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_A DATA FIRST_RESID 1551 DATA SEQUENCE YYYSAVERNN LMRLSQSIPF VPVPPRGEPV TVYRLEESSP SILNNSMSSW DATA SEQUENCE SQLGLCAKIE FLSKXXMGGG LRRAVKVLCT WSEHDILKSG HLYIIKSFLP DATA SEQUENCE EVINTWSSIY KEDTVLHLCL REIQQQRAAQ KLTFAFNQMK PKSIPYSPRF DATA SEQUENCE LEVFLLYCHS AGQWFAVEEC MTGEFRKYNN NNGDEIIPTN TLEEIMLAFS DATA SEQUENCE HWTYEYTRGE LLVLDLQGVG ENLTDPSVIK AEEKRSCDMV FGPANLGEDA DATA SEQUENCE IKNFRAKHHC NSCCRKLKLP DLKRNDYT 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 1551 Y HA 0.000 nan 4.550 nan 0.000 0.201 1551 Y C 0.000 175.994 175.900 0.157 0.000 1.272 1551 Y CA 0.000 58.158 58.100 0.097 0.000 1.940 1551 Y CB 0.000 38.521 38.460 0.102 0.000 1.050 1552 Y N 3.799 123.693 120.300 -0.677 0.000 2.713 1552 Y HA 0.251 4.801 4.550 0.000 0.000 0.341 1552 Y C -0.819 175.020 175.900 -0.102 0.000 1.167 1552 Y CA 0.271 58.037 58.100 -0.557 0.000 1.503 1552 Y CB -0.307 37.638 38.460 -0.858 0.000 1.199 1552 Y HN 0.308 nan 8.280 nan 0.000 0.525 1553 Y N 6.975 126.990 120.300 -0.474 0.000 2.836 1553 Y HA 0.300 4.850 4.550 0.000 0.000 0.359 1553 Y C 0.204 175.822 175.900 -0.469 0.000 1.060 1553 Y CA -1.319 56.575 58.100 -0.343 0.000 1.161 1553 Y CB -0.517 37.833 38.460 -0.185 0.000 1.225 1553 Y HN 0.638 nan 8.280 nan 0.000 0.621 1554 S N 1.746 117.030 115.700 -0.692 0.000 2.572 1554 S HA 0.182 4.652 4.470 0.000 0.000 0.262 1554 S C 1.486 175.746 174.600 -0.565 0.000 1.375 1554 S CA 0.118 57.932 58.200 -0.644 0.000 0.996 1554 S CB 0.880 63.876 63.200 -0.340 0.000 0.892 1554 S HN 0.756 nan 8.310 nan 0.000 0.562 1555 A N 1.091 123.686 122.820 -0.375 0.000 1.970 1555 A HA 0.117 4.437 4.320 0.000 0.000 0.216 1555 A C 2.234 179.683 177.584 -0.226 0.000 1.170 1555 A CA 1.151 53.008 52.037 -0.300 0.000 0.645 1555 A CB -1.081 17.806 19.000 -0.189 0.000 0.816 1555 A HN 0.778 nan 8.150 nan 0.000 0.447 1556 V N 0.351 120.167 119.914 -0.163 0.000 2.295 1556 V HA -0.271 3.849 4.120 0.000 0.000 0.246 1556 V C 2.410 178.445 176.094 -0.097 0.000 1.049 1556 V CA 2.343 64.584 62.300 -0.097 0.000 1.024 1556 V CB -0.813 30.981 31.823 -0.049 0.000 0.648 1556 V HN 0.654 nan 8.190 nan 0.000 0.447 1557 E N -0.130 119.995 120.200 -0.124 0.000 2.051 1557 E HA -0.266 4.085 4.350 0.000 0.000 0.192 1557 E C 2.402 178.964 176.600 -0.063 0.000 0.991 1557 E CA 1.428 57.796 56.400 -0.052 0.000 0.799 1557 E CB -0.238 29.466 29.700 0.007 0.000 0.748 1557 E HN 0.458 nan 8.360 nan 0.000 0.449 1558 R N 1.132 121.433 120.500 -0.331 0.000 2.073 1558 R HA -0.136 4.204 4.340 0.000 0.000 0.234 1558 R C 1.826 178.070 176.300 -0.092 0.000 1.134 1558 R CA 1.874 57.806 56.100 -0.280 0.000 0.952 1558 R CB -0.129 29.813 30.300 -0.597 0.000 0.850 1558 R HN 0.149 nan 8.270 nan 0.000 0.433 1559 N N 0.186 118.817 118.700 -0.115 0.000 2.069 1559 N HA -0.149 4.591 4.740 0.000 0.000 0.191 1559 N C 1.441 176.935 175.510 -0.027 0.000 1.031 1559 N CA 1.388 54.400 53.050 -0.062 0.000 0.852 1559 N CB -0.126 38.321 38.487 -0.066 0.000 1.018 1559 N HN 0.271 nan 8.380 nan 0.000 0.423 1560 N N 0.759 119.446 118.700 -0.021 0.000 2.309 1560 N HA -0.064 4.676 4.740 0.000 0.000 0.182 1560 N C 1.642 177.160 175.510 0.014 0.000 1.018 1560 N CA 0.594 53.644 53.050 -0.001 0.000 0.876 1560 N CB -0.064 38.424 38.487 0.003 0.000 0.972 1560 N HN 0.293 nan 8.380 nan 0.000 0.434 1561 L N -0.099 121.144 121.223 0.033 0.000 2.023 1561 L HA -0.078 4.262 4.340 0.000 0.000 0.205 1561 L C 2.155 179.044 176.870 0.032 0.000 1.073 1561 L CA 0.819 55.688 54.840 0.049 0.000 0.745 1561 L CB -0.200 41.920 42.059 0.102 0.000 0.900 1561 L HN 0.068 nan 8.230 nan 0.000 0.435 1562 M N -0.422 119.196 119.600 0.030 0.000 2.213 1562 M HA -0.195 4.285 4.480 0.000 0.000 0.263 1562 M C 2.252 178.556 176.300 0.007 0.000 1.062 1562 M CA 1.497 56.808 55.300 0.018 0.000 1.105 1562 M CB -0.644 31.962 32.600 0.011 0.000 1.385 1562 M HN 0.049 nan 8.290 nan 0.000 0.417 1563 R N -0.142 120.361 120.500 0.003 0.000 2.105 1563 R HA -0.162 4.178 4.340 0.000 0.000 0.239 1563 R C 1.797 178.099 176.300 0.003 0.000 1.135 1563 R CA 1.414 57.515 56.100 0.001 0.000 0.967 1563 R CB -0.489 29.810 30.300 -0.000 0.000 0.861 1563 R HN 0.384 nan 8.270 nan 0.000 0.442 1564 L N 1.042 122.267 121.223 0.003 0.000 2.362 1564 L HA -0.087 4.253 4.340 0.000 0.000 0.219 1564 L C 2.304 179.173 176.870 -0.002 0.000 1.134 1564 L CA 1.209 56.049 54.840 -0.001 0.000 0.807 1564 L CB -0.193 41.866 42.059 -0.001 0.000 0.927 1564 L HN 0.333 nan 8.230 nan 0.000 0.447 1565 S N -1.285 114.415 115.700 0.001 0.000 2.527 1565 S HA -0.024 4.446 4.470 0.000 0.000 0.222 1565 S C 0.817 175.417 174.600 -0.000 0.000 0.985 1565 S CA -0.334 57.866 58.200 0.000 0.000 0.921 1565 S CB -0.129 63.073 63.200 0.004 0.000 0.772 1565 S HN 0.546 nan 8.310 nan 0.000 0.529 1566 Q N 0.370 120.171 119.800 0.001 0.000 2.385 1566 Q HA 0.578 4.918 4.340 0.000 0.000 0.262 1566 Q C -1.036 174.967 176.000 0.005 0.000 1.050 1566 Q CA -0.926 54.879 55.803 0.003 0.000 0.903 1566 Q CB 0.782 29.522 28.738 0.003 0.000 1.325 1566 Q HN 0.024 nan 8.270 nan 0.000 0.485 1567 S N 0.703 116.409 115.700 0.009 0.000 2.481 1567 S HA 0.265 4.736 4.470 0.000 0.000 0.282 1567 S C -0.044 174.570 174.600 0.023 0.000 1.243 1567 S CA -0.283 57.927 58.200 0.017 0.000 1.078 1567 S CB -0.322 62.891 63.200 0.021 0.000 0.916 1567 S HN 0.317 nan 8.310 nan 0.000 0.495 1568 I N 5.849 126.437 120.570 0.030 0.000 2.392 1568 I HA 0.305 4.476 4.170 0.000 0.000 0.295 1568 I C -1.653 174.506 176.117 0.071 0.000 0.985 1568 I CA -2.408 58.915 61.300 0.038 0.000 1.221 1568 I CB 1.272 39.290 38.000 0.030 0.000 1.366 1568 I HN 0.405 nan 8.210 nan 0.000 0.467 1569 P HA 0.042 nan 4.420 nan 0.000 0.265 1569 P C -1.126 176.273 177.300 0.164 0.000 1.193 1569 P CA 0.221 63.371 63.100 0.084 0.000 0.765 1569 P CB 0.551 32.276 31.700 0.041 0.000 0.823 1570 F N 3.666 123.610 119.950 -0.009 0.000 2.562 1570 F HA 0.390 4.917 4.527 0.000 0.000 0.319 1570 F C -1.417 174.377 175.800 -0.010 0.000 1.154 1570 F CA -1.177 56.817 58.000 -0.010 0.000 0.931 1570 F CB 1.679 40.672 39.000 -0.010 0.000 1.198 1570 F HN 0.053 nan 8.300 nan 0.000 0.444 1571 V N 8.126 127.578 119.914 -0.771 0.000 2.305 1571 V HA 0.354 4.474 4.120 0.000 0.000 0.275 1571 V C -2.120 173.459 176.094 -0.857 0.000 1.020 1571 V CA -1.389 60.502 62.300 -0.681 0.000 0.811 1571 V CB 1.279 32.924 31.823 -0.297 0.000 1.031 1571 V HN 0.621 nan 8.190 nan 0.000 0.439 1572 P HA 0.206 nan 4.420 nan 0.000 0.270 1572 P C -0.675 176.481 177.300 -0.240 0.000 1.242 1572 P CA 0.142 62.925 63.100 -0.527 0.000 0.768 1572 P CB 1.398 32.937 31.700 -0.267 0.000 0.820 1573 V N 6.731 126.558 119.914 -0.146 0.000 2.384 1573 V HA 0.276 4.396 4.120 0.000 0.000 0.287 1573 V C -1.816 174.252 176.094 -0.043 0.000 1.020 1573 V CA -1.688 60.560 62.300 -0.087 0.000 0.850 1573 V CB 1.160 32.939 31.823 -0.074 0.000 0.987 1573 V HN 0.519 nan 8.190 nan 0.000 0.436 1574 P HA 0.220 nan 4.420 nan 0.000 0.268 1574 P C -2.451 174.842 177.300 -0.011 0.000 1.208 1574 P CA -0.638 62.453 63.100 -0.014 0.000 0.777 1574 P CB -0.252 31.442 31.700 -0.010 0.000 0.875 1575 P HA 0.121 nan 4.420 nan 0.000 0.270 1575 P C -0.220 177.077 177.300 -0.006 0.000 1.221 1575 P CA 0.153 63.246 63.100 -0.013 0.000 0.788 1575 P CB 0.537 32.227 31.700 -0.017 0.000 0.904 1576 R N 0.805 121.300 120.500 -0.009 0.000 2.428 1576 R HA 0.541 4.881 4.340 0.000 0.000 0.294 1576 R C 0.834 177.134 176.300 -0.000 0.000 1.000 1576 R CA 0.453 56.554 56.100 0.001 0.000 0.960 1576 R CB 0.801 31.099 30.300 -0.004 0.000 1.076 1576 R HN 0.811 nan 8.270 nan 0.000 0.475 1577 G N 1.843 110.658 108.800 0.024 0.000 2.539 1577 G HA2 -0.231 3.729 3.960 0.000 0.000 0.256 1577 G HA3 -0.231 3.729 3.960 0.000 0.000 0.256 1577 G C -0.912 173.998 174.900 0.016 0.000 1.233 1577 G CA -0.380 44.720 45.100 0.001 0.000 0.936 1577 G HN 0.500 nan 8.290 nan 0.000 0.571 1578 E N 0.567 120.733 120.200 -0.056 0.000 2.366 1578 E HA 0.535 4.885 4.350 0.000 0.000 0.278 1578 E C -2.730 173.836 176.600 -0.057 0.000 0.923 1578 E CA -1.215 55.173 56.400 -0.021 0.000 0.761 1578 E CB 2.943 32.665 29.700 0.036 0.000 1.231 1578 E HN 0.450 nan 8.360 nan 0.000 0.443 1579 P HA 0.368 nan 4.420 nan 0.000 0.292 1579 P C -0.544 176.734 177.300 -0.037 0.000 1.283 1579 P CA -0.550 62.549 63.100 -0.002 0.000 0.835 1579 P CB 1.398 33.116 31.700 0.031 0.000 1.017 1580 V N -0.906 118.972 119.914 -0.061 0.000 3.159 1580 V HA 0.694 4.814 4.120 0.000 0.000 0.308 1580 V C -0.549 175.498 176.094 -0.078 0.000 1.190 1580 V CA -0.745 61.505 62.300 -0.083 0.000 1.037 1580 V CB 1.676 33.423 31.823 -0.128 0.000 1.060 1580 V HN 0.434 nan 8.190 nan 0.000 0.437 1581 T N 1.998 116.526 114.554 -0.043 0.000 2.795 1581 T HA 0.726 5.076 4.350 0.000 0.000 0.282 1581 T C -0.407 174.229 174.700 -0.107 0.000 0.980 1581 T CA -0.361 61.683 62.100 -0.093 0.000 1.012 1581 T CB 1.426 70.281 68.868 -0.023 0.000 0.936 1581 T HN 0.777 nan 8.240 nan 0.000 0.457 1582 V N 3.681 123.448 119.914 -0.245 0.000 2.555 1582 V HA 0.552 4.672 4.120 0.000 0.000 0.302 1582 V C -1.251 174.710 176.094 -0.221 0.000 1.038 1582 V CA -0.943 61.292 62.300 -0.108 0.000 0.887 1582 V CB 1.306 33.053 31.823 -0.126 0.000 0.991 1582 V HN 0.815 nan 8.190 nan 0.000 0.434 1583 Y N 2.576 123.076 120.300 0.333 0.000 2.485 1583 Y HA 0.727 5.277 4.550 0.000 0.000 0.345 1583 Y C 0.159 176.366 175.900 0.513 0.000 0.998 1583 Y CA -0.743 57.588 58.100 0.385 0.000 1.059 1583 Y CB 2.010 40.703 38.460 0.388 0.000 1.234 1583 Y HN 0.530 nan 8.280 nan 0.000 0.461 1584 R N 1.918 122.765 120.500 0.578 0.000 2.711 1584 R HA 0.639 4.979 4.340 0.000 0.000 0.284 1584 R C -1.849 174.494 176.300 0.070 0.000 0.968 1584 R CA -1.063 55.246 56.100 0.348 0.000 0.924 1584 R CB 1.270 31.746 30.300 0.293 0.000 1.162 1584 R HN 0.684 nan 8.270 nan 0.000 0.465 1585 L N 3.649 124.609 121.223 -0.437 0.000 2.268 1585 L HA 0.307 4.647 4.340 0.000 0.000 0.289 1585 L C -0.543 176.058 176.870 -0.448 0.000 1.064 1585 L CA 0.335 54.618 54.840 -0.928 0.000 0.824 1585 L CB 0.790 42.067 42.059 -1.304 0.000 1.202 1585 L HN 0.643 nan 8.230 nan 0.000 0.433 1586 E N 3.557 123.590 120.200 -0.278 0.000 2.345 1586 E HA 0.337 4.687 4.350 0.000 0.000 0.259 1586 E C -0.666 175.834 176.600 -0.166 0.000 1.117 1586 E CA -0.651 55.655 56.400 -0.157 0.000 0.913 1586 E CB 0.896 30.558 29.700 -0.063 0.000 1.057 1586 E HN 0.463 nan 8.360 nan 0.000 0.432 1587 E N 0.530 120.659 120.200 -0.118 0.000 2.234 1587 E HA 0.088 4.438 4.350 0.000 0.000 0.266 1587 E C 0.203 176.756 176.600 -0.078 0.000 0.877 1587 E CA -0.225 56.109 56.400 -0.111 0.000 0.758 1587 E CB 1.913 31.538 29.700 -0.125 0.000 1.170 1587 E HN 0.551 nan 8.360 nan 0.000 0.415 1588 S N 1.138 116.796 115.700 -0.069 0.000 2.423 1588 S HA -0.066 4.404 4.470 0.000 0.000 0.231 1588 S C 1.044 175.615 174.600 -0.049 0.000 1.014 1588 S CA 0.674 58.845 58.200 -0.048 0.000 0.965 1588 S CB 0.150 63.327 63.200 -0.038 0.000 0.785 1588 S HN 0.228 nan 8.310 nan 0.000 0.495 1589 S N 1.471 117.130 115.700 -0.069 0.000 2.293 1589 S HA 0.494 4.964 4.470 0.000 0.000 0.154 1589 S C -2.419 172.113 174.600 -0.113 0.000 1.602 1589 S CA -1.250 56.907 58.200 -0.071 0.000 1.260 1589 S CB 0.867 64.029 63.200 -0.062 0.000 1.270 1589 S HN 0.043 nan 8.310 nan 0.000 0.416 1590 P HA -0.162 nan 4.420 nan 0.000 0.216 1590 P C 1.731 178.962 177.300 -0.114 0.000 1.157 1590 P CA 1.600 64.637 63.100 -0.105 0.000 0.880 1590 P CB -0.013 31.660 31.700 -0.046 0.000 0.791 1591 S N -1.267 114.410 115.700 -0.040 0.000 2.507 1591 S HA -0.043 4.427 4.470 0.000 0.000 0.235 1591 S C 1.041 175.672 174.600 0.051 0.000 0.988 1591 S CA 0.707 58.934 58.200 0.045 0.000 0.944 1591 S CB -1.046 62.190 63.200 0.061 0.000 0.762 1591 S HN 0.134 nan 8.310 nan 0.000 0.526 1592 I N 1.029 121.505 120.570 -0.157 0.000 2.900 1592 I HA 0.273 4.443 4.170 0.000 0.000 0.331 1592 I C 0.653 176.465 176.117 -0.509 0.000 1.427 1592 I CA -0.426 60.739 61.300 -0.225 0.000 0.836 1592 I CB 0.807 38.795 38.000 -0.020 0.000 2.115 1592 I HN 0.092 nan 8.210 nan 0.000 0.578 1593 L N 2.828 123.440 121.223 -1.018 0.000 2.103 1593 L HA -0.267 4.073 4.340 0.000 0.000 0.215 1593 L C 2.159 178.773 176.870 -0.426 0.000 1.080 1593 L CA 2.749 57.146 54.840 -0.739 0.000 0.764 1593 L CB -0.591 40.947 42.059 -0.868 0.000 0.890 1593 L HN 0.704 nan 8.230 nan 0.000 0.435 1594 N N -2.523 115.953 118.700 -0.373 0.000 2.459 1594 N HA -0.139 4.601 4.740 0.000 0.000 0.181 1594 N C 0.940 176.457 175.510 0.012 0.000 1.046 1594 N CA 1.140 54.183 53.050 -0.013 0.000 0.904 1594 N CB -0.351 38.270 38.487 0.223 0.000 0.964 1594 N HN 0.448 nan 8.380 nan 0.000 0.444 1595 N N -0.251 118.427 118.700 -0.037 0.000 2.275 1595 N HA 0.076 4.817 4.740 0.000 0.000 0.236 1595 N C -1.043 174.444 175.510 -0.039 0.000 1.154 1595 N CA -0.366 52.681 53.050 -0.006 0.000 0.866 1595 N CB 1.021 39.521 38.487 0.020 0.000 1.093 1595 N HN 0.129 nan 8.380 nan 0.000 0.515 1596 S N 0.357 116.011 115.700 -0.077 0.000 2.608 1596 S HA 0.467 4.937 4.470 0.000 0.000 0.291 1596 S C -0.427 174.135 174.600 -0.063 0.000 1.146 1596 S CA -0.791 57.360 58.200 -0.082 0.000 1.043 1596 S CB 0.973 64.096 63.200 -0.129 0.000 1.037 1596 S HN 0.131 nan 8.310 nan 0.000 0.520 1597 M N 3.511 123.077 119.600 -0.056 0.000 2.209 1597 M HA 0.405 4.885 4.480 0.000 0.000 0.355 1597 M C -0.883 175.371 176.300 -0.077 0.000 1.171 1597 M CA -0.286 54.984 55.300 -0.050 0.000 1.069 1597 M CB 1.077 33.658 32.600 -0.032 0.000 1.622 1597 M HN 0.685 nan 8.290 nan 0.000 0.459 1598 S N 3.144 118.790 115.700 -0.090 0.000 2.499 1598 S HA 0.561 5.031 4.470 0.000 0.000 0.279 1598 S C -0.655 173.850 174.600 -0.159 0.000 1.219 1598 S CA -0.748 57.358 58.200 -0.157 0.000 1.062 1598 S CB 0.967 64.056 63.200 -0.184 0.000 0.978 1598 S HN 0.724 nan 8.310 nan 0.000 0.489 1599 S N 2.151 117.731 115.700 -0.200 0.000 2.536 1599 S HA 0.557 5.027 4.470 0.000 0.000 0.271 1599 S C -1.346 173.154 174.600 -0.166 0.000 1.134 1599 S CA -1.048 57.077 58.200 -0.124 0.000 0.897 1599 S CB 0.357 63.543 63.200 -0.024 0.000 1.094 1599 S HN 0.661 nan 8.310 nan 0.000 0.473 1600 W N 3.196 124.497 121.300 0.002 0.000 2.216 1600 W HA 0.419 5.080 4.660 0.000 0.000 0.326 1600 W C 1.296 177.844 176.519 0.048 0.000 1.319 1600 W CA 0.169 57.523 57.345 0.016 0.000 1.213 1600 W CB 0.874 30.320 29.460 -0.024 0.000 1.171 1600 W HN 0.882 nan 8.180 nan 0.000 0.557 1601 S N 2.786 118.701 115.700 0.359 0.000 2.584 1601 S HA 0.012 4.482 4.470 0.000 0.000 0.270 1601 S C 0.899 175.704 174.600 0.342 0.000 1.346 1601 S CA -0.331 58.042 58.200 0.288 0.000 1.018 1601 S CB 1.489 64.858 63.200 0.281 0.000 0.899 1601 S HN 0.605 nan 8.310 nan 0.000 0.542 1602 Q N 0.999 120.955 119.800 0.261 0.000 2.462 1602 Q HA 0.205 4.545 4.340 0.000 0.000 0.224 1602 Q C 0.551 176.742 176.000 0.317 0.000 0.911 1602 Q CA 0.081 56.029 55.803 0.241 0.000 0.925 1602 Q CB -0.961 27.864 28.738 0.145 0.000 1.063 1602 Q HN 0.649 nan 8.270 nan 0.000 0.572 1603 L N 3.142 124.504 121.223 0.233 0.000 2.385 1603 L HA 0.547 4.887 4.340 0.000 0.000 0.281 1603 L C -0.021 176.909 176.870 0.100 0.000 1.106 1603 L CA 0.016 54.957 54.840 0.170 0.000 0.856 1603 L CB 0.822 42.943 42.059 0.103 0.000 1.186 1603 L HN 0.228 nan 8.230 nan 0.000 0.453 1604 G N 6.487 115.280 108.800 -0.012 0.000 2.364 1604 G HA2 0.446 4.406 3.960 0.000 0.000 0.267 1604 G HA3 0.446 4.406 3.960 0.000 0.000 0.267 1604 G C -0.548 174.187 174.900 -0.275 0.000 1.233 1604 G CA -0.606 44.150 45.100 -0.574 0.000 0.885 1604 G HN 0.649 nan 8.290 nan 0.000 0.490 1605 L N 1.648 122.710 121.223 -0.269 0.000 2.334 1605 L HA 0.360 4.700 4.340 0.000 0.000 0.275 1605 L C 0.604 177.337 176.870 -0.229 0.000 1.036 1605 L CA -0.959 53.774 54.840 -0.179 0.000 0.807 1605 L CB 1.785 43.764 42.059 -0.132 0.000 1.231 1605 L HN 0.516 nan 8.230 nan 0.000 0.438 1606 C N 2.516 121.691 119.300 -0.207 0.000 2.534 1606 C HA 0.812 5.272 4.460 0.000 0.000 0.385 1606 C C 0.367 175.140 174.990 -0.362 0.000 1.264 1606 C CA -0.348 58.562 59.018 -0.181 0.000 2.342 1606 C CB 0.318 28.060 27.740 0.005 0.000 2.564 1606 C HN 0.896 nan 8.230 nan 0.000 0.603 1607 A N 4.082 126.751 122.820 -0.252 0.000 2.486 1607 A HA 0.698 5.018 4.320 0.000 0.000 0.300 1607 A C -1.369 176.162 177.584 -0.088 0.000 1.048 1607 A CA -0.563 51.286 52.037 -0.314 0.000 0.696 1607 A CB 1.235 20.019 19.000 -0.359 0.000 1.278 1607 A HN 0.785 nan 8.150 nan 0.000 0.405 1608 K N 1.753 122.174 120.400 0.034 0.000 2.265 1608 K HA 0.688 5.008 4.320 0.000 0.000 0.267 1608 K C -0.840 175.725 176.600 -0.058 0.000 0.994 1608 K CA -0.342 55.995 56.287 0.084 0.000 0.860 1608 K CB 0.425 33.088 32.500 0.272 0.000 1.099 1608 K HN 0.764 nan 8.250 nan 0.000 0.448 1609 I N -0.296 120.179 120.570 -0.159 0.000 2.689 1609 I HA 0.597 4.767 4.170 0.000 0.000 0.299 1609 I C -0.916 174.993 176.117 -0.347 0.000 1.059 1609 I CA -0.621 60.520 61.300 -0.265 0.000 1.055 1609 I CB 2.338 40.100 38.000 -0.396 0.000 1.243 1609 I HN 0.439 nan 8.210 nan 0.000 0.425 1610 E N 4.363 124.371 120.200 -0.320 0.000 2.234 1610 E HA 0.407 4.757 4.350 0.000 0.000 0.266 1610 E C -1.604 174.805 176.600 -0.318 0.000 0.877 1610 E CA -0.674 55.560 56.400 -0.276 0.000 0.758 1610 E CB 2.394 32.037 29.700 -0.095 0.000 1.170 1610 E HN 0.424 nan 8.360 nan 0.000 0.415 1611 F N 1.906 121.837 119.950 -0.032 0.000 2.443 1611 F HA 0.114 4.641 4.527 0.000 0.000 0.353 1611 F C 1.356 177.143 175.800 -0.022 0.000 1.101 1611 F CA 0.027 58.007 58.000 -0.035 0.000 1.226 1611 F CB 0.499 39.470 39.000 -0.048 0.000 1.140 1611 F HN 0.405 nan 8.300 nan 0.000 0.557 1612 L N 0.954 122.272 121.223 0.159 0.000 2.519 1612 L HA 0.259 4.599 4.340 0.000 0.000 0.194 1612 L C 0.366 177.280 176.870 0.073 0.000 1.072 1612 L CA 0.295 55.186 54.840 0.085 0.000 0.845 1612 L CB 0.171 42.257 42.059 0.046 0.000 1.138 1612 L HN 0.722 nan 8.230 nan 0.000 0.487 1613 S N -1.779 113.965 115.700 0.075 0.000 2.655 1613 S HA 0.520 4.990 4.470 0.000 0.000 0.266 1613 S C -1.103 173.515 174.600 0.030 0.000 1.149 1613 S CA -0.997 57.226 58.200 0.039 0.000 0.818 1613 S CB 2.417 65.629 63.200 0.020 0.000 1.130 1613 S HN 0.166 nan 8.310 nan 0.000 0.476 1618 G N 0.530 109.301 108.800 -0.048 0.000 2.701 1618 G HA2 0.773 4.733 3.960 0.000 0.000 0.300 1618 G HA3 0.773 4.733 3.960 0.000 0.000 0.300 1618 G C -0.562 174.319 174.900 -0.032 0.000 1.410 1618 G CA 0.011 45.093 45.100 -0.030 0.000 1.014 1618 G HN 0.896 nan 8.290 nan 0.000 0.509 1619 G N 0.378 109.168 108.800 -0.016 0.000 3.267 1619 G HA2 0.549 4.509 3.960 0.000 0.000 0.200 1619 G HA3 0.549 4.509 3.960 0.000 0.000 0.200 1619 G C 0.995 175.913 174.900 0.030 0.000 1.603 1619 G CA 0.795 45.896 45.100 0.001 0.000 0.753 1619 G HN 1.093 nan 8.290 nan 0.000 0.755 1620 G N -0.182 108.649 108.800 0.051 0.000 2.688 1620 G HA2 0.260 4.220 3.960 0.000 0.000 0.214 1620 G HA3 0.260 4.220 3.960 0.000 0.000 0.214 1620 G C 1.291 176.244 174.900 0.088 0.000 1.211 1620 G CA 0.621 45.765 45.100 0.073 0.000 0.853 1620 G HN 0.358 nan 8.290 nan 0.000 0.591 1621 L N -0.429 120.860 121.223 0.110 0.000 2.693 1621 L HA 0.550 4.891 4.340 0.000 0.000 0.235 1621 L C 0.887 177.831 176.870 0.124 0.000 1.127 1621 L CA 0.107 55.040 54.840 0.155 0.000 0.914 1621 L CB 0.295 42.502 42.059 0.247 0.000 1.193 1621 L HN -0.057 nan 8.230 nan 0.000 0.502 1622 R N -0.375 120.143 120.500 0.031 0.000 2.837 1622 R HA 0.655 4.995 4.340 0.000 0.000 0.271 1622 R C -0.685 175.602 176.300 -0.022 0.000 0.993 1622 R CA -0.633 55.436 56.100 -0.052 0.000 0.931 1622 R CB 1.803 31.990 30.300 -0.188 0.000 1.206 1622 R HN -0.028 nan 8.270 nan 0.000 0.474 1623 R N 0.637 121.127 120.500 -0.016 0.000 2.514 1623 R HA 0.724 5.064 4.340 0.000 0.000 0.301 1623 R C -1.258 175.045 176.300 0.005 0.000 0.962 1623 R CA -0.719 55.384 56.100 0.005 0.000 0.882 1623 R CB 2.142 32.461 30.300 0.032 0.000 1.143 1623 R HN 0.603 nan 8.270 nan 0.000 0.452 1624 A N 2.351 125.169 122.820 -0.003 0.000 2.414 1624 A HA 0.678 4.998 4.320 0.000 0.000 0.306 1624 A C -1.188 176.402 177.584 0.010 0.000 1.054 1624 A CA -0.603 51.436 52.037 0.003 0.000 0.724 1624 A CB 1.870 20.856 19.000 -0.024 0.000 1.267 1624 A HN 0.431 nan 8.150 nan 0.000 0.418 1625 V N 1.911 121.846 119.914 0.035 0.000 2.735 1625 V HA 0.454 4.574 4.120 0.000 0.000 0.310 1625 V C -0.129 176.010 176.094 0.075 0.000 1.061 1625 V CA -0.786 61.550 62.300 0.060 0.000 0.913 1625 V CB 2.148 34.031 31.823 0.101 0.000 1.005 1625 V HN 0.936 nan 8.190 nan 0.000 0.428 1626 K N 3.499 123.942 120.400 0.072 0.000 2.201 1626 K HA 0.738 5.058 4.320 0.000 0.000 0.278 1626 K C -0.874 175.768 176.600 0.069 0.000 1.027 1626 K CA -0.289 56.034 56.287 0.059 0.000 0.909 1626 K CB 1.586 34.106 32.500 0.033 0.000 1.062 1626 K HN 0.628 nan 8.250 nan 0.000 0.465 1627 V N 1.394 121.334 119.914 0.042 0.000 3.160 1627 V HA 0.641 4.761 4.120 0.000 0.000 0.310 1627 V C -1.499 174.605 176.094 0.017 0.000 1.181 1627 V CA -1.282 61.000 62.300 -0.030 0.000 1.047 1627 V CB 1.649 33.357 31.823 -0.190 0.000 1.068 1627 V HN 0.726 nan 8.190 nan 0.000 0.441 1628 L N 2.437 123.643 121.223 -0.027 0.000 2.329 1628 L HA 0.807 5.147 4.340 0.000 0.000 0.279 1628 L C -0.379 176.496 176.870 0.008 0.000 1.014 1628 L CA -0.174 54.684 54.840 0.029 0.000 0.814 1628 L CB 1.338 43.403 42.059 0.010 0.000 1.257 1628 L HN 1.123 nan 8.230 nan 0.000 0.424 1629 C N 3.922 123.276 119.300 0.089 0.000 2.239 1629 C HA 0.482 4.942 4.460 0.000 0.000 0.325 1629 C C 1.650 176.673 174.990 0.055 0.000 1.231 1629 C CA 0.253 59.278 59.018 0.011 0.000 1.652 1629 C CB -0.430 27.288 27.740 -0.036 0.000 2.284 1629 C HN 1.020 nan 8.230 nan 0.000 0.499 1630 T N 1.391 115.978 114.554 0.054 0.000 3.067 1630 T HA 0.190 4.541 4.350 0.000 0.000 0.257 1630 T C -0.033 174.795 174.700 0.214 0.000 1.105 1630 T CA 0.243 62.407 62.100 0.106 0.000 1.104 1630 T CB 0.138 69.055 68.868 0.081 0.000 0.925 1630 T HN 0.952 nan 8.240 nan 0.000 0.498 1631 W N 0.764 122.021 121.300 -0.072 0.000 3.189 1631 W HA 0.484 5.144 4.660 0.000 0.000 0.314 1631 W C -2.178 174.268 176.519 -0.122 0.000 1.204 1631 W CA -0.324 56.971 57.345 -0.082 0.000 1.171 1631 W CB 0.477 29.893 29.460 -0.074 0.000 1.394 1631 W HN 0.246 nan 8.180 nan 0.000 0.568 1632 S N 2.200 117.020 115.700 -1.467 0.000 2.547 1632 S HA 0.451 4.922 4.470 0.000 0.000 0.270 1632 S C -1.400 172.274 174.600 -1.543 0.000 1.150 1632 S CA -1.095 56.204 58.200 -1.503 0.000 0.850 1632 S CB 1.884 64.637 63.200 -0.744 0.000 1.118 1632 S HN 0.578 nan 8.310 nan 0.000 0.461 1633 E N 1.977 121.446 120.200 -1.219 0.000 2.415 1633 E HA 0.102 4.452 4.350 0.000 0.000 0.263 1633 E C -0.093 176.163 176.600 -0.573 0.000 0.995 1633 E CA -0.024 55.885 56.400 -0.818 0.000 0.915 1633 E CB -0.022 29.314 29.700 -0.607 0.000 0.951 1633 E HN 0.727 nan 8.360 nan 0.000 0.449 1634 H N 2.177 121.128 119.070 -0.198 0.000 2.781 1634 H HA -0.205 4.351 4.556 0.000 0.000 0.301 1634 H C -0.508 174.721 175.328 -0.165 0.000 1.124 1634 H CA 1.076 57.046 56.048 -0.130 0.000 1.154 1634 H CB -1.688 28.021 29.762 -0.088 0.000 1.355 1634 H HN 0.732 nan 8.280 nan 0.000 0.385 1635 D N -1.197 119.081 120.400 -0.204 0.000 2.689 1635 D HA -0.220 4.420 4.640 0.000 0.000 0.237 1635 D C 1.348 177.526 176.300 -0.202 0.000 1.148 1635 D CA 0.962 54.832 54.000 -0.217 0.000 0.656 1635 D CB -1.505 39.222 40.800 -0.122 0.000 1.050 1635 D HN 0.681 nan 8.370 nan 0.000 0.426 1636 I N -1.075 119.344 120.570 -0.251 0.000 2.361 1636 I HA -0.155 4.015 4.170 0.000 0.000 0.251 1636 I C 0.649 176.511 176.117 -0.426 0.000 1.133 1636 I CA 1.150 62.305 61.300 -0.241 0.000 1.413 1636 I CB 0.235 38.099 38.000 -0.227 0.000 1.073 1636 I HN 0.097 nan 8.210 nan 0.000 0.424 1637 L N 0.589 121.534 121.223 -0.464 0.000 2.341 1637 L HA 0.394 4.734 4.340 0.000 0.000 0.267 1637 L C -0.494 176.200 176.870 -0.293 0.000 1.009 1637 L CA -1.083 53.457 54.840 -0.500 0.000 0.819 1637 L CB 1.821 43.434 42.059 -0.742 0.000 1.323 1637 L HN -0.190 nan 8.230 nan 0.000 0.425 1638 K N 1.106 121.418 120.400 -0.146 0.000 2.297 1638 K HA 0.214 4.534 4.320 0.000 0.000 0.286 1638 K C 0.002 176.563 176.600 -0.065 0.000 1.053 1638 K CA -0.191 55.951 56.287 -0.242 0.000 0.940 1638 K CB 1.034 33.082 32.500 -0.754 0.000 1.019 1638 K HN 0.597 nan 8.250 nan 0.000 0.475 1639 S N 1.636 117.314 115.700 -0.036 0.000 2.576 1639 S HA 0.376 4.846 4.470 0.000 0.000 0.276 1639 S C 1.131 175.856 174.600 0.209 0.000 1.339 1639 S CA -0.094 58.149 58.200 0.071 0.000 1.039 1639 S CB 0.954 64.194 63.200 0.066 0.000 0.902 1639 S HN 0.947 nan 8.310 nan 0.000 0.516 1640 G N 1.188 110.103 108.800 0.191 0.000 2.148 1640 G HA2 -0.201 3.759 3.960 0.000 0.000 0.254 1640 G HA3 -0.201 3.759 3.960 0.000 0.000 0.254 1640 G C -0.179 174.829 174.900 0.180 0.000 0.981 1640 G CA 0.552 45.753 45.100 0.168 0.000 0.670 1640 G HN 1.013 nan 8.290 nan 0.000 0.528 1641 H N -1.003 118.109 119.070 0.070 0.000 2.573 1641 H HA 0.727 5.283 4.556 0.000 0.000 0.351 1641 H C 0.571 175.910 175.328 0.018 0.000 1.163 1641 H CA -0.684 55.372 56.048 0.013 0.000 1.205 1641 H CB 1.225 30.980 29.762 -0.011 0.000 1.605 1641 H HN 0.187 nan 8.280 nan 0.000 0.525 1642 L N 2.683 123.874 121.223 -0.053 0.000 2.334 1642 L HA 0.366 4.706 4.340 0.000 0.000 0.277 1642 L C -0.847 175.885 176.870 -0.230 0.000 1.075 1642 L CA -0.393 54.420 54.840 -0.045 0.000 0.804 1642 L CB 0.444 42.464 42.059 -0.064 0.000 1.174 1642 L HN 0.522 nan 8.230 nan 0.000 0.438 1643 Y N 2.289 122.595 120.300 0.009 0.000 2.576 1643 Y HA 0.543 5.094 4.550 0.000 0.000 0.346 1643 Y C -0.249 175.657 175.900 0.011 0.000 1.018 1643 Y CA -0.936 57.174 58.100 0.017 0.000 1.050 1643 Y CB 2.137 40.591 38.460 -0.011 0.000 1.280 1643 Y HN 0.202 nan 8.280 nan 0.000 0.474 1644 I N 3.626 124.312 120.570 0.194 0.000 2.406 1644 I HA 0.394 4.564 4.170 0.000 0.000 0.290 1644 I C -0.583 175.612 176.117 0.130 0.000 0.999 1644 I CA -0.779 60.592 61.300 0.118 0.000 1.124 1644 I CB 1.279 39.325 38.000 0.077 0.000 1.289 1644 I HN 0.487 nan 8.210 nan 0.000 0.441 1645 I N 6.229 126.850 120.570 0.085 0.000 2.377 1645 I HA 0.346 4.516 4.170 0.000 0.000 0.293 1645 I C -0.014 176.155 176.117 0.085 0.000 0.987 1645 I CA -0.662 60.682 61.300 0.073 0.000 1.185 1645 I CB 1.428 39.409 38.000 -0.032 0.000 1.341 1645 I HN 0.412 nan 8.210 nan 0.000 0.455 1646 K N 4.685 125.161 120.400 0.126 0.000 2.259 1646 K HA 0.683 5.003 4.320 0.000 0.000 0.252 1646 K C -0.857 175.821 176.600 0.131 0.000 0.936 1646 K CA -0.747 55.583 56.287 0.072 0.000 0.810 1646 K CB 2.278 34.758 32.500 -0.035 0.000 1.143 1646 K HN 0.677 nan 8.250 nan 0.000 0.427 1647 S N 1.189 116.921 115.700 0.054 0.000 2.541 1647 S HA 0.530 5.000 4.470 0.000 0.000 0.280 1647 S C -0.662 173.852 174.600 -0.144 0.000 1.112 1647 S CA -0.965 57.241 58.200 0.010 0.000 0.925 1647 S CB 0.447 63.801 63.200 0.257 0.000 1.067 1647 S HN 0.341 nan 8.310 nan 0.000 0.479 1648 F N 1.696 121.650 119.950 0.007 0.000 2.506 1648 F HA 0.335 4.863 4.527 0.000 0.000 0.351 1648 F C 0.832 176.639 175.800 0.010 0.000 1.136 1648 F CA -0.624 57.372 58.000 -0.007 0.000 1.298 1648 F CB 0.249 39.212 39.000 -0.062 0.000 1.145 1648 F HN 0.404 nan 8.300 nan 0.000 0.593 1649 L N 5.220 126.578 121.223 0.224 0.000 2.476 1649 L HA 0.128 4.469 4.340 0.000 0.000 0.255 1649 L C -0.934 176.017 176.870 0.135 0.000 1.218 1649 L CA -1.810 53.116 54.840 0.143 0.000 0.819 1649 L CB -0.195 41.939 42.059 0.124 0.000 1.119 1649 L HN 0.341 nan 8.230 nan 0.000 0.485 1650 P HA -0.216 nan 4.420 nan 0.000 0.214 1650 P C 1.194 178.548 177.300 0.091 0.000 1.162 1650 P CA 1.321 64.472 63.100 0.084 0.000 0.879 1650 P CB 0.205 31.944 31.700 0.065 0.000 0.786 1651 E N 0.875 121.130 120.200 0.093 0.000 2.086 1651 E HA -0.182 4.168 4.350 0.000 0.000 0.200 1651 E C 1.880 178.558 176.600 0.130 0.000 1.012 1651 E CA 2.025 58.484 56.400 0.099 0.000 0.812 1651 E CB -1.588 28.168 29.700 0.094 0.000 0.743 1651 E HN 0.014 nan 8.360 nan 0.000 0.453 1652 V N 0.841 120.842 119.914 0.145 0.000 2.332 1652 V HA -0.257 3.863 4.120 0.000 0.000 0.248 1652 V C 2.571 178.739 176.094 0.123 0.000 1.055 1652 V CA 2.111 64.505 62.300 0.157 0.000 1.038 1652 V CB -0.538 31.369 31.823 0.139 0.000 0.651 1652 V HN 0.347 nan 8.190 nan 0.000 0.450 1653 I N 0.093 120.707 120.570 0.074 0.000 2.315 1653 I HA -0.208 3.962 4.170 0.000 0.000 0.248 1653 I C 2.383 178.574 176.117 0.123 0.000 1.117 1653 I CA 1.465 62.798 61.300 0.054 0.000 1.404 1653 I CB -0.528 37.502 38.000 0.050 0.000 1.071 1653 I HN 0.368 nan 8.210 nan 0.000 0.419 1654 N N 0.310 119.079 118.700 0.116 0.000 2.453 1654 N HA -0.111 4.629 4.740 0.000 0.000 0.183 1654 N C 1.513 177.092 175.510 0.115 0.000 1.041 1654 N CA 1.243 54.354 53.050 0.101 0.000 0.900 1654 N CB 0.228 38.761 38.487 0.078 0.000 0.961 1654 N HN 0.312 nan 8.380 nan 0.000 0.443 1655 T N -1.319 113.342 114.554 0.178 0.000 3.035 1655 T HA -0.000 4.350 4.350 0.000 0.000 0.259 1655 T C 0.565 175.336 174.700 0.118 0.000 1.078 1655 T CA 0.488 62.678 62.100 0.149 0.000 1.132 1655 T CB -0.036 68.955 68.868 0.205 0.000 0.900 1655 T HN 0.339 nan 8.240 nan 0.000 0.480 1656 W N 1.551 122.843 121.300 -0.013 0.000 3.127 1656 W HA 0.278 4.938 4.660 0.000 0.000 0.344 1656 W C 2.263 178.795 176.519 0.021 0.000 1.151 1656 W CA -0.449 56.897 57.345 0.001 0.000 1.765 1656 W CB -0.410 29.065 29.460 0.026 0.000 1.085 1656 W HN 0.209 nan 8.180 nan 0.000 0.596 1657 S N -0.373 115.445 115.700 0.197 0.000 2.419 1657 S HA -0.234 4.236 4.470 0.000 0.000 0.235 1657 S C 1.908 176.550 174.600 0.070 0.000 1.019 1657 S CA 1.788 60.062 58.200 0.124 0.000 0.982 1657 S CB -0.858 62.392 63.200 0.084 0.000 0.789 1657 S HN 0.214 nan 8.310 nan 0.000 0.490 1658 S N 2.361 118.073 115.700 0.020 0.000 2.388 1658 S HA 0.115 4.585 4.470 0.000 0.000 0.223 1658 S C 1.883 176.426 174.600 -0.094 0.000 1.034 1658 S CA 0.551 58.727 58.200 -0.040 0.000 0.963 1658 S CB -0.643 62.515 63.200 -0.071 0.000 0.827 1658 S HN 0.423 nan 8.310 nan 0.000 0.481 1659 I N -0.052 120.434 120.570 -0.140 0.000 2.286 1659 I HA 0.021 4.191 4.170 0.000 0.000 0.248 1659 I C 0.119 175.975 176.117 -0.435 0.000 1.115 1659 I CA 0.961 62.071 61.300 -0.315 0.000 1.392 1659 I CB -1.501 36.260 38.000 -0.399 0.000 1.065 1659 I HN 0.257 nan 8.210 nan 0.000 0.418 1660 Y N 3.192 123.482 120.300 -0.018 0.000 2.447 1660 Y HA 0.229 4.779 4.550 0.000 0.000 0.325 1660 Y C 1.453 177.325 175.900 -0.046 0.000 0.976 1660 Y CA -1.404 56.646 58.100 -0.082 0.000 1.280 1660 Y CB 0.870 39.287 38.460 -0.073 0.000 1.104 1660 Y HN -0.008 nan 8.280 nan 0.000 0.486 1661 K N 1.040 121.480 120.400 0.068 0.000 1.980 1661 K HA -0.208 4.112 4.320 0.000 0.000 0.223 1661 K C 0.253 176.897 176.600 0.073 0.000 1.052 1661 K CA 1.454 57.769 56.287 0.047 0.000 0.974 1661 K CB -0.112 32.398 32.500 0.016 0.000 0.734 1661 K HN 0.530 nan 8.250 nan 0.000 0.447 1662 E N 0.569 120.818 120.200 0.082 0.000 2.221 1662 E HA 0.169 4.519 4.350 0.000 0.000 0.268 1662 E C -1.173 175.492 176.600 0.109 0.000 0.933 1662 E CA -0.325 56.123 56.400 0.079 0.000 0.809 1662 E CB 0.943 30.678 29.700 0.058 0.000 1.190 1662 E HN 0.296 nan 8.360 nan 0.000 0.406 1663 D N 2.808 123.247 120.400 0.065 0.000 2.705 1663 D HA -0.154 4.486 4.640 0.000 0.000 0.240 1663 D C 0.173 176.485 176.300 0.021 0.000 1.137 1663 D CA 1.093 55.094 54.000 0.001 0.000 0.677 1663 D CB -1.349 39.389 40.800 -0.104 0.000 1.049 1663 D HN 0.533 nan 8.370 nan 0.000 0.427 1664 T N -0.949 113.626 114.554 0.035 0.000 2.674 1664 T HA -0.115 4.235 4.350 0.000 0.000 0.265 1664 T C 2.284 176.902 174.700 -0.137 0.000 1.039 1664 T CA 1.277 63.387 62.100 0.016 0.000 1.150 1664 T CB 0.054 68.966 68.868 0.074 0.000 0.864 1664 T HN 0.224 nan 8.240 nan 0.000 0.427 1665 V N 1.975 121.830 119.914 -0.098 0.000 2.332 1665 V HA -0.141 3.979 4.120 0.000 0.000 0.248 1665 V C 2.455 178.428 176.094 -0.201 0.000 1.055 1665 V CA 1.502 63.740 62.300 -0.103 0.000 1.038 1665 V CB -0.885 30.945 31.823 0.011 0.000 0.651 1665 V HN 0.326 nan 8.190 nan 0.000 0.450 1666 L N 0.115 121.127 121.223 -0.352 0.000 2.012 1666 L HA -0.214 4.126 4.340 0.000 0.000 0.210 1666 L C 2.310 178.739 176.870 -0.735 0.000 1.073 1666 L CA 2.233 56.622 54.840 -0.751 0.000 0.748 1666 L CB -0.973 40.402 42.059 -1.139 0.000 0.891 1666 L HN 0.410 nan 8.230 nan 0.000 0.431 1667 H N -1.011 117.664 119.070 -0.658 0.000 2.389 1667 H HA -0.063 4.493 4.556 0.000 0.000 0.299 1667 H C 2.219 177.156 175.328 -0.652 0.000 1.081 1667 H CA 1.915 57.475 56.048 -0.814 0.000 1.345 1667 H CB -0.162 28.651 29.762 -1.581 0.000 1.393 1667 H HN 0.296 nan 8.280 nan 0.000 0.520 1668 L N -0.672 120.234 121.223 -0.529 0.000 2.012 1668 L HA -0.265 4.076 4.340 0.000 0.000 0.210 1668 L C 2.394 179.117 176.870 -0.246 0.000 1.073 1668 L CA 1.022 55.447 54.840 -0.692 0.000 0.748 1668 L CB -0.440 40.899 42.059 -1.199 0.000 0.891 1668 L HN 0.459 nan 8.230 nan 0.000 0.431 1669 C N -0.259 119.026 119.300 -0.025 0.000 2.432 1669 C HA -0.156 4.304 4.460 0.000 0.000 0.277 1669 C C 2.759 177.769 174.990 0.034 0.000 1.249 1669 C CA 0.497 59.606 59.018 0.151 0.000 1.725 1669 C CB -0.790 27.000 27.740 0.084 0.000 2.028 1669 C HN 0.418 nan 8.230 nan 0.000 0.477 1670 L N 0.344 121.456 121.223 -0.185 0.000 2.013 1670 L HA -0.193 4.147 4.340 0.000 0.000 0.212 1670 L C 2.913 179.860 176.870 0.128 0.000 1.073 1670 L CA 1.458 56.214 54.840 -0.140 0.000 0.753 1670 L CB -0.642 41.155 42.059 -0.436 0.000 0.890 1670 L HN 0.300 nan 8.230 nan 0.000 0.432 1671 R N -0.255 120.266 120.500 0.036 0.000 2.092 1671 R HA -0.154 4.186 4.340 0.000 0.000 0.231 1671 R C 2.137 178.532 176.300 0.159 0.000 1.119 1671 R CA 1.079 57.244 56.100 0.108 0.000 0.970 1671 R CB -0.510 29.816 30.300 0.044 0.000 0.864 1671 R HN 0.301 nan 8.270 nan 0.000 0.440 1672 E N 1.111 121.403 120.200 0.154 0.000 2.051 1672 E HA -0.087 4.263 4.350 0.000 0.000 0.192 1672 E C 1.976 178.693 176.600 0.196 0.000 0.991 1672 E CA 1.172 57.699 56.400 0.211 0.000 0.799 1672 E CB -0.255 29.636 29.700 0.317 0.000 0.748 1672 E HN 0.273 nan 8.360 nan 0.000 0.449 1673 I N 0.348 121.056 120.570 0.229 0.000 2.226 1673 I HA -0.300 3.870 4.170 0.000 0.000 0.245 1673 I C 2.451 178.666 176.117 0.164 0.000 1.100 1673 I CA 1.303 62.736 61.300 0.223 0.000 1.374 1673 I CB -0.373 37.853 38.000 0.377 0.000 1.057 1673 I HN 0.208 nan 8.210 nan 0.000 0.413 1674 Q N 0.214 120.148 119.800 0.223 0.000 2.167 1674 Q HA -0.276 4.064 4.340 0.000 0.000 0.202 1674 Q C 2.206 178.314 176.000 0.179 0.000 0.970 1674 Q CA 1.444 57.352 55.803 0.175 0.000 0.855 1674 Q CB -0.163 28.715 28.738 0.234 0.000 0.911 1674 Q HN 0.547 nan 8.270 nan 0.000 0.438 1675 Q N 0.974 120.896 119.800 0.203 0.000 2.050 1675 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 1675 Q C 2.082 178.065 176.000 -0.029 0.000 0.980 1675 Q CA 1.609 57.506 55.803 0.157 0.000 0.840 1675 Q CB 0.011 28.855 28.738 0.176 0.000 0.898 1675 Q HN 0.331 nan 8.270 nan 0.000 0.424 1676 Q N -0.222 119.570 119.800 -0.012 0.000 2.170 1676 Q HA -0.222 4.119 4.340 0.000 0.000 0.203 1676 Q C 2.049 177.970 176.000 -0.132 0.000 0.976 1676 Q CA 1.506 57.248 55.803 -0.102 0.000 0.858 1676 Q CB -0.013 28.742 28.738 0.029 0.000 0.907 1676 Q HN 0.152 nan 8.270 nan 0.000 0.433 1677 R N 0.167 120.632 120.500 -0.058 0.000 2.092 1677 R HA -0.054 4.286 4.340 0.000 0.000 0.231 1677 R C 1.864 178.128 176.300 -0.061 0.000 1.119 1677 R CA 1.634 57.696 56.100 -0.063 0.000 0.970 1677 R CB -0.799 29.452 30.300 -0.081 0.000 0.864 1677 R HN 0.333 nan 8.270 nan 0.000 0.440 1678 A N 0.394 123.182 122.820 -0.053 0.000 1.883 1678 A HA -0.078 4.242 4.320 0.000 0.000 0.217 1678 A C 2.411 179.917 177.584 -0.130 0.000 1.186 1678 A CA 1.965 53.967 52.037 -0.058 0.000 0.624 1678 A CB -1.244 17.689 19.000 -0.112 0.000 0.822 1678 A HN 0.482 nan 8.150 nan 0.000 0.444 1679 A N -1.025 121.614 122.820 -0.302 0.000 1.908 1679 A HA -0.274 4.046 4.320 0.000 0.000 0.218 1679 A C 2.203 179.670 177.584 -0.195 0.000 1.181 1679 A CA 1.964 53.733 52.037 -0.447 0.000 0.627 1679 A CB -0.684 17.564 19.000 -1.254 0.000 0.818 1679 A HN 0.668 nan 8.150 nan 0.000 0.445 1680 Q N -0.397 119.318 119.800 -0.141 0.000 2.096 1680 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 1680 Q C 2.002 178.111 176.000 0.182 0.000 0.982 1680 Q CA 2.039 57.920 55.803 0.131 0.000 0.850 1680 Q CB -0.128 28.666 28.738 0.092 0.000 0.901 1680 Q HN 0.706 nan 8.270 nan 0.000 0.422 1681 K N -0.106 120.361 120.400 0.113 0.000 2.147 1681 K HA -0.122 4.198 4.320 0.000 0.000 0.205 1681 K C 2.039 178.809 176.600 0.283 0.000 1.049 1681 K CA 0.949 57.327 56.287 0.152 0.000 0.936 1681 K CB -0.001 32.549 32.500 0.084 0.000 0.722 1681 K HN 0.229 nan 8.250 nan 0.000 0.446 1682 L N 0.545 121.947 121.223 0.297 0.000 2.072 1682 L HA -0.148 4.192 4.340 0.000 0.000 0.205 1682 L C 2.599 179.796 176.870 0.544 0.000 1.079 1682 L CA 1.442 56.561 54.840 0.464 0.000 0.752 1682 L CB -0.760 41.569 42.059 0.450 0.000 0.906 1682 L HN 0.344 nan 8.230 nan 0.000 0.436 1683 T N -2.579 112.234 114.554 0.433 0.000 2.788 1683 T HA -0.252 4.098 4.350 0.000 0.000 0.268 1683 T C 1.724 176.535 174.700 0.185 0.000 1.044 1683 T CA 1.049 63.249 62.100 0.168 0.000 1.139 1683 T CB -0.728 68.140 68.868 0.000 0.000 0.867 1683 T HN 0.182 nan 8.240 nan 0.000 0.454 1684 F N 2.717 122.735 119.950 0.114 0.000 2.102 1684 F HA 0.105 4.632 4.527 0.000 0.000 0.298 1684 F C 2.698 178.538 175.800 0.066 0.000 1.105 1684 F CA 1.017 59.060 58.000 0.072 0.000 1.239 1684 F CB -0.817 38.226 39.000 0.072 0.000 0.991 1684 F HN 0.248 nan 8.300 nan 0.000 0.474 1685 A N -0.092 122.950 122.820 0.371 0.000 1.902 1685 A HA -0.228 4.092 4.320 0.000 0.000 0.217 1685 A C 2.143 179.726 177.584 -0.001 0.000 1.181 1685 A CA 1.613 53.801 52.037 0.251 0.000 0.623 1685 A CB -1.629 17.558 19.000 0.311 0.000 0.818 1685 A HN 0.525 nan 8.150 nan 0.000 0.443 1686 F N 1.724 121.457 119.950 -0.362 0.000 2.065 1686 F HA -0.242 4.286 4.527 0.000 0.000 0.298 1686 F C 1.984 177.473 175.800 -0.519 0.000 1.112 1686 F CA 2.239 59.691 58.000 -0.913 0.000 1.212 1686 F CB -0.284 38.155 39.000 -0.935 0.000 0.975 1686 F HN 0.230 nan 8.300 nan 0.000 0.476 1687 N N 0.121 118.627 118.700 -0.324 0.000 2.381 1687 N HA -0.143 4.597 4.740 0.000 0.000 0.182 1687 N C 1.693 176.965 175.510 -0.396 0.000 1.025 1687 N CA 0.952 53.766 53.050 -0.393 0.000 0.888 1687 N CB -0.333 37.977 38.487 -0.294 0.000 0.965 1687 N HN 0.500 nan 8.380 nan 0.000 0.438 1688 Q N 0.045 119.637 119.800 -0.348 0.000 2.137 1688 Q HA 0.112 4.452 4.340 0.000 0.000 0.198 1688 Q C 1.923 177.813 176.000 -0.183 0.000 0.960 1688 Q CA 0.811 56.469 55.803 -0.242 0.000 0.847 1688 Q CB -0.013 28.644 28.738 -0.135 0.000 0.915 1688 Q HN 0.526 nan 8.270 nan 0.000 0.448 1689 M N 0.997 120.475 119.600 -0.203 0.000 2.534 1689 M HA 0.120 4.600 4.480 0.000 0.000 0.263 1689 M C 0.816 176.977 176.300 -0.232 0.000 1.152 1689 M CA 0.190 55.412 55.300 -0.130 0.000 1.145 1689 M CB -0.341 32.280 32.600 0.035 0.000 1.333 1689 M HN -0.048 nan 8.290 nan 0.000 0.477 1690 K N 2.617 122.717 120.400 -0.501 0.000 2.469 1690 K HA 0.201 4.521 4.320 0.000 0.000 0.274 1690 K C -2.595 173.822 176.600 -0.304 0.000 0.983 1690 K CA -1.065 54.888 56.287 -0.557 0.000 0.974 1690 K CB -0.608 31.295 32.500 -0.996 0.000 0.913 1690 K HN -0.102 nan 8.250 nan 0.000 0.493 1691 P HA -0.068 nan 4.420 nan 0.000 0.270 1691 P C 0.107 177.325 177.300 -0.137 0.000 1.223 1691 P CA -0.420 62.603 63.100 -0.127 0.000 0.785 1691 P CB 0.515 32.167 31.700 -0.078 0.000 0.923 1692 K N 0.287 120.625 120.400 -0.104 0.000 2.362 1692 K HA -0.083 4.237 4.320 0.000 0.000 0.200 1692 K C 1.358 177.903 176.600 -0.091 0.000 1.046 1692 K CA 1.659 57.885 56.287 -0.102 0.000 0.952 1692 K CB -1.024 31.428 32.500 -0.080 0.000 0.753 1692 K HN 0.476 nan 8.250 nan 0.000 0.466 1693 S N 0.920 116.576 115.700 -0.073 0.000 2.515 1693 S HA 0.021 4.491 4.470 0.000 0.000 0.231 1693 S C 1.102 175.670 174.600 -0.055 0.000 0.987 1693 S CA -0.073 58.094 58.200 -0.054 0.000 0.936 1693 S CB -0.480 62.700 63.200 -0.032 0.000 0.766 1693 S HN 0.266 nan 8.310 nan 0.000 0.528 1694 I N 3.788 124.312 120.570 -0.076 0.000 2.291 1694 I HA 0.239 4.409 4.170 0.000 0.000 0.290 1694 I C -1.241 174.818 176.117 -0.097 0.000 1.050 1694 I CA -2.297 58.969 61.300 -0.058 0.000 1.245 1694 I CB 1.496 39.452 38.000 -0.074 0.000 1.405 1694 I HN 0.116 nan 8.210 nan 0.000 0.478 1695 P HA -0.158 nan 4.420 nan 0.000 0.205 1695 P C 0.498 177.643 177.300 -0.258 0.000 1.203 1695 P CA 1.153 64.096 63.100 -0.263 0.000 0.926 1695 P CB -0.034 31.392 31.700 -0.455 0.000 0.767 1696 Y N 0.311 120.572 120.300 -0.064 0.000 2.648 1696 Y HA 0.063 4.613 4.550 0.000 0.000 0.353 1696 Y C 1.072 176.924 175.900 -0.081 0.000 1.271 1696 Y CA 0.710 58.764 58.100 -0.077 0.000 1.483 1696 Y CB -0.405 38.005 38.460 -0.083 0.000 1.359 1696 Y HN 0.014 nan 8.280 nan 0.000 0.669 1697 S N 1.971 117.717 115.700 0.077 0.000 2.673 1697 S HA 0.319 4.789 4.470 0.000 0.000 0.256 1697 S C -2.832 171.705 174.600 -0.105 0.000 1.141 1697 S CA -1.245 56.946 58.200 -0.016 0.000 1.109 1697 S CB 1.450 64.609 63.200 -0.068 0.000 1.101 1697 S HN 0.264 nan 8.310 nan 0.000 0.471 1698 P HA 0.265 nan 4.420 nan 0.000 0.268 1698 P C -0.298 176.782 177.300 -0.366 0.000 1.208 1698 P CA -0.207 62.630 63.100 -0.438 0.000 0.777 1698 P CB 0.488 31.703 31.700 -0.809 0.000 0.875 1699 R N 1.845 122.095 120.500 -0.416 0.000 2.561 1699 R HA 0.416 4.756 4.340 0.000 0.000 0.266 1699 R C -1.499 174.589 176.300 -0.354 0.000 1.091 1699 R CA -0.636 55.320 56.100 -0.240 0.000 0.927 1699 R CB 1.041 31.268 30.300 -0.123 0.000 1.240 1699 R HN 0.299 nan 8.270 nan 0.000 0.449 1700 F N 3.411 123.327 119.950 -0.056 0.000 2.421 1700 F HA 0.430 4.957 4.527 0.000 0.000 0.337 1700 F C 0.679 176.488 175.800 0.014 0.000 1.105 1700 F CA -0.606 57.384 58.000 -0.018 0.000 1.049 1700 F CB 1.225 40.224 39.000 -0.002 0.000 1.139 1700 F HN 0.194 nan 8.300 nan 0.000 0.479 1701 L N 1.783 123.117 121.223 0.185 0.000 2.467 1701 L HA 0.135 4.475 4.340 0.000 0.000 0.270 1701 L C 0.382 177.346 176.870 0.157 0.000 1.205 1701 L CA -0.170 54.761 54.840 0.153 0.000 0.828 1701 L CB 0.449 42.600 42.059 0.153 0.000 1.101 1701 L HN 0.632 nan 8.230 nan 0.000 0.479 1702 E N 1.286 121.559 120.200 0.121 0.000 2.301 1702 E HA 0.409 4.759 4.350 0.000 0.000 0.275 1702 E C -1.409 175.210 176.600 0.031 0.000 1.030 1702 E CA -0.646 55.758 56.400 0.006 0.000 0.852 1702 E CB 1.423 31.074 29.700 -0.081 0.000 1.060 1702 E HN 0.294 nan 8.360 nan 0.000 0.401 1703 V N 4.584 124.457 119.914 -0.068 0.000 2.628 1703 V HA 0.446 4.566 4.120 0.000 0.000 0.306 1703 V C -0.699 175.351 176.094 -0.074 0.000 1.045 1703 V CA -0.712 61.635 62.300 0.078 0.000 0.905 1703 V CB 1.007 32.915 31.823 0.143 0.000 0.997 1703 V HN 0.579 nan 8.190 nan 0.000 0.436 1704 F N 2.995 123.073 119.950 0.213 0.000 2.507 1704 F HA 0.671 5.198 4.527 0.000 0.000 0.327 1704 F C -0.134 175.862 175.800 0.327 0.000 1.068 1704 F CA -0.963 57.189 58.000 0.254 0.000 0.965 1704 F CB 1.663 40.764 39.000 0.167 0.000 1.192 1704 F HN 0.311 nan 8.300 nan 0.000 0.476 1705 L N 3.360 124.958 121.223 0.625 0.000 2.326 1705 L HA 0.627 4.967 4.340 0.000 0.000 0.278 1705 L C -1.247 175.975 176.870 0.588 0.000 1.092 1705 L CA -0.350 54.824 54.840 0.557 0.000 0.810 1705 L CB 0.929 43.258 42.059 0.450 0.000 1.153 1705 L HN 0.637 nan 8.230 nan 0.000 0.439 1706 L N 5.073 126.636 121.223 0.567 0.000 2.408 1706 L HA 0.486 4.826 4.340 0.000 0.000 0.268 1706 L C -1.921 175.200 176.870 0.419 0.000 0.986 1706 L CA -0.745 54.356 54.840 0.435 0.000 0.820 1706 L CB 1.753 43.976 42.059 0.273 0.000 1.303 1706 L HN 0.714 nan 8.230 nan 0.000 0.411 1707 Y N 5.012 125.323 120.300 0.018 0.000 2.341 1707 Y HA 0.522 5.072 4.550 0.000 0.000 0.338 1707 Y C -0.927 174.901 175.900 -0.120 0.000 0.965 1707 Y CA -0.861 57.001 58.100 -0.397 0.000 1.108 1707 Y CB 1.574 39.495 38.460 -0.898 0.000 1.180 1707 Y HN 0.706 nan 8.280 nan 0.000 0.458 1708 C N 7.206 125.989 119.300 -0.862 0.000 2.340 1708 C HA 0.314 4.774 4.460 0.000 0.000 0.323 1708 C C 1.042 175.616 174.990 -0.694 0.000 1.260 1708 C CA -0.329 58.383 59.018 -0.511 0.000 1.464 1708 C CB -0.501 27.130 27.740 -0.183 0.000 2.156 1708 C HN 1.131 nan 8.230 nan 0.000 0.476 1709 H N 2.189 120.968 119.070 -0.486 0.000 2.403 1709 H HA -0.010 4.546 4.556 0.000 0.000 0.298 1709 H C 2.081 177.337 175.328 -0.119 0.000 1.059 1709 H CA 2.525 58.433 56.048 -0.234 0.000 1.363 1709 H CB 0.490 30.241 29.762 -0.018 0.000 1.410 1709 H HN 0.771 nan 8.280 nan 0.000 0.528 1710 S N 0.234 115.915 115.700 -0.032 0.000 2.378 1710 S HA -0.313 4.157 4.470 0.000 0.000 0.229 1710 S C 2.368 176.925 174.600 -0.072 0.000 1.052 1710 S CA 1.492 59.672 58.200 -0.033 0.000 1.084 1710 S CB -0.838 62.368 63.200 0.010 0.000 0.950 1710 S HN 0.589 nan 8.310 nan 0.000 0.440 1711 A N 0.682 123.466 122.820 -0.059 0.000 2.072 1711 A HA 0.493 4.813 4.320 0.000 0.000 0.216 1711 A C 1.727 179.282 177.584 -0.047 0.000 1.156 1711 A CA 0.758 52.794 52.037 -0.001 0.000 0.701 1711 A CB -1.052 18.044 19.000 0.159 0.000 0.816 1711 A HN 1.406 nan 8.150 nan 0.000 0.458 1712 G N -1.138 107.558 108.800 -0.173 0.000 2.314 1712 G HA2 -0.088 3.872 3.960 0.000 0.000 0.292 1712 G HA3 -0.088 3.872 3.960 0.000 0.000 0.292 1712 G C -0.164 174.702 174.900 -0.058 0.000 1.059 1712 G CA 0.849 45.851 45.100 -0.163 0.000 0.982 1712 G HN 0.895 nan 8.290 nan 0.000 0.505 1713 Q N -1.932 117.766 119.800 -0.170 0.000 2.630 1713 Q HA 0.681 5.021 4.340 0.000 0.000 0.295 1713 Q C -1.382 174.406 176.000 -0.353 0.000 0.944 1713 Q CA -0.924 54.782 55.803 -0.161 0.000 0.766 1713 Q CB 0.775 29.362 28.738 -0.253 0.000 1.471 1713 Q HN 0.295 nan 8.270 nan 0.000 0.416 1714 W N 1.494 122.598 121.300 -0.328 0.000 2.512 1714 W HA 0.747 5.407 4.660 0.000 0.000 0.335 1714 W C -0.567 175.583 176.519 -0.614 0.000 1.088 1714 W CA -0.057 57.178 57.345 -0.184 0.000 1.236 1714 W CB 0.897 30.336 29.460 -0.035 0.000 1.307 1714 W HN 0.417 nan 8.180 nan 0.000 0.567 1715 F N 0.647 120.798 119.950 0.335 0.000 2.692 1715 F HA 0.778 5.305 4.527 0.000 0.000 0.320 1715 F C 0.008 175.936 175.800 0.214 0.000 1.123 1715 F CA -1.918 56.201 58.000 0.198 0.000 0.961 1715 F CB 0.577 39.644 39.000 0.110 0.000 1.383 1715 F HN 0.306 nan 8.300 nan 0.000 0.483 1716 A N 0.712 123.745 122.820 0.355 0.000 2.350 1716 A HA 0.822 5.142 4.320 0.000 0.000 0.324 1716 A C -1.614 176.129 177.584 0.264 0.000 1.118 1716 A CA -0.856 51.352 52.037 0.285 0.000 0.783 1716 A CB 1.690 20.801 19.000 0.186 0.000 1.236 1716 A HN 0.756 nan 8.150 nan 0.000 0.457 1717 V N 2.131 122.222 119.914 0.296 0.000 2.789 1717 V HA 0.824 4.944 4.120 0.000 0.000 0.311 1717 V C -0.946 175.382 176.094 0.390 0.000 1.073 1717 V CA -0.273 62.192 62.300 0.274 0.000 0.921 1717 V CB 1.869 33.790 31.823 0.164 0.000 1.009 1717 V HN 1.170 nan 8.190 nan 0.000 0.426 1718 E N 3.522 123.963 120.200 0.402 0.000 2.430 1718 E HA 0.483 4.834 4.350 0.000 0.000 0.279 1718 E C -1.336 175.480 176.600 0.359 0.000 1.003 1718 E CA -1.012 55.647 56.400 0.431 0.000 0.801 1718 E CB 1.833 31.703 29.700 0.283 0.000 1.313 1718 E HN 0.627 nan 8.360 nan 0.000 0.459 1719 E N 0.312 120.603 120.200 0.152 0.000 2.413 1719 E HA 0.086 4.436 4.350 0.000 0.000 0.263 1719 E C -0.508 176.039 176.600 -0.088 0.000 1.015 1719 E CA -0.172 56.078 56.400 -0.251 0.000 0.916 1719 E CB 1.102 30.683 29.700 -0.199 0.000 0.947 1719 E HN 0.419 nan 8.360 nan 0.000 0.440 1720 C N 4.967 124.177 119.300 -0.151 0.000 2.415 1720 C HA 0.319 4.779 4.460 0.000 0.000 0.369 1720 C C 0.182 175.156 174.990 -0.027 0.000 1.279 1720 C CA -0.450 58.543 59.018 -0.042 0.000 1.886 1720 C CB -0.960 26.755 27.740 -0.043 0.000 2.468 1720 C HN 0.627 nan 8.230 nan 0.000 0.553 1721 M N 4.331 123.952 119.600 0.036 0.000 2.342 1721 M HA 0.304 4.784 4.480 0.000 0.000 0.332 1721 M C 0.374 176.698 176.300 0.040 0.000 1.166 1721 M CA 0.258 55.584 55.300 0.042 0.000 1.086 1721 M CB 1.571 34.224 32.600 0.088 0.000 1.541 1721 M HN 0.729 nan 8.290 nan 0.000 0.462 1722 T N 1.188 115.754 114.554 0.020 0.000 2.823 1722 T HA 0.786 5.136 4.350 0.000 0.000 0.279 1722 T C -0.283 174.432 174.700 0.024 0.000 0.998 1722 T CA 0.304 62.413 62.100 0.016 0.000 0.994 1722 T CB 0.940 69.803 68.868 -0.009 0.000 0.960 1722 T HN 0.986 nan 8.240 nan 0.000 0.448 1723 G N 2.974 111.794 108.800 0.034 0.000 2.347 1723 G HA2 0.058 4.018 3.960 0.000 0.000 0.341 1723 G HA3 0.058 4.018 3.960 0.000 0.000 0.341 1723 G C -1.197 173.734 174.900 0.053 0.000 1.287 1723 G CA -0.898 44.219 45.100 0.030 0.000 0.984 1723 G HN 0.697 nan 8.290 nan 0.000 0.526 1724 E N -0.043 120.178 120.200 0.036 0.000 2.166 1724 E HA 0.331 4.681 4.350 0.000 0.000 0.279 1724 E C -0.756 175.881 176.600 0.062 0.000 1.095 1724 E CA -0.376 56.052 56.400 0.047 0.000 0.888 1724 E CB 0.663 30.371 29.700 0.013 0.000 1.041 1724 E HN 0.345 nan 8.360 nan 0.000 0.414 1725 F N 4.337 124.259 119.950 -0.046 0.000 2.438 1725 F HA 0.227 4.754 4.527 0.000 0.000 0.356 1725 F C 0.165 175.901 175.800 -0.106 0.000 1.099 1725 F CA 0.072 58.037 58.000 -0.059 0.000 1.185 1725 F CB 0.451 39.428 39.000 -0.038 0.000 1.115 1725 F HN 0.318 nan 8.300 nan 0.000 0.526 1726 R N 4.149 124.419 120.500 -0.384 0.000 2.771 1726 R HA 0.337 4.677 4.340 0.000 0.000 0.274 1726 R C -1.412 174.504 176.300 -0.640 0.000 0.987 1726 R CA -1.241 54.632 56.100 -0.379 0.000 0.908 1726 R CB 2.099 32.151 30.300 -0.414 0.000 1.213 1726 R HN 0.538 nan 8.270 nan 0.000 0.468 1727 K N 1.766 121.928 120.400 -0.395 0.000 2.234 1727 K HA 0.197 4.517 4.320 0.000 0.000 0.277 1727 K C -0.201 176.179 176.600 -0.367 0.000 1.038 1727 K CA -0.140 55.971 56.287 -0.294 0.000 0.888 1727 K CB 0.652 33.126 32.500 -0.044 0.000 1.091 1727 K HN 0.502 nan 8.250 nan 0.000 0.467 1728 Y N 2.021 122.310 120.300 -0.019 0.000 2.365 1728 Y HA -0.015 4.535 4.550 0.000 0.000 0.293 1728 Y C 0.515 176.450 175.900 0.058 0.000 1.119 1728 Y CA 0.071 58.175 58.100 0.006 0.000 1.203 1728 Y CB 0.135 38.588 38.460 -0.012 0.000 1.026 1728 Y HN 0.673 nan 8.280 nan 0.000 0.549 1729 N N -0.840 117.979 118.700 0.198 0.000 3.020 1729 N HA 0.214 4.954 4.740 0.000 0.000 0.248 1729 N C -1.509 174.081 175.510 0.133 0.000 1.480 1729 N CA -0.915 52.240 53.050 0.176 0.000 0.874 1729 N CB 0.957 39.579 38.487 0.225 0.000 1.433 1729 N HN 0.012 nan 8.380 nan 0.000 0.530 1730 N N -1.107 117.667 118.700 0.123 0.000 3.229 1730 N HA 0.335 5.076 4.740 0.000 0.000 0.315 1730 N C -0.679 174.884 175.510 0.088 0.000 1.520 1730 N CA -0.534 52.577 53.050 0.101 0.000 0.769 1730 N CB 0.224 38.767 38.487 0.092 0.000 1.766 1730 N HN 0.470 nan 8.380 nan 0.000 0.618 1731 N N -0.328 118.421 118.700 0.081 0.000 2.520 1731 N HA -0.098 4.642 4.740 0.000 0.000 0.185 1731 N C 0.348 175.903 175.510 0.075 0.000 1.068 1731 N CA 0.697 53.789 53.050 0.070 0.000 0.911 1731 N CB -0.524 38.010 38.487 0.078 0.000 0.961 1731 N HN 0.574 nan 8.380 nan 0.000 0.446 1732 N N -0.298 118.455 118.700 0.088 0.000 2.205 1732 N HA 0.080 4.820 4.740 0.000 0.000 0.201 1732 N C 0.842 176.427 175.510 0.125 0.000 1.128 1732 N CA 0.534 53.639 53.050 0.091 0.000 0.867 1732 N CB 0.348 38.880 38.487 0.076 0.000 0.996 1732 N HN 0.199 nan 8.380 nan 0.000 0.503 1733 G N -0.172 108.731 108.800 0.172 0.000 2.176 1733 G HA2 -0.216 3.744 3.960 0.000 0.000 0.232 1733 G HA3 -0.216 3.744 3.960 0.000 0.000 0.232 1733 G C -0.587 174.449 174.900 0.226 0.000 0.986 1733 G CA 0.045 45.317 45.100 0.288 0.000 0.643 1733 G HN 0.394 nan 8.290 nan 0.000 0.522 1734 D N 1.479 121.969 120.400 0.151 0.000 2.399 1734 D HA 0.463 5.103 4.640 0.000 0.000 0.241 1734 D C 0.645 177.033 176.300 0.147 0.000 1.133 1734 D CA 0.648 54.718 54.000 0.116 0.000 0.890 1734 D CB 0.845 41.695 40.800 0.082 0.000 1.201 1734 D HN 0.632 nan 8.370 nan 0.000 0.432 1735 E N 0.343 120.617 120.200 0.125 0.000 2.343 1735 E HA 0.433 4.783 4.350 0.000 0.000 0.270 1735 E C -0.001 176.656 176.600 0.095 0.000 0.895 1735 E CA -0.869 55.620 56.400 0.147 0.000 0.767 1735 E CB 2.152 31.963 29.700 0.185 0.000 1.248 1735 E HN 0.424 nan 8.360 nan 0.000 0.440 1736 I N -1.635 118.996 120.570 0.103 0.000 3.021 1736 I HA 0.383 4.553 4.170 0.000 0.000 0.303 1736 I C -0.124 176.029 176.117 0.060 0.000 1.044 1736 I CA -0.676 60.663 61.300 0.065 0.000 1.266 1736 I CB 0.552 38.591 38.000 0.064 0.000 1.447 1736 I HN 0.422 nan 8.210 nan 0.000 0.593 1737 I N 4.050 124.638 120.570 0.030 0.000 2.301 1737 I HA 0.263 4.433 4.170 0.000 0.000 0.292 1737 I C -1.944 174.194 176.117 0.034 0.000 1.046 1737 I CA -1.904 59.403 61.300 0.011 0.000 1.282 1737 I CB 0.801 38.788 38.000 -0.020 0.000 1.409 1737 I HN 0.465 nan 8.210 nan 0.000 0.484 1738 P HA -0.060 nan 4.420 nan 0.000 0.256 1738 P C 0.651 177.974 177.300 0.039 0.000 1.173 1738 P CA 0.244 63.380 63.100 0.061 0.000 0.768 1738 P CB 0.426 32.170 31.700 0.073 0.000 0.758 1739 T N -0.124 114.450 114.554 0.033 0.000 3.069 1739 T HA 0.103 4.454 4.350 0.000 0.000 0.252 1739 T C 0.478 175.189 174.700 0.019 0.000 1.053 1739 T CA -0.171 61.942 62.100 0.022 0.000 0.964 1739 T CB -0.392 68.486 68.868 0.016 0.000 1.005 1739 T HN 0.555 nan 8.240 nan 0.000 0.532 1740 N N -1.324 117.385 118.700 0.016 0.000 3.020 1740 N HA 0.285 5.026 4.740 0.000 0.000 0.248 1740 N C 0.392 175.903 175.510 0.003 0.000 1.480 1740 N CA -0.519 52.536 53.050 0.009 0.000 0.874 1740 N CB 0.630 39.109 38.487 -0.013 0.000 1.433 1740 N HN -0.204 nan 8.380 nan 0.000 0.530 1741 T N 0.137 114.707 114.554 0.027 0.000 2.720 1741 T HA -0.124 4.226 4.350 0.000 0.000 0.268 1741 T C 1.546 176.223 174.700 -0.038 0.000 1.037 1741 T CA 1.568 63.706 62.100 0.063 0.000 1.144 1741 T CB -0.331 68.658 68.868 0.203 0.000 0.864 1741 T HN 0.446 nan 8.240 nan 0.000 0.444 1742 L N 1.549 122.594 121.223 -0.296 0.000 2.012 1742 L HA -0.094 4.246 4.340 0.000 0.000 0.210 1742 L C 2.260 178.926 176.870 -0.339 0.000 1.073 1742 L CA 1.841 56.330 54.840 -0.586 0.000 0.748 1742 L CB -0.709 40.813 42.059 -0.895 0.000 0.891 1742 L HN 0.289 nan 8.230 nan 0.000 0.431 1743 E N -0.687 119.392 120.200 -0.201 0.000 2.110 1743 E HA -0.239 4.111 4.350 0.000 0.000 0.193 1743 E C 2.033 178.600 176.600 -0.055 0.000 0.988 1743 E CA 1.371 57.704 56.400 -0.112 0.000 0.804 1743 E CB -0.117 29.617 29.700 0.056 0.000 0.745 1743 E HN 0.638 nan 8.360 nan 0.000 0.458 1744 E N 0.791 120.986 120.200 -0.009 0.000 2.031 1744 E HA -0.178 4.172 4.350 0.000 0.000 0.193 1744 E C 2.173 178.811 176.600 0.062 0.000 0.994 1744 E CA 0.903 57.338 56.400 0.058 0.000 0.800 1744 E CB -0.096 29.648 29.700 0.073 0.000 0.752 1744 E HN 0.232 nan 8.360 nan 0.000 0.447 1745 I N 0.773 121.360 120.570 0.028 0.000 2.194 1745 I HA -0.325 3.845 4.170 0.000 0.000 0.246 1745 I C 2.418 178.523 176.117 -0.020 0.000 1.093 1745 I CA 0.834 62.169 61.300 0.057 0.000 1.355 1745 I CB -0.251 37.788 38.000 0.066 0.000 1.046 1745 I HN 0.241 nan 8.210 nan 0.000 0.413 1746 M N 0.079 119.579 119.600 -0.167 0.000 2.086 1746 M HA -0.179 4.301 4.480 0.000 0.000 0.261 1746 M C 2.463 178.765 176.300 0.004 0.000 1.067 1746 M CA 1.859 57.014 55.300 -0.243 0.000 1.116 1746 M CB -1.088 31.125 32.600 -0.645 0.000 1.348 1746 M HN 0.261 nan 8.290 nan 0.000 0.407 1747 L N -0.268 121.001 121.223 0.075 0.000 2.083 1747 L HA -0.165 4.175 4.340 0.000 0.000 0.209 1747 L C 2.699 179.746 176.870 0.295 0.000 1.083 1747 L CA 1.152 56.128 54.840 0.228 0.000 0.752 1747 L CB -0.977 41.238 42.059 0.261 0.000 0.899 1747 L HN 0.273 nan 8.230 nan 0.000 0.433 1748 A N -0.313 122.665 122.820 0.264 0.000 1.969 1748 A HA -0.240 4.080 4.320 0.000 0.000 0.218 1748 A C 2.136 179.877 177.584 0.260 0.000 1.169 1748 A CA 1.109 53.335 52.037 0.316 0.000 0.635 1748 A CB -0.700 18.475 19.000 0.291 0.000 0.810 1748 A HN 0.400 nan 8.150 nan 0.000 0.445 1749 F N 1.443 121.355 119.950 -0.062 0.000 2.095 1749 F HA -0.166 4.361 4.527 0.000 0.000 0.298 1749 F C 2.473 178.284 175.800 0.017 0.000 1.104 1749 F CA 1.870 59.702 58.000 -0.280 0.000 1.232 1749 F CB -0.489 38.194 39.000 -0.529 0.000 0.987 1749 F HN 0.193 nan 8.300 nan 0.000 0.475 1750 S N -1.221 114.434 115.700 -0.076 0.000 2.399 1750 S HA -0.246 4.224 4.470 0.000 0.000 0.231 1750 S C 2.000 176.556 174.600 -0.074 0.000 1.022 1750 S CA 1.282 59.358 58.200 -0.206 0.000 0.983 1750 S CB -0.772 62.328 63.200 -0.168 0.000 0.803 1750 S HN 0.676 nan 8.310 nan 0.000 0.480 1751 H N -1.441 117.619 119.070 -0.018 0.000 2.326 1751 H HA -0.157 4.399 4.556 0.000 0.000 0.301 1751 H C 2.165 177.570 175.328 0.129 0.000 1.081 1751 H CA 1.425 57.499 56.048 0.043 0.000 1.334 1751 H CB -0.189 29.543 29.762 -0.051 0.000 1.385 1751 H HN 0.559 nan 8.280 nan 0.000 0.504 1752 W N 2.263 123.532 121.300 -0.052 0.000 2.338 1752 W HA -0.255 4.405 4.660 0.000 0.000 0.304 1752 W C 2.715 179.192 176.519 -0.069 0.000 1.212 1752 W CA 2.961 60.266 57.345 -0.066 0.000 1.264 1752 W CB -0.546 28.949 29.460 0.058 0.000 1.142 1752 W HN 0.291 nan 8.180 nan 0.000 0.512 1753 T N -2.167 112.347 114.554 -0.067 0.000 2.720 1753 T HA -0.377 3.973 4.350 0.000 0.000 0.268 1753 T C 1.658 176.261 174.700 -0.161 0.000 1.037 1753 T CA 1.623 63.589 62.100 -0.223 0.000 1.144 1753 T CB -1.340 67.354 68.868 -0.290 0.000 0.864 1753 T HN 0.374 nan 8.240 nan 0.000 0.444 1754 Y N 2.626 122.824 120.300 -0.170 0.000 2.114 1754 Y HA -0.099 4.451 4.550 0.000 0.000 0.284 1754 Y C 2.603 178.424 175.900 -0.132 0.000 1.143 1754 Y CA 1.914 59.955 58.100 -0.098 0.000 1.135 1754 Y CB -0.318 38.163 38.460 0.034 0.000 0.980 1754 Y HN 0.149 nan 8.280 nan 0.000 0.499 1755 E N -0.861 119.290 120.200 -0.081 0.000 2.051 1755 E HA -0.272 4.078 4.350 0.000 0.000 0.192 1755 E C 2.112 178.512 176.600 -0.334 0.000 0.991 1755 E CA 1.570 57.844 56.400 -0.210 0.000 0.799 1755 E CB -1.148 28.453 29.700 -0.165 0.000 0.748 1755 E HN 0.643 nan 8.360 nan 0.000 0.449 1756 Y N 2.255 122.163 120.300 -0.652 0.000 2.207 1756 Y HA -0.184 4.366 4.550 0.000 0.000 0.287 1756 Y C 2.105 177.735 175.900 -0.450 0.000 1.156 1756 Y CA 2.022 59.682 58.100 -0.733 0.000 1.182 1756 Y CB -0.211 37.365 38.460 -1.474 0.000 0.979 1756 Y HN 0.044 nan 8.280 nan 0.000 0.521 1757 T N -2.066 112.242 114.554 -0.410 0.000 3.278 1757 T HA 0.211 4.561 4.350 0.000 0.000 0.251 1757 T C 0.469 174.962 174.700 -0.346 0.000 1.039 1757 T CA -0.111 61.776 62.100 -0.356 0.000 0.935 1757 T CB -0.559 68.189 68.868 -0.200 0.000 1.034 1757 T HN 0.391 nan 8.240 nan 0.000 0.575 1758 R N 0.396 120.667 120.500 -0.382 0.000 3.516 1758 R HA -0.185 4.155 4.340 0.000 0.000 0.271 1758 R C 1.269 177.314 176.300 -0.424 0.000 1.098 1758 R CA 0.408 56.303 56.100 -0.342 0.000 0.732 1758 R CB -2.293 27.856 30.300 -0.253 0.000 1.152 1758 R HN 0.923 nan 8.270 nan 0.000 0.455 1759 G N -0.285 108.088 108.800 -0.711 0.000 2.168 1759 G HA2 -0.393 3.567 3.960 0.000 0.000 0.263 1759 G HA3 -0.393 3.567 3.960 0.000 0.000 0.263 1759 G C 0.474 175.073 174.900 -0.502 0.000 0.977 1759 G CA 0.789 45.219 45.100 -1.117 0.000 0.659 1759 G HN 0.602 nan 8.290 nan 0.000 0.533 1760 E N -0.898 119.117 120.200 -0.309 0.000 2.170 1760 E HA 0.349 4.699 4.350 0.000 0.000 0.191 1760 E C 1.017 177.601 176.600 -0.027 0.000 0.981 1760 E CA 0.408 56.736 56.400 -0.120 0.000 0.830 1760 E CB 0.062 29.700 29.700 -0.103 0.000 0.775 1760 E HN 0.576 nan 8.360 nan 0.000 0.470 1761 L N 0.841 122.036 121.223 -0.046 0.000 2.371 1761 L HA 0.502 4.842 4.340 0.000 0.000 0.262 1761 L C -1.360 175.537 176.870 0.044 0.000 1.006 1761 L CA -1.243 53.605 54.840 0.013 0.000 0.818 1761 L CB 2.178 44.225 42.059 -0.020 0.000 1.354 1761 L HN 0.008 nan 8.230 nan 0.000 0.415 1762 L N 2.039 123.267 121.223 0.009 0.000 2.464 1762 L HA 0.615 4.955 4.340 0.000 0.000 0.266 1762 L C -1.281 175.494 176.870 -0.159 0.000 0.965 1762 L CA -0.322 54.481 54.840 -0.061 0.000 0.833 1762 L CB 2.222 44.233 42.059 -0.080 0.000 1.296 1762 L HN 0.237 nan 8.230 nan 0.000 0.405 1763 V N 6.326 126.116 119.914 -0.205 0.000 2.350 1763 V HA 0.506 4.626 4.120 0.000 0.000 0.276 1763 V C 0.228 176.240 176.094 -0.137 0.000 1.028 1763 V CA -0.297 61.916 62.300 -0.144 0.000 0.860 1763 V CB 1.007 32.800 31.823 -0.050 0.000 0.990 1763 V HN 0.675 nan 8.190 nan 0.000 0.453 1764 L N 2.631 123.796 121.223 -0.096 0.000 2.267 1764 L HA 0.681 5.021 4.340 0.000 0.000 0.264 1764 L C 0.312 177.217 176.870 0.058 0.000 1.021 1764 L CA -0.842 53.955 54.840 -0.071 0.000 0.861 1764 L CB 1.222 43.210 42.059 -0.120 0.000 1.443 1764 L HN 0.512 nan 8.230 nan 0.000 0.475 1765 D N 1.039 121.491 120.400 0.088 0.000 2.775 1765 D HA -0.145 4.495 4.640 0.000 0.000 0.235 1765 D C -0.711 175.701 176.300 0.187 0.000 1.120 1765 D CA 0.637 54.717 54.000 0.133 0.000 0.708 1765 D CB -0.806 40.072 40.800 0.130 0.000 1.084 1765 D HN 0.190 nan 8.370 nan 0.000 0.434 1766 L N 0.750 122.098 121.223 0.208 0.000 2.418 1766 L HA 0.183 4.523 4.340 0.000 0.000 0.274 1766 L C 1.009 178.022 176.870 0.239 0.000 1.135 1766 L CA 0.516 55.506 54.840 0.251 0.000 0.870 1766 L CB 0.481 42.688 42.059 0.246 0.000 1.154 1766 L HN 0.185 nan 8.230 nan 0.000 0.462 1767 Q N 2.985 122.860 119.800 0.125 0.000 2.426 1767 Q HA 0.813 5.153 4.340 0.000 0.000 0.278 1767 Q C -0.636 175.121 176.000 -0.406 0.000 1.007 1767 Q CA -0.717 55.009 55.803 -0.128 0.000 0.850 1767 Q CB 2.747 31.463 28.738 -0.036 0.000 1.427 1767 Q HN 0.652 nan 8.270 nan 0.000 0.391 1768 G N 0.202 108.454 108.800 -0.913 0.000 2.513 1768 G HA2 0.350 4.310 3.960 0.000 0.000 0.182 1768 G HA3 0.350 4.310 3.960 0.000 0.000 0.182 1768 G C -1.763 172.722 174.900 -0.691 0.000 1.190 1768 G CA -0.006 44.511 45.100 -0.971 0.000 0.987 1768 G HN 0.704 nan 8.290 nan 0.000 0.479 1769 V N 1.463 121.208 119.914 -0.281 0.000 2.525 1769 V HA 0.695 4.815 4.120 0.000 0.000 0.299 1769 V C 1.160 177.206 176.094 -0.080 0.000 1.034 1769 V CA 0.956 63.178 62.300 -0.130 0.000 0.863 1769 V CB 0.374 32.174 31.823 -0.038 0.000 0.999 1769 V HN 2.626 nan 8.190 nan 0.000 0.423 1770 G N 4.841 113.615 108.800 -0.043 0.000 2.583 1770 G HA2 -0.274 3.686 3.960 0.000 0.000 0.292 1770 G HA3 -0.274 3.686 3.960 0.000 0.000 0.292 1770 G C 0.640 175.450 174.900 -0.151 0.000 1.203 1770 G CA 0.688 45.739 45.100 -0.080 0.000 0.987 1770 G HN 1.013 nan 8.290 nan 0.000 0.554 1771 E N 0.891 120.992 120.200 -0.165 0.000 2.479 1771 E HA 0.120 4.470 4.350 0.000 0.000 0.193 1771 E C 0.121 176.569 176.600 -0.254 0.000 1.049 1771 E CA -0.106 56.156 56.400 -0.231 0.000 0.870 1771 E CB -0.045 29.569 29.700 -0.144 0.000 0.944 1771 E HN 0.407 nan 8.360 nan 0.000 0.492 1772 N N 2.002 120.584 118.700 -0.197 0.000 2.426 1772 N HA 0.280 5.021 4.740 0.000 0.000 0.257 1772 N C -0.562 174.794 175.510 -0.256 0.000 1.002 1772 N CA -0.060 52.870 53.050 -0.200 0.000 0.942 1772 N CB 1.639 40.067 38.487 -0.100 0.000 1.112 1772 N HN 0.115 nan 8.380 nan 0.000 0.499 1773 L N 0.522 121.495 121.223 -0.417 0.000 2.304 1773 L HA 0.691 5.031 4.340 0.000 0.000 0.268 1773 L C 0.691 177.457 176.870 -0.174 0.000 1.010 1773 L CA -0.624 53.939 54.840 -0.461 0.000 0.813 1773 L CB 2.000 43.458 42.059 -1.001 0.000 1.315 1773 L HN 0.353 nan 8.230 nan 0.000 0.445 1774 T N -1.794 112.814 114.554 0.090 0.000 2.749 1774 T HA 0.258 4.608 4.350 0.000 0.000 0.310 1774 T C -1.774 173.143 174.700 0.361 0.000 1.496 1774 T CA -0.455 61.841 62.100 0.327 0.000 1.006 1774 T CB 1.023 70.056 68.868 0.276 0.000 1.457 1774 T HN 0.711 nan 8.240 nan 0.000 0.497 1775 D N 1.050 121.636 120.400 0.309 0.000 2.699 1775 D HA -0.090 4.550 4.640 0.000 0.000 0.239 1775 D C -2.361 174.083 176.300 0.239 0.000 1.136 1775 D CA 0.646 54.791 54.000 0.242 0.000 0.668 1775 D CB -0.721 40.219 40.800 0.233 0.000 1.060 1775 D HN 0.445 nan 8.370 nan 0.000 0.429 1776 P HA 0.314 nan 4.420 nan 0.000 0.279 1776 P C -0.479 176.869 177.300 0.079 0.000 1.276 1776 P CA -0.449 62.756 63.100 0.175 0.000 0.801 1776 P CB 1.120 32.866 31.700 0.076 0.000 1.127 1777 S N -0.290 115.440 115.700 0.051 0.000 2.596 1777 S HA 0.347 4.817 4.470 0.000 0.000 0.318 1777 S C -0.394 174.176 174.600 -0.050 0.000 1.097 1777 S CA -0.545 57.675 58.200 0.034 0.000 1.080 1777 S CB 0.572 63.809 63.200 0.061 0.000 0.991 1777 S HN 0.147 nan 8.310 nan 0.000 0.471 1778 V N 5.709 125.555 119.914 -0.113 0.000 2.333 1778 V HA 0.423 4.543 4.120 0.000 0.000 0.274 1778 V C -0.242 175.779 176.094 -0.122 0.000 1.028 1778 V CA -0.443 61.678 62.300 -0.299 0.000 0.851 1778 V CB 0.567 31.912 31.823 -0.796 0.000 1.000 1778 V HN 0.752 nan 8.190 nan 0.000 0.456 1779 I N 5.112 125.650 120.570 -0.054 0.000 2.336 1779 I HA 0.365 4.535 4.170 0.000 0.000 0.292 1779 I C 0.531 176.721 176.117 0.122 0.000 0.991 1779 I CA -0.531 60.811 61.300 0.070 0.000 1.227 1779 I CB 1.212 39.233 38.000 0.036 0.000 1.366 1779 I HN 0.420 nan 8.210 nan 0.000 0.466 1780 K N 5.751 126.277 120.400 0.209 0.000 2.171 1780 K HA 0.260 4.580 4.320 0.000 0.000 0.274 1780 K C 0.980 177.654 176.600 0.124 0.000 1.110 1780 K CA -0.166 56.236 56.287 0.192 0.000 0.952 1780 K CB 0.937 33.547 32.500 0.183 0.000 1.309 1780 K HN 0.807 nan 8.250 nan 0.000 0.414 1781 A N 3.336 126.228 122.820 0.121 0.000 2.186 1781 A HA -0.183 4.137 4.320 0.000 0.000 0.219 1781 A C 1.395 179.047 177.584 0.112 0.000 1.159 1781 A CA 1.354 53.474 52.037 0.138 0.000 0.680 1781 A CB -0.120 19.033 19.000 0.256 0.000 0.787 1781 A HN 0.728 nan 8.150 nan 0.000 0.467 1782 E N -0.724 119.524 120.200 0.080 0.000 2.481 1782 E HA 0.068 4.418 4.350 0.000 0.000 0.198 1782 E C -0.053 176.577 176.600 0.049 0.000 1.027 1782 E CA -0.311 56.125 56.400 0.060 0.000 0.900 1782 E CB 0.232 29.955 29.700 0.037 0.000 0.993 1782 E HN 0.488 nan 8.360 nan 0.000 0.482 1783 E N 1.588 121.819 120.200 0.051 0.000 2.360 1783 E HA 0.008 4.358 4.350 0.000 0.000 0.269 1783 E C 0.432 177.052 176.600 0.034 0.000 1.022 1783 E CA 0.130 56.551 56.400 0.035 0.000 0.887 1783 E CB 0.589 30.311 29.700 0.036 0.000 0.990 1783 E HN -0.187 nan 8.360 nan 0.000 0.426 1784 K N 3.683 124.096 120.400 0.021 0.000 2.387 1784 K HA 0.108 4.428 4.320 0.000 0.000 0.198 1784 K C -0.146 176.460 176.600 0.009 0.000 1.022 1784 K CA 0.091 56.390 56.287 0.020 0.000 1.128 1784 K CB 0.085 32.595 32.500 0.017 0.000 0.853 1784 K HN 0.396 nan 8.250 nan 0.000 0.523 1785 R N -0.787 119.715 120.500 0.003 0.000 2.514 1785 R HA 0.369 4.709 4.340 0.000 0.000 0.296 1785 R C 0.201 176.495 176.300 -0.010 0.000 1.012 1785 R CA -0.308 55.785 56.100 -0.011 0.000 0.897 1785 R CB 0.965 31.247 30.300 -0.030 0.000 1.184 1785 R HN -0.310 nan 8.270 nan 0.000 0.440 1786 S N 1.101 116.797 115.700 -0.007 0.000 2.372 1786 S HA -0.237 4.233 4.470 0.000 0.000 0.227 1786 S C 1.889 176.475 174.600 -0.025 0.000 1.044 1786 S CA 2.175 60.376 58.200 0.003 0.000 1.050 1786 S CB -0.544 62.659 63.200 0.006 0.000 0.901 1786 S HN 0.883 nan 8.310 nan 0.000 0.447 1787 C N 1.667 120.920 119.300 -0.078 0.000 2.398 1787 C HA -0.118 4.342 4.460 0.000 0.000 0.282 1787 C C 1.156 176.063 174.990 -0.139 0.000 1.275 1787 C CA 0.535 59.457 59.018 -0.160 0.000 1.797 1787 C CB -1.270 26.359 27.740 -0.185 0.000 1.991 1787 C HN 0.470 nan 8.230 nan 0.000 0.505 1788 D N -0.822 119.536 120.400 -0.070 0.000 2.571 1788 D HA 0.218 4.858 4.640 0.000 0.000 0.239 1788 D C 1.329 177.637 176.300 0.013 0.000 1.267 1788 D CA 0.009 53.982 54.000 -0.044 0.000 0.823 1788 D CB 0.036 40.802 40.800 -0.056 0.000 1.056 1788 D HN 0.539 nan 8.370 nan 0.000 0.494 1789 M N 0.131 119.757 119.600 0.044 0.000 2.466 1789 M HA 0.045 4.525 4.480 0.000 0.000 0.265 1789 M C 0.338 176.736 176.300 0.162 0.000 1.122 1789 M CA 0.859 56.212 55.300 0.089 0.000 1.157 1789 M CB 0.938 33.582 32.600 0.073 0.000 1.352 1789 M HN -0.251 nan 8.290 nan 0.000 0.464 1790 V N -0.084 119.945 119.914 0.191 0.000 2.581 1790 V HA 0.206 4.326 4.120 0.000 0.000 0.303 1790 V C 0.518 176.842 176.094 0.383 0.000 1.041 1790 V CA -0.722 61.750 62.300 0.287 0.000 0.907 1790 V CB 1.370 33.341 31.823 0.247 0.000 0.994 1790 V HN 0.160 nan 8.190 nan 0.000 0.442 1791 F N 2.304 122.327 119.950 0.121 0.000 2.026 1791 F HA 0.114 4.641 4.527 0.000 0.000 0.296 1791 F C 1.752 177.659 175.800 0.177 0.000 1.133 1791 F CA 1.810 59.887 58.000 0.127 0.000 1.188 1791 F CB -0.575 38.476 39.000 0.085 0.000 0.968 1791 F HN 0.653 nan 8.300 nan 0.000 0.476 1792 G N -1.923 107.103 108.800 0.377 0.000 2.820 1792 G HA2 0.507 4.467 3.960 0.000 0.000 0.291 1792 G HA3 0.507 4.467 3.960 0.000 0.000 0.291 1792 G C -2.789 172.245 174.900 0.224 0.000 1.323 1792 G CA -1.518 43.723 45.100 0.235 0.000 1.055 1792 G HN -0.203 nan 8.290 nan 0.000 0.520 1793 P HA 0.361 nan 4.420 nan 0.000 0.260 1793 P C -0.400 177.039 177.300 0.232 0.000 1.185 1793 P CA 0.574 63.705 63.100 0.051 0.000 0.763 1793 P CB 0.966 32.435 31.700 -0.386 0.000 0.776 1794 A N 3.667 126.664 122.820 0.294 0.000 2.589 1794 A HA 0.397 4.717 4.320 0.000 0.000 0.296 1794 A C -0.963 176.746 177.584 0.208 0.000 1.062 1794 A CA -0.798 51.376 52.037 0.227 0.000 0.686 1794 A CB 0.953 20.070 19.000 0.196 0.000 1.282 1794 A HN 0.489 nan 8.150 nan 0.000 0.404 1795 N N 0.695 119.494 118.700 0.166 0.000 2.482 1795 N HA 0.459 5.200 4.740 0.000 0.000 0.242 1795 N C -1.090 174.487 175.510 0.112 0.000 1.100 1795 N CA -0.020 53.111 53.050 0.136 0.000 0.946 1795 N CB 0.513 39.073 38.487 0.121 0.000 1.227 1795 N HN 0.463 nan 8.380 nan 0.000 0.508 1796 L N 1.063 122.349 121.223 0.105 0.000 2.333 1796 L HA 0.639 4.979 4.340 0.000 0.000 0.269 1796 L C 0.457 177.368 176.870 0.068 0.000 1.010 1796 L CA -0.606 54.286 54.840 0.085 0.000 0.818 1796 L CB 1.946 44.058 42.059 0.089 0.000 1.306 1796 L HN 0.352 nan 8.230 nan 0.000 0.430 1797 G N 0.439 109.276 108.800 0.061 0.000 2.388 1797 G HA2 0.365 4.325 3.960 0.000 0.000 0.330 1797 G HA3 0.365 4.325 3.960 0.000 0.000 0.330 1797 G C 0.185 175.114 174.900 0.048 0.000 1.142 1797 G CA -0.287 44.844 45.100 0.051 0.000 0.908 1797 G HN 0.763 nan 8.290 nan 0.000 0.473 1798 E N 0.519 120.743 120.200 0.040 0.000 2.333 1798 E HA -0.144 4.206 4.350 0.000 0.000 0.198 1798 E C 1.273 177.898 176.600 0.041 0.000 1.007 1798 E CA 1.353 57.776 56.400 0.038 0.000 0.845 1798 E CB 0.275 29.992 29.700 0.028 0.000 0.766 1798 E HN 0.748 nan 8.360 nan 0.000 0.507 1799 D N -0.005 120.421 120.400 0.042 0.000 2.347 1799 D HA -0.013 4.627 4.640 0.000 0.000 0.213 1799 D C 1.684 178.017 176.300 0.054 0.000 0.985 1799 D CA 0.688 54.715 54.000 0.044 0.000 0.879 1799 D CB -0.076 40.748 40.800 0.040 0.000 0.919 1799 D HN 0.097 nan 8.370 nan 0.000 0.526 1800 A N 1.409 124.265 122.820 0.059 0.000 1.882 1800 A HA -0.315 4.005 4.320 0.000 0.000 0.220 1800 A C 2.013 179.648 177.584 0.083 0.000 1.253 1800 A CA 2.401 54.479 52.037 0.069 0.000 0.664 1800 A CB -1.025 18.008 19.000 0.056 0.000 0.838 1800 A HN 0.287 nan 8.150 nan 0.000 0.460 1801 I N -0.015 120.594 120.570 0.064 0.000 2.142 1801 I HA -0.236 3.934 4.170 0.000 0.000 0.240 1801 I C 2.384 178.531 176.117 0.050 0.000 1.078 1801 I CA 2.177 63.510 61.300 0.055 0.000 1.343 1801 I CB -0.635 37.401 38.000 0.060 0.000 1.046 1801 I HN 0.460 nan 8.210 nan 0.000 0.405 1802 K N 1.168 121.594 120.400 0.044 0.000 2.063 1802 K HA -0.239 4.081 4.320 0.000 0.000 0.208 1802 K C 1.931 178.544 176.600 0.021 0.000 1.048 1802 K CA 2.217 58.520 56.287 0.026 0.000 0.928 1802 K CB -0.355 32.163 32.500 0.031 0.000 0.713 1802 K HN 0.444 nan 8.250 nan 0.000 0.442 1803 N N -0.558 118.171 118.700 0.048 0.000 2.142 1803 N HA -0.148 4.592 4.740 0.000 0.000 0.186 1803 N C 1.688 177.232 175.510 0.056 0.000 1.023 1803 N CA 1.106 54.185 53.050 0.050 0.000 0.852 1803 N CB -0.173 38.356 38.487 0.070 0.000 0.998 1803 N HN 0.136 nan 8.380 nan 0.000 0.424 1804 F N 2.258 122.178 119.950 -0.049 0.000 2.134 1804 F HA -0.030 4.497 4.527 0.000 0.000 0.299 1804 F C 2.106 177.853 175.800 -0.088 0.000 1.097 1804 F CA 1.287 59.247 58.000 -0.067 0.000 1.264 1804 F CB -0.018 38.909 39.000 -0.122 0.000 1.001 1804 F HN -0.110 nan 8.300 nan 0.000 0.479 1805 R N -0.028 120.359 120.500 -0.189 0.000 2.120 1805 R HA -0.082 4.258 4.340 0.000 0.000 0.234 1805 R C 2.381 178.554 176.300 -0.213 0.000 1.123 1805 R CA 1.140 57.082 56.100 -0.263 0.000 0.975 1805 R CB -0.778 29.433 30.300 -0.148 0.000 0.866 1805 R HN 0.380 nan 8.270 nan 0.000 0.446 1806 A N 1.563 124.300 122.820 -0.137 0.000 1.874 1806 A HA -0.116 4.204 4.320 0.000 0.000 0.214 1806 A C 1.866 179.381 177.584 -0.115 0.000 1.189 1806 A CA 1.108 53.088 52.037 -0.096 0.000 0.615 1806 A CB -0.077 18.895 19.000 -0.047 0.000 0.830 1806 A HN 0.155 nan 8.150 nan 0.000 0.443 1807 K N -0.862 119.462 120.400 -0.127 0.000 2.116 1807 K HA -0.020 4.300 4.320 0.000 0.000 0.203 1807 K C 0.841 177.345 176.600 -0.160 0.000 1.052 1807 K CA 0.493 56.717 56.287 -0.106 0.000 0.952 1807 K CB -0.253 32.222 32.500 -0.041 0.000 0.729 1807 K HN 0.654 nan 8.250 nan 0.000 0.446 1808 H N 1.209 119.998 119.070 -0.469 0.000 3.092 1808 H HA -0.115 4.441 4.556 0.000 0.000 0.332 1808 H C -0.660 174.525 175.328 -0.238 0.000 1.029 1808 H CA 0.712 56.446 56.048 -0.523 0.000 1.376 1808 H CB 0.238 29.320 29.762 -1.134 0.000 1.329 1808 H HN 0.111 nan 8.280 nan 0.000 0.598 1809 H N 5.891 124.380 119.070 -0.969 0.000 2.800 1809 H HA 0.248 4.804 4.556 0.000 0.000 0.322 1809 H C -0.646 174.209 175.328 -0.788 0.000 0.979 1809 H CA -0.903 54.749 56.048 -0.661 0.000 1.277 1809 H CB 0.099 29.680 29.762 -0.301 0.000 1.484 1809 H HN 0.647 nan 8.280 nan 0.000 0.512 1810 C N 5.411 124.182 119.300 -0.882 0.000 2.662 1810 C HA 0.063 4.523 4.460 0.000 0.000 0.420 1810 C C 0.851 175.664 174.990 -0.294 0.000 1.314 1810 C CA -0.141 58.658 59.018 -0.365 0.000 1.963 1810 C CB -0.978 26.706 27.740 -0.094 0.000 2.686 1810 C HN 0.877 nan 8.230 nan 0.000 0.609 1811 N N 0.184 118.872 118.700 -0.021 0.000 3.002 1811 N HA 0.360 5.100 4.740 0.000 0.000 0.331 1811 N C 0.698 176.247 175.510 0.065 0.000 1.384 1811 N CA -0.213 52.859 53.050 0.037 0.000 0.780 1811 N CB 0.182 38.732 38.487 0.105 0.000 1.492 1811 N HN 0.498 nan 8.380 nan 0.000 0.608 1812 S N -1.718 114.024 115.700 0.070 0.000 2.440 1812 S HA -0.220 4.250 4.470 0.000 0.000 0.238 1812 S C 1.747 176.397 174.600 0.084 0.000 1.010 1812 S CA 0.829 59.069 58.200 0.066 0.000 0.972 1812 S CB -1.049 62.187 63.200 0.059 0.000 0.774 1812 S HN 0.650 nan 8.310 nan 0.000 0.501 1813 C N 0.688 120.054 119.300 0.110 0.000 2.486 1813 C HA 0.083 4.543 4.460 0.000 0.000 0.279 1813 C C 2.979 178.065 174.990 0.161 0.000 1.302 1813 C CA 0.528 59.625 59.018 0.133 0.000 1.720 1813 C CB -1.686 26.148 27.740 0.157 0.000 2.030 1813 C HN 0.787 nan 8.230 nan 0.000 0.490 1814 C N 0.346 119.763 119.300 0.195 0.000 2.413 1814 C HA -0.107 4.353 4.460 0.000 0.000 0.276 1814 C C 2.779 177.864 174.990 0.159 0.000 1.248 1814 C CA 1.274 60.434 59.018 0.236 0.000 1.742 1814 C CB -1.577 26.362 27.740 0.331 0.000 2.017 1814 C HN 0.635 nan 8.230 nan 0.000 0.481 1815 R N 0.689 121.259 120.500 0.117 0.000 2.075 1815 R HA -0.065 4.275 4.340 0.000 0.000 0.232 1815 R C 2.294 178.638 176.300 0.072 0.000 1.126 1815 R CA 1.157 57.306 56.100 0.082 0.000 0.963 1815 R CB -0.187 30.147 30.300 0.057 0.000 0.858 1815 R HN 0.530 nan 8.270 nan 0.000 0.435 1816 K N 0.255 120.699 120.400 0.072 0.000 2.103 1816 K HA -0.107 4.213 4.320 0.000 0.000 0.207 1816 K C 1.599 178.233 176.600 0.057 0.000 1.048 1816 K CA 1.080 57.399 56.287 0.053 0.000 0.930 1816 K CB -0.046 32.482 32.500 0.046 0.000 0.716 1816 K HN 0.183 nan 8.250 nan 0.000 0.444 1817 L N 0.678 121.956 121.223 0.092 0.000 2.599 1817 L HA 0.008 4.348 4.340 0.000 0.000 0.230 1817 L C 0.221 177.158 176.870 0.112 0.000 1.141 1817 L CA 0.304 55.215 54.840 0.117 0.000 0.877 1817 L CB -0.169 42.015 42.059 0.207 0.000 1.009 1817 L HN 0.142 nan 8.230 nan 0.000 0.447 1818 K N 0.708 121.158 120.400 0.084 0.000 3.071 1818 K HA -0.182 4.138 4.320 0.000 0.000 0.265 1818 K C -0.340 176.297 176.600 0.061 0.000 1.060 1818 K CA 0.374 56.701 56.287 0.067 0.000 0.767 1818 K CB -1.685 30.849 32.500 0.057 0.000 1.241 1818 K HN 0.322 nan 8.250 nan 0.000 0.486 1819 L N 1.018 122.276 121.223 0.058 0.000 2.349 1819 L HA 0.284 4.624 4.340 0.000 0.000 0.275 1819 L C -1.628 175.283 176.870 0.067 0.000 1.115 1819 L CA -2.027 52.800 54.840 -0.021 0.000 0.820 1819 L CB 0.141 42.049 42.059 -0.251 0.000 1.135 1819 L HN -0.109 nan 8.230 nan 0.000 0.445 1820 P HA 0.096 nan 4.420 nan 0.000 0.274 1820 P C -0.983 176.458 177.300 0.236 0.000 1.237 1820 P CA -0.549 62.627 63.100 0.126 0.000 0.793 1820 P CB 0.510 32.263 31.700 0.089 0.000 0.977 1821 D N 0.082 120.576 120.400 0.157 0.000 2.425 1821 D HA 0.011 4.651 4.640 0.000 0.000 0.247 1821 D C 1.032 177.407 176.300 0.124 0.000 1.147 1821 D CA 0.128 54.204 54.000 0.126 0.000 0.879 1821 D CB 0.272 41.102 40.800 0.050 0.000 1.179 1821 D HN 0.243 nan 8.370 nan 0.000 0.456 1822 L N 3.092 124.353 121.223 0.063 0.000 2.362 1822 L HA -0.090 4.250 4.340 0.000 0.000 0.219 1822 L C 1.902 178.768 176.870 -0.007 0.000 1.134 1822 L CA 0.901 55.753 54.840 0.020 0.000 0.807 1822 L CB -0.193 41.752 42.059 -0.190 0.000 0.927 1822 L HN 0.469 nan 8.230 nan 0.000 0.447 1823 K N -0.026 120.365 120.400 -0.015 0.000 2.365 1823 K HA -0.018 4.302 4.320 0.000 0.000 0.197 1823 K C 0.953 177.559 176.600 0.010 0.000 1.042 1823 K CA -0.155 56.123 56.287 -0.015 0.000 0.987 1823 K CB 0.033 32.517 32.500 -0.027 0.000 0.779 1823 K HN 0.300 nan 8.250 nan 0.000 0.484 1824 R N 1.651 122.166 120.500 0.026 0.000 2.919 1824 R HA -0.061 4.279 4.340 0.000 0.000 0.271 1824 R C -0.204 176.109 176.300 0.021 0.000 0.995 1824 R CA 0.081 56.197 56.100 0.028 0.000 1.158 1824 R CB 0.019 30.341 30.300 0.037 0.000 1.071 1824 R HN -0.142 nan 8.270 nan 0.000 0.476 1825 N N 0.192 118.905 118.700 0.021 0.000 2.458 1825 N HA -0.001 4.739 4.740 0.000 0.000 0.270 1825 N C -0.201 175.286 175.510 -0.039 0.000 1.102 1825 N CA -0.208 52.854 53.050 0.020 0.000 0.967 1825 N CB 1.005 39.526 38.487 0.058 0.000 1.078 1825 N HN 0.485 nan 8.380 nan 0.000 0.471 1826 D N 2.302 122.608 120.400 -0.158 0.000 2.348 1826 D HA -0.126 4.514 4.640 0.000 0.000 0.216 1826 D C 0.154 176.149 176.300 -0.509 0.000 0.970 1826 D CA 1.170 54.946 54.000 -0.374 0.000 0.889 1826 D CB 0.219 40.680 40.800 -0.565 0.000 0.912 1826 D HN 0.638 nan 8.370 nan 0.000 0.524 1827 Y N -0.138 120.173 120.300 0.018 0.000 2.531 1827 Y HA 0.186 4.736 4.550 0.000 0.000 0.249 1827 Y C 1.104 177.009 175.900 0.008 0.000 1.168 1827 Y CA -0.201 57.905 58.100 0.010 0.000 1.226 1827 Y CB 0.278 38.743 38.460 0.008 0.000 1.177 1827 Y HN -0.283 nan 8.280 nan 0.000 0.527 1828 T N 0.000 114.612 114.554 0.096 0.000 3.816 1828 T HA 0.000 4.350 4.350 0.000 0.000 0.228 1828 T CA 0.000 62.140 62.100 0.067 0.000 1.349 1828 T CB 0.000 68.899 68.868 0.051 0.000 0.612 1828 T HN 0.000 nan 8.240 nan 0.000 0.658