661 E CA 1.216 57.558 56.400 -0.096 0.000 0.806 1661 E CB -0.303 29.145 29.700 -0.420 0.000 0.738 1661 E HN 0.343 nan 8.360 nan 0.000 0.459 1662 F N 0.750 120.648 119.950 -0.087 0.000 2.202 1662 F HA -0.214 4.309 4.527 -0.006 0.000 0.301 1662 F C 1.817 177.662 175.800 0.075 0.000 1.082 1662 F CA 1.083 59.078 58.000 -0.008 0.000 1.313 1662 F CB 0.098 39.090 39.000 -0.013 0.000 1.024 1662 F HN 0.003 nan 8.300 nan 0.000 0.495 1663 M N -0.370 119.255 119.600 0.042 0.000 2.349 1663 M HA -0.031 4.446 4.480 -0.006 0.000 0.266 1663 M C 2.188 178.509 176.300 0.036 0.000 1.076 1663 M CA 1.083 56.381 55.300 -0.004 0.000 1.126 1663 M CB -1.437 31.181 32.600 0.030 0.000 1.392 1663 M HN 0.209 nan 8.290 nan 0.000 0.440 1664 L N -0.922 120.333 121.223 0.054 0.000 2.072 1664 L HA -0.117 4.219 4.340 -0.006 0.000 0.205 1664 L C 2.338 179.245 176.870 0.061 0.000 1.079 1664 L CA 0.515 55.399 54.840 0.073 0.000 0.752 1664 L CB -0.425 41.701 42.059 0.112 0.000 0.906 1664 L HN 0.034 nan 8.230 nan 0.000 0.436 1665 V N -1.064 118.876 119.914 0.044 0.000 2.407 1665 V HA -0.339 3.778 4.120 -0.006 0.000 0.248 1665 V C 2.154 178.222 176.094 -0.043 0.000 1.055 1665 V CA 1.832 64.145 62.300 0.021 0.000 1.049 1665 V CB -0.742 31.085 31.823 0.007 0.000 0.662 1665 V HN 0.443 nan 8.190 nan 0.000 0.455 1666 Y N 1.238 121.344 120.300 -0.323 0.000 2.181 1666 Y HA -0.237 4.310 4.550 -0.006 0.000 0.288 1666 Y C 2.658 178.475 175.900 -0.139 0.000 1.146 1666 Y CA 2.285 60.189 58.100 -0.327 0.000 1.164 1666 Y CB -0.132 38.065 38.460 -0.437 0.000 0.982 1666 Y HN 0.124 nan 8.280 nan 0.000 0.515 1667 K N -0.429 120.003 120.400 0.054 0.000 2.026 1667 K HA -0.244 4.073 4.320 -0.006 0.000 0.208 1667 K C 2.137 178.693 176.600 -0.074 0.000 1.048 1667 K CA 1.745 58.034 56.287 0.003 0.000 0.929 1667 K CB -0.684 31.856 32.500 0.066 0.000 0.713 1667 K HN 0.376 nan 8.250 nan 0.000 0.439 1668 F N 1.504 121.354 119.950 -0.166 0.000 2.065 1668 F HA -0.247 4.277 4.527 -0.005 0.000 0.298 1668 F C 2.108 177.814 175.800 -0.156 0.000 1.112 1668 F CA 1.874 59.783 58.000 -0.153 0.000 1.212 1668 F CB -0.707 38.190 39.000 -0.172 0.000 0.975 1668 F HN 0.133 nan 8.300 nan 0.000 0.476 1669 A N 0.295 122.979 122.820 -0.226 0.000 1.902 1669 A HA -0.211 4.105 4.320 -0.006 0.000 0.217 1669 A C 2.397 179.758 177.584 -0.371 0.000 1.181 1669 A CA 1.740 53.580 52.037 -0.328 0.000 0.623 1669 A CB -0.901 17.946 19.000 -0.256 0.000 0.818 1669 A HN 0.491 nan 8.150 nan 0.000 0.443 1670 R N 0.039 120.271 120.500 -0.447 0.000 2.073 1670 R HA -0.186 4.151 4.340 -0.006 0.000 0.234 1670 R C 2.301 178.437 176.300 -0.273 0.000 1.134 1670 R CA 2.024 57.894 56.100 -0.385 0.000 0.952 1670 R CB -0.283 29.749 30.300 -0.447 0.000 0.850 1670 R HN 0.564 nan 8.270 nan 0.000 0.433 1671 K N -0.768 119.429 120.400 -0.338 0.000 2.057 1671 K HA -0.167 4.150 4.320 -0.006 0.000 0.207 1671 K C 1.198 177.509 176.600 -0.482 0.000 1.049 1671 K CA 1.523 57.562 56.287 -0.414 0.000 0.931 1671 K CB -0.025 32.153 32.500 -0.537 0.000 0.714 1671 K HN 0.396 nan 8.250 nan 0.000 0.440 1672 H N -1.145 117.720 119.070 -0.342 0.000 2.551 1672 H HA -0.001 4.552 4.556 -0.006 0.000 0.271 1672 H C -0.311 174.928 175.328 -0.149 0.000 0.984 1672 H CA 0.628 56.487 56.048 -0.314 0.000 1.164 1672 H CB -0.007 29.414 29.762 -0.569 0.000 1.437 1672 H HN 0.423 nan 8.280 nan 0.000 0.550 1673 H N -0.117 118.848 119.070 -0.174 0.000 2.756 1673 H HA -0.140 4.412 4.556 -0.006 0.000 0.315 1673 H C -0.593 174.669 175.328 -0.110 0.000 1.210 1673 H CA 0.175 56.144 56.048 -0.131 0.000 1.150 1673 H CB -2.018 27.689 29.762 -0.091 0.000 1.463 1673 H HN 0.303 nan 8.280 nan 0.000 0.427 1674 I N 0.998 121.449 120.570 -0.198 0.000 2.353 1674 I HA 0.152 4.318 4.170 -0.006 0.000 0.293 1674 I C 0.834 176.841 176.117 -0.184 0.000 0.992 1674 I CA -0.637 60.560 61.300 -0.171 0.000 1.268 1674 I CB 1.572 39.470 38.000 -0.171 0.000 1.387 1674 I HN 0.175 nan 8.210 nan 0.000 0.478 1675 T N 7.090 121.566 114.554 -0.130 0.000 2.853 1675 T HA 0.248 4.594 4.350 -0.006 0.000 0.298 1675 T C -0.380 174.307 174.700 -0.021 0.000 0.978 1675 T CA 0.095 62.144 62.100 -0.086 0.000 1.152 1675 T CB 0.258 69.104 68.868 -0.037 0.000 0.914 1675 T HN 0.229 nan 8.240 nan 0.000 0.539 1676 L N 4.934 126.154 121.223 -0.005 0.000 2.381 1676 L HA 0.703 5.040 4.340 -0.006 0.000 0.274 1676 L C 0.059 177.010 176.870 0.134 0.000 0.988 1676 L CA -0.206 54.677 54.840 0.071 0.000 0.824 1676 L CB 1.901 43.978 42.059 0.029 0.000 1.263 1676 L HN 0.778 nan 8.230 nan 0.000 0.410 1677 T N 0.363 115.020 114.554 0.172 0.000 2.907 1677 T HA 0.441 4.788 4.350 -0.006 0.000 0.290 1677 T C 0.488 175.307 174.700 0.198 0.000 1.066 1677 T CA -0.226 61.976 62.100 0.169 0.000 1.012 1677 T CB 1.376 70.315 68.868 0.118 0.000 1.184 1677 T HN 0.641 nan 8.240 nan 0.000 0.522 1678 N N 0.509 119.290 118.700 0.135 0.000 2.405 1678 N HA 0.099 4.836 4.740 -0.006 0.000 0.175 1678 N C 0.220 175.764 175.510 0.057 0.000 1.051 1678 N CA 0.098 53.185 53.050 0.061 0.000 0.899 1678 N CB -0.195 38.280 38.487 -0.020 0.000 1.000 1678 N HN 0.623 nan 8.380 nan 0.000 0.451 1679 L N 1.209 122.476 121.223 0.075 0.000 2.317 1679 L HA 0.483 4.820 4.340 -0.006 0.000 0.281 1679 L C -0.009 176.932 176.870 0.118 0.000 1.024 1679 L CA -0.955 53.934 54.840 0.082 0.000 0.810 1679 L CB 2.464 44.558 42.059 0.058 0.000 1.240 1679 L HN 0.013 nan 8.230 nan 0.000 0.427 1680 I N 2.369 123.032 120.570 0.155 0.000 2.519 1680 I HA 0.322 4.489 4.170 -0.006 0.000 0.287 1680 I C 0.320 176.603 176.117 0.278 0.000 1.047 1680 I CA 0.350 61.771 61.300 0.203 0.000 1.381 1680 I CB 1.341 39.462 38.000 0.201 0.000 1.417 1680 I HN 0.837 nan 8.210 nan 0.000 0.540 1681 T N 1.481 116.203 114.554 0.281 0.000 2.696 1681 T HA 0.372 4.719 4.350 -0.006 0.000 0.291 1681 T C 0.508 175.427 174.700 0.365 0.000 1.095 1681 T CA -0.642 61.635 62.100 0.294 0.000 1.026 1681 T CB 1.251 70.193 68.868 0.123 0.000 1.390 1681 T HN 0.547 nan 8.240 nan 0.000 0.513 1682 E N 0.401 120.800 120.200 0.331 0.000 2.204 1682 E HA -0.033 4.313 4.350 -0.006 0.000 0.195 1682 E C 1.516 178.206 176.600 0.150 0.000 0.990 1682 E CA 1.146 57.712 56.400 0.276 0.000 0.821 1682 E CB -0.315 29.519 29.700 0.224 0.000 0.750 1682 E HN 0.718 nan 8.360 nan 0.000 0.477 1683 E N 0.214 120.489 120.200 0.125 0.000 2.358 1683 E HA 0.031 4.377 4.350 -0.006 0.000 0.195 1683 E C 0.009 176.672 176.600 0.104 0.000 1.010 1683 E CA 0.414 56.871 56.400 0.094 0.000 0.856 1683 E CB -0.025 29.721 29.700 0.076 0.000 0.795 1683 E HN 0.042 nan 8.360 nan 0.000 0.504 1684 T N 0.614 115.242 114.554 0.123 0.000 2.908 1684 T HA 0.031 4.377 4.350 -0.006 0.000 0.301 1684 T C 1.297 176.067 174.700 0.118 0.000 1.019 1684 T CA 0.891 63.071 62.100 0.133 0.000 1.152 1684 T CB 0.988 69.939 68.868 0.138 0.000 0.966 1684 T HN 0.323 nan 8.240 nan 0.000 0.540 1685 T N -0.146 114.517 114.554 0.183 0.000 2.990 1685 T HA 0.155 4.501 4.350 -0.006 0.000 0.249 1685 T C 0.217 174.969 174.700 0.086 0.000 1.039 1685 T CA 0.095 62.292 62.100 0.162 0.000 1.036 1685 T CB 0.066 69.118 68.868 0.306 0.000 0.994 1685 T HN 0.621 nan 8.240 nan 0.000 0.489 1686 H N -0.116 119.024 119.070 0.116 0.000 2.759 1686 H HA 0.704 5.256 4.556 -0.006 0.000 0.354 1686 H C -1.438 173.955 175.328 0.108 0.000 1.074 1686 H CA -0.754 55.362 56.048 0.114 0.000 1.226 1686 H CB 2.159 31.971 29.762 0.082 0.000 1.648 1686 H HN 0.012 nan 8.280 nan 0.000 0.529 1687 V N 4.016 124.045 119.914 0.190 0.000 2.350 1687 V HA 0.231 4.347 4.120 -0.006 0.000 0.285 1687 V C -0.400 175.798 176.094 0.173 0.000 1.014 1687 V CA -0.773 61.624 62.300 0.161 0.000 0.831 1687 V CB 1.552 33.436 31.823 0.101 0.000 1.000 1687 V HN 0.543 nan 8.190 nan 0.000 0.433 1688 V N 6.470 126.504 119.914 0.201 0.000 2.334 1688 V HA 0.394 4.510 4.120 -0.006 0.000 0.267 1688 V C 0.255 176.444 176.094 0.158 0.000 1.040 1688 V CA -0.257 62.170 62.300 0.212 0.000 0.866 1688 V CB 1.017 33.008 31.823 0.280 0.000 1.019 1688 V HN 0.701 nan 8.190 nan 0.000 0.468 1689 M N 3.863 123.546 119.600 0.137 0.000 2.318 1689 M HA 0.449 4.925 4.480 -0.006 0.000 0.347 1689 M C -0.104 176.243 176.300 0.079 0.000 1.175 1689 M CA -1.193 54.160 55.300 0.088 0.000 1.075 1689 M CB 1.297 33.946 32.600 0.082 0.000 1.614 1689 M HN 0.437 nan 8.290 nan 0.000 0.456 1690 K N 2.716 123.119 120.400 0.005 0.000 2.416 1690 K HA 0.229 4.545 4.320 -0.006 0.000 0.283 1690 K C -0.314 176.305 176.600 0.031 0.000 1.037 1690 K CA 0.290 56.565 56.287 -0.020 0.000 0.995 1690 K CB 0.301 32.745 32.500 -0.094 0.000 0.938 1690 K HN 0.866 nan 8.250 nan 0.000 0.475 1691 T N 0.313 114.921 114.554 0.090 0.000 2.864 1691 T HA 0.497 4.843 4.350 -0.006 0.000 0.289 1691 T C -0.475 174.360 174.700 0.226 0.000 1.082 1691 T CA -0.916 61.289 62.100 0.176 0.000 1.009 1691 T CB 1.077 70.153 68.868 0.346 0.000 1.234 1691 T HN 0.585 nan 8.240 nan 0.000 0.526 1692 D N 0.027 120.566 120.400 0.231 0.000 2.478 1692 D HA 0.470 5.107 4.640 -0.006 0.000 0.269 1692 D C 1.543 178.041 176.300 0.330 0.000 1.232 1692 D CA -0.361 53.780 54.000 0.235 0.000 1.059 1692 D CB 0.251 41.118 40.800 0.112 0.000 1.104 1692 D HN 0.726 nan 8.370 nan 0.000 0.566 1693 A N -0.749 122.168 122.820 0.161 0.000 2.178 1693 A HA -0.130 4.186 4.320 -0.006 0.000 0.218 1693 A C 1.526 178.880 177.584 -0.384 0.000 1.157 1693 A CA 1.048 53.020 52.037 -0.109 0.000 0.689 1693 A CB -0.706 18.193 19.000 -0.169 0.000 0.787 1693 A HN 0.638 nan 8.150 nan 0.000 0.465 1694 E N -1.588 118.477 120.200 -0.225 0.000 2.451 1694 E HA 0.330 4.676 4.350 -0.006 0.000 0.194 1694 E C -0.738 175.779 176.600 -0.137 0.000 1.027 1694 E CA -0.497 55.721 56.400 -0.304 0.000 0.914 1694 E CB -0.285 29.333 29.700 -0.137 0.000 1.054 1694 E HN 0.559 nan 8.360 nan 0.000 0.461 1695 F N -0.705 119.312 119.950 0.112 0.000 3.058 1695 F HA -0.231 4.294 4.527 -0.004 0.000 0.295 1695 F C -0.395 175.444 175.800 0.065 0.000 0.875 1695 F CA -0.524 57.556 58.000 0.133 0.000 1.150 1695 F CB -1.622 37.446 39.000 0.114 0.000 1.175 1695 F HN -0.091 nan 8.300 nan 0.000 0.599 1696 V N 0.591 120.620 119.914 0.192 0.000 2.398 1696 V HA 0.512 4.629 4.120 -0.006 0.000 0.286 1696 V C 0.570 176.684 176.094 0.032 0.000 1.026 1696 V CA -0.498 61.842 62.300 0.068 0.000 0.868 1696 V CB 1.572 33.410 31.823 0.025 0.000 0.982 1696 V HN 0.487 nan 8.190 nan 0.000 0.443 1697 C N 2.940 122.198 119.300 -0.070 0.000 2.710 1697 C HA 0.764 5.221 4.460 -0.006 0.000 0.367 1697 C C -0.141 174.696 174.990 -0.254 0.000 1.315 1697 C CA -0.919 58.011 59.018 -0.147 0.000 1.764 1697 C CB 1.514 29.134 27.740 -0.199 0.000 2.182 1697 C HN 0.764 nan 8.230 nan 0.000 0.491 1698 E N 0.470 120.517 120.200 -0.255 0.000 2.283 1698 E HA 0.295 4.641 4.350 -0.006 0.000 0.271 1698 E C -0.528 175.808 176.600 -0.439 0.000 1.031 1698 E CA -0.234 56.017 56.400 -0.247 0.000 0.868 1698 E CB 0.818 30.437 29.700 -0.135 0.000 1.094 1698 E HN 0.528 nan 8.360 nan 0.000 0.401 1699 R N 1.623 121.905 120.500 -0.362 0.000 2.272 1699 R HA 0.137 4.474 4.340 -0.006 0.000 0.334 1699 R C 0.325 176.489 176.300 -0.226 0.000 1.117 1699 R CA -0.011 55.827 56.100 -0.437 0.000 0.966 1699 R CB 0.019 30.191 30.300 -0.213 0.000 1.049 1699 R HN 0.516 nan 8.270 nan 0.000 0.477 1700 T N -0.940 113.491 114.554 -0.204 0.000 2.948 1700 T HA 0.172 4.518 4.350 -0.006 0.000 0.285 1700 T C 1.063 175.811 174.700 0.081 0.000 1.019 1700 T CA -1.011 61.081 62.100 -0.013 0.000 1.013 1700 T CB 1.227 70.098 68.868 0.006 0.000 1.117 1700 T HN 0.309 nan 8.240 nan 0.000 0.533 1701 L N 0.911 122.260 121.223 0.211 0.000 2.042 1701 L HA 0.051 4.388 4.340 -0.006 0.000 0.210 1701 L C 2.457 179.449 176.870 0.203 0.000 1.076 1701 L CA 1.863 56.882 54.840 0.298 0.000 0.749 1701 L CB -1.038 41.141 42.059 0.200 0.000 0.893 1701 L HN 0.790 nan 8.230 nan 0.000 0.432 1702 K N -1.864 118.614 120.400 0.131 0.000 2.097 1702 K HA -0.232 4.085 4.320 -0.006 0.000 0.206 1702 K C 2.106 178.754 176.600 0.079 0.000 1.049 1702 K CA 1.693 58.039 56.287 0.100 0.000 0.933 1702 K CB -0.466 32.091 32.500 0.095 0.000 0.717 1702 K HN 0.399 nan 8.250 nan 0.000 0.442 1703 Y N 0.707 120.951 120.300 -0.094 0.000 2.097 1703 Y HA -0.253 4.294 4.550 -0.006 0.000 0.282 1703 Y C 1.699 177.504 175.900 -0.159 0.000 1.152 1703 Y CA 1.552 59.548 58.100 -0.174 0.000 1.136 1703 Y CB -0.520 37.749 38.460 -0.318 0.000 0.975 1703 Y HN -0.048 nan 8.280 nan 0.000 0.498 1704 F N -0.263 119.644 119.950 -0.072 0.000 2.102 1704 F HA -0.242 4.282 4.527 -0.005 0.000 0.298 1704 F C 2.287 177.937 175.800 -0.250 0.000 1.105 1704 F CA 1.293 59.166 58.000 -0.212 0.000 1.239 1704 F CB -0.482 38.468 39.000 -0.083 0.000 0.991 1704 F HN 0.030 nan 8.300 nan 0.000 0.474 1705 L N -0.522 120.699 121.223 -0.003 0.000 2.141 1705 L HA -0.101 4.236 4.340 -0.006 0.000 0.209 1705 L C 2.763 179.486 176.870 -0.245 0.000 1.094 1705 L CA 1.094 55.811 54.840 -0.204 0.000 0.763 1705 L CB -1.313 40.618 42.059 -0.212 0.000 0.908 1705 L HN 0.230 nan 8.230 nan 0.000 0.437 1706 G N 0.625 109.325 108.800 -0.166 0.000 2.433 1706 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.216 1706 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.216 1706 G C 1.577 176.327 174.900 -0.249 0.000 1.186 1706 G CA 0.778 45.777 45.100 -0.169 0.000 0.779 1706 G HN 0.262 nan 8.290 nan 0.000 0.543 1707 I N 1.447 121.835 120.570 -0.304 0.000 2.179 1707 I HA -0.164 4.003 4.170 -0.006 0.000 0.242 1707 I C 3.310 179.229 176.117 -0.329 0.000 1.088 1707 I CA 0.981 62.077 61.300 -0.340 0.000 1.357 1707 I CB -0.264 37.516 38.000 -0.366 0.000 1.051 1707 I HN 0.241 nan 8.210 nan 0.000 0.409 1708 A N 0.737 123.406 122.820 -0.253 0.000 1.978 1708 A HA -0.152 4.165 4.320 -0.006 0.000 0.220 1708 A C 2.252 179.661 177.584 -0.292 0.000 1.170 1708 A CA 1.956 53.857 52.037 -0.228 0.000 0.636 1708 A CB -1.236 17.615 19.000 -0.248 0.000 0.810 1708 A HN 0.503 nan 8.150 nan 0.000 0.448 1709 G N -2.068 106.538 108.800 -0.324 0.000 2.985 1709 G HA2 0.373 4.330 3.960 -0.006 0.000 0.209 1709 G HA3 0.373 4.330 3.960 -0.006 0.000 0.209 1709 G C 1.110 175.841 174.900 -0.281 0.000 1.165 1709 G CA 0.479 45.407 45.100 -0.286 0.000 0.776 1709 G HN 1.593 nan 8.290 nan 0.000 0.541 1710 G N 0.213 108.795 108.800 -0.363 0.000 2.198 1710 G HA2 -0.297 3.660 3.960 -0.006 0.000 0.260 1710 G HA3 -0.297 3.660 3.960 -0.006 0.000 0.260 1710 G C 0.490 175.140 174.900 -0.416 0.000 1.025 1710 G CA 0.623 45.471 45.100 -0.421 0.000 0.769 1710 G HN 0.622 nan 8.290 nan 0.000 0.507 1711 K N -1.470 118.721 120.400 -0.348 0.000 2.117 1711 K HA 0.365 4.681 4.320 -0.006 0.000 0.240 1711 K C 0.069 176.435 176.600 -0.390 0.000 1.031 1711 K CA -0.716 55.378 56.287 -0.322 0.000 0.909 1711 K CB 0.751 33.149 32.500 -0.171 0.000 1.097 1711 K HN 0.204 nan 8.250 nan 0.000 0.492 1712 W N 1.179 122.253 121.300 -0.377 0.000 2.419 1712 W HA 0.171 4.827 4.660 -0.006 0.000 0.312 1712 W C -0.540 175.811 176.519 -0.280 0.000 1.323 1712 W CA -0.622 56.468 57.345 -0.425 0.000 1.293 1712 W CB 0.669 29.682 29.460 -0.745 0.000 1.324 1712 W HN 0.061 nan 8.180 nan 0.000 0.512 1713 V N 6.927 126.886 119.914 0.074 0.000 2.293 1713 V HA 0.329 4.445 4.120 -0.006 0.000 0.275 1713 V C 0.007 176.149 176.094 0.080 0.000 1.021 1713 V CA -0.854 61.485 62.300 0.065 0.000 0.815 1713 V CB 0.245 32.086 31.823 0.030 0.000 1.025 1713 V HN 0.335 nan 8.190 nan 0.000 0.448 1714 V N 1.853 121.797 119.914 0.051 0.000 2.960 1714 V HA 0.789 4.906 4.120 -0.006 0.000 0.315 1714 V C 0.111 176.232 176.094 0.045 0.000 1.087 1714 V CA -0.675 61.611 62.300 -0.024 0.000 0.982 1714 V CB 2.083 33.781 31.823 -0.208 0.000 1.039 1714 V HN 0.627 nan 8.190 nan 0.000 0.437 1715 S N 0.890 116.596 115.700 0.010 0.000 2.576 1715 S HA 0.233 4.700 4.470 -0.006 0.000 0.276 1715 S C 0.671 175.375 174.600 0.173 0.000 1.339 1715 S CA 0.241 58.521 58.200 0.132 0.000 1.039 1715 S CB 0.212 63.537 63.200 0.208 0.000 0.902 1715 S HN 1.025 nan 8.310 nan 0.000 0.516 1716 Y N 4.138 124.433 120.300 -0.008 0.000 2.298 1716 Y HA -0.201 4.346 4.550 -0.005 0.000 0.287 1716 Y C 1.280 177.082 175.900 -0.164 0.000 1.164 1716 Y CA 1.715 59.748 58.100 -0.112 0.000 1.229 1716 Y CB -0.322 38.018 38.460 -0.201 0.000 0.977 1716 Y HN 0.818 nan 8.280 nan 0.000 0.538 1717 F N -1.190 118.722 119.950 -0.062 0.000 2.307 1717 F HA -0.266 4.259 4.527 -0.003 0.000 0.301 1717 F C 2.083 177.585 175.800 -0.495 0.000 1.076 1717 F CA 1.149 59.066 58.000 -0.140 0.000 1.383 1717 F CB -0.593 38.615 39.000 0.348 0.000 1.055 1717 F HN 0.334 nan 8.300 nan 0.000 0.526 1718 W N 0.680 121.516 121.300 -0.773 0.000 2.355 1718 W HA -0.198 4.458 4.660 -0.007 0.000 0.309 1718 W C 2.015 177.960 176.519 -0.955 0.000 1.206 1718 W CA 1.703 58.173 57.345 -1.458 0.000 1.284 1718 W CB -0.864 28.069 29.460 -0.880 0.000 1.145 1718 W HN -0.199 nan 8.180 nan 0.000 0.502 1719 V N 1.300 120.670 119.914 -0.907 0.000 2.244 1719 V HA -0.351 3.766 4.120 -0.006 0.000 0.244 1719 V C 2.677 178.162 176.094 -1.016 0.000 1.042 1719 V CA 3.151 64.653 62.300 -1.331 0.000 1.006 1719 V CB -1.683 29.580 31.823 -0.933 0.000 0.641 1719 V HN 0.429 nan 8.190 nan 0.000 0.446 1720 T N -1.624 112.455 114.554 -0.792 0.000 2.720 1720 T HA -0.329 4.017 4.350 -0.006 0.000 0.268 1720 T C 1.819 176.331 174.700 -0.313 0.000 1.037 1720 T CA 1.905 63.697 62.100 -0.513 0.000 1.144 1720 T CB -0.409 68.188 68.868 -0.452 0.000 0.864 1720 T HN 0.358 nan 8.240 nan 0.000 0.444 1721 Q N 1.227 120.870 119.800 -0.261 0.000 2.119 1721 Q HA 0.018 4.354 4.340 -0.006 0.000 0.201 1721 Q C 2.542 178.439 176.000 -0.171 0.000 0.972 1721 Q CA 1.658 57.396 55.803 -0.108 0.000 0.847 1721 Q CB -0.694 28.102 28.738 0.097 0.000 0.903 1721 Q HN 0.604 nan 8.270 nan 0.000 0.433 1722 S N -0.165 115.303 115.700 -0.386 0.000 2.356 1722 S HA -0.108 4.359 4.470 -0.006 0.000 0.223 1722 S C 1.818 176.335 174.600 -0.139 0.000 1.032 1722 S CA 1.286 59.303 58.200 -0.305 0.000 1.005 1722 S CB -0.333 62.523 63.200 -0.572 0.000 0.867 1722 S HN 0.404 nan 8.310 nan 0.000 0.449 1723 I N 1.580 122.025 120.570 -0.209 0.000 2.127 1723 I HA -0.256 3.911 4.170 -0.006 0.000 0.241 1723 I C 2.515 178.609 176.117 -0.038 0.000 1.075 1723 I CA 1.390 62.656 61.300 -0.057 0.000 1.334 1723 I CB -0.338 37.593 38.000 -0.114 0.000 1.040 1723 I HN 0.257 nan 8.210 nan 0.000 0.405 1724 K N 1.077 121.436 120.400 -0.068 0.000 2.281 1724 K HA -0.188 4.129 4.320 -0.006 0.000 0.203 1724 K C 1.211 177.807 176.600 -0.007 0.000 1.046 1724 K CA 1.533 57.802 56.287 -0.029 0.000 0.938 1724 K CB 0.074 32.560 32.500 -0.024 0.000 0.737 1724 K HN 0.456 nan 8.250 nan 0.000 0.458 1725 E N -0.302 119.896 120.200 -0.003 0.000 2.538 1725 E HA 0.107 4.454 4.350 -0.006 0.000 0.207 1725 E C -0.328 176.287 176.600 0.025 0.000 1.002 1725 E CA -0.245 56.164 56.400 0.015 0.000 0.952 1725 E CB 0.557 30.272 29.700 0.026 0.000 1.031 1725 E HN 0.202 nan 8.360 nan 0.000 0.476 1726 R N 0.820 121.341 120.500 0.034 0.000 3.973 1726 R HA -0.236 4.101 4.340 -0.006 0.000 0.322 1726 R C 0.133 176.483 176.300 0.082 0.000 1.238 1726 R CA 1.126 57.264 56.100 0.063 0.000 0.937 1726 R CB -1.483 28.839 30.300 0.037 0.000 1.340 1726 R HN 0.139 nan 8.270 nan 0.000 0.552 1727 K N -0.105 120.328 120.400 0.056 0.000 2.502 1727 K HA 0.488 4.804 4.320 -0.006 0.000 0.252 1727 K C 0.339 176.932 176.600 -0.011 0.000 1.043 1727 K CA -0.832 55.476 56.287 0.036 0.000 0.999 1727 K CB 0.531 33.050 32.500 0.032 0.000 1.343 1727 K HN -0.141 nan 8.250 nan 0.000 0.513 1728 M N 2.869 122.439 119.600 -0.050 0.000 2.065 1728 M HA 0.278 4.755 4.480 -0.006 0.000 0.332 1728 M C -0.972 175.356 176.300 0.047 0.000 0.988 1728 M CA -0.408 54.829 55.300 -0.106 0.000 0.944 1728 M CB 0.312 32.794 32.600 -0.197 0.000 1.357 1728 M HN 0.461 nan 8.290 nan 0.000 0.388 1729 L N 2.106 123.381 121.223 0.086 0.000 2.476 1729 L HA 0.205 4.542 4.340 -0.006 0.000 0.264 1729 L C 1.108 178.248 176.870 0.450 0.000 1.224 1729 L CA -0.084 54.915 54.840 0.265 0.000 0.821 1729 L CB 0.273 42.536 42.059 0.340 0.000 1.101 1729 L HN 0.629 nan 8.230 nan 0.000 0.488 1730 N N 0.246 119.151 118.700 0.341 0.000 2.444 1730 N HA 0.021 4.757 4.740 -0.006 0.000 0.271 1730 N C 0.398 175.913 175.510 0.009 0.000 1.069 1730 N CA -0.507 52.639 53.050 0.161 0.000 0.965 1730 N CB 1.320 39.865 38.487 0.097 0.000 1.092 1730 N HN 0.570 nan 8.380 nan 0.000 0.476 1731 E N 2.178 122.079 120.200 -0.498 0.000 2.068 1731 E HA -0.291 4.056 4.350 -0.006 0.000 0.207 1731 E C 1.218 177.450 176.600 -0.614 0.000 1.032 1731 E CA 2.002 57.798 56.400 -1.006 0.000 0.839 1731 E CB -0.428 28.167 29.700 -1.843 0.000 0.758 1731 E HN 0.708 nan 8.360 nan 0.000 0.457 1732 H N 0.186 118.887 119.070 -0.615 0.000 2.330 1732 H HA -0.177 4.375 4.556 -0.006 0.000 0.290 1732 H C 1.287 176.524 175.328 -0.151 0.000 1.111 1732 H CA 1.772 57.684 56.048 -0.227 0.000 1.226 1732 H CB -0.005 29.710 29.762 -0.077 0.000 1.355 1732 H HN 0.181 nan 8.280 nan 0.000 0.485 1733 D N -0.641 119.745 120.400 -0.023 0.000 2.378 1733 D HA -0.086 4.551 4.640 -0.006 0.000 0.222 1733 D C 0.240 176.171 176.300 -0.616 0.000 0.980 1733 D CA 0.896 54.745 54.000 -0.253 0.000 0.907 1733 D CB 0.088 40.712 40.800 -0.293 0.000 0.899 1733 D HN 0.439 nan 8.370 nan 0.000 0.527 1734 F N 0.139 119.927 119.950 -0.271 0.000 2.817 1734 F HA 0.175 4.700 4.527 -0.005 0.000 0.319 1734 F C 0.753 176.164 175.800 -0.649 0.000 1.136 1734 F CA -0.751 56.873 58.000 -0.626 0.000 1.177 1734 F CB 0.371 39.148 39.000 -0.372 0.000 1.088 1734 F HN -0.296 nan 8.300 nan 0.000 0.520 1735 E N 2.070 122.142 120.200 -0.213 0.000 2.452 1735 E HA 0.118 4.465 4.350 -0.006 0.000 0.261 1735 E C 0.061 176.624 176.600 -0.063 0.000 0.987 1735 E CA -0.235 56.126 56.400 -0.065 0.000 0.926 1735 E CB 1.185 30.938 29.700 0.088 0.000 0.934 1735 E HN 0.115 nan 8.360 nan 0.000 0.452 1736 V N 5.006 124.935 119.914 0.024 0.000 2.637 1736 V HA 0.090 4.206 4.120 -0.006 0.000 0.296 1736 V C 0.700 176.862 176.094 0.114 0.000 1.046 1736 V CA 0.272 62.636 62.300 0.107 0.000 1.066 1736 V CB 1.093 33.008 31.823 0.153 0.000 0.968 1736 V HN 0.813 nan 8.190 nan 0.000 0.483 1737 R N 4.192 124.765 120.500 0.123 0.000 2.189 1737 R HA 0.446 4.782 4.340 -0.006 0.000 0.203 1737 R C 0.865 177.053 176.300 -0.187 0.000 1.012 1737 R CA 0.624 56.744 56.100 0.034 0.000 1.015 1737 R CB 0.584 30.934 30.300 0.084 0.000 0.938 1737 R HN 0.948 nan 8.270 nan 0.000 0.472 1738 G N 0.582 109.257 108.800 -0.209 0.000 2.490 1738 G HA2 0.255 4.212 3.960 -0.006 0.000 0.308 1738 G HA3 0.255 4.212 3.960 -0.006 0.000 0.308 1738 G C -2.054 172.753 174.900 -0.154 0.000 1.286 1738 G CA -0.614 44.154 45.100 -0.552 0.000 0.825 1738 G HN 0.181 nan 8.290 nan 0.000 0.479 1739 D N -2.650 117.723 120.400 -0.044 0.000 2.579 1739 D HA 0.441 5.078 4.640 -0.006 0.000 0.257 1739 D C 1.058 177.357 176.300 -0.001 0.000 1.176 1739 D CA -0.012 53.953 54.000 -0.060 0.000 0.914 1739 D CB 1.542 42.245 40.800 -0.162 0.000 1.431 1739 D HN 1.066 nan 8.370 nan 0.000 0.454 1740 V N -1.331 118.561 119.914 -0.036 0.000 3.444 1740 V HA 0.015 4.131 4.120 -0.006 0.000 0.271 1740 V C 0.852 176.970 176.094 0.039 0.000 1.188 1740 V CA 0.934 63.235 62.300 0.002 0.000 1.168 1740 V CB -0.755 31.061 31.823 -0.013 0.000 0.810 1740 V HN 0.507 nan 8.190 nan 0.000 0.500 1741 V N 0.348 120.303 119.914 0.068 0.000 2.743 1741 V HA 0.168 4.285 4.120 -0.006 0.000 0.237 1741 V C 1.987 178.161 176.094 0.135 0.000 1.113 1741 V CA 1.265 63.626 62.300 0.101 0.000 1.141 1741 V CB -0.302 31.593 31.823 0.121 0.000 0.873 1741 V HN 0.511 nan 8.190 nan 0.000 0.486 1742 N N 0.445 119.259 118.700 0.189 0.000 2.280 1742 N HA 0.296 5.033 4.740 -0.006 0.000 0.192 1742 N C 0.636 176.316 175.510 0.284 0.000 1.109 1742 N CA 1.076 54.250 53.050 0.207 0.000 0.855 1742 N CB 1.547 40.121 38.487 0.145 0.000 0.974 1742 N HN 0.541 nan 8.380 nan 0.000 0.482 1743 G N 0.400 109.361 108.800 0.269 0.000 2.351 1743 G HA2 -0.053 3.903 3.960 -0.006 0.000 0.472 1743 G HA3 -0.053 3.903 3.960 -0.006 0.000 0.472 1743 G C -0.005 174.931 174.900 0.059 0.000 1.570 1743 G CA -0.797 44.423 45.100 0.199 0.000 0.921 1743 G HN 0.026 nan 8.290 nan 0.000 0.674 1744 R N 0.142 120.649 120.500 0.012 0.000 2.236 1744 R HA 0.033 4.370 4.340 -0.006 0.000 0.208 1744 R C 1.021 177.270 176.300 -0.085 0.000 1.036 1744 R CA 1.183 57.260 56.100 -0.038 0.000 1.001 1744 R CB 0.204 30.498 30.300 -0.009 0.000 0.896 1744 R HN 0.334 nan 8.270 nan 0.000 0.464 1745 N N -0.029 118.627 118.700 -0.074 0.000 2.547 1745 N HA -0.014 4.722 4.740 -0.006 0.000 0.285 1745 N C 0.556 176.059 175.510 -0.012 0.000 1.600 1745 N CA -0.183 52.832 53.050 -0.058 0.000 0.872 1745 N CB 0.180 38.665 38.487 -0.003 0.000 1.412 1745 N HN 0.298 nan 8.380 nan 0.000 0.489 1746 H N -0.510 118.602 119.070 0.071 0.000 2.524 1746 H HA 0.056 4.609 4.556 -0.005 0.000 0.282 1746 H C -0.407 174.957 175.328 0.060 0.000 1.016 1746 H CA 0.582 56.669 56.048 0.065 0.000 1.270 1746 H CB 0.192 29.998 29.762 0.074 0.000 1.394 1746 H HN 0.114 nan 8.280 nan 0.000 0.568 1747 Q N 0.116 120.012 119.800 0.160 0.000 2.481 1747 Q HA -0.149 4.188 4.340 -0.006 0.000 0.272 1747 Q C 1.465 177.604 176.000 0.233 0.000 1.157 1747 Q CA 0.660 56.557 55.803 0.157 0.000 0.935 1747 Q CB -2.053 26.744 28.738 0.098 0.000 1.338 1747 Q HN 0.822 nan 8.270 nan 0.000 0.494 1748 G N 0.900 110.008 108.800 0.513 0.000 2.446 1748 G HA2 -0.178 3.779 3.960 -0.006 0.000 0.217 1748 G HA3 -0.178 3.779 3.960 -0.006 0.000 0.217 1748 G C -0.970 173.963 174.900 0.055 0.000 1.168 1748 G CA 1.085 46.326 45.100 0.235 0.000 0.771 1748 G HN 0.383 nan 8.290 nan 0.000 0.551 1749 P HA -0.084 nan 4.420 nan 0.000 0.215 1749 P C 1.777 178.977 177.300 -0.167 0.000 1.157 1749 P CA 1.696 64.737 63.100 -0.098 0.000 0.868 1749 P CB -0.042 31.644 31.700 -0.024 0.000 0.788 1750 K N -0.093 120.255 120.400 -0.088 0.000 2.057 1750 K HA -0.192 4.125 4.320 -0.006 0.000 0.207 1750 K C 2.339 178.850 176.600 -0.147 0.000 1.049 1750 K CA 1.339 57.554 56.287 -0.120 0.000 0.931 1750 K CB -0.252 32.237 32.500 -0.019 0.000 0.714 1750 K HN -0.173 nan 8.250 nan 0.000 0.440 1751 R N 0.051 120.500 120.500 -0.085 0.000 2.081 1751 R HA -0.105 4.232 4.340 -0.006 0.000 0.235 1751 R C 2.160 178.323 176.300 -0.227 0.000 1.131 1751 R CA 1.474 57.534 56.100 -0.066 0.000 0.960 1751 R CB -0.308 30.024 30.300 0.053 0.000 0.856 1751 R HN 0.336 nan 8.270 nan 0.000 0.436 1752 A N 0.698 123.233 122.820 -0.474 0.000 1.898 1752 A HA -0.137 4.180 4.320 -0.006 0.000 0.216 1752 A C 2.093 179.275 177.584 -0.670 0.000 1.181 1752 A CA 1.289 52.683 52.037 -1.072 0.000 0.620 1752 A CB -0.430 17.906 19.000 -1.107 0.000 0.819 1752 A HN 0.307 nan 8.150 nan 0.000 0.442 1753 R N -0.309 119.890 120.500 -0.503 0.000 2.127 1753 R HA -0.129 4.207 4.340 -0.006 0.000 0.238 1753 R C 1.332 177.420 176.300 -0.354 0.000 1.134 1753 R CA 1.609 57.424 56.100 -0.475 0.000 0.975 1753 R CB -0.199 29.764 30.300 -0.563 0.000 0.865 1753 R HN 0.656 nan 8.270 nan 0.000 0.447 1754 E N -0.744 119.289 120.200 -0.278 0.000 2.474 1754 E HA 0.068 4.415 4.350 -0.006 0.000 0.195 1754 E C 0.137 176.660 176.600 -0.129 0.000 1.039 1754 E CA 0.016 56.312 56.400 -0.173 0.000 0.881 1754 E CB 0.798 30.429 29.700 -0.114 0.000 0.970 1754 E HN 0.063 nan 8.360 nan 0.000 0.486 1755 S N 0.668 116.270 115.700 -0.164 0.000 2.843 1755 S HA 0.084 4.551 4.470 -0.006 0.000 0.249 1755 S C 1.065 175.631 174.600 -0.056 0.000 1.047 1755 S CA -0.336 57.830 58.200 -0.056 0.000 1.042 1755 S CB 0.445 63.704 63.200 0.100 0.000 0.936 1755 S HN 0.105 nan 8.310 nan 0.000 0.531 1756 Q N 1.347 121.069 119.800 -0.131 0.000 2.364 1756 Q HA -0.042 4.295 4.340 -0.006 0.000 0.207 1756 Q C 0.527 176.498 176.000 -0.049 0.000 0.970 1756 Q CA 1.073 56.810 55.803 -0.110 0.000 0.888 1756 Q CB -0.154 28.496 28.738 -0.147 0.000 0.951 1756 Q HN 0.462 nan 8.270 nan 0.000 0.469 1757 D N 0.542 120.920 120.400 -0.037 0.000 2.349 1757 D HA -0.014 4.622 4.640 -0.006 0.000 0.215 1757 D C 0.159 176.457 176.300 -0.003 0.000 1.016 1757 D CA 0.311 54.300 54.000 -0.018 0.000 0.870 1757 D CB 0.328 41.116 40.800 -0.020 0.000 0.917 1757 D HN 0.325 nan 8.370 nan 0.000 0.524 1758 R N 0.071 120.576 120.500 0.008 0.000 2.655 1758 R HA 0.327 4.664 4.340 -0.006 0.000 0.261 1758 R C -0.451 175.866 176.300 0.028 0.000 1.624 1758 R CA -0.618 55.489 56.100 0.013 0.000 1.655 1758 R CB 0.508 30.812 30.300 0.007 0.000 1.356 1758 R HN -0.281 nan 8.270 nan 0.000 0.684 1759 K N 1.603 122.019 120.400 0.026 0.000 2.355 1759 K HA 0.094 4.410 4.320 -0.006 0.000 0.270 1759 K C 1.417 177.927 176.600 -0.150 0.000 1.003 1759 K CA -0.116 56.183 56.287 0.020 0.000 0.957 1759 K CB 0.989 33.506 32.500 0.028 0.000 0.939 1759 K HN 0.526 nan 8.250 nan 0.000 0.482 1760 I N -1.574 118.709 120.570 -0.478 0.000 2.454 1760 I HA -0.174 3.993 4.170 -0.006 0.000 0.254 1760 I C 0.936 176.871 176.117 -0.303 0.000 1.156 1760 I CA 1.416 62.337 61.300 -0.632 0.000 1.433 1760 I CB -0.201 37.067 38.000 -1.220 0.000 1.082 1760 I HN 0.441 nan 8.210 nan 0.000 0.432 1761 F N 1.591 121.457 119.950 -0.140 0.000 2.647 1761 F HA 0.345 4.869 4.527 -0.005 0.000 0.300 1761 F C 1.189 176.987 175.800 -0.003 0.000 1.106 1761 F CA -0.934 57.039 58.000 -0.045 0.000 1.313 1761 F CB 0.092 39.073 39.000 -0.031 0.000 1.007 1761 F HN -0.065 nan 8.300 nan 0.000 0.536 1762 R N 1.337 121.908 120.500 0.119 0.000 2.538 1762 R HA 0.124 4.460 4.340 -0.006 0.000 0.282 1762 R C 1.111 177.465 176.300 0.091 0.000 1.009 1762 R CA 1.318 57.471 56.100 0.089 0.000 1.063 1762 R CB 0.229 30.555 30.300 0.043 0.000 0.945 1762 R HN 0.539 nan 8.270 nan 0.000 0.414 1763 G N 3.442 112.302 108.800 0.099 0.000 2.143 1763 G HA2 -0.247 3.710 3.960 -0.006 0.000 0.249 1763 G HA3 -0.247 3.710 3.960 -0.006 0.000 0.249 1763 G C -0.101 174.881 174.900 0.136 0.000 0.981 1763 G CA 0.201 45.365 45.100 0.106 0.000 0.665 1763 G HN 0.488 nan 8.290 nan 0.000 0.528 1764 L N 0.022 121.327 121.223 0.137 0.000 2.331 1764 L HA 0.652 4.989 4.340 -0.006 0.000 0.275 1764 L C 0.179 177.126 176.870 0.128 0.000 1.022 1764 L CA -0.869 54.048 54.840 0.129 0.000 0.812 1764 L CB 1.714 43.845 42.059 0.120 0.000 1.257 1764 L HN 0.073 nan 8.230 nan 0.000 0.435 1765 E N 3.218 123.491 120.200 0.120 0.000 2.145 1765 E HA 0.537 4.884 4.350 -0.006 0.000 0.270 1765 E C -1.167 175.572 176.600 0.233 0.000 0.906 1765 E CA -0.415 56.096 56.400 0.185 0.000 0.761 1765 E CB 2.414 32.264 29.700 0.249 0.000 1.116 1765 E HN 0.388 nan 8.360 nan 0.000 0.408 1766 I N 2.351 123.054 120.570 0.223 0.000 2.465 1766 I HA 0.262 4.429 4.170 -0.006 0.000 0.291 1766 I C -0.479 175.771 176.117 0.222 0.000 1.014 1766 I CA -0.932 60.497 61.300 0.215 0.000 1.093 1766 I CB 1.785 39.839 38.000 0.090 0.000 1.267 1766 I HN 0.491 nan 8.210 nan 0.000 0.431 1767 C N 6.777 126.243 119.300 0.277 0.000 2.281 1767 C HA 0.499 4.955 4.460 -0.006 0.000 0.323 1767 C C 0.322 175.455 174.990 0.239 0.000 1.270 1767 C CA -0.493 58.617 59.018 0.153 0.000 1.559 1767 C CB -0.611 27.124 27.740 -0.009 0.000 2.239 1767 C HN 0.881 nan 8.230 nan 0.000 0.488 1768 C N 6.217 125.650 119.300 0.222 0.000 2.289 1768 C HA 0.247 4.703 4.460 -0.006 0.000 0.340 1768 C C -0.293 175.001 174.990 0.508 0.000 1.152 1768 C CA -0.340 58.870 59.018 0.321 0.000 1.650 1768 C CB -1.926 25.873 27.740 0.099 0.000 2.203 1768 C HN 0.855 nan 8.230 nan 0.000 0.511 1769 Y N 2.870 123.420 120.300 0.416 0.000 2.434 1769 Y HA 0.511 5.058 4.550 -0.006 0.000 0.341 1769 Y C 0.860 176.793 175.900 0.055 0.000 0.965 1769 Y CA 0.067 58.314 58.100 0.245 0.000 1.205 1769 Y CB 0.400 38.995 38.460 0.225 0.000 1.121 1769 Y HN 0.782 nan 8.280 nan 0.000 0.507 1770 G N 6.367 114.970 108.800 -0.329 0.000 2.653 1770 G HA2 0.376 4.332 3.960 -0.006 0.000 0.265 1770 G HA3 0.376 4.332 3.960 -0.006 0.000 0.265 1770 G C -2.637 171.710 174.900 -0.922 0.000 1.237 1770 G CA -1.177 43.506 45.100 -0.696 0.000 0.946 1770 G HN 0.503 nan 8.290 nan 0.000 0.522 1771 P HA 0.567 nan 4.420 nan 0.000 0.280 1771 P C -1.172 175.679 177.300 -0.748 0.000 1.272 1771 P CA -0.529 62.174 63.100 -0.663 0.000 0.819 1771 P CB 1.036 32.440 31.700 -0.494 0.000 1.122 1772 F N -1.395 118.516 119.950 -0.064 0.000 2.620 1772 F HA 0.569 5.092 4.527 -0.006 0.000 0.320 1772 F C 0.681 176.478 175.800 -0.005 0.000 1.069 1772 F CA -0.362 57.637 58.000 -0.002 0.000 0.953 1772 F CB 2.001 41.008 39.000 0.012 0.000 1.322 1772 F HN 0.240 nan 8.300 nan 0.000 0.479 1773 T N -2.522 112.164 114.554 0.221 0.000 2.908 1773 T HA 0.392 4.739 4.350 -0.006 0.000 0.290 1773 T C -0.132 174.642 174.700 0.124 0.000 1.034 1773 T CA -0.566 61.612 62.100 0.131 0.000 1.010 1773 T CB 1.468 70.392 68.868 0.092 0.000 1.068 1773 T HN 0.792 nan 8.240 nan 0.000 0.481 1774 N N -0.470 118.284 118.700 0.090 0.000 2.857 1774 N HA -0.196 4.541 4.740 -0.006 0.000 0.242 1774 N C -0.327 175.230 175.510 0.079 0.000 0.983 1774 N CA 1.149 54.247 53.050 0.079 0.000 0.934 1774 N CB -0.931 37.606 38.487 0.083 0.000 1.115 1774 N HN 0.821 nan 8.380 nan 0.000 0.593 1775 M N 0.355 120.001 119.600 0.076 0.000 2.150 1775 M HA 0.314 4.791 4.480 -0.006 0.000 0.255 1775 M C -2.844 173.473 176.300 0.027 0.000 0.963 1775 M CA -1.455 53.871 55.300 0.044 0.000 1.033 1775 M CB 1.551 34.154 32.600 0.004 0.000 2.007 1775 M HN -0.290 nan 8.290 nan 0.000 0.462 1776 P HA 0.092 nan 4.420 nan 0.000 0.264 1776 P C 0.388 177.690 177.300 0.004 0.000 1.183 1776 P CA 0.207 63.329 63.100 0.037 0.000 0.763 1776 P CB 0.656 32.379 31.700 0.037 0.000 0.807 1777 T N 1.261 115.830 114.554 0.025 0.000 2.699 1777 T HA -0.202 4.144 4.350 -0.006 0.000 0.268 1777 T C 1.109 175.801 174.700 -0.014 0.000 1.036 1777 T CA 2.128 64.222 62.100 -0.009 0.000 1.147 1777 T CB -0.705 68.223 68.868 0.100 0.000 0.862 1777 T HN 0.651 nan 8.240 nan 0.000 0.446 1778 D N 0.571 120.983 120.400 0.020 0.000 2.371 1778 D HA -0.068 4.569 4.640 -0.006 0.000 0.221 1778 D C 1.927 178.280 176.300 0.088 0.000 0.986 1778 D CA 0.519 54.540 54.000 0.036 0.000 0.899 1778 D CB -0.253 40.554 40.800 0.013 0.000 0.902 1778 D HN 0.248 nan 8.370 nan 0.000 0.530 1779 Q N -0.323 119.529 119.800 0.086 0.000 2.204 1779 Q HA 0.111 4.447 4.340 -0.006 0.000 0.198 1779 Q C 2.074 178.136 176.000 0.104 0.000 0.946 1779 Q CA 0.183 56.091 55.803 0.175 0.000 0.859 1779 Q CB -0.382 28.445 28.738 0.149 0.000 0.946 1779 Q HN 0.306 nan 8.270 nan 0.000 0.474 1780 L N 1.719 122.923 121.223 -0.032 0.000 2.046 1780 L HA -0.134 4.203 4.340 -0.006 0.000 0.208 1780 L C 1.850 178.695 176.870 -0.041 0.000 1.077 1780 L CA 1.817 56.580 54.840 -0.128 0.000 0.747 1780 L CB -0.339 41.515 42.059 -0.341 0.000 0.896 1780 L HN 0.151 nan 8.230 nan 0.000 0.432 1781 E N -1.674 118.536 120.200 0.016 0.000 2.077 1781 E HA -0.277 4.069 4.350 -0.006 0.000 0.193 1781 E C 1.836 178.538 176.600 0.171 0.000 0.989 1781 E CA 1.374 57.819 56.400 0.075 0.000 0.800 1781 E CB -0.458 29.287 29.700 0.075 0.000 0.746 1781 E HN 0.624 nan 8.360 nan 0.000 0.452 1782 W N 1.591 122.884 121.300 -0.013 0.000 2.335 1782 W HA -0.171 4.486 4.660 -0.005 0.000 0.311 1782 W C 2.105 178.630 176.519 0.010 0.000 1.213 1782 W CA 1.357 58.703 57.345 0.002 0.000 1.274 1782 W CB -0.558 28.902 29.460 -0.000 0.000 1.148 1782 W HN -0.004 nan 8.180 nan 0.000 0.498 1783 M N 0.388 119.977 119.600 -0.019 0.000 2.073 1783 M HA -0.248 4.228 4.480 -0.006 0.000 0.258 1783 M C 2.087 178.356 176.300 -0.052 0.000 1.070 1783 M CA 3.136 58.340 55.300 -0.161 0.000 1.103 1783 M CB -0.762 31.762 32.600 -0.126 0.000 1.321 1783 M HN -0.029 nan 8.290 nan 0.000 0.405 1784 V N -1.640 118.304 119.914 0.050 0.000 2.515 1784 V HA -0.237 3.880 4.120 -0.006 0.000 0.250 1784 V C 1.851 178.052 176.094 0.178 0.000 1.058 1784 V CA 1.735 64.148 62.300 0.189 0.000 1.064 1784 V CB -1.235 30.653 31.823 0.109 0.000 0.675 1784 V HN 0.586 nan 8.190 nan 0.000 0.461 1785 Q N 0.115 119.991 119.800 0.126 0.000 2.084 1785 Q HA -0.053 4.284 4.340 -0.006 0.000 0.202 1785 Q C 2.349 178.399 176.000 0.083 0.000 0.978 1785 Q CA 2.087 57.971 55.803 0.135 0.000 0.844 1785 Q CB -0.310 28.544 28.738 0.194 0.000 0.898 1785 Q HN 0.638 nan 8.270 nan 0.000 0.426 1786 L N -0.405 120.810 121.223 -0.014 0.000 2.187 1786 L HA -0.207 4.129 4.340 -0.006 0.000 0.213 1786 L C 1.920 178.754 176.870 -0.060 0.000 1.100 1786 L CA 0.515 55.293 54.840 -0.103 0.000 0.765 1786 L CB -0.148 41.708 42.059 -0.339 0.000 0.904 1786 L HN 0.326 nan 8.230 nan 0.000 0.437 1787 C N 0.175 119.457 119.300 -0.030 0.000 2.578 1787 C HA 0.332 4.789 4.460 -0.006 0.000 0.285 1787 C C 1.786 176.775 174.990 -0.001 0.000 1.297 1787 C CA 0.389 59.361 59.018 -0.077 0.000 1.690 1787 C CB -1.234 26.318 27.740 -0.314 0.000 1.773 1787 C HN 0.834 nan 8.230 nan 0.000 0.594 1788 G N 0.347 109.190 108.800 0.072 0.000 2.194 1788 G HA2 -0.081 3.876 3.960 -0.006 0.000 0.236 1788 G HA3 -0.081 3.876 3.960 -0.006 0.000 0.236 1788 G C 0.223 175.214 174.900 0.151 0.000 0.987 1788 G CA 0.156 45.314 45.100 0.096 0.000 0.635 1788 G HN 0.857 nan 8.290 nan 0.000 0.520 1789 A N 0.049 122.998 122.820 0.214 0.000 2.332 1789 A HA 0.761 5.078 4.320 -0.006 0.000 0.258 1789 A C 0.780 178.448 177.584 0.140 0.000 1.087 1789 A CA 0.996 53.149 52.037 0.192 0.000 0.802 1789 A CB 0.890 20.003 19.000 0.189 0.000 1.042 1789 A HN 1.528 nan 8.150 nan 0.000 0.489 1790 S N 0.485 116.262 115.700 0.128 0.000 2.475 1790 S HA 0.448 4.915 4.470 -0.006 0.000 0.281 1790 S C -0.348 174.320 174.600 0.114 0.000 1.198 1790 S CA -0.566 57.701 58.200 0.112 0.000 1.063 1790 S CB 0.177 63.442 63.200 0.108 0.000 0.972 1790 S HN 0.630 nan 8.310 nan 0.000 0.486 1791 V N 6.086 126.058 119.914 0.096 0.000 2.498 1791 V HA 0.374 4.491 4.120 -0.006 0.000 0.279 1791 V C -0.050 176.075 176.094 0.053 0.000 1.048 1791 V CA -0.369 61.980 62.300 0.082 0.000 0.967 1791 V CB 1.379 33.248 31.823 0.077 0.000 0.988 1791 V HN 0.715 nan 8.190 nan 0.000 0.473 1792 V N 6.293 126.222 119.914 0.026 0.000 2.448 1792 V HA 0.406 4.522 4.120 -0.006 0.000 0.295 1792 V C 0.742 176.783 176.094 -0.088 0.000 1.025 1792 V CA -0.709 61.549 62.300 -0.071 0.000 0.859 1792 V CB 1.839 33.535 31.823 -0.212 0.000 0.988 1792 V HN 0.823 nan 8.190 nan 0.000 0.431 1793 K N 2.184 122.541 120.400 -0.072 0.000 2.166 1793 K HA 0.205 4.521 4.320 -0.006 0.000 0.201 1793 K C 0.376 176.956 176.600 -0.035 0.000 1.052 1793 K CA 0.689 56.958 56.287 -0.030 0.000 0.969 1793 K CB 0.534 33.027 32.500 -0.012 0.000 0.761 1793 K HN 0.708 nan 8.250 nan 0.000 0.459 1794 E N 0.710 120.850 120.200 -0.099 0.000 2.256 1794 E HA 0.225 4.572 4.350 -0.006 0.000 0.267 1794 E C 0.918 177.381 176.600 -0.229 0.000 0.892 1794 E CA -0.374 55.980 56.400 -0.077 0.000 0.775 1794 E CB 1.939 31.616 29.700 -0.037 0.000 1.207 1794 E HN -0.178 nan 8.360 nan 0.000 0.420 1795 L N 0.938 122.065 121.223 -0.161 0.000 2.013 1795 L HA -0.249 4.087 4.340 -0.006 0.000 0.212 1795 L C 2.358 179.138 176.870 -0.149 0.000 1.073 1795 L CA 1.966 56.668 54.840 -0.229 0.000 0.753 1795 L CB -0.691 41.292 42.059 -0.127 0.000 0.890 1795 L HN 0.568 nan 8.230 nan 0.000 0.432 1796 S N -2.079 113.581 115.700 -0.068 0.000 2.537 1796 S HA -0.081 4.386 4.470 -0.006 0.000 0.240 1796 S C 1.638 176.220 174.600 -0.031 0.000 0.981 1796 S CA 0.979 59.168 58.200 -0.018 0.000 0.948 1796 S CB -0.161 63.037 63.200 -0.004 0.000 0.759 1796 S HN 0.288 nan 8.310 nan 0.000 0.531 1797 S N 0.470 116.100 115.700 -0.117 0.000 2.557 1797 S HA 0.397 4.863 4.470 -0.006 0.000 0.223 1797 S C 0.024 174.583 174.600 -0.068 0.000 0.969 1797 S CA -0.671 57.472 58.200 -0.095 0.000 0.927 1797 S CB -0.233 62.898 63.200 -0.115 0.000 0.806 1797 S HN 0.533 nan 8.310 nan 0.000 0.489 1798 F N 2.736 122.687 119.950 0.002 0.000 2.572 1798 F HA 0.062 4.586 4.527 -0.006 0.000 0.370 1798 F C 1.343 177.139 175.800 -0.007 0.000 1.103 1798 F CA -0.042 57.956 58.000 -0.004 0.000 1.286 1798 F CB 0.376 39.365 39.000 -0.019 0.000 1.105 1798 F HN -0.089 nan 8.300 nan 0.000 0.583 1799 T N 5.126 119.814 114.554 0.224 0.000 2.930 1799 T HA 0.287 4.633 4.350 -0.006 0.000 0.306 1799 T C 0.116 174.859 174.700 0.073 0.000 1.045 1799 T CA -0.349 61.818 62.100 0.111 0.000 1.134 1799 T CB 0.372 69.291 68.868 0.085 0.000 0.961 1799 T HN 0.285 nan 8.240 nan 0.000 0.545 1800 L N 1.819 123.064 121.223 0.037 0.000 2.352 1800 L HA 0.805 5.142 4.340 -0.006 0.000 0.269 1800 L C 0.786 177.643 176.870 -0.022 0.000 1.034 1800 L CA -0.646 54.195 54.840 0.001 0.000 0.806 1800 L CB 1.502 43.565 42.059 0.005 0.000 1.244 1800 L HN 0.918 nan 8.230 nan 0.000 0.447 1801 G N -0.667 108.103 108.800 -0.050 0.000 2.307 1801 G HA2 0.026 3.983 3.960 -0.006 0.000 0.348 1801 G HA3 0.026 3.983 3.960 -0.006 0.000 0.348 1801 G C 0.182 175.022 174.900 -0.099 0.000 1.603 1801 G CA -0.129 44.937 45.100 -0.058 0.000 0.961 1801 G HN 0.732 nan 8.290 nan 0.000 0.686 1802 T N -1.753 112.748 114.554 -0.088 0.000 2.977 1802 T HA 0.115 4.461 4.350 -0.006 0.000 0.271 1802 T C 2.145 176.746 174.700 -0.165 0.000 1.105 1802 T CA 2.221 64.254 62.100 -0.112 0.000 1.116 1802 T CB 0.043 68.870 68.868 -0.068 0.000 0.878 1802 T HN 1.671 nan 8.240 nan 0.000 0.509 1803 G N 0.507 109.224 108.800 -0.139 0.000 3.042 1803 G HA2 0.405 4.362 3.960 -0.006 0.000 0.212 1803 G HA3 0.405 4.362 3.960 -0.006 0.000 0.212 1803 G C 0.208 174.972 174.900 -0.227 0.000 1.166 1803 G CA -0.254 44.765 45.100 -0.135 0.000 0.767 1803 G HN 0.502 nan 8.290 nan 0.000 0.546 1804 V N 0.703 120.448 119.914 -0.281 0.000 2.567 1804 V HA 0.388 4.504 4.120 -0.006 0.000 0.289 1804 V C -0.708 175.096 176.094 -0.482 0.000 1.049 1804 V CA -0.767 61.390 62.300 -0.238 0.000 0.969 1804 V CB 1.245 32.997 31.823 -0.118 0.000 0.995 1804 V HN 0.353 nan 8.190 nan 0.000 0.471 1805 H N 4.373 123.400 119.070 -0.073 0.000 2.736 1805 H HA 0.403 4.956 4.556 -0.005 0.000 0.271 1805 H C -2.616 172.600 175.328 -0.187 0.000 1.184 1805 H CA -1.624 54.351 56.048 -0.122 0.000 1.378 1805 H CB 1.106 30.821 29.762 -0.078 0.000 1.428 1805 H HN 0.476 nan 8.280 nan 0.000 0.500 1806 P HA 0.334 nan 4.420 nan 0.000 0.286 1806 P C -0.467 176.527 177.300 -0.511 0.000 1.261 1806 P CA -0.401 62.334 63.100 -0.608 0.000 0.821 1806 P CB 1.969 32.901 31.700 -1.279 0.000 1.013 1807 I N 1.284 121.632 120.570 -0.370 0.000 2.644 1807 I HA 0.261 4.428 4.170 -0.006 0.000 0.291 1807 I C -0.610 175.508 176.117 0.002 0.000 1.180 1807 I CA -1.197 59.953 61.300 -0.249 0.000 1.040 1807 I CB 2.635 40.433 38.000 -0.338 0.000 1.255 1807 I HN -0.036 nan 8.210 nan 0.000 0.422 1808 V N 6.386 126.307 119.914 0.012 0.000 2.394 1808 V HA 0.405 4.521 4.120 -0.006 0.000 0.282 1808 V C -0.056 176.105 176.094 0.112 0.000 1.031 1808 V CA -0.661 61.731 62.300 0.153 0.000 0.881 1808 V CB 1.795 33.685 31.823 0.112 0.000 0.982 1808 V HN 0.399 nan 8.190 nan 0.000 0.451 1809 V N 6.237 126.278 119.914 0.212 0.000 2.398 1809 V HA 0.694 4.810 4.120 -0.006 0.000 0.286 1809 V C -0.054 176.289 176.094 0.415 0.000 1.026 1809 V CA -0.348 62.101 62.300 0.249 0.000 0.868 1809 V CB 1.750 33.712 31.823 0.231 0.000 0.982 1809 V HN 0.787 nan 8.190 nan 0.000 0.443 1810 V N 2.417 122.525 119.914 0.323 0.000 3.160 1810 V HA 0.679 4.796 4.120 -0.006 0.000 0.310 1810 V C -0.847 175.368 176.094 0.201 0.000 1.181 1810 V CA -0.814 61.653 62.300 0.278 0.000 1.047 1810 V CB 2.143 34.044 31.823 0.130 0.000 1.068 1810 V HN 0.830 nan 8.190 nan 0.000 0.441 1811 Q N 1.535 121.380 119.800 0.076 0.000 2.523 1811 Q HA 0.438 4.775 4.340 -0.006 0.000 0.251 1811 Q C -2.241 173.697 176.000 -0.104 0.000 1.033 1811 Q CA -1.805 54.036 55.803 0.063 0.000 0.746 1811 Q CB 2.269 31.153 28.738 0.243 0.000 1.189 1811 Q HN 0.651 nan 8.270 nan 0.000 0.508 1812 P HA -0.194 nan 4.420 nan 0.000 0.216 1812 P C 0.341 177.475 177.300 -0.276 0.000 1.154 1812 P CA 1.253 63.793 63.100 -0.935 0.000 0.865 1812 P CB 0.374 31.409 31.700 -1.109 0.000 0.789 1813 D N -0.858 119.490 120.400 -0.086 0.000 2.182 1813 D HA -0.141 4.495 4.640 -0.006 0.000 0.201 1813 D C 1.945 178.311 176.300 0.110 0.000 0.986 1813 D CA 1.511 55.535 54.000 0.038 0.000 0.847 1813 D CB -0.767 40.061 40.800 0.047 0.000 0.942 1813 D HN 0.098 nan 8.370 nan 0.000 0.467 1814 A N 0.029 122.934 122.820 0.142 0.000 2.015 1814 A HA -0.081 4.235 4.320 -0.006 0.000 0.219 1814 A C 0.422 178.088 177.584 0.136 0.000 1.163 1814 A CA 0.569 52.671 52.037 0.109 0.000 0.646 1814 A CB -0.412 18.597 19.000 0.015 0.000 0.806 1814 A HN 0.129 nan 8.150 nan 0.000 0.448 1815 W N -1.132 120.139 121.300 -0.049 0.000 2.283 1815 W HA 0.613 5.270 4.660 -0.006 0.000 0.341 1815 W C -0.051 176.513 176.519 0.074 0.000 1.206 1815 W CA -0.200 57.164 57.345 0.032 0.000 1.294 1815 W CB 0.317 29.870 29.460 0.156 0.000 1.154 1815 W HN -0.150 nan 8.180 nan 0.000 0.613 1816 T N 1.047 115.784 114.554 0.305 0.000 3.193 1816 T HA 0.435 4.781 4.350 -0.006 0.000 0.332 1816 T C 0.182 174.984 174.700 0.170 0.000 1.208 1816 T CA 0.009 62.237 62.100 0.212 0.000 1.080 1816 T CB 1.323 70.270 68.868 0.133 0.000 1.180 1816 T HN 0.709 nan 8.240 nan 0.000 0.469 1817 E N -0.385 119.907 120.200 0.152 0.000 3.496 1817 E HA -0.200 4.147 4.350 -0.006 0.000 0.300 1817 E C -0.034 176.643 176.600 0.127 0.000 0.877 1817 E CA 2.082 58.546 56.400 0.107 0.000 1.050 1817 E CB -2.588 27.158 29.700 0.077 0.000 1.532 1817 E HN 1.225 nan 8.360 nan 0.000 0.447 1818 D N -1.233 119.293 120.400 0.210 0.000 2.795 1818 D HA 0.632 5.268 4.640 -0.006 0.000 0.335 1818 D C 0.673 177.092 176.300 0.198 0.000 1.262 1818 D CA 1.022 55.193 54.000 0.285 0.000 0.885 1818 D CB -1.064 40.024 40.800 0.481 0.000 1.047 1818 D HN 1.361 nan 8.370 nan 0.000 0.500 1819 N N 0.025 118.718 118.700 -0.012 0.000 2.654 1819 N HA 0.270 5.007 4.740 -0.006 0.000 0.204 1819 N C 1.987 177.291 175.510 -0.343 0.000 1.446 1819 N CA 0.657 53.531 53.050 -0.293 0.000 0.895 1819 N CB -0.421 37.971 38.487 -0.158 0.000 1.132 1819 N HN 0.617 nan 8.380 nan 0.000 0.462 1820 G N -0.318 108.401 108.800 -0.136 0.000 2.650 1820 G HA2 0.096 4.053 3.960 -0.006 0.000 0.214 1820 G HA3 0.096 4.053 3.960 -0.006 0.000 0.214 1820 G C 1.059 175.830 174.900 -0.215 0.000 1.136 1820 G CA 0.864 45.976 45.100 0.020 0.000 0.789 1820 G HN 0.797 nan 8.290 nan 0.000 0.536 1821 F N -1.111 118.417 119.950 -0.705 0.000 2.604 1821 F HA 0.228 4.752 4.527 -0.005 0.000 0.298 1821 F C 1.915 177.404 175.800 -0.519 0.000 1.131 1821 F CA 0.226 57.687 58.000 -0.898 0.000 1.457 1821 F CB -0.384 37.791 39.000 -1.376 0.000 1.095 1821 F HN 0.133 nan 8.300 nan 0.000 0.574 1822 H N 0.383 119.184 119.070 -0.450 0.000 2.553 1822 H HA 0.414 4.966 4.556 -0.006 0.000 0.265 1822 H C 1.624 176.866 175.328 -0.143 0.000 0.964 1822 H CA 0.743 56.638 56.048 -0.256 0.000 1.156 1822 H CB 0.397 29.965 29.762 -0.324 0.000 1.411 1822 H HN 0.448 nan 8.280 nan 0.000 0.558 1823 A N 0.387 123.191 122.820 -0.026 0.000 2.423 1823 A HA 0.202 4.518 4.320 -0.006 0.000 0.246 1823 A C 1.939 179.529 177.584 0.010 0.000 1.278 1823 A CA -0.252 51.788 52.037 0.005 0.000 0.903 1823 A CB -0.333 18.680 19.000 0.022 0.000 0.997 1823 A HN 0.155 nan 8.150 nan 0.000 0.510 1824 I N -0.325 120.237 120.570 -0.012 0.000 2.353 1824 I HA -0.129 4.037 4.170 -0.006 0.000 0.248 1824 I C 2.611 178.702 176.117 -0.044 0.000 1.119 1824 I CA 1.253 62.524 61.300 -0.048 0.000 1.417 1824 I CB -0.198 37.743 38.000 -0.099 0.000 1.078 1824 I HN 0.397 nan 8.210 nan 0.000 0.421 1825 G N -0.068 108.714 108.800 -0.030 0.000 2.479 1825 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.220 1825 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.220 1825 G C 1.549 176.439 174.900 -0.017 0.000 1.115 1825 G CA 0.367 45.451 45.100 -0.027 0.000 0.757 1825 G HN 0.417 nan 8.290 nan 0.000 0.560 1826 Q N -0.813 118.981 119.800 -0.009 0.000 2.369 1826 Q HA 0.164 4.501 4.340 -0.006 0.000 0.206 1826 Q C 2.319 178.321 176.000 0.003 0.000 0.963 1826 Q CA 0.630 56.432 55.803 -0.002 0.000 0.894 1826 Q CB -0.030 28.710 28.738 0.004 0.000 0.965 1826 Q HN 0.533 nan 8.270 nan 0.000 0.475 1827 M N -1.129 118.471 119.600 -0.000 0.000 2.461 1827 M HA 0.125 4.602 4.480 -0.006 0.000 0.255 1827 M C 0.509 176.819 176.300 0.015 0.000 1.137 1827 M CA -0.012 55.291 55.300 0.006 0.000 1.086 1827 M CB 0.883 33.482 32.600 -0.003 0.000 1.356 1827 M HN 0.219 nan 8.290 nan 0.000 0.487 1828 C N -1.924 117.385 119.300 0.015 0.000 3.306 1828 C HA 0.631 5.088 4.460 -0.006 0.000 0.335 1828 C C -1.063 173.927 174.990 0.001 0.000 1.382 1828 C CA -1.076 57.969 59.018 0.046 0.000 1.254 1828 C CB 1.617 29.445 27.740 0.147 0.000 1.555 1828 C HN 0.213 nan 8.230 nan 0.000 0.463 1829 E N 1.003 121.189 120.200 -0.022 0.000 2.103 1829 E HA 0.734 5.081 4.350 -0.006 0.000 0.254 1829 E C -0.169 176.335 176.600 -0.160 0.000 0.940 1829 E CA 0.424 56.779 56.400 -0.075 0.000 0.771 1829 E CB 0.791 30.451 29.700 -0.066 0.000 1.153 1829 E HN 1.242 nan 8.360 nan 0.000 0.428 1830 A N 3.733 126.450 122.820 -0.172 0.000 2.594 1830 A HA 0.648 4.964 4.320 -0.006 0.000 0.296 1830 A C -2.761 174.711 177.584 -0.187 0.000 1.061 1830 A CA -1.466 50.410 52.037 -0.268 0.000 0.689 1830 A CB 0.924 19.631 19.000 -0.489 0.000 1.280 1830 A HN 0.333 nan 8.150 nan 0.000 0.406 1831 P HA 0.409 nan 4.420 nan 0.000 0.269 1831 P C -0.696 176.512 177.300 -0.154 0.000 1.215 1831 P CA -0.114 62.887 63.100 -0.165 0.000 0.780 1831 P CB 0.729 32.306 31.700 -0.204 0.000 0.898 1832 V N 3.057 122.906 119.914 -0.108 0.000 2.448 1832 V HA 0.478 4.595 4.120 -0.006 0.000 0.295 1832 V C 0.427 176.479 176.094 -0.070 0.000 1.025 1832 V CA -0.581 61.674 62.300 -0.074 0.000 0.859 1832 V CB 1.684 33.480 31.823 -0.044 0.000 0.988 1832 V HN 0.511 nan 8.190 nan 0.000 0.431 1833 V N 1.566 121.443 119.914 -0.062 0.000 3.102 1833 V HA 0.859 4.975 4.120 -0.006 0.000 0.312 1833 V C 0.129 176.256 176.094 0.055 0.000 1.135 1833 V CA -0.524 61.764 62.300 -0.021 0.000 1.022 1833 V CB 2.017 33.755 31.823 -0.143 0.000 1.056 1833 V HN 0.877 nan 8.190 nan 0.000 0.436 1834 T N -0.656 113.967 114.554 0.115 0.000 2.828 1834 T HA 0.325 4.672 4.350 -0.006 0.000 0.290 1834 T C 0.960 175.749 174.700 0.148 0.000 1.019 1834 T CA 0.267 62.436 62.100 0.115 0.000 1.031 1834 T CB 0.957 69.906 68.868 0.134 0.000 1.001 1834 T HN 0.967 nan 8.240 nan 0.000 0.531 1835 R N 0.091 120.683 120.500 0.154 0.000 2.193 1835 R HA -0.098 4.239 4.340 -0.006 0.000 0.229 1835 R C 1.796 178.093 176.300 -0.006 0.000 1.110 1835 R CA 1.006 57.166 56.100 0.101 0.000 0.988 1835 R CB -0.168 30.219 30.300 0.145 0.000 0.871 1835 R HN 0.667 nan 8.270 nan 0.000 0.458 1836 E N -0.303 119.924 120.200 0.045 0.000 2.204 1836 E HA -0.227 4.120 4.350 -0.006 0.000 0.195 1836 E C 1.281 177.721 176.600 -0.265 0.000 0.990 1836 E CA 0.863 57.276 56.400 0.021 0.000 0.821 1836 E CB -0.289 29.550 29.700 0.231 0.000 0.750 1836 E HN 0.497 nan 8.360 nan 0.000 0.477 1837 W N 1.331 122.222 121.300 -0.682 0.000 2.355 1837 W HA -0.220 4.437 4.660 -0.005 0.000 0.309 1837 W C 1.964 178.185 176.519 -0.497 0.000 1.206 1837 W CA 1.531 58.188 57.345 -1.147 0.000 1.284 1837 W CB -0.503 28.486 29.460 -0.784 0.000 1.145 1837 W HN -0.165 nan 8.180 nan 0.000 0.502 1838 V N 1.639 121.273 119.914 -0.466 0.000 2.261 1838 V HA -0.348 3.769 4.120 -0.006 0.000 0.246 1838 V C 2.473 178.297 176.094 -0.449 0.000 1.047 1838 V CA 2.275 64.240 62.300 -0.558 0.000 1.015 1838 V CB -1.306 30.328 31.823 -0.314 0.000 0.642 1838 V HN 0.272 nan 8.190 nan 0.000 0.446 1839 L N -0.097 120.885 121.223 -0.401 0.000 2.012 1839 L HA -0.215 4.122 4.340 -0.006 0.000 0.210 1839 L C 2.409 179.213 176.870 -0.111 0.000 1.073 1839 L CA 1.799 56.383 54.840 -0.426 0.000 0.748 1839 L CB -0.965 40.856 42.059 -0.397 0.000 0.891 1839 L HN 0.333 nan 8.230 nan 0.000 0.431 1840 D N -0.227 120.106 120.400 -0.111 0.000 2.117 1840 D HA -0.132 4.505 4.640 -0.006 0.000 0.197 1840 D C 2.445 178.660 176.300 -0.142 0.000 0.987 1840 D CA 1.312 55.292 54.000 -0.032 0.000 0.829 1840 D CB -0.120 40.712 40.800 0.054 0.000 0.961 1840 D HN 0.131 nan 8.370 nan 0.000 0.460 1841 S N -0.099 115.408 115.700 -0.320 0.000 2.370 1841 S HA -0.111 4.356 4.470 -0.006 0.000 0.226 1841 S C 2.290 176.669 174.600 -0.369 0.000 1.033 1841 S CA 0.613 58.585 58.200 -0.380 0.000 1.011 1841 S CB -0.219 62.645 63.200 -0.561 0.000 0.852 1841 S HN 0.080 nan 8.310 nan 0.000 0.457 1842 V N 1.903 121.638 119.914 -0.298 0.000 2.270 1842 V HA -0.185 3.931 4.120 -0.006 0.000 0.245 1842 V C 2.660 178.714 176.094 -0.067 0.000 1.043 1842 V CA 1.702 63.884 62.300 -0.198 0.000 1.014 1842 V CB -1.229 30.520 31.823 -0.123 0.000 0.645 1842 V HN 0.537 nan 8.190 nan 0.000 0.447 1843 A N -0.284 122.552 122.820 0.026 0.000 1.917 1843 A HA -0.188 4.129 4.320 -0.006 0.000 0.219 1843 A C 2.117 179.542 177.584 -0.265 0.000 1.182 1843 A CA 1.969 53.989 52.037 -0.029 0.000 0.633 1843 A CB -0.571 18.546 19.000 0.195 0.000 0.819 1843 A HN 0.538 nan 8.150 nan 0.000 0.448 1844 L N -3.435 117.609 121.223 -0.299 0.000 2.492 1844 L HA 0.068 4.404 4.340 -0.006 0.000 0.223 1844 L C 0.712 177.504 176.870 -0.129 0.000 1.132 1844 L CA -0.053 54.579 54.840 -0.346 0.000 0.850 1844 L CB -0.253 41.668 42.059 -0.230 0.000 0.966 1844 L HN 0.468 nan 8.230 nan 0.000 0.454 1845 Y N 2.240 122.392 120.300 -0.247 0.000 3.037 1845 Y HA -0.322 4.225 4.550 -0.006 0.000 0.204 1845 Y C 0.448 176.221 175.900 -0.212 0.000 1.275 1845 Y CA 0.819 58.769 58.100 -0.250 0.000 1.066 1845 Y CB -1.133 37.196 38.460 -0.219 0.000 1.305 1845 Y HN 0.523 nan 8.280 nan 0.000 0.499 1846 Q N 0.617 120.182 119.800 -0.391 0.000 2.280 1846 Q HA 0.432 4.768 4.340 -0.006 0.000 0.259 1846 Q C -1.123 174.718 176.000 -0.266 0.000 0.964 1846 Q CA -0.796 54.835 55.803 -0.287 0.000 0.844 1846 Q CB 0.843 29.506 28.738 -0.125 0.000 1.334 1846 Q HN 0.374 nan 8.270 nan 0.000 0.423 1847 C N 4.473 123.634 119.300 -0.231 0.000 2.663 1847 C HA 0.136 4.593 4.460 -0.006 0.000 0.398 1847 C C 0.224 175.272 174.990 0.097 0.000 1.356 1847 C CA 0.132 59.119 59.018 -0.052 0.000 1.629 1847 C CB -0.394 27.396 27.740 0.083 0.000 2.402 1847 C HN 0.750 nan 8.230 nan 0.000 0.598 1848 Q N 3.954 123.843 119.800 0.149 0.000 2.354 1848 Q HA 0.248 4.585 4.340 -0.006 0.000 0.244 1848 Q C 0.366 176.648 176.000 0.471 0.000 0.969 1848 Q CA 0.057 56.039 55.803 0.298 0.000 0.885 1848 Q CB 0.555 29.511 28.738 0.363 0.000 1.241 1848 Q HN 0.681 nan 8.270 nan 0.000 0.461 1849 E N 1.661 122.051 120.200 0.317 0.000 2.415 1849 E HA -0.031 4.316 4.350 -0.006 0.000 0.262 1849 E C 1.136 177.911 176.600 0.292 0.000 1.038 1849 E CA 0.087 56.624 56.400 0.229 0.000 0.921 1849 E CB 0.611 30.389 29.700 0.130 0.000 0.950 1849 E HN 0.489 nan 8.360 nan 0.000 0.438 1850 L N 1.736 123.011 121.223 0.087 0.000 2.291 1850 L HA -0.155 4.182 4.340 -0.006 0.000 0.214 1850 L C 1.422 178.348 176.870 0.094 0.000 1.120 1850 L CA 0.391 55.220 54.840 -0.018 0.000 0.799 1850 L CB -0.335 41.576 42.059 -0.247 0.000 0.925 1850 L HN 0.358 nan 8.230 nan 0.000 0.446 1851 D N 0.529 120.959 120.400 0.050 0.000 2.177 1851 D HA -0.260 4.377 4.640 -0.006 0.000 0.189 1851 D C 2.118 178.391 176.300 -0.045 0.000 1.002 1851 D CA 2.430 56.429 54.000 -0.002 0.000 0.845 1851 D CB -0.684 40.111 40.800 -0.008 0.000 0.960 1851 D HN 0.382 nan 8.370 nan 0.000 0.447 1852 T N -2.450 112.016 114.554 -0.147 0.000 3.113 1852 T HA -0.110 4.237 4.350 -0.006 0.000 0.263 1852 T C 1.649 176.135 174.700 -0.355 0.000 1.143 1852 T CA 0.619 62.543 62.100 -0.294 0.000 1.090 1852 T CB -0.497 68.120 68.868 -0.419 0.000 0.922 1852 T HN 0.259 nan 8.240 nan 0.000 0.521 1853 Y N 0.372 120.696 120.300 0.040 0.000 2.481 1853 Y HA 0.489 5.035 4.550 -0.006 0.000 0.258 1853 Y C 1.063 176.958 175.900 -0.009 0.000 1.103 1853 Y CA -1.030 57.095 58.100 0.043 0.000 1.287 1853 Y CB 0.098 38.624 38.460 0.111 0.000 1.108 1853 Y HN 0.116 nan 8.280 nan 0.000 0.529 1854 L N 1.921 123.192 121.223 0.082 0.000 2.525 1854 L HA -0.027 4.310 4.340 -0.006 0.000 0.278 1854 L C -0.325 176.563 176.870 0.031 0.000 1.218 1854 L CA 0.530 55.383 54.840 0.021 0.000 0.878 1854 L CB 0.403 42.455 42.059 -0.011 0.000 1.127 1854 L HN 0.138 nan 8.230 nan 0.000 0.492 1855 I N 4.777 125.359 120.570 0.021 0.000 2.354 1855 I HA 0.279 4.446 4.170 -0.006 0.000 0.292 1855 I C -2.011 174.154 176.117 0.079 0.000 0.989 1855 I CA -2.101 59.229 61.300 0.049 0.000 1.188 1855 I CB 1.615 39.614 38.000 -0.002 0.000 1.342 1855 I HN 0.356 nan 8.210 nan 0.000 0.457 1856 P HA 0.029 nan 4.420 nan 0.000 0.264 1856 P C -1.108 176.306 177.300 0.191 0.000 1.193 1856 P CA -0.152 63.033 63.100 0.141 0.000 0.763 1856 P CB 0.376 32.150 31.700 0.122 0.000 0.810 1857 Q N 2.701 122.548 119.800 0.077 0.000 2.307 1857 Q HA 0.380 4.717 4.340 -0.006 0.000 0.262 1857 Q C 0.228 176.238 176.000 0.017 0.000 0.961 1857 Q CA -0.674 55.161 55.803 0.053 0.000 0.882 1857 Q CB 1.607 30.351 28.738 0.010 0.000 1.264 1857 Q HN 0.491 nan 8.270 nan 0.000 0.446 1858 I N 4.855 125.430 120.570 0.007 0.000 2.668 1858 I HA -0.008 4.159 4.170 -0.006 0.000 0.285 1858 I C -1.541 174.564 176.117 -0.019 0.000 1.168 1858 I CA -1.108 60.176 61.300 -0.026 0.000 1.424 1858 I CB 0.154 38.129 38.000 -0.042 0.000 1.377 1858 I HN 0.294 nan 8.210 nan 0.000 0.560 1859 P HA 0.000 nan 4.420 nan 0.000 0.216 1859 P CA 0.000 63.088 63.100 -0.019 0.000 0.800 1859 P CB 0.000 31.687 31.700 -0.021 0.000 0.726