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 1iah_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 0.000 174.582 174.700 -0.197 0.000 1.109 1549 T CA 0.000 62.041 62.100 -0.099 0.000 1.349 1549 T CB 0.000 68.831 68.868 -0.063 0.000 0.612 1550 N N 0.992 119.511 118.700 -0.301 0.000 3.405 1550 N HA 0.318 5.058 4.740 0.000 0.000 0.292 1550 N C -1.219 173.931 175.510 -0.599 0.000 1.456 1550 N CA -0.602 52.124 53.050 -0.540 0.000 0.861 1550 N CB 0.000 38.147 38.487 -0.567 0.000 1.643 1550 N HN 0.297 nan 8.380 nan 0.000 0.474 1551 Y N -1.851 118.157 120.300 -0.488 0.000 2.734 1551 Y HA 0.446 4.996 4.550 0.000 0.000 0.251 1551 Y C -0.342 175.426 175.900 -0.220 0.000 1.049 1551 Y CA -1.653 56.213 58.100 -0.389 0.000 1.103 1551 Y CB -1.202 37.164 38.460 -0.157 0.000 1.201 1551 Y HN 0.446 nan 8.280 nan 0.000 0.618 1552 Y N -0.360 120.032 120.300 0.153 0.000 2.832 1552 Y HA -0.012 4.538 4.550 0.000 0.000 0.353 1552 Y C 0.997 177.088 175.900 0.318 0.000 1.270 1552 Y CA -1.084 57.126 58.100 0.183 0.000 1.444 1552 Y CB -0.754 37.797 38.460 0.151 0.000 1.321 1552 Y HN 0.361 nan 8.280 nan 0.000 0.680 1553 Y N -0.334 120.152 120.300 0.310 0.000 2.296 1553 Y HA 0.539 5.089 4.550 0.000 0.000 0.343 1553 Y C 0.468 176.446 175.900 0.131 0.000 1.292 1553 Y CA -2.044 56.164 58.100 0.181 0.000 1.490 1553 Y CB -0.705 37.822 38.460 0.113 0.000 1.359 1553 Y HN 0.735 nan 8.280 nan 0.000 0.599 1554 S N 0.004 115.778 115.700 0.124 0.000 2.738 1554 S HA 0.684 5.154 4.470 0.000 0.000 0.284 1554 S C 1.160 175.645 174.600 -0.192 0.000 1.146 1554 S CA -0.410 57.777 58.200 -0.021 0.000 0.997 1554 S CB 1.073 64.287 63.200 0.024 0.000 1.081 1554 S HN 1.091 nan 8.310 nan 0.000 0.553 1555 A N 0.490 123.224 122.820 -0.143 0.000 1.877 1555 A HA 0.026 4.346 4.320 0.000 0.000 0.216 1555 A C 2.212 179.715 177.584 -0.134 0.000 1.186 1555 A CA 1.732 53.672 52.037 -0.163 0.000 0.620 1555 A CB -1.562 17.378 19.000 -0.099 0.000 0.822 1555 A HN 0.781 nan 8.150 nan 0.000 0.443 1556 V N 0.092 119.962 119.914 -0.074 0.000 2.332 1556 V HA -0.303 3.817 4.120 0.000 0.000 0.248 1556 V C 2.431 178.504 176.094 -0.036 0.000 1.055 1556 V CA 2.451 64.726 62.300 -0.043 0.000 1.038 1556 V CB -0.950 30.863 31.823 -0.016 0.000 0.651 1556 V HN 0.649 nan 8.190 nan 0.000 0.450 1557 E N -0.273 119.910 120.200 -0.027 0.000 2.077 1557 E HA -0.244 4.106 4.350 0.000 0.000 0.193 1557 E C 2.444 179.052 176.600 0.012 0.000 0.989 1557 E CA 1.380 57.806 56.400 0.043 0.000 0.800 1557 E CB -0.218 29.570 29.700 0.146 0.000 0.746 1557 E HN 0.459 nan 8.360 nan 0.000 0.452 1558 R N 0.931 121.265 120.500 -0.275 0.000 2.075 1558 R HA -0.123 4.217 4.340 0.000 0.000 0.232 1558 R C 1.806 178.044 176.300 -0.104 0.000 1.126 1558 R CA 1.798 57.671 56.100 -0.378 0.000 0.963 1558 R CB -0.140 29.682 30.300 -0.797 0.000 0.858 1558 R HN 0.174 nan 8.270 nan 0.000 0.435 1559 N N 0.139 118.779 118.700 -0.100 0.000 2.104 1559 N HA -0.156 4.584 4.740 0.000 0.000 0.190 1559 N C 1.400 176.905 175.510 -0.008 0.000 1.024 1559 N CA 1.309 54.332 53.050 -0.046 0.000 0.853 1559 N CB -0.120 38.341 38.487 -0.044 0.000 1.008 1559 N HN 0.293 nan 8.380 nan 0.000 0.424 1560 N N 0.857 119.560 118.700 0.005 0.000 2.244 1560 N HA -0.070 4.670 4.740 0.000 0.000 0.183 1560 N C 1.715 177.249 175.510 0.040 0.000 1.016 1560 N CA 0.691 53.755 53.050 0.023 0.000 0.866 1560 N CB -0.101 38.403 38.487 0.028 0.000 0.980 1560 N HN 0.285 nan 8.380 nan 0.000 0.430 1561 L N 0.328 121.591 121.223 0.068 0.000 2.049 1561 L HA -0.015 4.325 4.340 0.000 0.000 0.203 1561 L C 2.272 179.179 176.870 0.061 0.000 1.074 1561 L CA 0.711 55.601 54.840 0.083 0.000 0.749 1561 L CB -0.308 41.843 42.059 0.154 0.000 0.907 1561 L HN 0.057 nan 8.230 nan 0.000 0.439 1562 M N -0.357 119.279 119.600 0.060 0.000 2.202 1562 M HA -0.226 4.254 4.480 0.000 0.000 0.262 1562 M C 2.295 178.609 176.300 0.024 0.000 1.063 1562 M CA 1.519 56.843 55.300 0.040 0.000 1.097 1562 M CB -1.376 31.241 32.600 0.028 0.000 1.382 1562 M HN 0.256 nan 8.290 nan 0.000 0.413 1563 R N 0.778 121.289 120.500 0.019 0.000 2.152 1563 R HA -0.107 4.234 4.340 0.000 0.000 0.232 1563 R C 1.876 178.185 176.300 0.015 0.000 1.117 1563 R CA 1.011 57.120 56.100 0.014 0.000 0.981 1563 R CB -0.223 30.084 30.300 0.011 0.000 0.870 1563 R HN 0.362 nan 8.270 nan 0.000 0.451 1564 L N 0.842 122.075 121.223 0.017 0.000 2.478 1564 L HA -0.029 4.311 4.340 0.000 0.000 0.223 1564 L C 2.130 179.006 176.870 0.010 0.000 1.140 1564 L CA 0.954 55.801 54.840 0.012 0.000 0.842 1564 L CB -0.014 42.053 42.059 0.012 0.000 0.953 1564 L HN 0.283 nan 8.230 nan 0.000 0.452 1565 S N -2.009 113.700 115.700 0.014 0.000 2.558 1565 S HA 0.073 4.543 4.470 0.000 0.000 0.217 1565 S C 0.730 175.337 174.600 0.010 0.000 0.975 1565 S CA -0.266 57.941 58.200 0.012 0.000 0.912 1565 S CB 0.086 63.296 63.200 0.017 0.000 0.776 1565 S HN 0.410 nan 8.310 nan 0.000 0.526 1566 Q N 0.970 120.777 119.800 0.011 0.000 2.306 1566 Q HA 0.534 4.874 4.340 0.000 0.000 0.269 1566 Q C -0.847 175.161 176.000 0.013 0.000 1.053 1566 Q CA -0.777 55.032 55.803 0.012 0.000 0.879 1566 Q CB 1.504 30.249 28.738 0.012 0.000 1.344 1566 Q HN 0.171 nan 8.270 nan 0.000 0.464 1567 S N 1.168 116.878 115.700 0.017 0.000 2.443 1567 S HA 0.206 4.676 4.470 0.000 0.000 0.284 1567 S C -0.123 174.495 174.600 0.030 0.000 1.206 1567 S CA -0.122 58.093 58.200 0.024 0.000 1.074 1567 S CB -0.272 62.945 63.200 0.028 0.000 0.963 1567 S HN 0.297 nan 8.310 nan 0.000 0.501 1568 I N 5.414 126.005 120.570 0.035 0.000 2.428 1568 I HA 0.272 4.442 4.170 0.000 0.000 0.296 1568 I C -1.584 174.579 176.117 0.077 0.000 0.985 1568 I CA -2.398 58.928 61.300 0.043 0.000 1.260 1568 I CB 1.071 39.089 38.000 0.031 0.000 1.389 1568 I HN 0.392 nan 8.210 nan 0.000 0.484 1569 P HA 0.020 nan 4.420 nan 0.000 0.263 1569 P C -1.042 176.370 177.300 0.186 0.000 1.195 1569 P CA 0.194 63.353 63.100 0.099 0.000 0.762 1569 P CB 0.376 32.111 31.700 0.059 0.000 0.799 1570 F N 4.414 124.365 119.950 0.002 0.000 2.716 1570 F HA 0.305 4.832 4.527 0.000 0.000 0.354 1570 F C -1.202 174.599 175.800 0.002 0.000 1.168 1570 F CA -1.360 56.641 58.000 0.001 0.000 1.045 1570 F CB 1.240 40.240 39.000 0.001 0.000 1.311 1570 F HN 0.020 nan 8.300 nan 0.000 0.477 1571 V N 8.150 127.853 119.914 -0.352 0.000 2.239 1571 V HA 0.298 4.418 4.120 0.000 0.000 0.267 1571 V C -1.913 173.887 176.094 -0.490 0.000 1.056 1571 V CA -1.307 60.761 62.300 -0.386 0.000 0.830 1571 V CB 0.474 32.203 31.823 -0.158 0.000 1.090 1571 V HN 0.592 nan 8.190 nan 0.000 0.459 1572 P HA 0.075 nan 4.420 nan 0.000 0.265 1572 P C -0.004 177.169 177.300 -0.213 0.000 1.222 1572 P CA 0.180 62.986 63.100 -0.490 0.000 0.767 1572 P CB 1.055 32.457 31.700 -0.497 0.000 0.801 1573 V N 2.778 122.623 119.914 -0.114 0.000 2.509 1573 V HA 0.110 4.230 4.120 0.000 0.000 0.297 1573 V C -1.968 174.103 176.094 -0.038 0.000 1.014 1573 V CA -1.627 60.637 62.300 -0.059 0.000 1.127 1573 V CB -1.226 30.585 31.823 -0.021 0.000 0.925 1573 V HN 0.413 nan 8.190 nan 0.000 0.480 1574 P HA 0.081 nan 4.420 nan 0.000 0.265 1574 P C -2.370 174.936 177.300 0.010 0.000 1.167 1574 P CA -0.244 62.846 63.100 -0.016 0.000 0.760 1574 P CB -0.265 31.427 31.700 -0.014 0.000 0.783 1575 P HA 0.281 nan 4.420 nan 0.000 0.286 1575 P C -0.731 176.598 177.300 0.048 0.000 1.321 1575 P CA -0.243 62.887 63.100 0.049 0.000 0.790 1575 P CB 0.833 32.567 31.700 0.057 0.000 0.897 1576 R N 1.988 122.520 120.500 0.054 0.000 2.562 1576 R HA 0.853 5.193 4.340 0.000 0.000 0.298 1576 R C 0.211 176.539 176.300 0.046 0.000 0.961 1576 R CA -0.228 55.898 56.100 0.044 0.000 0.881 1576 R CB 1.979 32.298 30.300 0.033 0.000 1.159 1576 R HN 0.753 nan 8.270 nan 0.000 0.450 1577 G N 1.112 109.932 108.800 0.033 0.000 2.316 1577 G HA2 0.139 4.099 3.960 0.000 0.000 0.468 1577 G HA3 0.139 4.099 3.960 0.000 0.000 0.468 1577 G C -1.793 173.111 174.900 0.006 0.000 1.523 1577 G CA -1.011 44.087 45.100 -0.004 0.000 0.972 1577 G HN 0.453 nan 8.290 nan 0.000 0.667 1578 E N 1.218 121.410 120.200 -0.013 0.000 2.158 1578 E HA 0.685 5.035 4.350 0.000 0.000 0.271 1578 E C -2.210 174.308 176.600 -0.138 0.000 0.911 1578 E CA -2.130 54.272 56.400 0.003 0.000 0.767 1578 E CB 2.305 32.148 29.700 0.238 0.000 1.120 1578 E HN 0.350 nan 8.360 nan 0.000 0.405 1579 P HA 0.111 nan 4.420 nan 0.000 0.276 1579 P C -0.838 176.198 177.300 -0.440 0.000 1.235 1579 P CA -0.321 62.662 63.100 -0.196 0.000 0.772 1579 P CB 0.922 32.639 31.700 0.027 0.000 0.871 1580 V N 0.003 119.758 119.914 -0.266 0.000 3.114 1580 V HA 0.648 4.768 4.120 0.000 0.000 0.308 1580 V C -0.497 175.635 176.094 0.062 0.000 1.168 1580 V CA -0.776 61.421 62.300 -0.171 0.000 1.015 1580 V CB 1.803 33.532 31.823 -0.157 0.000 1.050 1580 V HN 0.387 nan 8.190 nan 0.000 0.433 1581 T N 2.288 116.955 114.554 0.189 0.000 2.749 1581 T HA 0.633 4.983 4.350 0.000 0.000 0.287 1581 T C -0.282 174.422 174.700 0.006 0.000 0.970 1581 T CA -0.286 61.858 62.100 0.073 0.000 0.980 1581 T CB 1.226 70.166 68.868 0.121 0.000 0.924 1581 T HN 0.731 nan 8.240 nan 0.000 0.456 1582 V N 4.655 124.497 119.914 -0.121 0.000 2.394 1582 V HA 0.426 4.546 4.120 0.000 0.000 0.282 1582 V C -0.948 175.068 176.094 -0.129 0.000 1.031 1582 V CA -0.769 61.507 62.300 -0.040 0.000 0.881 1582 V CB 0.459 32.219 31.823 -0.105 0.000 0.982 1582 V HN 0.778 nan 8.190 nan 0.000 0.451 1583 Y N 3.694 124.177 120.300 0.306 0.000 2.393 1583 Y HA 0.648 5.198 4.550 0.000 0.000 0.341 1583 Y C 0.289 176.480 175.900 0.485 0.000 0.988 1583 Y CA -0.613 57.697 58.100 0.349 0.000 1.078 1583 Y CB 1.730 40.382 38.460 0.319 0.000 1.203 1583 Y HN 0.503 nan 8.280 nan 0.000 0.453 1584 R N 2.611 123.465 120.500 0.591 0.000 2.664 1584 R HA 0.595 4.935 4.340 0.000 0.000 0.286 1584 R C -1.715 174.761 176.300 0.293 0.000 0.967 1584 R CA -1.099 55.307 56.100 0.511 0.000 0.933 1584 R CB 1.222 31.771 30.300 0.415 0.000 1.146 1584 R HN 0.678 nan 8.270 nan 0.000 0.468 1585 L N 3.697 124.856 121.223 -0.107 0.000 2.268 1585 L HA 0.296 4.637 4.340 0.000 0.000 0.289 1585 L C -0.596 176.104 176.870 -0.284 0.000 1.064 1585 L CA 0.261 54.715 54.840 -0.643 0.000 0.824 1585 L CB 0.836 42.249 42.059 -1.076 0.000 1.202 1585 L HN 0.635 nan 8.230 nan 0.000 0.433 1586 E N 3.469 123.563 120.200 -0.176 0.000 2.342 1586 E HA 0.395 4.745 4.350 0.000 0.000 0.257 1586 E C -0.652 175.877 176.600 -0.119 0.000 1.150 1586 E CA -0.643 55.705 56.400 -0.086 0.000 0.926 1586 E CB 0.830 30.519 29.700 -0.018 0.000 1.074 1586 E HN 0.454 nan 8.360 nan 0.000 0.449 1587 E N 0.244 120.396 120.200 -0.080 0.000 2.266 1587 E HA 0.104 4.454 4.350 0.000 0.000 0.268 1587 E C 0.148 176.712 176.600 -0.060 0.000 0.879 1587 E CA -0.246 56.102 56.400 -0.086 0.000 0.762 1587 E CB 1.935 31.577 29.700 -0.097 0.000 1.199 1587 E HN 0.555 nan 8.360 nan 0.000 0.422 1588 S N 0.846 116.511 115.700 -0.059 0.000 2.387 1588 S HA -0.020 4.450 4.470 0.000 0.000 0.226 1588 S C 0.780 175.356 174.600 -0.041 0.000 1.026 1588 S CA 0.437 58.612 58.200 -0.041 0.000 0.972 1588 S CB 0.130 63.308 63.200 -0.036 0.000 0.814 1588 S HN 0.209 nan 8.310 nan 0.000 0.477 1589 S N 2.461 118.126 115.700 -0.060 0.000 2.216 1589 S HA 0.436 4.906 4.470 0.000 0.000 0.156 1589 S C -2.488 172.054 174.600 -0.096 0.000 1.665 1589 S CA -0.964 57.200 58.200 -0.060 0.000 1.262 1589 S CB 1.646 64.813 63.200 -0.054 0.000 1.207 1589 S HN 0.180 nan 8.310 nan 0.000 0.427 1590 P HA -0.154 nan 4.420 nan 0.000 0.217 1590 P C 1.551 178.800 177.300 -0.085 0.000 1.148 1590 P CA 1.154 64.204 63.100 -0.082 0.000 0.828 1590 P CB 0.004 31.686 31.700 -0.030 0.000 0.783 1591 S N -1.037 114.640 115.700 -0.037 0.000 2.402 1591 S HA -0.071 4.399 4.470 0.000 0.000 0.229 1591 S C 0.972 175.591 174.600 0.030 0.000 1.021 1591 S CA 0.980 59.200 58.200 0.034 0.000 0.974 1591 S CB -0.845 62.384 63.200 0.048 0.000 0.800 1591 S HN 0.046 nan 8.310 nan 0.000 0.484 1592 I N 1.920 122.416 120.570 -0.122 0.000 2.859 1592 I HA 0.358 4.528 4.170 0.000 0.000 0.296 1592 I C 0.658 176.466 176.117 -0.514 0.000 1.300 1592 I CA -0.372 60.802 61.300 -0.209 0.000 1.020 1592 I CB 0.953 38.938 38.000 -0.025 0.000 1.823 1592 I HN 0.017 nan 8.210 nan 0.000 0.599 1593 L N 3.664 124.230 121.223 -1.096 0.000 2.051 1593 L HA -0.255 4.085 4.340 0.000 0.000 0.214 1593 L C 2.429 179.012 176.870 -0.478 0.000 1.076 1593 L CA 2.042 56.406 54.840 -0.793 0.000 0.758 1593 L CB -0.510 41.005 42.059 -0.907 0.000 0.890 1593 L HN 0.761 nan 8.230 nan 0.000 0.433 1594 N N -1.610 116.813 118.700 -0.463 0.000 2.520 1594 N HA -0.161 4.579 4.740 0.000 0.000 0.185 1594 N C 0.679 176.189 175.510 -0.000 0.000 1.068 1594 N CA 1.012 54.042 53.050 -0.034 0.000 0.911 1594 N CB -0.714 37.912 38.487 0.232 0.000 0.961 1594 N HN 0.465 nan 8.380 nan 0.000 0.446 1595 N N -0.276 118.386 118.700 -0.063 0.000 2.282 1595 N HA 0.045 4.785 4.740 0.000 0.000 0.240 1595 N C -0.931 174.549 175.510 -0.049 0.000 1.182 1595 N CA -0.035 53.004 53.050 -0.018 0.000 0.874 1595 N CB 0.973 39.466 38.487 0.010 0.000 1.126 1595 N HN 0.141 nan 8.380 nan 0.000 0.516 1596 S N 0.472 116.120 115.700 -0.086 0.000 2.593 1596 S HA 0.528 4.998 4.470 0.000 0.000 0.297 1596 S C -0.298 174.262 174.600 -0.066 0.000 1.112 1596 S CA -0.602 57.546 58.200 -0.085 0.000 1.043 1596 S CB 1.419 64.540 63.200 -0.130 0.000 1.054 1596 S HN 0.161 nan 8.310 nan 0.000 0.516 1597 M N 3.450 123.015 119.600 -0.058 0.000 2.209 1597 M HA 0.413 4.893 4.480 0.000 0.000 0.355 1597 M C -0.808 175.445 176.300 -0.078 0.000 1.171 1597 M CA -0.273 54.994 55.300 -0.054 0.000 1.069 1597 M CB 1.081 33.659 32.600 -0.037 0.000 1.622 1597 M HN 0.625 nan 8.290 nan 0.000 0.459 1598 S N 2.839 118.480 115.700 -0.097 0.000 2.499 1598 S HA 0.613 5.083 4.470 0.000 0.000 0.279 1598 S C -0.904 173.595 174.600 -0.169 0.000 1.219 1598 S CA -0.758 57.346 58.200 -0.161 0.000 1.062 1598 S CB 1.036 64.116 63.200 -0.201 0.000 0.978 1598 S HN 0.726 nan 8.310 nan 0.000 0.489 1599 S N 1.472 117.051 115.700 -0.201 0.000 2.546 1599 S HA 0.502 4.972 4.470 0.000 0.000 0.272 1599 S C -1.200 173.312 174.600 -0.147 0.000 1.140 1599 S CA -1.078 57.043 58.200 -0.132 0.000 0.920 1599 S CB 0.287 63.468 63.200 -0.031 0.000 1.083 1599 S HN 0.686 nan 8.310 nan 0.000 0.476 1600 W N 2.873 124.173 121.300 0.000 0.000 2.158 1600 W HA 0.400 5.060 4.660 0.000 0.000 0.339 1600 W C 1.256 177.807 176.519 0.054 0.000 1.294 1600 W CA 0.135 57.489 57.345 0.015 0.000 1.231 1600 W CB 0.734 30.169 29.460 -0.041 0.000 1.143 1600 W HN 0.863 nan 8.180 nan 0.000 0.571 1601 S N 2.072 118.027 115.700 0.426 0.000 2.579 1601 S HA 0.046 4.516 4.470 0.000 0.000 0.275 1601 S C 0.521 175.322 174.600 0.336 0.000 1.345 1601 S CA -0.407 57.989 58.200 0.328 0.000 1.031 1601 S CB 1.444 64.856 63.200 0.354 0.000 0.892 1601 S HN 0.558 nan 8.310 nan 0.000 0.529 1602 Q N 0.991 120.938 119.800 0.246 0.000 2.263 1602 Q HA 0.374 4.715 4.340 0.000 0.000 0.196 1602 Q C 0.242 176.404 176.000 0.269 0.000 0.965 1602 Q CA -0.021 55.906 55.803 0.207 0.000 0.851 1602 Q CB -0.540 28.276 28.738 0.130 0.000 0.948 1602 Q HN 0.654 nan 8.270 nan 0.000 0.516 1603 L N 2.222 123.566 121.223 0.202 0.000 2.281 1603 L HA 0.560 4.900 4.340 0.000 0.000 0.285 1603 L C 0.217 177.142 176.870 0.091 0.000 1.074 1603 L CA -0.226 54.709 54.840 0.158 0.000 0.817 1603 L CB 0.706 42.824 42.059 0.097 0.000 1.168 1603 L HN 0.283 nan 8.230 nan 0.000 0.434 1604 G N 5.691 114.482 108.800 -0.015 0.000 2.569 1604 G HA2 0.423 4.383 3.960 0.000 0.000 0.249 1604 G HA3 0.423 4.383 3.960 0.000 0.000 0.249 1604 G C -0.677 174.101 174.900 -0.204 0.000 1.216 1604 G CA -0.633 44.185 45.100 -0.470 0.000 0.845 1604 G HN 0.651 nan 8.290 nan 0.000 0.568 1605 L N -0.241 120.852 121.223 -0.218 0.000 2.333 1605 L HA 0.367 4.707 4.340 0.000 0.000 0.269 1605 L C -0.110 176.743 176.870 -0.028 0.000 1.010 1605 L CA -0.997 53.814 54.840 -0.049 0.000 0.818 1605 L CB 2.053 44.112 42.059 0.001 0.000 1.306 1605 L HN 0.440 nan 8.230 nan 0.000 0.430 1606 C N 1.772 121.118 119.300 0.078 0.000 2.463 1606 C HA 0.869 5.329 4.460 0.000 0.000 0.380 1606 C C 0.595 175.628 174.990 0.071 0.000 1.264 1606 C CA -0.450 58.660 59.018 0.153 0.000 2.161 1606 C CB 0.270 28.228 27.740 0.363 0.000 2.515 1606 C HN 0.913 nan 8.230 nan 0.000 0.565 1607 A N 2.077 124.698 122.820 -0.331 0.000 2.599 1607 A HA 0.864 5.184 4.320 0.000 0.000 0.290 1607 A C -1.440 175.445 177.584 -1.165 0.000 1.101 1607 A CA -0.615 50.919 52.037 -0.838 0.000 0.674 1607 A CB 1.427 20.154 19.000 -0.454 0.000 1.277 1607 A HN 0.705 nan 8.150 nan 0.000 0.419 1608 K N 0.661 120.235 120.400 -1.376 0.000 2.471 1608 K HA 0.713 5.033 4.320 0.000 0.000 0.252 1608 K C -1.310 174.945 176.600 -0.575 0.000 0.938 1608 K CA -0.334 55.374 56.287 -0.965 0.000 0.796 1608 K CB 1.045 32.799 32.500 -1.243 0.000 1.161 1608 K HN 0.895 nan 8.250 nan 0.000 0.425 1609 I N -0.459 119.882 120.570 -0.382 0.000 2.509 1609 I HA 0.553 4.723 4.170 0.000 0.000 0.293 1609 I C -0.521 175.433 176.117 -0.272 0.000 1.020 1609 I CA -0.712 60.379 61.300 -0.349 0.000 1.088 1609 I CB 2.193 39.919 38.000 -0.458 0.000 1.267 1609 I HN 0.390 nan 8.210 nan 0.000 0.430 1610 E N 4.916 124.978 120.200 -0.229 0.000 2.130 1610 E HA 0.262 4.612 4.350 0.000 0.000 0.284 1610 E C -1.297 175.195 176.600 -0.181 0.000 1.018 1610 E CA -0.489 55.843 56.400 -0.114 0.000 0.817 1610 E CB 1.322 30.987 29.700 -0.059 0.000 1.078 1610 E HN 0.517 nan 8.360 nan 0.000 0.396 1611 F N 4.061 123.973 119.950 -0.064 0.000 2.652 1611 F HA 0.001 4.529 4.527 0.000 0.000 0.352 1611 F C 1.287 177.058 175.800 -0.050 0.000 1.259 1611 F CA -0.379 57.582 58.000 -0.065 0.000 1.249 1611 F CB -0.049 38.906 39.000 -0.075 0.000 1.628 1611 F HN 0.422 nan 8.300 nan 0.000 0.654 1612 L N -0.399 120.846 121.223 0.037 0.000 2.622 1612 L HA 0.161 4.501 4.340 0.000 0.000 0.233 1612 L C 0.623 177.508 176.870 0.024 0.000 1.156 1612 L CA -0.013 54.842 54.840 0.023 0.000 0.866 1612 L CB -1.698 40.355 42.059 -0.010 0.000 0.980 1612 L HN 0.278 nan 8.230 nan 0.000 0.448 1613 S N -0.924 114.800 115.700 0.040 0.000 2.588 1613 S HA 0.694 5.164 4.470 0.000 0.000 0.275 1613 S C 0.194 174.817 174.600 0.038 0.000 1.130 1613 S CA -0.665 57.550 58.200 0.024 0.000 0.855 1613 S CB 1.919 65.118 63.200 -0.003 0.000 1.116 1613 S HN 0.245 nan 8.310 nan 0.000 0.472 1614 K N -0.107 120.302 120.400 0.014 0.000 2.413 1614 K HA 0.269 4.589 4.320 0.000 0.000 0.204 1614 K C -0.173 176.423 176.600 -0.007 0.000 1.041 1614 K CA -0.150 56.140 56.287 0.006 0.000 1.082 1614 K CB -0.081 32.418 32.500 -0.002 0.000 0.871 1614 K HN 0.681 nan 8.250 nan 0.000 0.535 1615 E N 2.999 123.192 120.200 -0.012 0.000 2.029 1615 E HA 0.019 4.369 4.350 0.000 0.000 0.276 1615 E C -0.933 175.647 176.600 -0.033 0.000 1.163 1615 E CA 0.010 56.396 56.400 -0.023 0.000 0.909 1615 E CB 0.347 30.031 29.700 -0.026 0.000 1.046 1615 E HN 0.119 nan 8.360 nan 0.000 0.406 1616 E N 6.022 126.202 120.200 -0.033 0.000 1.993 1616 E HA 0.153 4.503 4.350 0.000 0.000 0.271 1616 E C -0.223 176.346 176.600 -0.053 0.000 1.008 1616 E CA -0.255 56.120 56.400 -0.043 0.000 0.814 1616 E CB 0.628 30.310 29.700 -0.031 0.000 1.098 1616 E HN 0.540 nan 8.360 nan 0.000 0.407 1617 M N 1.467 121.022 119.600 -0.075 0.000 2.240 1617 M HA 0.383 4.863 4.480 0.000 0.000 0.333 1617 M C 0.795 177.034 176.300 -0.103 0.000 1.110 1617 M CA 0.374 55.616 55.300 -0.095 0.000 1.173 1617 M CB 0.658 33.178 32.600 -0.134 0.000 1.458 1617 M HN 0.701 nan 8.290 nan 0.000 0.458 1618 G N 0.383 109.122 108.800 -0.102 0.000 2.619 1618 G HA2 0.123 4.083 3.960 0.000 0.000 0.686 1618 G HA3 0.123 4.083 3.960 0.000 0.000 0.686 1618 G C -0.089 174.784 174.900 -0.044 0.000 1.256 1618 G CA -0.481 44.566 45.100 -0.088 0.000 0.826 1618 G HN 1.087 nan 8.290 nan 0.000 0.619 1619 G N -0.616 108.169 108.800 -0.025 0.000 3.215 1619 G HA2 0.653 4.613 3.960 0.000 0.000 0.236 1619 G HA3 0.653 4.613 3.960 0.000 0.000 0.236 1619 G C 1.061 175.973 174.900 0.020 0.000 1.029 1619 G CA 1.423 46.523 45.100 0.000 0.000 0.909 1619 G HN 1.649 nan 8.290 nan 0.000 0.543 1620 G N 1.029 109.840 108.800 0.018 0.000 2.608 1620 G HA2 0.280 4.240 3.960 0.000 0.000 0.212 1620 G HA3 0.280 4.240 3.960 0.000 0.000 0.212 1620 G C 1.121 176.058 174.900 0.062 0.000 1.572 1620 G CA -0.024 45.103 45.100 0.044 0.000 1.064 1620 G HN 0.203 nan 8.290 nan 0.000 0.556 1621 L N -0.557 120.720 121.223 0.090 0.000 2.492 1621 L HA 0.301 4.642 4.340 0.000 0.000 0.223 1621 L C 1.565 178.481 176.870 0.078 0.000 1.132 1621 L CA 0.582 55.517 54.840 0.159 0.000 0.850 1621 L CB -0.394 41.841 42.059 0.293 0.000 0.966 1621 L HN 0.148 nan 8.230 nan 0.000 0.454 1622 R N -0.602 119.856 120.500 -0.069 0.000 2.912 1622 R HA 0.709 5.050 4.340 0.000 0.000 0.262 1622 R C -0.873 175.363 176.300 -0.106 0.000 1.057 1622 R CA -1.101 54.881 56.100 -0.196 0.000 0.981 1622 R CB 1.819 31.857 30.300 -0.438 0.000 1.201 1622 R HN -0.192 nan 8.270 nan 0.000 0.484 1623 R N 0.013 120.450 120.500 -0.105 0.000 2.686 1623 R HA 0.597 4.937 4.340 0.000 0.000 0.283 1623 R C -1.752 174.489 176.300 -0.099 0.000 0.978 1623 R CA -0.467 55.587 56.100 -0.077 0.000 0.897 1623 R CB 2.265 32.542 30.300 -0.038 0.000 1.192 1623 R HN 0.793 nan 8.270 nan 0.000 0.457 1624 A N 2.744 125.502 122.820 -0.103 0.000 2.331 1624 A HA 0.723 5.043 4.320 0.000 0.000 0.320 1624 A C -1.199 176.328 177.584 -0.095 0.000 1.138 1624 A CA -0.604 51.368 52.037 -0.107 0.000 0.790 1624 A CB 1.378 20.301 19.000 -0.128 0.000 1.206 1624 A HN 0.411 nan 8.150 nan 0.000 0.470 1625 V N 2.918 122.776 119.914 -0.094 0.000 2.656 1625 V HA 0.331 4.452 4.120 0.000 0.000 0.307 1625 V C -0.085 175.961 176.094 -0.080 0.000 1.051 1625 V CA -0.819 61.435 62.300 -0.075 0.000 0.893 1625 V CB 1.997 33.785 31.823 -0.059 0.000 0.999 1625 V HN 0.936 nan 8.190 nan 0.000 0.426 1626 K N 2.950 123.310 120.400 -0.067 0.000 2.218 1626 K HA 0.685 5.005 4.320 0.000 0.000 0.276 1626 K C -0.500 176.037 176.600 -0.105 0.000 1.022 1626 K CA -0.286 55.959 56.287 -0.070 0.000 0.946 1626 K CB 1.682 34.148 32.500 -0.056 0.000 1.000 1626 K HN 0.622 nan 8.250 nan 0.000 0.468 1627 V N 0.005 119.839 119.914 -0.133 0.000 3.160 1627 V HA 0.608 4.728 4.120 0.000 0.000 0.310 1627 V C -1.316 174.704 176.094 -0.123 0.000 1.181 1627 V CA -1.287 60.866 62.300 -0.244 0.000 1.047 1627 V CB 1.686 33.188 31.823 -0.535 0.000 1.068 1627 V HN 0.608 nan 8.190 nan 0.000 0.441 1628 L N 1.759 122.895 121.223 -0.145 0.000 2.334 1628 L HA 0.787 5.127 4.340 0.000 0.000 0.273 1628 L C -0.324 176.503 176.870 -0.072 0.000 1.013 1628 L CA -0.155 54.657 54.840 -0.047 0.000 0.816 1628 L CB 1.630 43.664 42.059 -0.042 0.000 1.278 1628 L HN 1.111 nan 8.230 nan 0.000 0.431 1629 C N 3.342 122.658 119.300 0.026 0.000 2.223 1629 C HA 0.434 4.894 4.460 0.000 0.000 0.324 1629 C C 1.477 176.443 174.990 -0.040 0.000 1.196 1629 C CA -0.105 58.871 59.018 -0.069 0.000 1.628 1629 C CB -0.482 27.236 27.740 -0.037 0.000 2.229 1629 C HN 1.036 nan 8.230 nan 0.000 0.486 1630 T N 5.026 119.506 114.554 -0.123 0.000 2.698 1630 T HA 0.092 4.442 4.350 0.000 0.000 0.260 1630 T C 0.464 175.217 174.700 0.088 0.000 1.044 1630 T CA 1.172 63.263 62.100 -0.016 0.000 1.149 1630 T CB -0.025 68.827 68.868 -0.027 0.000 0.864 1630 T HN 0.887 nan 8.240 nan 0.000 0.419 1631 W N 0.855 122.137 121.300 -0.030 0.000 3.213 1631 W HA 0.652 5.312 4.660 0.000 0.000 0.318 1631 W C -1.740 174.735 176.519 -0.074 0.000 1.248 1631 W CA -1.286 56.035 57.345 -0.040 0.000 1.187 1631 W CB 1.028 30.468 29.460 -0.032 0.000 1.403 1631 W HN 0.186 nan 8.180 nan 0.000 0.556 1632 S N 0.195 116.040 115.700 0.242 0.000 2.619 1632 S HA 0.225 4.695 4.470 0.000 0.000 0.280 1632 S C -0.876 173.870 174.600 0.244 0.000 1.150 1632 S CA -0.721 57.535 58.200 0.093 0.000 0.978 1632 S CB 2.344 65.457 63.200 -0.144 0.000 1.041 1632 S HN 0.542 nan 8.310 nan 0.000 0.485 1633 E N 2.272 122.646 120.200 0.291 0.000 2.585 1633 E HA -0.100 4.250 4.350 0.000 0.000 0.252 1633 E C -0.041 176.596 176.600 0.061 0.000 0.981 1633 E CA 0.511 56.977 56.400 0.109 0.000 0.943 1633 E CB -0.008 29.750 29.700 0.097 0.000 0.923 1633 E HN 0.830 nan 8.360 nan 0.000 0.486 1634 H N 3.163 122.263 119.070 0.050 0.000 3.415 1634 H HA -0.187 4.370 4.556 0.000 0.000 0.213 1634 H C -0.447 174.888 175.328 0.011 0.000 1.091 1634 H CA 1.174 57.236 56.048 0.022 0.000 1.182 1634 H CB -1.214 28.557 29.762 0.015 0.000 1.160 1634 H HN 0.828 nan 8.280 nan 0.000 0.319 1635 D N -0.942 119.515 120.400 0.094 0.000 2.723 1635 D HA -0.221 4.419 4.640 0.000 0.000 0.236 1635 D C 1.389 177.683 176.300 -0.011 0.000 1.138 1635 D CA 0.968 54.992 54.000 0.041 0.000 0.676 1635 D CB -1.597 39.232 40.800 0.049 0.000 1.069 1635 D HN 0.611 nan 8.370 nan 0.000 0.430 1636 I N -0.950 119.583 120.570 -0.062 0.000 2.286 1636 I HA -0.153 4.017 4.170 0.000 0.000 0.248 1636 I C 0.734 176.638 176.117 -0.355 0.000 1.115 1636 I CA 1.175 62.362 61.300 -0.189 0.000 1.392 1636 I CB 0.233 38.078 38.000 -0.259 0.000 1.065 1636 I HN 0.077 nan 8.210 nan 0.000 0.418 1637 L N 0.972 121.988 121.223 -0.345 0.000 2.322 1637 L HA 0.409 4.749 4.340 0.000 0.000 0.269 1637 L C -0.278 176.507 176.870 -0.141 0.000 1.012 1637 L CA -0.922 53.678 54.840 -0.400 0.000 0.815 1637 L CB 1.506 43.146 42.059 -0.698 0.000 1.295 1637 L HN -0.118 nan 8.230 nan 0.000 0.438 1638 K N 1.089 121.517 120.400 0.047 0.000 2.248 1638 K HA 0.263 4.583 4.320 0.000 0.000 0.281 1638 K C -0.171 176.516 176.600 0.144 0.000 1.054 1638 K CA -0.375 55.924 56.287 0.019 0.000 0.903 1638 K CB 1.432 33.750 32.500 -0.303 0.000 1.077 1638 K HN 0.670 nan 8.250 nan 0.000 0.474 1639 S N 1.196 116.967 115.700 0.118 0.000 2.560 1639 S HA 0.215 4.685 4.470 0.000 0.000 0.284 1639 S C 1.013 175.758 174.600 0.241 0.000 1.327 1639 S CA -0.084 58.210 58.200 0.157 0.000 1.055 1639 S CB 0.790 64.081 63.200 0.151 0.000 0.868 1639 S HN 0.911 nan 8.310 nan 0.000 0.506 1640 G N 1.596 110.503 108.800 0.179 0.000 2.295 1640 G HA2 -0.207 3.753 3.960 0.000 0.000 0.287 1640 G HA3 -0.207 3.753 3.960 0.000 0.000 0.287 1640 G C -0.104 174.879 174.900 0.139 0.000 1.055 1640 G CA 0.367 45.547 45.100 0.134 0.000 0.922 1640 G HN 1.004 nan 8.290 nan 0.000 0.503 1641 H N -1.440 117.683 119.070 0.087 0.000 2.851 1641 H HA 0.415 4.972 4.556 0.000 0.000 0.372 1641 H C 0.013 175.377 175.328 0.060 0.000 1.158 1641 H CA -0.849 55.237 56.048 0.062 0.000 1.159 1641 H CB 1.772 31.598 29.762 0.107 0.000 1.757 1641 H HN 0.107 nan 8.280 nan 0.000 0.546 1642 L N 3.201 124.416 121.223 -0.013 0.000 2.331 1642 L HA 0.216 4.556 4.340 0.000 0.000 0.278 1642 L C -0.794 175.942 176.870 -0.222 0.000 1.106 1642 L CA -0.079 54.732 54.840 -0.049 0.000 0.824 1642 L CB 0.239 42.248 42.059 -0.084 0.000 1.142 1642 L HN 0.440 nan 8.230 nan 0.000 0.443 1643 Y N 2.812 123.098 120.300 -0.023 0.000 2.633 1643 Y HA 0.536 5.087 4.550 0.000 0.000 0.339 1643 Y C -0.040 175.833 175.900 -0.046 0.000 1.045 1643 Y CA -0.885 57.209 58.100 -0.010 0.000 1.098 1643 Y CB 1.964 40.414 38.460 -0.017 0.000 1.296 1643 Y HN 0.209 nan 8.280 nan 0.000 0.494 1644 I N 2.991 123.638 120.570 0.128 0.000 2.433 1644 I HA 0.378 4.548 4.170 0.000 0.000 0.292 1644 I C -0.667 175.479 176.117 0.048 0.000 1.001 1644 I CA -0.672 60.651 61.300 0.038 0.000 1.119 1644 I CB 1.526 39.536 38.000 0.017 0.000 1.289 1644 I HN 0.473 nan 8.210 nan 0.000 0.438 1645 I N 6.132 126.677 120.570 -0.043 0.000 2.378 1645 I HA 0.304 4.474 4.170 0.000 0.000 0.291 1645 I C -0.151 175.904 176.117 -0.103 0.000 0.992 1645 I CA -0.642 60.611 61.300 -0.079 0.000 1.154 1645 I CB 1.464 39.309 38.000 -0.259 0.000 1.315 1645 I HN 0.404 nan 8.210 nan 0.000 0.448 1646 K N 4.385 124.777 120.400 -0.014 0.000 2.270 1646 K HA 0.663 4.983 4.320 0.000 0.000 0.255 1646 K C -0.943 175.683 176.600 0.043 0.000 0.936 1646 K CA -0.630 55.631 56.287 -0.044 0.000 0.809 1646 K CB 2.438 34.894 32.500 -0.072 0.000 1.131 1646 K HN 0.402 nan 8.250 nan 0.000 0.427 1647 S N 1.346 117.042 115.700 -0.007 0.000 2.595 1647 S HA 0.626 5.096 4.470 0.000 0.000 0.281 1647 S C -1.224 173.373 174.600 -0.005 0.000 1.117 1647 S CA -0.736 57.566 58.200 0.170 0.000 0.873 1647 S CB 0.560 63.952 63.200 0.321 0.000 1.108 1647 S HN 0.367 nan 8.310 nan 0.000 0.477 1648 F N 1.317 121.347 119.950 0.134 0.000 2.380 1648 F HA 0.539 5.066 4.527 0.000 0.000 0.319 1648 F C 0.316 176.178 175.800 0.103 0.000 1.113 1648 F CA -0.822 57.239 58.000 0.101 0.000 1.056 1648 F CB 0.454 39.504 39.000 0.083 0.000 1.289 1648 F HN 0.282 nan 8.300 nan 0.000 0.515 1649 L N 2.794 124.202 121.223 0.307 0.000 2.305 1649 L HA 0.217 4.557 4.340 0.000 0.000 0.281 1649 L C -1.559 175.432 176.870 0.202 0.000 1.085 1649 L CA -1.523 53.438 54.840 0.203 0.000 0.813 1649 L CB 0.946 43.101 42.059 0.160 0.000 1.157 1649 L HN 0.373 nan 8.230 nan 0.000 0.436 1650 P HA -0.274 nan 4.420 nan 0.000 0.220 1650 P C 1.147 178.526 177.300 0.132 0.000 1.155 1650 P CA 1.394 64.575 63.100 0.134 0.000 0.880 1650 P CB 0.071 31.832 31.700 0.102 0.000 0.790 1651 E N -0.445 119.831 120.200 0.127 0.000 2.049 1651 E HA -0.153 4.197 4.350 0.000 0.000 0.198 1651 E C 2.032 178.726 176.600 0.156 0.000 1.007 1651 E CA 1.484 57.955 56.400 0.119 0.000 0.809 1651 E CB -1.738 28.026 29.700 0.107 0.000 0.749 1651 E HN 0.129 nan 8.360 nan 0.000 0.450 1652 V N 1.529 121.569 119.914 0.210 0.000 2.282 1652 V HA -0.277 3.843 4.120 0.000 0.000 0.249 1652 V C 2.589 178.872 176.094 0.315 0.000 1.057 1652 V CA 1.910 64.390 62.300 0.299 0.000 1.032 1652 V CB -0.649 31.393 31.823 0.364 0.000 0.645 1652 V HN 0.065 nan 8.190 nan 0.000 0.447 1653 I N 0.685 121.380 120.570 0.207 0.000 2.076 1653 I HA -0.228 3.942 4.170 0.000 0.000 0.237 1653 I C 2.257 178.483 176.117 0.182 0.000 1.059 1653 I CA 1.873 63.271 61.300 0.163 0.000 1.317 1653 I CB -0.900 37.169 38.000 0.116 0.000 1.037 1653 I HN 0.271 nan 8.210 nan 0.000 0.398 1654 N N -0.096 118.685 118.700 0.134 0.000 2.096 1654 N HA -0.214 4.526 4.740 0.000 0.000 0.195 1654 N C 1.798 177.357 175.510 0.082 0.000 1.017 1654 N CA 2.108 55.215 53.050 0.095 0.000 0.870 1654 N CB -0.628 37.904 38.487 0.075 0.000 1.024 1654 N HN 0.391 nan 8.380 nan 0.000 0.434 1655 T N -1.061 113.553 114.554 0.098 0.000 2.674 1655 T HA -0.126 4.224 4.350 0.000 0.000 0.265 1655 T C 1.261 175.923 174.700 -0.064 0.000 1.039 1655 T CA 1.254 63.355 62.100 0.001 0.000 1.150 1655 T CB -0.409 68.456 68.868 -0.005 0.000 0.864 1655 T HN 0.404 nan 8.240 nan 0.000 0.427 1656 W N 1.241 122.547 121.300 0.009 0.000 2.800 1656 W HA 0.199 4.859 4.660 0.000 0.000 0.249 1656 W C 2.789 179.318 176.519 0.016 0.000 1.294 1656 W CA 0.171 57.524 57.345 0.014 0.000 1.402 1656 W CB -0.515 28.984 29.460 0.066 0.000 1.126 1656 W HN 0.184 nan 8.180 nan 0.000 0.652 1657 S N -0.280 115.537 115.700 0.194 0.000 2.419 1657 S HA -0.159 4.311 4.470 0.000 0.000 0.235 1657 S C 1.698 176.329 174.600 0.051 0.000 1.019 1657 S CA 1.794 60.068 58.200 0.122 0.000 0.982 1657 S CB -0.335 62.915 63.200 0.084 0.000 0.789 1657 S HN 0.077 nan 8.310 nan 0.000 0.490 1658 S N 0.532 116.232 115.700 -0.001 0.000 2.754 1658 S HA 0.323 4.793 4.470 0.000 0.000 0.223 1658 S C 0.802 175.339 174.600 -0.105 0.000 0.951 1658 S CA -0.060 58.105 58.200 -0.057 0.000 0.954 1658 S CB 0.003 63.153 63.200 -0.084 0.000 0.780 1658 S HN 0.505 nan 8.310 nan 0.000 0.509 1659 I N -1.660 118.852 120.570 -0.097 0.000 5.010 1659 I HA 0.205 4.375 4.170 0.000 0.000 0.329 1659 I C -0.775 175.142 176.117 -0.333 0.000 1.229 1659 I CA 0.500 61.661 61.300 -0.232 0.000 1.399 1659 I CB 0.099 37.931 38.000 -0.280 0.000 1.459 1659 I HN 0.136 nan 8.210 nan 0.000 0.500 1660 Y N 1.914 122.217 120.300 0.006 0.000 2.747 1660 Y HA 0.340 4.890 4.550 0.000 0.000 0.362 1660 Y C 1.403 177.261 175.900 -0.070 0.000 1.026 1660 Y CA -0.908 57.124 58.100 -0.114 0.000 1.135 1660 Y CB 0.719 39.099 38.460 -0.133 0.000 1.175 1660 Y HN -0.128 nan 8.280 nan 0.000 0.643 1661 K N 1.017 121.448 120.400 0.053 0.000 2.127 1661 K HA -0.148 4.172 4.320 0.000 0.000 0.208 1661 K C -0.110 176.520 176.600 0.051 0.000 1.047 1661 K CA 1.561 57.871 56.287 0.039 0.000 0.927 1661 K CB 0.184 32.689 32.500 0.009 0.000 0.716 1661 K HN 0.534 nan 8.250 nan 0.000 0.450 1662 E N 0.620 120.851 120.200 0.051 0.000 2.171 1662 E HA 0.111 4.461 4.350 0.000 0.000 0.271 1662 E C -1.082 175.570 176.600 0.086 0.000 0.916 1662 E CA -0.520 55.915 56.400 0.058 0.000 0.774 1662 E CB 1.339 31.069 29.700 0.050 0.000 1.128 1662 E HN 0.107 nan 8.360 nan 0.000 0.403 1663 D N 2.311 122.754 120.400 0.071 0.000 2.697 1663 D HA -0.170 4.470 4.640 0.000 0.000 0.235 1663 D C 0.680 176.999 176.300 0.032 0.000 1.167 1663 D CA 1.121 55.152 54.000 0.052 0.000 0.656 1663 D CB -1.582 39.218 40.800 -0.000 0.000 1.025 1663 D HN 0.484 nan 8.370 nan 0.000 0.419 1664 T N -1.191 113.381 114.554 0.031 0.000 2.635 1664 T HA -0.196 4.154 4.350 0.000 0.000 0.267 1664 T C 2.239 176.845 174.700 -0.155 0.000 1.040 1664 T CA 1.535 63.624 62.100 -0.017 0.000 1.156 1664 T CB -0.074 68.835 68.868 0.068 0.000 0.863 1664 T HN 0.268 nan 8.240 nan 0.000 0.430 1665 V N 1.898 121.763 119.914 -0.083 0.000 2.220 1665 V HA -0.196 3.924 4.120 0.000 0.000 0.250 1665 V C 2.461 178.448 176.094 -0.178 0.000 1.056 1665 V CA 1.997 64.246 62.300 -0.086 0.000 1.016 1665 V CB -0.987 30.883 31.823 0.078 0.000 0.639 1665 V HN 0.352 nan 8.190 nan 0.000 0.446 1666 L N -0.131 120.953 121.223 -0.231 0.000 2.021 1666 L HA -0.261 4.079 4.340 0.000 0.000 0.215 1666 L C 2.286 178.777 176.870 -0.632 0.000 1.074 1666 L CA 2.356 56.846 54.840 -0.584 0.000 0.760 1666 L CB -1.090 40.370 42.059 -0.999 0.000 0.889 1666 L HN 0.450 nan 8.230 nan 0.000 0.433 1667 H N -0.963 117.727 119.070 -0.635 0.000 2.352 1667 H HA -0.122 4.434 4.556 0.000 0.000 0.299 1667 H C 2.208 177.090 175.328 -0.743 0.000 1.097 1667 H CA 2.249 57.803 56.048 -0.824 0.000 1.311 1667 H CB -0.170 28.762 29.762 -1.383 0.000 1.377 1667 H HN 0.323 nan 8.280 nan 0.000 0.504 1668 L N -0.789 120.073 121.223 -0.603 0.000 2.042 1668 L HA -0.253 4.087 4.340 0.000 0.000 0.210 1668 L C 2.458 179.180 176.870 -0.246 0.000 1.076 1668 L CA 1.003 55.453 54.840 -0.649 0.000 0.749 1668 L CB -0.576 40.755 42.059 -1.213 0.000 0.893 1668 L HN 0.470 nan 8.230 nan 0.000 0.432 1669 C N -0.078 119.150 119.300 -0.121 0.000 2.432 1669 C HA -0.131 4.329 4.460 0.000 0.000 0.277 1669 C C 2.805 177.783 174.990 -0.020 0.000 1.249 1669 C CA 0.329 59.387 59.018 0.066 0.000 1.725 1669 C CB -0.786 26.981 27.740 0.045 0.000 2.028 1669 C HN 0.431 nan 8.230 nan 0.000 0.477 1670 L N 0.388 121.467 121.223 -0.239 0.000 2.043 1670 L HA -0.215 4.125 4.340 0.000 0.000 0.212 1670 L C 2.918 179.853 176.870 0.109 0.000 1.075 1670 L CA 1.655 56.390 54.840 -0.175 0.000 0.752 1670 L CB -0.681 41.090 42.059 -0.480 0.000 0.891 1670 L HN 0.399 nan 8.230 nan 0.000 0.432 1671 R N -0.465 120.033 120.500 -0.005 0.000 2.075 1671 R HA -0.125 4.215 4.340 0.000 0.000 0.232 1671 R C 2.227 178.604 176.300 0.128 0.000 1.126 1671 R CA 0.967 57.102 56.100 0.058 0.000 0.963 1671 R CB -0.249 30.027 30.300 -0.040 0.000 0.858 1671 R HN 0.377 nan 8.270 nan 0.000 0.435 1672 E N 0.883 121.166 120.200 0.138 0.000 2.051 1672 E HA -0.169 4.181 4.350 0.000 0.000 0.192 1672 E C 2.097 178.792 176.600 0.159 0.000 0.991 1672 E CA 1.162 57.667 56.400 0.175 0.000 0.799 1672 E CB -0.133 29.706 29.700 0.232 0.000 0.748 1672 E HN 0.374 nan 8.360 nan 0.000 0.449 1673 I N 1.030 121.718 120.570 0.197 0.000 2.315 1673 I HA -0.270 3.900 4.170 0.000 0.000 0.248 1673 I C 2.545 178.732 176.117 0.116 0.000 1.117 1673 I CA 0.991 62.401 61.300 0.184 0.000 1.404 1673 I CB -0.244 37.962 38.000 0.343 0.000 1.071 1673 I HN 0.062 nan 8.210 nan 0.000 0.419 1674 Q N 0.281 120.184 119.800 0.171 0.000 2.119 1674 Q HA -0.283 4.057 4.340 0.000 0.000 0.201 1674 Q C 2.227 178.311 176.000 0.140 0.000 0.972 1674 Q CA 1.583 57.455 55.803 0.115 0.000 0.847 1674 Q CB -0.188 28.649 28.738 0.165 0.000 0.903 1674 Q HN 0.528 nan 8.270 nan 0.000 0.433 1675 Q N 0.935 120.840 119.800 0.175 0.000 2.084 1675 Q HA -0.278 4.062 4.340 0.000 0.000 0.202 1675 Q C 2.063 178.038 176.000 -0.042 0.000 0.978 1675 Q CA 1.717 57.605 55.803 0.140 0.000 0.844 1675 Q CB 0.006 28.835 28.738 0.152 0.000 0.898 1675 Q HN 0.331 nan 8.270 nan 0.000 0.426 1676 Q N -0.364 119.418 119.800 -0.031 0.000 2.167 1676 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 1676 Q C 2.034 177.945 176.000 -0.148 0.000 0.970 1676 Q CA 1.342 57.075 55.803 -0.117 0.000 0.855 1676 Q CB 0.006 28.739 28.738 -0.007 0.000 0.911 1676 Q HN 0.153 nan 8.270 nan 0.000 0.438 1677 R N 0.255 120.707 120.500 -0.080 0.000 2.075 1677 R HA -0.045 4.295 4.340 0.000 0.000 0.232 1677 R C 1.876 178.133 176.300 -0.071 0.000 1.126 1677 R CA 1.661 57.713 56.100 -0.080 0.000 0.963 1677 R CB -0.870 29.371 30.300 -0.098 0.000 0.858 1677 R HN 0.328 nan 8.270 nan 0.000 0.435 1678 A N 0.387 123.173 122.820 -0.057 0.000 1.883 1678 A HA -0.114 4.206 4.320 0.000 0.000 0.217 1678 A C 2.404 179.907 177.584 -0.135 0.000 1.186 1678 A CA 2.079 54.082 52.037 -0.058 0.000 0.624 1678 A CB -1.223 17.707 19.000 -0.116 0.000 0.822 1678 A HN 0.487 nan 8.150 nan 0.000 0.444 1679 A N -0.967 121.670 122.820 -0.305 0.000 1.908 1679 A HA -0.240 4.080 4.320 0.000 0.000 0.218 1679 A C 2.136 179.571 177.584 -0.249 0.000 1.181 1679 A CA 1.780 53.517 52.037 -0.499 0.000 0.627 1679 A CB -0.604 17.613 19.000 -1.305 0.000 0.818 1679 A HN 0.673 nan 8.150 nan 0.000 0.445 1680 Q N -0.440 119.275 119.800 -0.141 0.000 2.084 1680 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 1680 Q C 2.097 178.197 176.000 0.166 0.000 0.978 1680 Q CA 1.727 57.593 55.803 0.104 0.000 0.844 1680 Q CB -0.188 28.592 28.738 0.071 0.000 0.898 1680 Q HN 0.642 nan 8.270 nan 0.000 0.426 1681 K N 0.370 120.833 120.400 0.105 0.000 2.097 1681 K HA -0.128 4.192 4.320 0.000 0.000 0.206 1681 K C 2.059 178.831 176.600 0.286 0.000 1.049 1681 K CA 0.930 57.305 56.287 0.148 0.000 0.933 1681 K CB -0.085 32.463 32.500 0.080 0.000 0.717 1681 K HN 0.199 nan 8.250 nan 0.000 0.442 1682 L N 0.175 121.581 121.223 0.304 0.000 2.109 1682 L HA -0.148 4.193 4.340 0.000 0.000 0.207 1682 L C 2.619 179.816 176.870 0.544 0.000 1.086 1682 L CA 1.068 56.197 54.840 0.482 0.000 0.760 1682 L CB -0.404 41.937 42.059 0.470 0.000 0.910 1682 L HN 0.207 nan 8.230 nan 0.000 0.437 1683 T N -0.830 113.984 114.554 0.433 0.000 2.867 1683 T HA -0.211 4.139 4.350 0.000 0.000 0.268 1683 T C 1.628 176.448 174.700 0.200 0.000 1.057 1683 T CA 1.123 63.354 62.100 0.219 0.000 1.136 1683 T CB -0.173 68.750 68.868 0.092 0.000 0.874 1683 T HN 0.253 nan 8.240 nan 0.000 0.466 1684 F N 1.687 121.705 119.950 0.114 0.000 2.134 1684 F HA 0.080 4.607 4.527 0.000 0.000 0.299 1684 F C 2.339 178.173 175.800 0.056 0.000 1.097 1684 F CA 1.202 59.242 58.000 0.068 0.000 1.264 1684 F CB -0.627 38.415 39.000 0.070 0.000 1.001 1684 F HN 0.189 nan 8.300 nan 0.000 0.479 1685 A N -0.096 122.935 122.820 0.352 0.000 1.898 1685 A HA -0.186 4.134 4.320 0.000 0.000 0.216 1685 A C 2.126 179.695 177.584 -0.025 0.000 1.181 1685 A CA 1.465 53.635 52.037 0.222 0.000 0.620 1685 A CB -1.582 17.590 19.000 0.287 0.000 0.819 1685 A HN 0.509 nan 8.150 nan 0.000 0.442 1686 F N 1.753 121.495 119.950 -0.346 0.000 2.065 1686 F HA -0.243 4.284 4.527 0.000 0.000 0.298 1686 F C 2.013 177.528 175.800 -0.474 0.000 1.112 1686 F CA 2.281 59.790 58.000 -0.819 0.000 1.212 1686 F CB -0.282 38.183 39.000 -0.891 0.000 0.975 1686 F HN 0.225 nan 8.300 nan 0.000 0.476 1687 N N 0.291 118.789 118.700 -0.337 0.000 2.309 1687 N HA -0.200 4.540 4.740 0.000 0.000 0.182 1687 N C 1.833 177.105 175.510 -0.397 0.000 1.018 1687 N CA 1.300 54.114 53.050 -0.392 0.000 0.876 1687 N CB -0.574 37.752 38.487 -0.267 0.000 0.972 1687 N HN 0.629 nan 8.380 nan 0.000 0.434 1688 Q N 0.051 119.625 119.800 -0.377 0.000 2.187 1688 Q HA 0.055 4.395 4.340 0.000 0.000 0.199 1688 Q C 1.487 177.364 176.000 -0.205 0.000 0.957 1688 Q CA 0.946 56.570 55.803 -0.300 0.000 0.857 1688 Q CB 0.124 28.699 28.738 -0.271 0.000 0.929 1688 Q HN 0.266 nan 8.270 nan 0.000 0.453 1689 M N 1.001 120.473 119.600 -0.214 0.000 2.514 1689 M HA 0.138 4.618 4.480 0.000 0.000 0.258 1689 M C 0.253 176.421 176.300 -0.221 0.000 1.159 1689 M CA -0.062 55.154 55.300 -0.140 0.000 1.116 1689 M CB 0.535 33.131 32.600 -0.007 0.000 1.333 1689 M HN 0.009 nan 8.290 nan 0.000 0.487 1690 K N 2.077 122.206 120.400 -0.451 0.000 2.469 1690 K HA 0.171 4.491 4.320 0.000 0.000 0.274 1690 K C -2.547 173.880 176.600 -0.289 0.000 0.983 1690 K CA -1.143 54.835 56.287 -0.514 0.000 0.974 1690 K CB -0.425 31.512 32.500 -0.938 0.000 0.913 1690 K HN -0.148 nan 8.250 nan 0.000 0.493 1691 P HA -0.038 nan 4.420 nan 0.000 0.266 1691 P C 0.097 177.320 177.300 -0.128 0.000 1.193 1691 P CA -0.296 62.732 63.100 -0.121 0.000 0.770 1691 P CB 0.509 32.164 31.700 -0.075 0.000 0.836 1692 K N 1.119 121.461 120.400 -0.097 0.000 2.147 1692 K HA -0.099 4.221 4.320 0.000 0.000 0.205 1692 K C 1.790 178.342 176.600 -0.081 0.000 1.049 1692 K CA 1.715 57.947 56.287 -0.093 0.000 0.936 1692 K CB -0.996 31.461 32.500 -0.071 0.000 0.722 1692 K HN 0.572 nan 8.250 nan 0.000 0.446 1693 S N 0.977 116.640 115.700 -0.062 0.000 2.440 1693 S HA -0.081 4.390 4.470 0.000 0.000 0.238 1693 S C 1.211 175.786 174.600 -0.041 0.000 1.010 1693 S CA 0.424 58.598 58.200 -0.044 0.000 0.972 1693 S CB -0.555 62.630 63.200 -0.026 0.000 0.774 1693 S HN 0.189 nan 8.310 nan 0.000 0.501 1694 I N 3.886 124.420 120.570 -0.059 0.000 2.379 1694 I HA 0.154 4.324 4.170 0.000 0.000 0.290 1694 I C -1.247 174.833 176.117 -0.061 0.000 1.063 1694 I CA -1.742 59.534 61.300 -0.040 0.000 1.351 1694 I CB 1.099 39.058 38.000 -0.069 0.000 1.410 1694 I HN 0.087 nan 8.210 nan 0.000 0.505 1695 P HA -0.008 nan 4.420 nan 0.000 0.245 1695 P C -0.360 176.753 177.300 -0.311 0.000 1.206 1695 P CA 0.781 63.783 63.100 -0.162 0.000 0.781 1695 P CB 0.260 31.863 31.700 -0.161 0.000 0.994 1696 Y N -0.452 119.808 120.300 -0.068 0.000 2.524 1696 Y HA 0.450 5.000 4.550 0.000 0.000 0.344 1696 Y C 0.379 176.231 175.900 -0.080 0.000 1.012 1696 Y CA -0.599 57.456 58.100 -0.076 0.000 1.068 1696 Y CB 2.139 40.553 38.460 -0.076 0.000 1.249 1696 Y HN -0.307 nan 8.280 nan 0.000 0.468 1697 S N 3.878 119.616 115.700 0.064 0.000 2.756 1697 S HA 0.403 4.873 4.470 0.000 0.000 0.303 1697 S C -2.886 171.653 174.600 -0.101 0.000 1.135 1697 S CA -1.382 56.805 58.200 -0.022 0.000 1.066 1697 S CB 1.297 64.447 63.200 -0.084 0.000 1.008 1697 S HN 0.277 nan 8.310 nan 0.000 0.482 1698 P HA 0.354 nan 4.420 nan 0.000 0.269 1698 P C -0.427 176.639 177.300 -0.390 0.000 1.215 1698 P CA -0.343 62.487 63.100 -0.451 0.000 0.780 1698 P CB 0.448 31.649 31.700 -0.832 0.000 0.898 1699 R N 1.957 122.186 120.500 -0.453 0.000 2.522 1699 R HA 0.494 4.834 4.340 0.000 0.000 0.283 1699 R C -1.645 174.423 176.300 -0.386 0.000 1.074 1699 R CA -0.410 55.523 56.100 -0.280 0.000 0.925 1699 R CB 0.561 30.770 30.300 -0.151 0.000 1.205 1699 R HN 0.209 nan 8.270 nan 0.000 0.436 1700 F N 4.416 124.317 119.950 -0.080 0.000 2.404 1700 F HA 0.421 4.948 4.527 0.000 0.000 0.339 1700 F C 0.447 176.236 175.800 -0.018 0.000 1.105 1700 F CA -0.631 57.342 58.000 -0.045 0.000 1.087 1700 F CB 1.157 40.138 39.000 -0.032 0.000 1.143 1700 F HN 0.219 nan 8.300 nan 0.000 0.491 1701 L N 1.877 123.188 121.223 0.147 0.000 2.473 1701 L HA 0.118 4.458 4.340 0.000 0.000 0.268 1701 L C 0.525 177.441 176.870 0.076 0.000 1.215 1701 L CA -0.062 54.838 54.840 0.100 0.000 0.823 1701 L CB 0.277 42.398 42.059 0.104 0.000 1.099 1701 L HN 0.602 nan 8.230 nan 0.000 0.483 1702 E N 0.542 120.751 120.200 0.015 0.000 2.301 1702 E HA 0.382 4.732 4.350 0.000 0.000 0.275 1702 E C -1.378 175.074 176.600 -0.247 0.000 1.030 1702 E CA -0.551 55.755 56.400 -0.157 0.000 0.852 1702 E CB 1.536 31.087 29.700 -0.247 0.000 1.060 1702 E HN 0.255 nan 8.360 nan 0.000 0.401 1703 V N 4.693 124.414 119.914 -0.321 0.000 2.555 1703 V HA 0.447 4.567 4.120 0.000 0.000 0.302 1703 V C -0.649 175.244 176.094 -0.335 0.000 1.038 1703 V CA -0.682 61.516 62.300 -0.171 0.000 0.887 1703 V CB 1.072 32.912 31.823 0.028 0.000 0.991 1703 V HN 0.522 nan 8.190 nan 0.000 0.434 1704 F N 3.004 123.084 119.950 0.216 0.000 2.575 1704 F HA 0.701 5.228 4.527 0.000 0.000 0.330 1704 F C -0.222 175.766 175.800 0.314 0.000 1.056 1704 F CA -1.011 57.143 58.000 0.257 0.000 0.964 1704 F CB 1.633 40.744 39.000 0.186 0.000 1.258 1704 F HN 0.300 nan 8.300 nan 0.000 0.484 1705 L N 2.785 124.367 121.223 0.599 0.000 2.289 1705 L HA 0.657 4.997 4.340 0.000 0.000 0.285 1705 L C -1.320 175.896 176.870 0.577 0.000 1.049 1705 L CA -0.489 54.651 54.840 0.500 0.000 0.804 1705 L CB 1.081 43.330 42.059 0.316 0.000 1.195 1705 L HN 0.629 nan 8.230 nan 0.000 0.428 1706 L N 5.046 126.607 121.223 0.563 0.000 2.408 1706 L HA 0.513 4.853 4.340 0.000 0.000 0.268 1706 L C -1.917 175.203 176.870 0.417 0.000 0.986 1706 L CA -0.754 54.362 54.840 0.460 0.000 0.820 1706 L CB 1.867 44.128 42.059 0.337 0.000 1.303 1706 L HN 0.711 nan 8.230 nan 0.000 0.411 1707 Y N 4.752 125.067 120.300 0.024 0.000 2.341 1707 Y HA 0.470 5.021 4.550 0.000 0.000 0.338 1707 Y C -0.951 174.809 175.900 -0.233 0.000 0.965 1707 Y CA -0.839 56.968 58.100 -0.488 0.000 1.108 1707 Y CB 1.571 39.373 38.460 -1.095 0.000 1.180 1707 Y HN 0.680 nan 8.280 nan 0.000 0.458 1708 C N 7.671 126.389 119.300 -0.969 0.000 2.264 1708 C HA 0.361 4.821 4.460 0.000 0.000 0.324 1708 C C 1.118 175.556 174.990 -0.920 0.000 1.267 1708 C CA -0.333 58.269 59.018 -0.693 0.000 1.618 1708 C CB -1.153 26.483 27.740 -0.174 0.000 2.278 1708 C HN 1.142 nan 8.230 nan 0.000 0.499 1709 H N 1.673 120.366 119.070 -0.628 0.000 2.357 1709 H HA -0.074 4.482 4.556 0.000 0.000 0.301 1709 H C 2.129 177.310 175.328 -0.246 0.000 1.082 1709 H CA 1.486 57.301 56.048 -0.389 0.000 1.342 1709 H CB 0.078 29.765 29.762 -0.125 0.000 1.389 1709 H HN 0.611 nan 8.280 nan 0.000 0.511 1710 S N 0.890 116.489 115.700 -0.168 0.000 2.368 1710 S HA -0.131 4.339 4.470 0.000 0.000 0.225 1710 S C 2.370 176.879 174.600 -0.151 0.000 1.030 1710 S CA 0.962 59.081 58.200 -0.135 0.000 0.999 1710 S CB -0.219 62.885 63.200 -0.160 0.000 0.844 1710 S HN 0.589 nan 8.310 nan 0.000 0.459 1711 A N 0.411 123.117 122.820 -0.190 0.000 2.178 1711 A HA 0.491 4.811 4.320 0.000 0.000 0.211 1711 A C 1.558 179.051 177.584 -0.152 0.000 1.157 1711 A CA 0.657 52.614 52.037 -0.133 0.000 0.780 1711 A CB -0.837 18.152 19.000 -0.018 0.000 0.828 1711 A HN 0.937 nan 8.150 nan 0.000 0.476 1712 G N -0.027 108.624 108.800 -0.250 0.000 2.338 1712 G HA2 -0.197 3.763 3.960 0.000 0.000 0.296 1712 G HA3 -0.197 3.763 3.960 0.000 0.000 0.296 1712 G C -0.132 174.628 174.900 -0.234 0.000 1.040 1712 G CA 0.755 45.724 45.100 -0.218 0.000 1.004 1712 G HN 1.396 nan 8.290 nan 0.000 0.509 1713 Q N -2.578 116.911 119.800 -0.518 0.000 2.687 1713 Q HA 0.607 4.948 4.340 0.000 0.000 0.295 1713 Q C -1.143 174.382 176.000 -0.791 0.000 0.920 1713 Q CA -1.476 54.057 55.803 -0.451 0.000 0.766 1713 Q CB 0.992 29.541 28.738 -0.314 0.000 1.467 1713 Q HN 0.246 nan 8.270 nan 0.000 0.415 1714 W N 0.557 121.597 121.300 -0.434 0.000 2.438 1714 W HA 0.703 5.363 4.660 0.000 0.000 0.324 1714 W C -0.873 175.331 176.519 -0.526 0.000 1.119 1714 W CA -0.176 56.958 57.345 -0.351 0.000 1.221 1714 W CB 1.036 30.439 29.460 -0.094 0.000 1.253 1714 W HN 0.475 nan 8.180 nan 0.000 0.555 1715 F N 0.918 121.109 119.950 0.402 0.000 2.643 1715 F HA 0.729 5.257 4.527 0.000 0.000 0.314 1715 F C 0.101 176.064 175.800 0.272 0.000 1.096 1715 F CA -2.064 56.100 58.000 0.273 0.000 0.953 1715 F CB 0.612 39.724 39.000 0.187 0.000 1.345 1715 F HN 0.322 nan 8.300 nan 0.000 0.468 1716 A N 0.899 123.978 122.820 0.433 0.000 2.312 1716 A HA 0.800 5.120 4.320 0.000 0.000 0.326 1716 A C -1.346 176.412 177.584 0.291 0.000 1.172 1716 A CA -0.795 51.435 52.037 0.323 0.000 0.821 1716 A CB 1.469 20.610 19.000 0.235 0.000 1.166 1716 A HN 0.727 nan 8.150 nan 0.000 0.493 1717 V N 2.235 122.336 119.914 0.312 0.000 2.789 1717 V HA 0.790 4.910 4.120 0.000 0.000 0.311 1717 V C -0.862 175.459 176.094 0.378 0.000 1.073 1717 V CA -0.300 62.179 62.300 0.299 0.000 0.921 1717 V CB 1.886 33.861 31.823 0.253 0.000 1.009 1717 V HN 1.158 nan 8.190 nan 0.000 0.426 1718 E N 3.276 123.709 120.200 0.388 0.000 2.430 1718 E HA 0.490 4.840 4.350 0.000 0.000 0.279 1718 E C -1.216 175.613 176.600 0.381 0.000 1.003 1718 E CA -1.010 55.631 56.400 0.402 0.000 0.801 1718 E CB 1.864 31.697 29.700 0.220 0.000 1.313 1718 E HN 0.619 nan 8.360 nan 0.000 0.459 1719 E N 0.111 120.421 120.200 0.183 0.000 2.436 1719 E HA 0.065 4.415 4.350 0.000 0.000 0.262 1719 E C -0.591 175.919 176.600 -0.150 0.000 1.063 1719 E CA -0.034 56.182 56.400 -0.307 0.000 0.944 1719 E CB 0.867 30.453 29.700 -0.190 0.000 0.950 1719 E HN 0.454 nan 8.360 nan 0.000 0.444 1720 C N 4.942 124.103 119.300 -0.232 0.000 2.265 1720 C HA 0.381 4.841 4.460 0.000 0.000 0.332 1720 C C -0.041 174.918 174.990 -0.052 0.000 1.248 1720 C CA -0.625 58.339 59.018 -0.091 0.000 1.727 1720 C CB -1.175 26.508 27.740 -0.095 0.000 2.348 1720 C HN 0.602 nan 8.230 nan 0.000 0.519 1721 M N 5.725 125.335 119.600 0.017 0.000 2.216 1721 M HA 0.307 4.787 4.480 0.000 0.000 0.356 1721 M C 0.639 176.963 176.300 0.040 0.000 1.205 1721 M CA 0.318 55.639 55.300 0.035 0.000 1.122 1721 M CB 1.457 34.103 32.600 0.077 0.000 1.571 1721 M HN 0.799 nan 8.290 nan 0.000 0.464 1722 T N 0.199 114.764 114.554 0.017 0.000 2.771 1722 T HA 0.875 5.226 4.350 0.000 0.000 0.281 1722 T C 0.054 174.768 174.700 0.023 0.000 0.982 1722 T CA -0.451 61.658 62.100 0.014 0.000 0.978 1722 T CB 1.550 70.413 68.868 -0.009 0.000 0.930 1722 T HN 1.039 nan 8.240 nan 0.000 0.447 1723 G N 1.608 110.428 108.800 0.034 0.000 2.362 1723 G HA2 0.198 4.158 3.960 0.000 0.000 0.288 1723 G HA3 0.198 4.158 3.960 0.000 0.000 0.288 1723 G C -1.530 173.399 174.900 0.048 0.000 1.305 1723 G CA -1.069 44.048 45.100 0.028 0.000 0.910 1723 G HN 0.892 nan 8.290 nan 0.000 0.518 1724 E N -0.111 120.105 120.200 0.027 0.000 2.104 1724 E HA 0.388 4.738 4.350 0.000 0.000 0.278 1724 E C -0.665 175.958 176.600 0.039 0.000 1.127 1724 E CA -0.561 55.858 56.400 0.032 0.000 0.897 1724 E CB 0.142 29.841 29.700 -0.002 0.000 1.043 1724 E HN 0.383 nan 8.360 nan 0.000 0.410 1725 F N 6.989 126.910 119.950 -0.048 0.000 2.466 1725 F HA 0.146 4.674 4.527 0.000 0.000 0.363 1725 F C 0.248 175.995 175.800 -0.089 0.000 1.109 1725 F CA -0.208 57.759 58.000 -0.055 0.000 1.161 1725 F CB 0.081 39.057 39.000 -0.040 0.000 1.117 1725 F HN 0.409 nan 8.300 nan 0.000 0.539 1726 R N 5.075 125.390 120.500 -0.309 0.000 2.930 1726 R HA 0.565 4.905 4.340 0.000 0.000 0.257 1726 R C -1.672 174.352 176.300 -0.461 0.000 1.107 1726 R CA -1.149 54.777 56.100 -0.291 0.000 0.999 1726 R CB 1.584 31.674 30.300 -0.349 0.000 1.209 1726 R HN 0.608 nan 8.270 nan 0.000 0.486 1727 K N 0.709 120.889 120.400 -0.367 0.000 2.323 1727 K HA 0.298 4.618 4.320 0.000 0.000 0.259 1727 K C -0.363 176.011 176.600 -0.378 0.000 0.947 1727 K CA -0.526 55.587 56.287 -0.289 0.000 0.819 1727 K CB 1.162 33.630 32.500 -0.054 0.000 1.109 1727 K HN 0.572 nan 8.250 nan 0.000 0.429 1728 Y N 1.685 121.977 120.300 -0.013 0.000 2.347 1728 Y HA 0.031 4.581 4.550 0.000 0.000 0.294 1728 Y C 0.514 176.449 175.900 0.059 0.000 1.117 1728 Y CA -0.003 58.104 58.100 0.012 0.000 1.184 1728 Y CB 0.274 38.733 38.460 -0.001 0.000 1.047 1728 Y HN 0.661 nan 8.280 nan 0.000 0.546 1729 N N -0.412 118.414 118.700 0.209 0.000 2.732 1729 N HA 0.295 5.035 4.740 0.000 0.000 0.259 1729 N C -1.480 174.103 175.510 0.121 0.000 1.402 1729 N CA -0.902 52.251 53.050 0.171 0.000 0.829 1729 N CB 1.007 39.620 38.487 0.209 0.000 1.495 1729 N HN 0.043 nan 8.380 nan 0.000 0.511 1730 N N -1.160 117.602 118.700 0.105 0.000 3.091 1730 N HA 0.353 5.093 4.740 0.000 0.000 0.329 1730 N C -0.650 174.900 175.510 0.067 0.000 1.430 1730 N CA -0.902 52.198 53.050 0.084 0.000 0.755 1730 N CB 0.123 38.656 38.487 0.077 0.000 1.626 1730 N HN 0.672 nan 8.380 nan 0.000 0.614 1731 N N -1.280 117.459 118.700 0.066 0.000 2.550 1731 N HA 0.010 4.750 4.740 0.000 0.000 0.186 1731 N C 0.092 175.636 175.510 0.057 0.000 1.110 1731 N CA 0.240 53.325 53.050 0.058 0.000 0.912 1731 N CB -0.146 38.383 38.487 0.071 0.000 0.968 1731 N HN 0.386 nan 8.380 nan 0.000 0.448 1732 N N -0.186 118.553 118.700 0.065 0.000 2.422 1732 N HA 0.053 4.793 4.740 0.000 0.000 0.181 1732 N C 1.155 176.714 175.510 0.082 0.000 1.080 1732 N CA 0.663 53.752 53.050 0.065 0.000 0.893 1732 N CB 0.564 39.088 38.487 0.061 0.000 0.973 1732 N HN 0.287 nan 8.380 nan 0.000 0.456 1733 G N -0.062 108.801 108.800 0.106 0.000 2.176 1733 G HA2 -0.204 3.756 3.960 0.000 0.000 0.232 1733 G HA3 -0.204 3.756 3.960 0.000 0.000 0.232 1733 G C -0.453 174.592 174.900 0.242 0.000 0.986 1733 G CA -0.165 45.054 45.100 0.198 0.000 0.643 1733 G HN 0.252 nan 8.290 nan 0.000 0.522 1734 D N 1.297 121.788 120.400 0.152 0.000 2.283 1734 D HA 0.530 5.170 4.640 0.000 0.000 0.248 1734 D C 0.735 177.132 176.300 0.162 0.000 1.072 1734 D CA 0.487 54.563 54.000 0.126 0.000 0.929 1734 D CB 1.141 41.990 40.800 0.083 0.000 1.182 1734 D HN 0.759 nan 8.370 nan 0.000 0.433 1735 E N -0.095 120.196 120.200 0.151 0.000 2.445 1735 E HA 0.581 4.931 4.350 0.000 0.000 0.273 1735 E C -0.205 176.472 176.600 0.128 0.000 0.961 1735 E CA -0.943 55.562 56.400 0.175 0.000 0.807 1735 E CB 1.568 31.416 29.700 0.247 0.000 1.362 1735 E HN 0.429 nan 8.360 nan 0.000 0.453 1736 I N -1.660 118.987 120.570 0.129 0.000 3.078 1736 I HA 0.479 4.649 4.170 0.000 0.000 0.318 1736 I C -0.217 175.957 176.117 0.096 0.000 1.016 1736 I CA -1.259 60.095 61.300 0.090 0.000 1.130 1736 I CB 0.779 38.819 38.000 0.067 0.000 1.397 1736 I HN 0.455 nan 8.210 nan 0.000 0.570 1737 I N 3.660 124.268 120.570 0.063 0.000 2.304 1737 I HA 0.300 4.470 4.170 0.000 0.000 0.291 1737 I C -1.953 174.191 176.117 0.044 0.000 1.018 1737 I CA -1.873 59.454 61.300 0.045 0.000 1.260 1737 I CB 1.039 39.045 38.000 0.011 0.000 1.390 1737 I HN 0.481 nan 8.210 nan 0.000 0.475 1738 P HA -0.001 nan 4.420 nan 0.000 0.266 1738 P C 0.477 177.790 177.300 0.022 0.000 1.195 1738 P CA 0.080 63.208 63.100 0.047 0.000 0.768 1738 P CB 0.897 32.624 31.700 0.045 0.000 0.838 1739 T N -0.817 113.748 114.554 0.019 0.000 2.990 1739 T HA 0.092 4.442 4.350 0.000 0.000 0.249 1739 T C 0.597 175.298 174.700 0.000 0.000 1.039 1739 T CA 0.096 62.199 62.100 0.006 0.000 1.036 1739 T CB -0.251 68.620 68.868 0.004 0.000 0.994 1739 T HN 0.604 nan 8.240 nan 0.000 0.489 1740 N N -0.567 118.129 118.700 -0.007 0.000 3.157 1740 N HA 0.380 5.121 4.740 0.000 0.000 0.291 1740 N C 0.531 176.016 175.510 -0.043 0.000 1.515 1740 N CA -0.467 52.571 53.050 -0.021 0.000 0.807 1740 N CB 0.474 38.941 38.487 -0.035 0.000 1.672 1740 N HN -0.212 nan 8.380 nan 0.000 0.592 1741 T N 0.002 114.528 114.554 -0.046 0.000 2.708 1741 T HA -0.125 4.225 4.350 0.000 0.000 0.266 1741 T C 1.591 176.172 174.700 -0.198 0.000 1.037 1741 T CA 1.520 63.592 62.100 -0.045 0.000 1.146 1741 T CB -0.394 68.516 68.868 0.070 0.000 0.865 1741 T HN 0.446 nan 8.240 nan 0.000 0.435 1742 L N 1.803 122.737 121.223 -0.481 0.000 1.990 1742 L HA -0.146 4.194 4.340 0.000 0.000 0.213 1742 L C 2.257 178.890 176.870 -0.396 0.000 1.072 1742 L CA 1.906 56.297 54.840 -0.747 0.000 0.755 1742 L CB -0.892 40.677 42.059 -0.818 0.000 0.889 1742 L HN 0.303 nan 8.230 nan 0.000 0.432 1743 E N -0.535 119.535 120.200 -0.216 0.000 2.077 1743 E HA -0.245 4.105 4.350 0.000 0.000 0.193 1743 E C 2.028 178.586 176.600 -0.069 0.000 0.989 1743 E CA 1.484 57.825 56.400 -0.097 0.000 0.800 1743 E CB -0.275 29.472 29.700 0.079 0.000 0.746 1743 E HN 0.665 nan 8.360 nan 0.000 0.452 1744 E N 0.602 120.779 120.200 -0.037 0.000 2.160 1744 E HA -0.174 4.176 4.350 0.000 0.000 0.195 1744 E C 2.148 178.771 176.600 0.038 0.000 0.991 1744 E CA 0.790 57.205 56.400 0.024 0.000 0.810 1744 E CB -0.083 29.637 29.700 0.032 0.000 0.742 1744 E HN 0.336 nan 8.360 nan 0.000 0.466 1745 I N 0.456 121.012 120.570 -0.024 0.000 2.286 1745 I HA -0.229 3.941 4.170 0.000 0.000 0.245 1745 I C 2.377 178.466 176.117 -0.046 0.000 1.104 1745 I CA 0.534 61.846 61.300 0.018 0.000 1.397 1745 I CB -0.151 37.859 38.000 0.016 0.000 1.072 1745 I HN 0.152 nan 8.210 nan 0.000 0.417 1746 M N 0.478 119.949 119.600 -0.214 0.000 2.067 1746 M HA -0.187 4.293 4.480 0.000 0.000 0.260 1746 M C 2.473 178.753 176.300 -0.033 0.000 1.069 1746 M CA 1.916 57.034 55.300 -0.304 0.000 1.117 1746 M CB -1.150 30.961 32.600 -0.815 0.000 1.334 1746 M HN 0.235 nan 8.290 nan 0.000 0.407 1747 L N -0.322 120.930 121.223 0.048 0.000 2.046 1747 L HA -0.179 4.161 4.340 0.000 0.000 0.208 1747 L C 2.687 179.739 176.870 0.303 0.000 1.077 1747 L CA 1.248 56.222 54.840 0.224 0.000 0.747 1747 L CB -1.005 41.210 42.059 0.260 0.000 0.896 1747 L HN 0.284 nan 8.230 nan 0.000 0.432 1748 A N -0.346 122.633 122.820 0.266 0.000 1.969 1748 A HA -0.242 4.078 4.320 0.000 0.000 0.218 1748 A C 2.140 179.865 177.584 0.235 0.000 1.169 1748 A CA 1.149 53.377 52.037 0.318 0.000 0.635 1748 A CB -0.712 18.462 19.000 0.290 0.000 0.810 1748 A HN 0.409 nan 8.150 nan 0.000 0.445 1749 F N 1.365 121.252 119.950 -0.105 0.000 2.134 1749 F HA -0.158 4.369 4.527 0.000 0.000 0.299 1749 F C 2.483 178.262 175.800 -0.036 0.000 1.097 1749 F CA 1.799 59.564 58.000 -0.392 0.000 1.264 1749 F CB -0.497 38.114 39.000 -0.648 0.000 1.001 1749 F HN 0.193 nan 8.300 nan 0.000 0.479 1750 S N -0.961 114.692 115.700 -0.079 0.000 2.370 1750 S HA -0.282 4.188 4.470 0.000 0.000 0.226 1750 S C 2.035 176.599 174.600 -0.061 0.000 1.033 1750 S CA 1.446 59.531 58.200 -0.191 0.000 1.011 1750 S CB -0.832 62.276 63.200 -0.153 0.000 0.852 1750 S HN 0.694 nan 8.310 nan 0.000 0.457 1751 H N -1.480 117.597 119.070 0.012 0.000 2.353 1751 H HA -0.191 4.365 4.556 0.000 0.000 0.300 1751 H C 2.173 177.586 175.328 0.142 0.000 1.090 1751 H CA 1.586 57.675 56.048 0.068 0.000 1.327 1751 H CB -0.212 29.522 29.762 -0.047 0.000 1.383 1751 H HN 0.580 nan 8.280 nan 0.000 0.508 1752 W N 2.162 123.424 121.300 -0.064 0.000 2.338 1752 W HA -0.247 4.413 4.660 0.000 0.000 0.304 1752 W C 2.750 179.224 176.519 -0.075 0.000 1.212 1752 W CA 2.889 60.180 57.345 -0.089 0.000 1.264 1752 W CB -0.531 28.927 29.460 -0.004 0.000 1.142 1752 W HN 0.293 nan 8.180 nan 0.000 0.512 1753 T N -2.341 112.199 114.554 -0.024 0.000 2.746 1753 T HA -0.357 3.993 4.350 0.000 0.000 0.267 1753 T C 1.690 176.303 174.700 -0.145 0.000 1.039 1753 T CA 1.563 63.550 62.100 -0.188 0.000 1.142 1753 T CB -1.312 67.407 68.868 -0.248 0.000 0.866 1753 T HN 0.370 nan 8.240 nan 0.000 0.444 1754 Y N 2.451 122.663 120.300 -0.147 0.000 2.145 1754 Y HA -0.087 4.463 4.550 0.000 0.000 0.286 1754 Y C 2.560 178.394 175.900 -0.111 0.000 1.145 1754 Y CA 1.842 59.894 58.100 -0.080 0.000 1.148 1754 Y CB -0.232 38.257 38.460 0.048 0.000 0.981 1754 Y HN 0.161 nan 8.280 nan 0.000 0.507 1755 E N -0.926 119.252 120.200 -0.037 0.000 2.047 1755 E HA -0.251 4.099 4.350 0.000 0.000 0.191 1755 E C 2.085 178.499 176.600 -0.310 0.000 0.987 1755 E CA 1.449 57.751 56.400 -0.164 0.000 0.799 1755 E CB -1.126 28.485 29.700 -0.149 0.000 0.752 1755 E HN 0.610 nan 8.360 nan 0.000 0.449 1756 Y N 2.298 122.193 120.300 -0.675 0.000 2.207 1756 Y HA -0.180 4.370 4.550 0.000 0.000 0.287 1756 Y C 2.092 177.724 175.900 -0.447 0.000 1.156 1756 Y CA 2.014 59.661 58.100 -0.755 0.000 1.182 1756 Y CB -0.302 37.247 38.460 -1.518 0.000 0.979 1756 Y HN 0.036 nan 8.280 nan 0.000 0.521 1757 T N -2.387 111.912 114.554 -0.425 0.000 3.278 1757 T HA 0.212 4.563 4.350 0.000 0.000 0.251 1757 T C 0.512 175.009 174.700 -0.339 0.000 1.039 1757 T CA 0.030 61.908 62.100 -0.370 0.000 0.935 1757 T CB -0.373 68.363 68.868 -0.220 0.000 1.034 1757 T HN 0.199 nan 8.240 nan 0.000 0.575 1758 R N 0.401 120.685 120.500 -0.359 0.000 3.627 1758 R HA -0.162 4.178 4.340 0.000 0.000 0.281 1758 R C 1.403 177.485 176.300 -0.363 0.000 1.140 1758 R CA 0.939 56.856 56.100 -0.304 0.000 0.761 1758 R CB -2.307 27.854 30.300 -0.231 0.000 1.181 1758 R HN 1.118 nan 8.270 nan 0.000 0.472 1759 G N -1.763 106.689 108.800 -0.579 0.000 2.176 1759 G HA2 -0.362 3.598 3.960 0.000 0.000 0.253 1759 G HA3 -0.362 3.598 3.960 0.000 0.000 0.253 1759 G C 0.795 175.424 174.900 -0.452 0.000 0.979 1759 G CA 0.414 45.000 45.100 -0.856 0.000 0.641 1759 G HN 0.526 nan 8.290 nan 0.000 0.530 1760 E N -0.664 119.370 120.200 -0.276 0.000 2.122 1760 E HA 0.263 4.613 4.350 0.000 0.000 0.190 1760 E C 1.008 177.582 176.600 -0.044 0.000 0.977 1760 E CA 0.587 56.918 56.400 -0.116 0.000 0.820 1760 E CB 0.229 29.880 29.700 -0.082 0.000 0.770 1760 E HN 0.556 nan 8.360 nan 0.000 0.462 1761 L N 1.032 122.210 121.223 -0.074 0.000 2.370 1761 L HA 0.524 4.864 4.340 0.000 0.000 0.266 1761 L C -1.087 175.783 176.870 -0.000 0.000 1.002 1761 L CA -1.141 53.685 54.840 -0.023 0.000 0.818 1761 L CB 2.073 44.100 42.059 -0.052 0.000 1.325 1761 L HN -0.021 nan 8.230 nan 0.000 0.418 1762 L N 2.470 123.691 121.223 -0.004 0.000 2.438 1762 L HA 0.609 4.949 4.340 0.000 0.000 0.270 1762 L C -1.094 175.684 176.870 -0.155 0.000 0.972 1762 L CA -0.333 54.480 54.840 -0.046 0.000 0.831 1762 L CB 2.159 44.198 42.059 -0.032 0.000 1.273 1762 L HN 0.262 nan 8.230 nan 0.000 0.405 1763 V N 6.398 126.190 119.914 -0.203 0.000 2.350 1763 V HA 0.497 4.617 4.120 0.000 0.000 0.276 1763 V C 0.260 176.259 176.094 -0.159 0.000 1.028 1763 V CA -0.309 61.900 62.300 -0.151 0.000 0.860 1763 V CB 0.965 32.751 31.823 -0.062 0.000 0.990 1763 V HN 0.683 nan 8.190 nan 0.000 0.453 1764 L N 2.517 123.670 121.223 -0.115 0.000 2.211 1764 L HA 0.661 5.001 4.340 0.000 0.000 0.259 1764 L C 0.403 177.293 176.870 0.034 0.000 1.031 1764 L CA -0.814 53.965 54.840 -0.100 0.000 0.877 1764 L CB 1.295 43.263 42.059 -0.151 0.000 1.457 1764 L HN 0.584 nan 8.230 nan 0.000 0.466 1765 D N 0.917 121.355 120.400 0.064 0.000 2.746 1765 D HA -0.159 4.481 4.640 0.000 0.000 0.236 1765 D C -0.653 175.748 176.300 0.168 0.000 1.129 1765 D CA 0.555 54.623 54.000 0.113 0.000 0.691 1765 D CB -0.771 40.093 40.800 0.107 0.000 1.077 1765 D HN 0.195 nan 8.370 nan 0.000 0.432 1766 L N 0.701 122.041 121.223 0.195 0.000 2.477 1766 L HA 0.167 4.507 4.340 0.000 0.000 0.272 1766 L C 1.004 178.025 176.870 0.252 0.000 1.157 1766 L CA 0.670 55.655 54.840 0.241 0.000 0.889 1766 L CB 0.414 42.608 42.059 0.225 0.000 1.158 1766 L HN 0.239 nan 8.230 nan 0.000 0.473 1767 Q N 3.025 122.907 119.800 0.135 0.000 2.472 1767 Q HA 0.810 5.150 4.340 0.000 0.000 0.281 1767 Q C -0.613 175.177 176.000 -0.350 0.000 0.997 1767 Q CA -0.622 55.135 55.803 -0.077 0.000 0.828 1767 Q CB 2.684 31.408 28.738 -0.024 0.000 1.443 1767 Q HN 0.645 nan 8.270 nan 0.000 0.390 1768 G N 0.029 108.339 108.800 -0.818 0.000 2.491 1768 G HA2 0.293 4.253 3.960 0.000 0.000 0.183 1768 G HA3 0.293 4.253 3.960 0.000 0.000 0.183 1768 G C -1.741 172.742 174.900 -0.694 0.000 1.221 1768 G CA -0.052 44.453 45.100 -0.991 0.000 0.996 1768 G HN 0.765 nan 8.290 nan 0.000 0.474 1769 V N 1.796 121.522 119.914 -0.313 0.000 2.409 1769 V HA 0.674 4.794 4.120 0.000 0.000 0.290 1769 V C 1.223 177.270 176.094 -0.079 0.000 1.017 1769 V CA 0.955 63.165 62.300 -0.150 0.000 0.841 1769 V CB 0.107 31.895 31.823 -0.058 0.000 1.003 1769 V HN 2.615 nan 8.190 nan 0.000 0.426 1770 G N 4.863 113.647 108.800 -0.028 0.000 2.591 1770 G HA2 -0.287 3.673 3.960 0.000 0.000 0.298 1770 G HA3 -0.287 3.673 3.960 0.000 0.000 0.298 1770 G C 0.748 175.602 174.900 -0.077 0.000 1.195 1770 G CA 0.831 45.919 45.100 -0.020 0.000 0.989 1770 G HN 0.622 nan 8.290 nan 0.000 0.551 1771 E N 1.362 121.512 120.200 -0.084 0.000 2.152 1771 E HA -0.022 4.328 4.350 0.000 0.000 0.192 1771 E C 0.799 177.265 176.600 -0.223 0.000 0.983 1771 E CA 0.644 56.959 56.400 -0.142 0.000 0.818 1771 E CB -0.124 29.555 29.700 -0.034 0.000 0.758 1771 E HN 0.525 nan 8.360 nan 0.000 0.467 1772 N N 1.482 120.082 118.700 -0.167 0.000 2.405 1772 N HA 0.142 4.882 4.740 0.000 0.000 0.260 1772 N C -0.767 174.594 175.510 -0.247 0.000 1.152 1772 N CA 0.059 52.997 53.050 -0.187 0.000 0.948 1772 N CB 0.659 39.089 38.487 -0.094 0.000 1.111 1772 N HN -0.020 nan 8.380 nan 0.000 0.485 1773 L N 0.955 121.938 121.223 -0.400 0.000 2.313 1773 L HA 0.733 5.074 4.340 0.000 0.000 0.268 1773 L C 0.448 177.225 176.870 -0.155 0.000 1.010 1773 L CA -0.768 53.814 54.840 -0.430 0.000 0.814 1773 L CB 2.059 43.569 42.059 -0.915 0.000 1.304 1773 L HN 0.404 nan 8.230 nan 0.000 0.441 1774 T N -1.404 113.200 114.554 0.083 0.000 2.802 1774 T HA 0.272 4.622 4.350 0.000 0.000 0.311 1774 T C -1.231 173.662 174.700 0.322 0.000 1.405 1774 T CA -0.310 61.964 62.100 0.290 0.000 1.016 1774 T CB 1.309 70.325 68.868 0.246 0.000 1.352 1774 T HN 0.746 nan 8.240 nan 0.000 0.498 1775 D N 1.512 122.076 120.400 0.272 0.000 2.699 1775 D HA -0.092 4.548 4.640 0.000 0.000 0.239 1775 D C -2.319 174.101 176.300 0.200 0.000 1.136 1775 D CA 0.732 54.853 54.000 0.202 0.000 0.668 1775 D CB -0.088 40.825 40.800 0.187 0.000 1.060 1775 D HN 0.367 nan 8.370 nan 0.000 0.429 1776 P HA 0.306 nan 4.420 nan 0.000 0.279 1776 P C -0.767 176.566 177.300 0.056 0.000 1.276 1776 P CA -0.528 62.666 63.100 0.157 0.000 0.801 1776 P CB 1.112 32.886 31.700 0.123 0.000 1.127 1777 S N -0.205 115.515 115.700 0.033 0.000 2.669 1777 S HA 0.315 4.785 4.470 0.000 0.000 0.315 1777 S C -0.259 174.302 174.600 -0.064 0.000 1.106 1777 S CA -0.581 57.629 58.200 0.016 0.000 1.107 1777 S CB 0.424 63.654 63.200 0.049 0.000 0.990 1777 S HN 0.151 nan 8.310 nan 0.000 0.471 1778 V N 5.523 125.350 119.914 -0.144 0.000 2.368 1778 V HA 0.374 4.494 4.120 0.000 0.000 0.266 1778 V C -0.029 175.972 176.094 -0.154 0.000 1.045 1778 V CA -0.345 61.754 62.300 -0.334 0.000 0.899 1778 V CB 0.175 31.487 31.823 -0.851 0.000 1.006 1778 V HN 0.746 nan 8.190 nan 0.000 0.470 1779 I N 4.393 124.918 120.570 -0.074 0.000 2.359 1779 I HA 0.385 4.555 4.170 0.000 0.000 0.294 1779 I C 0.347 176.529 176.117 0.109 0.000 0.987 1779 I CA -0.665 60.669 61.300 0.057 0.000 1.225 1779 I CB 1.488 39.508 38.000 0.032 0.000 1.366 1779 I HN 0.457 nan 8.210 nan 0.000 0.466 1780 K N 4.886 125.404 120.400 0.197 0.000 2.219 1780 K HA 0.312 4.632 4.320 0.000 0.000 0.280 1780 K C 1.052 177.725 176.600 0.121 0.000 1.104 1780 K CA -0.035 56.365 56.287 0.187 0.000 0.925 1780 K CB 0.789 33.403 32.500 0.190 0.000 1.261 1780 K HN 0.773 nan 8.250 nan 0.000 0.445 1781 A N 3.832 126.717 122.820 0.109 0.000 2.042 1781 A HA -0.227 4.093 4.320 0.000 0.000 0.222 1781 A C 1.351 178.995 177.584 0.101 0.000 1.167 1781 A CA 1.728 53.839 52.037 0.124 0.000 0.649 1781 A CB -0.168 18.942 19.000 0.183 0.000 0.809 1781 A HN 0.850 nan 8.150 nan 0.000 0.457 1782 E N -1.082 119.164 120.200 0.076 0.000 2.413 1782 E HA 0.103 4.454 4.350 0.000 0.000 0.203 1782 E C 0.342 176.974 176.600 0.053 0.000 0.957 1782 E CA -0.318 56.119 56.400 0.062 0.000 0.950 1782 E CB 0.152 29.880 29.700 0.047 0.000 0.957 1782 E HN 0.496 nan 8.360 nan 0.000 0.497 1783 E N 1.433 121.666 120.200 0.055 0.000 2.485 1783 E HA -0.103 4.247 4.350 0.000 0.000 0.266 1783 E C 0.573 177.196 176.600 0.039 0.000 1.090 1783 E CA 0.813 57.239 56.400 0.044 0.000 0.987 1783 E CB 0.461 30.192 29.700 0.052 0.000 0.974 1783 E HN 0.049 nan 8.360 nan 0.000 0.455 1784 K N 1.496 121.911 120.400 0.025 0.000 2.529 1784 K HA 0.209 4.529 4.320 0.000 0.000 0.215 1784 K C -0.074 176.529 176.600 0.005 0.000 1.286 1784 K CA -0.238 56.060 56.287 0.017 0.000 0.997 1784 K CB 0.654 33.162 32.500 0.012 0.000 1.063 1784 K HN 0.179 nan 8.250 nan 0.000 0.590 1785 R N 2.264 122.765 120.500 0.001 0.000 2.502 1785 R HA -0.004 4.336 4.340 0.000 0.000 0.292 1785 R C 1.338 177.625 176.300 -0.022 0.000 0.998 1785 R CA 0.242 56.332 56.100 -0.016 0.000 1.056 1785 R CB 0.621 30.910 30.300 -0.017 0.000 0.939 1785 R HN 0.098 nan 8.270 nan 0.000 0.411 1786 S N 2.355 118.024 115.700 -0.052 0.000 2.402 1786 S HA -0.289 4.181 4.470 0.000 0.000 0.281 1786 S C 0.859 175.412 174.600 -0.079 0.000 1.097 1786 S CA 1.648 59.800 58.200 -0.081 0.000 1.368 1786 S CB -0.128 62.992 63.200 -0.133 0.000 1.255 1786 S HN 0.809 nan 8.310 nan 0.000 0.450 1787 C N 1.453 120.677 119.300 -0.126 0.000 2.361 1787 C HA 0.542 5.002 4.460 0.000 0.000 0.336 1787 C C 0.327 175.382 174.990 0.109 0.000 1.406 1787 C CA -0.695 58.277 59.018 -0.077 0.000 1.763 1787 C CB -1.207 26.225 27.740 -0.513 0.000 2.761 1787 C HN 0.510 nan 8.230 nan 0.000 0.566 1788 D N -0.133 120.316 120.400 0.080 0.000 2.582 1788 D HA 0.175 4.815 4.640 0.000 0.000 0.246 1788 D C 1.482 177.843 176.300 0.102 0.000 1.334 1788 D CA 0.099 54.153 54.000 0.090 0.000 0.805 1788 D CB 0.289 41.109 40.800 0.033 0.000 1.087 1788 D HN 0.423 nan 8.370 nan 0.000 0.499 1789 M N -0.491 119.183 119.600 0.124 0.000 2.287 1789 M HA 0.109 4.589 4.480 0.000 0.000 0.266 1789 M C 0.648 177.062 176.300 0.190 0.000 1.079 1789 M CA 0.898 56.277 55.300 0.131 0.000 1.146 1789 M CB 0.429 33.093 32.600 0.106 0.000 1.374 1789 M HN -0.275 nan 8.290 nan 0.000 0.435 1790 V N 0.252 120.302 119.914 0.226 0.000 2.513 1790 V HA 0.207 4.327 4.120 0.000 0.000 0.299 1790 V C 0.706 177.021 176.094 0.368 0.000 1.035 1790 V CA -0.646 61.821 62.300 0.279 0.000 0.889 1790 V CB 1.510 33.466 31.823 0.222 0.000 0.988 1790 V HN 0.124 nan 8.190 nan 0.000 0.440 1791 F N 2.398 122.396 119.950 0.081 0.000 2.120 1791 F HA 0.054 4.581 4.527 0.000 0.000 0.300 1791 F C 1.648 177.497 175.800 0.081 0.000 1.095 1791 F CA 1.514 59.558 58.000 0.073 0.000 1.249 1791 F CB -0.411 38.615 39.000 0.043 0.000 0.995 1791 F HN 0.643 nan 8.300 nan 0.000 0.480 1792 G N -1.911 107.062 108.800 0.288 0.000 2.568 1792 G HA2 0.538 4.499 3.960 0.000 0.000 0.313 1792 G HA3 0.538 4.499 3.960 0.000 0.000 0.313 1792 G C -2.877 172.136 174.900 0.188 0.000 1.227 1792 G CA -1.660 43.548 45.100 0.180 0.000 0.979 1792 G HN -0.272 nan 8.290 nan 0.000 0.486 1793 P HA 0.385 nan 4.420 nan 0.000 0.262 1793 P C -0.350 177.127 177.300 0.295 0.000 1.199 1793 P CA 0.482 63.736 63.100 0.257 0.000 0.763 1793 P CB 1.084 32.848 31.700 0.107 0.000 0.790 1794 A N 3.639 126.639 122.820 0.299 0.000 2.594 1794 A HA 0.517 4.837 4.320 0.000 0.000 0.296 1794 A C -1.318 176.386 177.584 0.200 0.000 1.061 1794 A CA -0.857 51.313 52.037 0.222 0.000 0.689 1794 A CB 0.943 20.047 19.000 0.173 0.000 1.280 1794 A HN 0.487 nan 8.150 nan 0.000 0.406 1795 N N 1.666 120.462 118.700 0.160 0.000 2.420 1795 N HA 0.526 5.266 4.740 0.000 0.000 0.249 1795 N C -0.680 174.891 175.510 0.101 0.000 1.033 1795 N CA -0.256 52.870 53.050 0.126 0.000 0.944 1795 N CB 0.903 39.456 38.487 0.110 0.000 1.113 1795 N HN 0.551 nan 8.380 nan 0.000 0.502 1796 L N 0.979 122.257 121.223 0.092 0.000 2.357 1796 L HA 0.545 4.885 4.340 0.000 0.000 0.273 1796 L C 1.409 178.316 176.870 0.061 0.000 1.080 1796 L CA -0.918 53.967 54.840 0.075 0.000 0.803 1796 L CB 0.911 43.013 42.059 0.073 0.000 1.174 1796 L HN 0.613 nan 8.230 nan 0.000 0.443 1797 G N 0.901 109.735 108.800 0.056 0.000 2.588 1797 G HA2 0.122 4.082 3.960 0.000 0.000 0.278 1797 G HA3 0.122 4.082 3.960 0.000 0.000 0.278 1797 G C -0.295 174.631 174.900 0.042 0.000 1.307 1797 G CA -0.475 44.654 45.100 0.048 0.000 1.016 1797 G HN 0.671 nan 8.290 nan 0.000 0.503 1798 E N 0.722 120.944 120.200 0.036 0.000 2.037 1798 E HA 0.128 4.478 4.350 0.000 0.000 0.253 1798 E C -0.221 176.399 176.600 0.032 0.000 1.265 1798 E CA 0.453 56.872 56.400 0.031 0.000 0.972 1798 E CB -0.143 29.573 29.700 0.026 0.000 1.054 1798 E HN 0.459 nan 8.360 nan 0.000 0.432 1799 D N 2.505 122.926 120.400 0.035 0.000 2.848 1799 D HA -0.232 4.408 4.640 0.000 0.000 0.245 1799 D C 0.610 176.935 176.300 0.042 0.000 1.122 1799 D CA 0.641 54.663 54.000 0.037 0.000 0.769 1799 D CB -0.851 39.968 40.800 0.031 0.000 1.025 1799 D HN 0.517 nan 8.370 nan 0.000 0.423 1800 A N 1.003 123.851 122.820 0.047 0.000 1.940 1800 A HA -0.179 4.141 4.320 0.000 0.000 0.219 1800 A C 2.272 179.894 177.584 0.064 0.000 1.176 1800 A CA 1.602 53.672 52.037 0.054 0.000 0.631 1800 A CB -0.155 18.872 19.000 0.045 0.000 0.814 1800 A HN 0.470 nan 8.150 nan 0.000 0.446 1801 I N -0.040 120.560 120.570 0.050 0.000 2.252 1801 I HA -0.205 3.965 4.170 0.000 0.000 0.245 1801 I C 2.310 178.446 176.117 0.032 0.000 1.102 1801 I CA 1.787 63.114 61.300 0.044 0.000 1.385 1801 I CB -0.367 37.668 38.000 0.060 0.000 1.064 1801 I HN 0.327 nan 8.210 nan 0.000 0.414 1802 K N 0.942 121.359 120.400 0.029 0.000 2.009 1802 K HA -0.226 4.094 4.320 0.000 0.000 0.210 1802 K C 1.954 178.550 176.600 -0.006 0.000 1.049 1802 K CA 1.886 58.177 56.287 0.006 0.000 0.929 1802 K CB -0.132 32.376 32.500 0.014 0.000 0.714 1802 K HN 0.306 nan 8.250 nan 0.000 0.440 1803 N N 0.722 119.435 118.700 0.021 0.000 2.069 1803 N HA -0.200 4.540 4.740 0.000 0.000 0.191 1803 N C 1.656 177.170 175.510 0.006 0.000 1.031 1803 N CA 1.257 54.316 53.050 0.015 0.000 0.852 1803 N CB -0.752 37.761 38.487 0.044 0.000 1.018 1803 N HN 0.194 nan 8.380 nan 0.000 0.423 1804 F N 2.178 122.068 119.950 -0.101 0.000 2.134 1804 F HA -0.076 4.451 4.527 0.000 0.000 0.299 1804 F C 2.236 177.926 175.800 -0.183 0.000 1.097 1804 F CA 1.333 59.251 58.000 -0.136 0.000 1.264 1804 F CB -0.081 38.815 39.000 -0.173 0.000 1.001 1804 F HN -0.081 nan 8.300 nan 0.000 0.479 1805 R N -0.117 120.232 120.500 -0.252 0.000 2.120 1805 R HA -0.099 4.241 4.340 0.000 0.000 0.234 1805 R C 2.384 178.503 176.300 -0.301 0.000 1.123 1805 R CA 1.149 57.041 56.100 -0.347 0.000 0.975 1805 R CB -0.743 29.425 30.300 -0.219 0.000 0.866 1805 R HN 0.388 nan 8.270 nan 0.000 0.446 1806 A N 1.410 124.101 122.820 -0.216 0.000 1.898 1806 A HA -0.106 4.215 4.320 0.000 0.000 0.214 1806 A C 1.757 179.194 177.584 -0.244 0.000 1.183 1806 A CA 1.094 53.023 52.037 -0.179 0.000 0.622 1806 A CB -0.006 18.932 19.000 -0.103 0.000 0.824 1806 A HN 0.174 nan 8.150 nan 0.000 0.444 1807 K N -1.065 119.169 120.400 -0.277 0.000 2.323 1807 K HA 0.048 4.369 4.320 0.000 0.000 0.197 1807 K C 0.527 176.769 176.600 -0.597 0.000 1.043 1807 K CA 0.088 56.171 56.287 -0.340 0.000 0.997 1807 K CB -0.088 32.313 32.500 -0.165 0.000 0.807 1807 K HN 0.653 nan 8.250 nan 0.000 0.497 1808 H N 1.674 120.303 119.070 -0.736 0.000 2.972 1808 H HA -0.039 4.517 4.556 0.000 0.000 0.343 1808 H C -0.660 174.251 175.328 -0.696 0.000 1.054 1808 H CA 0.606 56.191 56.048 -0.772 0.000 1.412 1808 H CB 0.316 29.334 29.762 -1.240 0.000 1.385 1808 H HN 0.034 nan 8.280 nan 0.000 0.600 1809 H N 4.678 123.206 119.070 -0.904 0.000 2.646 1809 H HA 0.219 4.775 4.556 0.000 0.000 0.328 1809 H C -0.103 174.779 175.328 -0.743 0.000 0.998 1809 H CA -0.725 54.955 56.048 -0.613 0.000 1.225 1809 H CB 0.447 30.027 29.762 -0.302 0.000 1.457 1809 H HN 0.616 nan 8.280 nan 0.000 0.505 1810 C N 4.052 123.146 119.300 -0.342 0.000 2.676 1810 C HA 0.085 4.545 4.460 0.000 0.000 0.416 1810 C C 1.066 176.064 174.990 0.013 0.000 1.299 1810 C CA -0.205 58.781 59.018 -0.054 0.000 2.048 1810 C CB -0.821 26.997 27.740 0.131 0.000 2.713 1810 C HN 0.880 nan 8.230 nan 0.000 0.624 1811 N N -0.154 118.599 118.700 0.088 0.000 2.966 1811 N HA 0.346 5.086 4.740 0.000 0.000 0.314 1811 N C 0.619 176.182 175.510 0.088 0.000 1.397 1811 N CA -0.232 52.860 53.050 0.071 0.000 0.776 1811 N CB 0.126 38.655 38.487 0.070 0.000 1.576 1811 N HN 0.504 nan 8.380 nan 0.000 0.592 1812 S N -1.563 114.177 115.700 0.066 0.000 2.402 1812 S HA -0.266 4.204 4.470 0.000 0.000 0.233 1812 S C 1.795 176.444 174.600 0.082 0.000 1.030 1812 S CA 1.072 59.310 58.200 0.063 0.000 1.003 1812 S CB -1.115 62.113 63.200 0.047 0.000 0.813 1812 S HN 0.662 nan 8.310 nan 0.000 0.477 1813 C N 0.882 120.244 119.300 0.104 0.000 2.476 1813 C HA 0.036 4.496 4.460 0.000 0.000 0.278 1813 C C 3.027 178.113 174.990 0.160 0.000 1.274 1813 C CA 0.556 59.651 59.018 0.127 0.000 1.713 1813 C CB -1.753 26.076 27.740 0.148 0.000 2.039 1813 C HN 0.792 nan 8.230 nan 0.000 0.484 1814 C N 0.444 119.863 119.300 0.199 0.000 2.401 1814 C HA -0.126 4.334 4.460 0.000 0.000 0.276 1814 C C 2.804 177.892 174.990 0.164 0.000 1.233 1814 C CA 1.145 60.304 59.018 0.234 0.000 1.753 1814 C CB -1.583 26.361 27.740 0.339 0.000 2.029 1814 C HN 0.625 nan 8.230 nan 0.000 0.478 1815 R N 0.549 121.127 120.500 0.131 0.000 2.090 1815 R HA -0.076 4.264 4.340 0.000 0.000 0.228 1815 R C 2.302 178.651 176.300 0.080 0.000 1.110 1815 R CA 0.985 57.144 56.100 0.097 0.000 0.973 1815 R CB -0.240 30.106 30.300 0.077 0.000 0.869 1815 R HN 0.568 nan 8.270 nan 0.000 0.440 1816 K N 0.547 120.994 120.400 0.078 0.000 2.147 1816 K HA -0.100 4.220 4.320 0.000 0.000 0.205 1816 K C 1.672 178.307 176.600 0.058 0.000 1.049 1816 K CA 1.030 57.350 56.287 0.056 0.000 0.936 1816 K CB 0.025 32.553 32.500 0.047 0.000 0.722 1816 K HN 0.168 nan 8.250 nan 0.000 0.446 1817 L N 0.578 121.857 121.223 0.094 0.000 2.592 1817 L HA 0.042 4.382 4.340 0.000 0.000 0.227 1817 L C 0.077 177.018 176.870 0.118 0.000 1.127 1817 L CA 0.086 54.998 54.840 0.119 0.000 0.884 1817 L CB 0.125 42.310 42.059 0.210 0.000 1.065 1817 L HN 0.067 nan 8.230 nan 0.000 0.457 1818 K N -0.122 120.333 120.400 0.092 0.000 3.160 1818 K HA -0.178 4.142 4.320 0.000 0.000 0.280 1818 K C -0.097 176.546 176.600 0.072 0.000 1.154 1818 K CA 0.660 56.994 56.287 0.077 0.000 0.822 1818 K CB -2.447 30.093 32.500 0.066 0.000 1.239 1818 K HN 0.352 nan 8.250 nan 0.000 0.489 1819 L N 2.114 123.377 121.223 0.068 0.000 2.439 1819 L HA 0.234 4.574 4.340 0.000 0.000 0.269 1819 L C -1.065 175.856 176.870 0.085 0.000 1.179 1819 L CA -1.519 53.319 54.840 -0.004 0.000 0.828 1819 L CB -0.169 41.745 42.059 -0.242 0.000 1.106 1819 L HN -0.061 nan 8.230 nan 0.000 0.467 1820 P HA 0.183 nan 4.420 nan 0.000 0.285 1820 P C -1.173 176.281 177.300 0.257 0.000 1.269 1820 P CA -0.642 62.547 63.100 0.149 0.000 0.844 1820 P CB 1.068 32.828 31.700 0.101 0.000 1.094 1821 D N 0.043 120.547 120.400 0.172 0.000 2.443 1821 D HA 0.004 4.645 4.640 0.000 0.000 0.239 1821 D C 1.199 177.553 176.300 0.090 0.000 1.136 1821 D CA 0.101 54.176 54.000 0.126 0.000 0.879 1821 D CB 0.347 41.182 40.800 0.058 0.000 1.195 1821 D HN 0.204 nan 8.370 nan 0.000 0.443 1822 L N 2.789 124.002 121.223 -0.016 0.000 2.240 1822 L HA -0.021 4.319 4.340 0.000 0.000 0.211 1822 L C 2.042 178.869 176.870 -0.072 0.000 1.106 1822 L CA 0.708 55.506 54.840 -0.070 0.000 0.793 1822 L CB -0.183 41.701 42.059 -0.292 0.000 0.927 1822 L HN 0.433 nan 8.230 nan 0.000 0.446 1823 K N 0.380 120.735 120.400 -0.074 0.000 2.439 1823 K HA -0.071 4.249 4.320 0.000 0.000 0.197 1823 K C 0.933 177.513 176.600 -0.034 0.000 1.041 1823 K CA 0.093 56.342 56.287 -0.063 0.000 0.970 1823 K CB -0.040 32.423 32.500 -0.063 0.000 0.773 1823 K HN 0.366 nan 8.250 nan 0.000 0.479 1824 R N 0.867 121.359 120.500 -0.013 0.000 2.980 1824 R HA -0.016 4.324 4.340 0.000 0.000 0.285 1824 R C -0.027 176.255 176.300 -0.029 0.000 1.072 1824 R CA -0.298 55.798 56.100 -0.006 0.000 1.203 1824 R CB -0.001 30.307 30.300 0.014 0.000 1.163 1824 R HN -0.160 nan 8.270 nan 0.000 0.545 1825 N N -0.732 117.947 118.700 -0.036 0.000 2.518 1825 N HA 0.037 4.777 4.740 0.000 0.000 0.283 1825 N C -0.236 175.175 175.510 -0.164 0.000 1.119 1825 N CA -0.394 52.606 53.050 -0.084 0.000 0.983 1825 N CB 1.217 39.684 38.487 -0.032 0.000 1.139 1825 N HN 0.537 nan 8.380 nan 0.000 0.465 1826 D N 1.483 121.653 120.400 -0.384 0.000 2.117 1826 D HA -0.143 4.497 4.640 0.000 0.000 0.198 1826 D C 0.823 176.849 176.300 -0.455 0.000 0.982 1826 D CA 1.758 55.438 54.000 -0.534 0.000 0.828 1826 D CB -0.053 40.170 40.800 -0.961 0.000 0.967 1826 D HN 0.648 nan 8.370 nan 0.000 0.464 1827 Y N 0.560 120.873 120.300 0.022 0.000 2.441 1827 Y HA 0.202 4.752 4.550 0.000 0.000 0.288 1827 Y C 1.613 177.521 175.900 0.013 0.000 1.118 1827 Y CA 0.126 58.234 58.100 0.013 0.000 1.215 1827 Y CB -0.669 37.797 38.460 0.011 0.000 1.118 1827 Y HN -0.255 nan 8.280 nan 0.000 0.547 1828 T N 0.000 114.628 114.554 0.123 0.000 3.816 1828 T HA 0.000 4.350 4.350 0.000 0.000 0.228 1828 T CA 0.000 62.148 62.100 0.079 0.000 1.349 1828 T CB 0.000 68.912 68.868 0.074 0.000 0.612 1828 T HN 0.000 nan 8.240 nan 0.000 0.658