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 1ia9_1_B DATA FIRST_RESID 1549 DATA SEQUENCE TNYYYSAVER NNLMRLSQSI PFVPVPPRGE PVTVYRLEES SPSILNNSMS DATA SEQUENCE SWSQLGLCAK IEFLSKEEMG GGLRRAVKVL CTWSEHDILK SGHLYIIKSF DATA SEQUENCE LPEVINTWSS IYKEDTVLHL CLREIQQQRA AQKLTFAFNQ MKPKSIPYSP DATA SEQUENCE RFLEVFLLYC HSAGQWFAVE ECMTGEFRKY NNNNGDEIIP TNTLEEIMLA DATA SEQUENCE FSHWTYEYTR GELLVLDLQG VGENLTDPSV IKAEEKRSCD MVFGPANLGE DATA SEQUENCE DAIKNFRAKH HCNSCCRKLK LPDLKRNDYT 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 1549 T HA 0.000 nan 4.350 nan 0.000 0.228 1549 T C 0.000 174.569 174.700 -0.219 0.000 1.109 1549 T CA 0.000 62.030 62.100 -0.116 0.000 1.349 1549 T CB 0.000 68.822 68.868 -0.077 0.000 0.612 1550 N N 0.941 119.446 118.700 -0.325 0.000 3.373 1550 N HA 0.348 5.088 4.740 0.000 0.000 0.275 1550 N C -1.145 173.982 175.510 -0.639 0.000 1.489 1550 N CA -0.668 52.039 53.050 -0.573 0.000 0.872 1550 N CB 0.122 38.260 38.487 -0.581 0.000 1.555 1550 N HN 0.266 nan 8.380 nan 0.000 0.500 1551 Y N -1.792 118.204 120.300 -0.506 0.000 2.734 1551 Y HA 0.432 4.982 4.550 0.000 0.000 0.251 1551 Y C -0.314 175.468 175.900 -0.198 0.000 1.049 1551 Y CA -1.723 56.148 58.100 -0.383 0.000 1.103 1551 Y CB -1.256 37.112 38.460 -0.152 0.000 1.201 1551 Y HN 0.434 nan 8.280 nan 0.000 0.618 1552 Y N -0.282 120.127 120.300 0.183 0.000 2.832 1552 Y HA -0.021 4.529 4.550 0.000 0.000 0.353 1552 Y C 0.966 177.052 175.900 0.311 0.000 1.270 1552 Y CA -1.068 57.143 58.100 0.185 0.000 1.444 1552 Y CB -0.789 37.752 38.460 0.135 0.000 1.321 1552 Y HN 0.355 nan 8.280 nan 0.000 0.680 1553 Y N -0.300 120.188 120.300 0.314 0.000 2.296 1553 Y HA 0.540 5.090 4.550 0.000 0.000 0.343 1553 Y C 0.432 176.405 175.900 0.120 0.000 1.292 1553 Y CA -2.001 56.206 58.100 0.177 0.000 1.490 1553 Y CB -0.688 37.838 38.460 0.110 0.000 1.359 1553 Y HN 0.731 nan 8.280 nan 0.000 0.599 1554 S N 0.198 115.974 115.700 0.127 0.000 2.719 1554 S HA 0.686 5.156 4.470 0.000 0.000 0.285 1554 S C 1.222 175.704 174.600 -0.197 0.000 1.137 1554 S CA -0.431 57.755 58.200 -0.022 0.000 1.012 1554 S CB 1.018 64.231 63.200 0.021 0.000 1.134 1554 S HN 1.068 nan 8.310 nan 0.000 0.544 1555 A N 0.419 123.151 122.820 -0.147 0.000 1.877 1555 A HA 0.003 4.323 4.320 0.000 0.000 0.216 1555 A C 2.200 179.696 177.584 -0.147 0.000 1.186 1555 A CA 1.811 53.748 52.037 -0.167 0.000 0.620 1555 A CB -1.567 17.372 19.000 -0.102 0.000 0.822 1555 A HN 0.749 nan 8.150 nan 0.000 0.443 1556 V N -0.027 119.835 119.914 -0.087 0.000 2.287 1556 V HA -0.298 3.822 4.120 0.000 0.000 0.248 1556 V C 2.444 178.506 176.094 -0.054 0.000 1.053 1556 V CA 2.465 64.731 62.300 -0.056 0.000 1.027 1556 V CB -0.927 30.881 31.823 -0.025 0.000 0.646 1556 V HN 0.652 nan 8.190 nan 0.000 0.447 1557 E N -0.278 119.893 120.200 -0.048 0.000 2.077 1557 E HA -0.243 4.107 4.350 0.000 0.000 0.193 1557 E C 2.433 179.010 176.600 -0.039 0.000 0.989 1557 E CA 1.400 57.808 56.400 0.013 0.000 0.800 1557 E CB -0.224 29.548 29.700 0.120 0.000 0.746 1557 E HN 0.460 nan 8.360 nan 0.000 0.452 1558 R N 0.915 121.215 120.500 -0.332 0.000 2.081 1558 R HA -0.125 4.215 4.340 0.000 0.000 0.235 1558 R C 1.779 177.989 176.300 -0.149 0.000 1.131 1558 R CA 1.825 57.653 56.100 -0.453 0.000 0.960 1558 R CB -0.149 29.638 30.300 -0.854 0.000 0.856 1558 R HN 0.178 nan 8.270 nan 0.000 0.436 1559 N N 0.091 118.714 118.700 -0.128 0.000 2.104 1559 N HA -0.143 4.597 4.740 0.000 0.000 0.190 1559 N C 1.294 176.789 175.510 -0.024 0.000 1.024 1559 N CA 1.229 54.240 53.050 -0.064 0.000 0.853 1559 N CB -0.102 38.351 38.487 -0.056 0.000 1.008 1559 N HN 0.297 nan 8.380 nan 0.000 0.424 1560 N N 0.742 119.435 118.700 -0.012 0.000 2.396 1560 N HA -0.033 4.707 4.740 0.000 0.000 0.180 1560 N C 1.611 177.137 175.510 0.027 0.000 1.028 1560 N CA 0.544 53.600 53.050 0.010 0.000 0.893 1560 N CB 0.044 38.540 38.487 0.015 0.000 0.967 1560 N HN 0.303 nan 8.380 nan 0.000 0.440 1561 L N 0.127 121.379 121.223 0.048 0.000 2.084 1561 L HA 0.031 4.371 4.340 0.000 0.000 0.202 1561 L C 2.147 179.048 176.870 0.052 0.000 1.074 1561 L CA 0.612 55.494 54.840 0.071 0.000 0.757 1561 L CB -0.238 41.907 42.059 0.143 0.000 0.918 1561 L HN 0.045 nan 8.230 nan 0.000 0.444 1562 M N -0.305 119.321 119.600 0.044 0.000 2.213 1562 M HA -0.204 4.276 4.480 0.000 0.000 0.263 1562 M C 2.282 178.592 176.300 0.017 0.000 1.062 1562 M CA 1.489 56.807 55.300 0.029 0.000 1.105 1562 M CB -1.350 31.260 32.600 0.016 0.000 1.385 1562 M HN 0.245 nan 8.290 nan 0.000 0.417 1563 R N 0.783 121.290 120.500 0.011 0.000 2.120 1563 R HA -0.116 4.224 4.340 0.000 0.000 0.234 1563 R C 1.942 178.247 176.300 0.010 0.000 1.123 1563 R CA 1.125 57.230 56.100 0.008 0.000 0.975 1563 R CB -0.281 30.022 30.300 0.005 0.000 0.866 1563 R HN 0.356 nan 8.270 nan 0.000 0.446 1564 L N 1.026 122.256 121.223 0.012 0.000 2.376 1564 L HA -0.060 4.280 4.340 0.000 0.000 0.219 1564 L C 2.290 179.164 176.870 0.007 0.000 1.133 1564 L CA 1.164 56.009 54.840 0.008 0.000 0.816 1564 L CB -0.164 41.900 42.059 0.009 0.000 0.933 1564 L HN 0.322 nan 8.230 nan 0.000 0.449 1565 S N -1.836 113.870 115.700 0.011 0.000 2.562 1565 S HA 0.023 4.494 4.470 0.000 0.000 0.221 1565 S C 0.774 175.379 174.600 0.008 0.000 0.975 1565 S CA -0.127 58.079 58.200 0.010 0.000 0.918 1565 S CB 0.021 63.230 63.200 0.015 0.000 0.772 1565 S HN 0.427 nan 8.310 nan 0.000 0.531 1566 Q N 0.965 120.770 119.800 0.008 0.000 2.252 1566 Q HA 0.547 4.887 4.340 0.000 0.000 0.256 1566 Q C -0.768 175.238 176.000 0.010 0.000 1.020 1566 Q CA -0.778 55.030 55.803 0.009 0.000 0.913 1566 Q CB 1.403 30.146 28.738 0.009 0.000 1.286 1566 Q HN 0.185 nan 8.270 nan 0.000 0.480 1567 S N 0.908 116.616 115.700 0.014 0.000 2.488 1567 S HA 0.280 4.750 4.470 0.000 0.000 0.278 1567 S C -0.220 174.395 174.600 0.026 0.000 1.259 1567 S CA -0.216 57.996 58.200 0.021 0.000 1.061 1567 S CB -0.044 63.171 63.200 0.026 0.000 0.910 1567 S HN 0.291 nan 8.310 nan 0.000 0.491 1568 I N 4.843 125.432 120.570 0.031 0.000 2.460 1568 I HA 0.324 4.494 4.170 0.000 0.000 0.298 1568 I C -1.695 174.466 176.117 0.073 0.000 0.989 1568 I CA -2.478 58.846 61.300 0.039 0.000 1.173 1568 I CB 1.331 39.347 38.000 0.026 0.000 1.338 1568 I HN 0.420 nan 8.210 nan 0.000 0.456 1569 P HA 0.034 nan 4.420 nan 0.000 0.265 1569 P C -1.073 176.341 177.300 0.190 0.000 1.193 1569 P CA 0.199 63.359 63.100 0.100 0.000 0.765 1569 P CB 0.493 32.229 31.700 0.061 0.000 0.823 1570 F N 3.820 123.771 119.950 0.001 0.000 2.828 1570 F HA 0.284 4.811 4.527 0.000 0.000 0.355 1570 F C -1.307 174.493 175.800 0.002 0.000 1.200 1570 F CA -1.264 56.737 58.000 0.001 0.000 1.062 1570 F CB 1.094 40.094 39.000 0.000 0.000 1.351 1570 F HN 0.010 nan 8.300 nan 0.000 0.504 1571 V N 8.043 127.778 119.914 -0.299 0.000 2.239 1571 V HA 0.306 4.426 4.120 0.000 0.000 0.267 1571 V C -1.862 173.963 176.094 -0.449 0.000 1.056 1571 V CA -1.242 60.850 62.300 -0.346 0.000 0.830 1571 V CB 0.519 32.257 31.823 -0.142 0.000 1.090 1571 V HN 0.573 nan 8.190 nan 0.000 0.459 1572 P HA 0.092 nan 4.420 nan 0.000 0.265 1572 P C -0.043 177.132 177.300 -0.209 0.000 1.222 1572 P CA 0.104 62.921 63.100 -0.472 0.000 0.767 1572 P CB 1.085 32.479 31.700 -0.511 0.000 0.801 1573 V N 2.735 122.579 119.914 -0.117 0.000 2.475 1573 V HA 0.100 4.220 4.120 0.000 0.000 0.292 1573 V C -1.927 174.143 176.094 -0.040 0.000 1.003 1573 V CA -1.610 60.654 62.300 -0.060 0.000 1.120 1573 V CB -1.292 30.516 31.823 -0.024 0.000 0.937 1573 V HN 0.424 nan 8.190 nan 0.000 0.476 1574 P HA 0.048 nan 4.420 nan 0.000 0.266 1574 P C -2.349 174.954 177.300 0.005 0.000 1.162 1574 P CA -0.144 62.945 63.100 -0.019 0.000 0.758 1574 P CB -0.207 31.483 31.700 -0.016 0.000 0.774 1575 P HA 0.295 nan 4.420 nan 0.000 0.286 1575 P C -0.743 176.579 177.300 0.038 0.000 1.321 1575 P CA -0.282 62.841 63.100 0.038 0.000 0.790 1575 P CB 0.909 32.635 31.700 0.043 0.000 0.897 1576 R N 1.901 122.428 120.500 0.044 0.000 2.740 1576 R HA 0.866 5.206 4.340 0.000 0.000 0.282 1576 R C 0.124 176.448 176.300 0.040 0.000 0.969 1576 R CA -0.259 55.863 56.100 0.036 0.000 0.918 1576 R CB 2.021 32.338 30.300 0.029 0.000 1.175 1576 R HN 0.744 nan 8.270 nan 0.000 0.464 1577 G N 1.024 109.842 108.800 0.030 0.000 2.402 1577 G HA2 0.124 4.084 3.960 0.000 0.000 0.666 1577 G HA3 0.124 4.084 3.960 0.000 0.000 0.666 1577 G C -1.744 173.160 174.900 0.006 0.000 1.402 1577 G CA -1.011 44.090 45.100 0.003 0.000 0.920 1577 G HN 0.457 nan 8.290 nan 0.000 0.651 1578 E N 1.234 121.432 120.200 -0.005 0.000 2.165 1578 E HA 0.663 5.013 4.350 0.000 0.000 0.266 1578 E C -2.165 174.352 176.600 -0.138 0.000 0.889 1578 E CA -2.084 54.311 56.400 -0.009 0.000 0.756 1578 E CB 2.330 32.137 29.700 0.178 0.000 1.131 1578 E HN 0.368 nan 8.360 nan 0.000 0.411 1579 P HA 0.068 nan 4.420 nan 0.000 0.271 1579 P C -0.725 176.293 177.300 -0.471 0.000 1.220 1579 P CA -0.220 62.763 63.100 -0.195 0.000 0.768 1579 P CB 0.829 32.551 31.700 0.037 0.000 0.848 1580 V N 0.260 120.002 119.914 -0.287 0.000 3.159 1580 V HA 0.696 4.816 4.120 0.000 0.000 0.308 1580 V C -0.507 175.623 176.094 0.060 0.000 1.190 1580 V CA -0.796 61.380 62.300 -0.207 0.000 1.037 1580 V CB 1.866 33.574 31.823 -0.192 0.000 1.060 1580 V HN 0.403 nan 8.190 nan 0.000 0.437 1581 T N 1.895 116.545 114.554 0.161 0.000 2.779 1581 T HA 0.672 5.022 4.350 0.000 0.000 0.280 1581 T C -0.355 174.325 174.700 -0.032 0.000 0.987 1581 T CA -0.346 61.781 62.100 0.045 0.000 0.966 1581 T CB 1.342 70.267 68.868 0.096 0.000 0.933 1581 T HN 0.749 nan 8.240 nan 0.000 0.442 1582 V N 4.134 123.955 119.914 -0.155 0.000 2.472 1582 V HA 0.487 4.608 4.120 0.000 0.000 0.290 1582 V C -1.012 174.965 176.094 -0.195 0.000 1.037 1582 V CA -0.806 61.450 62.300 -0.073 0.000 0.908 1582 V CB 0.681 32.435 31.823 -0.115 0.000 0.985 1582 V HN 0.783 nan 8.190 nan 0.000 0.454 1583 Y N 3.168 123.653 120.300 0.308 0.000 2.409 1583 Y HA 0.677 5.228 4.550 0.000 0.000 0.343 1583 Y C 0.214 176.409 175.900 0.491 0.000 0.973 1583 Y CA -0.666 57.653 58.100 0.364 0.000 1.064 1583 Y CB 1.867 40.545 38.460 0.363 0.000 1.207 1583 Y HN 0.503 nan 8.280 nan 0.000 0.452 1584 R N 2.430 123.283 120.500 0.588 0.000 2.740 1584 R HA 0.593 4.933 4.340 0.000 0.000 0.282 1584 R C -1.785 174.660 176.300 0.241 0.000 0.969 1584 R CA -1.129 55.265 56.100 0.491 0.000 0.918 1584 R CB 1.375 31.913 30.300 0.398 0.000 1.175 1584 R HN 0.683 nan 8.270 nan 0.000 0.464 1585 L N 3.841 124.977 121.223 -0.146 0.000 2.282 1585 L HA 0.285 4.625 4.340 0.000 0.000 0.287 1585 L C -0.474 176.219 176.870 -0.295 0.000 1.075 1585 L CA 0.274 54.719 54.840 -0.658 0.000 0.839 1585 L CB 0.644 42.079 42.059 -1.040 0.000 1.219 1585 L HN 0.612 nan 8.230 nan 0.000 0.434 1586 E N 3.329 123.422 120.200 -0.179 0.000 2.391 1586 E HA 0.296 4.646 4.350 0.000 0.000 0.255 1586 E C -0.558 175.970 176.600 -0.119 0.000 1.187 1586 E CA -0.444 55.903 56.400 -0.088 0.000 0.941 1586 E CB 0.746 30.432 29.700 -0.024 0.000 1.010 1586 E HN 0.456 nan 8.360 nan 0.000 0.458 1587 E N 0.229 120.381 120.200 -0.080 0.000 2.293 1587 E HA 0.100 4.450 4.350 0.000 0.000 0.270 1587 E C 0.113 176.677 176.600 -0.060 0.000 0.879 1587 E CA -0.232 56.117 56.400 -0.086 0.000 0.756 1587 E CB 1.942 31.584 29.700 -0.098 0.000 1.208 1587 E HN 0.543 nan 8.360 nan 0.000 0.428 1588 S N 0.662 116.327 115.700 -0.058 0.000 2.406 1588 S HA -0.008 4.462 4.470 0.000 0.000 0.228 1588 S C 0.775 175.351 174.600 -0.040 0.000 1.020 1588 S CA 0.334 58.510 58.200 -0.040 0.000 0.965 1588 S CB 0.141 63.321 63.200 -0.034 0.000 0.798 1588 S HN 0.208 nan 8.310 nan 0.000 0.488 1589 S N 2.355 118.020 115.700 -0.059 0.000 2.204 1589 S HA 0.421 4.891 4.470 0.000 0.000 0.147 1589 S C -2.496 172.047 174.600 -0.096 0.000 1.711 1589 S CA -0.921 57.242 58.200 -0.060 0.000 1.274 1589 S CB 1.526 64.694 63.200 -0.054 0.000 1.257 1589 S HN 0.173 nan 8.310 nan 0.000 0.404 1590 P HA -0.166 nan 4.420 nan 0.000 0.218 1590 P C 1.533 178.780 177.300 -0.088 0.000 1.146 1590 P CA 1.206 64.255 63.100 -0.085 0.000 0.813 1590 P CB -0.005 31.676 31.700 -0.032 0.000 0.778 1591 S N -1.310 114.365 115.700 -0.042 0.000 2.406 1591 S HA -0.039 4.431 4.470 0.000 0.000 0.228 1591 S C 0.954 175.568 174.600 0.023 0.000 1.020 1591 S CA 0.840 59.057 58.200 0.028 0.000 0.965 1591 S CB -0.724 62.502 63.200 0.045 0.000 0.798 1591 S HN 0.037 nan 8.310 nan 0.000 0.488 1592 I N 1.929 122.425 120.570 -0.124 0.000 2.859 1592 I HA 0.365 4.535 4.170 0.000 0.000 0.296 1592 I C 0.649 176.478 176.117 -0.479 0.000 1.300 1592 I CA -0.380 60.806 61.300 -0.190 0.000 1.020 1592 I CB 0.979 38.972 38.000 -0.012 0.000 1.823 1592 I HN 0.018 nan 8.210 nan 0.000 0.599 1593 L N 3.506 124.100 121.223 -1.049 0.000 2.051 1593 L HA -0.265 4.076 4.340 0.000 0.000 0.214 1593 L C 2.421 179.027 176.870 -0.440 0.000 1.076 1593 L CA 2.077 56.452 54.840 -0.775 0.000 0.758 1593 L CB -0.495 40.995 42.059 -0.949 0.000 0.890 1593 L HN 0.768 nan 8.230 nan 0.000 0.433 1594 N N -1.642 116.824 118.700 -0.390 0.000 2.573 1594 N HA -0.154 4.586 4.740 0.000 0.000 0.187 1594 N C 0.634 176.156 175.510 0.020 0.000 1.107 1594 N CA 0.921 53.969 53.050 -0.003 0.000 0.918 1594 N CB -0.651 37.985 38.487 0.249 0.000 0.966 1594 N HN 0.471 nan 8.380 nan 0.000 0.448 1595 N N -0.411 118.262 118.700 -0.044 0.000 2.238 1595 N HA 0.036 4.776 4.740 0.000 0.000 0.235 1595 N C -0.977 174.509 175.510 -0.040 0.000 1.209 1595 N CA -0.061 52.984 53.050 -0.009 0.000 0.879 1595 N CB 1.042 39.539 38.487 0.017 0.000 1.136 1595 N HN 0.128 nan 8.380 nan 0.000 0.517 1596 S N 0.554 116.208 115.700 -0.078 0.000 2.549 1596 S HA 0.519 4.990 4.470 0.000 0.000 0.297 1596 S C -0.221 174.342 174.600 -0.061 0.000 1.115 1596 S CA -0.589 57.563 58.200 -0.079 0.000 1.059 1596 S CB 1.253 64.379 63.200 -0.123 0.000 1.046 1596 S HN 0.176 nan 8.310 nan 0.000 0.506 1597 M N 3.736 123.305 119.600 -0.053 0.000 2.209 1597 M HA 0.400 4.880 4.480 0.000 0.000 0.355 1597 M C -0.734 175.522 176.300 -0.074 0.000 1.171 1597 M CA -0.271 55.000 55.300 -0.049 0.000 1.069 1597 M CB 0.930 33.511 32.600 -0.033 0.000 1.622 1597 M HN 0.622 nan 8.290 nan 0.000 0.459 1598 S N 2.973 118.617 115.700 -0.092 0.000 2.537 1598 S HA 0.604 5.074 4.470 0.000 0.000 0.275 1598 S C -0.783 173.719 174.600 -0.163 0.000 1.272 1598 S CA -0.762 57.345 58.200 -0.155 0.000 1.050 1598 S CB 1.003 64.088 63.200 -0.192 0.000 0.961 1598 S HN 0.743 nan 8.310 nan 0.000 0.496 1599 S N 1.305 116.883 115.700 -0.205 0.000 2.543 1599 S HA 0.519 4.989 4.470 0.000 0.000 0.271 1599 S C -1.303 173.195 174.600 -0.170 0.000 1.148 1599 S CA -1.099 57.017 58.200 -0.140 0.000 0.914 1599 S CB 0.283 63.464 63.200 -0.032 0.000 1.096 1599 S HN 0.674 nan 8.310 nan 0.000 0.471 1600 W N 2.892 124.195 121.300 0.005 0.000 2.190 1600 W HA 0.429 5.089 4.660 0.000 0.000 0.330 1600 W C 1.249 177.804 176.519 0.060 0.000 1.299 1600 W CA 0.138 57.496 57.345 0.022 0.000 1.215 1600 W CB 0.769 30.209 29.460 -0.034 0.000 1.147 1600 W HN 0.874 nan 8.180 nan 0.000 0.563 1601 S N 2.086 118.034 115.700 0.414 0.000 2.576 1601 S HA 0.026 4.496 4.470 0.000 0.000 0.272 1601 S C 0.519 175.322 174.600 0.340 0.000 1.352 1601 S CA -0.307 58.089 58.200 0.327 0.000 1.021 1601 S CB 1.332 64.746 63.200 0.357 0.000 0.887 1601 S HN 0.564 nan 8.310 nan 0.000 0.542 1602 Q N 0.689 120.640 119.800 0.252 0.000 2.389 1602 Q HA 0.384 4.724 4.340 0.000 0.000 0.201 1602 Q C 0.198 176.362 176.000 0.273 0.000 0.956 1602 Q CA -0.100 55.832 55.803 0.215 0.000 0.871 1602 Q CB -0.502 28.316 28.738 0.134 0.000 0.990 1602 Q HN 0.638 nan 8.270 nan 0.000 0.554 1603 L N 2.395 123.740 121.223 0.203 0.000 2.315 1603 L HA 0.555 4.895 4.340 0.000 0.000 0.283 1603 L C 0.231 177.156 176.870 0.091 0.000 1.089 1603 L CA -0.215 54.719 54.840 0.157 0.000 0.833 1603 L CB 0.614 42.730 42.059 0.096 0.000 1.170 1603 L HN 0.292 nan 8.230 nan 0.000 0.442 1604 G N 5.711 114.518 108.800 0.012 0.000 2.594 1604 G HA2 0.402 4.362 3.960 0.000 0.000 0.243 1604 G HA3 0.402 4.362 3.960 0.000 0.000 0.243 1604 G C -0.700 174.083 174.900 -0.194 0.000 1.229 1604 G CA -0.597 44.243 45.100 -0.433 0.000 0.843 1604 G HN 0.646 nan 8.290 nan 0.000 0.578 1605 L N -0.061 121.030 121.223 -0.220 0.000 2.342 1605 L HA 0.334 4.674 4.340 0.000 0.000 0.271 1605 L C -0.076 176.778 176.870 -0.025 0.000 1.008 1605 L CA -1.020 53.790 54.840 -0.051 0.000 0.818 1605 L CB 2.064 44.120 42.059 -0.006 0.000 1.296 1605 L HN 0.468 nan 8.230 nan 0.000 0.427 1606 C N 1.977 121.326 119.300 0.083 0.000 2.536 1606 C HA 0.828 5.288 4.460 0.000 0.000 0.396 1606 C C 0.664 175.686 174.990 0.053 0.000 1.279 1606 C CA -0.484 58.623 59.018 0.149 0.000 2.148 1606 C CB 0.053 28.021 27.740 0.381 0.000 2.584 1606 C HN 0.909 nan 8.230 nan 0.000 0.579 1607 A N 2.054 124.668 122.820 -0.343 0.000 2.609 1607 A HA 0.871 5.191 4.320 0.000 0.000 0.291 1607 A C -1.304 175.606 177.584 -1.124 0.000 1.096 1607 A CA -0.639 50.920 52.037 -0.796 0.000 0.684 1607 A CB 1.469 20.206 19.000 -0.439 0.000 1.282 1607 A HN 0.737 nan 8.150 nan 0.000 0.412 1608 K N 0.660 120.268 120.400 -1.319 0.000 2.471 1608 K HA 0.717 5.037 4.320 0.000 0.000 0.252 1608 K C -1.301 174.966 176.600 -0.555 0.000 0.938 1608 K CA -0.356 55.369 56.287 -0.936 0.000 0.796 1608 K CB 1.040 32.823 32.500 -1.196 0.000 1.161 1608 K HN 0.915 nan 8.250 nan 0.000 0.425 1609 I N -0.369 119.986 120.570 -0.358 0.000 2.509 1609 I HA 0.553 4.723 4.170 0.000 0.000 0.293 1609 I C -0.570 175.417 176.117 -0.216 0.000 1.020 1609 I CA -0.704 60.407 61.300 -0.315 0.000 1.088 1609 I CB 2.221 39.972 38.000 -0.415 0.000 1.267 1609 I HN 0.413 nan 8.210 nan 0.000 0.430 1610 E N 5.068 125.151 120.200 -0.195 0.000 2.089 1610 E HA 0.249 4.599 4.350 0.000 0.000 0.284 1610 E C -1.277 175.239 176.600 -0.139 0.000 1.023 1610 E CA -0.457 55.891 56.400 -0.086 0.000 0.819 1610 E CB 1.181 30.852 29.700 -0.049 0.000 1.076 1610 E HN 0.507 nan 8.360 nan 0.000 0.396 1611 F N 3.831 123.740 119.950 -0.068 0.000 2.679 1611 F HA -0.004 4.523 4.527 0.000 0.000 0.351 1611 F C 1.318 177.087 175.800 -0.052 0.000 1.279 1611 F CA -0.332 57.626 58.000 -0.069 0.000 1.227 1611 F CB -0.092 38.861 39.000 -0.078 0.000 1.623 1611 F HN 0.418 nan 8.300 nan 0.000 0.666 1612 L N -0.265 120.979 121.223 0.036 0.000 2.610 1612 L HA 0.185 4.525 4.340 0.000 0.000 0.232 1612 L C 0.605 177.489 176.870 0.024 0.000 1.149 1612 L CA 0.001 54.855 54.840 0.024 0.000 0.872 1612 L CB -1.561 40.493 42.059 -0.008 0.000 0.992 1612 L HN 0.277 nan 8.230 nan 0.000 0.447 1613 S N -0.938 114.786 115.700 0.038 0.000 2.588 1613 S HA 0.660 5.130 4.470 0.000 0.000 0.275 1613 S C 0.250 174.873 174.600 0.038 0.000 1.130 1613 S CA -0.648 57.566 58.200 0.023 0.000 0.855 1613 S CB 1.875 65.072 63.200 -0.004 0.000 1.116 1613 S HN 0.239 nan 8.310 nan 0.000 0.472 1614 K N 0.070 120.480 120.400 0.016 0.000 2.374 1614 K HA 0.255 4.575 4.320 0.000 0.000 0.202 1614 K C -0.074 176.524 176.600 -0.003 0.000 1.040 1614 K CA -0.082 56.211 56.287 0.009 0.000 1.085 1614 K CB -0.174 32.327 32.500 0.002 0.000 0.873 1614 K HN 0.665 nan 8.250 nan 0.000 0.539 1615 E N 3.013 123.207 120.200 -0.009 0.000 2.104 1615 E HA 0.012 4.362 4.350 0.000 0.000 0.278 1615 E C -0.975 175.607 176.600 -0.030 0.000 1.127 1615 E CA 0.074 56.462 56.400 -0.020 0.000 0.897 1615 E CB 0.350 30.035 29.700 -0.025 0.000 1.043 1615 E HN 0.123 nan 8.360 nan 0.000 0.410 1616 E N 5.919 126.101 120.200 -0.030 0.000 2.028 1616 E HA 0.170 4.520 4.350 0.000 0.000 0.266 1616 E C -0.244 176.326 176.600 -0.050 0.000 0.962 1616 E CA -0.314 56.062 56.400 -0.040 0.000 0.784 1616 E CB 0.745 30.428 29.700 -0.028 0.000 1.114 1616 E HN 0.536 nan 8.360 nan 0.000 0.414 1617 M N 1.398 120.955 119.600 -0.071 0.000 2.226 1617 M HA 0.370 4.850 4.480 0.000 0.000 0.324 1617 M C 0.805 177.047 176.300 -0.095 0.000 1.112 1617 M CA 0.484 55.730 55.300 -0.090 0.000 1.176 1617 M CB 0.584 33.107 32.600 -0.129 0.000 1.430 1617 M HN 0.713 nan 8.290 nan 0.000 0.462 1618 G N 0.247 108.991 108.800 -0.094 0.000 2.619 1618 G HA2 0.150 4.110 3.960 0.000 0.000 0.686 1618 G HA3 0.150 4.110 3.960 0.000 0.000 0.686 1618 G C -0.130 174.746 174.900 -0.041 0.000 1.256 1618 G CA -0.487 44.564 45.100 -0.080 0.000 0.826 1618 G HN 1.103 nan 8.290 nan 0.000 0.619 1619 G N -0.655 108.131 108.800 -0.024 0.000 3.581 1619 G HA2 0.668 4.628 3.960 0.000 0.000 0.248 1619 G HA3 0.668 4.628 3.960 0.000 0.000 0.248 1619 G C 0.936 175.847 174.900 0.018 0.000 1.037 1619 G CA 1.407 46.508 45.100 0.000 0.000 0.902 1619 G HN 1.629 nan 8.290 nan 0.000 0.512 1620 G N 0.883 109.691 108.800 0.014 0.000 2.580 1620 G HA2 0.339 4.299 3.960 0.000 0.000 0.225 1620 G HA3 0.339 4.299 3.960 0.000 0.000 0.225 1620 G C 1.119 176.053 174.900 0.057 0.000 1.521 1620 G CA -0.221 44.902 45.100 0.039 0.000 1.068 1620 G HN 0.179 nan 8.290 nan 0.000 0.564 1621 L N -0.618 120.656 121.223 0.085 0.000 2.478 1621 L HA 0.281 4.621 4.340 0.000 0.000 0.223 1621 L C 1.615 178.523 176.870 0.064 0.000 1.140 1621 L CA 0.709 55.641 54.840 0.154 0.000 0.842 1621 L CB -0.427 41.809 42.059 0.296 0.000 0.953 1621 L HN 0.162 nan 8.230 nan 0.000 0.452 1622 R N -0.815 119.634 120.500 -0.086 0.000 2.930 1622 R HA 0.709 5.049 4.340 0.000 0.000 0.257 1622 R C -0.838 175.399 176.300 -0.105 0.000 1.107 1622 R CA -1.120 54.861 56.100 -0.199 0.000 0.999 1622 R CB 1.578 31.607 30.300 -0.452 0.000 1.209 1622 R HN -0.211 nan 8.270 nan 0.000 0.486 1623 R N 0.053 120.494 120.500 -0.098 0.000 2.628 1623 R HA 0.575 4.915 4.340 0.000 0.000 0.288 1623 R C -1.743 174.502 176.300 -0.092 0.000 0.980 1623 R CA -0.490 55.567 56.100 -0.072 0.000 0.891 1623 R CB 2.229 32.509 30.300 -0.034 0.000 1.188 1623 R HN 0.793 nan 8.270 nan 0.000 0.450 1624 A N 2.888 125.649 122.820 -0.099 0.000 2.318 1624 A HA 0.721 5.041 4.320 0.000 0.000 0.324 1624 A C -1.118 176.409 177.584 -0.094 0.000 1.170 1624 A CA -0.588 51.387 52.037 -0.103 0.000 0.810 1624 A CB 1.290 20.218 19.000 -0.119 0.000 1.198 1624 A HN 0.411 nan 8.150 nan 0.000 0.484 1625 V N 3.098 122.952 119.914 -0.099 0.000 2.588 1625 V HA 0.311 4.432 4.120 0.000 0.000 0.304 1625 V C -0.091 175.945 176.094 -0.097 0.000 1.042 1625 V CA -0.853 61.396 62.300 -0.085 0.000 0.877 1625 V CB 1.941 33.722 31.823 -0.069 0.000 0.996 1625 V HN 0.942 nan 8.190 nan 0.000 0.425 1626 K N 3.015 123.368 120.400 -0.079 0.000 2.270 1626 K HA 0.663 4.983 4.320 0.000 0.000 0.276 1626 K C -0.432 176.092 176.600 -0.127 0.000 1.023 1626 K CA -0.257 55.981 56.287 -0.081 0.000 0.955 1626 K CB 1.625 34.090 32.500 -0.059 0.000 0.975 1626 K HN 0.623 nan 8.250 nan 0.000 0.471 1627 V N -0.161 119.662 119.914 -0.152 0.000 3.160 1627 V HA 0.618 4.738 4.120 0.000 0.000 0.310 1627 V C -1.274 174.748 176.094 -0.120 0.000 1.181 1627 V CA -1.292 60.851 62.300 -0.263 0.000 1.047 1627 V CB 1.669 33.154 31.823 -0.564 0.000 1.068 1627 V HN 0.614 nan 8.190 nan 0.000 0.441 1628 L N 1.457 122.599 121.223 -0.135 0.000 2.342 1628 L HA 0.807 5.147 4.340 0.000 0.000 0.271 1628 L C -0.424 176.407 176.870 -0.065 0.000 1.008 1628 L CA -0.171 54.648 54.840 -0.034 0.000 0.818 1628 L CB 1.697 43.738 42.059 -0.030 0.000 1.296 1628 L HN 1.118 nan 8.230 nan 0.000 0.427 1629 C N 2.849 122.161 119.300 0.021 0.000 2.255 1629 C HA 0.479 4.939 4.460 0.000 0.000 0.326 1629 C C 1.439 176.407 174.990 -0.037 0.000 1.258 1629 C CA -0.085 58.883 59.018 -0.083 0.000 1.676 1629 C CB -0.123 27.567 27.740 -0.083 0.000 2.314 1629 C HN 1.024 nan 8.230 nan 0.000 0.509 1630 T N 4.804 119.292 114.554 -0.111 0.000 2.814 1630 T HA 0.149 4.499 4.350 0.000 0.000 0.254 1630 T C 0.379 175.148 174.700 0.114 0.000 1.037 1630 T CA 0.913 63.016 62.100 0.004 0.000 1.143 1630 T CB 0.018 68.890 68.868 0.006 0.000 0.866 1630 T HN 0.888 nan 8.240 nan 0.000 0.431 1631 W N 0.929 122.210 121.300 -0.033 0.000 3.213 1631 W HA 0.643 5.304 4.660 0.000 0.000 0.318 1631 W C -1.792 174.681 176.519 -0.076 0.000 1.248 1631 W CA -1.291 56.028 57.345 -0.043 0.000 1.187 1631 W CB 1.012 30.451 29.460 -0.035 0.000 1.403 1631 W HN 0.127 nan 8.180 nan 0.000 0.556 1632 S N 0.364 116.239 115.700 0.293 0.000 2.619 1632 S HA 0.230 4.700 4.470 0.000 0.000 0.280 1632 S C -0.881 173.873 174.600 0.256 0.000 1.150 1632 S CA -0.698 57.586 58.200 0.141 0.000 0.978 1632 S CB 2.351 65.485 63.200 -0.110 0.000 1.041 1632 S HN 0.551 nan 8.310 nan 0.000 0.485 1633 E N 2.381 122.760 120.200 0.300 0.000 2.585 1633 E HA -0.082 4.268 4.350 0.000 0.000 0.252 1633 E C -0.072 176.561 176.600 0.056 0.000 0.981 1633 E CA 0.429 56.889 56.400 0.101 0.000 0.943 1633 E CB -0.006 29.756 29.700 0.103 0.000 0.923 1633 E HN 0.839 nan 8.360 nan 0.000 0.486 1634 H N 3.147 122.245 119.070 0.046 0.000 3.211 1634 H HA -0.184 4.372 4.556 0.000 0.000 0.240 1634 H C -0.541 174.793 175.328 0.010 0.000 1.148 1634 H CA 1.134 57.194 56.048 0.020 0.000 1.160 1634 H CB -1.308 28.462 29.762 0.013 0.000 1.232 1634 H HN 0.821 nan 8.280 nan 0.000 0.321 1635 D N -0.791 119.661 120.400 0.087 0.000 2.697 1635 D HA -0.219 4.421 4.640 0.000 0.000 0.238 1635 D C 1.332 177.630 176.300 -0.003 0.000 1.152 1635 D CA 0.986 55.011 54.000 0.040 0.000 0.666 1635 D CB -1.486 39.341 40.800 0.045 0.000 1.037 1635 D HN 0.622 nan 8.370 nan 0.000 0.423 1636 I N -1.166 119.367 120.570 -0.062 0.000 2.439 1636 I HA -0.110 4.060 4.170 0.000 0.000 0.251 1636 I C 0.712 176.627 176.117 -0.337 0.000 1.139 1636 I CA 0.967 62.154 61.300 -0.189 0.000 1.438 1636 I CB 0.264 38.100 38.000 -0.272 0.000 1.085 1636 I HN 0.088 nan 8.210 nan 0.000 0.427 1637 L N 0.869 121.906 121.223 -0.309 0.000 2.313 1637 L HA 0.426 4.766 4.340 0.000 0.000 0.268 1637 L C -0.314 176.506 176.870 -0.083 0.000 1.010 1637 L CA -0.948 53.704 54.840 -0.314 0.000 0.814 1637 L CB 1.467 43.147 42.059 -0.631 0.000 1.304 1637 L HN -0.139 nan 8.230 nan 0.000 0.441 1638 K N 1.123 121.585 120.400 0.103 0.000 2.253 1638 K HA 0.249 4.569 4.320 0.000 0.000 0.277 1638 K C -0.207 176.463 176.600 0.117 0.000 1.053 1638 K CA -0.345 55.950 56.287 0.013 0.000 0.892 1638 K CB 1.439 33.749 32.500 -0.316 0.000 1.102 1638 K HN 0.670 nan 8.250 nan 0.000 0.469 1639 S N 1.470 117.227 115.700 0.094 0.000 2.552 1639 S HA 0.164 4.634 4.470 0.000 0.000 0.289 1639 S C 1.058 175.792 174.600 0.223 0.000 1.304 1639 S CA 0.130 58.413 58.200 0.140 0.000 1.063 1639 S CB 0.624 63.908 63.200 0.140 0.000 0.848 1639 S HN 0.922 nan 8.310 nan 0.000 0.499 1640 G N 1.761 110.673 108.800 0.187 0.000 2.221 1640 G HA2 -0.203 3.757 3.960 0.000 0.000 0.265 1640 G HA3 -0.203 3.757 3.960 0.000 0.000 0.265 1640 G C -0.082 174.933 174.900 0.192 0.000 1.041 1640 G CA 0.360 45.558 45.100 0.162 0.000 0.807 1640 G HN 1.022 nan 8.290 nan 0.000 0.502 1641 H N -1.380 117.745 119.070 0.092 0.000 2.768 1641 H HA 0.451 5.007 4.556 0.000 0.000 0.371 1641 H C 0.086 175.460 175.328 0.078 0.000 1.151 1641 H CA -0.881 55.207 56.048 0.066 0.000 1.165 1641 H CB 1.792 31.604 29.762 0.085 0.000 1.722 1641 H HN 0.096 nan 8.280 nan 0.000 0.543 1642 L N 2.969 124.199 121.223 0.011 0.000 2.349 1642 L HA 0.206 4.546 4.340 0.000 0.000 0.275 1642 L C -0.847 175.938 176.870 -0.141 0.000 1.115 1642 L CA -0.045 54.789 54.840 -0.011 0.000 0.820 1642 L CB 0.265 42.286 42.059 -0.063 0.000 1.135 1642 L HN 0.447 nan 8.230 nan 0.000 0.445 1643 Y N 2.549 122.834 120.300 -0.024 0.000 2.605 1643 Y HA 0.514 5.064 4.550 0.000 0.000 0.343 1643 Y C -0.088 175.781 175.900 -0.053 0.000 1.036 1643 Y CA -0.878 57.215 58.100 -0.012 0.000 1.065 1643 Y CB 2.024 40.474 38.460 -0.017 0.000 1.288 1643 Y HN 0.210 nan 8.280 nan 0.000 0.481 1644 I N 3.387 124.034 120.570 0.130 0.000 2.404 1644 I HA 0.374 4.544 4.170 0.000 0.000 0.293 1644 I C -0.553 175.588 176.117 0.040 0.000 0.992 1644 I CA -0.636 60.685 61.300 0.035 0.000 1.149 1644 I CB 1.409 39.419 38.000 0.017 0.000 1.315 1644 I HN 0.490 nan 8.210 nan 0.000 0.446 1645 I N 6.352 126.887 120.570 -0.059 0.000 2.404 1645 I HA 0.303 4.473 4.170 0.000 0.000 0.293 1645 I C -0.193 175.858 176.117 -0.111 0.000 0.992 1645 I CA -0.656 60.586 61.300 -0.097 0.000 1.149 1645 I CB 1.458 39.273 38.000 -0.308 0.000 1.315 1645 I HN 0.413 nan 8.210 nan 0.000 0.446 1646 K N 4.487 124.878 120.400 -0.014 0.000 2.324 1646 K HA 0.627 4.948 4.320 0.000 0.000 0.253 1646 K C -0.976 175.658 176.600 0.057 0.000 0.932 1646 K CA -0.621 55.644 56.287 -0.037 0.000 0.799 1646 K CB 2.470 34.929 32.500 -0.068 0.000 1.154 1646 K HN 0.402 nan 8.250 nan 0.000 0.425 1647 S N 1.685 117.397 115.700 0.019 0.000 2.595 1647 S HA 0.627 5.097 4.470 0.000 0.000 0.281 1647 S C -1.135 173.468 174.600 0.004 0.000 1.117 1647 S CA -0.739 57.571 58.200 0.183 0.000 0.873 1647 S CB 0.540 63.960 63.200 0.366 0.000 1.108 1647 S HN 0.376 nan 8.310 nan 0.000 0.477 1648 F N 1.601 121.630 119.950 0.131 0.000 2.368 1648 F HA 0.498 5.025 4.527 0.000 0.000 0.315 1648 F C 0.414 176.275 175.800 0.101 0.000 1.145 1648 F CA -0.691 57.367 58.000 0.097 0.000 1.095 1648 F CB 0.480 39.525 39.000 0.075 0.000 1.286 1648 F HN 0.309 nan 8.300 nan 0.000 0.530 1649 L N 3.040 124.442 121.223 0.298 0.000 2.305 1649 L HA 0.200 4.540 4.340 0.000 0.000 0.281 1649 L C -1.550 175.441 176.870 0.202 0.000 1.085 1649 L CA -1.535 53.425 54.840 0.199 0.000 0.813 1649 L CB 0.931 43.084 42.059 0.157 0.000 1.157 1649 L HN 0.389 nan 8.230 nan 0.000 0.436 1650 P HA -0.276 nan 4.420 nan 0.000 0.220 1650 P C 1.167 178.546 177.300 0.131 0.000 1.155 1650 P CA 1.432 64.612 63.100 0.132 0.000 0.880 1650 P CB 0.072 31.833 31.700 0.101 0.000 0.790 1651 E N -0.406 119.869 120.200 0.125 0.000 2.033 1651 E HA -0.165 4.185 4.350 0.000 0.000 0.199 1651 E C 2.034 178.727 176.600 0.155 0.000 1.011 1651 E CA 1.575 58.046 56.400 0.118 0.000 0.815 1651 E CB -1.767 27.997 29.700 0.106 0.000 0.755 1651 E HN 0.118 nan 8.360 nan 0.000 0.451 1652 V N 1.555 121.594 119.914 0.209 0.000 2.282 1652 V HA -0.282 3.838 4.120 0.000 0.000 0.249 1652 V C 2.621 178.900 176.094 0.308 0.000 1.057 1652 V CA 1.987 64.465 62.300 0.297 0.000 1.032 1652 V CB -0.666 31.382 31.823 0.374 0.000 0.645 1652 V HN 0.072 nan 8.190 nan 0.000 0.447 1653 I N 0.606 121.299 120.570 0.204 0.000 2.099 1653 I HA -0.225 3.945 4.170 0.000 0.000 0.239 1653 I C 2.271 178.494 176.117 0.176 0.000 1.066 1653 I CA 1.855 63.250 61.300 0.157 0.000 1.324 1653 I CB -0.809 37.259 38.000 0.112 0.000 1.037 1653 I HN 0.277 nan 8.210 nan 0.000 0.401 1654 N N -0.104 118.675 118.700 0.132 0.000 2.096 1654 N HA -0.206 4.534 4.740 0.000 0.000 0.195 1654 N C 1.816 177.373 175.510 0.079 0.000 1.017 1654 N CA 2.062 55.168 53.050 0.093 0.000 0.870 1654 N CB -0.642 37.888 38.487 0.073 0.000 1.024 1654 N HN 0.372 nan 8.380 nan 0.000 0.434 1655 T N -1.147 113.462 114.554 0.093 0.000 2.737 1655 T HA -0.110 4.240 4.350 0.000 0.000 0.265 1655 T C 1.223 175.881 174.700 -0.070 0.000 1.038 1655 T CA 1.077 63.175 62.100 -0.004 0.000 1.144 1655 T CB -0.349 68.510 68.868 -0.014 0.000 0.866 1655 T HN 0.403 nan 8.240 nan 0.000 0.434 1656 W N 1.184 122.488 121.300 0.007 0.000 3.047 1656 W HA 0.217 4.877 4.660 0.000 0.000 0.250 1656 W C 2.757 179.287 176.519 0.018 0.000 1.314 1656 W CA 0.075 57.429 57.345 0.015 0.000 1.540 1656 W CB -0.383 29.115 29.460 0.064 0.000 1.127 1656 W HN 0.176 nan 8.180 nan 0.000 0.679 1657 S N -0.296 115.516 115.700 0.187 0.000 2.399 1657 S HA -0.158 4.312 4.470 0.000 0.000 0.231 1657 S C 1.755 176.383 174.600 0.046 0.000 1.022 1657 S CA 1.857 60.127 58.200 0.117 0.000 0.983 1657 S CB -0.341 62.905 63.200 0.078 0.000 0.803 1657 S HN 0.069 nan 8.310 nan 0.000 0.480 1658 S N 0.579 116.275 115.700 -0.008 0.000 2.720 1658 S HA 0.289 4.759 4.470 0.000 0.000 0.222 1658 S C 0.894 175.427 174.600 -0.112 0.000 0.958 1658 S CA 0.078 58.240 58.200 -0.063 0.000 0.943 1658 S CB -0.047 63.099 63.200 -0.090 0.000 0.779 1658 S HN 0.501 nan 8.310 nan 0.000 0.526 1659 I N -1.697 118.810 120.570 -0.106 0.000 4.547 1659 I HA 0.197 4.367 4.170 0.000 0.000 0.303 1659 I C -0.716 175.213 176.117 -0.313 0.000 1.188 1659 I CA 0.525 61.684 61.300 -0.236 0.000 1.320 1659 I CB 0.027 37.850 38.000 -0.296 0.000 1.495 1659 I HN 0.133 nan 8.210 nan 0.000 0.462 1660 Y N 2.137 122.448 120.300 0.019 0.000 2.836 1660 Y HA 0.320 4.870 4.550 0.000 0.000 0.359 1660 Y C 1.394 177.257 175.900 -0.062 0.000 1.060 1660 Y CA -0.804 57.243 58.100 -0.088 0.000 1.161 1660 Y CB 0.675 39.081 38.460 -0.090 0.000 1.225 1660 Y HN -0.096 nan 8.280 nan 0.000 0.621 1661 K N 0.969 121.400 120.400 0.053 0.000 2.152 1661 K HA -0.109 4.211 4.320 0.000 0.000 0.206 1661 K C -0.068 176.557 176.600 0.041 0.000 1.048 1661 K CA 1.414 57.722 56.287 0.035 0.000 0.933 1661 K CB 0.218 32.720 32.500 0.002 0.000 0.721 1661 K HN 0.531 nan 8.250 nan 0.000 0.447 1662 E N 0.575 120.797 120.200 0.037 0.000 2.199 1662 E HA 0.114 4.464 4.350 0.000 0.000 0.269 1662 E C -1.109 175.522 176.600 0.052 0.000 0.899 1662 E CA -0.568 55.853 56.400 0.036 0.000 0.772 1662 E CB 1.370 31.085 29.700 0.026 0.000 1.155 1662 E HN 0.098 nan 8.360 nan 0.000 0.408 1663 D N 2.212 122.636 120.400 0.040 0.000 2.697 1663 D HA -0.170 4.470 4.640 0.000 0.000 0.235 1663 D C 0.686 176.980 176.300 -0.009 0.000 1.167 1663 D CA 1.126 55.135 54.000 0.015 0.000 0.656 1663 D CB -1.513 39.267 40.800 -0.033 0.000 1.025 1663 D HN 0.480 nan 8.370 nan 0.000 0.419 1664 T N -1.285 113.270 114.554 0.002 0.000 2.635 1664 T HA -0.193 4.157 4.350 0.000 0.000 0.267 1664 T C 2.226 176.820 174.700 -0.177 0.000 1.040 1664 T CA 1.467 63.543 62.100 -0.039 0.000 1.156 1664 T CB -0.085 68.811 68.868 0.047 0.000 0.863 1664 T HN 0.275 nan 8.240 nan 0.000 0.430 1665 V N 1.882 121.738 119.914 -0.098 0.000 2.252 1665 V HA -0.168 3.953 4.120 0.000 0.000 0.249 1665 V C 2.463 178.450 176.094 -0.177 0.000 1.056 1665 V CA 1.820 64.066 62.300 -0.089 0.000 1.022 1665 V CB -0.918 30.955 31.823 0.083 0.000 0.641 1665 V HN 0.350 nan 8.190 nan 0.000 0.445 1666 L N -0.071 120.996 121.223 -0.261 0.000 2.012 1666 L HA -0.225 4.115 4.340 0.000 0.000 0.210 1666 L C 2.281 178.759 176.870 -0.654 0.000 1.073 1666 L CA 2.256 56.728 54.840 -0.612 0.000 0.748 1666 L CB -1.097 40.342 42.059 -1.032 0.000 0.891 1666 L HN 0.414 nan 8.230 nan 0.000 0.431 1667 H N -0.855 117.825 119.070 -0.650 0.000 2.353 1667 H HA -0.103 4.453 4.556 0.000 0.000 0.300 1667 H C 2.197 177.063 175.328 -0.771 0.000 1.090 1667 H CA 2.268 57.822 56.048 -0.824 0.000 1.327 1667 H CB -0.156 28.817 29.762 -1.315 0.000 1.383 1667 H HN 0.322 nan 8.280 nan 0.000 0.508 1668 L N -0.907 119.930 121.223 -0.642 0.000 2.083 1668 L HA -0.241 4.099 4.340 0.000 0.000 0.209 1668 L C 2.445 179.170 176.870 -0.243 0.000 1.083 1668 L CA 0.900 55.337 54.840 -0.672 0.000 0.752 1668 L CB -0.511 40.789 42.059 -1.265 0.000 0.899 1668 L HN 0.456 nan 8.230 nan 0.000 0.433 1669 C N -0.064 119.163 119.300 -0.122 0.000 2.446 1669 C HA -0.122 4.338 4.460 0.000 0.000 0.277 1669 C C 2.788 177.749 174.990 -0.049 0.000 1.275 1669 C CA 0.373 59.422 59.018 0.052 0.000 1.727 1669 C CB -0.746 27.017 27.740 0.038 0.000 2.010 1669 C HN 0.428 nan 8.230 nan 0.000 0.486 1670 L N 0.357 121.412 121.223 -0.280 0.000 2.042 1670 L HA -0.203 4.138 4.340 0.000 0.000 0.210 1670 L C 2.868 179.781 176.870 0.072 0.000 1.076 1670 L CA 1.641 56.330 54.840 -0.251 0.000 0.749 1670 L CB -0.685 41.040 42.059 -0.556 0.000 0.893 1670 L HN 0.375 nan 8.230 nan 0.000 0.432 1671 R N -0.402 120.083 120.500 -0.025 0.000 2.092 1671 R HA -0.116 4.224 4.340 0.000 0.000 0.231 1671 R C 2.215 178.588 176.300 0.122 0.000 1.119 1671 R CA 0.908 57.038 56.100 0.050 0.000 0.970 1671 R CB -0.232 30.044 30.300 -0.040 0.000 0.864 1671 R HN 0.397 nan 8.270 nan 0.000 0.440 1672 E N 0.847 121.126 120.200 0.131 0.000 2.077 1672 E HA -0.164 4.186 4.350 0.000 0.000 0.193 1672 E C 2.090 178.785 176.600 0.158 0.000 0.989 1672 E CA 1.122 57.621 56.400 0.166 0.000 0.800 1672 E CB -0.087 29.737 29.700 0.206 0.000 0.746 1672 E HN 0.375 nan 8.360 nan 0.000 0.452 1673 I N 1.052 121.743 120.570 0.203 0.000 2.286 1673 I HA -0.260 3.910 4.170 0.000 0.000 0.245 1673 I C 2.547 178.748 176.117 0.139 0.000 1.104 1673 I CA 0.955 62.376 61.300 0.202 0.000 1.397 1673 I CB -0.212 38.015 38.000 0.378 0.000 1.072 1673 I HN 0.046 nan 8.210 nan 0.000 0.417 1674 Q N 0.264 120.183 119.800 0.199 0.000 2.124 1674 Q HA -0.289 4.051 4.340 0.000 0.000 0.202 1674 Q C 2.213 178.304 176.000 0.152 0.000 0.977 1674 Q CA 1.597 57.480 55.803 0.134 0.000 0.850 1674 Q CB -0.200 28.647 28.738 0.182 0.000 0.901 1674 Q HN 0.532 nan 8.270 nan 0.000 0.429 1675 Q N 0.895 120.805 119.800 0.185 0.000 2.084 1675 Q HA -0.285 4.055 4.340 0.000 0.000 0.202 1675 Q C 2.071 178.060 176.000 -0.019 0.000 0.978 1675 Q CA 1.722 57.624 55.803 0.165 0.000 0.844 1675 Q CB 0.012 28.849 28.738 0.165 0.000 0.898 1675 Q HN 0.333 nan 8.270 nan 0.000 0.426 1676 Q N -0.222 119.564 119.800 -0.025 0.000 2.119 1676 Q HA -0.205 4.135 4.340 0.000 0.000 0.201 1676 Q C 2.068 177.983 176.000 -0.142 0.000 0.972 1676 Q CA 1.527 57.258 55.803 -0.120 0.000 0.847 1676 Q CB -0.036 28.688 28.738 -0.024 0.000 0.903 1676 Q HN 0.165 nan 8.270 nan 0.000 0.433 1677 R N 0.244 120.702 120.500 -0.070 0.000 2.096 1677 R HA -0.078 4.262 4.340 0.000 0.000 0.235 1677 R C 1.851 178.118 176.300 -0.054 0.000 1.127 1677 R CA 1.692 57.750 56.100 -0.069 0.000 0.968 1677 R CB -0.862 29.384 30.300 -0.090 0.000 0.861 1677 R HN 0.344 nan 8.270 nan 0.000 0.440 1678 A N 0.264 123.062 122.820 -0.038 0.000 1.883 1678 A HA -0.076 4.244 4.320 0.000 0.000 0.217 1678 A C 2.402 179.925 177.584 -0.102 0.000 1.186 1678 A CA 1.949 53.966 52.037 -0.033 0.000 0.624 1678 A CB -1.177 17.787 19.000 -0.060 0.000 0.822 1678 A HN 0.483 nan 8.150 nan 0.000 0.444 1679 A N -0.812 121.852 122.820 -0.260 0.000 1.908 1679 A HA -0.236 4.084 4.320 0.000 0.000 0.218 1679 A C 2.130 179.624 177.584 -0.150 0.000 1.181 1679 A CA 1.744 53.540 52.037 -0.401 0.000 0.627 1679 A CB -0.601 17.691 19.000 -1.180 0.000 0.818 1679 A HN 0.674 nan 8.150 nan 0.000 0.445 1680 Q N -0.450 119.298 119.800 -0.087 0.000 2.084 1680 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 1680 Q C 2.083 178.194 176.000 0.185 0.000 0.978 1680 Q CA 1.697 57.580 55.803 0.133 0.000 0.844 1680 Q CB -0.199 28.591 28.738 0.088 0.000 0.898 1680 Q HN 0.645 nan 8.270 nan 0.000 0.426 1681 K N 0.427 120.900 120.400 0.122 0.000 2.097 1681 K HA -0.115 4.205 4.320 0.000 0.000 0.206 1681 K C 2.043 178.819 176.600 0.293 0.000 1.049 1681 K CA 0.899 57.283 56.287 0.161 0.000 0.933 1681 K CB -0.055 32.498 32.500 0.090 0.000 0.717 1681 K HN 0.171 nan 8.250 nan 0.000 0.442 1682 L N 0.115 121.524 121.223 0.309 0.000 2.109 1682 L HA -0.152 4.188 4.340 0.000 0.000 0.207 1682 L C 2.605 179.808 176.870 0.556 0.000 1.086 1682 L CA 1.086 56.217 54.840 0.484 0.000 0.760 1682 L CB -0.384 41.963 42.059 0.481 0.000 0.910 1682 L HN 0.206 nan 8.230 nan 0.000 0.437 1683 T N -0.900 113.911 114.554 0.429 0.000 2.867 1683 T HA -0.201 4.149 4.350 0.000 0.000 0.268 1683 T C 1.648 176.462 174.700 0.189 0.000 1.057 1683 T CA 1.016 63.237 62.100 0.202 0.000 1.136 1683 T CB -0.181 68.710 68.868 0.039 0.000 0.874 1683 T HN 0.255 nan 8.240 nan 0.000 0.466 1684 F N 1.719 121.737 119.950 0.113 0.000 2.134 1684 F HA 0.056 4.583 4.527 0.000 0.000 0.299 1684 F C 2.316 178.153 175.800 0.062 0.000 1.097 1684 F CA 1.208 59.249 58.000 0.069 0.000 1.264 1684 F CB -0.561 38.482 39.000 0.072 0.000 1.001 1684 F HN 0.202 nan 8.300 nan 0.000 0.479 1685 A N -0.213 122.807 122.820 0.335 0.000 1.898 1685 A HA -0.168 4.152 4.320 0.000 0.000 0.216 1685 A C 2.107 179.680 177.584 -0.019 0.000 1.181 1685 A CA 1.394 53.561 52.037 0.216 0.000 0.620 1685 A CB -1.525 17.651 19.000 0.293 0.000 0.819 1685 A HN 0.503 nan 8.150 nan 0.000 0.442 1686 F N 1.734 121.483 119.950 -0.334 0.000 2.069 1686 F HA -0.231 4.296 4.527 0.000 0.000 0.298 1686 F C 2.082 177.592 175.800 -0.482 0.000 1.113 1686 F CA 2.228 59.745 58.000 -0.806 0.000 1.214 1686 F CB -0.286 38.182 39.000 -0.887 0.000 0.978 1686 F HN 0.216 nan 8.300 nan 0.000 0.474 1687 N N 0.459 118.969 118.700 -0.317 0.000 2.166 1687 N HA -0.236 4.504 4.740 0.000 0.000 0.186 1687 N C 1.891 177.161 175.510 -0.398 0.000 1.019 1687 N CA 1.501 54.320 53.050 -0.385 0.000 0.856 1687 N CB -0.731 37.597 38.487 -0.264 0.000 0.993 1687 N HN 0.629 nan 8.380 nan 0.000 0.426 1688 Q N 0.310 119.885 119.800 -0.375 0.000 2.079 1688 Q HA -0.025 4.315 4.340 0.000 0.000 0.200 1688 Q C 1.630 177.500 176.000 -0.216 0.000 0.974 1688 Q CA 1.316 56.940 55.803 -0.300 0.000 0.840 1688 Q CB 0.009 28.585 28.738 -0.270 0.000 0.898 1688 Q HN 0.300 nan 8.270 nan 0.000 0.430 1689 M N 1.141 120.609 119.600 -0.220 0.000 2.516 1689 M HA 0.105 4.585 4.480 0.000 0.000 0.259 1689 M C 0.397 176.555 176.300 -0.236 0.000 1.146 1689 M CA 0.076 55.285 55.300 -0.151 0.000 1.122 1689 M CB 0.335 32.921 32.600 -0.024 0.000 1.341 1689 M HN 0.055 nan 8.290 nan 0.000 0.478 1690 K N 2.189 122.308 120.400 -0.469 0.000 2.518 1690 K HA 0.116 4.437 4.320 0.000 0.000 0.276 1690 K C -2.569 173.847 176.600 -0.307 0.000 0.974 1690 K CA -1.065 54.898 56.287 -0.540 0.000 0.986 1690 K CB -0.476 31.434 32.500 -0.983 0.000 0.901 1690 K HN -0.123 nan 8.250 nan 0.000 0.497 1691 P HA -0.015 nan 4.420 nan 0.000 0.266 1691 P C 0.079 177.297 177.300 -0.137 0.000 1.195 1691 P CA -0.327 62.694 63.100 -0.132 0.000 0.768 1691 P CB 0.541 32.190 31.700 -0.084 0.000 0.838 1692 K N 1.214 121.550 120.400 -0.106 0.000 2.211 1692 K HA -0.110 4.211 4.320 0.000 0.000 0.204 1692 K C 1.704 178.252 176.600 -0.087 0.000 1.047 1692 K CA 1.692 57.919 56.287 -0.099 0.000 0.935 1692 K CB -0.922 31.532 32.500 -0.076 0.000 0.728 1692 K HN 0.577 nan 8.250 nan 0.000 0.452 1693 S N 0.687 116.345 115.700 -0.069 0.000 2.447 1693 S HA -0.047 4.423 4.470 0.000 0.000 0.233 1693 S C 1.167 175.739 174.600 -0.048 0.000 1.006 1693 S CA 0.281 58.451 58.200 -0.049 0.000 0.957 1693 S CB -0.451 62.730 63.200 -0.031 0.000 0.773 1693 S HN 0.174 nan 8.310 nan 0.000 0.507 1694 I N 3.813 124.341 120.570 -0.071 0.000 2.379 1694 I HA 0.184 4.354 4.170 0.000 0.000 0.290 1694 I C -1.296 174.776 176.117 -0.076 0.000 1.063 1694 I CA -1.800 59.468 61.300 -0.053 0.000 1.351 1694 I CB 1.317 39.264 38.000 -0.089 0.000 1.410 1694 I HN 0.086 nan 8.210 nan 0.000 0.505 1695 P HA 0.019 nan 4.420 nan 0.000 0.251 1695 P C -0.388 176.706 177.300 -0.344 0.000 1.223 1695 P CA 0.657 63.648 63.100 -0.183 0.000 0.796 1695 P CB 0.305 31.896 31.700 -0.183 0.000 1.068 1696 Y N -0.385 119.874 120.300 -0.069 0.000 2.509 1696 Y HA 0.461 5.011 4.550 0.000 0.000 0.341 1696 Y C 0.392 176.244 175.900 -0.079 0.000 1.038 1696 Y CA -0.567 57.487 58.100 -0.077 0.000 1.089 1696 Y CB 2.154 40.568 38.460 -0.077 0.000 1.241 1696 Y HN -0.300 nan 8.280 nan 0.000 0.468 1697 S N 3.834 119.566 115.700 0.054 0.000 2.707 1697 S HA 0.416 4.886 4.470 0.000 0.000 0.303 1697 S C -2.913 171.610 174.600 -0.129 0.000 1.132 1697 S CA -1.413 56.768 58.200 -0.031 0.000 1.046 1697 S CB 1.417 64.564 63.200 -0.088 0.000 1.004 1697 S HN 0.272 nan 8.310 nan 0.000 0.483 1698 P HA 0.374 nan 4.420 nan 0.000 0.268 1698 P C -0.519 176.510 177.300 -0.453 0.000 1.205 1698 P CA -0.353 62.437 63.100 -0.516 0.000 0.771 1698 P CB 0.451 31.596 31.700 -0.926 0.000 0.858 1699 R N 2.698 122.907 120.500 -0.485 0.000 2.533 1699 R HA 0.523 4.863 4.340 0.000 0.000 0.288 1699 R C -1.507 174.554 176.300 -0.399 0.000 1.039 1699 R CA -0.443 55.475 56.100 -0.304 0.000 0.909 1699 R CB 0.591 30.797 30.300 -0.157 0.000 1.195 1699 R HN 0.220 nan 8.270 nan 0.000 0.438 1700 F N 4.139 124.042 119.950 -0.079 0.000 2.399 1700 F HA 0.418 4.945 4.527 0.000 0.000 0.334 1700 F C 0.384 176.172 175.800 -0.021 0.000 1.097 1700 F CA -0.715 57.258 58.000 -0.045 0.000 1.076 1700 F CB 1.154 40.135 39.000 -0.031 0.000 1.162 1700 F HN 0.198 nan 8.300 nan 0.000 0.495 1701 L N 1.919 123.239 121.223 0.162 0.000 2.467 1701 L HA 0.126 4.466 4.340 0.000 0.000 0.270 1701 L C 0.547 177.456 176.870 0.065 0.000 1.205 1701 L CA -0.101 54.799 54.840 0.099 0.000 0.828 1701 L CB 0.277 42.398 42.059 0.102 0.000 1.101 1701 L HN 0.598 nan 8.230 nan 0.000 0.479 1702 E N 1.025 121.225 120.200 0.000 0.000 2.313 1702 E HA 0.321 4.671 4.350 0.000 0.000 0.276 1702 E C -1.293 175.145 176.600 -0.271 0.000 1.031 1702 E CA -0.438 55.858 56.400 -0.173 0.000 0.857 1702 E CB 1.491 31.038 29.700 -0.255 0.000 1.040 1702 E HN 0.246 nan 8.360 nan 0.000 0.408 1703 V N 4.984 124.692 119.914 -0.343 0.000 2.540 1703 V HA 0.416 4.536 4.120 0.000 0.000 0.302 1703 V C -0.671 175.233 176.094 -0.317 0.000 1.035 1703 V CA -0.672 61.516 62.300 -0.188 0.000 0.873 1703 V CB 0.979 32.812 31.823 0.017 0.000 0.992 1703 V HN 0.499 nan 8.190 nan 0.000 0.428 1704 F N 3.413 123.498 119.950 0.225 0.000 2.541 1704 F HA 0.709 5.236 4.527 0.000 0.000 0.331 1704 F C -0.174 175.822 175.800 0.327 0.000 1.057 1704 F CA -1.023 57.138 58.000 0.268 0.000 0.975 1704 F CB 1.604 40.722 39.000 0.196 0.000 1.246 1704 F HN 0.308 nan 8.300 nan 0.000 0.484 1705 L N 2.656 124.247 121.223 0.614 0.000 2.307 1705 L HA 0.678 5.018 4.340 0.000 0.000 0.282 1705 L C -1.318 175.902 176.870 0.582 0.000 1.051 1705 L CA -0.474 54.678 54.840 0.521 0.000 0.804 1705 L CB 1.167 43.446 42.059 0.366 0.000 1.197 1705 L HN 0.640 nan 8.230 nan 0.000 0.431 1706 L N 4.665 126.223 121.223 0.558 0.000 2.401 1706 L HA 0.516 4.856 4.340 0.000 0.000 0.266 1706 L C -1.950 175.117 176.870 0.330 0.000 0.991 1706 L CA -0.767 54.329 54.840 0.427 0.000 0.818 1706 L CB 1.917 44.170 42.059 0.323 0.000 1.321 1706 L HN 0.705 nan 8.230 nan 0.000 0.413 1707 Y N 4.614 124.860 120.300 -0.089 0.000 2.331 1707 Y HA 0.451 5.001 4.550 0.000 0.000 0.334 1707 Y C -1.002 174.720 175.900 -0.296 0.000 0.960 1707 Y CA -1.067 56.667 58.100 -0.610 0.000 1.130 1707 Y CB 1.539 39.288 38.460 -1.185 0.000 1.164 1707 Y HN 0.670 nan 8.280 nan 0.000 0.458 1708 C N 7.817 126.529 119.300 -0.980 0.000 2.251 1708 C HA 0.354 4.814 4.460 0.000 0.000 0.323 1708 C C 1.205 175.631 174.990 -0.939 0.000 1.241 1708 C CA -0.304 58.274 59.018 -0.733 0.000 1.601 1708 C CB -1.265 26.365 27.740 -0.183 0.000 2.251 1708 C HN 1.136 nan 8.230 nan 0.000 0.488 1709 H N 1.808 120.439 119.070 -0.733 0.000 2.321 1709 H HA -0.097 4.459 4.556 0.000 0.000 0.300 1709 H C 2.108 177.263 175.328 -0.288 0.000 1.087 1709 H CA 1.601 57.355 56.048 -0.489 0.000 1.319 1709 H CB 0.007 29.636 29.762 -0.222 0.000 1.379 1709 H HN 0.645 nan 8.280 nan 0.000 0.501 1710 S N 1.114 116.695 115.700 -0.199 0.000 2.356 1710 S HA -0.155 4.315 4.470 0.000 0.000 0.223 1710 S C 2.403 176.907 174.600 -0.159 0.000 1.032 1710 S CA 0.955 59.063 58.200 -0.154 0.000 1.005 1710 S CB -0.292 62.799 63.200 -0.182 0.000 0.867 1710 S HN 0.589 nan 8.310 nan 0.000 0.449 1711 A N 0.615 123.319 122.820 -0.193 0.000 2.169 1711 A HA 0.490 4.810 4.320 0.000 0.000 0.212 1711 A C 1.633 179.140 177.584 -0.128 0.000 1.153 1711 A CA 0.646 52.610 52.037 -0.122 0.000 0.756 1711 A CB -0.973 18.032 19.000 0.009 0.000 0.813 1711 A HN 1.055 nan 8.150 nan 0.000 0.471 1712 G N -0.109 108.560 108.800 -0.218 0.000 2.323 1712 G HA2 -0.205 3.755 3.960 0.000 0.000 0.292 1712 G HA3 -0.205 3.755 3.960 0.000 0.000 0.292 1712 G C -0.134 174.678 174.900 -0.147 0.000 1.040 1712 G CA 0.726 45.729 45.100 -0.162 0.000 0.942 1712 G HN 1.380 nan 8.290 nan 0.000 0.506 1713 Q N -2.575 116.993 119.800 -0.385 0.000 2.633 1713 Q HA 0.609 4.949 4.340 0.000 0.000 0.289 1713 Q C -1.043 174.533 176.000 -0.707 0.000 0.940 1713 Q CA -1.471 54.122 55.803 -0.351 0.000 0.785 1713 Q CB 1.021 29.605 28.738 -0.258 0.000 1.467 1713 Q HN 0.227 nan 8.270 nan 0.000 0.401 1714 W N 0.604 121.678 121.300 -0.376 0.000 2.381 1714 W HA 0.692 5.352 4.660 0.000 0.000 0.329 1714 W C -0.798 175.421 176.519 -0.500 0.000 1.157 1714 W CA -0.064 57.090 57.345 -0.317 0.000 1.240 1714 W CB 0.933 30.335 29.460 -0.096 0.000 1.199 1714 W HN 0.486 nan 8.180 nan 0.000 0.579 1715 F N 0.748 120.937 119.950 0.399 0.000 2.643 1715 F HA 0.705 5.233 4.527 0.000 0.000 0.314 1715 F C 0.039 175.998 175.800 0.266 0.000 1.096 1715 F CA -2.142 56.017 58.000 0.265 0.000 0.953 1715 F CB 0.610 39.717 39.000 0.180 0.000 1.345 1715 F HN 0.322 nan 8.300 nan 0.000 0.468 1716 A N 0.972 124.044 122.820 0.420 0.000 2.317 1716 A HA 0.796 5.116 4.320 0.000 0.000 0.327 1716 A C -1.399 176.355 177.584 0.283 0.000 1.178 1716 A CA -0.812 51.414 52.037 0.315 0.000 0.817 1716 A CB 1.475 20.611 19.000 0.227 0.000 1.189 1716 A HN 0.741 nan 8.150 nan 0.000 0.489 1717 V N 2.595 122.693 119.914 0.307 0.000 2.789 1717 V HA 0.782 4.902 4.120 0.000 0.000 0.311 1717 V C -0.818 175.499 176.094 0.372 0.000 1.073 1717 V CA -0.317 62.159 62.300 0.294 0.000 0.921 1717 V CB 1.813 33.786 31.823 0.250 0.000 1.009 1717 V HN 1.141 nan 8.190 nan 0.000 0.426 1718 E N 3.467 123.890 120.200 0.372 0.000 2.433 1718 E HA 0.503 4.853 4.350 0.000 0.000 0.278 1718 E C -1.231 175.559 176.600 0.316 0.000 0.976 1718 E CA -1.023 55.596 56.400 0.365 0.000 0.793 1718 E CB 1.963 31.782 29.700 0.198 0.000 1.311 1718 E HN 0.633 nan 8.360 nan 0.000 0.460 1719 E N 0.272 120.533 120.200 0.103 0.000 2.415 1719 E HA 0.071 4.421 4.350 0.000 0.000 0.262 1719 E C -0.474 176.048 176.600 -0.130 0.000 1.038 1719 E CA -0.121 56.089 56.400 -0.315 0.000 0.921 1719 E CB 0.838 30.401 29.700 -0.227 0.000 0.950 1719 E HN 0.450 nan 8.360 nan 0.000 0.438 1720 C N 5.035 124.222 119.300 -0.187 0.000 2.415 1720 C HA 0.347 4.807 4.460 0.000 0.000 0.369 1720 C C -0.053 174.913 174.990 -0.041 0.000 1.279 1720 C CA -0.531 58.446 59.018 -0.068 0.000 1.886 1720 C CB -1.030 26.667 27.740 -0.072 0.000 2.468 1720 C HN 0.627 nan 8.230 nan 0.000 0.553 1721 M N 5.880 125.495 119.600 0.026 0.000 2.264 1721 M HA 0.318 4.798 4.480 0.000 0.000 0.352 1721 M C 0.538 176.866 176.300 0.045 0.000 1.173 1721 M CA 0.132 55.457 55.300 0.042 0.000 1.075 1721 M CB 1.755 34.407 32.600 0.088 0.000 1.621 1721 M HN 0.822 nan 8.290 nan 0.000 0.457 1722 T N 0.266 114.830 114.554 0.018 0.000 2.767 1722 T HA 0.879 5.229 4.350 0.000 0.000 0.284 1722 T C 0.089 174.803 174.700 0.023 0.000 0.973 1722 T CA -0.400 61.709 62.100 0.014 0.000 0.996 1722 T CB 1.481 70.343 68.868 -0.010 0.000 0.927 1722 T HN 1.034 nan 8.240 nan 0.000 0.456 1723 G N 1.690 110.511 108.800 0.034 0.000 2.369 1723 G HA2 0.185 4.145 3.960 0.000 0.000 0.295 1723 G HA3 0.185 4.145 3.960 0.000 0.000 0.295 1723 G C -1.449 173.481 174.900 0.049 0.000 1.298 1723 G CA -1.041 44.076 45.100 0.028 0.000 0.940 1723 G HN 0.922 nan 8.290 nan 0.000 0.536 1724 E N -0.222 119.995 120.200 0.027 0.000 2.220 1724 E HA 0.408 4.758 4.350 0.000 0.000 0.272 1724 E C -0.705 175.921 176.600 0.044 0.000 1.099 1724 E CA -0.553 55.867 56.400 0.033 0.000 0.907 1724 E CB 0.182 29.880 29.700 -0.003 0.000 1.022 1724 E HN 0.400 nan 8.360 nan 0.000 0.428 1725 F N 7.064 126.987 119.950 -0.044 0.000 2.438 1725 F HA 0.193 4.720 4.527 0.000 0.000 0.360 1725 F C 0.186 175.938 175.800 -0.079 0.000 1.118 1725 F CA -0.328 57.643 58.000 -0.048 0.000 1.164 1725 F CB 0.114 39.095 39.000 -0.033 0.000 1.131 1725 F HN 0.420 nan 8.300 nan 0.000 0.527 1726 R N 5.089 125.424 120.500 -0.276 0.000 2.930 1726 R HA 0.572 4.912 4.340 0.000 0.000 0.257 1726 R C -1.670 174.389 176.300 -0.401 0.000 1.107 1726 R CA -1.122 54.822 56.100 -0.260 0.000 0.999 1726 R CB 1.576 31.670 30.300 -0.344 0.000 1.209 1726 R HN 0.620 nan 8.270 nan 0.000 0.486 1727 K N 0.662 120.867 120.400 -0.324 0.000 2.376 1727 K HA 0.297 4.617 4.320 0.000 0.000 0.257 1727 K C -0.376 176.030 176.600 -0.323 0.000 0.939 1727 K CA -0.534 55.612 56.287 -0.235 0.000 0.809 1727 K CB 1.210 33.693 32.500 -0.029 0.000 1.121 1727 K HN 0.563 nan 8.250 nan 0.000 0.425 1728 Y N 1.675 121.969 120.300 -0.011 0.000 2.301 1728 Y HA 0.014 4.564 4.550 0.000 0.000 0.295 1728 Y C 0.592 176.525 175.900 0.054 0.000 1.119 1728 Y CA 0.136 58.243 58.100 0.012 0.000 1.162 1728 Y CB 0.248 38.707 38.460 -0.001 0.000 1.046 1728 Y HN 0.660 nan 8.280 nan 0.000 0.538 1729 N N -0.281 118.542 118.700 0.206 0.000 2.647 1729 N HA 0.308 5.048 4.740 0.000 0.000 0.266 1729 N C -1.453 174.121 175.510 0.106 0.000 1.373 1729 N CA -0.903 52.241 53.050 0.156 0.000 0.807 1729 N CB 1.052 39.644 38.487 0.175 0.000 1.513 1729 N HN 0.055 nan 8.380 nan 0.000 0.505 1730 N N -1.252 117.499 118.700 0.086 0.000 3.091 1730 N HA 0.336 5.076 4.740 0.000 0.000 0.329 1730 N C -0.748 174.790 175.510 0.047 0.000 1.430 1730 N CA -0.927 52.164 53.050 0.069 0.000 0.755 1730 N CB 0.135 38.663 38.487 0.068 0.000 1.626 1730 N HN 0.674 nan 8.380 nan 0.000 0.614 1731 N N -1.251 117.480 118.700 0.052 0.000 2.571 1731 N HA 0.037 4.777 4.740 0.000 0.000 0.189 1731 N C -0.017 175.519 175.510 0.044 0.000 1.154 1731 N CA 0.131 53.208 53.050 0.045 0.000 0.907 1731 N CB -0.127 38.397 38.487 0.061 0.000 0.977 1731 N HN 0.377 nan 8.380 nan 0.000 0.449 1732 N N -0.394 118.337 118.700 0.051 0.000 2.325 1732 N HA 0.082 4.822 4.740 0.000 0.000 0.182 1732 N C 1.159 176.710 175.510 0.069 0.000 1.088 1732 N CA 0.553 53.636 53.050 0.054 0.000 0.879 1732 N CB 0.918 39.437 38.487 0.054 0.000 0.983 1732 N HN 0.262 nan 8.380 nan 0.000 0.471 1733 G N 0.328 109.177 108.800 0.081 0.000 2.176 1733 G HA2 -0.205 3.755 3.960 0.000 0.000 0.232 1733 G HA3 -0.205 3.755 3.960 0.000 0.000 0.232 1733 G C -0.401 174.638 174.900 0.233 0.000 0.986 1733 G CA -0.160 45.040 45.100 0.166 0.000 0.643 1733 G HN 0.247 nan 8.290 nan 0.000 0.522 1734 D N 1.392 121.878 120.400 0.142 0.000 2.313 1734 D HA 0.516 5.156 4.640 0.000 0.000 0.247 1734 D C 0.749 177.144 176.300 0.158 0.000 1.094 1734 D CA 0.555 54.630 54.000 0.126 0.000 0.925 1734 D CB 1.111 41.960 40.800 0.081 0.000 1.188 1734 D HN 0.771 nan 8.370 nan 0.000 0.430 1735 E N -0.006 120.285 120.200 0.152 0.000 2.410 1735 E HA 0.569 4.919 4.350 0.000 0.000 0.269 1735 E C -0.212 176.468 176.600 0.132 0.000 0.937 1735 E CA -0.965 55.541 56.400 0.176 0.000 0.793 1735 E CB 1.563 31.414 29.700 0.252 0.000 1.314 1735 E HN 0.431 nan 8.360 nan 0.000 0.447 1736 I N -1.431 119.219 120.570 0.132 0.000 2.970 1736 I HA 0.452 4.622 4.170 0.000 0.000 0.310 1736 I C -0.217 175.963 176.117 0.105 0.000 1.010 1736 I CA -1.165 60.191 61.300 0.094 0.000 1.228 1736 I CB 0.737 38.778 38.000 0.069 0.000 1.433 1736 I HN 0.468 nan 8.210 nan 0.000 0.573 1737 I N 4.211 124.825 120.570 0.072 0.000 2.325 1737 I HA 0.288 4.458 4.170 0.000 0.000 0.291 1737 I C -1.893 174.257 176.117 0.053 0.000 1.019 1737 I CA -1.844 59.491 61.300 0.058 0.000 1.302 1737 I CB 0.997 39.012 38.000 0.025 0.000 1.401 1737 I HN 0.500 nan 8.210 nan 0.000 0.485 1738 P HA 0.028 nan 4.420 nan 0.000 0.268 1738 P C 0.385 177.702 177.300 0.028 0.000 1.205 1738 P CA -0.015 63.118 63.100 0.055 0.000 0.771 1738 P CB 0.952 32.686 31.700 0.057 0.000 0.858 1739 T N -1.016 113.551 114.554 0.023 0.000 2.990 1739 T HA 0.112 4.462 4.350 0.000 0.000 0.250 1739 T C 0.542 175.244 174.700 0.003 0.000 1.041 1739 T CA 0.005 62.110 62.100 0.009 0.000 1.010 1739 T CB -0.272 68.599 68.868 0.005 0.000 1.003 1739 T HN 0.603 nan 8.240 nan 0.000 0.499 1740 N N -0.704 117.994 118.700 -0.003 0.000 2.972 1740 N HA 0.359 5.099 4.740 0.000 0.000 0.262 1740 N C 0.497 175.982 175.510 -0.041 0.000 1.478 1740 N CA -0.474 52.564 53.050 -0.019 0.000 0.841 1740 N CB 0.513 38.980 38.487 -0.033 0.000 1.512 1740 N HN -0.221 nan 8.380 nan 0.000 0.548 1741 T N 0.075 114.602 114.554 -0.044 0.000 2.665 1741 T HA -0.160 4.191 4.350 0.000 0.000 0.268 1741 T C 1.586 176.165 174.700 -0.202 0.000 1.035 1741 T CA 1.769 63.843 62.100 -0.043 0.000 1.151 1741 T CB -0.399 68.514 68.868 0.075 0.000 0.862 1741 T HN 0.468 nan 8.240 nan 0.000 0.438 1742 L N 1.653 122.583 121.223 -0.489 0.000 1.990 1742 L HA -0.142 4.198 4.340 0.000 0.000 0.213 1742 L C 2.255 178.895 176.870 -0.384 0.000 1.072 1742 L CA 1.913 56.304 54.840 -0.748 0.000 0.755 1742 L CB -0.799 40.793 42.059 -0.777 0.000 0.889 1742 L HN 0.314 nan 8.230 nan 0.000 0.432 1743 E N -0.629 119.459 120.200 -0.187 0.000 2.106 1743 E HA -0.217 4.133 4.350 0.000 0.000 0.192 1743 E C 2.022 178.595 176.600 -0.045 0.000 0.984 1743 E CA 1.334 57.701 56.400 -0.054 0.000 0.806 1743 E CB -0.221 29.552 29.700 0.122 0.000 0.750 1743 E HN 0.663 nan 8.360 nan 0.000 0.458 1744 E N 0.734 120.919 120.200 -0.025 0.000 2.110 1744 E HA -0.164 4.186 4.350 0.000 0.000 0.193 1744 E C 2.155 178.781 176.600 0.044 0.000 0.988 1744 E CA 0.811 57.231 56.400 0.034 0.000 0.804 1744 E CB -0.078 29.646 29.700 0.040 0.000 0.745 1744 E HN 0.312 nan 8.360 nan 0.000 0.458 1745 I N 0.569 121.131 120.570 -0.014 0.000 2.353 1745 I HA -0.239 3.931 4.170 0.000 0.000 0.248 1745 I C 2.394 178.486 176.117 -0.041 0.000 1.119 1745 I CA 0.572 61.890 61.300 0.029 0.000 1.417 1745 I CB -0.152 37.872 38.000 0.040 0.000 1.078 1745 I HN 0.154 nan 8.210 nan 0.000 0.421 1746 M N 0.382 119.858 119.600 -0.206 0.000 2.086 1746 M HA -0.179 4.301 4.480 0.000 0.000 0.261 1746 M C 2.469 178.745 176.300 -0.039 0.000 1.067 1746 M CA 1.901 57.020 55.300 -0.302 0.000 1.116 1746 M CB -1.105 31.005 32.600 -0.817 0.000 1.348 1746 M HN 0.240 nan 8.290 nan 0.000 0.407 1747 L N -0.368 120.881 121.223 0.044 0.000 2.046 1747 L HA -0.177 4.163 4.340 0.000 0.000 0.208 1747 L C 2.671 179.707 176.870 0.275 0.000 1.077 1747 L CA 1.237 56.201 54.840 0.208 0.000 0.747 1747 L CB -0.974 41.239 42.059 0.257 0.000 0.896 1747 L HN 0.279 nan 8.230 nan 0.000 0.432 1748 A N -0.326 122.646 122.820 0.254 0.000 1.969 1748 A HA -0.243 4.077 4.320 0.000 0.000 0.218 1748 A C 2.136 179.860 177.584 0.233 0.000 1.169 1748 A CA 1.123 53.344 52.037 0.307 0.000 0.635 1748 A CB -0.713 18.459 19.000 0.287 0.000 0.810 1748 A HN 0.409 nan 8.150 nan 0.000 0.445 1749 F N 1.454 121.348 119.950 -0.093 0.000 2.126 1749 F HA -0.166 4.361 4.527 0.000 0.000 0.299 1749 F C 2.453 178.246 175.800 -0.011 0.000 1.096 1749 F CA 1.805 59.587 58.000 -0.364 0.000 1.255 1749 F CB -0.499 38.120 39.000 -0.635 0.000 0.997 1749 F HN 0.192 nan 8.300 nan 0.000 0.479 1750 S N -1.018 114.624 115.700 -0.097 0.000 2.368 1750 S HA -0.269 4.201 4.470 0.000 0.000 0.225 1750 S C 2.032 176.621 174.600 -0.017 0.000 1.030 1750 S CA 1.393 59.485 58.200 -0.180 0.000 0.999 1750 S CB -0.815 62.308 63.200 -0.128 0.000 0.844 1750 S HN 0.697 nan 8.310 nan 0.000 0.459 1751 H N -1.489 117.596 119.070 0.026 0.000 2.353 1751 H HA -0.175 4.381 4.556 0.000 0.000 0.300 1751 H C 2.164 177.585 175.328 0.154 0.000 1.090 1751 H CA 1.507 57.599 56.048 0.073 0.000 1.327 1751 H CB -0.199 29.529 29.762 -0.056 0.000 1.383 1751 H HN 0.581 nan 8.280 nan 0.000 0.508 1752 W N 2.254 123.524 121.300 -0.049 0.000 2.342 1752 W HA -0.223 4.437 4.660 0.000 0.000 0.297 1752 W C 2.648 179.130 176.519 -0.060 0.000 1.213 1752 W CA 2.704 60.007 57.345 -0.071 0.000 1.251 1752 W CB -0.422 29.055 29.460 0.028 0.000 1.136 1752 W HN 0.272 nan 8.180 nan 0.000 0.526 1753 T N -2.385 112.140 114.554 -0.049 0.000 2.788 1753 T HA -0.341 4.009 4.350 0.000 0.000 0.268 1753 T C 1.662 176.269 174.700 -0.155 0.000 1.044 1753 T CA 1.523 63.491 62.100 -0.220 0.000 1.139 1753 T CB -1.255 67.449 68.868 -0.273 0.000 0.867 1753 T HN 0.358 nan 8.240 nan 0.000 0.454 1754 Y N 2.425 122.637 120.300 -0.146 0.000 2.145 1754 Y HA -0.066 4.484 4.550 0.000 0.000 0.286 1754 Y C 2.553 178.388 175.900 -0.108 0.000 1.145 1754 Y CA 1.717 59.774 58.100 -0.073 0.000 1.148 1754 Y CB -0.215 38.286 38.460 0.068 0.000 0.981 1754 Y HN 0.146 nan 8.280 nan 0.000 0.507 1755 E N -0.895 119.270 120.200 -0.058 0.000 2.028 1755 E HA -0.255 4.095 4.350 0.000 0.000 0.191 1755 E C 2.092 178.509 176.600 -0.304 0.000 0.988 1755 E CA 1.465 57.760 56.400 -0.174 0.000 0.799 1755 E CB -1.156 28.456 29.700 -0.147 0.000 0.755 1755 E HN 0.604 nan 8.360 nan 0.000 0.447 1756 Y N 2.309 122.220 120.300 -0.648 0.000 2.207 1756 Y HA -0.191 4.359 4.550 0.000 0.000 0.287 1756 Y C 2.146 177.784 175.900 -0.436 0.000 1.156 1756 Y CA 2.050 59.719 58.100 -0.719 0.000 1.182 1756 Y CB -0.306 37.274 38.460 -1.466 0.000 0.979 1756 Y HN 0.048 nan 8.280 nan 0.000 0.521 1757 T N -2.496 111.803 114.554 -0.425 0.000 3.235 1757 T HA 0.211 4.561 4.350 0.000 0.000 0.251 1757 T C 0.505 175.006 174.700 -0.332 0.000 1.060 1757 T CA 0.039 61.919 62.100 -0.367 0.000 0.949 1757 T CB -0.367 68.371 68.868 -0.217 0.000 1.020 1757 T HN 0.208 nan 8.240 nan 0.000 0.564 1758 R N 0.434 120.723 120.500 -0.353 0.000 3.516 1758 R HA -0.152 4.189 4.340 0.000 0.000 0.271 1758 R C 1.402 177.489 176.300 -0.355 0.000 1.098 1758 R CA 0.911 56.831 56.100 -0.300 0.000 0.732 1758 R CB -2.302 27.862 30.300 -0.227 0.000 1.152 1758 R HN 1.085 nan 8.270 nan 0.000 0.455 1759 G N -1.641 106.819 108.800 -0.568 0.000 2.179 1759 G HA2 -0.382 3.578 3.960 0.000 0.000 0.260 1759 G HA3 -0.382 3.578 3.960 0.000 0.000 0.260 1759 G C 0.821 175.468 174.900 -0.422 0.000 0.977 1759 G CA 0.481 45.086 45.100 -0.825 0.000 0.641 1759 G HN 0.545 nan 8.290 nan 0.000 0.533 1760 E N -0.640 119.409 120.200 -0.252 0.000 2.122 1760 E HA 0.252 4.602 4.350 0.000 0.000 0.190 1760 E C 1.007 177.590 176.600 -0.029 0.000 0.977 1760 E CA 0.575 56.915 56.400 -0.100 0.000 0.820 1760 E CB 0.223 29.880 29.700 -0.071 0.000 0.770 1760 E HN 0.545 nan 8.360 nan 0.000 0.462 1761 L N 1.156 122.345 121.223 -0.057 0.000 2.381 1761 L HA 0.509 4.849 4.340 0.000 0.000 0.268 1761 L C -1.099 175.781 176.870 0.017 0.000 0.997 1761 L CA -1.106 53.727 54.840 -0.013 0.000 0.818 1761 L CB 2.093 44.119 42.059 -0.055 0.000 1.310 1761 L HN -0.007 nan 8.230 nan 0.000 0.416 1762 L N 2.846 124.073 121.223 0.007 0.000 2.409 1762 L HA 0.583 4.924 4.340 0.000 0.000 0.272 1762 L C -1.012 175.764 176.870 -0.157 0.000 0.980 1762 L CA -0.327 54.490 54.840 -0.039 0.000 0.826 1762 L CB 2.109 44.145 42.059 -0.037 0.000 1.268 1762 L HN 0.261 nan 8.230 nan 0.000 0.407 1763 V N 6.579 126.371 119.914 -0.204 0.000 2.348 1763 V HA 0.469 4.589 4.120 0.000 0.000 0.270 1763 V C 0.245 176.233 176.094 -0.177 0.000 1.037 1763 V CA -0.246 61.956 62.300 -0.164 0.000 0.872 1763 V CB 0.939 32.709 31.823 -0.089 0.000 1.002 1763 V HN 0.669 nan 8.190 nan 0.000 0.464 1764 L N 2.752 123.891 121.223 -0.140 0.000 2.235 1764 L HA 0.662 5.003 4.340 0.000 0.000 0.260 1764 L C 0.343 177.218 176.870 0.008 0.000 1.025 1764 L CA -0.818 53.943 54.840 -0.133 0.000 0.836 1764 L CB 1.359 43.304 42.059 -0.191 0.000 1.395 1764 L HN 0.561 nan 8.230 nan 0.000 0.443 1765 D N 1.040 121.465 120.400 0.041 0.000 2.775 1765 D HA -0.154 4.486 4.640 0.000 0.000 0.235 1765 D C -0.772 175.626 176.300 0.162 0.000 1.120 1765 D CA 0.567 54.627 54.000 0.100 0.000 0.708 1765 D CB -0.771 40.085 40.800 0.094 0.000 1.084 1765 D HN 0.211 nan 8.370 nan 0.000 0.434 1766 L N 0.819 122.155 121.223 0.188 0.000 2.418 1766 L HA 0.219 4.559 4.340 0.000 0.000 0.274 1766 L C 0.986 178.013 176.870 0.262 0.000 1.135 1766 L CA 0.502 55.485 54.840 0.239 0.000 0.870 1766 L CB 0.500 42.682 42.059 0.204 0.000 1.154 1766 L HN 0.220 nan 8.230 nan 0.000 0.462 1767 Q N 2.907 122.802 119.800 0.158 0.000 2.472 1767 Q HA 0.822 5.162 4.340 0.000 0.000 0.281 1767 Q C -0.627 175.187 176.000 -0.311 0.000 0.997 1767 Q CA -0.704 55.078 55.803 -0.034 0.000 0.828 1767 Q CB 2.657 31.410 28.738 0.025 0.000 1.443 1767 Q HN 0.641 nan 8.270 nan 0.000 0.390 1768 G N 0.103 108.433 108.800 -0.782 0.000 2.513 1768 G HA2 0.322 4.282 3.960 0.000 0.000 0.182 1768 G HA3 0.322 4.282 3.960 0.000 0.000 0.182 1768 G C -1.747 172.718 174.900 -0.725 0.000 1.190 1768 G CA -0.062 44.442 45.100 -0.994 0.000 0.987 1768 G HN 0.726 nan 8.290 nan 0.000 0.479 1769 V N 1.726 121.444 119.914 -0.327 0.000 2.407 1769 V HA 0.678 4.798 4.120 0.000 0.000 0.291 1769 V C 1.272 177.317 176.094 -0.082 0.000 1.018 1769 V CA 0.931 63.137 62.300 -0.156 0.000 0.842 1769 V CB 0.173 31.961 31.823 -0.058 0.000 0.996 1769 V HN 2.583 nan 8.190 nan 0.000 0.426 1770 G N 4.833 113.615 108.800 -0.031 0.000 2.622 1770 G HA2 -0.299 3.661 3.960 0.000 0.000 0.307 1770 G HA3 -0.299 3.661 3.960 0.000 0.000 0.307 1770 G C 0.741 175.603 174.900 -0.063 0.000 1.226 1770 G CA 0.879 45.970 45.100 -0.015 0.000 0.997 1770 G HN 0.656 nan 8.290 nan 0.000 0.551 1771 E N 1.376 121.531 120.200 -0.075 0.000 2.285 1771 E HA 0.005 4.355 4.350 0.000 0.000 0.194 1771 E C 0.647 177.119 176.600 -0.214 0.000 0.997 1771 E CA 0.485 56.803 56.400 -0.137 0.000 0.845 1771 E CB -0.085 29.596 29.700 -0.031 0.000 0.782 1771 E HN 0.498 nan 8.360 nan 0.000 0.491 1772 N N 1.341 119.944 118.700 -0.161 0.000 2.401 1772 N HA 0.176 4.916 4.740 0.000 0.000 0.255 1772 N C -0.804 174.573 175.510 -0.221 0.000 1.110 1772 N CA -0.007 52.937 53.050 -0.177 0.000 0.949 1772 N CB 0.813 39.247 38.487 -0.088 0.000 1.110 1772 N HN -0.041 nan 8.380 nan 0.000 0.490 1773 L N 0.834 121.842 121.223 -0.357 0.000 2.332 1773 L HA 0.724 5.064 4.340 0.000 0.000 0.269 1773 L C 0.525 177.374 176.870 -0.036 0.000 1.016 1773 L CA -0.743 53.896 54.840 -0.334 0.000 0.809 1773 L CB 1.933 43.551 42.059 -0.734 0.000 1.280 1773 L HN 0.384 nan 8.230 nan 0.000 0.447 1774 T N -1.393 113.262 114.554 0.170 0.000 2.802 1774 T HA 0.263 4.613 4.350 0.000 0.000 0.311 1774 T C -1.186 173.710 174.700 0.326 0.000 1.405 1774 T CA -0.318 61.973 62.100 0.319 0.000 1.016 1774 T CB 1.308 70.331 68.868 0.259 0.000 1.352 1774 T HN 0.750 nan 8.240 nan 0.000 0.498 1775 D N 1.551 122.104 120.400 0.255 0.000 2.689 1775 D HA -0.093 4.547 4.640 0.000 0.000 0.237 1775 D C -2.299 174.108 176.300 0.179 0.000 1.148 1775 D CA 0.650 54.762 54.000 0.186 0.000 0.656 1775 D CB -0.107 40.800 40.800 0.178 0.000 1.050 1775 D HN 0.360 nan 8.370 nan 0.000 0.426 1776 P HA 0.279 nan 4.420 nan 0.000 0.277 1776 P C -0.738 176.583 177.300 0.036 0.000 1.271 1776 P CA -0.537 62.636 63.100 0.122 0.000 0.795 1776 P CB 1.086 32.816 31.700 0.050 0.000 1.101 1777 S N -0.126 115.586 115.700 0.020 0.000 2.566 1777 S HA 0.316 4.786 4.470 0.000 0.000 0.324 1777 S C -0.207 174.348 174.600 -0.075 0.000 1.081 1777 S CA -0.585 57.618 58.200 0.005 0.000 1.105 1777 S CB 0.465 63.685 63.200 0.034 0.000 0.981 1777 S HN 0.154 nan 8.310 nan 0.000 0.464 1778 V N 5.610 125.437 119.914 -0.146 0.000 2.334 1778 V HA 0.380 4.501 4.120 0.000 0.000 0.267 1778 V C -0.078 175.915 176.094 -0.168 0.000 1.040 1778 V CA -0.360 61.730 62.300 -0.350 0.000 0.866 1778 V CB 0.169 31.474 31.823 -0.864 0.000 1.019 1778 V HN 0.757 nan 8.190 nan 0.000 0.468 1779 I N 4.364 124.885 120.570 -0.082 0.000 2.359 1779 I HA 0.381 4.551 4.170 0.000 0.000 0.294 1779 I C 0.359 176.539 176.117 0.106 0.000 0.987 1779 I CA -0.654 60.679 61.300 0.055 0.000 1.225 1779 I CB 1.563 39.577 38.000 0.024 0.000 1.366 1779 I HN 0.451 nan 8.210 nan 0.000 0.466 1780 K N 5.020 125.537 120.400 0.195 0.000 2.219 1780 K HA 0.313 4.633 4.320 0.000 0.000 0.280 1780 K C 1.046 177.719 176.600 0.122 0.000 1.104 1780 K CA -0.014 56.385 56.287 0.187 0.000 0.925 1780 K CB 0.773 33.388 32.500 0.192 0.000 1.261 1780 K HN 0.763 nan 8.250 nan 0.000 0.445 1781 A N 3.907 126.794 122.820 0.113 0.000 1.997 1781 A HA -0.232 4.088 4.320 0.000 0.000 0.221 1781 A C 1.261 178.906 177.584 0.103 0.000 1.172 1781 A CA 1.799 53.912 52.037 0.127 0.000 0.645 1781 A CB -0.185 18.929 19.000 0.189 0.000 0.813 1781 A HN 0.856 nan 8.150 nan 0.000 0.454 1782 E N -1.068 119.180 120.200 0.080 0.000 2.489 1782 E HA 0.136 4.486 4.350 0.000 0.000 0.204 1782 E C 0.137 176.770 176.600 0.054 0.000 1.006 1782 E CA -0.341 56.098 56.400 0.065 0.000 0.936 1782 E CB 0.259 29.989 29.700 0.051 0.000 1.002 1782 E HN 0.491 nan 8.360 nan 0.000 0.488 1783 E N 1.419 121.654 120.200 0.058 0.000 2.436 1783 E HA -0.035 4.315 4.350 0.000 0.000 0.262 1783 E C 0.569 177.193 176.600 0.040 0.000 1.063 1783 E CA 0.666 57.094 56.400 0.046 0.000 0.944 1783 E CB 0.519 30.253 29.700 0.056 0.000 0.950 1783 E HN 0.030 nan 8.360 nan 0.000 0.444 1784 K N 1.735 122.150 120.400 0.025 0.000 2.491 1784 K HA 0.217 4.537 4.320 0.000 0.000 0.211 1784 K C -0.019 176.584 176.600 0.005 0.000 1.210 1784 K CA -0.240 56.058 56.287 0.018 0.000 1.003 1784 K CB 0.730 33.238 32.500 0.013 0.000 1.009 1784 K HN 0.191 nan 8.250 nan 0.000 0.577 1785 R N 1.873 122.373 120.500 0.001 0.000 2.623 1785 R HA 0.003 4.343 4.340 0.000 0.000 0.271 1785 R C 1.423 177.708 176.300 -0.025 0.000 1.043 1785 R CA 0.247 56.336 56.100 -0.018 0.000 1.083 1785 R CB 0.590 30.878 30.300 -0.020 0.000 0.974 1785 R HN 0.045 nan 8.270 nan 0.000 0.436 1786 S N 1.713 117.379 115.700 -0.057 0.000 2.452 1786 S HA -0.248 4.222 4.470 0.000 0.000 0.253 1786 S C 0.794 175.342 174.600 -0.086 0.000 1.061 1786 S CA 1.523 59.670 58.200 -0.088 0.000 1.273 1786 S CB -0.063 63.051 63.200 -0.144 0.000 1.191 1786 S HN 0.788 nan 8.310 nan 0.000 0.430 1787 C N 1.446 120.670 119.300 -0.127 0.000 2.429 1787 C HA 0.560 5.020 4.460 0.000 0.000 0.310 1787 C C 0.374 175.438 174.990 0.123 0.000 1.446 1787 C CA -0.834 58.145 59.018 -0.064 0.000 1.747 1787 C CB -1.039 26.406 27.740 -0.493 0.000 2.865 1787 C HN 0.512 nan 8.230 nan 0.000 0.554 1788 D N 0.096 120.547 120.400 0.085 0.000 2.527 1788 D HA 0.158 4.798 4.640 0.000 0.000 0.224 1788 D C 1.649 178.012 176.300 0.105 0.000 1.217 1788 D CA 0.150 54.205 54.000 0.092 0.000 0.819 1788 D CB 0.300 41.120 40.800 0.034 0.000 1.061 1788 D HN 0.444 nan 8.370 nan 0.000 0.515 1789 M N -0.353 119.321 119.600 0.124 0.000 2.236 1789 M HA 0.069 4.549 4.480 0.000 0.000 0.266 1789 M C 0.736 177.151 176.300 0.191 0.000 1.070 1789 M CA 0.966 56.346 55.300 0.133 0.000 1.137 1789 M CB 0.156 32.820 32.600 0.106 0.000 1.378 1789 M HN -0.284 nan 8.290 nan 0.000 0.426 1790 V N 0.326 120.375 119.914 0.225 0.000 2.513 1790 V HA 0.197 4.317 4.120 0.000 0.000 0.299 1790 V C 0.767 177.079 176.094 0.363 0.000 1.035 1790 V CA -0.655 61.810 62.300 0.276 0.000 0.889 1790 V CB 1.455 33.406 31.823 0.214 0.000 0.988 1790 V HN 0.119 nan 8.190 nan 0.000 0.440 1791 F N 2.459 122.456 119.950 0.077 0.000 2.120 1791 F HA 0.033 4.560 4.527 0.000 0.000 0.300 1791 F C 1.666 177.511 175.800 0.075 0.000 1.095 1791 F CA 1.521 59.563 58.000 0.070 0.000 1.249 1791 F CB -0.445 38.580 39.000 0.042 0.000 0.995 1791 F HN 0.639 nan 8.300 nan 0.000 0.480 1792 G N -1.871 107.096 108.800 0.279 0.000 2.511 1792 G HA2 0.524 4.484 3.960 0.000 0.000 0.318 1792 G HA3 0.524 4.484 3.960 0.000 0.000 0.318 1792 G C -2.836 172.170 174.900 0.177 0.000 1.210 1792 G CA -1.662 43.543 45.100 0.174 0.000 0.969 1792 G HN -0.262 nan 8.290 nan 0.000 0.484 1793 P HA 0.330 nan 4.420 nan 0.000 0.257 1793 P C -0.305 177.166 177.300 0.284 0.000 1.189 1793 P CA 0.653 63.890 63.100 0.228 0.000 0.780 1793 P CB 0.793 32.554 31.700 0.101 0.000 0.772 1794 A N 3.923 126.916 122.820 0.288 0.000 2.574 1794 A HA 0.568 4.888 4.320 0.000 0.000 0.297 1794 A C -1.167 176.536 177.584 0.198 0.000 1.062 1794 A CA -0.834 51.332 52.037 0.215 0.000 0.686 1794 A CB 1.129 20.229 19.000 0.166 0.000 1.285 1794 A HN 0.463 nan 8.150 nan 0.000 0.403 1795 N N 1.738 120.532 118.700 0.156 0.000 2.462 1795 N HA 0.499 5.239 4.740 0.000 0.000 0.242 1795 N C -0.776 174.792 175.510 0.096 0.000 1.010 1795 N CA -0.267 52.857 53.050 0.124 0.000 0.939 1795 N CB 0.841 39.394 38.487 0.110 0.000 1.127 1795 N HN 0.542 nan 8.380 nan 0.000 0.509 1796 L N 0.994 122.270 121.223 0.088 0.000 2.371 1796 L HA 0.479 4.820 4.340 0.000 0.000 0.272 1796 L C 1.479 178.383 176.870 0.056 0.000 1.124 1796 L CA -0.799 54.082 54.840 0.069 0.000 0.816 1796 L CB 0.693 42.792 42.059 0.067 0.000 1.129 1796 L HN 0.608 nan 8.230 nan 0.000 0.448 1797 G N 1.449 110.279 108.800 0.050 0.000 2.583 1797 G HA2 0.066 4.026 3.960 0.000 0.000 0.275 1797 G HA3 0.066 4.026 3.960 0.000 0.000 0.275 1797 G C -0.278 174.645 174.900 0.039 0.000 1.342 1797 G CA -0.459 44.667 45.100 0.044 0.000 1.030 1797 G HN 0.673 nan 8.290 nan 0.000 0.520 1798 E N 0.576 120.796 120.200 0.034 0.000 2.161 1798 E HA 0.138 4.488 4.350 0.000 0.000 0.263 1798 E C -0.142 176.476 176.600 0.030 0.000 1.185 1798 E CA 0.305 56.722 56.400 0.029 0.000 0.938 1798 E CB 0.041 29.756 29.700 0.025 0.000 1.023 1798 E HN 0.452 nan 8.360 nan 0.000 0.433 1799 D N 3.116 123.535 120.400 0.032 0.000 2.927 1799 D HA -0.252 4.389 4.640 0.000 0.000 0.236 1799 D C 0.566 176.888 176.300 0.037 0.000 1.163 1799 D CA 0.658 54.678 54.000 0.034 0.000 0.801 1799 D CB -0.670 40.147 40.800 0.029 0.000 0.975 1799 D HN 0.558 nan 8.370 nan 0.000 0.413 1800 A N 1.338 124.182 122.820 0.040 0.000 1.902 1800 A HA -0.169 4.151 4.320 0.000 0.000 0.217 1800 A C 2.297 179.912 177.584 0.052 0.000 1.181 1800 A CA 1.505 53.568 52.037 0.043 0.000 0.623 1800 A CB -0.169 18.849 19.000 0.031 0.000 0.818 1800 A HN 0.481 nan 8.150 nan 0.000 0.443 1801 I N 0.032 120.625 120.570 0.039 0.000 2.286 1801 I HA -0.219 3.951 4.170 0.000 0.000 0.248 1801 I C 2.324 178.458 176.117 0.029 0.000 1.115 1801 I CA 1.804 63.123 61.300 0.033 0.000 1.392 1801 I CB -0.295 37.732 38.000 0.046 0.000 1.065 1801 I HN 0.344 nan 8.210 nan 0.000 0.418 1802 K N 0.935 121.351 120.400 0.027 0.000 2.002 1802 K HA -0.211 4.110 4.320 0.000 0.000 0.209 1802 K C 1.962 178.560 176.600 -0.003 0.000 1.048 1802 K CA 1.780 58.071 56.287 0.007 0.000 0.930 1802 K CB -0.119 32.390 32.500 0.014 0.000 0.714 1802 K HN 0.295 nan 8.250 nan 0.000 0.438 1803 N N 0.837 119.550 118.700 0.022 0.000 2.069 1803 N HA -0.209 4.531 4.740 0.000 0.000 0.191 1803 N C 1.698 177.217 175.510 0.014 0.000 1.031 1803 N CA 1.304 54.365 53.050 0.018 0.000 0.852 1803 N CB -0.802 37.711 38.487 0.044 0.000 1.018 1803 N HN 0.184 nan 8.380 nan 0.000 0.423 1804 F N 2.311 122.200 119.950 -0.103 0.000 2.069 1804 F HA -0.118 4.409 4.527 0.000 0.000 0.298 1804 F C 2.328 178.022 175.800 -0.177 0.000 1.113 1804 F CA 1.453 59.370 58.000 -0.139 0.000 1.214 1804 F CB -0.223 38.667 39.000 -0.184 0.000 0.978 1804 F HN -0.081 nan 8.300 nan 0.000 0.474 1805 R N -0.102 120.243 120.500 -0.258 0.000 2.105 1805 R HA -0.151 4.189 4.340 0.000 0.000 0.239 1805 R C 2.348 178.469 176.300 -0.297 0.000 1.135 1805 R CA 1.332 57.221 56.100 -0.351 0.000 0.967 1805 R CB -0.830 29.344 30.300 -0.210 0.000 0.861 1805 R HN 0.408 nan 8.270 nan 0.000 0.442 1806 A N 1.072 123.768 122.820 -0.205 0.000 1.970 1806 A HA -0.083 4.237 4.320 0.000 0.000 0.216 1806 A C 1.668 179.114 177.584 -0.229 0.000 1.170 1806 A CA 1.009 52.944 52.037 -0.169 0.000 0.645 1806 A CB 0.070 19.013 19.000 -0.095 0.000 0.816 1806 A HN 0.186 nan 8.150 nan 0.000 0.447 1807 K N -1.130 119.107 120.400 -0.272 0.000 2.354 1807 K HA 0.075 4.395 4.320 0.000 0.000 0.194 1807 K C 0.347 176.584 176.600 -0.605 0.000 1.045 1807 K CA -0.084 55.998 56.287 -0.342 0.000 1.026 1807 K CB 0.038 32.442 32.500 -0.161 0.000 0.866 1807 K HN 0.630 nan 8.250 nan 0.000 0.530 1808 H N 1.820 120.458 119.070 -0.719 0.000 2.928 1808 H HA -0.008 4.549 4.556 0.000 0.000 0.338 1808 H C -0.676 174.245 175.328 -0.677 0.000 1.047 1808 H CA 0.483 56.082 56.048 -0.749 0.000 1.435 1808 H CB 0.322 29.365 29.762 -1.198 0.000 1.428 1808 H HN 0.019 nan 8.280 nan 0.000 0.590 1809 H N 4.753 123.308 119.070 -0.859 0.000 2.587 1809 H HA 0.221 4.778 4.556 0.000 0.000 0.325 1809 H C -0.038 174.841 175.328 -0.748 0.000 1.012 1809 H CA -0.735 54.946 56.048 -0.611 0.000 1.213 1809 H CB 0.441 30.029 29.762 -0.290 0.000 1.431 1809 H HN 0.619 nan 8.280 nan 0.000 0.492 1810 C N 4.040 123.113 119.300 -0.379 0.000 2.676 1810 C HA 0.071 4.531 4.460 0.000 0.000 0.416 1810 C C 1.153 176.146 174.990 0.005 0.000 1.299 1810 C CA -0.207 58.761 59.018 -0.083 0.000 2.048 1810 C CB -0.844 26.959 27.740 0.106 0.000 2.713 1810 C HN 0.891 nan 8.230 nan 0.000 0.624 1811 N N -0.078 118.673 118.700 0.086 0.000 3.002 1811 N HA 0.338 5.078 4.740 0.000 0.000 0.331 1811 N C 0.639 176.201 175.510 0.087 0.000 1.384 1811 N CA -0.203 52.890 53.050 0.072 0.000 0.780 1811 N CB 0.081 38.615 38.487 0.078 0.000 1.492 1811 N HN 0.500 nan 8.380 nan 0.000 0.608 1812 S N -1.768 113.972 115.700 0.068 0.000 2.440 1812 S HA -0.203 4.267 4.470 0.000 0.000 0.238 1812 S C 1.756 176.404 174.600 0.080 0.000 1.010 1812 S CA 0.855 59.093 58.200 0.063 0.000 0.972 1812 S CB -1.037 62.191 63.200 0.047 0.000 0.774 1812 S HN 0.656 nan 8.310 nan 0.000 0.501 1813 C N 0.630 119.992 119.300 0.104 0.000 2.505 1813 C HA 0.127 4.587 4.460 0.000 0.000 0.279 1813 C C 2.946 178.029 174.990 0.155 0.000 1.316 1813 C CA 0.418 59.510 59.018 0.123 0.000 1.720 1813 C CB -1.679 26.148 27.740 0.145 0.000 2.050 1813 C HN 0.780 nan 8.230 nan 0.000 0.493 1814 C N 0.617 120.032 119.300 0.193 0.000 2.398 1814 C HA -0.116 4.344 4.460 0.000 0.000 0.276 1814 C C 2.829 177.915 174.990 0.160 0.000 1.222 1814 C CA 1.166 60.321 59.018 0.228 0.000 1.746 1814 C CB -1.551 26.384 27.740 0.325 0.000 2.039 1814 C HN 0.623 nan 8.230 nan 0.000 0.470 1815 R N 0.537 121.114 120.500 0.128 0.000 2.092 1815 R HA -0.083 4.257 4.340 0.000 0.000 0.231 1815 R C 2.264 178.610 176.300 0.078 0.000 1.119 1815 R CA 1.004 57.160 56.100 0.095 0.000 0.970 1815 R CB -0.240 30.105 30.300 0.075 0.000 0.864 1815 R HN 0.569 nan 8.270 nan 0.000 0.440 1816 K N 0.481 120.926 120.400 0.075 0.000 2.209 1816 K HA -0.085 4.235 4.320 0.000 0.000 0.204 1816 K C 1.544 178.174 176.600 0.051 0.000 1.048 1816 K CA 0.946 57.264 56.287 0.051 0.000 0.940 1816 K CB 0.076 32.601 32.500 0.042 0.000 0.729 1816 K HN 0.158 nan 8.250 nan 0.000 0.451 1817 L N 0.486 121.761 121.223 0.087 0.000 2.592 1817 L HA 0.056 4.396 4.340 0.000 0.000 0.227 1817 L C 0.007 176.947 176.870 0.117 0.000 1.127 1817 L CA 0.023 54.929 54.840 0.110 0.000 0.884 1817 L CB 0.230 42.407 42.059 0.196 0.000 1.065 1817 L HN 0.048 nan 8.230 nan 0.000 0.457 1818 K N -0.307 120.147 120.400 0.091 0.000 3.209 1818 K HA -0.175 4.145 4.320 0.000 0.000 0.289 1818 K C -0.104 176.540 176.600 0.074 0.000 1.191 1818 K CA 0.696 57.029 56.287 0.077 0.000 0.851 1818 K CB -2.472 30.069 32.500 0.068 0.000 1.242 1818 K HN 0.342 nan 8.250 nan 0.000 0.480 1819 L N 2.444 123.709 121.223 0.071 0.000 2.426 1819 L HA 0.227 4.567 4.340 0.000 0.000 0.271 1819 L C -1.020 175.898 176.870 0.081 0.000 1.169 1819 L CA -1.503 53.338 54.840 0.001 0.000 0.836 1819 L CB -0.111 41.816 42.059 -0.219 0.000 1.112 1819 L HN -0.072 nan 8.230 nan 0.000 0.465 1820 P HA 0.153 nan 4.420 nan 0.000 0.282 1820 P C -1.163 176.292 177.300 0.258 0.000 1.259 1820 P CA -0.611 62.576 63.100 0.144 0.000 0.826 1820 P CB 1.086 32.845 31.700 0.099 0.000 1.064 1821 D N 0.228 120.735 120.400 0.178 0.000 2.424 1821 D HA 0.020 4.660 4.640 0.000 0.000 0.244 1821 D C 1.367 177.724 176.300 0.095 0.000 1.134 1821 D CA -0.016 54.065 54.000 0.134 0.000 0.881 1821 D CB 0.343 41.179 40.800 0.060 0.000 1.191 1821 D HN 0.199 nan 8.370 nan 0.000 0.445 1822 L N 3.189 124.410 121.223 -0.003 0.000 2.083 1822 L HA -0.141 4.199 4.340 0.000 0.000 0.209 1822 L C 2.144 178.982 176.870 -0.054 0.000 1.083 1822 L CA 1.069 55.875 54.840 -0.056 0.000 0.752 1822 L CB -0.298 41.589 42.059 -0.287 0.000 0.899 1822 L HN 0.488 nan 8.230 nan 0.000 0.433 1823 K N 0.255 120.612 120.400 -0.072 0.000 2.442 1823 K HA -0.125 4.195 4.320 0.000 0.000 0.198 1823 K C 0.894 177.477 176.600 -0.029 0.000 1.044 1823 K CA 0.305 56.557 56.287 -0.058 0.000 0.948 1823 K CB -0.189 32.276 32.500 -0.058 0.000 0.762 1823 K HN 0.402 nan 8.250 nan 0.000 0.472 1824 R N 0.866 121.361 120.500 -0.008 0.000 2.893 1824 R HA 0.008 4.348 4.340 0.000 0.000 0.279 1824 R C -0.006 176.278 176.300 -0.027 0.000 1.076 1824 R CA -0.443 55.655 56.100 -0.003 0.000 1.203 1824 R CB 0.071 30.381 30.300 0.017 0.000 1.137 1824 R HN -0.159 nan 8.270 nan 0.000 0.541 1825 N N -0.671 118.007 118.700 -0.036 0.000 2.513 1825 N HA 0.017 4.757 4.740 0.000 0.000 0.274 1825 N C -0.201 175.211 175.510 -0.163 0.000 1.189 1825 N CA -0.325 52.673 53.050 -0.086 0.000 0.975 1825 N CB 1.070 39.532 38.487 -0.041 0.000 1.157 1825 N HN 0.551 nan 8.380 nan 0.000 0.465 1826 D N 1.043 121.213 120.400 -0.383 0.000 2.162 1826 D HA -0.099 4.541 4.640 0.000 0.000 0.203 1826 D C 0.701 176.711 176.300 -0.484 0.000 0.967 1826 D CA 1.569 55.246 54.000 -0.538 0.000 0.840 1826 D CB 0.018 40.269 40.800 -0.916 0.000 0.972 1826 D HN 0.629 nan 8.370 nan 0.000 0.482 1827 Y N 0.451 120.763 120.300 0.020 0.000 2.559 1827 Y HA 0.222 4.772 4.550 0.000 0.000 0.279 1827 Y C 1.555 177.462 175.900 0.012 0.000 1.117 1827 Y CA 0.007 58.114 58.100 0.012 0.000 1.263 1827 Y CB -0.578 37.889 38.460 0.010 0.000 1.230 1827 Y HN -0.274 nan 8.280 nan 0.000 0.528 1828 T N 0.000 114.625 114.554 0.119 0.000 3.816 1828 T HA 0.000 4.350 4.350 0.000 0.000 0.228 1828 T CA 0.000 62.146 62.100 0.077 0.000 1.349 1828 T CB 0.000 68.911 68.868 0.071 0.000 0.612 1828 T HN 0.000 nan 8.240 nan 0.000 0.658