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 1jnx_1_X DATA FIRST_RESID 1649 DATA SEQUENCE RMSMVVSGLT PEEFMLVYKF ARKHHITLTN LITEETTHVV MKTDAXFVCE DATA SEQUENCE RTLKYFLGIA GGKWVVSYFW VTQSIKERKM LNEHDFEVRG DVVNGRNHQG DATA SEQUENCE PKRARESQDR KIFRGLEICC YGPFTNMPTD 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 0.000 176.382 176.300 0.136 0.000 0.893 1649 R CA 0.000 56.157 56.100 0.095 0.000 0.921 1649 R CB 0.000 30.344 30.300 0.074 0.000 0.687 1650 M N 1.907 121.575 119.600 0.114 0.000 2.114 1650 M HA 0.579 5.059 4.480 0.001 0.000 0.332 1650 M C -0.633 175.738 176.300 0.118 0.000 1.014 1650 M CA -0.785 54.592 55.300 0.129 0.000 0.956 1650 M CB 1.760 34.373 32.600 0.022 0.000 1.551 1650 M HN 0.618 nan 8.290 nan 0.000 0.427 1651 S N 5.151 120.967 115.700 0.194 0.000 2.733 1651 S HA 0.712 5.183 4.470 0.001 0.000 0.294 1651 S C -0.864 173.869 174.600 0.221 0.000 1.149 1651 S CA -0.672 57.629 58.200 0.169 0.000 1.034 1651 S CB 0.872 64.164 63.200 0.152 0.000 1.015 1651 S HN 0.732 nan 8.310 nan 0.000 0.486 1652 M N 3.639 123.353 119.600 0.189 0.000 2.578 1652 M HA 0.656 5.137 4.480 0.001 0.000 0.321 1652 M C -0.652 175.773 176.300 0.208 0.000 1.182 1652 M CA -0.883 54.557 55.300 0.233 0.000 0.965 1652 M CB 1.996 34.738 32.600 0.236 0.000 1.694 1652 M HN 0.380 nan 8.290 nan 0.000 0.461 1653 V N 1.503 121.549 119.914 0.219 0.000 3.155 1653 V HA 0.763 4.883 4.120 0.001 0.000 0.313 1653 V C -1.304 174.918 176.094 0.214 0.000 1.162 1653 V CA -0.658 61.769 62.300 0.212 0.000 1.048 1653 V CB 3.115 35.051 31.823 0.189 0.000 1.092 1653 V HN 0.637 nan 8.190 nan 0.000 0.447 1654 V N 1.377 121.421 119.914 0.217 0.000 2.925 1654 V HA 0.797 4.918 4.120 0.001 0.000 0.311 1654 V C -0.776 175.413 176.094 0.158 0.000 1.104 1654 V CA -0.167 62.252 62.300 0.200 0.000 0.954 1654 V CB 2.464 34.443 31.823 0.260 0.000 1.022 1654 V HN 0.913 nan 8.190 nan 0.000 0.427 1655 S N 2.191 117.958 115.700 0.112 0.000 2.548 1655 S HA 0.652 5.122 4.470 0.001 0.000 0.276 1655 S C 0.382 174.992 174.600 0.017 0.000 1.129 1655 S CA 0.613 58.857 58.200 0.073 0.000 0.931 1655 S CB 1.444 64.692 63.200 0.081 0.000 1.068 1655 S HN 2.382 nan 8.310 nan 0.000 0.480 1656 G N 2.737 111.533 108.800 -0.007 0.000 2.148 1656 G HA2 -0.180 3.780 3.960 0.001 0.000 0.254 1656 G HA3 -0.180 3.780 3.960 0.001 0.000 0.254 1656 G C -0.113 174.726 174.900 -0.102 0.000 0.981 1656 G CA 0.518 45.588 45.100 -0.051 0.000 0.670 1656 G HN 0.785 nan 8.290 nan 0.000 0.528 1657 L N 1.248 122.416 121.223 -0.090 0.000 2.379 1657 L HA 0.587 4.927 4.340 0.001 0.000 0.269 1657 L C 1.439 178.254 176.870 -0.091 0.000 1.084 1657 L CA -0.319 54.425 54.840 -0.161 0.000 0.802 1657 L CB 1.066 43.048 42.059 -0.128 0.000 1.175 1657 L HN 0.346 nan 8.230 nan 0.000 0.448 1658 T N -1.837 112.649 114.554 -0.113 0.000 2.816 1658 T HA 0.226 4.576 4.350 0.001 0.000 0.282 1658 T C -1.946 172.747 174.700 -0.013 0.000 0.993 1658 T CA -1.639 60.424 62.100 -0.061 0.000 0.994 1658 T CB 1.135 69.967 68.868 -0.061 0.000 1.025 1658 T HN 0.342 nan 8.240 nan 0.000 0.529 1659 P HA -0.154 nan 4.420 nan 0.000 0.215 1659 P C 1.669 179.019 177.300 0.083 0.000 1.153 1659 P CA 1.125 64.233 63.100 0.013 0.000 0.853 1659 P CB 0.028 31.709 31.700 -0.033 0.000 0.788 1660 E N 0.718 120.945 120.200 0.046 0.000 2.031 1660 E HA -0.222 4.128 4.350 0.001 0.000 0.193 1660 E C 1.902 178.557 176.600 0.091 0.000 0.994 1660 E CA 1.378 57.816 56.400 0.063 0.000 0.800 1660 E CB -1.236 28.486 29.700 0.037 0.000 0.752 1660 E HN 0.379 nan 8.360 nan 0.000 0.447 1661 E N 0.311 120.533 120.200 0.037 0.000 2.070 1661 E HA -0.177 4.174 4.350 0.001 0.000 0.197 1661 E C 1.902 178.558 176.600 0.093 0.000 1.004 1661 E CA 1.270 57.664 56.400 -0.011 0.000 0.805 1661 E CB -0.390 29.064 29.700 -0.410 0.000 0.744 1661 E HN 0.262 nan 8.360 nan 0.000 0.451 1662 F N 0.780 120.710 119.950 -0.033 0.000 2.171 1662 F HA -0.246 4.281 4.527 0.001 0.000 0.300 1662 F C 2.083 177.948 175.800 0.108 0.000 1.090 1662 F CA 1.060 59.082 58.000 0.036 0.000 1.293 1662 F CB 0.081 39.087 39.000 0.010 0.000 1.013 1662 F HN -0.014 nan 8.300 nan 0.000 0.486 1663 M N 0.124 119.906 119.600 0.304 0.000 2.117 1663 M HA -0.193 4.287 4.480 0.001 0.000 0.262 1663 M C 2.347 178.739 176.300 0.153 0.000 1.065 1663 M CA 1.451 56.890 55.300 0.231 0.000 1.114 1663 M CB -1.494 31.210 32.600 0.173 0.000 1.361 1663 M HN 0.272 nan 8.290 nan 0.000 0.408 1664 L N -0.666 120.631 121.223 0.124 0.000 2.042 1664 L HA -0.202 4.138 4.340 0.001 0.000 0.210 1664 L C 2.470 179.368 176.870 0.047 0.000 1.076 1664 L CA 0.859 55.749 54.840 0.084 0.000 0.749 1664 L CB -0.639 41.477 42.059 0.095 0.000 0.893 1664 L HN 0.089 nan 8.230 nan 0.000 0.432 1665 V N -1.041 118.888 119.914 0.025 0.000 2.343 1665 V HA -0.342 3.778 4.120 0.001 0.000 0.247 1665 V C 2.187 178.251 176.094 -0.049 0.000 1.051 1665 V CA 1.850 64.130 62.300 -0.033 0.000 1.036 1665 V CB -0.715 31.030 31.823 -0.129 0.000 0.654 1665 V HN 0.403 nan 8.190 nan 0.000 0.451 1666 Y N 1.302 121.442 120.300 -0.267 0.000 2.181 1666 Y HA -0.270 4.280 4.550 0.001 0.000 0.288 1666 Y C 2.644 178.499 175.900 -0.075 0.000 1.146 1666 Y CA 2.320 60.305 58.100 -0.192 0.000 1.164 1666 Y CB -0.213 38.179 38.460 -0.113 0.000 0.982 1666 Y HN 0.185 nan 8.280 nan 0.000 0.515 1667 K N -0.673 119.736 120.400 0.016 0.000 2.057 1667 K HA -0.245 4.075 4.320 0.001 0.000 0.207 1667 K C 2.123 178.643 176.600 -0.133 0.000 1.049 1667 K CA 1.732 57.985 56.287 -0.056 0.000 0.931 1667 K CB -0.676 31.836 32.500 0.021 0.000 0.714 1667 K HN 0.378 nan 8.250 nan 0.000 0.440 1668 F N 1.207 121.014 119.950 -0.238 0.000 2.186 1668 F HA -0.047 4.481 4.527 0.001 0.000 0.299 1668 F C 1.900 177.544 175.800 -0.259 0.000 1.090 1668 F CA 1.302 59.153 58.000 -0.248 0.000 1.307 1668 F CB -0.426 38.415 39.000 -0.264 0.000 1.019 1668 F HN 0.087 nan 8.300 nan 0.000 0.489 1669 A N 0.655 123.275 122.820 -0.332 0.000 1.969 1669 A HA -0.050 4.271 4.320 0.001 0.000 0.218 1669 A C 2.414 179.718 177.584 -0.467 0.000 1.169 1669 A CA 1.988 53.776 52.037 -0.416 0.000 0.635 1669 A CB -1.222 17.595 19.000 -0.304 0.000 0.810 1669 A HN 0.438 nan 8.150 nan 0.000 0.445 1670 R N -0.821 119.371 120.500 -0.513 0.000 2.061 1670 R HA -0.034 4.307 4.340 0.001 0.000 0.230 1670 R C 2.577 178.546 176.300 -0.552 0.000 1.140 1670 R CA 2.709 58.532 56.100 -0.462 0.000 0.940 1670 R CB -1.734 28.330 30.300 -0.393 0.000 0.839 1670 R HN 0.737 nan 8.270 nan 0.000 0.429 1671 K N 0.858 120.910 120.400 -0.580 0.000 2.160 1671 K HA -0.197 4.124 4.320 0.001 0.000 0.206 1671 K C 1.939 177.920 176.600 -1.032 0.000 1.047 1671 K CA 1.941 57.779 56.287 -0.750 0.000 0.930 1671 K CB -0.768 31.268 32.500 -0.774 0.000 0.720 1671 K HN 0.860 nan 8.250 nan 0.000 0.450 1672 H N -2.228 116.425 119.070 -0.695 0.000 2.705 1672 H HA 0.123 4.679 4.556 0.001 0.000 0.269 1672 H C -0.171 174.859 175.328 -0.498 0.000 0.998 1672 H CA 0.371 56.037 56.048 -0.637 0.000 1.193 1672 H CB 0.681 30.033 29.762 -0.683 0.000 1.485 1672 H HN 0.730 nan 8.280 nan 0.000 0.521 1673 H N -1.153 117.806 119.070 -0.185 0.000 3.109 1673 H HA -0.127 4.430 4.556 0.001 0.000 0.245 1673 H C 0.445 175.706 175.328 -0.113 0.000 1.187 1673 H CA 0.553 56.521 56.048 -0.133 0.000 1.136 1673 H CB -2.238 27.471 29.762 -0.088 0.000 1.243 1673 H HN 0.314 nan 8.280 nan 0.000 0.328 1674 I N 1.815 122.326 120.570 -0.099 0.000 2.634 1674 I HA 0.008 4.178 4.170 0.001 0.000 0.284 1674 I C 1.120 177.210 176.117 -0.045 0.000 1.124 1674 I CA 0.573 61.821 61.300 -0.086 0.000 1.417 1674 I CB 0.772 38.660 38.000 -0.186 0.000 1.396 1674 I HN -0.001 nan 8.210 nan 0.000 0.571 1675 T N 6.809 121.371 114.554 0.013 0.000 2.869 1675 T HA 0.357 4.707 4.350 0.001 0.000 0.295 1675 T C -0.429 174.311 174.700 0.066 0.000 0.987 1675 T CA -0.213 61.913 62.100 0.044 0.000 1.109 1675 T CB 0.829 69.738 68.868 0.068 0.000 0.932 1675 T HN 0.194 nan 8.240 nan 0.000 0.518 1676 L N 3.639 124.915 121.223 0.088 0.000 2.349 1676 L HA 0.659 4.999 4.340 0.001 0.000 0.278 1676 L C -0.260 176.726 176.870 0.194 0.000 0.996 1676 L CA 0.005 54.923 54.840 0.131 0.000 0.825 1676 L CB 1.770 43.892 42.059 0.104 0.000 1.243 1676 L HN 0.612 nan 8.230 nan 0.000 0.412 1677 T N 2.704 117.379 114.554 0.202 0.000 2.916 1677 T HA 0.429 4.780 4.350 0.001 0.000 0.292 1677 T C 0.699 175.528 174.700 0.215 0.000 1.055 1677 T CA -0.493 61.721 62.100 0.191 0.000 1.009 1677 T CB 1.339 70.299 68.868 0.154 0.000 1.118 1677 T HN 0.655 nan 8.240 nan 0.000 0.497 1678 N N 0.982 119.784 118.700 0.170 0.000 2.290 1678 N HA 0.171 4.911 4.740 0.001 0.000 0.179 1678 N C 0.032 175.622 175.510 0.132 0.000 1.016 1678 N CA 0.667 53.804 53.050 0.145 0.000 0.871 1678 N CB 0.094 38.632 38.487 0.085 0.000 0.987 1678 N HN 0.457 nan 8.380 nan 0.000 0.431 1679 L N 1.101 122.399 121.223 0.124 0.000 2.329 1679 L HA 0.463 4.803 4.340 0.001 0.000 0.279 1679 L C 0.077 177.039 176.870 0.154 0.000 1.014 1679 L CA -0.699 54.216 54.840 0.126 0.000 0.814 1679 L CB 2.589 44.705 42.059 0.095 0.000 1.257 1679 L HN -0.027 nan 8.230 nan 0.000 0.424 1680 I N 2.166 122.848 120.570 0.187 0.000 2.634 1680 I HA 0.228 4.398 4.170 0.001 0.000 0.284 1680 I C 0.367 176.655 176.117 0.286 0.000 1.124 1680 I CA 0.457 61.891 61.300 0.222 0.000 1.417 1680 I CB 1.168 39.297 38.000 0.215 0.000 1.396 1680 I HN 0.858 nan 8.210 nan 0.000 0.571 1681 T N 1.845 116.572 114.554 0.288 0.000 2.618 1681 T HA 0.380 4.730 4.350 0.001 0.000 0.286 1681 T C 0.465 175.394 174.700 0.381 0.000 1.027 1681 T CA -0.642 61.655 62.100 0.329 0.000 1.063 1681 T CB 1.041 70.000 68.868 0.152 0.000 1.440 1681 T HN 0.508 nan 8.240 nan 0.000 0.505 1682 E N 0.504 120.907 120.200 0.337 0.000 2.152 1682 E HA 0.047 4.397 4.350 0.001 0.000 0.192 1682 E C 1.727 178.424 176.600 0.162 0.000 0.983 1682 E CA 0.857 57.425 56.400 0.279 0.000 0.818 1682 E CB -0.388 29.460 29.700 0.247 0.000 0.758 1682 E HN 0.673 nan 8.360 nan 0.000 0.467 1683 E N 0.525 120.809 120.200 0.141 0.000 2.204 1683 E HA -0.017 4.334 4.350 0.001 0.000 0.194 1683 E C 0.153 176.828 176.600 0.126 0.000 0.989 1683 E CA 0.726 57.194 56.400 0.114 0.000 0.824 1683 E CB -0.406 29.352 29.700 0.098 0.000 0.756 1683 E HN 0.052 nan 8.360 nan 0.000 0.477 1684 T N 0.786 115.427 114.554 0.146 0.000 2.822 1684 T HA -0.001 4.349 4.350 0.001 0.000 0.288 1684 T C 1.319 176.103 174.700 0.139 0.000 0.991 1684 T CA 0.933 63.127 62.100 0.156 0.000 1.176 1684 T CB 0.749 69.714 68.868 0.162 0.000 0.951 1684 T HN 0.370 nan 8.240 nan 0.000 0.526 1685 T N 0.558 115.231 114.554 0.198 0.000 3.040 1685 T HA 0.114 4.464 4.350 0.001 0.000 0.252 1685 T C 0.375 175.124 174.700 0.080 0.000 1.064 1685 T CA 0.229 62.432 62.100 0.172 0.000 1.110 1685 T CB 0.044 69.101 68.868 0.316 0.000 0.921 1685 T HN 0.610 nan 8.240 nan 0.000 0.480 1686 H N -0.312 118.842 119.070 0.139 0.000 2.637 1686 H HA 0.726 5.283 4.556 0.001 0.000 0.363 1686 H C -1.347 174.064 175.328 0.138 0.000 1.131 1686 H CA -0.700 55.436 56.048 0.146 0.000 1.183 1686 H CB 2.239 32.102 29.762 0.169 0.000 1.637 1686 H HN 0.025 nan 8.280 nan 0.000 0.531 1687 V N 3.895 123.935 119.914 0.211 0.000 2.409 1687 V HA 0.212 4.332 4.120 0.001 0.000 0.290 1687 V C -0.565 175.653 176.094 0.207 0.000 1.017 1687 V CA -0.773 61.637 62.300 0.183 0.000 0.841 1687 V CB 1.603 33.492 31.823 0.111 0.000 1.003 1687 V HN 0.520 nan 8.190 nan 0.000 0.426 1688 V N 6.418 126.473 119.914 0.235 0.000 2.368 1688 V HA 0.429 4.550 4.120 0.001 0.000 0.266 1688 V C 0.206 176.414 176.094 0.191 0.000 1.045 1688 V CA -0.183 62.268 62.300 0.251 0.000 0.899 1688 V CB 1.116 33.113 31.823 0.291 0.000 1.006 1688 V HN 0.706 nan 8.190 nan 0.000 0.470 1689 M N 4.029 123.740 119.600 0.184 0.000 2.336 1689 M HA 0.459 4.940 4.480 0.001 0.000 0.342 1689 M C -0.220 176.131 176.300 0.085 0.000 1.128 1689 M CA -1.251 54.123 55.300 0.123 0.000 1.016 1689 M CB 1.541 34.222 32.600 0.135 0.000 1.665 1689 M HN 0.441 nan 8.290 nan 0.000 0.445 1690 K N 2.973 123.367 120.400 -0.009 0.000 2.412 1690 K HA 0.187 4.507 4.320 0.001 0.000 0.284 1690 K C -0.293 176.284 176.600 -0.038 0.000 1.046 1690 K CA 0.320 56.560 56.287 -0.079 0.000 0.999 1690 K CB 0.220 32.636 32.500 -0.139 0.000 0.941 1690 K HN 0.839 nan 8.250 nan 0.000 0.474 1691 T N 0.001 114.533 114.554 -0.037 0.000 2.927 1691 T HA 0.333 4.683 4.350 0.001 0.000 0.286 1691 T C 0.333 175.053 174.700 0.033 0.000 1.040 1691 T CA -0.408 61.703 62.100 0.019 0.000 1.010 1691 T CB 1.185 70.112 68.868 0.098 0.000 1.177 1691 T HN 0.572 nan 8.240 nan 0.000 0.546 1692 D N -0.602 119.835 120.400 0.063 0.000 2.379 1692 D HA 0.452 5.092 4.640 0.001 0.000 0.208 1692 D C 0.766 177.122 176.300 0.093 0.000 1.065 1692 D CA 0.316 54.361 54.000 0.075 0.000 0.848 1692 D CB -0.257 40.567 40.800 0.039 0.000 0.949 1692 D HN 1.216 nan 8.370 nan 0.000 0.509 1696 V N 1.783 121.803 119.914 0.176 0.000 2.394 1696 V HA 0.617 4.737 4.120 0.001 0.000 0.282 1696 V C 0.462 176.569 176.094 0.021 0.000 1.031 1696 V CA -0.960 61.393 62.300 0.088 0.000 0.881 1696 V CB 1.249 33.107 31.823 0.057 0.000 0.982 1696 V HN 0.567 nan 8.190 nan 0.000 0.451 1697 C N 2.721 121.983 119.300 -0.064 0.000 2.822 1697 C HA 0.740 5.201 4.460 0.001 0.000 0.341 1697 C C -0.041 174.803 174.990 -0.243 0.000 1.301 1697 C CA -1.033 57.902 59.018 -0.138 0.000 1.706 1697 C CB 1.409 29.051 27.740 -0.163 0.000 2.178 1697 C HN 0.743 nan 8.230 nan 0.000 0.481 1698 E N 0.354 120.419 120.200 -0.224 0.000 2.392 1698 E HA 0.178 4.529 4.350 0.001 0.000 0.259 1698 E C -0.397 175.919 176.600 -0.473 0.000 1.108 1698 E CA 0.029 56.282 56.400 -0.246 0.000 0.916 1698 E CB 0.530 30.145 29.700 -0.141 0.000 0.989 1698 E HN 0.531 nan 8.360 nan 0.000 0.432 1699 R N 1.586 121.838 120.500 -0.413 0.000 2.325 1699 R HA 0.106 4.446 4.340 0.001 0.000 0.323 1699 R C -0.064 176.093 176.300 -0.238 0.000 1.177 1699 R CA 0.080 55.875 56.100 -0.508 0.000 1.018 1699 R CB -0.044 30.136 30.300 -0.199 0.000 1.070 1699 R HN 0.518 nan 8.270 nan 0.000 0.495 1700 T N -0.383 114.057 114.554 -0.189 0.000 2.949 1700 T HA 0.167 4.517 4.350 0.001 0.000 0.287 1700 T C 0.987 175.773 174.700 0.142 0.000 1.034 1700 T CA -1.037 61.078 62.100 0.024 0.000 1.018 1700 T CB 1.156 70.046 68.868 0.037 0.000 1.135 1700 T HN 0.287 nan 8.240 nan 0.000 0.532 1701 L N 0.950 122.324 121.223 0.252 0.000 2.012 1701 L HA 0.067 4.407 4.340 0.001 0.000 0.210 1701 L C 2.490 179.508 176.870 0.246 0.000 1.073 1701 L CA 1.909 56.953 54.840 0.339 0.000 0.748 1701 L CB -1.176 41.023 42.059 0.233 0.000 0.891 1701 L HN 0.808 nan 8.230 nan 0.000 0.431 1702 K N -1.864 118.638 120.400 0.170 0.000 2.103 1702 K HA -0.260 4.060 4.320 0.001 0.000 0.207 1702 K C 2.116 178.779 176.600 0.104 0.000 1.048 1702 K CA 1.920 58.288 56.287 0.135 0.000 0.930 1702 K CB -0.505 32.073 32.500 0.130 0.000 0.716 1702 K HN 0.412 nan 8.250 nan 0.000 0.444 1703 Y N 0.358 120.616 120.300 -0.070 0.000 2.128 1703 Y HA -0.258 4.292 4.550 0.001 0.000 0.284 1703 Y C 1.668 177.450 175.900 -0.197 0.000 1.154 1703 Y CA 1.652 59.645 58.100 -0.178 0.000 1.149 1703 Y CB -0.368 37.905 38.460 -0.313 0.000 0.976 1703 Y HN -0.027 nan 8.280 nan 0.000 0.505 1704 F N -0.360 119.590 119.950 0.000 0.000 2.146 1704 F HA -0.189 4.338 4.527 0.001 0.000 0.298 1704 F C 2.150 177.833 175.800 -0.195 0.000 1.096 1704 F CA 1.089 59.008 58.000 -0.134 0.000 1.275 1704 F CB -0.457 38.522 39.000 -0.034 0.000 1.008 1704 F HN -0.015 nan 8.300 nan 0.000 0.480 1705 L N -0.458 120.798 121.223 0.054 0.000 2.376 1705 L HA -0.061 4.279 4.340 0.001 0.000 0.219 1705 L C 2.521 179.263 176.870 -0.212 0.000 1.133 1705 L CA 0.826 55.571 54.840 -0.159 0.000 0.816 1705 L CB -1.059 40.917 42.059 -0.139 0.000 0.933 1705 L HN 0.235 nan 8.230 nan 0.000 0.449 1706 G N 0.359 109.064 108.800 -0.158 0.000 2.439 1706 G HA2 -0.118 3.843 3.960 0.001 0.000 0.212 1706 G HA3 -0.118 3.843 3.960 0.001 0.000 0.212 1706 G C 1.547 176.278 174.900 -0.281 0.000 1.199 1706 G CA 0.213 45.201 45.100 -0.188 0.000 0.807 1706 G HN 0.187 nan 8.290 nan 0.000 0.537 1707 I N 1.747 122.108 120.570 -0.349 0.000 2.163 1707 I HA -0.216 3.955 4.170 0.001 0.000 0.243 1707 I C 3.269 179.184 176.117 -0.337 0.000 1.085 1707 I CA 1.163 62.229 61.300 -0.390 0.000 1.347 1707 I CB -0.169 37.583 38.000 -0.414 0.000 1.044 1707 I HN 0.228 nan 8.210 nan 0.000 0.408 1708 A N 0.445 123.125 122.820 -0.232 0.000 2.024 1708 A HA -0.130 4.190 4.320 0.001 0.000 0.220 1708 A C 2.196 179.624 177.584 -0.261 0.000 1.164 1708 A CA 1.878 53.799 52.037 -0.194 0.000 0.643 1708 A CB -1.111 17.771 19.000 -0.198 0.000 0.806 1708 A HN 0.517 nan 8.150 nan 0.000 0.451 1709 G N -1.793 106.828 108.800 -0.299 0.000 3.189 1709 G HA2 0.398 4.358 3.960 0.001 0.000 0.225 1709 G HA3 0.398 4.358 3.960 0.001 0.000 0.225 1709 G C 0.961 175.696 174.900 -0.275 0.000 1.159 1709 G CA 0.481 45.422 45.100 -0.266 0.000 0.763 1709 G HN 1.510 nan 8.290 nan 0.000 0.549 1710 G N 0.266 108.842 108.800 -0.372 0.000 2.350 1710 G HA2 -0.276 3.684 3.960 0.001 0.000 0.298 1710 G HA3 -0.276 3.684 3.960 0.001 0.000 0.298 1710 G C 0.246 174.890 174.900 -0.427 0.000 1.037 1710 G CA 0.771 45.603 45.100 -0.446 0.000 1.074 1710 G HN 0.623 nan 8.290 nan 0.000 0.511 1711 K N -1.611 118.546 120.400 -0.405 0.000 2.416 1711 K HA 0.578 4.898 4.320 0.001 0.000 0.244 1711 K C -0.150 176.145 176.600 -0.508 0.000 1.044 1711 K CA -1.056 55.006 56.287 -0.376 0.000 0.972 1711 K CB 0.857 33.230 32.500 -0.211 0.000 1.286 1711 K HN 0.225 nan 8.250 nan 0.000 0.500 1712 W N 1.523 122.590 121.300 -0.388 0.000 2.433 1712 W HA 0.257 4.917 4.660 0.000 0.000 0.331 1712 W C -0.871 175.475 176.519 -0.288 0.000 1.110 1712 W CA -0.641 56.438 57.345 -0.443 0.000 1.450 1712 W CB 0.764 29.759 29.460 -0.776 0.000 1.348 1712 W HN 0.018 nan 8.180 nan 0.000 0.415 1713 V N 6.189 126.102 119.914 -0.001 0.000 2.334 1713 V HA 0.312 4.432 4.120 0.001 0.000 0.267 1713 V C 0.031 176.211 176.094 0.144 0.000 1.040 1713 V CA -0.710 61.619 62.300 0.047 0.000 0.866 1713 V CB 0.392 32.189 31.823 -0.042 0.000 1.019 1713 V HN 0.174 nan 8.190 nan 0.000 0.468 1714 V N 3.502 123.518 119.914 0.170 0.000 2.823 1714 V HA 0.484 4.605 4.120 0.001 0.000 0.312 1714 V C 0.340 176.607 176.094 0.288 0.000 1.072 1714 V CA -0.539 61.880 62.300 0.199 0.000 0.937 1714 V CB 2.408 34.238 31.823 0.013 0.000 1.013 1714 V HN 0.836 nan 8.190 nan 0.000 0.430 1715 S N 2.070 118.024 115.700 0.424 0.000 2.579 1715 S HA 0.089 4.559 4.470 0.001 0.000 0.275 1715 S C 0.891 175.669 174.600 0.297 0.000 1.345 1715 S CA 0.093 58.538 58.200 0.410 0.000 1.031 1715 S CB 0.191 63.780 63.200 0.649 0.000 0.892 1715 S HN 0.769 nan 8.310 nan 0.000 0.529 1716 Y N 3.841 124.119 120.300 -0.037 0.000 2.465 1716 Y HA -0.137 4.413 4.550 0.000 0.000 0.289 1716 Y C 1.126 176.884 175.900 -0.237 0.000 1.150 1716 Y CA 1.458 59.455 58.100 -0.172 0.000 1.293 1716 Y CB -0.297 37.992 38.460 -0.285 0.000 0.977 1716 Y HN 0.796 nan 8.280 nan 0.000 0.556 1717 F N -1.646 118.267 119.950 -0.061 0.000 2.293 1717 F HA -0.194 4.334 4.527 0.001 0.000 0.300 1717 F C 2.054 177.553 175.800 -0.502 0.000 1.086 1717 F CA 0.754 58.641 58.000 -0.187 0.000 1.375 1717 F CB -0.529 38.517 39.000 0.076 0.000 1.045 1717 F HN 0.284 nan 8.300 nan 0.000 0.516 1718 W N 1.011 121.927 121.300 -0.639 0.000 2.333 1718 W HA -0.231 4.429 4.660 0.000 0.000 0.316 1718 W C 2.081 178.040 176.519 -0.933 0.000 1.215 1718 W CA 1.887 58.535 57.345 -1.161 0.000 1.278 1718 W CB -0.934 28.210 29.460 -0.527 0.000 1.154 1718 W HN -0.203 nan 8.180 nan 0.000 0.486 1719 V N 1.215 120.596 119.914 -0.889 0.000 2.223 1719 V HA -0.387 3.733 4.120 0.001 0.000 0.244 1719 V C 2.644 178.150 176.094 -0.980 0.000 1.045 1719 V CA 3.395 64.862 62.300 -1.389 0.000 1.000 1719 V CB -1.824 29.406 31.823 -0.989 0.000 0.635 1719 V HN 0.423 nan 8.190 nan 0.000 0.445 1720 T N -1.692 112.381 114.554 -0.802 0.000 2.652 1720 T HA -0.351 3.999 4.350 0.001 0.000 0.267 1720 T C 1.851 176.346 174.700 -0.340 0.000 1.039 1720 T CA 1.968 63.760 62.100 -0.515 0.000 1.153 1720 T CB -0.509 68.089 68.868 -0.450 0.000 0.863 1720 T HN 0.321 nan 8.240 nan 0.000 0.428 1721 Q N 1.138 120.754 119.800 -0.305 0.000 2.096 1721 Q HA -0.014 4.327 4.340 0.001 0.000 0.204 1721 Q C 2.647 178.521 176.000 -0.211 0.000 0.982 1721 Q CA 1.775 57.473 55.803 -0.175 0.000 0.850 1721 Q CB -0.882 27.818 28.738 -0.064 0.000 0.901 1721 Q HN 0.621 nan 8.270 nan 0.000 0.422 1722 S N -0.376 115.088 115.700 -0.392 0.000 2.368 1722 S HA -0.102 4.368 4.470 0.001 0.000 0.225 1722 S C 1.802 176.330 174.600 -0.120 0.000 1.030 1722 S CA 1.190 59.224 58.200 -0.276 0.000 0.999 1722 S CB -0.276 62.658 63.200 -0.444 0.000 0.844 1722 S HN 0.388 nan 8.310 nan 0.000 0.459 1723 I N 1.177 121.642 120.570 -0.175 0.000 2.286 1723 I HA -0.180 3.990 4.170 0.001 0.000 0.248 1723 I C 2.474 178.552 176.117 -0.065 0.000 1.115 1723 I CA 1.138 62.390 61.300 -0.079 0.000 1.392 1723 I CB -0.209 37.718 38.000 -0.122 0.000 1.065 1723 I HN 0.231 nan 8.210 nan 0.000 0.418 1724 K N 0.995 121.344 120.400 -0.084 0.000 2.283 1724 K HA -0.136 4.185 4.320 0.001 0.000 0.202 1724 K C 1.325 177.909 176.600 -0.027 0.000 1.048 1724 K CA 1.261 57.519 56.287 -0.050 0.000 0.948 1724 K CB 0.174 32.646 32.500 -0.046 0.000 0.742 1724 K HN 0.369 nan 8.250 nan 0.000 0.458 1725 E N -1.204 118.981 120.200 -0.025 0.000 2.526 1725 E HA 0.064 4.414 4.350 0.001 0.000 0.208 1725 E C 0.214 176.816 176.600 0.004 0.000 0.997 1725 E CA 0.446 56.844 56.400 -0.003 0.000 0.961 1725 E CB 0.921 30.628 29.700 0.012 0.000 1.030 1725 E HN 0.354 nan 8.360 nan 0.000 0.483 1726 R N 0.771 121.272 120.500 0.001 0.000 3.963 1726 R HA -0.166 4.175 4.340 0.001 0.000 0.394 1726 R C 0.118 176.449 176.300 0.051 0.000 1.131 1726 R CA 1.670 57.776 56.100 0.009 0.000 1.059 1726 R CB -2.614 27.682 30.300 -0.006 0.000 1.614 1726 R HN 0.000 nan 8.270 nan 0.000 0.546 1727 K N -1.316 119.127 120.400 0.072 0.000 2.597 1727 K HA 0.476 4.796 4.320 0.001 0.000 0.282 1727 K C -0.370 176.232 176.600 0.003 0.000 0.975 1727 K CA -0.845 55.502 56.287 0.100 0.000 0.867 1727 K CB 1.237 33.773 32.500 0.060 0.000 1.465 1727 K HN 0.284 nan 8.250 nan 0.000 0.417 1728 M N 3.158 122.646 119.600 -0.186 0.000 2.513 1728 M HA 0.048 4.529 4.480 0.001 0.000 0.341 1728 M C 0.160 176.457 176.300 -0.004 0.000 1.689 1728 M CA 0.343 55.493 55.300 -0.250 0.000 1.202 1728 M CB -0.315 32.007 32.600 -0.464 0.000 1.996 1728 M HN 0.327 nan 8.290 nan 0.000 0.458 1729 L N 3.835 125.104 121.223 0.077 0.000 2.482 1729 L HA 0.201 4.541 4.340 0.001 0.000 0.242 1729 L C 0.765 177.887 176.870 0.420 0.000 1.210 1729 L CA -0.892 54.105 54.840 0.261 0.000 0.819 1729 L CB 0.216 42.488 42.059 0.355 0.000 1.203 1729 L HN 0.642 nan 8.230 nan 0.000 0.495 1730 N N 0.031 118.940 118.700 0.348 0.000 2.488 1730 N HA 0.041 4.781 4.740 0.001 0.000 0.274 1730 N C 0.074 175.621 175.510 0.060 0.000 1.111 1730 N CA -0.376 52.785 53.050 0.185 0.000 0.974 1730 N CB 1.284 39.836 38.487 0.109 0.000 1.089 1730 N HN 0.482 nan 8.380 nan 0.000 0.465 1731 E N 1.179 121.100 120.200 -0.465 0.000 2.085 1731 E HA -0.211 4.139 4.350 0.001 0.000 0.194 1731 E C 1.051 177.220 176.600 -0.720 0.000 0.994 1731 E CA 1.516 57.250 56.400 -1.110 0.000 0.801 1731 E CB -0.356 27.906 29.700 -2.398 0.000 0.743 1731 E HN 0.672 nan 8.360 nan 0.000 0.453 1732 H N -0.419 118.311 119.070 -0.567 0.000 2.292 1732 H HA -0.197 4.359 4.556 0.001 0.000 0.292 1732 H C 2.168 177.415 175.328 -0.136 0.000 1.100 1732 H CA 2.279 58.274 56.048 -0.089 0.000 1.238 1732 H CB -0.706 29.052 29.762 -0.007 0.000 1.355 1732 H HN 0.499 nan 8.280 nan 0.000 0.484 1733 D N -0.448 119.911 120.400 -0.069 0.000 2.309 1733 D HA -0.081 4.559 4.640 0.001 0.000 0.212 1733 D C 1.048 176.891 176.300 -0.761 0.000 0.968 1733 D CA 1.036 54.797 54.000 -0.398 0.000 0.882 1733 D CB -0.536 39.982 40.800 -0.469 0.000 0.918 1733 D HN 0.418 nan 8.370 nan 0.000 0.503 1734 F N -0.251 119.618 119.950 -0.135 0.000 2.724 1734 F HA 0.414 4.941 4.527 0.001 0.000 0.310 1734 F C 1.418 177.164 175.800 -0.090 0.000 1.107 1734 F CA -0.155 57.816 58.000 -0.049 0.000 1.218 1734 F CB 0.246 39.412 39.000 0.277 0.000 1.042 1734 F HN 0.182 nan 8.300 nan 0.000 0.540 1735 E N 1.661 121.827 120.200 -0.056 0.000 2.415 1735 E HA 0.346 4.697 4.350 0.001 0.000 0.263 1735 E C 0.378 177.011 176.600 0.055 0.000 0.995 1735 E CA 0.102 56.545 56.400 0.071 0.000 0.915 1735 E CB 0.340 30.108 29.700 0.114 0.000 0.951 1735 E HN 0.220 nan 8.360 nan 0.000 0.449 1736 V N 1.288 121.321 119.914 0.198 0.000 3.287 1736 V HA 0.589 4.709 4.120 0.001 0.000 0.306 1736 V C 1.173 177.357 176.094 0.150 0.000 1.103 1736 V CA 1.325 63.778 62.300 0.255 0.000 1.159 1736 V CB 1.133 33.127 31.823 0.285 0.000 1.036 1736 V HN 1.329 nan 8.190 nan 0.000 0.487 1737 R N 2.369 122.974 120.500 0.174 0.000 2.549 1737 R HA 0.680 5.020 4.340 0.001 0.000 0.399 1737 R C 0.586 176.959 176.300 0.122 0.000 0.964 1737 R CA 0.921 57.088 56.100 0.112 0.000 1.173 1737 R CB 0.036 30.383 30.300 0.079 0.000 1.535 1737 R HN 2.463 nan 8.270 nan 0.000 0.551 1738 G N -0.421 108.470 108.800 0.153 0.000 2.359 1738 G HA2 0.365 4.325 3.960 0.001 0.000 0.293 1738 G HA3 0.365 4.325 3.960 0.001 0.000 0.293 1738 G C -0.814 174.096 174.900 0.017 0.000 1.300 1738 G CA 0.843 46.010 45.100 0.112 0.000 0.888 1738 G HN 0.617 nan 8.290 nan 0.000 0.541 1739 D N -3.930 116.459 120.400 -0.019 0.000 2.300 1739 D HA 0.330 4.971 4.640 0.001 0.000 0.166 1739 D C 0.707 176.978 176.300 -0.049 0.000 1.455 1739 D CA 1.116 55.050 54.000 -0.110 0.000 1.341 1739 D CB 0.882 41.522 40.800 -0.268 0.000 2.309 1739 D HN 1.358 nan 8.370 nan 0.000 0.293 1740 V N -0.248 119.660 119.914 -0.010 0.000 3.668 1740 V HA 0.085 4.205 4.120 0.001 0.000 0.261 1740 V C 0.707 176.835 176.094 0.056 0.000 1.790 1740 V CA 0.485 62.796 62.300 0.019 0.000 1.119 1740 V CB 1.168 32.996 31.823 0.009 0.000 0.967 1740 V HN 0.217 nan 8.190 nan 0.000 0.344 1741 V N 2.537 122.497 119.914 0.077 0.000 3.406 1741 V HA 0.291 4.411 4.120 0.001 0.000 0.263 1741 V C 0.253 176.401 176.094 0.090 0.000 1.172 1741 V CA 1.292 63.657 62.300 0.108 0.000 1.140 1741 V CB -0.533 31.380 31.823 0.149 0.000 0.784 1741 V HN 0.832 nan 8.190 nan 0.000 0.467 1742 N N -0.246 118.498 118.700 0.073 0.000 2.635 1742 N HA 0.300 5.041 4.740 0.001 0.000 0.260 1742 N C -0.452 175.091 175.510 0.054 0.000 1.078 1742 N CA 0.036 53.125 53.050 0.065 0.000 1.012 1742 N CB 0.966 39.498 38.487 0.076 0.000 1.677 1742 N HN 0.025 nan 8.380 nan 0.000 0.514 1743 G N -0.259 108.570 108.800 0.048 0.000 2.562 1743 G HA2 0.488 4.448 3.960 0.001 0.000 0.275 1743 G HA3 0.488 4.448 3.960 0.001 0.000 0.275 1743 G C 1.205 176.139 174.900 0.056 0.000 1.196 1743 G CA 0.316 45.443 45.100 0.045 0.000 0.908 1743 G HN 0.934 nan 8.290 nan 0.000 0.524 1744 R N -0.367 120.171 120.500 0.064 0.000 2.402 1744 R HA -0.387 3.953 4.340 0.001 0.000 0.201 1744 R C 2.646 178.990 176.300 0.073 0.000 1.053 1744 R CA 4.140 60.291 56.100 0.085 0.000 0.698 1744 R CB -2.106 28.248 30.300 0.091 0.000 0.892 1744 R HN 1.970 nan 8.270 nan 0.000 0.355 1745 N N -0.838 117.895 118.700 0.054 0.000 1.868 1745 N HA -0.162 4.578 4.740 0.001 0.000 0.153 1745 N C 2.081 177.612 175.510 0.036 0.000 0.785 1745 N CA 4.300 57.373 53.050 0.037 0.000 0.853 1745 N CB -1.934 36.570 38.487 0.028 0.000 0.906 1745 N HN 2.566 nan 8.380 nan 0.000 1.089 1746 H N -2.285 116.806 119.070 0.035 0.000 2.972 1746 H HA 0.365 4.921 4.556 0.001 0.000 0.245 1746 H C 1.274 176.619 175.328 0.029 0.000 0.753 1746 H CA 1.681 57.749 56.048 0.034 0.000 1.475 1746 H CB -1.712 28.079 29.762 0.047 0.000 1.257 1746 H HN 1.670 nan 8.280 nan 0.000 0.497 1747 Q N 4.022 123.826 119.800 0.007 0.000 2.735 1747 Q HA 0.523 4.864 4.340 0.001 0.000 0.380 1747 Q C 2.256 178.233 176.000 -0.039 0.000 1.060 1747 Q CA 0.880 56.673 55.803 -0.017 0.000 1.025 1747 Q CB -0.323 28.393 28.738 -0.036 0.000 1.350 1747 Q HN 1.625 nan 8.270 nan 0.000 0.424 1748 G N 1.527 110.318 108.800 -0.016 0.000 2.586 1748 G HA2 -0.234 3.727 3.960 0.001 0.000 0.218 1748 G HA3 -0.234 3.727 3.960 0.001 0.000 0.218 1748 G C -0.573 174.243 174.900 -0.140 0.000 1.216 1748 G CA 1.361 46.438 45.100 -0.038 0.000 0.786 1748 G HN 0.614 nan 8.290 nan 0.000 0.583 1749 P HA -0.048 nan 4.420 nan 0.000 0.217 1749 P C 2.061 179.154 177.300 -0.346 0.000 1.148 1749 P CA 2.848 65.775 63.100 -0.289 0.000 0.834 1749 P CB -0.153 31.420 31.700 -0.211 0.000 0.783 1750 K N 0.010 120.257 120.400 -0.255 0.000 2.005 1750 K HA -0.038 4.282 4.320 0.001 0.000 0.206 1750 K C 2.445 178.899 176.600 -0.245 0.000 1.044 1750 K CA 2.037 58.166 56.287 -0.263 0.000 0.942 1750 K CB -2.013 30.390 32.500 -0.161 0.000 0.727 1750 K HN 0.111 nan 8.250 nan 0.000 0.439 1751 R N 0.692 121.099 120.500 -0.155 0.000 2.140 1751 R HA 0.014 4.355 4.340 0.001 0.000 0.250 1751 R C 2.803 178.956 176.300 -0.244 0.000 1.150 1751 R CA 2.540 58.577 56.100 -0.104 0.000 0.966 1751 R CB -1.730 28.586 30.300 0.027 0.000 0.869 1751 R HN 0.923 nan 8.270 nan 0.000 0.445 1752 A N 1.919 124.443 122.820 -0.492 0.000 1.851 1752 A HA -0.225 4.096 4.320 0.001 0.000 0.216 1752 A C 2.439 179.586 177.584 -0.729 0.000 1.195 1752 A CA 2.113 53.502 52.037 -1.080 0.000 0.622 1752 A CB -0.503 17.898 19.000 -0.999 0.000 0.831 1752 A HN 0.762 nan 8.150 nan 0.000 0.444 1753 R N -0.855 119.298 120.500 -0.580 0.000 2.159 1753 R HA -0.038 4.303 4.340 0.001 0.000 0.237 1753 R C 1.861 177.904 176.300 -0.428 0.000 1.131 1753 R CA 1.829 57.588 56.100 -0.569 0.000 0.982 1753 R CB -0.710 29.137 30.300 -0.755 0.000 0.868 1753 R HN 0.554 nan 8.270 nan 0.000 0.453 1754 E N 1.787 121.783 120.200 -0.340 0.000 2.099 1754 E HA 0.110 4.460 4.350 0.001 0.000 0.191 1754 E C 0.907 177.405 176.600 -0.169 0.000 0.962 1754 E CA 0.533 56.802 56.400 -0.219 0.000 0.826 1754 E CB -0.095 29.512 29.700 -0.155 0.000 0.788 1754 E HN 0.416 nan 8.360 nan 0.000 0.461 1755 S N -0.487 115.118 115.700 -0.160 0.000 2.572 1755 S HA 0.492 4.963 4.470 0.001 0.000 0.279 1755 S C 0.993 175.528 174.600 -0.107 0.000 1.341 1755 S CA 0.516 58.679 58.200 -0.061 0.000 1.043 1755 S CB 1.342 64.599 63.200 0.095 0.000 0.887 1755 S HN 0.959 nan 8.310 nan 0.000 0.516 1756 Q N -0.126 119.649 119.800 -0.041 0.000 0.000 1756 Q HA 0.105 4.445 4.340 0.001 0.000 0.000 1756 Q C 1.032 177.022 176.000 -0.016 0.000 0.000 1756 Q CA 1.191 56.962 55.803 -0.053 0.000 0.000 1756 Q CB -1.633 27.043 28.738 -0.103 0.000 0.000 1756 Q HN 0.721 nan 8.270 nan 0.000 0.000 1757 D N 0.789 121.180 120.400 -0.015 0.000 2.083 1757 D HA 0.295 4.935 4.640 0.001 0.000 0.199 1757 D C 1.607 177.912 176.300 0.008 0.000 0.980 1757 D CA 2.447 56.445 54.000 -0.004 0.000 0.851 1757 D CB -0.599 40.197 40.800 -0.007 0.000 0.997 1757 D HN 1.285 nan 8.370 nan 0.000 0.449 1758 R N 1.118 121.624 120.500 0.011 0.000 2.429 1758 R HA 0.427 4.768 4.340 0.001 0.000 0.302 1758 R C 0.261 176.572 176.300 0.020 0.000 1.268 1758 R CA -0.245 55.862 56.100 0.011 0.000 1.090 1758 R CB -1.115 29.186 30.300 0.002 0.000 1.102 1758 R HN 0.644 nan 8.270 nan 0.000 0.522 1759 K N 2.087 122.491 120.400 0.005 0.000 2.118 1759 K HA 0.297 4.617 4.320 0.001 0.000 0.264 1759 K C 1.380 177.837 176.600 -0.238 0.000 1.000 1759 K CA -0.312 55.948 56.287 -0.045 0.000 0.929 1759 K CB 1.596 34.094 32.500 -0.005 0.000 1.021 1759 K HN 0.559 nan 8.250 nan 0.000 0.463 1760 I N -2.131 118.068 120.570 -0.617 0.000 2.335 1760 I HA -0.180 3.990 4.170 0.001 0.000 0.251 1760 I C 0.864 176.783 176.117 -0.329 0.000 1.129 1760 I CA 1.499 62.405 61.300 -0.657 0.000 1.402 1760 I CB -0.271 37.071 38.000 -1.097 0.000 1.069 1760 I HN 0.408 nan 8.210 nan 0.000 0.424 1761 F N 0.753 120.624 119.950 -0.131 0.000 2.730 1761 F HA 0.325 4.853 4.527 0.001 0.000 0.295 1761 F C 1.773 177.581 175.800 0.014 0.000 1.143 1761 F CA -1.035 56.952 58.000 -0.022 0.000 1.367 1761 F CB -0.114 38.880 39.000 -0.011 0.000 0.970 1761 F HN -0.080 nan 8.300 nan 0.000 0.514 1762 R N 1.558 122.132 120.500 0.124 0.000 2.320 1762 R HA -0.269 4.071 4.340 0.001 0.000 0.194 1762 R C 1.398 177.767 176.300 0.116 0.000 1.075 1762 R CA 2.074 58.227 56.100 0.088 0.000 0.442 1762 R CB -1.280 29.057 30.300 0.061 0.000 0.754 1762 R HN 0.432 nan 8.270 nan 0.000 0.265 1763 G N -1.695 107.187 108.800 0.136 0.000 4.855 1763 G HA2 0.479 4.440 3.960 0.001 0.000 0.275 1763 G HA3 0.479 4.440 3.960 0.001 0.000 0.275 1763 G C -0.812 174.196 174.900 0.180 0.000 1.282 1763 G CA -0.567 44.620 45.100 0.145 0.000 0.930 1763 G HN 0.083 nan 8.290 nan 0.000 0.575 1764 L N -0.405 120.921 121.223 0.172 0.000 2.334 1764 L HA 0.632 4.973 4.340 0.001 0.000 0.270 1764 L C -0.104 176.846 176.870 0.133 0.000 1.018 1764 L CA -0.982 53.951 54.840 0.155 0.000 0.811 1764 L CB 2.438 44.584 42.059 0.144 0.000 1.271 1764 L HN 0.099 nan 8.230 nan 0.000 0.443 1765 E N 2.133 122.414 120.200 0.135 0.000 2.145 1765 E HA 0.547 4.898 4.350 0.001 0.000 0.270 1765 E C -1.230 175.545 176.600 0.292 0.000 0.906 1765 E CA -0.378 56.152 56.400 0.217 0.000 0.761 1765 E CB 2.112 31.998 29.700 0.310 0.000 1.116 1765 E HN 0.383 nan 8.360 nan 0.000 0.408 1766 I N 2.714 123.420 120.570 0.226 0.000 2.406 1766 I HA 0.248 4.418 4.170 0.001 0.000 0.290 1766 I C -0.552 175.658 176.117 0.155 0.000 0.999 1766 I CA -0.869 60.547 61.300 0.192 0.000 1.124 1766 I CB 1.664 39.690 38.000 0.043 0.000 1.289 1766 I HN 0.515 nan 8.210 nan 0.000 0.441 1767 C N 7.246 126.669 119.300 0.205 0.000 2.225 1767 C HA 0.419 4.880 4.460 0.001 0.000 0.323 1767 C C 0.527 175.616 174.990 0.165 0.000 1.164 1767 C CA -0.608 58.447 59.018 0.061 0.000 1.565 1767 C CB -1.001 26.692 27.740 -0.079 0.000 2.124 1767 C HN 0.856 nan 8.230 nan 0.000 0.461 1768 C N 6.079 125.443 119.300 0.107 0.000 2.610 1768 C HA 0.192 4.652 4.460 0.001 0.000 0.382 1768 C C -0.153 175.030 174.990 0.321 0.000 1.287 1768 C CA -0.078 59.015 59.018 0.125 0.000 1.640 1768 C CB -2.134 25.501 27.740 -0.174 0.000 2.335 1768 C HN 0.832 nan 8.230 nan 0.000 0.577 1769 Y N 2.961 123.463 120.300 0.337 0.000 2.352 1769 Y HA 0.645 5.195 4.550 0.001 0.000 0.339 1769 Y C 0.550 176.575 175.900 0.208 0.000 0.992 1769 Y CA 1.099 59.337 58.100 0.230 0.000 1.100 1769 Y CB 1.000 39.535 38.460 0.125 0.000 1.192 1769 Y HN 1.041 nan 8.280 nan 0.000 0.458 1770 G N 5.045 113.431 108.800 -0.690 0.000 2.760 1770 G HA2 -0.178 3.783 3.960 0.001 0.000 0.246 1770 G HA3 -0.178 3.783 3.960 0.001 0.000 0.246 1770 G C -3.048 171.749 174.900 -0.172 0.000 1.359 1770 G CA -0.981 43.785 45.100 -0.558 0.000 0.861 1770 G HN 0.621 nan 8.290 nan 0.000 0.541 1771 P HA 0.669 nan 4.420 nan 0.000 0.275 1771 P C -0.566 176.575 177.300 -0.265 0.000 1.227 1771 P CA -0.103 62.943 63.100 -0.090 0.000 0.781 1771 P CB 0.396 32.033 31.700 -0.105 0.000 0.906 1772 F N -0.587 119.341 119.950 -0.036 0.000 2.611 1772 F HA 0.460 4.987 4.527 0.001 0.000 0.324 1772 F C 1.480 177.276 175.800 -0.006 0.000 1.061 1772 F CA -0.259 57.732 58.000 -0.016 0.000 0.954 1772 F CB 1.311 40.305 39.000 -0.011 0.000 1.301 1772 F HN 0.276 nan 8.300 nan 0.000 0.482 1773 T N -2.524 112.138 114.554 0.180 0.000 2.507 1773 T HA 0.125 4.476 4.350 0.001 0.000 0.180 1773 T C 0.807 175.573 174.700 0.110 0.000 0.681 1773 T CA -0.035 62.129 62.100 0.107 0.000 1.959 1773 T CB -0.570 68.339 68.868 0.069 0.000 2.896 1773 T HN 0.383 nan 8.240 nan 0.000 0.391 1774 N N 1.403 120.161 118.700 0.096 0.000 2.726 1774 N HA 0.154 4.894 4.740 0.001 0.000 0.203 1774 N C -0.215 175.355 175.510 0.100 0.000 1.517 1774 N CA 0.322 53.426 53.050 0.090 0.000 0.921 1774 N CB -0.644 37.897 38.487 0.089 0.000 1.166 1774 N HN 0.458 nan 8.380 nan 0.000 0.464 1775 M N -0.192 119.468 119.600 0.101 0.000 2.298 1775 M HA 0.287 4.767 4.480 0.001 0.000 0.255 1775 M C -2.998 173.334 176.300 0.053 0.000 1.021 1775 M CA -1.668 53.679 55.300 0.078 0.000 0.968 1775 M CB 1.893 34.529 32.600 0.061 0.000 2.037 1775 M HN -0.237 nan 8.290 nan 0.000 0.478 1776 P HA 0.248 nan 4.420 nan 0.000 0.271 1776 P C 0.256 177.531 177.300 -0.042 0.000 1.216 1776 P CA -0.082 63.030 63.100 0.020 0.000 0.776 1776 P CB 0.824 32.542 31.700 0.030 0.000 0.881 1777 T N 1.234 115.741 114.554 -0.078 0.000 2.653 1777 T HA -0.234 4.117 4.350 0.001 0.000 0.268 1777 T C 1.245 175.878 174.700 -0.111 0.000 1.035 1777 T CA 2.255 64.246 62.100 -0.183 0.000 1.154 1777 T CB -0.838 67.963 68.868 -0.113 0.000 0.862 1777 T HN 0.667 nan 8.240 nan 0.000 0.441 1778 D N 0.923 121.300 120.400 -0.038 0.000 2.264 1778 D HA -0.120 4.520 4.640 0.001 0.000 0.208 1778 D C 2.003 178.342 176.300 0.065 0.000 0.966 1778 D CA 0.845 54.844 54.000 -0.001 0.000 0.864 1778 D CB -0.374 40.421 40.800 -0.009 0.000 0.933 1778 D HN 0.280 nan 8.370 nan 0.000 0.499 1779 Q N -0.319 119.524 119.800 0.071 0.000 2.137 1779 Q HA 0.048 4.389 4.340 0.001 0.000 0.198 1779 Q C 2.283 178.338 176.000 0.093 0.000 0.960 1779 Q CA 0.317 56.219 55.803 0.165 0.000 0.847 1779 Q CB -0.509 28.322 28.738 0.155 0.000 0.915 1779 Q HN 0.337 nan 8.270 nan 0.000 0.448 1780 L N 1.626 122.824 121.223 -0.041 0.000 2.046 1780 L HA -0.158 4.182 4.340 0.001 0.000 0.208 1780 L C 1.903 178.733 176.870 -0.066 0.000 1.077 1780 L CA 1.808 56.571 54.840 -0.128 0.000 0.747 1780 L CB -0.318 41.560 42.059 -0.302 0.000 0.896 1780 L HN 0.147 nan 8.230 nan 0.000 0.432 1781 E N -1.645 118.536 120.200 -0.031 0.000 2.072 1781 E HA -0.272 4.078 4.350 0.001 0.000 0.191 1781 E C 1.816 178.499 176.600 0.139 0.000 0.985 1781 E CA 1.369 57.784 56.400 0.026 0.000 0.801 1781 E CB -0.451 29.259 29.700 0.016 0.000 0.750 1781 E HN 0.637 nan 8.360 nan 0.000 0.452 1782 W N 1.593 122.877 121.300 -0.027 0.000 2.355 1782 W HA -0.173 4.487 4.660 0.001 0.000 0.309 1782 W C 2.101 178.629 176.519 0.014 0.000 1.206 1782 W CA 1.403 58.747 57.345 -0.001 0.000 1.284 1782 W CB -0.553 28.907 29.460 0.001 0.000 1.145 1782 W HN -0.001 nan 8.180 nan 0.000 0.502 1783 M N -0.391 119.192 119.600 -0.029 0.000 2.082 1783 M HA -0.256 4.224 4.480 0.001 0.000 0.258 1783 M C 1.986 178.260 176.300 -0.044 0.000 1.071 1783 M CA 2.486 57.686 55.300 -0.167 0.000 1.103 1783 M CB -0.953 31.576 32.600 -0.117 0.000 1.307 1783 M HN -0.144 nan 8.290 nan 0.000 0.409 1784 V N 0.947 120.887 119.914 0.042 0.000 2.324 1784 V HA -0.350 3.770 4.120 0.001 0.000 0.250 1784 V C 2.257 178.466 176.094 0.191 0.000 1.060 1784 V CA 2.288 64.678 62.300 0.150 0.000 1.042 1784 V CB -0.720 31.110 31.823 0.011 0.000 0.650 1784 V HN 0.636 nan 8.190 nan 0.000 0.450 1785 Q N -1.164 118.711 119.800 0.126 0.000 2.046 1785 Q HA -0.187 4.153 4.340 0.001 0.000 0.200 1785 Q C 2.216 178.267 176.000 0.084 0.000 0.975 1785 Q CA 1.220 57.103 55.803 0.133 0.000 0.836 1785 Q CB -0.339 28.500 28.738 0.170 0.000 0.896 1785 Q HN 0.384 nan 8.270 nan 0.000 0.428 1786 L N 0.401 121.613 121.223 -0.018 0.000 2.137 1786 L HA -0.217 4.123 4.340 0.001 0.000 0.213 1786 L C 2.012 178.863 176.870 -0.033 0.000 1.085 1786 L CA 1.349 56.133 54.840 -0.092 0.000 0.760 1786 L CB -0.941 40.937 42.059 -0.302 0.000 0.893 1786 L HN 0.394 nan 8.230 nan 0.000 0.434 1787 C N -0.859 118.441 119.300 0.001 0.000 2.626 1787 C HA 0.451 4.912 4.460 0.001 0.000 0.266 1787 C C 1.898 176.886 174.990 -0.004 0.000 1.317 1787 C CA 0.415 59.384 59.018 -0.082 0.000 1.716 1787 C CB -1.042 26.460 27.740 -0.396 0.000 1.819 1787 C HN 0.814 nan 8.230 nan 0.000 0.578 1788 G N 0.020 108.886 108.800 0.110 0.000 2.253 1788 G HA2 -0.034 3.927 3.960 0.001 0.000 0.209 1788 G HA3 -0.034 3.927 3.960 0.001 0.000 0.209 1788 G C 0.290 175.297 174.900 0.178 0.000 0.997 1788 G CA 0.092 45.266 45.100 0.124 0.000 0.640 1788 G HN 0.807 nan 8.290 nan 0.000 0.496 1789 A N 0.178 123.153 122.820 0.258 0.000 2.429 1789 A HA 0.694 5.015 4.320 0.001 0.000 0.242 1789 A C 0.877 178.540 177.584 0.132 0.000 1.088 1789 A CA 1.261 53.414 52.037 0.193 0.000 0.784 1789 A CB 0.590 19.666 19.000 0.127 0.000 1.038 1789 A HN 1.794 nan 8.150 nan 0.000 0.501 1790 S N -0.030 115.737 115.700 0.112 0.000 2.475 1790 S HA 0.529 4.999 4.470 0.001 0.000 0.298 1790 S C -0.591 174.057 174.600 0.080 0.000 1.119 1790 S CA -0.624 57.632 58.200 0.093 0.000 1.085 1790 S CB 0.856 64.110 63.200 0.089 0.000 1.028 1790 S HN 0.759 nan 8.310 nan 0.000 0.489 1791 V N 5.006 124.955 119.914 0.059 0.000 2.509 1791 V HA 0.537 4.658 4.120 0.001 0.000 0.284 1791 V C -0.273 175.818 176.094 -0.004 0.000 1.047 1791 V CA -0.410 61.910 62.300 0.033 0.000 0.952 1791 V CB 1.604 33.446 31.823 0.031 0.000 0.988 1791 V HN 0.789 nan 8.190 nan 0.000 0.469 1792 V N 4.492 124.373 119.914 -0.055 0.000 2.604 1792 V HA 0.566 4.687 4.120 0.001 0.000 0.305 1792 V C 0.697 176.695 176.094 -0.161 0.000 1.043 1792 V CA -0.005 62.199 62.300 -0.160 0.000 0.888 1792 V CB 1.569 33.156 31.823 -0.392 0.000 0.995 1792 V HN 0.958 nan 8.190 nan 0.000 0.429 1793 K N 2.716 123.037 120.400 -0.131 0.000 2.308 1793 K HA 0.293 4.613 4.320 0.001 0.000 0.197 1793 K C 0.572 177.130 176.600 -0.070 0.000 1.049 1793 K CA 0.614 56.857 56.287 -0.073 0.000 0.991 1793 K CB 0.204 32.679 32.500 -0.041 0.000 0.836 1793 K HN 0.725 nan 8.250 nan 0.000 0.500 1794 E N -0.112 120.003 120.200 -0.142 0.000 2.238 1794 E HA 0.362 4.712 4.350 0.001 0.000 0.267 1794 E C 0.498 176.953 176.600 -0.241 0.000 0.887 1794 E CA -0.632 55.702 56.400 -0.110 0.000 0.769 1794 E CB 1.995 31.654 29.700 -0.069 0.000 1.187 1794 E HN 0.090 nan 8.360 nan 0.000 0.416 1795 L N 1.025 122.144 121.223 -0.173 0.000 2.089 1795 L HA -0.248 4.092 4.340 0.001 0.000 0.213 1795 L C 2.118 178.926 176.870 -0.104 0.000 1.079 1795 L CA 1.948 56.673 54.840 -0.191 0.000 0.758 1795 L CB -0.492 41.465 42.059 -0.170 0.000 0.891 1795 L HN 0.486 nan 8.230 nan 0.000 0.433 1796 S N -2.568 113.084 115.700 -0.079 0.000 2.593 1796 S HA 0.037 4.507 4.470 0.001 0.000 0.217 1796 S C 1.324 175.904 174.600 -0.034 0.000 0.966 1796 S CA 0.305 58.491 58.200 -0.024 0.000 0.914 1796 S CB 0.129 63.321 63.200 -0.013 0.000 0.776 1796 S HN 0.299 nan 8.310 nan 0.000 0.523 1797 S N 0.479 116.107 115.700 -0.120 0.000 2.554 1797 S HA 0.384 4.854 4.470 0.001 0.000 0.226 1797 S C -0.010 174.550 174.600 -0.067 0.000 0.980 1797 S CA -0.761 57.382 58.200 -0.095 0.000 0.939 1797 S CB -0.333 62.795 63.200 -0.121 0.000 0.832 1797 S HN 0.530 nan 8.310 nan 0.000 0.486 1798 F N 3.117 123.055 119.950 -0.020 0.000 2.607 1798 F HA 0.036 4.563 4.527 0.001 0.000 0.374 1798 F C 1.292 177.077 175.800 -0.024 0.000 1.104 1798 F CA 0.099 58.085 58.000 -0.024 0.000 1.296 1798 F CB 0.247 39.225 39.000 -0.036 0.000 1.085 1798 F HN -0.073 nan 8.300 nan 0.000 0.584 1799 T N 4.334 119.006 114.554 0.196 0.000 2.867 1799 T HA 0.115 4.466 4.350 0.001 0.000 0.297 1799 T C 1.193 175.924 174.700 0.052 0.000 0.989 1799 T CA -0.053 62.101 62.100 0.089 0.000 1.159 1799 T CB 0.821 69.728 68.868 0.064 0.000 0.928 1799 T HN 0.618 nan 8.240 nan 0.000 0.538 1800 L N 2.877 124.118 121.223 0.029 0.000 2.610 1800 L HA 0.466 4.806 4.340 0.001 0.000 0.232 1800 L C 1.572 178.432 176.870 -0.017 0.000 1.149 1800 L CA 0.590 55.432 54.840 0.005 0.000 0.872 1800 L CB -1.414 40.649 42.059 0.007 0.000 0.992 1800 L HN 0.844 nan 8.230 nan 0.000 0.447 1801 G N -1.231 107.559 108.800 -0.016 0.000 2.354 1801 G HA2 0.406 4.367 3.960 0.001 0.000 0.266 1801 G HA3 0.406 4.367 3.960 0.001 0.000 0.266 1801 G C 1.121 175.984 174.900 -0.063 0.000 1.242 1801 G CA 0.365 45.447 45.100 -0.030 0.000 0.923 1801 G HN 0.833 nan 8.290 nan 0.000 0.476 1802 T N 1.476 115.989 114.554 -0.068 0.000 2.918 1802 T HA -0.040 4.310 4.350 0.001 0.000 0.271 1802 T C 2.315 176.928 174.700 -0.145 0.000 1.104 1802 T CA 2.035 64.074 62.100 -0.102 0.000 1.114 1802 T CB -0.101 68.724 68.868 -0.071 0.000 0.855 1802 T HN 0.685 nan 8.240 nan 0.000 0.518 1803 G N -0.254 108.484 108.800 -0.103 0.000 2.462 1803 G HA2 0.248 4.208 3.960 0.001 0.000 0.220 1803 G HA3 0.248 4.208 3.960 0.001 0.000 0.220 1803 G C 0.777 175.581 174.900 -0.161 0.000 1.121 1803 G CA 0.887 45.929 45.100 -0.096 0.000 0.758 1803 G HN 0.551 nan 8.290 nan 0.000 0.559 1804 V N -0.785 119.007 119.914 -0.204 0.000 3.103 1804 V HA 0.641 4.761 4.120 0.001 0.000 0.318 1804 V C -1.238 174.601 176.094 -0.425 0.000 1.114 1804 V CA -1.207 60.963 62.300 -0.216 0.000 1.020 1804 V CB 2.097 33.898 31.823 -0.036 0.000 1.085 1804 V HN 0.356 nan 8.190 nan 0.000 0.446 1805 H N 3.624 122.665 119.070 -0.050 0.000 2.638 1805 H HA 0.539 5.096 4.556 0.001 0.000 0.317 1805 H C -2.583 172.646 175.328 -0.164 0.000 1.006 1805 H CA -1.840 54.145 56.048 -0.106 0.000 1.222 1805 H CB 1.403 31.120 29.762 -0.075 0.000 1.419 1805 H HN 0.458 nan 8.280 nan 0.000 0.489 1806 P HA 0.379 nan 4.420 nan 0.000 0.282 1806 P C -0.566 176.451 177.300 -0.471 0.000 1.259 1806 P CA -0.507 62.240 63.100 -0.588 0.000 0.826 1806 P CB 1.841 32.736 31.700 -1.341 0.000 1.064 1807 I N -0.085 120.265 120.570 -0.365 0.000 2.680 1807 I HA 0.218 4.389 4.170 0.001 0.000 0.291 1807 I C -0.869 175.258 176.117 0.016 0.000 1.244 1807 I CA -1.112 60.050 61.300 -0.229 0.000 1.042 1807 I CB 2.524 40.355 38.000 -0.281 0.000 1.277 1807 I HN -0.066 nan 8.210 nan 0.000 0.423 1808 V N 6.325 126.237 119.914 -0.002 0.000 2.394 1808 V HA 0.415 4.535 4.120 0.001 0.000 0.282 1808 V C -0.082 176.072 176.094 0.100 0.000 1.031 1808 V CA -0.641 61.733 62.300 0.124 0.000 0.881 1808 V CB 1.773 33.646 31.823 0.083 0.000 0.982 1808 V HN 0.392 nan 8.190 nan 0.000 0.451 1809 V N 5.789 125.820 119.914 0.196 0.000 2.398 1809 V HA 0.606 4.726 4.120 0.001 0.000 0.286 1809 V C -0.182 176.139 176.094 0.377 0.000 1.026 1809 V CA -0.448 62.001 62.300 0.248 0.000 0.868 1809 V CB 1.805 33.776 31.823 0.247 0.000 0.982 1809 V HN 0.593 nan 8.190 nan 0.000 0.443 1810 V N 4.263 124.332 119.914 0.258 0.000 2.841 1810 V HA 0.454 4.574 4.120 0.001 0.000 0.310 1810 V C -0.576 175.475 176.094 -0.072 0.000 1.090 1810 V CA -0.564 61.780 62.300 0.072 0.000 0.930 1810 V CB 2.213 34.078 31.823 0.070 0.000 1.014 1810 V HN 0.937 nan 8.190 nan 0.000 0.425 1811 Q N 5.544 125.071 119.800 -0.456 0.000 2.506 1811 Q HA 0.366 4.706 4.340 0.001 0.000 0.242 1811 Q C -2.035 173.803 176.000 -0.269 0.000 1.060 1811 Q CA -1.723 53.890 55.803 -0.317 0.000 0.826 1811 Q CB 1.953 30.417 28.738 -0.457 0.000 1.169 1811 Q HN 0.470 nan 8.270 nan 0.000 0.521 1812 P HA -0.192 nan 4.420 nan 0.000 0.217 1812 P C 0.147 177.376 177.300 -0.118 0.000 1.148 1812 P CA 1.110 64.131 63.100 -0.132 0.000 0.828 1812 P CB 0.396 32.039 31.700 -0.094 0.000 0.783 1813 D N 0.192 120.535 120.400 -0.095 0.000 2.119 1813 D HA -0.148 4.492 4.640 0.001 0.000 0.199 1813 D C 1.991 178.238 176.300 -0.089 0.000 0.987 1813 D CA 1.732 55.691 54.000 -0.068 0.000 0.858 1813 D CB -1.343 39.434 40.800 -0.038 0.000 1.008 1813 D HN 0.002 nan 8.370 nan 0.000 0.450 1814 A N 0.235 122.988 122.820 -0.112 0.000 2.332 1814 A HA -0.082 4.239 4.320 0.001 0.000 0.219 1814 A C 1.125 178.643 177.584 -0.110 0.000 1.204 1814 A CA 2.130 54.100 52.037 -0.111 0.000 0.684 1814 A CB -1.782 17.128 19.000 -0.150 0.000 0.793 1814 A HN 0.398 nan 8.150 nan 0.000 0.503 1815 W N -3.459 117.774 121.300 -0.112 0.000 2.639 1815 W HA 0.707 5.368 4.660 0.001 0.000 0.347 1815 W C 0.240 176.728 176.519 -0.051 0.000 1.067 1815 W CA -0.035 57.256 57.345 -0.089 0.000 1.218 1815 W CB 0.320 29.715 29.460 -0.108 0.000 1.393 1815 W HN 1.363 nan 8.180 nan 0.000 0.557 1821 F N -1.451 118.556 119.950 0.095 0.000 2.764 1821 F HA 0.709 5.236 4.527 0.001 0.000 0.347 1821 F C 0.818 176.672 175.800 0.091 0.000 1.151 1821 F CA -0.325 57.739 58.000 0.106 0.000 1.021 1821 F CB 1.050 40.177 39.000 0.211 0.000 1.438 1821 F HN 0.733 nan 8.300 nan 0.000 0.516 1822 H N 0.562 119.650 119.070 0.029 0.000 2.538 1822 H HA 0.535 5.091 4.556 0.001 0.000 0.286 1822 H C 0.922 176.258 175.328 0.013 0.000 1.035 1822 H CA -0.034 56.025 56.048 0.019 0.000 1.169 1822 H CB -0.439 29.330 29.762 0.012 0.000 1.417 1822 H HN 0.744 nan 8.280 nan 0.000 0.567 1823 A N 0.691 123.619 122.820 0.181 0.000 2.430 1823 A HA 0.198 4.518 4.320 0.001 0.000 0.243 1823 A C 1.459 179.076 177.584 0.054 0.000 1.254 1823 A CA -0.182 51.911 52.037 0.093 0.000 0.914 1823 A CB -0.186 18.865 19.000 0.085 0.000 0.998 1823 A HN 0.172 nan 8.150 nan 0.000 0.515 1824 I N 0.633 121.231 120.570 0.046 0.000 2.163 1824 I HA -0.200 3.971 4.170 0.001 0.000 0.243 1824 I C 2.609 178.707 176.117 -0.033 0.000 1.085 1824 I CA 1.831 63.117 61.300 -0.023 0.000 1.347 1824 I CB -1.767 36.203 38.000 -0.050 0.000 1.044 1824 I HN 0.359 nan 8.210 nan 0.000 0.408 1825 G N -0.139 108.653 108.800 -0.013 0.000 2.516 1825 G HA2 -0.278 3.682 3.960 0.001 0.000 0.221 1825 G HA3 -0.278 3.682 3.960 0.001 0.000 0.221 1825 G C 1.597 176.487 174.900 -0.016 0.000 1.107 1825 G CA 0.475 45.563 45.100 -0.021 0.000 0.747 1825 G HN 0.466 nan 8.290 nan 0.000 0.567 1826 Q N -0.975 118.821 119.800 -0.007 0.000 2.230 1826 Q HA 0.196 4.537 4.340 0.001 0.000 0.202 1826 Q C 2.335 178.329 176.000 -0.009 0.000 0.963 1826 Q CA 0.693 56.494 55.803 -0.005 0.000 0.866 1826 Q CB -0.012 28.728 28.738 0.004 0.000 0.931 1826 Q HN 0.511 nan 8.270 nan 0.000 0.452 1827 M N -1.013 118.576 119.600 -0.018 0.000 2.441 1827 M HA 0.136 4.616 4.480 0.001 0.000 0.244 1827 M C 0.237 176.526 176.300 -0.018 0.000 1.122 1827 M CA -0.131 55.156 55.300 -0.022 0.000 1.041 1827 M CB 0.770 33.345 32.600 -0.041 0.000 1.438 1827 M HN 0.278 nan 8.290 nan 0.000 0.484 1828 C N -2.431 116.858 119.300 -0.019 0.000 3.253 1828 C HA 0.484 4.945 4.460 0.001 0.000 0.362 1828 C C -0.948 174.020 174.990 -0.037 0.000 1.487 1828 C CA -0.912 58.104 59.018 -0.004 0.000 1.179 1828 C CB 1.493 29.267 27.740 0.055 0.000 1.660 1828 C HN 0.169 nan 8.230 nan 0.000 0.438 1829 E N 1.133 121.295 120.200 -0.063 0.000 3.659 1829 E HA 0.611 4.962 4.350 0.001 0.000 0.217 1829 E C -0.158 176.339 176.600 -0.172 0.000 1.141 1829 E CA 0.273 56.615 56.400 -0.097 0.000 1.340 1829 E CB 0.910 30.562 29.700 -0.081 0.000 1.295 1829 E HN 0.998 nan 8.360 nan 0.000 0.434 1830 A N 1.782 124.488 122.820 -0.189 0.000 2.475 1830 A HA 0.721 5.041 4.320 0.001 0.000 0.301 1830 A C -2.578 174.898 177.584 -0.181 0.000 1.059 1830 A CA -1.511 50.363 52.037 -0.272 0.000 0.710 1830 A CB 1.247 19.961 19.000 -0.477 0.000 1.288 1830 A HN -0.012 nan 8.150 nan 0.000 0.408 1831 P HA 0.258 nan 4.420 nan 0.000 0.267 1831 P C -0.666 176.547 177.300 -0.146 0.000 1.200 1831 P CA 0.109 63.115 63.100 -0.157 0.000 0.772 1831 P CB 0.744 32.326 31.700 -0.197 0.000 0.855 1832 V N 3.742 123.598 119.914 -0.096 0.000 2.334 1832 V HA 0.307 4.427 4.120 0.001 0.000 0.281 1832 V C 0.679 176.747 176.094 -0.044 0.000 1.016 1832 V CA -0.558 61.710 62.300 -0.054 0.000 0.832 1832 V CB 1.355 33.167 31.823 -0.019 0.000 0.999 1832 V HN 0.504 nan 8.190 nan 0.000 0.439 1833 V N 1.643 121.532 119.914 -0.042 0.000 3.046 1833 V HA 0.726 4.846 4.120 0.001 0.000 0.316 1833 V C 0.038 176.186 176.094 0.090 0.000 1.104 1833 V CA -0.576 61.726 62.300 0.003 0.000 1.006 1833 V CB 1.898 33.655 31.823 -0.110 0.000 1.058 1833 V HN 0.640 nan 8.190 nan 0.000 0.440 1834 T N 0.274 114.915 114.554 0.146 0.000 2.828 1834 T HA 0.237 4.587 4.350 0.001 0.000 0.290 1834 T C 1.142 175.942 174.700 0.167 0.000 1.019 1834 T CA 0.127 62.318 62.100 0.151 0.000 1.031 1834 T CB 0.768 69.751 68.868 0.192 0.000 1.001 1834 T HN 0.902 nan 8.240 nan 0.000 0.531 1835 R N 0.907 121.508 120.500 0.168 0.000 2.120 1835 R HA -0.086 4.255 4.340 0.001 0.000 0.234 1835 R C 1.736 178.061 176.300 0.042 0.000 1.123 1835 R CA 1.343 57.544 56.100 0.168 0.000 0.975 1835 R CB -0.069 30.379 30.300 0.247 0.000 0.866 1835 R HN 0.620 nan 8.270 nan 0.000 0.446 1836 E N -0.169 120.061 120.200 0.050 0.000 2.160 1836 E HA -0.240 4.111 4.350 0.001 0.000 0.195 1836 E C 1.357 177.767 176.600 -0.316 0.000 0.991 1836 E CA 0.954 57.353 56.400 -0.002 0.000 0.810 1836 E CB -0.443 29.372 29.700 0.191 0.000 0.742 1836 E HN 0.457 nan 8.360 nan 0.000 0.466 1837 W N 1.706 122.562 121.300 -0.739 0.000 2.301 1837 W HA -0.305 4.355 4.660 0.000 0.000 0.325 1837 W C 2.116 178.377 176.519 -0.430 0.000 1.250 1837 W CA 2.163 58.863 57.345 -1.075 0.000 1.261 1837 W CB -0.701 28.388 29.460 -0.619 0.000 1.157 1837 W HN -0.126 nan 8.180 nan 0.000 0.473 1838 V N 1.246 120.903 119.914 -0.428 0.000 2.261 1838 V HA -0.335 3.785 4.120 0.001 0.000 0.246 1838 V C 2.456 178.332 176.094 -0.362 0.000 1.047 1838 V CA 2.213 64.220 62.300 -0.488 0.000 1.015 1838 V CB -1.219 30.459 31.823 -0.242 0.000 0.642 1838 V HN 0.288 nan 8.190 nan 0.000 0.446 1839 L N -0.216 120.827 121.223 -0.300 0.000 2.017 1839 L HA -0.184 4.156 4.340 0.001 0.000 0.208 1839 L C 2.403 179.290 176.870 0.029 0.000 1.073 1839 L CA 1.677 56.364 54.840 -0.256 0.000 0.745 1839 L CB -0.908 41.014 42.059 -0.229 0.000 0.894 1839 L HN 0.322 nan 8.230 nan 0.000 0.432 1840 D N -0.256 120.130 120.400 -0.023 0.000 2.144 1840 D HA -0.131 4.509 4.640 0.001 0.000 0.199 1840 D C 2.423 178.704 176.300 -0.031 0.000 0.984 1840 D CA 1.234 55.271 54.000 0.061 0.000 0.834 1840 D CB -0.021 40.861 40.800 0.136 0.000 0.955 1840 D HN 0.152 nan 8.370 nan 0.000 0.465 1841 S N -0.119 115.444 115.700 -0.230 0.000 2.368 1841 S HA -0.088 4.382 4.470 0.001 0.000 0.224 1841 S C 2.311 176.749 174.600 -0.271 0.000 1.029 1841 S CA 0.521 58.529 58.200 -0.321 0.000 0.988 1841 S CB -0.073 62.761 63.200 -0.611 0.000 0.838 1841 S HN 0.089 nan 8.310 nan 0.000 0.462 1842 V N 2.063 121.868 119.914 -0.182 0.000 2.307 1842 V HA -0.159 3.961 4.120 0.001 0.000 0.245 1842 V C 2.669 178.803 176.094 0.067 0.000 1.045 1842 V CA 1.591 63.851 62.300 -0.066 0.000 1.024 1842 V CB -1.305 30.517 31.823 -0.001 0.000 0.651 1842 V HN 0.520 nan 8.190 nan 0.000 0.449 1843 A N 0.077 123.000 122.820 0.171 0.000 1.892 1843 A HA -0.203 4.118 4.320 0.001 0.000 0.218 1843 A C 2.129 179.747 177.584 0.056 0.000 1.188 1843 A CA 2.115 54.226 52.037 0.123 0.000 0.631 1843 A CB -0.611 18.541 19.000 0.252 0.000 0.822 1843 A HN 0.538 nan 8.150 nan 0.000 0.447 1844 L N -3.550 117.704 121.223 0.051 0.000 2.554 1844 L HA 0.084 4.424 4.340 0.001 0.000 0.226 1844 L C 0.715 177.615 176.870 0.050 0.000 1.137 1844 L CA -0.055 54.808 54.840 0.038 0.000 0.863 1844 L CB -0.229 41.844 42.059 0.025 0.000 0.985 1844 L HN 0.456 nan 8.230 nan 0.000 0.451 1845 Y N 1.508 121.718 120.300 -0.150 0.000 3.037 1845 Y HA -0.318 4.232 4.550 0.001 0.000 0.204 1845 Y C 0.319 176.113 175.900 -0.176 0.000 1.275 1845 Y CA 0.924 58.901 58.100 -0.205 0.000 1.066 1845 Y CB -1.366 36.971 38.460 -0.205 0.000 1.305 1845 Y HN 0.448 nan 8.280 nan 0.000 0.499 1846 Q N 0.677 120.309 119.800 -0.280 0.000 2.483 1846 Q HA 0.534 4.874 4.340 0.001 0.000 0.245 1846 Q C -0.127 175.747 176.000 -0.211 0.000 0.902 1846 Q CA -0.125 55.542 55.803 -0.226 0.000 0.767 1846 Q CB 0.391 29.081 28.738 -0.081 0.000 1.341 1846 Q HN 0.782 nan 8.270 nan 0.000 0.453 1847 C N 2.602 121.746 119.300 -0.260 0.000 2.067 1847 C HA 0.181 4.641 4.460 0.001 0.000 0.408 1847 C C 0.764 175.813 174.990 0.099 0.000 1.539 1847 C CA 0.918 59.898 59.018 -0.064 0.000 1.434 1847 C CB -0.921 26.851 27.740 0.054 0.000 2.621 1847 C HN 0.978 nan 8.230 nan 0.000 0.610 1848 Q N 3.674 123.588 119.800 0.190 0.000 2.259 1848 Q HA 0.523 4.863 4.340 0.001 0.000 0.246 1848 Q C 0.259 176.574 176.000 0.525 0.000 0.920 1848 Q CA 0.398 56.399 55.803 0.330 0.000 0.895 1848 Q CB 1.029 29.992 28.738 0.376 0.000 1.220 1848 Q HN 0.882 nan 8.270 nan 0.000 0.439 1849 E N 3.357 123.766 120.200 0.348 0.000 2.384 1849 E HA 0.090 4.441 4.350 0.001 0.000 0.266 1849 E C 0.515 177.307 176.600 0.320 0.000 1.012 1849 E CA 0.024 56.577 56.400 0.255 0.000 0.901 1849 E CB 0.021 29.797 29.700 0.126 0.000 0.967 1849 E HN 0.778 nan 8.360 nan 0.000 0.435 1850 L N 1.598 122.908 121.223 0.146 0.000 2.265 1850 L HA -0.087 4.253 4.340 0.001 0.000 0.215 1850 L C 2.864 179.785 176.870 0.085 0.000 1.117 1850 L CA 1.685 56.557 54.840 0.053 0.000 0.782 1850 L CB -1.085 40.865 42.059 -0.181 0.000 0.914 1850 L HN 0.917 nan 8.230 nan 0.000 0.441 1851 D N 0.747 121.166 120.400 0.033 0.000 2.154 1851 D HA -0.299 4.341 4.640 0.001 0.000 0.190 1851 D C 2.048 178.317 176.300 -0.053 0.000 1.003 1851 D CA 2.577 56.568 54.000 -0.014 0.000 0.849 1851 D CB -1.100 39.689 40.800 -0.020 0.000 0.942 1851 D HN 0.546 nan 8.370 nan 0.000 0.446 1852 T N -3.060 111.402 114.554 -0.154 0.000 3.007 1852 T HA 0.005 4.356 4.350 0.001 0.000 0.270 1852 T C 1.461 175.976 174.700 -0.309 0.000 1.107 1852 T CA 1.330 63.240 62.100 -0.317 0.000 1.118 1852 T CB -0.409 68.127 68.868 -0.554 0.000 0.889 1852 T HN 0.754 nan 8.240 nan 0.000 0.506 1853 Y N 0.286 120.622 120.300 0.060 0.000 2.430 1853 Y HA 0.490 5.041 4.550 0.001 0.000 0.248 1853 Y C 0.943 176.852 175.900 0.015 0.000 1.108 1853 Y CA -1.077 57.065 58.100 0.070 0.000 1.264 1853 Y CB 0.078 38.629 38.460 0.153 0.000 1.172 1853 Y HN 0.077 nan 8.280 nan 0.000 0.520 1854 L N 2.024 123.311 121.223 0.106 0.000 2.514 1854 L HA -0.006 4.334 4.340 0.001 0.000 0.280 1854 L C -0.233 176.657 176.870 0.033 0.000 1.223 1854 L CA 0.622 55.481 54.840 0.031 0.000 0.864 1854 L CB 0.396 42.451 42.059 -0.007 0.000 1.118 1854 L HN 0.138 nan 8.230 nan 0.000 0.494 1855 I N 3.364 123.945 120.570 0.019 0.000 2.530 1855 I HA 0.319 4.489 4.170 0.001 0.000 0.297 1855 I C -2.114 174.020 176.117 0.027 0.000 1.011 1855 I CA -2.261 59.050 61.300 0.018 0.000 1.107 1855 I CB 1.852 39.852 38.000 0.000 0.000 1.285 1855 I HN 0.333 nan 8.210 nan 0.000 0.436 1856 P HA -0.010 nan 4.420 nan 0.000 0.260 1856 P C -1.090 176.275 177.300 0.109 0.000 1.185 1856 P CA 0.096 63.245 63.100 0.082 0.000 0.763 1856 P CB 0.231 32.014 31.700 0.138 0.000 0.776 1857 Q N 3.059 122.896 119.800 0.062 0.000 2.333 1857 Q HA 0.374 4.714 4.340 0.001 0.000 0.265 1857 Q C 0.119 176.139 176.000 0.033 0.000 0.989 1857 Q CA -0.585 55.253 55.803 0.058 0.000 0.842 1857 Q CB 1.487 30.240 28.738 0.024 0.000 1.262 1857 Q HN 0.477 nan 8.270 nan 0.000 0.451 1858 I N 5.491 126.080 120.570 0.031 0.000 2.494 1858 I HA 0.048 4.218 4.170 0.001 0.000 0.289 1858 I C -1.603 174.511 176.117 -0.005 0.000 1.106 1858 I CA -1.210 60.087 61.300 -0.006 0.000 1.369 1858 I CB 0.156 38.132 38.000 -0.039 0.000 1.410 1858 I HN 0.267 nan 8.210 nan 0.000 0.523 1859 P HA 0.000 nan 4.420 nan 0.000 0.216 1859 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 1859 P CB 0.000 31.693 31.700 -0.011 0.000 0.726