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 1f51_1_G DATA FIRST_RESID 1603 DATA SEQUENCE NEKILIVDDQ SGIRILLNEV FNKEGYQTFQ AANGLQALDI VTKERPDLVL DATA SEQUENCE LDMKIPGMDG 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 0.000 175.568 175.510 0.097 0.000 1.280 1603 N CA 0.000 53.069 53.050 0.033 0.000 0.885 1603 N CB 0.000 38.510 38.487 0.038 0.000 1.341 1604 E N 0.143 120.460 120.200 0.195 0.000 2.372 1604 E HA 0.332 4.682 4.350 0.000 0.000 0.279 1604 E C -1.344 175.400 176.600 0.240 0.000 0.946 1604 E CA -0.615 55.930 56.400 0.241 0.000 0.769 1604 E CB 1.941 31.860 29.700 0.366 0.000 1.230 1604 E HN 0.603 nan 8.360 nan 0.000 0.442 1605 K N 2.440 122.940 120.400 0.168 0.000 2.201 1605 K HA 0.568 4.888 4.320 0.000 0.000 0.278 1605 K C -0.386 176.264 176.600 0.084 0.000 1.027 1605 K CA -0.067 56.329 56.287 0.182 0.000 0.909 1605 K CB 0.960 33.585 32.500 0.207 0.000 1.062 1605 K HN 0.307 nan 8.250 nan 0.000 0.465 1606 I N 4.139 124.768 120.570 0.098 0.000 2.548 1606 I HA 0.172 4.342 4.170 0.000 0.000 0.287 1606 I C -1.137 175.028 176.117 0.081 0.000 1.103 1606 I CA -1.096 60.206 61.300 0.002 0.000 1.049 1606 I CB 1.617 39.520 38.000 -0.162 0.000 1.232 1606 I HN 0.443 nan 8.210 nan 0.000 0.429 1607 L N 7.863 129.127 121.223 0.068 0.000 2.400 1607 L HA 0.712 5.052 4.340 0.000 0.000 0.264 1607 L C -1.053 175.847 176.870 0.050 0.000 1.061 1607 L CA -0.177 54.722 54.840 0.097 0.000 0.799 1607 L CB 1.284 43.392 42.059 0.081 0.000 1.240 1607 L HN 0.330 nan 8.230 nan 0.000 0.461 1608 I N 2.791 123.398 120.570 0.062 0.000 2.692 1608 I HA 0.321 4.491 4.170 0.000 0.000 0.293 1608 I C -1.051 175.095 176.117 0.049 0.000 1.200 1608 I CA -0.451 60.876 61.300 0.046 0.000 1.036 1608 I CB 1.786 39.819 38.000 0.055 0.000 1.258 1608 I HN 0.292 nan 8.210 nan 0.000 0.421 1609 V N 4.322 124.261 119.914 0.042 0.000 2.462 1609 V HA 0.281 4.401 4.120 0.000 0.000 0.257 1609 V C -0.440 175.683 176.094 0.048 0.000 0.944 1609 V CA -0.352 61.974 62.300 0.043 0.000 0.903 1609 V CB 1.235 33.078 31.823 0.033 0.000 1.128 1609 V HN 0.736 nan 8.190 nan 0.000 0.486 1610 D N 1.517 121.951 120.400 0.057 0.000 2.326 1610 D HA 0.249 4.889 4.640 0.000 0.000 0.248 1610 D C 0.263 176.598 176.300 0.058 0.000 1.001 1610 D CA -0.274 53.766 54.000 0.067 0.000 0.961 1610 D CB 2.729 43.583 40.800 0.090 0.000 1.183 1610 D HN 0.466 nan 8.370 nan 0.000 0.502 1611 D N 0.761 121.194 120.400 0.056 0.000 2.360 1611 D HA -0.070 4.570 4.640 0.000 0.000 0.210 1611 D C 0.196 176.525 176.300 0.048 0.000 1.047 1611 D CA 0.006 54.034 54.000 0.046 0.000 0.854 1611 D CB 0.297 41.121 40.800 0.039 0.000 0.936 1611 D HN 0.105 nan 8.370 nan 0.000 0.514 1612 Q N 0.897 120.733 119.800 0.060 0.000 2.322 1612 Q HA 0.273 4.613 4.340 0.000 0.000 0.256 1612 Q C 0.558 176.596 176.000 0.063 0.000 0.960 1612 Q CA -0.189 55.651 55.803 0.062 0.000 0.934 1612 Q CB 1.529 30.315 28.738 0.079 0.000 1.200 1612 Q HN -0.122 nan 8.270 nan 0.000 0.435 1613 S N 2.357 118.086 115.700 0.049 0.000 2.459 1613 S HA -0.137 4.333 4.470 0.000 0.000 0.204 1613 S C 1.631 176.260 174.600 0.047 0.000 1.102 1613 S CA 1.060 59.285 58.200 0.043 0.000 1.258 1613 S CB -0.959 62.260 63.200 0.032 0.000 1.033 1613 S HN 0.995 nan 8.310 nan 0.000 0.398 1614 G N 1.944 110.768 108.800 0.041 0.000 2.984 1614 G HA2 -0.363 3.597 3.960 0.000 0.000 0.239 1614 G HA3 -0.363 3.597 3.960 0.000 0.000 0.239 1614 G C 1.226 176.159 174.900 0.056 0.000 1.090 1614 G CA 1.911 47.036 45.100 0.042 0.000 0.731 1614 G HN 0.494 nan 8.290 nan 0.000 0.659 1615 I N -0.364 120.257 120.570 0.085 0.000 2.094 1615 I HA -0.092 4.078 4.170 0.000 0.000 0.234 1615 I C 2.783 178.938 176.117 0.063 0.000 1.063 1615 I CA 1.517 62.888 61.300 0.118 0.000 1.328 1615 I CB -0.449 37.665 38.000 0.190 0.000 1.058 1615 I HN 0.114 nan 8.210 nan 0.000 0.400 1616 R N 1.020 121.557 120.500 0.062 0.000 2.133 1616 R HA -0.203 4.137 4.340 0.000 0.000 0.247 1616 R C 2.217 178.535 176.300 0.031 0.000 1.151 1616 R CA 1.738 57.865 56.100 0.046 0.000 0.971 1616 R CB -0.304 30.026 30.300 0.049 0.000 0.866 1616 R HN 0.358 nan 8.270 nan 0.000 0.447 1617 I N -0.132 120.454 120.570 0.027 0.000 2.193 1617 I HA -0.262 3.908 4.170 0.000 0.000 0.240 1617 I C 2.299 178.413 176.117 -0.005 0.000 1.084 1617 I CA 0.947 62.255 61.300 0.012 0.000 1.365 1617 I CB -0.187 37.822 38.000 0.014 0.000 1.064 1617 I HN 0.259 nan 8.210 nan 0.000 0.410 1618 L N 0.558 121.780 121.223 -0.001 0.000 2.187 1618 L HA -0.225 4.115 4.340 0.000 0.000 0.213 1618 L C 2.389 179.206 176.870 -0.088 0.000 1.100 1618 L CA 1.233 56.055 54.840 -0.029 0.000 0.765 1618 L CB -0.083 41.980 42.059 0.006 0.000 0.904 1618 L HN 0.252 nan 8.230 nan 0.000 0.437 1619 L N -0.703 120.483 121.223 -0.063 0.000 2.093 1619 L HA -0.224 4.116 4.340 0.000 0.000 0.208 1619 L C 2.267 179.103 176.870 -0.058 0.000 1.085 1619 L CA 0.924 55.712 54.840 -0.086 0.000 0.755 1619 L CB -0.733 41.347 42.059 0.034 0.000 0.904 1619 L HN 0.376 nan 8.230 nan 0.000 0.435 1620 N N 0.460 119.149 118.700 -0.019 0.000 2.021 1620 N HA -0.265 4.475 4.740 0.000 0.000 0.198 1620 N C 1.667 177.154 175.510 -0.038 0.000 1.041 1620 N CA 1.898 54.944 53.050 -0.006 0.000 0.862 1620 N CB -0.167 38.309 38.487 -0.018 0.000 1.048 1620 N HN 0.368 nan 8.380 nan 0.000 0.427 1621 E N 0.607 120.759 120.200 -0.080 0.000 2.013 1621 E HA -0.153 4.197 4.350 0.000 0.000 0.202 1621 E C 1.858 178.354 176.600 -0.173 0.000 1.018 1621 E CA 2.324 58.663 56.400 -0.102 0.000 0.834 1621 E CB -0.732 28.911 29.700 -0.095 0.000 0.770 1621 E HN 0.120 nan 8.360 nan 0.000 0.459 1622 V N -0.390 119.312 119.914 -0.352 0.000 2.363 1622 V HA -0.241 3.879 4.120 0.000 0.000 0.254 1622 V C 1.415 177.188 176.094 -0.534 0.000 1.074 1622 V CA 2.099 64.036 62.300 -0.605 0.000 1.069 1622 V CB -0.882 30.236 31.823 -1.175 0.000 0.659 1622 V HN 0.293 nan 8.190 nan 0.000 0.455 1623 F N -0.136 119.845 119.950 0.051 0.000 2.908 1623 F HA 0.423 4.950 4.527 0.000 0.000 0.328 1623 F C 1.165 177.035 175.800 0.117 0.000 1.211 1623 F CA -0.858 57.220 58.000 0.130 0.000 1.291 1623 F CB -0.724 38.345 39.000 0.114 0.000 0.962 1623 F HN 0.022 nan 8.300 nan 0.000 0.505 1624 N N 0.130 118.909 118.700 0.133 0.000 2.397 1624 N HA 0.079 4.819 4.740 0.000 0.000 0.190 1624 N C 1.511 177.032 175.510 0.020 0.000 1.099 1624 N CA 0.605 53.693 53.050 0.063 0.000 0.876 1624 N CB 0.389 38.881 38.487 0.007 0.000 1.143 1624 N HN 0.064 nan 8.380 nan 0.000 0.468 1625 K N -0.130 120.279 120.400 0.015 0.000 2.353 1625 K HA 0.223 4.543 4.320 0.000 0.000 0.195 1625 K C 0.501 177.074 176.600 -0.046 0.000 1.031 1625 K CA 0.201 56.475 56.287 -0.021 0.000 1.079 1625 K CB 0.577 33.065 32.500 -0.020 0.000 0.857 1625 K HN -0.010 nan 8.250 nan 0.000 0.535 1626 E N -0.021 120.167 120.200 -0.019 0.000 2.511 1626 E HA 0.013 4.364 4.350 0.000 0.000 0.196 1626 E C 0.652 176.948 176.600 -0.507 0.000 1.066 1626 E CA 0.526 56.857 56.400 -0.115 0.000 0.871 1626 E CB 0.542 30.348 29.700 0.177 0.000 0.863 1626 E HN 0.437 nan 8.360 nan 0.000 0.520 1627 G N 0.711 109.278 108.800 -0.388 0.000 2.140 1627 G HA2 -0.253 3.707 3.960 0.000 0.000 0.211 1627 G HA3 -0.253 3.707 3.960 0.000 0.000 0.211 1627 G C -0.337 174.278 174.900 -0.475 0.000 1.013 1627 G CA -0.020 44.834 45.100 -0.409 0.000 0.705 1627 G HN 0.141 nan 8.290 nan 0.000 0.508 1628 Y N -0.373 119.951 120.300 0.040 0.000 2.602 1628 Y HA 0.701 5.251 4.550 0.000 0.000 0.330 1628 Y C 0.750 176.660 175.900 0.017 0.000 1.114 1628 Y CA -1.076 57.045 58.100 0.034 0.000 1.182 1628 Y CB 0.948 39.433 38.460 0.041 0.000 1.305 1628 Y HN 0.148 nan 8.280 nan 0.000 0.502 1629 Q N 1.028 120.955 119.800 0.212 0.000 2.257 1629 Q HA 0.381 4.721 4.340 0.000 0.000 0.255 1629 Q C -0.809 175.217 176.000 0.043 0.000 0.920 1629 Q CA -0.597 55.240 55.803 0.057 0.000 0.927 1629 Q CB 1.495 30.293 28.738 0.099 0.000 1.229 1629 Q HN 0.757 nan 8.270 nan 0.000 0.433 1630 T N -0.116 114.373 114.554 -0.109 0.000 2.977 1630 T HA 0.480 4.830 4.350 0.000 0.000 0.346 1630 T C -0.584 174.005 174.700 -0.185 0.000 1.140 1630 T CA -0.561 61.510 62.100 -0.048 0.000 1.040 1630 T CB -0.223 68.660 68.868 0.025 0.000 1.046 1630 T HN 0.211 nan 8.240 nan 0.000 0.494 1631 F N 2.685 122.658 119.950 0.039 0.000 2.404 1631 F HA 0.373 4.900 4.527 0.000 0.000 0.358 1631 F C 1.206 177.021 175.800 0.025 0.000 1.120 1631 F CA -0.633 57.384 58.000 0.027 0.000 1.144 1631 F CB 1.066 40.076 39.000 0.018 0.000 1.133 1631 F HN 0.482 nan 8.300 nan 0.000 0.495 1632 Q N 2.104 121.988 119.800 0.139 0.000 2.318 1632 Q HA 0.802 5.142 4.340 0.000 0.000 0.222 1632 Q C -0.658 175.408 176.000 0.110 0.000 1.003 1632 Q CA -0.859 55.004 55.803 0.100 0.000 0.936 1632 Q CB 1.639 30.413 28.738 0.059 0.000 1.204 1632 Q HN 0.745 nan 8.270 nan 0.000 0.524 1633 A N -0.547 122.320 122.820 0.078 0.000 2.573 1633 A HA 0.570 4.890 4.320 0.000 0.000 0.299 1633 A C -0.670 176.944 177.584 0.050 0.000 1.060 1633 A CA 0.038 52.113 52.037 0.064 0.000 0.736 1633 A CB 0.742 19.778 19.000 0.061 0.000 1.280 1633 A HN 0.692 nan 8.150 nan 0.000 0.401 1634 A N 1.968 124.814 122.820 0.043 0.000 1.993 1634 A HA 0.412 4.732 4.320 0.000 0.000 0.207 1634 A C 0.814 178.417 177.584 0.033 0.000 1.224 1634 A CA 1.516 53.576 52.037 0.038 0.000 0.749 1634 A CB -0.256 18.765 19.000 0.035 0.000 0.884 1634 A HN 1.379 nan 8.150 nan 0.000 0.467 1635 N N -2.791 115.926 118.700 0.028 0.000 3.002 1635 N HA 0.483 5.223 4.740 0.000 0.000 0.331 1635 N C 1.219 176.740 175.510 0.018 0.000 1.384 1635 N CA 0.087 53.150 53.050 0.022 0.000 0.780 1635 N CB -0.035 38.464 38.487 0.019 0.000 1.492 1635 N HN -0.036 nan 8.380 nan 0.000 0.608 1636 G N -0.110 108.699 108.800 0.014 0.000 2.529 1636 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 1636 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 1636 G C 1.146 176.049 174.900 0.006 0.000 1.177 1636 G CA 1.060 46.165 45.100 0.009 0.000 0.773 1636 G HN 0.420 nan 8.290 nan 0.000 0.573 1637 L N -0.216 121.011 121.223 0.006 0.000 2.044 1637 L HA -0.097 4.243 4.340 0.000 0.000 0.205 1637 L C 3.261 180.133 176.870 0.003 0.000 1.075 1637 L CA 1.112 55.954 54.840 0.002 0.000 0.747 1637 L CB -0.582 41.479 42.059 0.003 0.000 0.903 1637 L HN 0.332 nan 8.230 nan 0.000 0.435 1638 Q N -0.111 119.696 119.800 0.012 0.000 2.065 1638 Q HA -0.338 4.002 4.340 0.000 0.000 0.213 1638 Q C 2.281 178.288 176.000 0.012 0.000 1.012 1638 Q CA 2.287 58.101 55.803 0.018 0.000 0.876 1638 Q CB -0.510 28.246 28.738 0.030 0.000 0.954 1638 Q HN 0.604 nan 8.270 nan 0.000 0.413 1639 A N 0.623 123.450 122.820 0.011 0.000 1.858 1639 A HA -0.179 4.141 4.320 0.000 0.000 0.216 1639 A C 2.133 179.707 177.584 -0.016 0.000 1.190 1639 A CA 1.318 53.357 52.037 0.002 0.000 0.617 1639 A CB -0.716 18.287 19.000 0.004 0.000 0.827 1639 A HN 0.226 nan 8.150 nan 0.000 0.443 1640 L N 0.693 121.908 121.223 -0.014 0.000 1.951 1640 L HA -0.273 4.067 4.340 0.000 0.000 0.222 1640 L C 2.167 179.018 176.870 -0.032 0.000 1.078 1640 L CA 2.550 57.377 54.840 -0.021 0.000 0.778 1640 L CB -0.907 41.143 42.059 -0.014 0.000 0.893 1640 L HN 0.444 nan 8.230 nan 0.000 0.436 1641 D N -0.876 119.508 120.400 -0.028 0.000 2.178 1641 D HA -0.145 4.495 4.640 0.000 0.000 0.201 1641 D C 2.384 178.647 176.300 -0.061 0.000 0.980 1641 D CA 1.324 55.303 54.000 -0.036 0.000 0.842 1641 D CB -0.010 40.777 40.800 -0.022 0.000 0.948 1641 D HN 0.385 nan 8.370 nan 0.000 0.472 1642 I N 0.675 121.206 120.570 -0.065 0.000 2.286 1642 I HA -0.188 3.982 4.170 0.000 0.000 0.245 1642 I C 2.509 178.528 176.117 -0.163 0.000 1.104 1642 I CA 0.471 61.696 61.300 -0.124 0.000 1.397 1642 I CB -0.137 37.817 38.000 -0.076 0.000 1.072 1642 I HN -0.159 nan 8.210 nan 0.000 0.417 1643 V N 0.822 120.675 119.914 -0.102 0.000 2.469 1643 V HA -0.270 3.850 4.120 0.000 0.000 0.251 1643 V C 2.398 178.435 176.094 -0.094 0.000 1.064 1643 V CA 2.364 64.608 62.300 -0.094 0.000 1.066 1643 V CB -0.860 30.928 31.823 -0.058 0.000 0.667 1643 V HN 0.502 nan 8.190 nan 0.000 0.461 1644 T N -0.487 114.018 114.554 -0.082 0.000 2.684 1644 T HA -0.152 4.198 4.350 0.000 0.000 0.253 1644 T C 1.935 176.582 174.700 -0.087 0.000 1.057 1644 T CA 1.425 63.483 62.100 -0.069 0.000 1.162 1644 T CB -0.228 68.609 68.868 -0.051 0.000 0.868 1644 T HN 0.422 nan 8.240 nan 0.000 0.409 1645 K N 0.746 121.088 120.400 -0.097 0.000 2.103 1645 K HA -0.164 4.156 4.320 0.000 0.000 0.207 1645 K C 1.714 178.216 176.600 -0.164 0.000 1.048 1645 K CA 1.393 57.615 56.287 -0.108 0.000 0.930 1645 K CB 0.093 32.534 32.500 -0.097 0.000 0.716 1645 K HN 0.170 nan 8.250 nan 0.000 0.444 1646 E N 0.235 120.282 120.200 -0.254 0.000 2.473 1646 E HA 0.041 4.391 4.350 0.000 0.000 0.204 1646 E C -0.368 176.077 176.600 -0.258 0.000 0.994 1646 E CA -0.126 56.046 56.400 -0.381 0.000 0.945 1646 E CB 0.392 29.561 29.700 -0.885 0.000 0.990 1646 E HN 0.189 nan 8.360 nan 0.000 0.493 1647 R N 1.788 122.183 120.500 -0.175 0.000 2.533 1647 R HA -0.146 4.194 4.340 0.000 0.000 0.280 1647 R C -2.447 173.801 176.300 -0.087 0.000 0.989 1647 R CA 0.168 56.203 56.100 -0.108 0.000 0.864 1647 R CB -0.621 29.634 30.300 -0.075 0.000 2.274 1647 R HN 0.126 nan 8.270 nan 0.000 0.522 1648 P HA 0.166 nan 4.420 nan 0.000 0.280 1648 P C -0.780 176.501 177.300 -0.033 0.000 1.272 1648 P CA -0.282 62.795 63.100 -0.037 0.000 0.819 1648 P CB 0.827 32.511 31.700 -0.026 0.000 1.122 1649 D N -0.014 120.369 120.400 -0.029 0.000 2.720 1649 D HA 0.325 4.965 4.640 0.000 0.000 0.285 1649 D C 0.006 176.258 176.300 -0.080 0.000 1.359 1649 D CA -0.023 53.951 54.000 -0.044 0.000 0.818 1649 D CB 0.467 41.253 40.800 -0.023 0.000 1.108 1649 D HN 0.236 nan 8.370 nan 0.000 0.474 1650 L N 0.189 121.355 121.223 -0.095 0.000 4.439 1650 L HA 0.084 4.424 4.340 0.000 0.000 0.261 1650 L C -2.300 174.503 176.870 -0.111 0.000 1.052 1650 L CA -0.435 54.323 54.840 -0.137 0.000 1.191 1650 L CB 1.295 43.236 42.059 -0.197 0.000 1.969 1650 L HN -0.222 nan 8.230 nan 0.000 0.580 1651 V N 5.132 124.986 119.914 -0.100 0.000 2.495 1651 V HA 0.556 4.676 4.120 0.000 0.000 0.298 1651 V C -0.537 175.519 176.094 -0.064 0.000 1.031 1651 V CA -0.562 61.700 62.300 -0.064 0.000 0.871 1651 V CB 1.898 33.694 31.823 -0.045 0.000 0.988 1651 V HN 0.483 nan 8.190 nan 0.000 0.432 1652 L N 5.783 126.979 121.223 -0.045 0.000 2.319 1652 L HA 0.740 5.080 4.340 0.000 0.000 0.281 1652 L C -0.561 176.312 176.870 0.006 0.000 1.005 1652 L CA 0.115 54.938 54.840 -0.028 0.000 0.828 1652 L CB 1.421 43.452 42.059 -0.047 0.000 1.227 1652 L HN 0.722 nan 8.230 nan 0.000 0.415 1653 L N 2.241 123.478 121.223 0.024 0.000 2.341 1653 L HA 0.753 5.093 4.340 0.000 0.000 0.254 1653 L C -1.374 175.533 176.870 0.062 0.000 1.040 1653 L CA -0.463 54.400 54.840 0.038 0.000 0.837 1653 L CB 2.362 44.437 42.059 0.026 0.000 1.425 1653 L HN 0.471 nan 8.230 nan 0.000 0.414 1654 D N 1.847 122.286 120.400 0.065 0.000 2.414 1654 D HA 0.311 4.951 4.640 0.000 0.000 0.232 1654 D C 0.859 177.195 176.300 0.060 0.000 1.070 1654 D CA -0.421 53.627 54.000 0.080 0.000 0.839 1654 D CB 1.133 41.986 40.800 0.089 0.000 1.079 1654 D HN 0.574 nan 8.370 nan 0.000 0.521 1655 M N 2.035 121.672 119.600 0.060 0.000 2.435 1655 M HA -0.107 4.373 4.480 0.000 0.000 0.262 1655 M C 0.386 176.707 176.300 0.035 0.000 1.065 1655 M CA 1.237 56.562 55.300 0.042 0.000 1.076 1655 M CB -0.461 32.162 32.600 0.039 0.000 1.403 1655 M HN 0.358 nan 8.290 nan 0.000 0.454 1656 K N 0.841 121.267 120.400 0.043 0.000 2.598 1656 K HA 0.426 4.746 4.320 0.000 0.000 0.226 1656 K C -0.623 175.999 176.600 0.037 0.000 1.156 1656 K CA -0.143 56.166 56.287 0.036 0.000 1.122 1656 K CB 0.414 32.937 32.500 0.039 0.000 1.739 1656 K HN 0.184 nan 8.250 nan 0.000 0.472 1657 I N 4.186 124.775 120.570 0.032 0.000 2.304 1657 I HA 0.151 4.321 4.170 0.000 0.000 0.291 1657 I C -1.835 174.296 176.117 0.024 0.000 1.018 1657 I CA -2.377 58.941 61.300 0.030 0.000 1.260 1657 I CB 1.015 39.032 38.000 0.029 0.000 1.390 1657 I HN 0.156 nan 8.210 nan 0.000 0.475 1658 P HA 0.097 nan 4.420 nan 0.000 0.265 1658 P C 0.562 177.872 177.300 0.016 0.000 1.222 1658 P CA 0.682 63.794 63.100 0.019 0.000 0.767 1658 P CB 1.061 32.772 31.700 0.019 0.000 0.801 1659 G N 3.064 111.872 108.800 0.013 0.000 3.426 1659 G HA2 -0.139 3.822 3.960 0.000 0.000 0.196 1659 G HA3 -0.139 3.822 3.960 0.000 0.000 0.196 1659 G C -0.314 174.592 174.900 0.009 0.000 1.763 1659 G CA -0.273 44.833 45.100 0.011 0.000 1.210 1659 G HN 0.566 nan 8.290 nan 0.000 0.472 1660 M N 2.369 121.975 119.600 0.010 0.000 2.602 1660 M HA 0.515 4.996 4.480 0.000 0.000 0.312 1660 M C -1.217 175.088 176.300 0.008 0.000 1.181 1660 M CA -0.557 54.748 55.300 0.008 0.000 0.910 1660 M CB 1.602 34.206 32.600 0.007 0.000 1.723 1660 M HN 0.589 nan 8.290 nan 0.000 0.459 1661 D N 0.368 120.771 120.400 0.006 0.000 2.302 1661 D HA 0.391 5.031 4.640 0.000 0.000 0.248 1661 D C 1.120 177.423 176.300 0.006 0.000 1.094 1661 D CA -0.342 53.662 54.000 0.006 0.000 0.897 1661 D CB 0.834 41.635 40.800 0.002 0.000 1.200 1661 D HN 0.709 nan 8.370 nan 0.000 0.429 1662 G N 1.854 110.659 108.800 0.008 0.000 2.471 1662 G HA2 -0.154 3.806 3.960 0.000 0.000 0.219 1662 G HA3 -0.154 3.806 3.960 0.000 0.000 0.219 1662 G C 1.194 176.096 174.900 0.003 0.000 1.125 1662 G CA 0.240 45.345 45.100 0.009 0.000 0.775 1662 G HN 0.542 nan 8.290 nan 0.000 0.548 1663 I N 0.560 121.129 120.570 -0.002 0.000 2.277 1663 I HA -0.007 4.163 4.170 0.000 0.000 0.243 1663 I C 2.553 178.665 176.117 -0.008 0.000 1.094 1663 I CA 1.085 62.380 61.300 -0.008 0.000 1.393 1663 I CB -0.540 37.453 38.000 -0.011 0.000 1.078 1663 I HN 0.182 nan 8.210 nan 0.000 0.417 1664 E N 1.506 121.702 120.200 -0.006 0.000 2.072 1664 E HA -0.198 4.152 4.350 0.000 0.000 0.191 1664 E C 1.903 178.499 176.600 -0.007 0.000 0.985 1664 E CA 1.060 57.456 56.400 -0.007 0.000 0.801 1664 E CB -0.428 29.269 29.700 -0.005 0.000 0.750 1664 E HN 0.254 nan 8.360 nan 0.000 0.452 1665 I N 0.463 121.031 120.570 -0.004 0.000 3.083 1665 I HA -0.077 4.093 4.170 0.000 0.000 0.273 1665 I C 1.826 177.939 176.117 -0.006 0.000 1.297 1665 I CA 0.628 61.926 61.300 -0.003 0.000 1.452 1665 I CB -0.112 37.889 38.000 0.002 0.000 1.078 1665 I HN 0.266 nan 8.210 nan 0.000 0.484 1666 L N -0.968 120.250 121.223 -0.008 0.000 2.265 1666 L HA 0.011 4.351 4.340 0.000 0.000 0.195 1666 L C 2.406 179.267 176.870 -0.016 0.000 1.083 1666 L CA 0.452 55.284 54.840 -0.013 0.000 0.798 1666 L CB -0.424 41.627 42.059 -0.013 0.000 0.989 1666 L HN -0.065 nan 8.230 nan 0.000 0.472 1667 K N 0.117 120.508 120.400 -0.015 0.000 2.015 1667 K HA -0.261 4.059 4.320 0.000 0.000 0.216 1667 K C 2.111 178.701 176.600 -0.016 0.000 1.052 1667 K CA 2.096 58.373 56.287 -0.016 0.000 0.937 1667 K CB -0.259 32.233 32.500 -0.015 0.000 0.719 1667 K HN 0.238 nan 8.250 nan 0.000 0.446 1668 R N 0.228 120.720 120.500 -0.014 0.000 2.211 1668 R HA -0.103 4.237 4.340 0.000 0.000 0.240 1668 R C 2.239 178.529 176.300 -0.017 0.000 1.144 1668 R CA 1.354 57.446 56.100 -0.014 0.000 0.992 1668 R CB -0.101 30.192 30.300 -0.012 0.000 0.869 1668 R HN 0.283 nan 8.270 nan 0.000 0.462 1669 M N -0.441 119.148 119.600 -0.018 0.000 2.216 1669 M HA -0.090 4.390 4.480 0.000 0.000 0.264 1669 M C 2.007 178.293 176.300 -0.025 0.000 1.080 1669 M CA 1.115 56.401 55.300 -0.022 0.000 1.153 1669 M CB 0.035 32.621 32.600 -0.023 0.000 1.356 1669 M HN -0.155 nan 8.290 nan 0.000 0.432 1670 K N 0.499 120.885 120.400 -0.024 0.000 2.113 1670 K HA -0.137 4.183 4.320 0.000 0.000 0.208 1670 K C 1.799 178.385 176.600 -0.023 0.000 1.047 1670 K CA 1.251 57.523 56.287 -0.025 0.000 0.928 1670 K CB -0.744 31.742 32.500 -0.023 0.000 0.716 1670 K HN 0.226 nan 8.250 nan 0.000 0.446 1671 V N 1.505 121.407 119.914 -0.020 0.000 2.324 1671 V HA -0.274 3.846 4.120 0.000 0.000 0.250 1671 V C 2.317 178.399 176.094 -0.020 0.000 1.060 1671 V CA 1.685 63.974 62.300 -0.018 0.000 1.042 1671 V CB -0.381 31.432 31.823 -0.016 0.000 0.650 1671 V HN 0.205 nan 8.190 nan 0.000 0.450 1672 I N -0.246 120.311 120.570 -0.023 0.000 2.130 1672 I HA -0.092 4.078 4.170 0.000 0.000 0.232 1672 I C 0.393 176.494 176.117 -0.026 0.000 1.064 1672 I CA 1.360 62.645 61.300 -0.025 0.000 1.338 1672 I CB -0.205 37.777 38.000 -0.030 0.000 1.084 1672 I HN 0.272 nan 8.210 nan 0.000 0.404 1673 D N 0.740 121.122 120.400 -0.029 0.000 2.472 1673 D HA 0.080 4.720 4.640 0.000 0.000 0.234 1673 D C 0.854 177.137 176.300 -0.029 0.000 1.088 1673 D CA -0.124 53.858 54.000 -0.030 0.000 0.882 1673 D CB 0.674 41.453 40.800 -0.035 0.000 1.037 1673 D HN 0.287 nan 8.370 nan 0.000 0.520 1674 E N 0.810 120.995 120.200 -0.025 0.000 2.339 1674 E HA -0.268 4.082 4.350 0.000 0.000 0.201 1674 E C 0.360 176.944 176.600 -0.026 0.000 1.015 1674 E CA 0.968 57.354 56.400 -0.023 0.000 0.841 1674 E CB -0.121 29.568 29.700 -0.019 0.000 0.754 1674 E HN 0.235 nan 8.360 nan 0.000 0.508 1675 N N 0.246 118.929 118.700 -0.028 0.000 2.236 1675 N HA 0.123 4.863 4.740 0.000 0.000 0.196 1675 N C -0.190 175.296 175.510 -0.041 0.000 1.114 1675 N CA -0.271 52.761 53.050 -0.031 0.000 0.859 1675 N CB 0.321 38.792 38.487 -0.026 0.000 0.982 1675 N HN 0.091 nan 8.380 nan 0.000 0.493 1676 I N 2.095 122.639 120.570 -0.042 0.000 2.845 1676 I HA -0.129 4.041 4.170 0.000 0.000 0.290 1676 I C -0.029 176.050 176.117 -0.063 0.000 1.202 1676 I CA 0.256 61.526 61.300 -0.050 0.000 1.406 1676 I CB 0.041 38.015 38.000 -0.044 0.000 1.383 1676 I HN 0.031 nan 8.210 nan 0.000 0.549 1677 R N 5.902 126.352 120.500 -0.083 0.000 2.229 1677 R HA 0.506 4.846 4.340 0.000 0.000 0.328 1677 R C -1.116 175.115 176.300 -0.115 0.000 1.009 1677 R CA -0.700 55.331 56.100 -0.116 0.000 0.864 1677 R CB 1.163 31.365 30.300 -0.162 0.000 1.085 1677 R HN 0.408 nan 8.270 nan 0.000 0.453 1678 V N 6.083 125.938 119.914 -0.099 0.000 2.284 1678 V HA 0.291 4.412 4.120 0.000 0.000 0.274 1678 V C 0.292 176.350 176.094 -0.059 0.000 1.023 1678 V CA -0.628 61.629 62.300 -0.072 0.000 0.808 1678 V CB 1.007 32.805 31.823 -0.042 0.000 1.035 1678 V HN 0.676 nan 8.190 nan 0.000 0.445 1679 I N 6.303 126.831 120.570 -0.069 0.000 2.496 1679 I HA 0.310 4.480 4.170 0.000 0.000 0.285 1679 I C 0.014 176.159 176.117 0.047 0.000 1.080 1679 I CA -0.115 61.179 61.300 -0.010 0.000 1.404 1679 I CB 1.012 38.992 38.000 -0.034 0.000 1.403 1679 I HN 0.490 nan 8.210 nan 0.000 0.539 1680 I N 4.512 125.152 120.570 0.118 0.000 2.441 1680 I HA 0.481 4.651 4.170 0.000 0.000 0.295 1680 I C -0.775 175.447 176.117 0.175 0.000 0.994 1680 I CA -1.143 60.228 61.300 0.118 0.000 1.144 1680 I CB 1.651 39.702 38.000 0.086 0.000 1.314 1680 I HN 0.593 nan 8.210 nan 0.000 0.445 1681 M N 6.281 125.972 119.600 0.152 0.000 2.055 1681 M HA 0.336 4.816 4.480 0.000 0.000 0.347 1681 M C 0.178 176.570 176.300 0.154 0.000 1.123 1681 M CA -0.230 55.184 55.300 0.190 0.000 1.035 1681 M CB 1.387 34.120 32.600 0.222 0.000 1.484 1681 M HN 0.819 nan 8.290 nan 0.000 0.428 1682 T N 0.283 114.929 114.554 0.153 0.000 2.938 1682 T HA 0.860 5.210 4.350 0.000 0.000 0.285 1682 T C 0.394 175.155 174.700 0.101 0.000 1.028 1682 T CA -1.011 61.154 62.100 0.107 0.000 1.005 1682 T CB 1.570 70.491 68.868 0.088 0.000 1.157 1682 T HN 0.634 nan 8.240 nan 0.000 0.550 1683 A N 0.296 123.159 122.820 0.073 0.000 2.261 1683 A HA 0.386 4.706 4.320 0.000 0.000 0.275 1683 A C -0.332 177.313 177.584 0.101 0.000 1.246 1683 A CA -0.462 51.623 52.037 0.080 0.000 0.810 1683 A CB -0.548 18.487 19.000 0.058 0.000 1.168 1683 A HN 0.907 nan 8.150 nan 0.000 0.506 1684 Y N 0.432 120.728 120.300 -0.006 0.000 2.627 1684 Y HA 0.432 4.982 4.550 0.000 0.000 0.347 1684 Y C 0.867 176.761 175.900 -0.009 0.000 1.099 1684 Y CA 0.312 58.402 58.100 -0.016 0.000 1.408 1684 Y CB -0.438 38.005 38.460 -0.030 0.000 1.247 1684 Y HN 1.237 nan 8.280 nan 0.000 0.506 1685 G N 4.659 113.227 108.800 -0.386 0.000 2.978 1685 G HA2 -0.126 3.834 3.960 0.000 0.000 0.193 1685 G HA3 -0.126 3.834 3.960 0.000 0.000 0.193 1685 G C -0.618 174.188 174.900 -0.157 0.000 1.038 1685 G CA -0.608 44.289 45.100 -0.338 0.000 1.103 1685 G HN 0.573 nan 8.290 nan 0.000 0.574 1686 E N 0.804 120.937 120.200 -0.112 0.000 3.074 1686 E HA 0.198 4.548 4.350 0.000 0.000 0.287 1686 E C 1.064 177.617 176.600 -0.078 0.000 1.194 1686 E CA -0.782 55.574 56.400 -0.074 0.000 0.836 1686 E CB 0.407 30.081 29.700 -0.043 0.000 1.468 1686 E HN 0.188 nan 8.360 nan 0.000 0.383 1687 L N 0.565 121.735 121.223 -0.088 0.000 2.275 1687 L HA -0.088 4.252 4.340 0.000 0.000 0.215 1687 L C 1.130 177.952 176.870 -0.080 0.000 1.119 1687 L CA 1.418 56.200 54.840 -0.097 0.000 0.790 1687 L CB -0.783 41.226 42.059 -0.083 0.000 0.919 1687 L HN 0.300 nan 8.230 nan 0.000 0.443 1688 D N -0.823 119.541 120.400 -0.061 0.000 2.379 1688 D HA -0.122 4.519 4.640 0.000 0.000 0.243 1688 D C 1.853 178.126 176.300 -0.046 0.000 1.088 1688 D CA 0.553 54.524 54.000 -0.047 0.000 0.925 1688 D CB -0.036 40.742 40.800 -0.037 0.000 0.888 1688 D HN 0.445 nan 8.370 nan 0.000 0.529 1689 M N -2.082 117.483 119.600 -0.059 0.000 2.004 1689 M HA 0.156 4.636 4.480 0.000 0.000 0.397 1689 M C -0.074 176.174 176.300 -0.085 0.000 0.818 1689 M CA 0.150 55.418 55.300 -0.054 0.000 1.150 1689 M CB 0.477 33.057 32.600 -0.035 0.000 2.281 1689 M HN -0.098 nan 8.290 nan 0.000 0.777 1690 I N 1.098 121.590 120.570 -0.130 0.000 4.229 1690 I HA 0.015 4.185 4.170 0.000 0.000 0.228 1690 I C 1.642 177.593 176.117 -0.276 0.000 0.998 1690 I CA 0.527 61.672 61.300 -0.257 0.000 1.530 1690 I CB -0.363 37.462 38.000 -0.291 0.000 1.406 1690 I HN 0.232 nan 8.210 nan 0.000 0.449 1691 Q N 1.030 120.689 119.800 -0.235 0.000 2.591 1691 Q HA -0.161 4.179 4.340 0.000 0.000 0.219 1691 Q C 1.526 177.466 176.000 -0.101 0.000 0.981 1691 Q CA 0.820 56.532 55.803 -0.152 0.000 0.945 1691 Q CB -0.117 28.566 28.738 -0.092 0.000 0.985 1691 Q HN 0.273 nan 8.270 nan 0.000 0.542 1692 E N -0.918 119.218 120.200 -0.106 0.000 2.021 1692 E HA -0.092 4.258 4.350 0.000 0.000 0.191 1692 E C 1.651 178.212 176.600 -0.065 0.000 0.971 1692 E CA 1.267 57.623 56.400 -0.072 0.000 0.825 1692 E CB -0.220 29.439 29.700 -0.067 0.000 0.788 1692 E HN 0.406 nan 8.360 nan 0.000 0.460 1693 S N 0.826 116.484 115.700 -0.071 0.000 2.488 1693 S HA -0.171 4.299 4.470 0.000 0.000 0.246 1693 S C 1.836 176.403 174.600 -0.054 0.000 0.992 1693 S CA 1.485 59.653 58.200 -0.054 0.000 0.963 1693 S CB -0.283 62.889 63.200 -0.047 0.000 0.754 1693 S HN 0.172 nan 8.310 nan 0.000 0.519 1694 K N 1.226 121.584 120.400 -0.069 0.000 2.366 1694 K HA 0.039 4.359 4.320 0.000 0.000 0.198 1694 K C 1.482 178.061 176.600 -0.036 0.000 1.044 1694 K CA 0.893 57.149 56.287 -0.053 0.000 0.973 1694 K CB -0.013 32.445 32.500 -0.069 0.000 0.767 1694 K HN 0.526 nan 8.250 nan 0.000 0.475 1695 E N -0.071 120.107 120.200 -0.038 0.000 2.479 1695 E HA 0.042 4.392 4.350 0.000 0.000 0.193 1695 E C 0.530 177.114 176.600 -0.027 0.000 1.049 1695 E CA 0.052 56.435 56.400 -0.028 0.000 0.870 1695 E CB 0.470 30.153 29.700 -0.029 0.000 0.944 1695 E HN 0.250 nan 8.360 nan 0.000 0.492 1696 L N -0.608 120.597 121.223 -0.031 0.000 3.069 1696 L HA 0.288 4.628 4.340 0.000 0.000 0.271 1696 L C 0.875 177.725 176.870 -0.032 0.000 1.201 1696 L CA -0.027 54.795 54.840 -0.029 0.000 1.015 1696 L CB 0.991 43.032 42.059 -0.029 0.000 1.371 1696 L HN 0.241 nan 8.230 nan 0.000 0.574 1697 G N 0.467 109.247 108.800 -0.033 0.000 2.141 1697 G HA2 -0.245 3.715 3.960 0.000 0.000 0.231 1697 G HA3 -0.245 3.715 3.960 0.000 0.000 0.231 1697 G C 0.365 175.233 174.900 -0.053 0.000 0.984 1697 G CA 0.006 45.083 45.100 -0.039 0.000 0.660 1697 G HN 0.445 nan 8.290 nan 0.000 0.525 1698 A N 0.282 123.074 122.820 -0.047 0.000 2.444 1698 A HA 0.696 5.016 4.320 0.000 0.000 0.273 1698 A C 1.549 179.103 177.584 -0.051 0.000 1.136 1698 A CA 0.461 52.468 52.037 -0.049 0.000 0.799 1698 A CB 0.174 19.157 19.000 -0.029 0.000 1.081 1698 A HN 0.767 nan 8.150 nan 0.000 0.509 1699 L N 2.761 123.907 121.223 -0.128 0.000 1.908 1699 L HA -0.101 4.239 4.340 0.000 0.000 0.227 1699 L C 2.264 179.130 176.870 -0.007 0.000 1.087 1699 L CA 2.559 57.280 54.840 -0.198 0.000 0.797 1699 L CB -1.318 40.347 42.059 -0.657 0.000 0.893 1699 L HN 0.805 nan 8.230 nan 0.000 0.432 1700 T N -2.253 112.321 114.554 0.033 0.000 2.235 1700 T HA 0.427 4.777 4.350 0.000 0.000 0.194 1700 T C -1.169 173.794 174.700 0.439 0.000 0.754 1700 T CA 0.306 62.592 62.100 0.310 0.000 1.547 1700 T CB 0.219 69.286 68.868 0.331 0.000 3.195 1700 T HN 0.741 nan 8.240 nan 0.000 0.408 1701 H N -0.971 118.254 119.070 0.258 0.000 2.828 1701 H HA 0.178 4.734 4.556 0.000 0.000 0.282 1701 H C -2.245 173.359 175.328 0.460 0.000 1.247 1701 H CA -0.830 55.354 56.048 0.226 0.000 1.882 1701 H CB -1.187 28.649 29.762 0.124 0.000 2.023 1701 H HN 0.539 nan 8.280 nan 0.000 0.488 1702 F N 1.371 121.261 119.950 -0.100 0.000 2.569 1702 F HA 0.674 5.201 4.527 0.000 0.000 0.312 1702 F C 0.257 176.102 175.800 0.075 0.000 1.109 1702 F CA -0.158 57.771 58.000 -0.119 0.000 0.919 1702 F CB 2.109 41.107 39.000 -0.003 0.000 1.211 1702 F HN 0.948 nan 8.300 nan 0.000 0.446 1703 A N 4.307 127.079 122.820 -0.081 0.000 2.322 1703 A HA 0.471 4.791 4.320 0.000 0.000 0.269 1703 A C -0.336 177.317 177.584 0.116 0.000 1.094 1703 A CA -0.751 51.328 52.037 0.070 0.000 0.807 1703 A CB 0.426 19.471 19.000 0.075 0.000 1.047 1703 A HN 0.800 nan 8.150 nan 0.000 0.487 1704 K N 0.349 120.803 120.400 0.090 0.000 2.393 1704 K HA 0.223 4.543 4.320 0.000 0.000 0.264 1704 K C -2.588 173.914 176.600 -0.162 0.000 0.979 1704 K CA -0.518 55.709 56.287 -0.100 0.000 0.893 1704 K CB -0.632 31.803 32.500 -0.107 0.000 0.967 1704 K HN 0.334 nan 8.250 nan 0.000 0.521 1705 P HA 0.201 nan 4.420 nan 0.000 0.295 1705 P C -0.871 176.071 177.300 -0.597 0.000 1.397 1705 P CA -0.628 62.078 63.100 -0.656 0.000 0.903 1705 P CB 0.276 31.745 31.700 -0.384 0.000 1.028 1706 F N 0.263 120.266 119.950 0.089 0.000 2.682 1706 F HA 0.056 4.583 4.527 0.000 0.000 0.328 1706 F C 0.943 176.794 175.800 0.086 0.000 1.207 1706 F CA -0.289 57.784 58.000 0.122 0.000 1.379 1706 F CB -0.088 39.001 39.000 0.148 0.000 1.100 1706 F HN 0.227 nan 8.300 nan 0.000 0.621 1707 D N 1.073 121.641 120.400 0.281 0.000 2.514 1707 D HA 0.222 4.862 4.640 0.000 0.000 0.267 1707 D C 1.173 177.584 176.300 0.185 0.000 1.165 1707 D CA -0.341 53.762 54.000 0.172 0.000 0.958 1707 D CB -0.023 40.846 40.800 0.116 0.000 0.992 1707 D HN 0.410 nan 8.370 nan 0.000 0.506 1708 I N 2.009 122.712 120.570 0.221 0.000 3.940 1708 I HA -0.471 3.699 4.170 0.000 0.000 0.148 1708 I C 1.784 177.958 176.117 0.096 0.000 0.729 1708 I CA 1.969 63.354 61.300 0.142 0.000 0.920 1708 I CB -1.544 36.501 38.000 0.074 0.000 0.732 1708 I HN 0.554 nan 8.210 nan 0.000 0.270 1709 D N 0.882 121.322 120.400 0.066 0.000 2.397 1709 D HA -0.234 4.406 4.640 0.000 0.000 0.219 1709 D C 1.466 177.804 176.300 0.064 0.000 0.975 1709 D CA 1.523 55.555 54.000 0.054 0.000 0.940 1709 D CB -0.567 40.256 40.800 0.037 0.000 0.884 1709 D HN 0.840 nan 8.370 nan 0.000 0.505 1710 E N -0.316 119.932 120.200 0.081 0.000 2.490 1710 E HA 0.033 4.384 4.350 0.000 0.000 0.209 1710 E C 1.774 178.401 176.600 0.047 0.000 0.971 1710 E CA -0.420 56.014 56.400 0.057 0.000 0.988 1710 E CB 0.127 29.864 29.700 0.061 0.000 1.029 1710 E HN 0.059 nan 8.360 nan 0.000 0.496 1711 I N 1.687 122.325 120.570 0.113 0.000 2.500 1711 I HA -0.037 4.133 4.170 0.000 0.000 0.252 1711 I C 2.557 178.782 176.117 0.180 0.000 1.142 1711 I CA 0.747 62.120 61.300 0.121 0.000 1.451 1711 I CB -0.793 37.327 38.000 0.199 0.000 1.093 1711 I HN 0.128 nan 8.210 nan 0.000 0.430 1712 R N 1.399 122.065 120.500 0.277 0.000 2.097 1712 R HA -0.199 4.141 4.340 0.000 0.000 0.236 1712 R C 1.845 178.227 176.300 0.136 0.000 1.135 1712 R CA 2.084 58.410 56.100 0.377 0.000 0.934 1712 R CB -0.115 30.335 30.300 0.250 0.000 0.846 1712 R HN 0.324 nan 8.270 nan 0.000 0.431 1713 D N -0.283 120.150 120.400 0.054 0.000 2.264 1713 D HA -0.118 4.522 4.640 0.000 0.000 0.208 1713 D C 1.610 177.841 176.300 -0.115 0.000 0.966 1713 D CA 1.178 55.163 54.000 -0.025 0.000 0.864 1713 D CB -0.015 40.764 40.800 -0.035 0.000 0.933 1713 D HN 0.427 nan 8.370 nan 0.000 0.499 1714 A N 1.057 123.801 122.820 -0.126 0.000 1.933 1714 A HA -0.133 4.187 4.320 0.000 0.000 0.218 1714 A C 2.459 179.943 177.584 -0.166 0.000 1.175 1714 A CA 1.700 53.609 52.037 -0.213 0.000 0.628 1714 A CB -0.494 18.377 19.000 -0.215 0.000 0.814 1714 A HN 0.260 nan 8.150 nan 0.000 0.444 1715 V N -3.477 116.335 119.914 -0.170 0.000 3.174 1715 V HA 0.019 4.139 4.120 0.000 0.000 0.254 1715 V C 1.835 177.832 176.094 -0.162 0.000 1.120 1715 V CA 1.134 63.316 62.300 -0.198 0.000 1.114 1715 V CB -0.542 30.952 31.823 -0.549 0.000 0.756 1715 V HN 0.338 nan 8.190 nan 0.000 0.467 1716 K N 2.296 122.627 120.400 -0.115 0.000 1.980 1716 K HA -0.281 4.040 4.320 0.000 0.000 0.223 1716 K C 2.252 178.807 176.600 -0.075 0.000 1.052 1716 K CA 2.865 59.131 56.287 -0.036 0.000 0.974 1716 K CB -0.529 31.960 32.500 -0.018 0.000 0.734 1716 K HN 0.759 nan 8.250 nan 0.000 0.447 1717 K N 0.028 120.323 120.400 -0.174 0.000 2.089 1717 K HA -0.218 4.102 4.320 0.000 0.000 0.210 1717 K C 1.884 178.386 176.600 -0.164 0.000 1.048 1717 K CA 2.051 58.204 56.287 -0.222 0.000 0.926 1717 K CB -0.640 31.622 32.500 -0.395 0.000 0.714 1717 K HN 0.138 nan 8.250 nan 0.000 0.448 1718 Y N 1.157 121.400 120.300 -0.095 0.000 2.680 1718 Y HA 0.086 4.636 4.550 0.000 0.000 0.303 1718 Y C 0.518 176.353 175.900 -0.108 0.000 1.166 1718 Y CA -0.293 57.744 58.100 -0.105 0.000 1.344 1718 Y CB -0.026 38.350 38.460 -0.140 0.000 1.002 1718 Y HN 0.041 nan 8.280 nan 0.000 0.537 1719 L N 2.839 124.085 121.223 0.038 0.000 2.312 1719 L HA 0.245 4.585 4.340 0.000 0.000 0.287 1719 L C -1.766 175.132 176.870 0.047 0.000 1.091 1719 L CA -1.896 52.957 54.840 0.021 0.000 0.846 1719 L CB -0.208 41.895 42.059 0.074 0.000 1.219 1719 L HN 0.023 nan 8.230 nan 0.000 0.439 1720 P HA 0.015 nan 4.420 nan 0.000 0.271 1720 P C 0.394 177.716 177.300 0.037 0.000 1.228 1720 P CA -0.149 62.973 63.100 0.036 0.000 0.797 1720 P CB 0.712 32.426 31.700 0.023 0.000 0.914 1721 L N 0.000 121.240 121.223 0.029 0.000 2.949 1721 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1721 L CA 0.000 54.855 54.840 0.025 0.000 0.813 1721 L CB 0.000 42.070 42.059 0.019 0.000 0.961 1721 L HN 0.000 nan 8.230 nan 0.000 0.502