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 1n5o_1_X DATA FIRST_RESID 1649 DATA SEQUENCE RMSMVVSGLT PEEFMLVYKF ARKHHITLTN LITEETTHVV MKTDAXFVCE DATA SEQUENCE RTLKYFLGIA GGKWVVSYFW VTQSIKERKM LNEHDFEVRG DVVNGRNHQG DATA SEQUENCE PKRARESQDR KIFRGLEICC YGPFTNRPTD QLEWMVQLCG ASVVKELSSF DATA SEQUENCE TLGTGVHPIV VVQPDAWTXX XGFHAIGQMC EAPVVTREWV LDSVALYQCQ DATA SEQUENCE ELDTYLIPQI P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1649 R HA 0.000 nan 4.340 nan 0.000 0.208 1649 R C 0.000 176.377 176.300 0.129 0.000 0.893 1649 R CA 0.000 56.155 56.100 0.092 0.000 0.921 1649 R CB 0.000 30.343 30.300 0.071 0.000 0.687 1650 M N 2.227 121.898 119.600 0.117 0.000 2.134 1650 M HA 0.548 5.028 4.480 0.001 0.000 0.310 1650 M C -0.775 175.601 176.300 0.126 0.000 0.966 1650 M CA -0.835 54.551 55.300 0.142 0.000 0.922 1650 M CB 1.966 34.606 32.600 0.067 0.000 1.537 1650 M HN 0.686 nan 8.290 nan 0.000 0.424 1651 S N 5.315 121.123 115.700 0.181 0.000 2.519 1651 S HA 0.723 5.194 4.470 0.001 0.000 0.309 1651 S C -0.902 173.825 174.600 0.212 0.000 1.100 1651 S CA -0.708 57.589 58.200 0.162 0.000 1.059 1651 S CB 1.058 64.346 63.200 0.146 0.000 1.008 1651 S HN 0.790 nan 8.310 nan 0.000 0.478 1652 M N 4.251 123.964 119.600 0.188 0.000 2.436 1652 M HA 0.545 5.025 4.480 0.001 0.000 0.331 1652 M C -0.745 175.686 176.300 0.217 0.000 1.135 1652 M CA -0.753 54.685 55.300 0.231 0.000 0.987 1652 M CB 2.017 34.750 32.600 0.221 0.000 1.687 1652 M HN 0.504 nan 8.290 nan 0.000 0.445 1653 V N 2.990 123.041 119.914 0.228 0.000 3.166 1653 V HA 0.733 4.854 4.120 0.001 0.000 0.317 1653 V C -1.095 175.130 176.094 0.219 0.000 1.136 1653 V CA -0.591 61.836 62.300 0.212 0.000 1.035 1653 V CB 2.828 34.762 31.823 0.184 0.000 1.110 1653 V HN 0.626 nan 8.190 nan 0.000 0.450 1654 V N 1.567 121.608 119.914 0.212 0.000 2.888 1654 V HA 0.718 4.838 4.120 0.001 0.000 0.309 1654 V C -0.742 175.438 176.094 0.143 0.000 1.114 1654 V CA -0.202 62.218 62.300 0.200 0.000 0.940 1654 V CB 2.447 34.439 31.823 0.281 0.000 1.021 1654 V HN 0.872 nan 8.190 nan 0.000 0.426 1655 S N 2.196 117.954 115.700 0.096 0.000 2.548 1655 S HA 0.650 5.120 4.470 0.001 0.000 0.276 1655 S C 0.468 175.067 174.600 -0.002 0.000 1.129 1655 S CA 0.510 58.742 58.200 0.053 0.000 0.931 1655 S CB 1.476 64.712 63.200 0.060 0.000 1.068 1655 S HN 2.249 nan 8.310 nan 0.000 0.480 1656 G N 2.725 111.513 108.800 -0.020 0.000 2.168 1656 G HA2 -0.201 3.759 3.960 0.001 0.000 0.257 1656 G HA3 -0.201 3.759 3.960 0.001 0.000 0.257 1656 G C -0.129 174.712 174.900 -0.097 0.000 0.997 1656 G CA 0.802 45.868 45.100 -0.056 0.000 0.708 1656 G HN 0.697 nan 8.290 nan 0.000 0.520 1657 L N 0.587 121.751 121.223 -0.099 0.000 2.375 1657 L HA 0.687 5.027 4.340 0.001 0.000 0.268 1657 L C 1.364 178.177 176.870 -0.095 0.000 1.058 1657 L CA -0.480 54.260 54.840 -0.167 0.000 0.803 1657 L CB 1.330 43.266 42.059 -0.205 0.000 1.212 1657 L HN 0.318 nan 8.230 nan 0.000 0.451 1658 T N -2.613 111.878 114.554 -0.105 0.000 2.847 1658 T HA 0.288 4.639 4.350 0.001 0.000 0.279 1658 T C -2.047 172.651 174.700 -0.002 0.000 0.984 1658 T CA -1.729 60.340 62.100 -0.052 0.000 0.988 1658 T CB 1.365 70.205 68.868 -0.048 0.000 1.040 1658 T HN 0.305 nan 8.240 nan 0.000 0.528 1659 P HA -0.135 nan 4.420 nan 0.000 0.215 1659 P C 1.609 178.969 177.300 0.100 0.000 1.153 1659 P CA 1.051 64.178 63.100 0.046 0.000 0.853 1659 P CB 0.025 31.726 31.700 0.002 0.000 0.788 1660 E N 0.122 120.355 120.200 0.055 0.000 2.204 1660 E HA -0.174 4.176 4.350 0.001 0.000 0.194 1660 E C 1.646 178.291 176.600 0.075 0.000 0.989 1660 E CA 1.103 57.541 56.400 0.063 0.000 0.824 1660 E CB -0.795 28.931 29.700 0.042 0.000 0.756 1660 E HN 0.432 nan 8.360 nan 0.000 0.477 1661 E N 0.062 120.280 120.200 0.030 0.000 2.170 1661 E HA -0.039 4.312 4.350 0.001 0.000 0.191 1661 E C 1.643 178.252 176.600 0.016 0.000 0.981 1661 E CA 0.298 56.670 56.400 -0.047 0.000 0.830 1661 E CB -0.198 29.272 29.700 -0.384 0.000 0.775 1661 E HN 0.176 nan 8.360 nan 0.000 0.470 1662 F N 1.195 121.112 119.950 -0.056 0.000 2.171 1662 F HA -0.198 4.329 4.527 0.001 0.000 0.300 1662 F C 1.965 177.822 175.800 0.095 0.000 1.090 1662 F CA 1.110 59.117 58.000 0.011 0.000 1.293 1662 F CB 0.102 39.099 39.000 -0.004 0.000 1.013 1662 F HN -0.029 nan 8.300 nan 0.000 0.486 1663 M N -0.246 119.443 119.600 0.148 0.000 2.175 1663 M HA -0.145 4.335 4.480 0.001 0.000 0.264 1663 M C 2.307 178.660 176.300 0.089 0.000 1.063 1663 M CA 1.382 56.747 55.300 0.109 0.000 1.119 1663 M CB -1.423 31.249 32.600 0.120 0.000 1.377 1663 M HN 0.259 nan 8.290 nan 0.000 0.415 1664 L N -0.743 120.536 121.223 0.093 0.000 2.093 1664 L HA -0.137 4.204 4.340 0.001 0.000 0.208 1664 L C 2.472 179.386 176.870 0.072 0.000 1.085 1664 L CA 0.501 55.397 54.840 0.094 0.000 0.755 1664 L CB -0.506 41.635 42.059 0.136 0.000 0.904 1664 L HN 0.036 nan 8.230 nan 0.000 0.435 1665 V N -1.107 118.837 119.914 0.050 0.000 2.343 1665 V HA -0.336 3.784 4.120 0.001 0.000 0.247 1665 V C 2.193 178.272 176.094 -0.025 0.000 1.051 1665 V CA 1.792 64.103 62.300 0.018 0.000 1.036 1665 V CB -0.668 31.120 31.823 -0.058 0.000 0.654 1665 V HN 0.396 nan 8.190 nan 0.000 0.451 1666 Y N 1.317 121.443 120.300 -0.290 0.000 2.128 1666 Y HA -0.311 4.239 4.550 0.001 0.000 0.284 1666 Y C 2.642 178.484 175.900 -0.097 0.000 1.154 1666 Y CA 2.404 60.364 58.100 -0.233 0.000 1.149 1666 Y CB -0.240 38.084 38.460 -0.227 0.000 0.976 1666 Y HN 0.188 nan 8.280 nan 0.000 0.505 1667 K N -0.561 119.857 120.400 0.030 0.000 2.009 1667 K HA -0.277 4.044 4.320 0.001 0.000 0.210 1667 K C 2.138 178.676 176.600 -0.103 0.000 1.049 1667 K CA 1.979 58.245 56.287 -0.035 0.000 0.929 1667 K CB -0.810 31.711 32.500 0.034 0.000 0.714 1667 K HN 0.347 nan 8.250 nan 0.000 0.440 1668 F N 1.130 120.971 119.950 -0.182 0.000 2.161 1668 F HA -0.185 4.342 4.527 0.001 0.000 0.300 1668 F C 1.887 177.584 175.800 -0.171 0.000 1.089 1668 F CA 1.590 59.487 58.000 -0.171 0.000 1.282 1668 F CB -0.478 38.383 39.000 -0.232 0.000 1.010 1668 F HN 0.147 nan 8.300 nan 0.000 0.485 1669 A N 0.462 123.111 122.820 -0.285 0.000 1.930 1669 A HA -0.071 4.250 4.320 0.001 0.000 0.217 1669 A C 2.397 179.715 177.584 -0.443 0.000 1.175 1669 A CA 2.044 53.853 52.037 -0.381 0.000 0.627 1669 A CB -1.227 17.607 19.000 -0.276 0.000 0.815 1669 A HN 0.439 nan 8.150 nan 0.000 0.443 1670 R N -0.851 119.349 120.500 -0.499 0.000 2.073 1670 R HA 0.011 4.351 4.340 0.001 0.000 0.229 1670 R C 2.521 178.521 176.300 -0.500 0.000 1.120 1670 R CA 2.426 58.250 56.100 -0.460 0.000 0.967 1670 R CB -1.691 28.343 30.300 -0.443 0.000 0.862 1670 R HN 0.723 nan 8.270 nan 0.000 0.436 1671 K N 0.596 120.680 120.400 -0.527 0.000 2.152 1671 K HA -0.142 4.179 4.320 0.001 0.000 0.206 1671 K C 1.695 177.702 176.600 -0.990 0.000 1.048 1671 K CA 1.667 57.541 56.287 -0.688 0.000 0.933 1671 K CB -0.573 31.521 32.500 -0.677 0.000 0.721 1671 K HN 0.847 nan 8.250 nan 0.000 0.447 1672 H N -1.332 117.313 119.070 -0.708 0.000 2.674 1672 H HA 0.131 4.687 4.556 0.001 0.000 0.274 1672 H C -0.619 174.409 175.328 -0.501 0.000 1.121 1672 H CA -0.102 55.562 56.048 -0.640 0.000 1.132 1672 H CB 0.315 29.668 29.762 -0.682 0.000 1.606 1672 H HN 0.672 nan 8.280 nan 0.000 0.558 1673 H N -0.315 118.653 119.070 -0.169 0.000 2.677 1673 H HA -0.141 4.415 4.556 0.001 0.000 0.321 1673 H C -0.040 175.227 175.328 -0.102 0.000 1.171 1673 H CA 0.569 56.543 56.048 -0.123 0.000 1.139 1673 H CB -2.486 27.227 29.762 -0.083 0.000 1.515 1673 H HN 0.388 nan 8.280 nan 0.000 0.423 1674 I N 1.180 121.694 120.570 -0.093 0.000 2.339 1674 I HA 0.096 4.267 4.170 0.001 0.000 0.290 1674 I C 0.998 177.096 176.117 -0.030 0.000 0.994 1674 I CA -0.322 60.940 61.300 -0.064 0.000 1.191 1674 I CB 1.681 39.596 38.000 -0.143 0.000 1.343 1674 I HN 0.016 nan 8.210 nan 0.000 0.458 1675 T N 6.947 121.517 114.554 0.027 0.000 2.902 1675 T HA 0.219 4.569 4.350 0.001 0.000 0.301 1675 T C -0.391 174.354 174.700 0.075 0.000 1.012 1675 T CA 0.175 62.306 62.100 0.051 0.000 1.151 1675 T CB 0.282 69.193 68.868 0.071 0.000 0.946 1675 T HN 0.172 nan 8.240 nan 0.000 0.542 1676 L N 4.193 125.471 121.223 0.093 0.000 2.341 1676 L HA 0.754 5.094 4.340 0.001 0.000 0.278 1676 L C -0.005 176.981 176.870 0.194 0.000 1.005 1676 L CA 0.026 54.950 54.840 0.140 0.000 0.818 1676 L CB 2.055 44.187 42.059 0.122 0.000 1.259 1676 L HN 0.697 nan 8.230 nan 0.000 0.418 1677 T N 2.101 116.781 114.554 0.211 0.000 2.778 1677 T HA 0.435 4.786 4.350 0.001 0.000 0.293 1677 T C 0.322 175.146 174.700 0.206 0.000 1.144 1677 T CA -0.473 61.745 62.100 0.197 0.000 1.010 1677 T CB 1.239 70.195 68.868 0.147 0.000 1.325 1677 T HN 0.640 nan 8.240 nan 0.000 0.515 1678 N N 0.201 118.991 118.700 0.149 0.000 2.349 1678 N HA 0.240 4.981 4.740 0.001 0.000 0.180 1678 N C 0.311 175.886 175.510 0.109 0.000 1.024 1678 N CA 0.536 53.654 53.050 0.114 0.000 0.869 1678 N CB -0.102 38.420 38.487 0.058 0.000 1.022 1678 N HN 0.481 nan 8.380 nan 0.000 0.433 1679 L N 1.361 122.645 121.223 0.102 0.000 2.357 1679 L HA 0.423 4.764 4.340 0.001 0.000 0.273 1679 L C 0.256 177.208 176.870 0.137 0.000 1.080 1679 L CA -0.614 54.290 54.840 0.106 0.000 0.803 1679 L CB 1.987 44.091 42.059 0.076 0.000 1.174 1679 L HN 0.048 nan 8.230 nan 0.000 0.443 1680 I N 2.034 122.708 120.570 0.172 0.000 2.365 1680 I HA 0.305 4.476 4.170 0.001 0.000 0.291 1680 I C 0.100 176.382 176.117 0.274 0.000 1.004 1680 I CA 0.170 61.598 61.300 0.214 0.000 1.311 1680 I CB 1.209 39.340 38.000 0.219 0.000 1.401 1680 I HN 0.786 nan 8.210 nan 0.000 0.491 1681 T N 1.540 116.242 114.554 0.247 0.000 2.887 1681 T HA 0.392 4.742 4.350 0.001 0.000 0.292 1681 T C 0.701 175.581 174.700 0.299 0.000 1.087 1681 T CA -0.644 61.616 62.100 0.266 0.000 1.009 1681 T CB 1.554 70.497 68.868 0.125 0.000 1.203 1681 T HN 0.598 nan 8.240 nan 0.000 0.518 1682 E N 0.561 120.959 120.200 0.330 0.000 2.187 1682 E HA -0.161 4.190 4.350 0.001 0.000 0.199 1682 E C 1.563 178.251 176.600 0.147 0.000 1.004 1682 E CA 1.606 58.159 56.400 0.253 0.000 0.813 1682 E CB -0.418 29.423 29.700 0.235 0.000 0.736 1682 E HN 0.778 nan 8.360 nan 0.000 0.468 1683 E N 0.158 120.435 120.200 0.130 0.000 2.347 1683 E HA 0.014 4.364 4.350 0.001 0.000 0.196 1683 E C 0.021 176.692 176.600 0.117 0.000 1.008 1683 E CA 0.570 57.033 56.400 0.105 0.000 0.852 1683 E CB 0.010 29.763 29.700 0.088 0.000 0.783 1683 E HN 0.075 nan 8.360 nan 0.000 0.505 1684 T N 0.219 114.854 114.554 0.135 0.000 2.916 1684 T HA 0.062 4.413 4.350 0.001 0.000 0.303 1684 T C 1.362 176.144 174.700 0.137 0.000 1.025 1684 T CA 0.696 62.886 62.100 0.150 0.000 1.142 1684 T CB 1.204 70.166 68.868 0.157 0.000 0.947 1684 T HN 0.316 nan 8.240 nan 0.000 0.544 1685 T N -0.032 114.640 114.554 0.197 0.000 3.038 1685 T HA 0.134 4.484 4.350 0.001 0.000 0.244 1685 T C 0.304 175.063 174.700 0.098 0.000 1.016 1685 T CA 0.148 62.353 62.100 0.175 0.000 1.098 1685 T CB -0.022 69.032 68.868 0.311 0.000 0.954 1685 T HN 0.587 nan 8.240 nan 0.000 0.469 1686 H N 0.172 119.332 119.070 0.150 0.000 2.495 1686 H HA 0.724 5.281 4.556 0.001 0.000 0.348 1686 H C -1.167 174.248 175.328 0.144 0.000 1.113 1686 H CA -0.718 55.421 56.048 0.153 0.000 1.195 1686 H CB 2.029 31.882 29.762 0.152 0.000 1.521 1686 H HN 0.052 nan 8.280 nan 0.000 0.509 1687 V N 3.971 124.014 119.914 0.215 0.000 2.384 1687 V HA 0.253 4.373 4.120 0.001 0.000 0.287 1687 V C -0.384 175.833 176.094 0.205 0.000 1.020 1687 V CA -0.815 61.595 62.300 0.184 0.000 0.850 1687 V CB 1.667 33.561 31.823 0.117 0.000 0.987 1687 V HN 0.516 nan 8.190 nan 0.000 0.436 1688 V N 6.239 126.285 119.914 0.220 0.000 2.318 1688 V HA 0.420 4.541 4.120 0.001 0.000 0.271 1688 V C 0.148 176.341 176.094 0.166 0.000 1.030 1688 V CA -0.379 62.060 62.300 0.230 0.000 0.844 1688 V CB 1.152 33.143 31.823 0.280 0.000 1.015 1688 V HN 0.720 nan 8.190 nan 0.000 0.460 1689 M N 3.798 123.488 119.600 0.149 0.000 2.318 1689 M HA 0.481 4.961 4.480 0.001 0.000 0.347 1689 M C -0.140 176.181 176.300 0.035 0.000 1.175 1689 M CA -1.204 54.144 55.300 0.079 0.000 1.075 1689 M CB 1.154 33.796 32.600 0.070 0.000 1.614 1689 M HN 0.414 nan 8.290 nan 0.000 0.456 1690 K N 2.585 122.959 120.400 -0.043 0.000 2.350 1690 K HA 0.361 4.682 4.320 0.001 0.000 0.279 1690 K C -0.420 176.113 176.600 -0.111 0.000 1.027 1690 K CA 0.239 56.461 56.287 -0.109 0.000 0.969 1690 K CB 0.406 32.821 32.500 -0.142 0.000 0.954 1690 K HN 0.895 nan 8.250 nan 0.000 0.474 1691 T N 0.021 114.468 114.554 -0.179 0.000 2.778 1691 T HA 0.485 4.835 4.350 0.001 0.000 0.293 1691 T C -0.720 173.880 174.700 -0.167 0.000 1.144 1691 T CA -0.991 61.021 62.100 -0.147 0.000 1.010 1691 T CB 1.051 69.860 68.868 -0.099 0.000 1.325 1691 T HN 0.582 nan 8.240 nan 0.000 0.515 1692 D N 0.169 120.524 120.400 -0.075 0.000 2.478 1692 D HA 0.607 5.247 4.640 0.001 0.000 0.263 1692 D C 0.620 176.944 176.300 0.041 0.000 1.153 1692 D CA -0.647 53.348 54.000 -0.009 0.000 1.038 1692 D CB 0.870 41.673 40.800 0.006 0.000 1.120 1692 D HN 0.891 nan 8.370 nan 0.000 0.564 1696 V N 1.454 121.451 119.914 0.138 0.000 2.435 1696 V HA 0.627 4.748 4.120 0.001 0.000 0.290 1696 V C 0.343 176.420 176.094 -0.029 0.000 1.030 1696 V CA -0.844 61.487 62.300 0.051 0.000 0.881 1696 V CB 1.521 33.364 31.823 0.034 0.000 0.983 1696 V HN 0.645 nan 8.190 nan 0.000 0.445 1697 C N 2.712 121.943 119.300 -0.116 0.000 2.822 1697 C HA 0.725 5.185 4.460 0.001 0.000 0.341 1697 C C -0.103 174.717 174.990 -0.282 0.000 1.301 1697 C CA -1.013 57.888 59.018 -0.194 0.000 1.706 1697 C CB 1.459 29.059 27.740 -0.232 0.000 2.178 1697 C HN 0.771 nan 8.230 nan 0.000 0.481 1698 E N 0.564 120.613 120.200 -0.253 0.000 2.366 1698 E HA 0.208 4.559 4.350 0.001 0.000 0.266 1698 E C -0.354 175.988 176.600 -0.430 0.000 1.051 1698 E CA 0.033 56.287 56.400 -0.244 0.000 0.884 1698 E CB 0.692 30.307 29.700 -0.141 0.000 1.006 1698 E HN 0.515 nan 8.360 nan 0.000 0.417 1699 R N 1.461 121.730 120.500 -0.384 0.000 2.343 1699 R HA 0.083 4.424 4.340 0.001 0.000 0.326 1699 R C 0.186 176.327 176.300 -0.264 0.000 1.055 1699 R CA 0.333 56.149 56.100 -0.473 0.000 0.961 1699 R CB 0.170 30.372 30.300 -0.164 0.000 0.978 1699 R HN 0.530 nan 8.270 nan 0.000 0.443 1700 T N -0.457 113.949 114.554 -0.247 0.000 2.858 1700 T HA 0.203 4.553 4.350 0.001 0.000 0.285 1700 T C 0.634 175.386 174.700 0.087 0.000 1.052 1700 T CA -1.055 61.035 62.100 -0.016 0.000 1.009 1700 T CB 0.915 69.789 68.868 0.010 0.000 1.241 1700 T HN 0.261 nan 8.240 nan 0.000 0.542 1701 L N 0.783 122.136 121.223 0.217 0.000 2.056 1701 L HA 0.201 4.541 4.340 0.001 0.000 0.207 1701 L C 2.328 179.329 176.870 0.219 0.000 1.078 1701 L CA 1.770 56.799 54.840 0.316 0.000 0.749 1701 L CB -1.206 40.995 42.059 0.237 0.000 0.901 1701 L HN 0.745 nan 8.230 nan 0.000 0.433 1702 K N -2.005 118.486 120.400 0.150 0.000 2.283 1702 K HA -0.206 4.115 4.320 0.001 0.000 0.202 1702 K C 2.001 178.653 176.600 0.087 0.000 1.048 1702 K CA 1.338 57.696 56.287 0.118 0.000 0.948 1702 K CB -0.345 32.227 32.500 0.119 0.000 0.742 1702 K HN 0.328 nan 8.250 nan 0.000 0.458 1703 Y N 0.756 121.001 120.300 -0.093 0.000 2.133 1703 Y HA -0.192 4.359 4.550 0.001 0.000 0.287 1703 Y C 1.695 177.478 175.900 -0.196 0.000 1.134 1703 Y CA 1.403 59.385 58.100 -0.195 0.000 1.133 1703 Y CB -0.410 37.845 38.460 -0.341 0.000 0.987 1703 Y HN -0.100 nan 8.280 nan 0.000 0.502 1704 F N -0.065 119.832 119.950 -0.089 0.000 2.134 1704 F HA -0.218 4.310 4.527 0.001 0.000 0.299 1704 F C 2.262 177.907 175.800 -0.259 0.000 1.097 1704 F CA 1.320 59.184 58.000 -0.227 0.000 1.264 1704 F CB -0.615 38.330 39.000 -0.093 0.000 1.001 1704 F HN 0.023 nan 8.300 nan 0.000 0.479 1705 L N -0.423 120.796 121.223 -0.007 0.000 2.156 1705 L HA -0.077 4.264 4.340 0.001 0.000 0.208 1705 L C 2.716 179.440 176.870 -0.243 0.000 1.095 1705 L CA 1.065 55.778 54.840 -0.212 0.000 0.770 1705 L CB -1.231 40.709 42.059 -0.198 0.000 0.914 1705 L HN 0.251 nan 8.230 nan 0.000 0.439 1706 G N 0.376 109.076 108.800 -0.166 0.000 2.404 1706 G HA2 -0.187 3.773 3.960 0.001 0.000 0.215 1706 G HA3 -0.187 3.773 3.960 0.001 0.000 0.215 1706 G C 1.595 176.337 174.900 -0.264 0.000 1.174 1706 G CA 0.467 45.465 45.100 -0.169 0.000 0.780 1706 G HN 0.226 nan 8.290 nan 0.000 0.537 1707 I N 1.448 121.819 120.570 -0.333 0.000 2.179 1707 I HA -0.192 3.978 4.170 0.001 0.000 0.242 1707 I C 3.272 179.169 176.117 -0.366 0.000 1.088 1707 I CA 0.999 62.062 61.300 -0.395 0.000 1.357 1707 I CB -0.207 37.532 38.000 -0.435 0.000 1.051 1707 I HN 0.249 nan 8.210 nan 0.000 0.409 1708 A N 0.532 123.190 122.820 -0.269 0.000 2.076 1708 A HA -0.123 4.197 4.320 0.001 0.000 0.220 1708 A C 2.216 179.635 177.584 -0.276 0.000 1.160 1708 A CA 1.853 53.751 52.037 -0.232 0.000 0.653 1708 A CB -1.030 17.806 19.000 -0.274 0.000 0.801 1708 A HN 0.509 nan 8.150 nan 0.000 0.455 1709 G N -1.839 106.780 108.800 -0.301 0.000 3.088 1709 G HA2 0.390 4.350 3.960 0.001 0.000 0.217 1709 G HA3 0.390 4.350 3.960 0.001 0.000 0.217 1709 G C 0.981 175.720 174.900 -0.268 0.000 1.159 1709 G CA 0.493 45.443 45.100 -0.250 0.000 0.760 1709 G HN 1.557 nan 8.290 nan 0.000 0.550 1710 G N 0.443 109.023 108.800 -0.367 0.000 2.351 1710 G HA2 -0.254 3.707 3.960 0.001 0.000 0.297 1710 G HA3 -0.254 3.707 3.960 0.001 0.000 0.297 1710 G C 0.192 174.837 174.900 -0.425 0.000 1.054 1710 G CA 0.556 45.388 45.100 -0.447 0.000 1.123 1710 G HN 0.611 nan 8.290 nan 0.000 0.512 1711 K N -1.509 118.654 120.400 -0.395 0.000 2.393 1711 K HA 0.534 4.854 4.320 0.001 0.000 0.241 1711 K C -0.214 176.112 176.600 -0.457 0.000 1.055 1711 K CA -1.113 54.953 56.287 -0.369 0.000 0.951 1711 K CB 1.195 33.576 32.500 -0.199 0.000 1.285 1711 K HN 0.191 nan 8.250 nan 0.000 0.500 1712 W N 1.532 122.611 121.300 -0.369 0.000 2.433 1712 W HA 0.231 4.891 4.660 0.001 0.000 0.331 1712 W C -0.679 175.678 176.519 -0.270 0.000 1.110 1712 W CA -0.616 56.472 57.345 -0.428 0.000 1.450 1712 W CB 0.756 29.739 29.460 -0.796 0.000 1.348 1712 W HN 0.019 nan 8.180 nan 0.000 0.415 1713 V N 6.286 126.243 119.914 0.072 0.000 2.288 1713 V HA 0.238 4.358 4.120 0.001 0.000 0.266 1713 V C -0.109 176.078 176.094 0.154 0.000 1.048 1713 V CA -0.709 61.642 62.300 0.085 0.000 0.842 1713 V CB 0.604 32.437 31.823 0.018 0.000 1.064 1713 V HN 0.185 nan 8.190 nan 0.000 0.472 1714 V N 3.970 123.975 119.914 0.151 0.000 2.628 1714 V HA 0.478 4.598 4.120 0.001 0.000 0.306 1714 V C 0.512 176.743 176.094 0.229 0.000 1.045 1714 V CA -0.203 62.179 62.300 0.137 0.000 0.905 1714 V CB 2.516 34.259 31.823 -0.134 0.000 0.997 1714 V HN 0.855 nan 8.190 nan 0.000 0.436 1715 S N 3.446 119.351 115.700 0.341 0.000 2.579 1715 S HA 0.062 4.533 4.470 0.001 0.000 0.275 1715 S C 0.916 175.666 174.600 0.249 0.000 1.345 1715 S CA 0.225 58.616 58.200 0.320 0.000 1.031 1715 S CB 0.254 63.758 63.200 0.508 0.000 0.892 1715 S HN 0.744 nan 8.310 nan 0.000 0.529 1716 Y N 3.964 124.231 120.300 -0.054 0.000 2.384 1716 Y HA -0.162 4.389 4.550 0.001 0.000 0.289 1716 Y C 1.321 177.137 175.900 -0.140 0.000 1.152 1716 Y CA 1.622 59.644 58.100 -0.130 0.000 1.258 1716 Y CB -0.317 38.014 38.460 -0.215 0.000 0.979 1716 Y HN 0.817 nan 8.280 nan 0.000 0.549 1717 F N -1.509 118.364 119.950 -0.128 0.000 2.250 1717 F HA -0.275 4.253 4.527 0.001 0.000 0.301 1717 F C 2.064 177.560 175.800 -0.506 0.000 1.077 1717 F CA 0.650 58.519 58.000 -0.220 0.000 1.348 1717 F CB -0.491 38.559 39.000 0.083 0.000 1.040 1717 F HN 0.315 nan 8.300 nan 0.000 0.509 1718 W N 0.862 121.804 121.300 -0.597 0.000 2.338 1718 W HA -0.196 4.464 4.660 0.001 0.000 0.304 1718 W C 1.958 177.890 176.519 -0.978 0.000 1.212 1718 W CA 1.576 58.214 57.345 -1.178 0.000 1.264 1718 W CB -0.797 28.317 29.460 -0.576 0.000 1.142 1718 W HN -0.221 nan 8.180 nan 0.000 0.512 1719 V N 0.896 120.238 119.914 -0.952 0.000 2.221 1719 V HA -0.329 3.791 4.120 0.001 0.000 0.242 1719 V C 2.686 178.203 176.094 -0.962 0.000 1.041 1719 V CA 3.130 64.600 62.300 -1.384 0.000 0.995 1719 V CB -1.724 29.520 31.823 -0.965 0.000 0.635 1719 V HN 0.371 nan 8.190 nan 0.000 0.448 1720 T N -1.848 112.258 114.554 -0.746 0.000 2.759 1720 T HA -0.327 4.023 4.350 0.001 0.000 0.269 1720 T C 1.827 176.328 174.700 -0.332 0.000 1.042 1720 T CA 1.958 63.780 62.100 -0.463 0.000 1.140 1720 T CB -0.378 68.259 68.868 -0.385 0.000 0.864 1720 T HN 0.317 nan 8.240 nan 0.000 0.455 1721 Q N 1.028 120.616 119.800 -0.355 0.000 2.079 1721 Q HA 0.075 4.415 4.340 0.001 0.000 0.200 1721 Q C 2.688 178.544 176.000 -0.240 0.000 0.974 1721 Q CA 1.653 57.322 55.803 -0.224 0.000 0.840 1721 Q CB -0.830 27.845 28.738 -0.106 0.000 0.898 1721 Q HN 0.595 nan 8.270 nan 0.000 0.430 1722 S N -0.269 115.175 115.700 -0.427 0.000 2.382 1722 S HA -0.067 4.403 4.470 0.001 0.000 0.228 1722 S C 1.794 176.315 174.600 -0.132 0.000 1.027 1722 S CA 0.923 58.939 58.200 -0.307 0.000 0.991 1722 S CB -0.248 62.641 63.200 -0.519 0.000 0.823 1722 S HN 0.371 nan 8.310 nan 0.000 0.469 1723 I N 1.100 121.562 120.570 -0.181 0.000 2.286 1723 I HA -0.208 3.963 4.170 0.001 0.000 0.248 1723 I C 2.484 178.563 176.117 -0.063 0.000 1.115 1723 I CA 1.234 62.490 61.300 -0.073 0.000 1.392 1723 I CB -0.185 37.749 38.000 -0.110 0.000 1.065 1723 I HN 0.250 nan 8.210 nan 0.000 0.418 1724 K N 0.936 121.284 120.400 -0.087 0.000 2.167 1724 K HA -0.108 4.213 4.320 0.001 0.000 0.203 1724 K C 1.486 178.065 176.600 -0.036 0.000 1.052 1724 K CA 1.118 57.371 56.287 -0.057 0.000 0.956 1724 K CB 0.185 32.648 32.500 -0.062 0.000 0.735 1724 K HN 0.291 nan 8.250 nan 0.000 0.451 1725 E N -0.546 119.632 120.200 -0.036 0.000 2.474 1725 E HA 0.047 4.397 4.350 0.001 0.000 0.195 1725 E C -0.113 176.486 176.600 -0.002 0.000 1.039 1725 E CA 0.356 56.749 56.400 -0.012 0.000 0.881 1725 E CB 0.675 30.378 29.700 0.004 0.000 0.970 1725 E HN 0.353 nan 8.360 nan 0.000 0.486 1726 R N 0.956 121.455 120.500 -0.003 0.000 3.525 1726 R HA -0.191 4.150 4.340 0.001 0.000 0.276 1726 R C -0.030 176.293 176.300 0.037 0.000 1.116 1726 R CA 1.475 57.579 56.100 0.008 0.000 0.745 1726 R CB -2.755 27.539 30.300 -0.010 0.000 1.185 1726 R HN -0.012 nan 8.270 nan 0.000 0.454 1727 K N -1.328 119.116 120.400 0.073 0.000 2.711 1727 K HA 0.456 4.777 4.320 0.001 0.000 0.294 1727 K C -0.527 176.100 176.600 0.045 0.000 1.037 1727 K CA -0.840 55.522 56.287 0.125 0.000 0.858 1727 K CB 0.914 33.459 32.500 0.076 0.000 1.521 1727 K HN 0.315 nan 8.250 nan 0.000 0.386 1728 M N 2.977 122.549 119.600 -0.046 0.000 2.350 1728 M HA 0.145 4.625 4.480 0.001 0.000 0.338 1728 M C 0.057 176.369 176.300 0.020 0.000 1.559 1728 M CA -0.024 55.159 55.300 -0.195 0.000 1.217 1728 M CB -0.208 32.212 32.600 -0.300 0.000 1.808 1728 M HN 0.321 nan 8.290 nan 0.000 0.458 1729 L N 4.016 125.270 121.223 0.051 0.000 2.475 1729 L HA 0.172 4.512 4.340 0.001 0.000 0.253 1729 L C 0.845 177.981 176.870 0.443 0.000 1.198 1729 L CA -0.763 54.226 54.840 0.249 0.000 0.814 1729 L CB 0.310 42.553 42.059 0.306 0.000 1.134 1729 L HN 0.657 nan 8.230 nan 0.000 0.478 1730 N N 0.395 119.301 118.700 0.345 0.000 2.430 1730 N HA 0.002 4.742 4.740 0.001 0.000 0.265 1730 N C 0.100 175.690 175.510 0.133 0.000 1.100 1730 N CA -0.297 52.875 53.050 0.204 0.000 0.961 1730 N CB 1.303 39.856 38.487 0.109 0.000 1.075 1730 N HN 0.517 nan 8.380 nan 0.000 0.478 1731 E N 1.336 121.329 120.200 -0.345 0.000 2.219 1731 E HA -0.220 4.131 4.350 0.001 0.000 0.198 1731 E C 0.903 177.127 176.600 -0.627 0.000 0.998 1731 E CA 1.400 57.213 56.400 -0.978 0.000 0.818 1731 E CB -0.283 28.100 29.700 -2.195 0.000 0.741 1731 E HN 0.676 nan 8.360 nan 0.000 0.477 1732 H N -0.488 118.329 119.070 -0.422 0.000 2.321 1732 H HA -0.163 4.393 4.556 0.001 0.000 0.295 1732 H C 2.041 177.303 175.328 -0.109 0.000 1.102 1732 H CA 2.133 58.147 56.048 -0.057 0.000 1.266 1732 H CB -0.441 29.326 29.762 0.008 0.000 1.363 1732 H HN 0.482 nan 8.280 nan 0.000 0.492 1733 D N -1.063 119.301 120.400 -0.061 0.000 2.340 1733 D HA 0.065 4.705 4.640 0.001 0.000 0.220 1733 D C 0.932 176.832 176.300 -0.667 0.000 1.039 1733 D CA 0.262 54.050 54.000 -0.354 0.000 0.866 1733 D CB -0.473 40.078 40.800 -0.415 0.000 0.913 1733 D HN 0.394 nan 8.370 nan 0.000 0.523 1734 F N -0.245 119.628 119.950 -0.128 0.000 2.729 1734 F HA 0.389 4.916 4.527 0.001 0.000 0.315 1734 F C 1.517 177.284 175.800 -0.055 0.000 1.102 1734 F CA -0.116 57.865 58.000 -0.030 0.000 1.204 1734 F CB 0.519 39.653 39.000 0.224 0.000 1.052 1734 F HN 0.169 nan 8.300 nan 0.000 0.551 1735 E N 1.562 121.758 120.200 -0.006 0.000 2.413 1735 E HA 0.377 4.728 4.350 0.001 0.000 0.263 1735 E C 0.126 176.769 176.600 0.072 0.000 1.015 1735 E CA 0.003 56.457 56.400 0.090 0.000 0.916 1735 E CB 0.559 30.354 29.700 0.158 0.000 0.947 1735 E HN 0.181 nan 8.360 nan 0.000 0.440 1736 V N 0.815 120.827 119.914 0.163 0.000 2.715 1736 V HA 0.630 4.750 4.120 0.001 0.000 0.299 1736 V C 1.231 177.404 176.094 0.132 0.000 1.054 1736 V CA 0.947 63.368 62.300 0.202 0.000 1.077 1736 V CB 0.967 32.928 31.823 0.231 0.000 0.972 1736 V HN 1.126 nan 8.190 nan 0.000 0.484 1737 R N 3.241 123.832 120.500 0.150 0.000 2.397 1737 R HA 0.694 5.034 4.340 0.001 0.000 0.241 1737 R C 0.879 177.244 176.300 0.107 0.000 0.914 1737 R CA 0.866 57.027 56.100 0.102 0.000 1.071 1737 R CB -0.138 30.209 30.300 0.079 0.000 1.116 1737 R HN 1.999 nan 8.270 nan 0.000 0.524 1738 G N -1.011 107.858 108.800 0.116 0.000 2.335 1738 G HA2 0.394 4.355 3.960 0.001 0.000 0.291 1738 G HA3 0.394 4.355 3.960 0.001 0.000 0.291 1738 G C -1.102 173.792 174.900 -0.010 0.000 1.261 1738 G CA 0.759 45.908 45.100 0.082 0.000 0.871 1738 G HN 0.478 nan 8.290 nan 0.000 0.491 1739 D N -3.962 116.426 120.400 -0.020 0.000 2.059 1739 D HA 0.260 4.900 4.640 0.001 0.000 0.066 1739 D C 0.550 176.830 176.300 -0.034 0.000 1.479 1739 D CA 1.071 55.015 54.000 -0.093 0.000 1.002 1739 D CB 0.790 41.459 40.800 -0.218 0.000 2.934 1739 D HN 1.278 nan 8.370 nan 0.000 0.201 1740 V N -0.429 119.489 119.914 0.007 0.000 3.524 1740 V HA 0.139 4.260 4.120 0.001 0.000 0.257 1740 V C 0.984 177.117 176.094 0.065 0.000 1.775 1740 V CA 0.542 62.861 62.300 0.031 0.000 1.072 1740 V CB 1.130 32.967 31.823 0.024 0.000 0.940 1740 V HN 0.245 nan 8.190 nan 0.000 0.357 1741 V N 1.886 121.852 119.914 0.087 0.000 2.599 1741 V HA 0.185 4.305 4.120 0.001 0.000 0.245 1741 V C 0.524 176.673 176.094 0.091 0.000 1.046 1741 V CA 1.497 63.864 62.300 0.112 0.000 1.065 1741 V CB -0.242 31.671 31.823 0.151 0.000 0.703 1741 V HN 0.796 nan 8.190 nan 0.000 0.464 1742 N N 0.966 119.715 118.700 0.083 0.000 2.461 1742 N HA 0.388 5.129 4.740 0.001 0.000 0.284 1742 N C -0.162 175.381 175.510 0.055 0.000 1.049 1742 N CA -0.112 52.981 53.050 0.070 0.000 0.889 1742 N CB 1.520 40.055 38.487 0.079 0.000 1.365 1742 N HN 0.101 nan 8.380 nan 0.000 0.499 1743 G N 0.336 109.165 108.800 0.048 0.000 2.606 1743 G HA2 0.387 4.348 3.960 0.001 0.000 0.252 1743 G HA3 0.387 4.348 3.960 0.001 0.000 0.252 1743 G C 1.235 176.165 174.900 0.050 0.000 1.206 1743 G CA 0.404 45.529 45.100 0.042 0.000 0.861 1743 G HN 0.948 nan 8.290 nan 0.000 0.561 1744 R N -0.566 119.967 120.500 0.054 0.000 2.349 1744 R HA -0.445 3.896 4.340 0.001 0.000 0.195 1744 R C 2.521 178.863 176.300 0.070 0.000 1.031 1744 R CA 4.106 60.249 56.100 0.071 0.000 0.274 1744 R CB -2.099 28.242 30.300 0.069 0.000 0.636 1744 R HN 1.752 nan 8.270 nan 0.000 0.234 1745 N N -0.326 118.406 118.700 0.053 0.000 2.142 1745 N HA 0.098 4.839 4.740 0.001 0.000 0.186 1745 N C 1.874 177.405 175.510 0.035 0.000 1.023 1745 N CA 2.612 55.687 53.050 0.041 0.000 0.852 1745 N CB -1.318 37.186 38.487 0.029 0.000 0.998 1745 N HN 1.870 nan 8.380 nan 0.000 0.424 1746 H N -1.823 117.269 119.070 0.037 0.000 3.177 1746 H HA 0.436 4.992 4.556 0.001 0.000 0.313 1746 H C 1.098 176.446 175.328 0.032 0.000 0.983 1746 H CA 0.620 56.688 56.048 0.034 0.000 1.358 1746 H CB -0.729 29.058 29.762 0.043 0.000 1.294 1746 H HN 1.136 nan 8.280 nan 0.000 0.587 1747 Q N 3.717 123.526 119.800 0.015 0.000 2.819 1747 Q HA 0.504 4.845 4.340 0.001 0.000 0.392 1747 Q C 2.074 178.064 176.000 -0.018 0.000 1.088 1747 Q CA 0.626 56.427 55.803 -0.003 0.000 1.062 1747 Q CB -0.274 28.449 28.738 -0.025 0.000 1.369 1747 Q HN 1.490 nan 8.270 nan 0.000 0.434 1748 G N 1.737 110.542 108.800 0.009 0.000 2.764 1748 G HA2 -0.279 3.681 3.960 0.001 0.000 0.219 1748 G HA3 -0.279 3.681 3.960 0.001 0.000 0.219 1748 G C -0.603 174.226 174.900 -0.118 0.000 1.259 1748 G CA 1.519 46.609 45.100 -0.017 0.000 0.793 1748 G HN 0.614 nan 8.290 nan 0.000 0.633 1749 P HA -0.023 nan 4.420 nan 0.000 0.216 1749 P C 2.137 179.257 177.300 -0.301 0.000 1.150 1749 P CA 2.937 65.886 63.100 -0.252 0.000 0.843 1749 P CB -0.230 31.375 31.700 -0.157 0.000 0.787 1750 K N 0.197 120.469 120.400 -0.213 0.000 2.002 1750 K HA -0.156 4.164 4.320 0.001 0.000 0.209 1750 K C 2.421 178.885 176.600 -0.227 0.000 1.048 1750 K CA 2.376 58.527 56.287 -0.226 0.000 0.930 1750 K CB -2.118 30.299 32.500 -0.137 0.000 0.714 1750 K HN 0.172 nan 8.250 nan 0.000 0.438 1751 R N 0.525 120.932 120.500 -0.154 0.000 2.117 1751 R HA 0.141 4.482 4.340 0.001 0.000 0.243 1751 R C 2.793 178.945 176.300 -0.246 0.000 1.143 1751 R CA 2.283 58.321 56.100 -0.103 0.000 0.968 1751 R CB -1.588 28.736 30.300 0.040 0.000 0.863 1751 R HN 0.882 nan 8.270 nan 0.000 0.444 1752 A N 1.607 124.109 122.820 -0.528 0.000 1.855 1752 A HA -0.144 4.177 4.320 0.001 0.000 0.215 1752 A C 2.439 179.634 177.584 -0.649 0.000 1.191 1752 A CA 1.493 52.927 52.037 -1.006 0.000 0.613 1752 A CB -0.358 17.922 19.000 -1.201 0.000 0.829 1752 A HN 0.674 nan 8.150 nan 0.000 0.442 1753 R N -0.309 119.860 120.500 -0.552 0.000 2.096 1753 R HA -0.135 4.205 4.340 0.001 0.000 0.240 1753 R C 2.269 178.334 176.300 -0.392 0.000 1.139 1753 R CA 1.972 57.747 56.100 -0.541 0.000 0.952 1753 R CB -0.994 28.870 30.300 -0.726 0.000 0.854 1753 R HN 0.610 nan 8.270 nan 0.000 0.436 1754 E N 2.159 122.168 120.200 -0.318 0.000 2.006 1754 E HA -0.035 4.316 4.350 0.001 0.000 0.192 1754 E C 1.040 177.547 176.600 -0.155 0.000 0.993 1754 E CA 1.118 57.397 56.400 -0.202 0.000 0.808 1754 E CB -0.503 29.108 29.700 -0.148 0.000 0.764 1754 E HN 0.427 nan 8.360 nan 0.000 0.449 1755 S N 0.151 115.772 115.700 -0.132 0.000 2.481 1755 S HA 0.479 4.950 4.470 0.001 0.000 0.282 1755 S C 0.830 175.395 174.600 -0.058 0.000 1.243 1755 S CA 0.404 58.581 58.200 -0.039 0.000 1.078 1755 S CB 1.082 64.340 63.200 0.096 0.000 0.916 1755 S HN 0.806 nan 8.310 nan 0.000 0.495 1756 Q N 1.285 121.059 119.800 -0.042 0.000 2.024 1756 Q HA 0.195 4.536 4.340 0.001 0.000 0.227 1756 Q C 1.103 177.093 176.000 -0.016 0.000 0.720 1756 Q CA 0.763 56.539 55.803 -0.045 0.000 0.884 1756 Q CB -1.180 27.509 28.738 -0.081 0.000 1.212 1756 Q HN 0.743 nan 8.270 nan 0.000 0.450 1757 D N 0.848 121.239 120.400 -0.015 0.000 2.096 1757 D HA 0.281 4.922 4.640 0.001 0.000 0.207 1757 D C 1.572 177.874 176.300 0.002 0.000 0.976 1757 D CA 1.675 55.671 54.000 -0.006 0.000 0.875 1757 D CB -0.569 40.225 40.800 -0.009 0.000 1.009 1757 D HN 0.983 nan 8.370 nan 0.000 0.449 1758 R N 0.926 121.427 120.500 0.002 0.000 2.325 1758 R HA 0.443 4.783 4.340 0.001 0.000 0.323 1758 R C 0.138 176.436 176.300 -0.003 0.000 1.177 1758 R CA -0.217 55.881 56.100 -0.003 0.000 1.018 1758 R CB -1.035 29.258 30.300 -0.011 0.000 1.070 1758 R HN 0.560 nan 8.270 nan 0.000 0.495 1759 K N 2.281 122.671 120.400 -0.018 0.000 2.143 1759 K HA 0.238 4.558 4.320 0.001 0.000 0.272 1759 K C 1.416 177.893 176.600 -0.206 0.000 1.001 1759 K CA -0.231 56.018 56.287 -0.063 0.000 0.915 1759 K CB 1.639 34.129 32.500 -0.016 0.000 1.047 1759 K HN 0.670 nan 8.250 nan 0.000 0.458 1760 I N -1.156 119.101 120.570 -0.521 0.000 2.530 1760 I HA -0.160 4.010 4.170 0.001 0.000 0.257 1760 I C 0.512 176.471 176.117 -0.263 0.000 1.179 1760 I CA 1.438 62.393 61.300 -0.576 0.000 1.440 1760 I CB -0.150 37.222 38.000 -1.046 0.000 1.087 1760 I HN 0.392 nan 8.210 nan 0.000 0.440 1761 F N 0.782 120.645 119.950 -0.144 0.000 2.942 1761 F HA 0.383 4.910 4.527 0.001 0.000 0.324 1761 F C 1.697 177.491 175.800 -0.011 0.000 1.265 1761 F CA -1.206 56.765 58.000 -0.048 0.000 1.255 1761 F CB 0.030 39.004 39.000 -0.043 0.000 1.048 1761 F HN -0.080 nan 8.300 nan 0.000 0.512 1762 R N 1.560 122.138 120.500 0.129 0.000 2.491 1762 R HA -0.216 4.124 4.340 0.001 0.000 0.201 1762 R C 1.307 177.663 176.300 0.094 0.000 1.000 1762 R CA 1.997 58.142 56.100 0.075 0.000 0.746 1762 R CB -0.939 29.387 30.300 0.044 0.000 0.823 1762 R HN 0.428 nan 8.270 nan 0.000 0.407 1763 G N -0.631 108.227 108.800 0.097 0.000 3.565 1763 G HA2 0.511 4.471 3.960 0.001 0.000 0.346 1763 G HA3 0.511 4.471 3.960 0.001 0.000 0.346 1763 G C -1.033 173.946 174.900 0.131 0.000 1.363 1763 G CA -0.525 44.638 45.100 0.105 0.000 1.134 1763 G HN 0.103 nan 8.290 nan 0.000 0.471 1764 L N 0.441 121.743 121.223 0.131 0.000 2.370 1764 L HA 0.561 4.901 4.340 0.001 0.000 0.266 1764 L C -0.373 176.566 176.870 0.115 0.000 1.002 1764 L CA -0.912 54.001 54.840 0.123 0.000 0.818 1764 L CB 3.177 45.301 42.059 0.108 0.000 1.325 1764 L HN 0.283 nan 8.230 nan 0.000 0.418 1765 E N 2.909 123.185 120.200 0.127 0.000 2.114 1765 E HA 0.524 4.874 4.350 0.001 0.000 0.266 1765 E C -1.150 175.611 176.600 0.269 0.000 0.896 1765 E CA -0.338 56.187 56.400 0.209 0.000 0.750 1765 E CB 1.929 31.819 29.700 0.318 0.000 1.121 1765 E HN 0.359 nan 8.360 nan 0.000 0.413 1766 I N 2.392 123.077 120.570 0.191 0.000 2.441 1766 I HA 0.319 4.490 4.170 0.001 0.000 0.295 1766 I C -0.475 175.728 176.117 0.143 0.000 0.994 1766 I CA -0.941 60.451 61.300 0.152 0.000 1.144 1766 I CB 1.766 39.779 38.000 0.022 0.000 1.314 1766 I HN 0.500 nan 8.210 nan 0.000 0.445 1767 C N 6.595 126.005 119.300 0.182 0.000 2.344 1767 C HA 0.482 4.942 4.460 0.001 0.000 0.326 1767 C C 0.110 175.194 174.990 0.157 0.000 1.201 1767 C CA -0.525 58.552 59.018 0.098 0.000 1.410 1767 C CB -0.532 27.223 27.740 0.025 0.000 2.070 1767 C HN 0.877 nan 8.230 nan 0.000 0.445 1768 C N 6.051 125.416 119.300 0.108 0.000 2.289 1768 C HA 0.318 4.778 4.460 0.001 0.000 0.340 1768 C C -0.301 174.895 174.990 0.344 0.000 1.152 1768 C CA -0.318 58.784 59.018 0.140 0.000 1.650 1768 C CB -1.976 25.637 27.740 -0.212 0.000 2.203 1768 C HN 0.833 nan 8.230 nan 0.000 0.511 1769 Y N 2.814 123.307 120.300 0.322 0.000 2.360 1769 Y HA 0.669 5.220 4.550 0.001 0.000 0.337 1769 Y C 0.595 176.607 175.900 0.187 0.000 1.039 1769 Y CA 1.247 59.472 58.100 0.209 0.000 1.109 1769 Y CB 0.979 39.503 38.460 0.108 0.000 1.201 1769 Y HN 1.027 nan 8.280 nan 0.000 0.458 1770 G N 4.930 113.369 108.800 -0.602 0.000 2.760 1770 G HA2 -0.174 3.786 3.960 0.001 0.000 0.246 1770 G HA3 -0.174 3.786 3.960 0.001 0.000 0.246 1770 G C -2.998 171.755 174.900 -0.245 0.000 1.359 1770 G CA -1.011 43.760 45.100 -0.548 0.000 0.861 1770 G HN 0.630 nan 8.290 nan 0.000 0.541 1771 P HA 0.604 nan 4.420 nan 0.000 0.271 1771 P C -0.523 176.569 177.300 -0.346 0.000 1.218 1771 P CA 0.126 63.122 63.100 -0.172 0.000 0.780 1771 P CB 0.283 31.889 31.700 -0.157 0.000 0.901 1772 F N -0.431 119.498 119.950 -0.036 0.000 2.588 1772 F HA 0.380 4.907 4.527 0.001 0.000 0.314 1772 F C 1.430 177.227 175.800 -0.006 0.000 1.069 1772 F CA -0.157 57.833 58.000 -0.016 0.000 0.931 1772 F CB 2.015 41.008 39.000 -0.011 0.000 1.260 1772 F HN 0.304 nan 8.300 nan 0.000 0.465 1773 T N -2.460 112.199 114.554 0.176 0.000 3.499 1773 T HA 0.123 4.474 4.350 0.001 0.000 0.227 1773 T C 1.079 175.842 174.700 0.104 0.000 0.946 1773 T CA 0.572 62.734 62.100 0.103 0.000 1.368 1773 T CB -0.401 68.503 68.868 0.060 0.000 1.227 1773 T HN 0.448 nan 8.240 nan 0.000 0.398 1774 N N 1.029 119.793 118.700 0.108 0.000 2.376 1774 N HA 0.129 4.870 4.740 0.001 0.000 0.177 1774 N C 0.159 175.732 175.510 0.104 0.000 1.024 1774 N CA 0.386 53.495 53.050 0.098 0.000 0.893 1774 N CB 0.177 38.724 38.487 0.099 0.000 0.980 1774 N HN 0.208 nan 8.380 nan 0.000 0.439 1775 R N 1.267 121.835 120.500 0.113 0.000 2.312 1775 R HA 0.357 4.697 4.340 0.001 0.000 0.310 1775 R C -2.713 173.618 176.300 0.051 0.000 1.064 1775 R CA -1.973 54.169 56.100 0.071 0.000 0.983 1775 R CB 0.469 30.779 30.300 0.017 0.000 1.139 1775 R HN 0.000 nan 8.270 nan 0.000 0.536 1776 P HA -0.082 nan 4.420 nan 0.000 0.265 1776 P C 0.781 178.033 177.300 -0.080 0.000 1.167 1776 P CA 0.669 63.783 63.100 0.024 0.000 0.760 1776 P CB 0.626 32.347 31.700 0.035 0.000 0.783 1777 T N 1.383 115.878 114.554 -0.098 0.000 2.685 1777 T HA -0.231 4.119 4.350 0.001 0.000 0.268 1777 T C 1.188 175.805 174.700 -0.139 0.000 1.034 1777 T CA 2.204 64.171 62.100 -0.223 0.000 1.149 1777 T CB -0.740 68.082 68.868 -0.076 0.000 0.860 1777 T HN 0.664 nan 8.240 nan 0.000 0.449 1778 D N 0.635 121.007 120.400 -0.048 0.000 2.277 1778 D HA -0.081 4.559 4.640 0.001 0.000 0.208 1778 D C 2.049 178.385 176.300 0.061 0.000 0.962 1778 D CA 0.678 54.676 54.000 -0.003 0.000 0.865 1778 D CB -0.387 40.410 40.800 -0.005 0.000 0.939 1778 D HN 0.206 nan 8.370 nan 0.000 0.510 1779 Q N -0.020 119.812 119.800 0.053 0.000 2.187 1779 Q HA 0.120 4.460 4.340 0.001 0.000 0.199 1779 Q C 2.398 178.436 176.000 0.063 0.000 0.957 1779 Q CA 0.414 56.297 55.803 0.135 0.000 0.857 1779 Q CB -0.051 28.758 28.738 0.118 0.000 0.929 1779 Q HN 0.420 nan 8.270 nan 0.000 0.453 1780 L N 0.282 121.462 121.223 -0.070 0.000 2.240 1780 L HA -0.110 4.231 4.340 0.001 0.000 0.211 1780 L C 2.054 178.876 176.870 -0.079 0.000 1.106 1780 L CA 0.834 55.584 54.840 -0.150 0.000 0.793 1780 L CB -0.107 41.753 42.059 -0.332 0.000 0.927 1780 L HN 0.238 nan 8.230 nan 0.000 0.446 1781 E N -0.864 119.317 120.200 -0.031 0.000 2.072 1781 E HA -0.243 4.108 4.350 0.001 0.000 0.190 1781 E C 1.866 178.551 176.600 0.140 0.000 0.982 1781 E CA 1.052 57.469 56.400 0.028 0.000 0.803 1781 E CB -0.117 29.596 29.700 0.022 0.000 0.755 1781 E HN 0.454 nan 8.360 nan 0.000 0.453 1782 W N 1.367 122.647 121.300 -0.033 0.000 2.388 1782 W HA -0.111 4.550 4.660 0.001 0.000 0.294 1782 W C 2.019 178.541 176.519 0.005 0.000 1.212 1782 W CA 1.204 58.544 57.345 -0.008 0.000 1.271 1782 W CB -0.425 29.032 29.460 -0.006 0.000 1.126 1782 W HN -0.008 nan 8.180 nan 0.000 0.535 1783 M N -0.474 119.088 119.600 -0.062 0.000 2.065 1783 M HA -0.235 4.246 4.480 0.001 0.000 0.259 1783 M C 1.946 178.203 176.300 -0.072 0.000 1.069 1783 M CA 2.320 57.507 55.300 -0.187 0.000 1.110 1783 M CB -0.806 31.714 32.600 -0.133 0.000 1.328 1783 M HN -0.167 nan 8.290 nan 0.000 0.405 1784 V N 0.342 120.271 119.914 0.025 0.000 2.343 1784 V HA -0.318 3.803 4.120 0.001 0.000 0.247 1784 V C 2.252 178.436 176.094 0.150 0.000 1.051 1784 V CA 2.066 64.448 62.300 0.137 0.000 1.036 1784 V CB -0.626 31.217 31.823 0.034 0.000 0.654 1784 V HN 0.593 nan 8.190 nan 0.000 0.451 1785 Q N -1.223 118.638 119.800 0.101 0.000 2.050 1785 Q HA -0.209 4.131 4.340 0.001 0.000 0.202 1785 Q C 2.173 178.217 176.000 0.073 0.000 0.980 1785 Q CA 1.484 57.355 55.803 0.114 0.000 0.840 1785 Q CB -0.188 28.653 28.738 0.172 0.000 0.898 1785 Q HN 0.391 nan 8.270 nan 0.000 0.424 1786 L N -0.359 120.851 121.223 -0.022 0.000 2.187 1786 L HA -0.185 4.155 4.340 0.001 0.000 0.213 1786 L C 1.720 178.562 176.870 -0.047 0.000 1.100 1786 L CA 1.323 56.105 54.840 -0.097 0.000 0.765 1786 L CB -0.591 41.275 42.059 -0.322 0.000 0.904 1786 L HN 0.376 nan 8.230 nan 0.000 0.437 1787 C N -0.704 118.589 119.300 -0.012 0.000 2.625 1787 C HA 0.564 5.024 4.460 0.001 0.000 0.285 1787 C C 1.774 176.782 174.990 0.029 0.000 1.279 1787 C CA 0.137 59.123 59.018 -0.053 0.000 1.698 1787 C CB -1.150 26.396 27.740 -0.323 0.000 1.821 1787 C HN 0.761 nan 8.230 nan 0.000 0.600 1788 G N 0.411 109.264 108.800 0.088 0.000 2.195 1788 G HA2 -0.027 3.934 3.960 0.001 0.000 0.224 1788 G HA3 -0.027 3.934 3.960 0.001 0.000 0.224 1788 G C 0.244 175.228 174.900 0.140 0.000 0.990 1788 G CA 0.144 45.304 45.100 0.100 0.000 0.639 1788 G HN 0.849 nan 8.290 nan 0.000 0.514 1789 A N -0.183 122.752 122.820 0.192 0.000 2.280 1789 A HA 0.814 5.134 4.320 0.001 0.000 0.268 1789 A C 0.715 178.365 177.584 0.110 0.000 1.111 1789 A CA 0.941 53.070 52.037 0.153 0.000 0.814 1789 A CB 0.941 20.014 19.000 0.121 0.000 1.093 1789 A HN 1.462 nan 8.150 nan 0.000 0.498 1790 S N -0.908 114.850 115.700 0.096 0.000 2.482 1790 S HA 0.534 5.004 4.470 0.001 0.000 0.303 1790 S C -0.751 173.892 174.600 0.071 0.000 1.091 1790 S CA -0.542 57.707 58.200 0.082 0.000 1.057 1790 S CB 0.901 64.150 63.200 0.081 0.000 1.031 1790 S HN 0.662 nan 8.310 nan 0.000 0.485 1791 V N 5.245 125.189 119.914 0.051 0.000 2.465 1791 V HA 0.455 4.575 4.120 0.001 0.000 0.279 1791 V C -0.211 175.877 176.094 -0.011 0.000 1.045 1791 V CA -0.439 61.878 62.300 0.027 0.000 0.938 1791 V CB 1.466 33.305 31.823 0.028 0.000 0.986 1791 V HN 0.715 nan 8.190 nan 0.000 0.467 1792 V N 4.691 124.569 119.914 -0.059 0.000 2.513 1792 V HA 0.562 4.683 4.120 0.001 0.000 0.299 1792 V C 0.831 176.839 176.094 -0.144 0.000 1.035 1792 V CA 0.033 62.230 62.300 -0.171 0.000 0.889 1792 V CB 1.244 32.797 31.823 -0.449 0.000 0.988 1792 V HN 0.983 nan 8.190 nan 0.000 0.440 1793 K N 2.916 123.246 120.400 -0.116 0.000 2.168 1793 K HA 0.229 4.549 4.320 0.001 0.000 0.201 1793 K C 0.669 177.240 176.600 -0.049 0.000 1.049 1793 K CA 0.697 56.950 56.287 -0.057 0.000 0.974 1793 K CB 0.068 32.549 32.500 -0.031 0.000 0.792 1793 K HN 0.765 nan 8.250 nan 0.000 0.463 1794 E N 0.144 120.280 120.200 -0.107 0.000 2.199 1794 E HA 0.366 4.717 4.350 0.001 0.000 0.269 1794 E C 0.573 177.042 176.600 -0.219 0.000 0.899 1794 E CA -0.546 55.804 56.400 -0.083 0.000 0.772 1794 E CB 2.018 31.691 29.700 -0.045 0.000 1.155 1794 E HN 0.142 nan 8.360 nan 0.000 0.408 1795 L N 1.251 122.356 121.223 -0.196 0.000 2.081 1795 L HA -0.252 4.088 4.340 0.001 0.000 0.212 1795 L C 2.305 179.093 176.870 -0.136 0.000 1.080 1795 L CA 1.890 56.587 54.840 -0.238 0.000 0.754 1795 L CB -0.564 41.367 42.059 -0.214 0.000 0.893 1795 L HN 0.518 nan 8.230 nan 0.000 0.433 1796 S N -2.207 113.439 115.700 -0.089 0.000 2.607 1796 S HA -0.018 4.453 4.470 0.001 0.000 0.224 1796 S C 1.523 176.096 174.600 -0.044 0.000 0.969 1796 S CA 0.624 58.807 58.200 -0.030 0.000 0.927 1796 S CB -0.066 63.121 63.200 -0.020 0.000 0.772 1796 S HN 0.308 nan 8.310 nan 0.000 0.533 1797 S N 0.606 116.221 115.700 -0.142 0.000 2.577 1797 S HA 0.364 4.835 4.470 0.001 0.000 0.219 1797 S C 0.004 174.546 174.600 -0.097 0.000 0.962 1797 S CA -0.675 57.453 58.200 -0.120 0.000 0.921 1797 S CB -0.349 62.767 63.200 -0.141 0.000 0.789 1797 S HN 0.565 nan 8.310 nan 0.000 0.497 1798 F N 2.998 122.935 119.950 -0.021 0.000 2.578 1798 F HA 0.036 4.563 4.527 0.001 0.000 0.381 1798 F C 1.392 177.178 175.800 -0.024 0.000 1.069 1798 F CA -0.070 57.915 58.000 -0.025 0.000 1.231 1798 F CB 0.151 39.128 39.000 -0.038 0.000 1.086 1798 F HN -0.091 nan 8.300 nan 0.000 0.564 1799 T N 3.962 118.634 114.554 0.197 0.000 2.891 1799 T HA 0.010 4.360 4.350 0.001 0.000 0.296 1799 T C 0.946 175.681 174.700 0.058 0.000 1.025 1799 T CA 0.063 62.220 62.100 0.094 0.000 1.149 1799 T CB 0.425 69.337 68.868 0.074 0.000 1.007 1799 T HN 0.595 nan 8.240 nan 0.000 0.528 1800 L N 3.081 124.324 121.223 0.033 0.000 2.718 1800 L HA 0.598 4.938 4.340 0.001 0.000 0.242 1800 L C 1.150 178.015 176.870 -0.009 0.000 1.203 1800 L CA 0.214 55.060 54.840 0.010 0.000 1.011 1800 L CB -1.125 40.940 42.059 0.010 0.000 1.250 1800 L HN 0.828 nan 8.230 nan 0.000 0.437 1801 G N -3.322 105.470 108.800 -0.014 0.000 2.495 1801 G HA2 0.511 4.472 3.960 0.001 0.000 0.318 1801 G HA3 0.511 4.472 3.960 0.001 0.000 0.318 1801 G C 0.930 175.796 174.900 -0.057 0.000 1.257 1801 G CA 0.555 45.640 45.100 -0.026 0.000 0.962 1801 G HN 0.692 nan 8.290 nan 0.000 0.483 1802 T N 0.381 114.898 114.554 -0.063 0.000 2.778 1802 T HA -0.032 4.318 4.350 0.001 0.000 0.269 1802 T C 2.271 176.898 174.700 -0.121 0.000 1.050 1802 T CA 2.509 64.552 62.100 -0.095 0.000 1.137 1802 T CB -0.279 68.551 68.868 -0.063 0.000 0.860 1802 T HN 0.834 nan 8.240 nan 0.000 0.468 1803 G N -0.379 108.381 108.800 -0.066 0.000 2.534 1803 G HA2 0.326 4.287 3.960 0.001 0.000 0.217 1803 G HA3 0.326 4.287 3.960 0.001 0.000 0.217 1803 G C 0.672 175.560 174.900 -0.021 0.000 1.128 1803 G CA 0.593 45.674 45.100 -0.031 0.000 0.784 1803 G HN 0.516 nan 8.290 nan 0.000 0.542 1804 V N -0.150 119.724 119.914 -0.066 0.000 2.881 1804 V HA 0.593 4.713 4.120 0.001 0.000 0.316 1804 V C -1.092 174.906 176.094 -0.160 0.000 1.070 1804 V CA -1.073 61.226 62.300 -0.001 0.000 0.976 1804 V CB 1.958 33.807 31.823 0.042 0.000 1.038 1804 V HN 0.347 nan 8.190 nan 0.000 0.446 1805 H N 3.872 122.908 119.070 -0.057 0.000 2.539 1805 H HA 0.510 5.066 4.556 0.001 0.000 0.332 1805 H C -2.582 172.631 175.328 -0.191 0.000 1.031 1805 H CA -2.064 53.912 56.048 -0.120 0.000 1.206 1805 H CB 1.435 31.141 29.762 -0.094 0.000 1.446 1805 H HN 0.409 nan 8.280 nan 0.000 0.496 1806 P HA 0.226 nan 4.420 nan 0.000 0.280 1806 P C -0.497 176.534 177.300 -0.449 0.000 1.244 1806 P CA -0.160 62.541 63.100 -0.666 0.000 0.784 1806 P CB 1.270 32.160 31.700 -1.349 0.000 0.913 1807 I N 2.343 122.756 120.570 -0.261 0.000 2.582 1807 I HA 0.348 4.518 4.170 0.001 0.000 0.292 1807 I C -0.510 175.605 176.117 -0.004 0.000 1.066 1807 I CA -1.289 59.886 61.300 -0.208 0.000 1.053 1807 I CB 2.564 40.380 38.000 -0.306 0.000 1.241 1807 I HN -0.044 nan 8.210 nan 0.000 0.421 1808 V N 6.249 126.150 119.914 -0.022 0.000 2.357 1808 V HA 0.348 4.468 4.120 0.001 0.000 0.284 1808 V C 0.100 176.241 176.094 0.079 0.000 1.018 1808 V CA -0.663 61.697 62.300 0.100 0.000 0.841 1808 V CB 1.905 33.780 31.823 0.087 0.000 0.991 1808 V HN 0.431 nan 8.190 nan 0.000 0.437 1809 V N 6.029 126.042 119.914 0.164 0.000 2.472 1809 V HA 0.620 4.741 4.120 0.001 0.000 0.290 1809 V C -0.060 176.248 176.094 0.356 0.000 1.037 1809 V CA -0.299 62.133 62.300 0.220 0.000 0.908 1809 V CB 1.845 33.803 31.823 0.224 0.000 0.985 1809 V HN 0.630 nan 8.190 nan 0.000 0.454 1810 V N 3.934 124.011 119.914 0.272 0.000 3.007 1810 V HA 0.465 4.586 4.120 0.001 0.000 0.311 1810 V C -0.600 175.445 176.094 -0.082 0.000 1.120 1810 V CA -0.709 61.650 62.300 0.098 0.000 0.980 1810 V CB 2.184 34.033 31.823 0.043 0.000 1.033 1810 V HN 0.868 nan 8.190 nan 0.000 0.429 1811 Q N 3.095 122.575 119.800 -0.534 0.000 2.508 1811 Q HA 0.332 4.673 4.340 0.001 0.000 0.247 1811 Q C -2.003 173.836 176.000 -0.268 0.000 1.047 1811 Q CA -1.782 53.811 55.803 -0.350 0.000 0.783 1811 Q CB 2.051 30.514 28.738 -0.459 0.000 1.172 1811 Q HN 0.447 nan 8.270 nan 0.000 0.515 1812 P HA -0.252 nan 4.420 nan 0.000 0.219 1812 P C 0.344 177.587 177.300 -0.095 0.000 1.161 1812 P CA 1.538 64.572 63.100 -0.111 0.000 0.909 1812 P CB 0.361 32.025 31.700 -0.061 0.000 0.793 1813 D N -0.943 119.415 120.400 -0.070 0.000 2.133 1813 D HA -0.157 4.484 4.640 0.001 0.000 0.195 1813 D C 1.930 178.191 176.300 -0.065 0.000 0.997 1813 D CA 1.694 55.666 54.000 -0.047 0.000 0.840 1813 D CB -1.036 39.751 40.800 -0.021 0.000 0.947 1813 D HN 0.133 nan 8.370 nan 0.000 0.452 1814 A N 0.055 122.810 122.820 -0.109 0.000 2.125 1814 A HA 0.127 4.447 4.320 0.001 0.000 0.219 1814 A C 1.351 178.871 177.584 -0.107 0.000 1.156 1814 A CA 1.489 53.457 52.037 -0.115 0.000 0.671 1814 A CB -1.208 17.683 19.000 -0.183 0.000 0.794 1814 A HN 0.365 nan 8.150 nan 0.000 0.459 1815 W N -2.118 119.117 121.300 -0.109 0.000 2.509 1815 W HA 0.669 5.329 4.660 0.001 0.000 0.351 1815 W C 0.210 176.702 176.519 -0.046 0.000 1.107 1815 W CA -0.116 57.178 57.345 -0.085 0.000 1.264 1815 W CB 0.014 29.416 29.460 -0.097 0.000 1.312 1815 W HN 0.834 nan 8.180 nan 0.000 0.608 1821 F N -1.689 118.284 119.950 0.040 0.000 2.697 1821 F HA 0.748 5.276 4.527 0.001 0.000 0.386 1821 F C 0.932 176.706 175.800 -0.043 0.000 1.154 1821 F CA -0.381 57.636 58.000 0.028 0.000 1.108 1821 F CB 0.798 39.865 39.000 0.111 0.000 1.429 1821 F HN 0.684 nan 8.300 nan 0.000 0.509 1822 H N 0.510 119.597 119.070 0.028 0.000 2.517 1822 H HA 0.506 5.063 4.556 0.001 0.000 0.282 1822 H C 0.935 176.271 175.328 0.014 0.000 1.023 1822 H CA 0.768 56.827 56.048 0.018 0.000 1.169 1822 H CB 0.270 30.039 29.762 0.011 0.000 1.454 1822 H HN 0.691 nan 8.280 nan 0.000 0.556 1823 A N 0.640 123.533 122.820 0.122 0.000 2.637 1823 A HA 0.208 4.529 4.320 0.001 0.000 0.293 1823 A C 0.997 178.601 177.584 0.033 0.000 1.216 1823 A CA -0.184 51.896 52.037 0.073 0.000 0.956 1823 A CB -0.308 18.735 19.000 0.071 0.000 1.174 1823 A HN 0.182 nan 8.150 nan 0.000 0.525 1824 I N -0.320 120.258 120.570 0.013 0.000 2.406 1824 I HA -0.069 4.102 4.170 0.001 0.000 0.249 1824 I C 2.471 178.558 176.117 -0.049 0.000 1.122 1824 I CA 1.669 62.938 61.300 -0.051 0.000 1.431 1824 I CB -1.716 36.243 38.000 -0.069 0.000 1.087 1824 I HN 0.364 nan 8.210 nan 0.000 0.424 1825 G N 0.351 109.138 108.800 -0.023 0.000 2.479 1825 G HA2 -0.256 3.705 3.960 0.001 0.000 0.220 1825 G HA3 -0.256 3.705 3.960 0.001 0.000 0.220 1825 G C 1.592 176.481 174.900 -0.019 0.000 1.115 1825 G CA 0.313 45.398 45.100 -0.024 0.000 0.757 1825 G HN 0.417 nan 8.290 nan 0.000 0.560 1826 Q N -1.026 118.768 119.800 -0.010 0.000 2.369 1826 Q HA 0.221 4.561 4.340 0.001 0.000 0.206 1826 Q C 2.166 178.159 176.000 -0.013 0.000 0.963 1826 Q CA 0.638 56.438 55.803 -0.006 0.000 0.894 1826 Q CB 0.032 28.773 28.738 0.005 0.000 0.965 1826 Q HN 0.506 nan 8.270 nan 0.000 0.475 1827 M N -1.398 118.186 119.600 -0.027 0.000 2.308 1827 M HA 0.169 4.650 4.480 0.001 0.000 0.269 1827 M C -0.196 176.088 176.300 -0.026 0.000 1.040 1827 M CA -0.201 55.080 55.300 -0.032 0.000 1.024 1827 M CB 1.272 33.838 32.600 -0.057 0.000 1.465 1827 M HN 0.199 nan 8.290 nan 0.000 0.517 1828 C N -2.171 117.114 119.300 -0.025 0.000 3.306 1828 C HA 0.475 4.936 4.460 0.001 0.000 0.335 1828 C C -0.611 174.358 174.990 -0.034 0.000 1.382 1828 C CA -0.972 58.044 59.018 -0.004 0.000 1.254 1828 C CB 1.556 29.329 27.740 0.055 0.000 1.555 1828 C HN 0.169 nan 8.230 nan 0.000 0.463 1829 E N 1.112 121.280 120.200 -0.054 0.000 2.698 1829 E HA 0.536 4.886 4.350 0.001 0.000 0.242 1829 E C 0.079 176.583 176.600 -0.159 0.000 1.243 1829 E CA 0.278 56.623 56.400 -0.090 0.000 1.483 1829 E CB 0.894 30.546 29.700 -0.080 0.000 1.495 1829 E HN 0.896 nan 8.360 nan 0.000 0.440 1830 A N 2.052 124.771 122.820 -0.168 0.000 2.401 1830 A HA 0.679 5.000 4.320 0.001 0.000 0.310 1830 A C -2.533 174.951 177.584 -0.168 0.000 1.075 1830 A CA -1.557 50.332 52.037 -0.246 0.000 0.746 1830 A CB 1.160 19.926 19.000 -0.389 0.000 1.277 1830 A HN 0.002 nan 8.150 nan 0.000 0.425 1831 P HA 0.274 nan 4.420 nan 0.000 0.271 1831 P C -0.735 176.474 177.300 -0.153 0.000 1.216 1831 P CA 0.106 63.111 63.100 -0.157 0.000 0.771 1831 P CB 0.893 32.478 31.700 -0.192 0.000 0.864 1832 V N 4.576 124.427 119.914 -0.105 0.000 2.347 1832 V HA 0.268 4.389 4.120 0.001 0.000 0.280 1832 V C 0.698 176.755 176.094 -0.062 0.000 1.021 1832 V CA -0.547 61.714 62.300 -0.066 0.000 0.847 1832 V CB 1.436 33.239 31.823 -0.033 0.000 0.990 1832 V HN 0.485 nan 8.190 nan 0.000 0.444 1833 V N 1.926 121.800 119.914 -0.066 0.000 2.919 1833 V HA 0.751 4.871 4.120 0.001 0.000 0.316 1833 V C 0.083 176.223 176.094 0.075 0.000 1.077 1833 V CA -0.563 61.725 62.300 -0.019 0.000 0.977 1833 V CB 1.872 33.603 31.823 -0.154 0.000 1.039 1833 V HN 0.714 nan 8.190 nan 0.000 0.441 1834 T N 1.166 115.803 114.554 0.138 0.000 2.882 1834 T HA 0.251 4.602 4.350 0.001 0.000 0.287 1834 T C 1.273 176.075 174.700 0.170 0.000 1.014 1834 T CA 0.286 62.473 62.100 0.145 0.000 1.049 1834 T CB 0.796 69.762 68.868 0.163 0.000 1.001 1834 T HN 1.069 nan 8.240 nan 0.000 0.525 1835 R N 1.715 122.326 120.500 0.184 0.000 2.241 1835 R HA -0.091 4.249 4.340 0.001 0.000 0.224 1835 R C 1.192 177.535 176.300 0.071 0.000 1.101 1835 R CA 1.541 57.758 56.100 0.196 0.000 0.995 1835 R CB -0.189 30.316 30.300 0.343 0.000 0.870 1835 R HN 0.555 nan 8.270 nan 0.000 0.463 1836 E N 0.382 120.628 120.200 0.077 0.000 2.209 1836 E HA -0.186 4.165 4.350 0.001 0.000 0.196 1836 E C 1.154 177.591 176.600 -0.272 0.000 0.993 1836 E CA 1.278 57.698 56.400 0.034 0.000 0.819 1836 E CB -0.448 29.392 29.700 0.234 0.000 0.745 1836 E HN 0.559 nan 8.360 nan 0.000 0.477 1837 W N 0.263 121.138 121.300 -0.707 0.000 2.354 1837 W HA -0.213 4.448 4.660 0.001 0.000 0.315 1837 W C 1.867 178.148 176.519 -0.395 0.000 1.206 1837 W CA 1.510 58.224 57.345 -1.051 0.000 1.290 1837 W CB -0.535 28.495 29.460 -0.717 0.000 1.152 1837 W HN -0.111 nan 8.180 nan 0.000 0.489 1838 V N 1.464 121.191 119.914 -0.312 0.000 2.255 1838 V HA -0.349 3.772 4.120 0.001 0.000 0.247 1838 V C 2.461 178.356 176.094 -0.332 0.000 1.051 1838 V CA 2.169 64.241 62.300 -0.380 0.000 1.018 1838 V CB -1.197 30.522 31.823 -0.173 0.000 0.641 1838 V HN 0.268 nan 8.190 nan 0.000 0.445 1839 L N -0.189 120.862 121.223 -0.285 0.000 1.989 1839 L HA -0.214 4.127 4.340 0.001 0.000 0.211 1839 L C 2.448 179.305 176.870 -0.021 0.000 1.071 1839 L CA 1.894 56.569 54.840 -0.276 0.000 0.749 1839 L CB -0.909 41.023 42.059 -0.212 0.000 0.890 1839 L HN 0.353 nan 8.230 nan 0.000 0.431 1840 D N -0.243 120.130 120.400 -0.046 0.000 2.097 1840 D HA -0.144 4.497 4.640 0.001 0.000 0.195 1840 D C 2.391 178.646 176.300 -0.075 0.000 0.989 1840 D CA 1.442 55.457 54.000 0.025 0.000 0.827 1840 D CB -0.246 40.610 40.800 0.093 0.000 0.966 1840 D HN 0.128 nan 8.370 nan 0.000 0.456 1841 S N -0.013 115.520 115.700 -0.277 0.000 2.374 1841 S HA -0.130 4.341 4.470 0.001 0.000 0.227 1841 S C 2.287 176.678 174.600 -0.348 0.000 1.037 1841 S CA 0.776 58.747 58.200 -0.381 0.000 1.024 1841 S CB -0.313 62.502 63.200 -0.643 0.000 0.861 1841 S HN 0.091 nan 8.310 nan 0.000 0.456 1842 V N 1.802 121.564 119.914 -0.254 0.000 2.323 1842 V HA -0.133 3.988 4.120 0.001 0.000 0.244 1842 V C 2.663 178.765 176.094 0.013 0.000 1.041 1842 V CA 1.492 63.711 62.300 -0.135 0.000 1.025 1842 V CB -1.288 30.492 31.823 -0.072 0.000 0.656 1842 V HN 0.529 nan 8.190 nan 0.000 0.451 1843 A N -0.032 122.866 122.820 0.130 0.000 1.884 1843 A HA -0.237 4.084 4.320 0.001 0.000 0.219 1843 A C 2.097 179.715 177.584 0.058 0.000 1.197 1843 A CA 2.189 54.304 52.037 0.131 0.000 0.637 1843 A CB -0.685 18.490 19.000 0.292 0.000 0.827 1843 A HN 0.515 nan 8.150 nan 0.000 0.450 1844 L N -3.104 118.148 121.223 0.047 0.000 2.599 1844 L HA 0.063 4.403 4.340 0.001 0.000 0.230 1844 L C 0.680 177.567 176.870 0.028 0.000 1.141 1844 L CA -0.050 54.809 54.840 0.033 0.000 0.877 1844 L CB -0.234 41.835 42.059 0.016 0.000 1.009 1844 L HN 0.496 nan 8.230 nan 0.000 0.447 1845 Y N 1.014 121.216 120.300 -0.165 0.000 3.152 1845 Y HA -0.340 4.210 4.550 0.001 0.000 0.212 1845 Y C 0.386 176.169 175.900 -0.195 0.000 1.198 1845 Y CA 0.984 58.954 58.100 -0.216 0.000 1.220 1845 Y CB -1.369 36.965 38.460 -0.210 0.000 1.326 1845 Y HN 0.460 nan 8.280 nan 0.000 0.562 1846 Q N -0.277 119.325 119.800 -0.331 0.000 2.268 1846 Q HA 0.588 4.928 4.340 0.001 0.000 0.266 1846 Q C -0.502 175.348 176.000 -0.251 0.000 1.006 1846 Q CA -0.222 55.424 55.803 -0.262 0.000 0.824 1846 Q CB 0.706 29.381 28.738 -0.106 0.000 1.306 1846 Q HN 0.683 nan 8.270 nan 0.000 0.424 1847 C N 2.688 121.849 119.300 -0.232 0.000 2.648 1847 C HA 0.426 4.886 4.460 0.001 0.000 0.406 1847 C C 0.417 175.459 174.990 0.087 0.000 1.406 1847 C CA 0.438 59.413 59.018 -0.072 0.000 1.610 1847 C CB -0.375 27.396 27.740 0.052 0.000 2.451 1847 C HN 0.946 nan 8.230 nan 0.000 0.608 1848 Q N 3.257 123.154 119.800 0.162 0.000 2.299 1848 Q HA 0.451 4.791 4.340 0.001 0.000 0.246 1848 Q C 0.263 176.582 176.000 0.531 0.000 0.935 1848 Q CA 0.534 56.531 55.803 0.323 0.000 0.887 1848 Q CB 1.000 29.939 28.738 0.335 0.000 1.223 1848 Q HN 0.886 nan 8.270 nan 0.000 0.439 1849 E N 3.872 124.283 120.200 0.351 0.000 2.265 1849 E HA 0.126 4.476 4.350 0.001 0.000 0.272 1849 E C 0.718 177.487 176.600 0.282 0.000 1.067 1849 E CA -0.021 56.528 56.400 0.249 0.000 0.900 1849 E CB -0.389 29.390 29.700 0.132 0.000 1.017 1849 E HN 0.770 nan 8.360 nan 0.000 0.431 1850 L N 1.812 123.117 121.223 0.138 0.000 2.211 1850 L HA -0.225 4.116 4.340 0.001 0.000 0.216 1850 L C 2.769 179.679 176.870 0.066 0.000 1.092 1850 L CA 2.045 56.868 54.840 -0.028 0.000 0.767 1850 L CB -1.389 40.510 42.059 -0.265 0.000 0.894 1850 L HN 0.805 nan 8.230 nan 0.000 0.437 1851 D N 0.753 121.176 120.400 0.039 0.000 2.192 1851 D HA -0.302 4.339 4.640 0.001 0.000 0.189 1851 D C 2.033 178.306 176.300 -0.044 0.000 1.007 1851 D CA 2.618 56.616 54.000 -0.003 0.000 0.859 1851 D CB -1.101 39.698 40.800 -0.003 0.000 0.936 1851 D HN 0.623 nan 8.370 nan 0.000 0.447 1852 T N -3.885 110.592 114.554 -0.128 0.000 3.113 1852 T HA 0.207 4.557 4.350 0.001 0.000 0.256 1852 T C 1.156 175.623 174.700 -0.389 0.000 1.131 1852 T CA 0.802 62.714 62.100 -0.314 0.000 1.074 1852 T CB -0.232 68.344 68.868 -0.488 0.000 0.944 1852 T HN 0.726 nan 8.240 nan 0.000 0.516 1853 Y N 0.348 120.678 120.300 0.050 0.000 2.453 1853 Y HA 0.486 5.036 4.550 0.001 0.000 0.247 1853 Y C 0.703 176.602 175.900 -0.001 0.000 1.124 1853 Y CA -1.106 57.027 58.100 0.056 0.000 1.243 1853 Y CB 0.171 38.708 38.460 0.129 0.000 1.213 1853 Y HN 0.079 nan 8.280 nan 0.000 0.523 1854 L N 1.956 123.230 121.223 0.086 0.000 2.485 1854 L HA 0.054 4.394 4.340 0.001 0.000 0.275 1854 L C -0.074 176.810 176.870 0.022 0.000 1.207 1854 L CA 0.442 55.292 54.840 0.018 0.000 0.855 1854 L CB 0.537 42.585 42.059 -0.018 0.000 1.114 1854 L HN 0.107 nan 8.230 nan 0.000 0.485 1855 I N 3.289 123.863 120.570 0.007 0.000 2.412 1855 I HA 0.281 4.451 4.170 0.001 0.000 0.296 1855 I C -1.958 174.173 176.117 0.023 0.000 0.987 1855 I CA -2.088 59.217 61.300 0.008 0.000 1.180 1855 I CB 1.811 39.796 38.000 -0.025 0.000 1.340 1855 I HN 0.328 nan 8.210 nan 0.000 0.455 1856 P HA -0.074 nan 4.420 nan 0.000 0.251 1856 P C -0.983 176.390 177.300 0.121 0.000 1.154 1856 P CA 0.297 63.460 63.100 0.105 0.000 0.805 1856 P CB 0.043 31.862 31.700 0.198 0.000 0.759 1857 Q N 3.203 123.042 119.800 0.065 0.000 2.340 1857 Q HA 0.358 4.698 4.340 0.001 0.000 0.259 1857 Q C 0.325 176.353 176.000 0.047 0.000 0.964 1857 Q CA -0.545 55.293 55.803 0.059 0.000 0.900 1857 Q CB 1.342 30.091 28.738 0.019 0.000 1.228 1857 Q HN 0.476 nan 8.270 nan 0.000 0.449 1858 I N 5.344 125.950 120.570 0.060 0.000 2.533 1858 I HA 0.072 4.243 4.170 0.001 0.000 0.284 1858 I C -1.624 174.502 176.117 0.015 0.000 1.109 1858 I CA -1.334 59.982 61.300 0.027 0.000 1.412 1858 I CB 0.525 38.536 38.000 0.019 0.000 1.396 1858 I HN 0.300 nan 8.210 nan 0.000 0.543 1859 P HA 0.000 nan 4.420 nan 0.000 0.216 1859 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1859 P CB 0.000 31.698 31.700 -0.004 0.000 0.726