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 2ftk_1_G DATA FIRST_RESID 1603 DATA SEQUENCE NEKILIVDDQ SGIRILLNEV FNKEGYQTFQ AANGLQALDI VTKERPDLVL DATA SEQUENCE LXMKIPGMDG IEILKRMKVI DENIRVIIMT AYGELDMIQE SKELGALTHF DATA SEQUENCE AKPFDIDEIR DAVKKYLPL 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 1603 N HA 0.000 nan 4.740 nan 0.000 0.220 1603 N C 0.000 175.462 175.510 -0.079 0.000 1.280 1603 N CA 0.000 52.993 53.050 -0.096 0.000 0.885 1603 N CB 0.000 38.448 38.487 -0.065 0.000 1.341 1604 E N 1.664 121.781 120.200 -0.138 0.000 2.266 1604 E HA 0.353 4.703 4.350 0.000 0.000 0.277 1604 E C -0.775 175.818 176.600 -0.012 0.000 1.018 1604 E CA -0.518 55.843 56.400 -0.066 0.000 0.840 1604 E CB 1.267 30.924 29.700 -0.072 0.000 1.082 1604 E HN 0.366 nan 8.360 nan 0.000 0.395 1605 K N 3.669 124.106 120.400 0.062 0.000 2.394 1605 K HA 0.472 4.792 4.320 0.000 0.000 0.260 1605 K C -0.159 176.496 176.600 0.092 0.000 0.967 1605 K CA -0.627 55.701 56.287 0.070 0.000 0.855 1605 K CB 0.899 33.519 32.500 0.200 0.000 1.101 1605 K HN 0.493 nan 8.250 nan 0.000 0.433 1606 I N 3.102 123.701 120.570 0.047 0.000 2.440 1606 I HA 0.211 4.381 4.170 0.000 0.000 0.294 1606 I C -0.380 175.746 176.117 0.016 0.000 0.995 1606 I CA -1.295 60.008 61.300 0.007 0.000 1.306 1606 I CB 1.313 39.242 38.000 -0.118 0.000 1.407 1606 I HN 0.465 nan 8.210 nan 0.000 0.501 1607 L N 7.916 129.166 121.223 0.046 0.000 2.325 1607 L HA 0.529 4.870 4.340 0.000 0.000 0.281 1607 L C -0.704 176.200 176.870 0.057 0.000 1.004 1607 L CA -0.316 54.580 54.840 0.094 0.000 0.823 1607 L CB 0.883 43.020 42.059 0.131 0.000 1.236 1607 L HN 0.257 nan 8.230 nan 0.000 0.415 1608 I N 5.976 126.593 120.570 0.077 0.000 2.440 1608 I HA 0.392 4.562 4.170 0.000 0.000 0.294 1608 I C -0.027 176.138 176.117 0.080 0.000 0.995 1608 I CA -0.631 60.718 61.300 0.080 0.000 1.306 1608 I CB 1.529 39.593 38.000 0.106 0.000 1.407 1608 I HN 0.366 nan 8.210 nan 0.000 0.501 1609 V N 4.375 124.333 119.914 0.073 0.000 2.554 1609 V HA 0.278 4.398 4.120 0.000 0.000 0.258 1609 V C -0.680 175.454 176.094 0.068 0.000 0.919 1609 V CA -0.487 61.853 62.300 0.067 0.000 0.910 1609 V CB 0.908 32.765 31.823 0.055 0.000 1.100 1609 V HN 0.751 nan 8.190 nan 0.000 0.491 1610 D N 0.741 121.185 120.400 0.074 0.000 2.419 1610 D HA 0.502 5.142 4.640 0.000 0.000 0.234 1610 D C 0.667 177.002 176.300 0.059 0.000 1.014 1610 D CA -0.406 53.639 54.000 0.075 0.000 0.919 1610 D CB 2.355 43.213 40.800 0.097 0.000 1.366 1610 D HN 0.419 nan 8.370 nan 0.000 0.490 1611 D N 0.326 120.757 120.400 0.052 0.000 2.333 1611 D HA -0.091 4.549 4.640 0.000 0.000 0.208 1611 D C -0.155 176.167 176.300 0.036 0.000 0.984 1611 D CA 0.359 54.383 54.000 0.040 0.000 0.873 1611 D CB 0.001 40.822 40.800 0.035 0.000 0.935 1611 D HN 0.197 nan 8.370 nan 0.000 0.521 1612 Q N 1.349 121.173 119.800 0.039 0.000 2.452 1612 Q HA 0.179 4.519 4.340 0.000 0.000 0.230 1612 Q C 1.073 177.091 176.000 0.029 0.000 1.180 1612 Q CA -0.001 55.820 55.803 0.029 0.000 0.914 1612 Q CB 0.809 29.562 28.738 0.026 0.000 1.408 1612 Q HN 0.319 nan 8.270 nan 0.000 0.520 1613 S N 1.438 117.153 115.700 0.025 0.000 2.400 1613 S HA -0.244 4.226 4.470 0.000 0.000 0.234 1613 S C 1.799 176.410 174.600 0.018 0.000 1.049 1613 S CA 1.415 59.629 58.200 0.024 0.000 1.039 1613 S CB -0.472 62.739 63.200 0.019 0.000 0.856 1613 S HN 0.704 nan 8.310 nan 0.000 0.465 1614 G N 1.647 110.452 108.800 0.009 0.000 2.422 1614 G HA2 -0.061 3.899 3.960 0.000 0.000 0.218 1614 G HA3 -0.061 3.899 3.960 0.000 0.000 0.218 1614 G C 1.398 176.297 174.900 -0.002 0.000 1.146 1614 G CA 0.990 46.089 45.100 -0.002 0.000 0.769 1614 G HN 0.580 nan 8.290 nan 0.000 0.547 1615 I N -0.335 120.240 120.570 0.009 0.000 2.277 1615 I HA -0.044 4.126 4.170 0.000 0.000 0.243 1615 I C 2.805 178.951 176.117 0.049 0.000 1.094 1615 I CA 0.790 62.105 61.300 0.025 0.000 1.393 1615 I CB -0.266 37.764 38.000 0.049 0.000 1.078 1615 I HN 0.092 nan 8.210 nan 0.000 0.417 1616 R N 1.218 121.749 120.500 0.053 0.000 2.119 1616 R HA -0.214 4.126 4.340 0.000 0.000 0.246 1616 R C 2.231 178.557 176.300 0.044 0.000 1.146 1616 R CA 1.804 57.939 56.100 0.059 0.000 0.962 1616 R CB -0.216 30.115 30.300 0.053 0.000 0.863 1616 R HN 0.336 nan 8.270 nan 0.000 0.442 1617 I N -0.117 120.468 120.570 0.024 0.000 2.277 1617 I HA -0.239 3.932 4.170 0.000 0.000 0.243 1617 I C 2.162 178.273 176.117 -0.010 0.000 1.094 1617 I CA 0.437 61.742 61.300 0.009 0.000 1.393 1617 I CB -0.292 37.709 38.000 0.001 0.000 1.078 1617 I HN 0.244 nan 8.210 nan 0.000 0.417 1618 L N 1.218 122.432 121.223 -0.015 0.000 1.978 1618 L HA -0.254 4.086 4.340 0.000 0.000 0.218 1618 L C 2.331 179.160 176.870 -0.069 0.000 1.075 1618 L CA 2.040 56.854 54.840 -0.042 0.000 0.767 1618 L CB -0.818 41.217 42.059 -0.039 0.000 0.890 1618 L HN 0.132 nan 8.230 nan 0.000 0.434 1619 L N -0.550 120.661 121.223 -0.021 0.000 1.970 1619 L HA -0.265 4.075 4.340 0.000 0.000 0.212 1619 L C 2.554 179.365 176.870 -0.098 0.000 1.071 1619 L CA 1.712 56.523 54.840 -0.048 0.000 0.751 1619 L CB -1.019 41.126 42.059 0.143 0.000 0.889 1619 L HN 0.481 nan 8.230 nan 0.000 0.432 1620 N N 0.726 119.431 118.700 0.007 0.000 2.036 1620 N HA -0.279 4.461 4.740 0.000 0.000 0.199 1620 N C 1.476 176.952 175.510 -0.057 0.000 1.036 1620 N CA 1.887 54.944 53.050 0.011 0.000 0.870 1620 N CB -0.163 38.334 38.487 0.017 0.000 1.055 1620 N HN 0.384 nan 8.380 nan 0.000 0.436 1621 E N -0.139 120.015 120.200 -0.076 0.000 2.526 1621 E HA -0.076 4.274 4.350 0.000 0.000 0.206 1621 E C 1.232 177.735 176.600 -0.161 0.000 1.139 1621 E CA -0.027 56.318 56.400 -0.092 0.000 0.913 1621 E CB 0.309 29.965 29.700 -0.074 0.000 0.868 1621 E HN 0.279 nan 8.360 nan 0.000 0.564 1622 V N -0.939 118.804 119.914 -0.286 0.000 2.870 1622 V HA -0.065 4.055 4.120 0.000 0.000 0.232 1622 V C 1.354 177.182 176.094 -0.444 0.000 1.161 1622 V CA 0.621 62.639 62.300 -0.470 0.000 1.204 1622 V CB -0.303 31.009 31.823 -0.852 0.000 1.003 1622 V HN 0.143 nan 8.190 nan 0.000 0.499 1623 F N 1.090 120.954 119.950 -0.143 0.000 2.187 1623 F HA 0.034 4.561 4.527 0.000 0.000 0.295 1623 F C 2.135 177.898 175.800 -0.062 0.000 1.091 1623 F CA 1.382 59.248 58.000 -0.224 0.000 1.308 1623 F CB -0.964 37.828 39.000 -0.347 0.000 1.030 1623 F HN 0.179 nan 8.300 nan 0.000 0.487 1624 N N 0.342 119.106 118.700 0.107 0.000 2.573 1624 N HA -0.146 4.594 4.740 0.000 0.000 0.187 1624 N C 1.210 176.746 175.510 0.044 0.000 1.107 1624 N CA 0.629 53.718 53.050 0.065 0.000 0.918 1624 N CB -0.103 38.387 38.487 0.006 0.000 0.966 1624 N HN -0.004 nan 8.380 nan 0.000 0.448 1625 K N 0.331 120.745 120.400 0.022 0.000 2.593 1625 K HA 0.130 4.450 4.320 0.000 0.000 0.208 1625 K C -0.559 176.062 176.600 0.036 0.000 1.051 1625 K CA 0.206 56.498 56.287 0.007 0.000 1.111 1625 K CB 0.327 32.805 32.500 -0.037 0.000 0.849 1625 K HN 0.039 nan 8.250 nan 0.000 0.479 1626 E N -0.396 119.874 120.200 0.118 0.000 3.293 1626 E HA 0.143 4.493 4.350 0.000 0.000 0.174 1626 E C 0.258 177.048 176.600 0.317 0.000 0.958 1626 E CA 0.153 56.666 56.400 0.188 0.000 1.352 1626 E CB 0.856 30.665 29.700 0.181 0.000 1.066 1626 E HN 0.470 nan 8.360 nan 0.000 0.448 1627 G N 0.858 109.770 108.800 0.186 0.000 2.159 1627 G HA2 -0.318 3.642 3.960 0.000 0.000 0.256 1627 G HA3 -0.318 3.642 3.960 0.000 0.000 0.256 1627 G C -0.239 174.667 174.900 0.011 0.000 0.977 1627 G CA 0.204 45.349 45.100 0.073 0.000 0.652 1627 G HN 0.193 nan 8.290 nan 0.000 0.531 1628 Y N 0.809 121.111 120.300 0.004 0.000 2.341 1628 Y HA 0.573 5.123 4.550 0.000 0.000 0.337 1628 Y C 0.866 176.717 175.900 -0.081 0.000 1.014 1628 Y CA -0.881 57.207 58.100 -0.021 0.000 1.111 1628 Y CB 1.185 39.652 38.460 0.012 0.000 1.194 1628 Y HN 0.226 nan 8.280 nan 0.000 0.462 1629 Q N 1.871 121.659 119.800 -0.020 0.000 2.313 1629 Q HA 0.339 4.679 4.340 0.000 0.000 0.266 1629 Q C -0.620 175.118 176.000 -0.435 0.000 0.989 1629 Q CA 0.107 55.776 55.803 -0.224 0.000 0.890 1629 Q CB 0.676 29.288 28.738 -0.210 0.000 1.200 1629 Q HN 0.599 nan 8.270 nan 0.000 0.396 1630 T N 3.209 117.430 114.554 -0.555 0.000 2.824 1630 T HA 0.584 4.934 4.350 0.000 0.000 0.282 1630 T C -1.109 173.200 174.700 -0.652 0.000 0.993 1630 T CA -0.512 61.289 62.100 -0.497 0.000 0.967 1630 T CB 0.465 69.252 68.868 -0.134 0.000 0.960 1630 T HN 0.240 nan 8.240 nan 0.000 0.441 1631 F N 1.679 121.666 119.950 0.062 0.000 2.507 1631 F HA 0.477 5.004 4.527 0.000 0.000 0.325 1631 F C 0.483 176.311 175.800 0.046 0.000 1.116 1631 F CA -1.122 56.906 58.000 0.046 0.000 0.930 1631 F CB 1.704 40.726 39.000 0.037 0.000 1.146 1631 F HN 0.337 nan 8.300 nan 0.000 0.447 1632 Q N 1.928 121.851 119.800 0.205 0.000 2.271 1632 Q HA 0.779 5.119 4.340 0.000 0.000 0.258 1632 Q C -0.681 175.388 176.000 0.115 0.000 0.936 1632 Q CA -0.899 54.982 55.803 0.131 0.000 0.909 1632 Q CB 2.252 31.047 28.738 0.095 0.000 1.253 1632 Q HN 0.784 nan 8.270 nan 0.000 0.440 1633 A N 1.193 124.070 122.820 0.094 0.000 2.340 1633 A HA 0.757 5.077 4.320 0.000 0.000 0.331 1633 A C -0.027 177.592 177.584 0.059 0.000 1.140 1633 A CA -0.158 51.921 52.037 0.071 0.000 0.801 1633 A CB 1.354 20.393 19.000 0.066 0.000 1.234 1633 A HN 0.847 nan 8.150 nan 0.000 0.469 1634 A N 1.669 124.517 122.820 0.047 0.000 2.070 1634 A HA 0.370 4.691 4.320 0.000 0.000 0.202 1634 A C 0.627 178.232 177.584 0.035 0.000 1.277 1634 A CA 0.262 52.323 52.037 0.040 0.000 0.872 1634 A CB 0.146 19.167 19.000 0.035 0.000 0.933 1634 A HN 0.719 nan 8.150 nan 0.000 0.475 1635 N N -2.043 116.676 118.700 0.031 0.000 2.831 1635 N HA 0.333 5.073 4.740 0.000 0.000 0.276 1635 N C 0.959 176.484 175.510 0.025 0.000 1.416 1635 N CA 0.097 53.163 53.050 0.026 0.000 0.799 1635 N CB 0.653 39.152 38.487 0.020 0.000 1.554 1635 N HN 0.016 nan 8.380 nan 0.000 0.541 1636 G N 0.222 109.034 108.800 0.020 0.000 2.422 1636 G HA2 -0.129 3.831 3.960 0.000 0.000 0.218 1636 G HA3 -0.129 3.831 3.960 0.000 0.000 0.218 1636 G C 1.360 176.269 174.900 0.015 0.000 1.146 1636 G CA 0.751 45.862 45.100 0.018 0.000 0.769 1636 G HN 0.372 nan 8.290 nan 0.000 0.547 1637 L N -0.304 120.926 121.223 0.012 0.000 2.007 1637 L HA -0.058 4.282 4.340 0.000 0.000 0.205 1637 L C 3.084 179.959 176.870 0.009 0.000 1.073 1637 L CA 1.057 55.902 54.840 0.008 0.000 0.744 1637 L CB -0.625 41.438 42.059 0.006 0.000 0.898 1637 L HN 0.213 nan 8.230 nan 0.000 0.435 1638 Q N -0.220 119.588 119.800 0.013 0.000 2.449 1638 Q HA -0.210 4.130 4.340 0.000 0.000 0.214 1638 Q C 1.966 177.979 176.000 0.021 0.000 0.986 1638 Q CA 1.342 57.154 55.803 0.016 0.000 0.893 1638 Q CB -0.178 28.574 28.738 0.024 0.000 0.940 1638 Q HN 0.590 nan 8.270 nan 0.000 0.477 1639 A N 0.421 123.255 122.820 0.023 0.000 1.944 1639 A HA 0.061 4.381 4.320 0.000 0.000 0.207 1639 A C 1.839 179.433 177.584 0.018 0.000 1.265 1639 A CA -0.114 51.941 52.037 0.030 0.000 0.712 1639 A CB -0.378 18.643 19.000 0.035 0.000 0.915 1639 A HN 0.326 nan 8.150 nan 0.000 0.470 1640 L N -0.112 121.118 121.223 0.011 0.000 2.191 1640 L HA -0.193 4.147 4.340 0.000 0.000 0.212 1640 L C 1.500 178.368 176.870 -0.004 0.000 1.103 1640 L CA 1.872 56.715 54.840 0.005 0.000 0.769 1640 L CB -0.337 41.724 42.059 0.003 0.000 0.908 1640 L HN 0.326 nan 8.230 nan 0.000 0.438 1641 D N 0.258 120.653 120.400 -0.008 0.000 2.085 1641 D HA -0.169 4.471 4.640 0.000 0.000 0.199 1641 D C 2.234 178.511 176.300 -0.038 0.000 0.981 1641 D CA 1.578 55.565 54.000 -0.021 0.000 0.834 1641 D CB -0.233 40.554 40.800 -0.022 0.000 0.992 1641 D HN 0.360 nan 8.370 nan 0.000 0.457 1642 I N 0.681 121.227 120.570 -0.039 0.000 2.194 1642 I HA -0.250 3.920 4.170 0.000 0.000 0.246 1642 I C 2.303 178.389 176.117 -0.052 0.000 1.093 1642 I CA 0.785 62.041 61.300 -0.072 0.000 1.355 1642 I CB -0.240 37.744 38.000 -0.027 0.000 1.046 1642 I HN -0.086 nan 8.210 nan 0.000 0.413 1643 V N 0.221 120.127 119.914 -0.012 0.000 2.427 1643 V HA -0.234 3.886 4.120 0.000 0.000 0.248 1643 V C 2.419 178.504 176.094 -0.015 0.000 1.051 1643 V CA 2.248 64.547 62.300 -0.000 0.000 1.048 1643 V CB -0.779 31.050 31.823 0.010 0.000 0.666 1643 V HN 0.459 nan 8.190 nan 0.000 0.456 1644 T N 0.918 115.460 114.554 -0.021 0.000 2.612 1644 T HA -0.152 4.198 4.350 0.000 0.000 0.259 1644 T C 1.230 175.909 174.700 -0.035 0.000 1.065 1644 T CA 1.526 63.613 62.100 -0.023 0.000 1.167 1644 T CB -0.258 68.597 68.868 -0.021 0.000 0.863 1644 T HN 0.656 nan 8.240 nan 0.000 0.407 1645 K N 1.245 121.614 120.400 -0.051 0.000 3.226 1645 K HA 0.278 4.598 4.320 0.000 0.000 0.268 1645 K C 0.436 176.972 176.600 -0.107 0.000 1.217 1645 K CA 0.174 56.420 56.287 -0.068 0.000 1.242 1645 K CB 0.431 32.890 32.500 -0.067 0.000 1.389 1645 K HN 0.084 nan 8.250 nan 0.000 0.406 1646 E N 1.395 121.538 120.200 -0.094 0.000 1.947 1646 E HA -0.011 4.339 4.350 0.000 0.000 0.185 1646 E C -0.850 175.725 176.600 -0.042 0.000 0.897 1646 E CA 0.013 56.339 56.400 -0.124 0.000 1.263 1646 E CB 0.237 29.768 29.700 -0.282 0.000 3.058 1646 E HN 0.476 nan 8.360 nan 0.000 0.782 1647 R N 1.746 122.234 120.500 -0.020 0.000 2.607 1647 R HA -0.157 4.183 4.340 0.000 0.000 0.261 1647 R C -2.404 173.921 176.300 0.041 0.000 0.918 1647 R CA 0.986 57.090 56.100 0.008 0.000 0.760 1647 R CB -0.728 29.574 30.300 0.004 0.000 1.899 1647 R HN 0.176 nan 8.270 nan 0.000 0.528 1648 P HA 0.141 nan 4.420 nan 0.000 0.278 1648 P C -0.321 177.020 177.300 0.069 0.000 1.266 1648 P CA -0.457 62.708 63.100 0.108 0.000 0.807 1648 P CB 1.008 32.794 31.700 0.143 0.000 1.094 1649 D N -0.283 120.160 120.400 0.072 0.000 2.306 1649 D HA 0.114 4.754 4.640 0.000 0.000 0.239 1649 D C 0.657 176.976 176.300 0.031 0.000 1.105 1649 D CA 0.720 54.748 54.000 0.045 0.000 0.950 1649 D CB -0.534 40.298 40.800 0.053 0.000 1.036 1649 D HN 0.206 nan 8.370 nan 0.000 0.428 1650 L N 0.717 121.959 121.223 0.031 0.000 2.379 1650 L HA 0.387 4.727 4.340 0.000 0.000 0.269 1650 L C -1.051 175.812 176.870 -0.012 0.000 1.084 1650 L CA -0.451 54.390 54.840 0.000 0.000 0.802 1650 L CB 1.574 43.619 42.059 -0.023 0.000 1.175 1650 L HN -0.186 nan 8.230 nan 0.000 0.448 1651 V N 4.643 124.546 119.914 -0.018 0.000 2.532 1651 V HA 0.234 4.354 4.120 0.000 0.000 0.294 1651 V C -0.812 175.275 176.094 -0.013 0.000 1.036 1651 V CA -0.594 61.702 62.300 -0.007 0.000 0.876 1651 V CB 1.614 33.447 31.823 0.016 0.000 1.012 1651 V HN 0.390 nan 8.190 nan 0.000 0.432 1652 L N 6.045 127.252 121.223 -0.027 0.000 2.261 1652 L HA 0.565 4.905 4.340 0.000 0.000 0.289 1652 L C -0.216 176.668 176.870 0.024 0.000 1.059 1652 L CA 0.378 55.208 54.840 -0.018 0.000 0.816 1652 L CB 0.838 42.870 42.059 -0.046 0.000 1.191 1652 L HN 0.582 nan 8.230 nan 0.000 0.431 1656 K N 2.252 122.671 120.400 0.031 0.000 2.206 1656 K HA 0.687 5.007 4.320 0.000 0.000 0.268 1656 K C -0.676 175.942 176.600 0.030 0.000 1.111 1656 K CA 0.217 56.520 56.287 0.027 0.000 0.955 1656 K CB 0.623 33.140 32.500 0.028 0.000 1.406 1656 K HN 0.233 nan 8.250 nan 0.000 0.427 1657 I N 3.903 124.488 120.570 0.025 0.000 2.647 1657 I HA 0.322 4.492 4.170 0.000 0.000 0.295 1657 I C -2.139 173.990 176.117 0.020 0.000 1.078 1657 I CA -2.857 58.458 61.300 0.025 0.000 1.048 1657 I CB 2.133 40.149 38.000 0.028 0.000 1.239 1657 I HN 0.371 nan 8.210 nan 0.000 0.421 1658 P HA -0.031 nan 4.420 nan 0.000 0.264 1658 P C 0.896 178.205 177.300 0.014 0.000 1.183 1658 P CA 0.949 64.058 63.100 0.015 0.000 0.763 1658 P CB 0.736 32.445 31.700 0.015 0.000 0.807 1659 G N 3.104 111.911 108.800 0.011 0.000 3.019 1659 G HA2 -0.363 3.597 3.960 0.000 0.000 0.231 1659 G HA3 -0.363 3.597 3.960 0.000 0.000 0.231 1659 G C 0.325 175.231 174.900 0.010 0.000 1.225 1659 G CA 1.004 46.109 45.100 0.010 0.000 0.845 1659 G HN 0.637 nan 8.290 nan 0.000 0.527 1660 M N 3.382 122.989 119.600 0.012 0.000 2.495 1660 M HA 0.501 4.981 4.480 0.000 0.000 0.346 1660 M C -0.147 176.161 176.300 0.014 0.000 1.251 1660 M CA -1.316 53.991 55.300 0.012 0.000 1.249 1660 M CB 0.257 32.864 32.600 0.013 0.000 1.229 1660 M HN 0.388 nan 8.290 nan 0.000 0.450 1661 D N 1.847 122.253 120.400 0.011 0.000 2.455 1661 D HA 0.215 4.855 4.640 0.000 0.000 0.241 1661 D C 1.234 177.541 176.300 0.013 0.000 1.138 1661 D CA -0.030 53.977 54.000 0.012 0.000 0.877 1661 D CB 0.525 41.330 40.800 0.008 0.000 1.187 1661 D HN 0.700 nan 8.370 nan 0.000 0.451 1662 G N 1.714 110.524 108.800 0.016 0.000 2.843 1662 G HA2 -0.135 3.825 3.960 0.000 0.000 0.205 1662 G HA3 -0.135 3.825 3.960 0.000 0.000 0.205 1662 G C 0.844 175.751 174.900 0.012 0.000 1.160 1662 G CA -0.051 45.059 45.100 0.018 0.000 0.819 1662 G HN 0.559 nan 8.290 nan 0.000 0.516 1663 I N -0.378 120.196 120.570 0.007 0.000 3.194 1663 I HA 0.167 4.337 4.170 0.000 0.000 0.271 1663 I C 2.257 178.375 176.117 0.001 0.000 1.150 1663 I CA 0.680 61.981 61.300 0.001 0.000 1.440 1663 I CB 0.175 38.172 38.000 -0.004 0.000 1.276 1663 I HN 0.240 nan 8.210 nan 0.000 0.457 1664 E N 1.254 121.455 120.200 0.002 0.000 2.097 1664 E HA -0.276 4.074 4.350 0.000 0.000 0.196 1664 E C 2.046 178.648 176.600 0.003 0.000 1.000 1664 E CA 1.979 58.380 56.400 0.002 0.000 0.804 1664 E CB -0.420 29.282 29.700 0.003 0.000 0.740 1664 E HN 0.409 nan 8.360 nan 0.000 0.454 1665 I N 0.188 120.761 120.570 0.006 0.000 2.394 1665 I HA -0.145 4.025 4.170 0.000 0.000 0.251 1665 I C 2.051 178.172 176.117 0.006 0.000 1.136 1665 I CA 1.071 62.375 61.300 0.007 0.000 1.425 1665 I CB -0.339 37.668 38.000 0.011 0.000 1.079 1665 I HN 0.315 nan 8.210 nan 0.000 0.425 1666 L N 0.283 121.510 121.223 0.006 0.000 2.129 1666 L HA -0.308 4.032 4.340 0.000 0.000 0.212 1666 L C 2.449 179.319 176.870 0.001 0.000 1.087 1666 L CA 1.751 56.594 54.840 0.004 0.000 0.757 1666 L CB -0.402 41.658 42.059 0.002 0.000 0.896 1666 L HN 0.295 nan 8.230 nan 0.000 0.434 1667 K N -0.696 119.704 120.400 -0.000 0.000 2.002 1667 K HA -0.193 4.127 4.320 0.000 0.000 0.209 1667 K C 2.044 178.643 176.600 -0.002 0.000 1.048 1667 K CA 1.327 57.613 56.287 -0.002 0.000 0.930 1667 K CB -0.187 32.312 32.500 -0.003 0.000 0.714 1667 K HN 0.138 nan 8.250 nan 0.000 0.438 1668 R N 0.781 121.281 120.500 -0.000 0.000 2.112 1668 R HA -0.152 4.188 4.340 0.000 0.000 0.242 1668 R C 2.138 178.438 176.300 -0.000 0.000 1.137 1668 R CA 1.695 57.795 56.100 -0.000 0.000 0.944 1668 R CB -0.738 29.563 30.300 0.002 0.000 0.857 1668 R HN 0.113 nan 8.270 nan 0.000 0.435 1669 M N 0.832 120.433 119.600 0.002 0.000 3.023 1669 M HA -0.282 4.198 4.480 0.000 0.000 0.274 1669 M C 1.867 178.165 176.300 -0.002 0.000 1.053 1669 M CA 1.891 57.192 55.300 0.002 0.000 1.063 1669 M CB -0.631 31.972 32.600 0.004 0.000 1.223 1669 M HN 0.026 nan 8.290 nan 0.000 0.530 1670 K N -0.590 119.807 120.400 -0.004 0.000 2.160 1670 K HA -0.146 4.174 4.320 0.000 0.000 0.206 1670 K C 1.933 178.529 176.600 -0.006 0.000 1.047 1670 K CA 1.470 57.753 56.287 -0.007 0.000 0.930 1670 K CB -0.568 31.926 32.500 -0.009 0.000 0.720 1670 K HN 0.219 nan 8.250 nan 0.000 0.450 1671 V N 1.667 121.578 119.914 -0.005 0.000 2.332 1671 V HA -0.254 3.866 4.120 0.000 0.000 0.248 1671 V C 2.103 178.194 176.094 -0.005 0.000 1.055 1671 V CA 1.744 64.041 62.300 -0.005 0.000 1.038 1671 V CB -0.304 31.517 31.823 -0.004 0.000 0.651 1671 V HN 0.282 nan 8.190 nan 0.000 0.450 1672 I N -0.905 119.663 120.570 -0.004 0.000 2.703 1672 I HA 0.054 4.224 4.170 0.000 0.000 0.259 1672 I C 0.459 176.573 176.117 -0.005 0.000 1.151 1672 I CA 0.832 62.129 61.300 -0.005 0.000 1.470 1672 I CB 0.182 38.180 38.000 -0.004 0.000 1.112 1672 I HN 0.301 nan 8.210 nan 0.000 0.437 1673 D N 0.369 120.767 120.400 -0.005 0.000 2.365 1673 D HA 0.032 4.672 4.640 0.000 0.000 0.235 1673 D C 0.842 177.138 176.300 -0.007 0.000 1.368 1673 D CA -0.238 53.759 54.000 -0.005 0.000 1.001 1673 D CB 0.914 41.713 40.800 -0.002 0.000 1.364 1673 D HN 0.258 nan 8.370 nan 0.000 0.577 1674 E N 2.125 122.320 120.200 -0.009 0.000 2.204 1674 E HA -0.175 4.175 4.350 0.000 0.000 0.195 1674 E C 0.053 176.643 176.600 -0.016 0.000 0.990 1674 E CA 0.715 57.108 56.400 -0.012 0.000 0.821 1674 E CB -0.197 29.496 29.700 -0.012 0.000 0.750 1674 E HN 0.427 nan 8.360 nan 0.000 0.477 1675 N N 0.775 119.466 118.700 -0.015 0.000 2.410 1675 N HA 0.118 4.858 4.740 0.000 0.000 0.231 1675 N C -0.224 175.274 175.510 -0.021 0.000 1.172 1675 N CA -0.571 52.467 53.050 -0.020 0.000 0.849 1675 N CB 0.152 38.630 38.487 -0.016 0.000 1.116 1675 N HN 0.137 nan 8.380 nan 0.000 0.485 1676 I N 0.670 121.229 120.570 -0.020 0.000 3.276 1676 I HA 0.173 4.343 4.170 0.000 0.000 0.306 1676 I C 0.058 176.155 176.117 -0.034 0.000 1.060 1676 I CA -0.410 60.879 61.300 -0.018 0.000 1.133 1676 I CB 0.611 38.606 38.000 -0.009 0.000 1.473 1676 I HN -0.002 nan 8.210 nan 0.000 0.649 1677 R N 2.277 122.758 120.500 -0.032 0.000 2.695 1677 R HA 0.458 4.798 4.340 0.000 0.000 0.288 1677 R C -1.894 174.391 176.300 -0.026 0.000 1.344 1677 R CA -0.516 55.552 56.100 -0.054 0.000 1.005 1677 R CB 1.500 31.750 30.300 -0.083 0.000 1.233 1677 R HN 0.329 nan 8.270 nan 0.000 0.442 1678 V N 5.272 125.177 119.914 -0.016 0.000 2.448 1678 V HA 0.508 4.628 4.120 0.000 0.000 0.295 1678 V C 0.228 176.338 176.094 0.027 0.000 1.025 1678 V CA -0.638 61.666 62.300 0.005 0.000 0.859 1678 V CB 2.050 33.878 31.823 0.008 0.000 0.988 1678 V HN 0.564 nan 8.190 nan 0.000 0.431 1679 I N 5.536 126.132 120.570 0.044 0.000 2.392 1679 I HA 0.472 4.643 4.170 0.000 0.000 0.295 1679 I C -0.170 175.992 176.117 0.075 0.000 0.985 1679 I CA -0.399 60.953 61.300 0.087 0.000 1.221 1679 I CB 1.689 39.765 38.000 0.126 0.000 1.366 1679 I HN 0.427 nan 8.210 nan 0.000 0.467 1680 I N 5.737 126.368 120.570 0.101 0.000 2.783 1680 I HA 0.437 4.607 4.170 0.000 0.000 0.312 1680 I C -0.257 175.922 176.117 0.102 0.000 0.988 1680 I CA -0.645 60.706 61.300 0.085 0.000 1.182 1680 I CB 1.483 39.522 38.000 0.065 0.000 1.368 1680 I HN 0.408 nan 8.210 nan 0.000 0.511 1681 M N 3.143 122.801 119.600 0.096 0.000 2.386 1681 M HA 0.533 5.014 4.480 0.000 0.000 0.293 1681 M C -1.053 175.332 176.300 0.143 0.000 1.120 1681 M CA -0.309 55.082 55.300 0.151 0.000 0.909 1681 M CB 2.439 35.156 32.600 0.195 0.000 1.661 1681 M HN 0.526 nan 8.290 nan 0.000 0.452 1682 T N 1.091 115.742 114.554 0.162 0.000 2.983 1682 T HA 0.428 4.778 4.350 0.000 0.000 0.357 1682 T C -1.673 173.080 174.700 0.087 0.000 1.830 1682 T CA -0.825 61.333 62.100 0.097 0.000 1.080 1682 T CB 1.467 70.350 68.868 0.024 0.000 1.675 1682 T HN 0.747 nan 8.240 nan 0.000 0.497 1683 A N 1.499 124.374 122.820 0.092 0.000 2.289 1683 A HA 0.618 4.938 4.320 0.000 0.000 0.298 1683 A C 0.779 178.430 177.584 0.113 0.000 1.208 1683 A CA -0.187 51.934 52.037 0.140 0.000 0.845 1683 A CB -0.194 18.887 19.000 0.135 0.000 1.125 1683 A HN 0.937 nan 8.150 nan 0.000 0.517 1684 Y N 2.813 123.148 120.300 0.058 0.000 2.292 1684 Y HA -0.432 4.118 4.550 0.000 0.000 0.268 1684 Y C 2.533 178.447 175.900 0.024 0.000 1.312 1684 Y CA 2.356 60.478 58.100 0.038 0.000 1.096 1684 Y CB -1.185 37.296 38.460 0.035 0.000 0.900 1684 Y HN 0.928 nan 8.280 nan 0.000 0.528 1685 G N -0.569 108.326 108.800 0.159 0.000 2.960 1685 G HA2 -0.387 3.573 3.960 0.000 0.000 0.269 1685 G HA3 -0.387 3.573 3.960 0.000 0.000 0.269 1685 G C 0.627 175.562 174.900 0.057 0.000 1.073 1685 G CA 1.708 46.863 45.100 0.090 0.000 0.743 1685 G HN 0.490 nan 8.290 nan 0.000 0.661 1686 E N -1.435 118.781 120.200 0.026 0.000 2.317 1686 E HA 0.593 4.943 4.350 0.000 0.000 0.270 1686 E C -0.114 176.464 176.600 -0.036 0.000 0.885 1686 E CA -0.818 55.583 56.400 0.002 0.000 0.760 1686 E CB 1.823 31.523 29.700 -0.001 0.000 1.227 1686 E HN 0.047 nan 8.360 nan 0.000 0.434 1687 L N 2.861 124.059 121.223 -0.043 0.000 2.948 1687 L HA 0.238 4.578 4.340 0.000 0.000 0.259 1687 L C 1.031 177.854 176.870 -0.078 0.000 1.136 1687 L CA 0.358 55.146 54.840 -0.085 0.000 0.959 1687 L CB 0.576 42.587 42.059 -0.081 0.000 1.370 1687 L HN 0.637 nan 8.230 nan 0.000 0.552 1688 D N 0.043 120.414 120.400 -0.047 0.000 2.315 1688 D HA -0.223 4.417 4.640 0.000 0.000 0.211 1688 D C 1.802 178.075 176.300 -0.046 0.000 0.977 1688 D CA 1.423 55.398 54.000 -0.041 0.000 0.894 1688 D CB 0.259 41.044 40.800 -0.024 0.000 0.910 1688 D HN 0.411 nan 8.370 nan 0.000 0.490 1689 M N -0.391 119.178 119.600 -0.052 0.000 2.394 1689 M HA -0.065 4.415 4.480 0.000 0.000 0.266 1689 M C 1.576 177.833 176.300 -0.072 0.000 1.098 1689 M CA 0.529 55.801 55.300 -0.048 0.000 1.149 1689 M CB 0.326 32.904 32.600 -0.036 0.000 1.369 1689 M HN -0.129 nan 8.290 nan 0.000 0.450 1690 I N 0.351 120.854 120.570 -0.112 0.000 2.315 1690 I HA -0.217 3.954 4.170 0.000 0.000 0.248 1690 I C 2.356 178.362 176.117 -0.185 0.000 1.117 1690 I CA 1.190 62.380 61.300 -0.183 0.000 1.404 1690 I CB -0.808 37.018 38.000 -0.291 0.000 1.071 1690 I HN 0.337 nan 8.210 nan 0.000 0.419 1691 Q N 0.939 120.657 119.800 -0.138 0.000 1.946 1691 Q HA -0.190 4.150 4.340 0.000 0.000 0.199 1691 Q C 2.273 178.231 176.000 -0.069 0.000 0.979 1691 Q CA 1.687 57.427 55.803 -0.106 0.000 0.834 1691 Q CB -0.561 28.131 28.738 -0.077 0.000 0.899 1691 Q HN 0.325 nan 8.270 nan 0.000 0.431 1692 E N 0.035 120.204 120.200 -0.052 0.000 2.208 1692 E HA -0.198 4.152 4.350 0.000 0.000 0.202 1692 E C 1.755 178.336 176.600 -0.033 0.000 1.014 1692 E CA 1.649 58.028 56.400 -0.035 0.000 0.819 1692 E CB -0.220 29.463 29.700 -0.029 0.000 0.735 1692 E HN 0.516 nan 8.360 nan 0.000 0.469 1693 S N -0.270 115.406 115.700 -0.040 0.000 2.481 1693 S HA -0.076 4.395 4.470 0.000 0.000 0.231 1693 S C 1.868 176.455 174.600 -0.022 0.000 0.996 1693 S CA 1.069 59.252 58.200 -0.030 0.000 0.942 1693 S CB -0.019 63.162 63.200 -0.032 0.000 0.768 1693 S HN 0.189 nan 8.310 nan 0.000 0.520 1694 K N 1.306 121.688 120.400 -0.030 0.000 2.243 1694 K HA 0.075 4.395 4.320 0.000 0.000 0.201 1694 K C 1.510 178.105 176.600 -0.009 0.000 1.051 1694 K CA 0.869 57.151 56.287 -0.008 0.000 0.970 1694 K CB 0.010 32.504 32.500 -0.010 0.000 0.755 1694 K HN 0.462 nan 8.250 nan 0.000 0.465 1695 E N 0.308 120.499 120.200 -0.016 0.000 2.442 1695 E HA 0.017 4.367 4.350 0.000 0.000 0.195 1695 E C 1.060 177.651 176.600 -0.015 0.000 1.030 1695 E CA 0.141 56.532 56.400 -0.014 0.000 0.869 1695 E CB 0.315 30.006 29.700 -0.015 0.000 0.857 1695 E HN 0.263 nan 8.360 nan 0.000 0.505 1696 L N 0.064 121.278 121.223 -0.015 0.000 2.612 1696 L HA 0.222 4.562 4.340 0.000 0.000 0.230 1696 L C 0.620 177.480 176.870 -0.017 0.000 1.140 1696 L CA 0.028 54.859 54.840 -0.015 0.000 0.896 1696 L CB 0.037 42.088 42.059 -0.013 0.000 1.065 1696 L HN 0.152 nan 8.230 nan 0.000 0.447 1697 G N 1.104 109.893 108.800 -0.018 0.000 2.980 1697 G HA2 0.019 3.979 3.960 0.000 0.000 0.255 1697 G HA3 0.019 3.979 3.960 0.000 0.000 0.255 1697 G C -0.272 174.613 174.900 -0.025 0.000 1.020 1697 G CA -0.246 44.838 45.100 -0.027 0.000 1.230 1697 G HN 0.360 nan 8.290 nan 0.000 0.580 1698 A N 1.777 124.589 122.820 -0.014 0.000 2.360 1698 A HA 0.723 5.043 4.320 0.000 0.000 0.309 1698 A C 1.243 178.831 177.584 0.006 0.000 1.311 1698 A CA -0.435 51.606 52.037 0.006 0.000 0.805 1698 A CB 0.494 19.514 19.000 0.033 0.000 1.144 1698 A HN 1.065 nan 8.150 nan 0.000 0.486 1699 L N 1.538 122.747 121.223 -0.023 0.000 2.357 1699 L HA -0.076 4.264 4.340 0.000 0.000 0.220 1699 L C 1.565 178.484 176.870 0.081 0.000 1.123 1699 L CA 2.569 57.391 54.840 -0.031 0.000 0.782 1699 L CB -1.114 40.875 42.059 -0.116 0.000 0.910 1699 L HN 0.935 nan 8.230 nan 0.000 0.442 1700 T N -2.856 111.727 114.554 0.049 0.000 2.634 1700 T HA 0.362 4.712 4.350 0.000 0.000 0.223 1700 T C -1.923 172.742 174.700 -0.059 0.000 2.250 1700 T CA 0.042 62.082 62.100 -0.101 0.000 0.925 1700 T CB 0.069 68.800 68.868 -0.228 0.000 2.379 1700 T HN 0.490 nan 8.240 nan 0.000 0.333 1701 H N -0.616 118.315 119.070 -0.232 0.000 2.930 1701 H HA 0.531 5.087 4.556 0.000 0.000 0.278 1701 H C -2.150 172.946 175.328 -0.387 0.000 1.185 1701 H CA -0.840 55.107 56.048 -0.168 0.000 1.662 1701 H CB -0.815 28.867 29.762 -0.134 0.000 2.032 1701 H HN 0.492 nan 8.280 nan 0.000 0.496 1702 F N 1.673 121.598 119.950 -0.041 0.000 2.493 1702 F HA 0.761 5.289 4.527 0.000 0.000 0.329 1702 F C 0.314 176.181 175.800 0.111 0.000 1.126 1702 F CA -0.461 57.510 58.000 -0.048 0.000 0.937 1702 F CB 2.285 41.107 39.000 -0.297 0.000 1.146 1702 F HN 0.929 nan 8.300 nan 0.000 0.442 1703 A N 4.212 127.233 122.820 0.334 0.000 2.320 1703 A HA 0.521 4.841 4.320 0.000 0.000 0.287 1703 A C -0.279 177.589 177.584 0.473 0.000 1.181 1703 A CA -0.774 51.443 52.037 0.301 0.000 0.831 1703 A CB 0.207 19.288 19.000 0.134 0.000 1.102 1703 A HN 0.768 nan 8.150 nan 0.000 0.513 1704 K N 3.454 124.103 120.400 0.416 0.000 2.144 1704 K HA 0.478 4.798 4.320 0.000 0.000 0.270 1704 K C -2.528 174.140 176.600 0.113 0.000 1.005 1704 K CA -1.568 54.839 56.287 0.201 0.000 0.932 1704 K CB 0.773 33.316 32.500 0.072 0.000 1.021 1704 K HN 0.396 nan 8.250 nan 0.000 0.462 1705 P HA -0.016 nan 4.420 nan 0.000 0.259 1705 P C -0.707 176.551 177.300 -0.070 0.000 1.635 1705 P CA -0.277 62.741 63.100 -0.136 0.000 1.199 1705 P CB -0.590 31.053 31.700 -0.095 0.000 1.850 1706 F N 0.641 120.657 119.950 0.109 0.000 2.472 1706 F HA 0.423 4.950 4.527 0.000 0.000 0.312 1706 F C 0.546 176.378 175.800 0.054 0.000 1.256 1706 F CA -1.025 57.054 58.000 0.133 0.000 1.275 1706 F CB -0.256 38.855 39.000 0.185 0.000 1.228 1706 F HN 0.073 nan 8.300 nan 0.000 0.567 1707 D N -0.489 120.140 120.400 0.381 0.000 2.385 1707 D HA 0.329 4.970 4.640 0.000 0.000 0.254 1707 D C 1.037 177.454 176.300 0.196 0.000 1.053 1707 D CA -0.583 53.527 54.000 0.184 0.000 0.992 1707 D CB 1.005 41.874 40.800 0.115 0.000 1.145 1707 D HN 0.363 nan 8.370 nan 0.000 0.523 1708 I N 0.718 121.323 120.570 0.057 0.000 2.146 1708 I HA -0.156 4.014 4.170 0.000 0.000 0.231 1708 I C 1.574 177.658 176.117 -0.055 0.000 1.063 1708 I CA 1.030 62.323 61.300 -0.012 0.000 1.340 1708 I CB -1.027 36.933 38.000 -0.066 0.000 1.100 1708 I HN 0.556 nan 8.210 nan 0.000 0.403 1709 D N 1.065 121.439 120.400 -0.043 0.000 2.170 1709 D HA -0.232 4.408 4.640 0.000 0.000 0.193 1709 D C 1.875 178.152 176.300 -0.038 0.000 1.004 1709 D CA 1.329 55.305 54.000 -0.040 0.000 0.860 1709 D CB -0.251 40.538 40.800 -0.019 0.000 0.931 1709 D HN 0.406 nan 8.370 nan 0.000 0.448 1710 E N 0.397 120.589 120.200 -0.015 0.000 2.097 1710 E HA -0.154 4.196 4.350 0.000 0.000 0.196 1710 E C 2.217 178.721 176.600 -0.161 0.000 1.000 1710 E CA 0.423 56.831 56.400 0.014 0.000 0.804 1710 E CB -0.135 29.643 29.700 0.131 0.000 0.740 1710 E HN 0.314 nan 8.360 nan 0.000 0.454 1711 I N 0.585 120.921 120.570 -0.390 0.000 2.852 1711 I HA -0.079 4.092 4.170 0.000 0.000 0.264 1711 I C 2.086 178.087 176.117 -0.195 0.000 1.179 1711 I CA 0.458 61.359 61.300 -0.666 0.000 1.480 1711 I CB -0.367 37.146 38.000 -0.812 0.000 1.111 1711 I HN -0.039 nan 8.210 nan 0.000 0.441 1712 R N 0.544 120.998 120.500 -0.076 0.000 2.339 1712 R HA -0.115 4.225 4.340 0.000 0.000 0.199 1712 R C 0.978 177.271 176.300 -0.012 0.000 1.018 1712 R CA 0.728 56.849 56.100 0.035 0.000 1.036 1712 R CB 0.150 30.407 30.300 -0.073 0.000 0.899 1712 R HN 0.307 nan 8.270 nan 0.000 0.473 1713 D N -0.438 119.920 120.400 -0.070 0.000 3.012 1713 D HA 0.109 4.749 4.640 0.000 0.000 0.284 1713 D C 1.641 177.845 176.300 -0.161 0.000 1.259 1713 D CA 1.141 55.095 54.000 -0.078 0.000 1.036 1713 D CB -0.669 40.105 40.800 -0.043 0.000 1.167 1713 D HN 0.096 nan 8.370 nan 0.000 0.429 1714 A N 1.196 123.917 122.820 -0.164 0.000 2.038 1714 A HA -0.253 4.067 4.320 0.000 0.000 0.224 1714 A C 2.329 179.533 177.584 -0.633 0.000 1.190 1714 A CA 3.005 54.856 52.037 -0.309 0.000 0.668 1714 A CB -1.110 17.923 19.000 0.055 0.000 0.820 1714 A HN 0.264 nan 8.150 nan 0.000 0.474 1715 V N -3.129 116.572 119.914 -0.354 0.000 2.331 1715 V HA -0.106 4.014 4.120 0.000 0.000 0.242 1715 V C 2.002 178.002 176.094 -0.157 0.000 1.034 1715 V CA 1.873 64.006 62.300 -0.279 0.000 1.027 1715 V CB -1.014 30.556 31.823 -0.422 0.000 0.667 1715 V HN 0.446 nan 8.190 nan 0.000 0.457 1716 K N 0.861 121.204 120.400 -0.094 0.000 2.211 1716 K HA -0.190 4.130 4.320 0.000 0.000 0.204 1716 K C 2.261 178.842 176.600 -0.031 0.000 1.047 1716 K CA 1.720 58.023 56.287 0.027 0.000 0.935 1716 K CB -0.284 32.243 32.500 0.044 0.000 0.728 1716 K HN 0.608 nan 8.250 nan 0.000 0.452 1717 K N 0.549 120.839 120.400 -0.184 0.000 2.209 1717 K HA -0.154 4.166 4.320 0.000 0.000 0.204 1717 K C 0.194 176.747 176.600 -0.078 0.000 1.048 1717 K CA 1.222 57.381 56.287 -0.213 0.000 0.940 1717 K CB 0.109 32.349 32.500 -0.433 0.000 0.729 1717 K HN 0.089 nan 8.250 nan 0.000 0.451 1718 Y N 1.072 121.391 120.300 0.032 0.000 2.781 1718 Y HA 0.270 4.820 4.550 0.000 0.000 0.326 1718 Y C -0.260 175.670 175.900 0.050 0.000 1.019 1718 Y CA -1.215 56.902 58.100 0.028 0.000 1.372 1718 Y CB -0.238 38.229 38.460 0.012 0.000 1.260 1718 Y HN -0.033 nan 8.280 nan 0.000 0.546 1719 L N 3.713 125.033 121.223 0.162 0.000 2.500 1719 L HA 0.259 4.599 4.340 0.000 0.000 0.272 1719 L C -1.955 174.968 176.870 0.087 0.000 1.149 1719 L CA -1.571 53.349 54.840 0.132 0.000 0.897 1719 L CB 0.616 42.732 42.059 0.094 0.000 1.178 1719 L HN 0.114 nan 8.230 nan 0.000 0.473 1720 P HA -0.059 nan 4.420 nan 0.000 0.258 1720 P C -0.653 176.655 177.300 0.014 0.000 1.136 1720 P CA 0.833 63.948 63.100 0.025 0.000 0.761 1720 P CB 0.315 32.005 31.700 -0.017 0.000 0.724 1721 L N 0.000 121.234 121.223 0.018 0.000 2.949 1721 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1721 L CA 0.000 54.847 54.840 0.012 0.000 0.813 1721 L CB 0.000 42.071 42.059 0.019 0.000 0.961 1721 L HN 0.000 nan 8.230 nan 0.000 0.502