REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ia9_1_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 0.098 0.000 1.940 1551 Y CB 0.000 38.522 38.460 0.104 0.000 1.050 1552 Y N 3.863 123.794 120.300 -0.614 0.000 2.713 1552 Y HA 0.263 4.813 4.550 0.000 0.000 0.341 1552 Y C -0.907 174.938 175.900 -0.091 0.000 1.167 1552 Y CA 0.184 57.969 58.100 -0.525 0.000 1.503 1552 Y CB -0.358 37.595 38.460 -0.844 0.000 1.199 1552 Y HN 0.304 nan 8.280 nan 0.000 0.525 1553 Y N 7.039 127.047 120.300 -0.487 0.000 2.915 1553 Y HA 0.305 4.855 4.550 0.000 0.000 0.350 1553 Y C 0.240 175.842 175.900 -0.497 0.000 1.061 1553 Y CA -1.302 56.581 58.100 -0.362 0.000 1.179 1553 Y CB -0.469 37.880 38.460 -0.186 0.000 1.180 1553 Y HN 0.655 nan 8.280 nan 0.000 0.605 1554 S N 2.008 117.253 115.700 -0.758 0.000 2.592 1554 S HA 0.231 4.701 4.470 0.000 0.000 0.256 1554 S C 1.458 175.716 174.600 -0.570 0.000 1.369 1554 S CA 0.088 57.886 58.200 -0.670 0.000 0.984 1554 S CB 0.823 63.808 63.200 -0.358 0.000 0.919 1554 S HN 0.744 nan 8.310 nan 0.000 0.576 1555 A N 0.453 123.054 122.820 -0.364 0.000 1.930 1555 A HA 0.149 4.470 4.320 0.000 0.000 0.215 1555 A C 2.237 179.689 177.584 -0.220 0.000 1.176 1555 A CA 1.023 52.886 52.037 -0.291 0.000 0.632 1555 A CB -1.086 17.806 19.000 -0.181 0.000 0.819 1555 A HN 0.750 nan 8.150 nan 0.000 0.445 1556 V N 0.405 120.224 119.914 -0.159 0.000 2.343 1556 V HA -0.265 3.855 4.120 0.000 0.000 0.247 1556 V C 2.397 178.433 176.094 -0.095 0.000 1.051 1556 V CA 2.338 64.581 62.300 -0.094 0.000 1.036 1556 V CB -0.766 31.028 31.823 -0.048 0.000 0.654 1556 V HN 0.646 nan 8.190 nan 0.000 0.451 1557 E N -0.143 119.978 120.200 -0.131 0.000 2.047 1557 E HA -0.239 4.111 4.350 0.000 0.000 0.191 1557 E C 2.409 178.965 176.600 -0.074 0.000 0.987 1557 E CA 1.274 57.636 56.400 -0.063 0.000 0.799 1557 E CB -0.221 29.472 29.700 -0.013 0.000 0.752 1557 E HN 0.458 nan 8.360 nan 0.000 0.449 1558 R N 1.190 121.484 120.500 -0.343 0.000 2.075 1558 R HA -0.130 4.210 4.340 0.000 0.000 0.232 1558 R C 1.777 178.025 176.300 -0.088 0.000 1.126 1558 R CA 1.835 57.775 56.100 -0.267 0.000 0.963 1558 R CB -0.127 29.835 30.300 -0.564 0.000 0.858 1558 R HN 0.151 nan 8.270 nan 0.000 0.435 1559 N N 0.179 118.812 118.700 -0.111 0.000 2.069 1559 N HA -0.140 4.600 4.740 0.000 0.000 0.191 1559 N C 1.354 176.848 175.510 -0.025 0.000 1.031 1559 N CA 1.333 54.347 53.050 -0.059 0.000 0.852 1559 N CB -0.119 38.330 38.487 -0.063 0.000 1.018 1559 N HN 0.273 nan 8.380 nan 0.000 0.423 1560 N N 0.693 119.382 118.700 -0.019 0.000 2.381 1560 N HA -0.039 4.701 4.740 0.000 0.000 0.182 1560 N C 1.538 177.056 175.510 0.015 0.000 1.025 1560 N CA 0.470 53.520 53.050 -0.001 0.000 0.888 1560 N CB 0.065 38.553 38.487 0.002 0.000 0.965 1560 N HN 0.309 nan 8.380 nan 0.000 0.438 1561 L N -0.212 121.031 121.223 0.032 0.000 2.084 1561 L HA -0.023 4.317 4.340 0.000 0.000 0.202 1561 L C 2.014 178.903 176.870 0.032 0.000 1.074 1561 L CA 0.681 55.550 54.840 0.048 0.000 0.757 1561 L CB -0.130 41.990 42.059 0.101 0.000 0.918 1561 L HN 0.051 nan 8.230 nan 0.000 0.444 1562 M N -0.365 119.253 119.600 0.030 0.000 2.213 1562 M HA -0.185 4.295 4.480 0.000 0.000 0.263 1562 M C 2.209 178.514 176.300 0.008 0.000 1.062 1562 M CA 1.453 56.764 55.300 0.018 0.000 1.105 1562 M CB -0.722 31.885 32.600 0.013 0.000 1.385 1562 M HN 0.050 nan 8.290 nan 0.000 0.417 1563 R N -0.146 120.356 120.500 0.004 0.000 2.127 1563 R HA -0.158 4.182 4.340 0.000 0.000 0.238 1563 R C 1.726 178.027 176.300 0.002 0.000 1.134 1563 R CA 1.353 57.454 56.100 0.001 0.000 0.975 1563 R CB -0.447 29.853 30.300 -0.000 0.000 0.865 1563 R HN 0.382 nan 8.270 nan 0.000 0.447 1564 L N 0.913 122.137 121.223 0.003 0.000 2.376 1564 L HA -0.063 4.277 4.340 0.000 0.000 0.219 1564 L C 2.249 179.118 176.870 -0.003 0.000 1.133 1564 L CA 1.110 55.949 54.840 -0.001 0.000 0.816 1564 L CB -0.147 41.911 42.059 -0.001 0.000 0.933 1564 L HN 0.323 nan 8.230 nan 0.000 0.449 1565 S N -1.287 114.413 115.700 0.001 0.000 2.527 1565 S HA -0.012 4.458 4.470 0.000 0.000 0.222 1565 S C 0.799 175.398 174.600 -0.001 0.000 0.985 1565 S CA -0.403 57.796 58.200 -0.001 0.000 0.921 1565 S CB -0.115 63.086 63.200 0.003 0.000 0.772 1565 S HN 0.545 nan 8.310 nan 0.000 0.529 1566 Q N 0.353 120.153 119.800 0.000 0.000 2.385 1566 Q HA 0.599 4.939 4.340 0.000 0.000 0.262 1566 Q C -0.982 175.021 176.000 0.004 0.000 1.050 1566 Q CA -0.931 54.873 55.803 0.002 0.000 0.903 1566 Q CB 0.790 29.530 28.738 0.003 0.000 1.325 1566 Q HN 0.016 nan 8.270 nan 0.000 0.485 1567 S N 0.551 116.256 115.700 0.008 0.000 2.510 1567 S HA 0.291 4.761 4.470 0.000 0.000 0.279 1567 S C -0.147 174.466 174.600 0.020 0.000 1.284 1567 S CA -0.298 57.912 58.200 0.015 0.000 1.059 1567 S CB -0.189 63.023 63.200 0.020 0.000 0.901 1567 S HN 0.329 nan 8.310 nan 0.000 0.491 1568 I N 5.668 126.254 120.570 0.027 0.000 2.404 1568 I HA 0.319 4.489 4.170 0.000 0.000 0.293 1568 I C -1.745 174.413 176.117 0.068 0.000 0.992 1568 I CA -2.395 58.926 61.300 0.036 0.000 1.149 1568 I CB 1.519 39.534 38.000 0.026 0.000 1.315 1568 I HN 0.421 nan 8.210 nan 0.000 0.446 1569 P HA 0.048 nan 4.420 nan 0.000 0.265 1569 P C -1.136 176.266 177.300 0.171 0.000 1.193 1569 P CA 0.233 63.386 63.100 0.088 0.000 0.765 1569 P CB 0.575 32.302 31.700 0.046 0.000 0.823 1570 F N 3.570 123.515 119.950 -0.008 0.000 2.562 1570 F HA 0.384 4.911 4.527 0.000 0.000 0.319 1570 F C -1.403 174.392 175.800 -0.009 0.000 1.154 1570 F CA -1.193 56.801 58.000 -0.010 0.000 0.931 1570 F CB 1.670 40.664 39.000 -0.010 0.000 1.198 1570 F HN 0.053 nan 8.300 nan 0.000 0.444 1571 V N 8.295 127.814 119.914 -0.658 0.000 2.305 1571 V HA 0.352 4.472 4.120 0.000 0.000 0.275 1571 V C -2.088 173.526 176.094 -0.801 0.000 1.020 1571 V CA -1.368 60.569 62.300 -0.605 0.000 0.811 1571 V CB 1.348 33.011 31.823 -0.266 0.000 1.031 1571 V HN 0.619 nan 8.190 nan 0.000 0.439 1572 P HA 0.207 nan 4.420 nan 0.000 0.270 1572 P C -0.672 176.477 177.300 -0.252 0.000 1.242 1572 P CA 0.136 62.896 63.100 -0.568 0.000 0.768 1572 P CB 1.516 33.013 31.700 -0.338 0.000 0.820 1573 V N 6.773 126.596 119.914 -0.153 0.000 2.417 1573 V HA 0.276 4.396 4.120 0.000 0.000 0.291 1573 V C -1.784 174.282 176.094 -0.047 0.000 1.024 1573 V CA -1.655 60.591 62.300 -0.090 0.000 0.861 1573 V CB 1.212 32.990 31.823 -0.073 0.000 0.985 1573 V HN 0.541 nan 8.190 nan 0.000 0.436 1574 P HA 0.229 nan 4.420 nan 0.000 0.268 1574 P C -2.485 174.807 177.300 -0.013 0.000 1.208 1574 P CA -0.637 62.453 63.100 -0.017 0.000 0.777 1574 P CB -0.212 31.480 31.700 -0.014 0.000 0.875 1575 P HA 0.147 nan 4.420 nan 0.000 0.269 1575 P C -0.215 177.083 177.300 -0.004 0.000 1.217 1575 P CA 0.100 63.193 63.100 -0.013 0.000 0.783 1575 P CB 0.564 32.254 31.700 -0.017 0.000 0.898 1576 R N 0.917 121.414 120.500 -0.005 0.000 2.457 1576 R HA 0.529 4.870 4.340 0.000 0.000 0.284 1576 R C 0.955 177.263 176.300 0.013 0.000 1.024 1576 R CA 0.488 56.592 56.100 0.008 0.000 1.025 1576 R CB 0.634 30.936 30.300 0.004 0.000 1.063 1576 R HN 0.802 nan 8.270 nan 0.000 0.493 1577 G N 1.690 110.514 108.800 0.041 0.000 2.552 1577 G HA2 -0.249 3.711 3.960 0.000 0.000 0.265 1577 G HA3 -0.249 3.711 3.960 0.000 0.000 0.265 1577 G C -0.846 174.080 174.900 0.044 0.000 1.234 1577 G CA -0.235 44.891 45.100 0.042 0.000 0.944 1577 G HN 0.513 nan 8.290 nan 0.000 0.568 1578 E N 0.487 120.679 120.200 -0.013 0.000 2.372 1578 E HA 0.481 4.831 4.350 0.000 0.000 0.279 1578 E C -2.800 173.777 176.600 -0.037 0.000 0.946 1578 E CA -1.166 55.233 56.400 -0.002 0.000 0.769 1578 E CB 2.952 32.676 29.700 0.040 0.000 1.230 1578 E HN 0.462 nan 8.360 nan 0.000 0.442 1579 P HA 0.319 nan 4.420 nan 0.000 0.288 1579 P C -0.422 176.859 177.300 -0.031 0.000 1.267 1579 P CA -0.496 62.607 63.100 0.005 0.000 0.815 1579 P CB 1.360 33.080 31.700 0.034 0.000 0.989 1580 V N -0.454 119.425 119.914 -0.059 0.000 3.102 1580 V HA 0.731 4.852 4.120 0.000 0.000 0.312 1580 V C -0.480 175.567 176.094 -0.079 0.000 1.135 1580 V CA -0.766 61.483 62.300 -0.086 0.000 1.022 1580 V CB 1.721 33.460 31.823 -0.141 0.000 1.056 1580 V HN 0.436 nan 8.190 nan 0.000 0.436 1581 T N 1.893 116.417 114.554 -0.051 0.000 2.779 1581 T HA 0.682 5.032 4.350 0.000 0.000 0.280 1581 T C -0.420 174.187 174.700 -0.154 0.000 0.987 1581 T CA -0.326 61.707 62.100 -0.111 0.000 0.966 1581 T CB 1.314 70.158 68.868 -0.040 0.000 0.933 1581 T HN 0.735 nan 8.240 nan 0.000 0.442 1582 V N 4.199 123.949 119.914 -0.273 0.000 2.483 1582 V HA 0.515 4.635 4.120 0.000 0.000 0.295 1582 V C -1.115 174.832 176.094 -0.245 0.000 1.035 1582 V CA -0.883 61.321 62.300 -0.160 0.000 0.896 1582 V CB 0.913 32.627 31.823 -0.182 0.000 0.986 1582 V HN 0.791 nan 8.190 nan 0.000 0.447 1583 Y N 3.032 123.518 120.300 0.311 0.000 2.446 1583 Y HA 0.692 5.242 4.550 0.000 0.000 0.345 1583 Y C 0.209 176.415 175.900 0.509 0.000 0.984 1583 Y CA -0.714 57.612 58.100 0.378 0.000 1.058 1583 Y CB 1.872 40.566 38.460 0.390 0.000 1.220 1583 Y HN 0.519 nan 8.280 nan 0.000 0.455 1584 R N 2.241 123.085 120.500 0.574 0.000 2.664 1584 R HA 0.606 4.946 4.340 0.000 0.000 0.286 1584 R C -1.669 174.667 176.300 0.061 0.000 0.967 1584 R CA -1.081 55.240 56.100 0.370 0.000 0.933 1584 R CB 1.150 31.635 30.300 0.309 0.000 1.146 1584 R HN 0.678 nan 8.270 nan 0.000 0.468 1585 L N 4.011 124.992 121.223 -0.403 0.000 2.302 1585 L HA 0.274 4.614 4.340 0.000 0.000 0.285 1585 L C -0.468 176.138 176.870 -0.440 0.000 1.090 1585 L CA 0.344 54.650 54.840 -0.891 0.000 0.866 1585 L CB 0.526 41.861 42.059 -1.206 0.000 1.244 1585 L HN 0.631 nan 8.230 nan 0.000 0.435 1586 E N 3.362 123.394 120.200 -0.279 0.000 2.371 1586 E HA 0.269 4.620 4.350 0.000 0.000 0.257 1586 E C -0.570 175.930 176.600 -0.167 0.000 1.134 1586 E CA -0.447 55.859 56.400 -0.156 0.000 0.919 1586 E CB 0.795 30.454 29.700 -0.068 0.000 1.025 1586 E HN 0.463 nan 8.360 nan 0.000 0.438 1587 E N 0.421 120.551 120.200 -0.117 0.000 2.272 1587 E HA 0.089 4.439 4.350 0.000 0.000 0.269 1587 E C 0.117 176.672 176.600 -0.076 0.000 0.877 1587 E CA -0.223 56.111 56.400 -0.109 0.000 0.755 1587 E CB 1.922 31.550 29.700 -0.119 0.000 1.192 1587 E HN 0.538 nan 8.360 nan 0.000 0.422 1588 S N 0.882 116.541 115.700 -0.068 0.000 2.453 1588 S HA -0.049 4.421 4.470 0.000 0.000 0.231 1588 S C 1.038 175.610 174.600 -0.048 0.000 1.005 1588 S CA 0.529 58.700 58.200 -0.048 0.000 0.949 1588 S CB 0.159 63.335 63.200 -0.039 0.000 0.774 1588 S HN 0.227 nan 8.310 nan 0.000 0.510 1589 S N 1.450 117.109 115.700 -0.068 0.000 2.440 1589 S HA 0.476 4.946 4.470 0.000 0.000 0.142 1589 S C -2.407 172.128 174.600 -0.108 0.000 1.578 1589 S CA -1.200 56.958 58.200 -0.071 0.000 1.260 1589 S CB 0.725 63.886 63.200 -0.065 0.000 1.407 1589 S HN 0.028 nan 8.310 nan 0.000 0.392 1590 P HA -0.178 nan 4.420 nan 0.000 0.216 1590 P C 1.747 178.989 177.300 -0.097 0.000 1.157 1590 P CA 1.741 64.787 63.100 -0.092 0.000 0.880 1590 P CB 0.008 31.685 31.700 -0.038 0.000 0.791 1591 S N -1.375 114.308 115.700 -0.030 0.000 2.507 1591 S HA -0.042 4.428 4.470 0.000 0.000 0.235 1591 S C 1.024 175.660 174.600 0.059 0.000 0.988 1591 S CA 0.710 58.942 58.200 0.054 0.000 0.944 1591 S CB -0.996 62.242 63.200 0.064 0.000 0.762 1591 S HN 0.115 nan 8.310 nan 0.000 0.526 1592 I N 1.216 121.698 120.570 -0.147 0.000 2.931 1592 I HA 0.266 4.436 4.170 0.000 0.000 0.322 1592 I C 0.609 176.422 176.117 -0.506 0.000 1.446 1592 I CA -0.398 60.768 61.300 -0.223 0.000 0.825 1592 I CB 0.892 38.877 38.000 -0.025 0.000 2.195 1592 I HN 0.111 nan 8.210 nan 0.000 0.608 1593 L N 2.891 123.506 121.223 -1.012 0.000 2.137 1593 L HA -0.245 4.095 4.340 0.000 0.000 0.213 1593 L C 2.101 178.708 176.870 -0.438 0.000 1.085 1593 L CA 2.645 57.045 54.840 -0.734 0.000 0.760 1593 L CB -0.548 41.014 42.059 -0.827 0.000 0.893 1593 L HN 0.695 nan 8.230 nan 0.000 0.434 1594 N N -2.621 115.835 118.700 -0.407 0.000 2.494 1594 N HA -0.112 4.628 4.740 0.000 0.000 0.182 1594 N C 0.755 176.268 175.510 0.004 0.000 1.076 1594 N CA 0.966 53.999 53.050 -0.029 0.000 0.908 1594 N CB -0.301 38.313 38.487 0.211 0.000 0.967 1594 N HN 0.434 nan 8.380 nan 0.000 0.449 1595 N N -0.301 118.368 118.700 -0.052 0.000 2.338 1595 N HA 0.090 4.830 4.740 0.000 0.000 0.251 1595 N C -1.251 174.232 175.510 -0.045 0.000 1.199 1595 N CA -0.358 52.684 53.050 -0.014 0.000 0.879 1595 N CB 1.136 39.631 38.487 0.013 0.000 1.159 1595 N HN 0.092 nan 8.380 nan 0.000 0.514 1596 S N 0.426 116.078 115.700 -0.080 0.000 2.578 1596 S HA 0.494 4.965 4.470 0.000 0.000 0.301 1596 S C -0.578 173.984 174.600 -0.064 0.000 1.091 1596 S CA -0.748 57.402 58.200 -0.083 0.000 1.032 1596 S CB 0.971 64.094 63.200 -0.128 0.000 1.064 1596 S HN 0.146 nan 8.310 nan 0.000 0.508 1597 M N 3.587 123.153 119.600 -0.057 0.000 2.209 1597 M HA 0.408 4.888 4.480 0.000 0.000 0.355 1597 M C -0.796 175.458 176.300 -0.077 0.000 1.171 1597 M CA -0.276 54.993 55.300 -0.051 0.000 1.069 1597 M CB 1.042 33.621 32.600 -0.034 0.000 1.622 1597 M HN 0.665 nan 8.290 nan 0.000 0.459 1598 S N 2.966 118.611 115.700 -0.091 0.000 2.499 1598 S HA 0.583 5.053 4.470 0.000 0.000 0.279 1598 S C -0.663 173.839 174.600 -0.163 0.000 1.219 1598 S CA -0.740 57.366 58.200 -0.156 0.000 1.062 1598 S CB 1.046 64.138 63.200 -0.180 0.000 0.978 1598 S HN 0.731 nan 8.310 nan 0.000 0.489 1599 S N 1.966 117.538 115.700 -0.213 0.000 2.533 1599 S HA 0.544 5.014 4.470 0.000 0.000 0.271 1599 S C -1.360 173.116 174.600 -0.206 0.000 1.143 1599 S CA -1.057 57.054 58.200 -0.147 0.000 0.891 1599 S CB 0.306 63.484 63.200 -0.037 0.000 1.105 1599 S HN 0.654 nan 8.310 nan 0.000 0.468 1600 W N 3.071 124.370 121.300 -0.002 0.000 2.181 1600 W HA 0.424 5.084 4.660 0.000 0.000 0.335 1600 W C 1.280 177.824 176.519 0.041 0.000 1.310 1600 W CA 0.234 57.586 57.345 0.010 0.000 1.226 1600 W CB 0.830 30.269 29.460 -0.035 0.000 1.155 1600 W HN 0.879 nan 8.180 nan 0.000 0.565 1601 S N 2.390 118.302 115.700 0.353 0.000 2.600 1601 S HA 0.066 4.536 4.470 0.000 0.000 0.265 1601 S C 0.795 175.593 174.600 0.329 0.000 1.325 1601 S CA -0.448 57.923 58.200 0.285 0.000 1.002 1601 S CB 1.536 64.912 63.200 0.294 0.000 0.921 1601 S HN 0.604 nan 8.310 nan 0.000 0.554 1602 Q N 0.750 120.703 119.800 0.255 0.000 2.462 1602 Q HA 0.202 4.542 4.340 0.000 0.000 0.224 1602 Q C 0.581 176.772 176.000 0.318 0.000 0.911 1602 Q CA 0.081 56.023 55.803 0.232 0.000 0.925 1602 Q CB -0.989 27.833 28.738 0.140 0.000 1.063 1602 Q HN 0.659 nan 8.270 nan 0.000 0.572 1603 L N 3.213 124.581 121.223 0.240 0.000 2.407 1603 L HA 0.541 4.881 4.340 0.000 0.000 0.282 1603 L C -0.003 176.949 176.870 0.135 0.000 1.110 1603 L CA 0.036 54.988 54.840 0.187 0.000 0.863 1603 L CB 0.736 42.864 42.059 0.116 0.000 1.207 1603 L HN 0.231 nan 8.230 nan 0.000 0.454 1604 G N 6.286 115.114 108.800 0.046 0.000 2.380 1604 G HA2 0.455 4.415 3.960 0.000 0.000 0.262 1604 G HA3 0.455 4.415 3.960 0.000 0.000 0.262 1604 G C -0.606 174.134 174.900 -0.268 0.000 1.243 1604 G CA -0.614 44.161 45.100 -0.542 0.000 0.865 1604 G HN 0.645 nan 8.290 nan 0.000 0.513 1605 L N 1.621 122.682 121.223 -0.269 0.000 2.325 1605 L HA 0.354 4.695 4.340 0.000 0.000 0.278 1605 L C 0.605 177.335 176.870 -0.234 0.000 1.023 1605 L CA -0.982 53.747 54.840 -0.185 0.000 0.811 1605 L CB 1.850 43.825 42.059 -0.140 0.000 1.249 1605 L HN 0.529 nan 8.230 nan 0.000 0.431 1606 C N 2.596 121.776 119.300 -0.200 0.000 2.605 1606 C HA 0.774 5.234 4.460 0.000 0.000 0.404 1606 C C 0.444 175.225 174.990 -0.348 0.000 1.284 1606 C CA -0.355 58.566 59.018 -0.162 0.000 2.199 1606 C CB 0.086 27.855 27.740 0.048 0.000 2.647 1606 C HN 0.893 nan 8.230 nan 0.000 0.604 1607 A N 4.198 126.876 122.820 -0.237 0.000 2.486 1607 A HA 0.707 5.027 4.320 0.000 0.000 0.300 1607 A C -1.335 176.208 177.584 -0.069 0.000 1.048 1607 A CA -0.588 51.265 52.037 -0.307 0.000 0.696 1607 A CB 1.246 20.029 19.000 -0.362 0.000 1.278 1607 A HN 0.793 nan 8.150 nan 0.000 0.405 1608 K N 1.853 122.286 120.400 0.054 0.000 2.265 1608 K HA 0.678 4.998 4.320 0.000 0.000 0.267 1608 K C -0.765 175.811 176.600 -0.041 0.000 0.994 1608 K CA -0.358 55.988 56.287 0.099 0.000 0.860 1608 K CB 0.440 33.103 32.500 0.271 0.000 1.099 1608 K HN 0.734 nan 8.250 nan 0.000 0.448 1609 I N -0.311 120.179 120.570 -0.134 0.000 2.740 1609 I HA 0.606 4.776 4.170 0.000 0.000 0.303 1609 I C -0.889 175.067 176.117 -0.269 0.000 1.044 1609 I CA -0.697 60.465 61.300 -0.230 0.000 1.064 1609 I CB 2.291 40.069 38.000 -0.370 0.000 1.249 1609 I HN 0.454 nan 8.210 nan 0.000 0.433 1610 E N 3.994 124.038 120.200 -0.261 0.000 2.224 1610 E HA 0.397 4.747 4.350 0.000 0.000 0.265 1610 E C -1.613 174.841 176.600 -0.244 0.000 0.878 1610 E CA -0.645 55.637 56.400 -0.197 0.000 0.759 1610 E CB 2.447 32.112 29.700 -0.058 0.000 1.164 1610 E HN 0.420 nan 8.360 nan 0.000 0.414 1611 F N 1.985 121.915 119.950 -0.033 0.000 2.484 1611 F HA 0.079 4.606 4.527 0.000 0.000 0.360 1611 F C 1.390 177.176 175.800 -0.022 0.000 1.101 1611 F CA 0.205 58.183 58.000 -0.036 0.000 1.251 1611 F CB 0.500 39.471 39.000 -0.048 0.000 1.132 1611 F HN 0.418 nan 8.300 nan 0.000 0.570 1612 L N 0.895 122.214 121.223 0.159 0.000 2.614 1612 L HA 0.259 4.599 4.340 0.000 0.000 0.185 1612 L C 0.389 177.306 176.870 0.079 0.000 1.098 1612 L CA 0.285 55.178 54.840 0.088 0.000 0.852 1612 L CB 0.166 42.252 42.059 0.045 0.000 1.213 1612 L HN 0.706 nan 8.230 nan 0.000 0.491 1613 S N -1.647 114.102 115.700 0.081 0.000 2.655 1613 S HA 0.489 4.959 4.470 0.000 0.000 0.266 1613 S C -1.155 173.470 174.600 0.042 0.000 1.149 1613 S CA -0.967 57.262 58.200 0.048 0.000 0.818 1613 S CB 2.413 65.628 63.200 0.025 0.000 1.130 1613 S HN 0.214 nan 8.310 nan 0.000 0.476 1618 G N 0.351 109.124 108.800 -0.045 0.000 2.571 1618 G HA2 0.842 4.802 3.960 0.000 0.000 0.304 1618 G HA3 0.842 4.802 3.960 0.000 0.000 0.304 1618 G C -0.631 174.248 174.900 -0.035 0.000 1.314 1618 G CA 0.017 45.099 45.100 -0.029 0.000 0.975 1618 G HN 0.911 nan 8.290 nan 0.000 0.485 1619 G N -0.099 108.691 108.800 -0.017 0.000 3.359 1619 G HA2 0.547 4.507 3.960 0.000 0.000 0.187 1619 G HA3 0.547 4.507 3.960 0.000 0.000 0.187 1619 G C 0.966 175.882 174.900 0.027 0.000 1.294 1619 G CA 0.762 45.861 45.100 -0.003 0.000 0.769 1619 G HN 1.094 nan 8.290 nan 0.000 0.733 1620 G N -0.144 108.686 108.800 0.049 0.000 2.557 1620 G HA2 0.226 4.186 3.960 0.000 0.000 0.213 1620 G HA3 0.226 4.186 3.960 0.000 0.000 0.213 1620 G C 1.238 176.189 174.900 0.086 0.000 1.221 1620 G CA 0.789 45.931 45.100 0.070 0.000 0.832 1620 G HN 0.383 nan 8.290 nan 0.000 0.556 1621 L N -0.488 120.799 121.223 0.107 0.000 2.728 1621 L HA 0.554 4.894 4.340 0.000 0.000 0.238 1621 L C 0.717 177.656 176.870 0.115 0.000 1.143 1621 L CA 0.034 54.965 54.840 0.151 0.000 0.937 1621 L CB 0.418 42.623 42.059 0.243 0.000 1.225 1621 L HN -0.046 nan 8.230 nan 0.000 0.507 1622 R N -0.267 120.249 120.500 0.027 0.000 2.771 1622 R HA 0.621 4.961 4.340 0.000 0.000 0.274 1622 R C -0.790 175.494 176.300 -0.027 0.000 0.987 1622 R CA -0.618 55.449 56.100 -0.054 0.000 0.908 1622 R CB 1.866 32.060 30.300 -0.177 0.000 1.213 1622 R HN -0.009 nan 8.270 nan 0.000 0.468 1623 R N 0.901 121.390 120.500 -0.020 0.000 2.460 1623 R HA 0.724 5.064 4.340 0.000 0.000 0.303 1623 R C -1.172 175.131 176.300 0.006 0.000 0.968 1623 R CA -0.720 55.383 56.100 0.005 0.000 0.889 1623 R CB 2.092 32.413 30.300 0.035 0.000 1.123 1623 R HN 0.584 nan 8.270 nan 0.000 0.455 1624 A N 2.372 125.191 122.820 -0.001 0.000 2.414 1624 A HA 0.681 5.001 4.320 0.000 0.000 0.306 1624 A C -1.126 176.467 177.584 0.016 0.000 1.054 1624 A CA -0.622 51.417 52.037 0.003 0.000 0.724 1624 A CB 1.819 20.800 19.000 -0.030 0.000 1.267 1624 A HN 0.428 nan 8.150 nan 0.000 0.418 1625 V N 2.043 121.980 119.914 0.040 0.000 2.709 1625 V HA 0.434 4.554 4.120 0.000 0.000 0.308 1625 V C -0.113 176.020 176.094 0.065 0.000 1.062 1625 V CA -0.797 61.544 62.300 0.069 0.000 0.901 1625 V CB 2.096 34.002 31.823 0.139 0.000 1.003 1625 V HN 0.944 nan 8.190 nan 0.000 0.425 1626 K N 3.583 124.020 120.400 0.061 0.000 2.172 1626 K HA 0.744 5.064 4.320 0.000 0.000 0.276 1626 K C -0.833 175.791 176.600 0.040 0.000 1.013 1626 K CA -0.284 56.029 56.287 0.043 0.000 0.913 1626 K CB 1.589 34.105 32.500 0.027 0.000 1.055 1626 K HN 0.646 nan 8.250 nan 0.000 0.461 1627 V N 1.355 121.272 119.914 0.006 0.000 3.130 1627 V HA 0.609 4.729 4.120 0.000 0.000 0.310 1627 V C -1.488 174.603 176.094 -0.004 0.000 1.158 1627 V CA -1.309 60.949 62.300 -0.069 0.000 1.029 1627 V CB 1.631 33.301 31.823 -0.254 0.000 1.057 1627 V HN 0.711 nan 8.190 nan 0.000 0.436 1628 L N 2.663 123.865 121.223 -0.036 0.000 2.307 1628 L HA 0.769 5.110 4.340 0.000 0.000 0.284 1628 L C -0.294 176.583 176.870 0.012 0.000 1.023 1628 L CA -0.166 54.688 54.840 0.024 0.000 0.810 1628 L CB 1.118 43.183 42.059 0.009 0.000 1.231 1628 L HN 1.111 nan 8.230 nan 0.000 0.423 1629 C N 4.143 123.500 119.300 0.094 0.000 2.246 1629 C HA 0.471 4.931 4.460 0.000 0.000 0.329 1629 C C 1.700 176.725 174.990 0.058 0.000 1.221 1629 C CA 0.252 59.281 59.018 0.017 0.000 1.697 1629 C CB -0.440 27.284 27.740 -0.027 0.000 2.312 1629 C HN 1.022 nan 8.230 nan 0.000 0.509 1630 T N 1.535 116.123 114.554 0.057 0.000 3.057 1630 T HA 0.191 4.541 4.350 0.000 0.000 0.254 1630 T C -0.042 174.781 174.700 0.205 0.000 1.094 1630 T CA 0.189 62.353 62.100 0.107 0.000 1.088 1630 T CB 0.142 69.061 68.868 0.085 0.000 0.934 1630 T HN 0.931 nan 8.240 nan 0.000 0.497 1631 W N 0.854 122.113 121.300 -0.067 0.000 3.338 1631 W HA 0.507 5.167 4.660 0.000 0.000 0.299 1631 W C -2.178 174.270 176.519 -0.119 0.000 1.226 1631 W CA -0.323 56.975 57.345 -0.078 0.000 1.183 1631 W CB 0.635 30.053 29.460 -0.070 0.000 1.360 1631 W HN 0.244 nan 8.180 nan 0.000 0.569 1632 S N 2.441 117.265 115.700 -1.460 0.000 2.543 1632 S HA 0.419 4.889 4.470 0.000 0.000 0.274 1632 S C -1.398 172.289 174.600 -1.522 0.000 1.149 1632 S CA -1.051 56.235 58.200 -1.524 0.000 0.866 1632 S CB 1.775 64.524 63.200 -0.751 0.000 1.111 1632 S HN 0.589 nan 8.310 nan 0.000 0.457 1633 E N 2.130 121.585 120.200 -1.243 0.000 2.415 1633 E HA 0.074 4.424 4.350 0.000 0.000 0.263 1633 E C -0.059 176.194 176.600 -0.579 0.000 0.995 1633 E CA 0.114 56.015 56.400 -0.832 0.000 0.915 1633 E CB -0.031 29.292 29.700 -0.629 0.000 0.951 1633 E HN 0.728 nan 8.360 nan 0.000 0.449 1634 H N 2.275 121.221 119.070 -0.206 0.000 2.781 1634 H HA -0.208 4.349 4.556 0.000 0.000 0.301 1634 H C -0.486 174.742 175.328 -0.166 0.000 1.124 1634 H CA 1.090 57.057 56.048 -0.135 0.000 1.154 1634 H CB -1.692 28.016 29.762 -0.090 0.000 1.355 1634 H HN 0.737 nan 8.280 nan 0.000 0.385 1635 D N -1.237 119.044 120.400 -0.199 0.000 2.689 1635 D HA -0.222 4.418 4.640 0.000 0.000 0.237 1635 D C 1.350 177.530 176.300 -0.199 0.000 1.148 1635 D CA 0.966 54.838 54.000 -0.214 0.000 0.656 1635 D CB -1.525 39.201 40.800 -0.123 0.000 1.050 1635 D HN 0.681 nan 8.370 nan 0.000 0.426 1636 I N -1.157 119.262 120.570 -0.250 0.000 2.361 1636 I HA -0.147 4.024 4.170 0.000 0.000 0.251 1636 I C 0.628 176.490 176.117 -0.426 0.000 1.133 1636 I CA 1.138 62.293 61.300 -0.242 0.000 1.413 1636 I CB 0.236 38.094 38.000 -0.237 0.000 1.073 1636 I HN 0.100 nan 8.210 nan 0.000 0.424 1637 L N 0.559 121.504 121.223 -0.465 0.000 2.341 1637 L HA 0.405 4.745 4.340 0.000 0.000 0.267 1637 L C -0.510 176.185 176.870 -0.292 0.000 1.009 1637 L CA -1.088 53.448 54.840 -0.507 0.000 0.819 1637 L CB 1.825 43.429 42.059 -0.758 0.000 1.323 1637 L HN -0.192 nan 8.230 nan 0.000 0.425 1638 K N 1.124 121.444 120.400 -0.132 0.000 2.276 1638 K HA 0.214 4.534 4.320 0.000 0.000 0.285 1638 K C -0.052 176.506 176.600 -0.070 0.000 1.062 1638 K CA -0.210 55.928 56.287 -0.248 0.000 0.918 1638 K CB 1.036 33.059 32.500 -0.795 0.000 1.055 1638 K HN 0.584 nan 8.250 nan 0.000 0.477 1639 S N 1.764 117.435 115.700 -0.048 0.000 2.562 1639 S HA 0.317 4.788 4.470 0.000 0.000 0.281 1639 S C 1.178 175.896 174.600 0.196 0.000 1.333 1639 S CA -0.064 58.172 58.200 0.060 0.000 1.052 1639 S CB 0.846 64.077 63.200 0.051 0.000 0.884 1639 S HN 0.946 nan 8.310 nan 0.000 0.506 1640 G N 1.242 110.153 108.800 0.185 0.000 2.148 1640 G HA2 -0.208 3.752 3.960 0.000 0.000 0.254 1640 G HA3 -0.208 3.752 3.960 0.000 0.000 0.254 1640 G C -0.163 174.850 174.900 0.190 0.000 0.981 1640 G CA 0.587 45.788 45.100 0.169 0.000 0.670 1640 G HN 1.017 nan 8.290 nan 0.000 0.528 1641 H N -1.025 118.083 119.070 0.064 0.000 2.573 1641 H HA 0.728 5.284 4.556 0.000 0.000 0.351 1641 H C 0.563 175.895 175.328 0.006 0.000 1.163 1641 H CA -0.698 55.353 56.048 0.005 0.000 1.205 1641 H CB 1.222 30.971 29.762 -0.021 0.000 1.605 1641 H HN 0.182 nan 8.280 nan 0.000 0.525 1642 L N 2.690 123.879 121.223 -0.056 0.000 2.312 1642 L HA 0.359 4.699 4.340 0.000 0.000 0.281 1642 L C -0.830 175.895 176.870 -0.241 0.000 1.070 1642 L CA -0.372 54.436 54.840 -0.054 0.000 0.805 1642 L CB 0.436 42.453 42.059 -0.069 0.000 1.174 1642 L HN 0.527 nan 8.230 nan 0.000 0.434 1643 Y N 2.343 122.645 120.300 0.003 0.000 2.605 1643 Y HA 0.555 5.105 4.550 0.000 0.000 0.343 1643 Y C -0.228 175.669 175.900 -0.004 0.000 1.036 1643 Y CA -0.938 57.166 58.100 0.008 0.000 1.065 1643 Y CB 2.090 40.537 38.460 -0.022 0.000 1.288 1643 Y HN 0.195 nan 8.280 nan 0.000 0.481 1644 I N 3.364 124.044 120.570 0.183 0.000 2.436 1644 I HA 0.394 4.564 4.170 0.000 0.000 0.289 1644 I C -0.678 175.504 176.117 0.108 0.000 1.010 1644 I CA -0.727 60.635 61.300 0.103 0.000 1.098 1644 I CB 1.368 39.411 38.000 0.072 0.000 1.266 1644 I HN 0.480 nan 8.210 nan 0.000 0.434 1645 I N 6.165 126.768 120.570 0.055 0.000 2.377 1645 I HA 0.349 4.519 4.170 0.000 0.000 0.293 1645 I C -0.091 176.067 176.117 0.069 0.000 0.987 1645 I CA -0.665 60.657 61.300 0.037 0.000 1.185 1645 I CB 1.471 39.410 38.000 -0.101 0.000 1.341 1645 I HN 0.407 nan 8.210 nan 0.000 0.455 1646 K N 4.805 125.277 120.400 0.120 0.000 2.324 1646 K HA 0.640 4.960 4.320 0.000 0.000 0.253 1646 K C -0.894 175.788 176.600 0.136 0.000 0.932 1646 K CA -0.714 55.619 56.287 0.077 0.000 0.799 1646 K CB 2.300 34.782 32.500 -0.029 0.000 1.154 1646 K HN 0.674 nan 8.250 nan 0.000 0.425 1647 S N 1.346 117.093 115.700 0.078 0.000 2.548 1647 S HA 0.558 5.028 4.470 0.000 0.000 0.286 1647 S C -0.573 173.937 174.600 -0.150 0.000 1.098 1647 S CA -0.952 57.253 58.200 0.008 0.000 0.930 1647 S CB 0.538 63.857 63.200 0.198 0.000 1.070 1647 S HN 0.329 nan 8.310 nan 0.000 0.480 1648 F N 1.224 121.174 119.950 0.001 0.000 2.450 1648 F HA 0.375 4.902 4.527 0.000 0.000 0.339 1648 F C 0.711 176.516 175.800 0.009 0.000 1.146 1648 F CA -0.669 57.327 58.000 -0.008 0.000 1.267 1648 F CB 0.291 39.255 39.000 -0.060 0.000 1.178 1648 F HN 0.382 nan 8.300 nan 0.000 0.585 1649 L N 4.793 126.155 121.223 0.232 0.000 2.466 1649 L HA 0.212 4.553 4.340 0.000 0.000 0.257 1649 L C -1.024 175.927 176.870 0.135 0.000 1.189 1649 L CA -2.069 52.859 54.840 0.146 0.000 0.813 1649 L CB 0.016 42.151 42.059 0.127 0.000 1.118 1649 L HN 0.321 nan 8.230 nan 0.000 0.471 1650 P HA -0.248 nan 4.420 nan 0.000 0.213 1650 P C 1.173 178.527 177.300 0.090 0.000 1.170 1650 P CA 1.499 64.648 63.100 0.082 0.000 0.902 1650 P CB 0.224 31.962 31.700 0.063 0.000 0.789 1651 E N 0.695 120.950 120.200 0.092 0.000 2.097 1651 E HA -0.164 4.186 4.350 0.000 0.000 0.196 1651 E C 1.847 178.526 176.600 0.131 0.000 1.000 1651 E CA 1.832 58.291 56.400 0.099 0.000 0.804 1651 E CB -1.493 28.262 29.700 0.093 0.000 0.740 1651 E HN 0.034 nan 8.360 nan 0.000 0.454 1652 V N 0.844 120.847 119.914 0.148 0.000 2.407 1652 V HA -0.213 3.907 4.120 0.000 0.000 0.248 1652 V C 2.505 178.676 176.094 0.129 0.000 1.055 1652 V CA 1.914 64.314 62.300 0.167 0.000 1.049 1652 V CB -0.499 31.414 31.823 0.150 0.000 0.662 1652 V HN 0.346 nan 8.190 nan 0.000 0.455 1653 I N 0.111 120.726 120.570 0.076 0.000 2.439 1653 I HA -0.171 3.999 4.170 0.000 0.000 0.251 1653 I C 2.324 178.512 176.117 0.120 0.000 1.139 1653 I CA 1.260 62.591 61.300 0.051 0.000 1.438 1653 I CB -0.437 37.591 38.000 0.046 0.000 1.085 1653 I HN 0.365 nan 8.210 nan 0.000 0.427 1654 N N 0.261 119.032 118.700 0.117 0.000 2.457 1654 N HA -0.085 4.655 4.740 0.000 0.000 0.180 1654 N C 1.498 177.076 175.510 0.114 0.000 1.050 1654 N CA 1.070 54.180 53.050 0.100 0.000 0.906 1654 N CB 0.296 38.829 38.487 0.076 0.000 0.968 1654 N HN 0.278 nan 8.380 nan 0.000 0.445 1655 T N -1.155 113.506 114.554 0.180 0.000 3.014 1655 T HA -0.016 4.334 4.350 0.000 0.000 0.263 1655 T C 0.578 175.343 174.700 0.107 0.000 1.078 1655 T CA 0.614 62.802 62.100 0.147 0.000 1.135 1655 T CB -0.052 68.943 68.868 0.211 0.000 0.895 1655 T HN 0.350 nan 8.240 nan 0.000 0.480 1656 W N 1.449 122.740 121.300 -0.015 0.000 3.127 1656 W HA 0.291 4.951 4.660 0.000 0.000 0.344 1656 W C 2.282 178.811 176.519 0.016 0.000 1.151 1656 W CA -0.459 56.886 57.345 0.000 0.000 1.765 1656 W CB -0.486 28.997 29.460 0.037 0.000 1.085 1656 W HN 0.212 nan 8.180 nan 0.000 0.596 1657 S N -0.136 115.680 115.700 0.193 0.000 2.402 1657 S HA -0.257 4.213 4.470 0.000 0.000 0.233 1657 S C 1.957 176.597 174.600 0.067 0.000 1.030 1657 S CA 1.914 60.186 58.200 0.119 0.000 1.003 1657 S CB -0.940 62.307 63.200 0.079 0.000 0.813 1657 S HN 0.224 nan 8.310 nan 0.000 0.477 1658 S N 2.358 118.069 115.700 0.018 0.000 2.388 1658 S HA 0.093 4.563 4.470 0.000 0.000 0.223 1658 S C 1.930 176.476 174.600 -0.090 0.000 1.034 1658 S CA 0.620 58.797 58.200 -0.038 0.000 0.963 1658 S CB -0.671 62.489 63.200 -0.065 0.000 0.827 1658 S HN 0.434 nan 8.310 nan 0.000 0.481 1659 I N -0.015 120.476 120.570 -0.132 0.000 2.226 1659 I HA -0.013 4.158 4.170 0.000 0.000 0.245 1659 I C 0.239 176.107 176.117 -0.415 0.000 1.100 1659 I CA 1.088 62.206 61.300 -0.303 0.000 1.374 1659 I CB -1.512 36.260 38.000 -0.380 0.000 1.057 1659 I HN 0.265 nan 8.210 nan 0.000 0.413 1660 Y N 3.407 123.704 120.300 -0.005 0.000 2.575 1660 Y HA 0.220 4.770 4.550 0.000 0.000 0.326 1660 Y C 1.480 177.347 175.900 -0.054 0.000 0.979 1660 Y CA -1.392 56.663 58.100 -0.076 0.000 1.286 1660 Y CB 0.708 39.127 38.460 -0.068 0.000 1.093 1660 Y HN 0.027 nan 8.280 nan 0.000 0.501 1661 K N 1.001 121.434 120.400 0.056 0.000 1.990 1661 K HA -0.230 4.090 4.320 0.000 0.000 0.225 1661 K C 0.361 176.995 176.600 0.058 0.000 1.053 1661 K CA 1.501 57.809 56.287 0.035 0.000 0.982 1661 K CB -0.197 32.307 32.500 0.006 0.000 0.734 1661 K HN 0.538 nan 8.250 nan 0.000 0.448 1662 E N 0.376 120.611 120.200 0.058 0.000 2.243 1662 E HA 0.140 4.490 4.350 0.000 0.000 0.260 1662 E C -0.996 175.651 176.600 0.078 0.000 0.985 1662 E CA -0.341 56.094 56.400 0.059 0.000 0.858 1662 E CB 0.866 30.593 29.700 0.045 0.000 1.210 1662 E HN 0.282 nan 8.360 nan 0.000 0.411 1663 D N 1.759 122.192 120.400 0.054 0.000 2.686 1663 D HA -0.183 4.457 4.640 0.000 0.000 0.235 1663 D C 0.247 176.553 176.300 0.010 0.000 1.160 1663 D CA 1.078 55.084 54.000 0.011 0.000 0.645 1663 D CB -1.238 39.529 40.800 -0.055 0.000 1.039 1663 D HN 0.494 nan 8.370 nan 0.000 0.423 1664 T N -0.872 113.696 114.554 0.023 0.000 2.652 1664 T HA -0.149 4.201 4.350 0.000 0.000 0.267 1664 T C 2.275 176.890 174.700 -0.143 0.000 1.039 1664 T CA 1.363 63.464 62.100 0.001 0.000 1.153 1664 T CB -0.009 68.896 68.868 0.062 0.000 0.863 1664 T HN 0.229 nan 8.240 nan 0.000 0.428 1665 V N 1.859 121.714 119.914 -0.099 0.000 2.332 1665 V HA -0.134 3.986 4.120 0.000 0.000 0.248 1665 V C 2.440 178.418 176.094 -0.193 0.000 1.055 1665 V CA 1.448 63.686 62.300 -0.103 0.000 1.038 1665 V CB -0.889 30.945 31.823 0.018 0.000 0.651 1665 V HN 0.318 nan 8.190 nan 0.000 0.450 1666 L N 0.233 121.260 121.223 -0.326 0.000 1.989 1666 L HA -0.226 4.114 4.340 0.000 0.000 0.211 1666 L C 2.324 178.771 176.870 -0.705 0.000 1.071 1666 L CA 2.272 56.686 54.840 -0.711 0.000 0.749 1666 L CB -1.034 40.397 42.059 -1.048 0.000 0.890 1666 L HN 0.408 nan 8.230 nan 0.000 0.431 1667 H N -1.046 117.629 119.070 -0.659 0.000 2.389 1667 H HA -0.062 4.495 4.556 0.000 0.000 0.299 1667 H C 2.227 177.149 175.328 -0.676 0.000 1.081 1667 H CA 1.866 57.423 56.048 -0.819 0.000 1.345 1667 H CB -0.176 28.648 29.762 -1.564 0.000 1.393 1667 H HN 0.299 nan 8.280 nan 0.000 0.520 1668 L N -0.760 120.132 121.223 -0.553 0.000 2.046 1668 L HA -0.250 4.090 4.340 0.000 0.000 0.208 1668 L C 2.300 179.017 176.870 -0.254 0.000 1.077 1668 L CA 0.972 55.391 54.840 -0.702 0.000 0.747 1668 L CB -0.355 41.004 42.059 -1.166 0.000 0.896 1668 L HN 0.456 nan 8.230 nan 0.000 0.432 1669 C N -0.383 118.892 119.300 -0.041 0.000 2.453 1669 C HA -0.133 4.328 4.460 0.000 0.000 0.277 1669 C C 2.731 177.731 174.990 0.016 0.000 1.262 1669 C CA 0.370 59.470 59.018 0.137 0.000 1.718 1669 C CB -0.729 27.066 27.740 0.092 0.000 2.031 1669 C HN 0.418 nan 8.230 nan 0.000 0.480 1670 L N 0.373 121.472 121.223 -0.208 0.000 2.012 1670 L HA -0.179 4.161 4.340 0.000 0.000 0.210 1670 L C 2.918 179.848 176.870 0.100 0.000 1.073 1670 L CA 1.429 56.160 54.840 -0.183 0.000 0.748 1670 L CB -0.642 41.115 42.059 -0.503 0.000 0.891 1670 L HN 0.299 nan 8.230 nan 0.000 0.431 1671 R N -0.206 120.303 120.500 0.015 0.000 2.092 1671 R HA -0.157 4.183 4.340 0.000 0.000 0.231 1671 R C 2.129 178.520 176.300 0.153 0.000 1.119 1671 R CA 1.086 57.246 56.100 0.099 0.000 0.970 1671 R CB -0.487 29.840 30.300 0.044 0.000 0.864 1671 R HN 0.300 nan 8.270 nan 0.000 0.440 1672 E N 1.107 121.394 120.200 0.144 0.000 2.051 1672 E HA -0.082 4.268 4.350 0.000 0.000 0.192 1672 E C 1.957 178.673 176.600 0.194 0.000 0.991 1672 E CA 1.115 57.638 56.400 0.205 0.000 0.799 1672 E CB -0.228 29.655 29.700 0.305 0.000 0.748 1672 E HN 0.279 nan 8.360 nan 0.000 0.449 1673 I N 0.301 121.007 120.570 0.227 0.000 2.315 1673 I HA -0.282 3.888 4.170 0.000 0.000 0.248 1673 I C 2.436 178.657 176.117 0.173 0.000 1.117 1673 I CA 1.176 62.613 61.300 0.229 0.000 1.404 1673 I CB -0.311 37.921 38.000 0.386 0.000 1.071 1673 I HN 0.195 nan 8.210 nan 0.000 0.419 1674 Q N 0.239 120.175 119.800 0.228 0.000 2.119 1674 Q HA -0.281 4.059 4.340 0.000 0.000 0.201 1674 Q C 2.218 178.330 176.000 0.187 0.000 0.972 1674 Q CA 1.522 57.432 55.803 0.179 0.000 0.847 1674 Q CB -0.188 28.686 28.738 0.227 0.000 0.903 1674 Q HN 0.528 nan 8.270 nan 0.000 0.433 1675 Q N 0.970 120.901 119.800 0.219 0.000 2.061 1675 Q HA -0.284 4.056 4.340 0.000 0.000 0.204 1675 Q C 2.090 178.085 176.000 -0.010 0.000 0.984 1675 Q CA 1.736 57.653 55.803 0.190 0.000 0.846 1675 Q CB -0.007 28.846 28.738 0.191 0.000 0.902 1675 Q HN 0.349 nan 8.270 nan 0.000 0.421 1676 Q N -0.305 119.491 119.800 -0.006 0.000 2.167 1676 Q HA -0.212 4.129 4.340 0.000 0.000 0.202 1676 Q C 2.043 177.968 176.000 -0.125 0.000 0.970 1676 Q CA 1.415 57.155 55.803 -0.105 0.000 0.855 1676 Q CB -0.000 28.749 28.738 0.018 0.000 0.911 1676 Q HN 0.145 nan 8.270 nan 0.000 0.438 1677 R N 0.180 120.653 120.500 -0.044 0.000 2.092 1677 R HA -0.044 4.296 4.340 0.000 0.000 0.231 1677 R C 1.832 178.111 176.300 -0.036 0.000 1.119 1677 R CA 1.570 57.642 56.100 -0.045 0.000 0.970 1677 R CB -0.751 29.511 30.300 -0.063 0.000 0.864 1677 R HN 0.333 nan 8.270 nan 0.000 0.440 1678 A N 0.335 123.141 122.820 -0.023 0.000 1.877 1678 A HA -0.064 4.256 4.320 0.000 0.000 0.216 1678 A C 2.394 179.922 177.584 -0.094 0.000 1.186 1678 A CA 1.882 53.908 52.037 -0.018 0.000 0.620 1678 A CB -1.184 17.794 19.000 -0.037 0.000 0.822 1678 A HN 0.468 nan 8.150 nan 0.000 0.443 1679 A N -1.015 121.641 122.820 -0.274 0.000 1.908 1679 A HA -0.246 4.075 4.320 0.000 0.000 0.218 1679 A C 2.203 179.710 177.584 -0.128 0.000 1.181 1679 A CA 1.874 53.667 52.037 -0.407 0.000 0.627 1679 A CB -0.609 17.640 19.000 -1.251 0.000 0.818 1679 A HN 0.673 nan 8.150 nan 0.000 0.445 1680 Q N -0.283 119.471 119.800 -0.078 0.000 2.084 1680 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 1680 Q C 1.963 178.094 176.000 0.219 0.000 0.978 1680 Q CA 1.890 57.809 55.803 0.193 0.000 0.844 1680 Q CB -0.122 28.694 28.738 0.130 0.000 0.898 1680 Q HN 0.697 nan 8.270 nan 0.000 0.426 1681 K N -0.012 120.474 120.400 0.143 0.000 2.147 1681 K HA -0.123 4.197 4.320 0.000 0.000 0.205 1681 K C 2.088 178.872 176.600 0.308 0.000 1.049 1681 K CA 0.986 57.376 56.287 0.173 0.000 0.936 1681 K CB -0.020 32.539 32.500 0.100 0.000 0.722 1681 K HN 0.238 nan 8.250 nan 0.000 0.446 1682 L N 0.634 122.052 121.223 0.324 0.000 2.072 1682 L HA -0.155 4.185 4.340 0.000 0.000 0.205 1682 L C 2.647 179.859 176.870 0.570 0.000 1.079 1682 L CA 1.497 56.633 54.840 0.493 0.000 0.752 1682 L CB -0.808 41.543 42.059 0.487 0.000 0.906 1682 L HN 0.352 nan 8.230 nan 0.000 0.436 1683 T N -2.619 112.211 114.554 0.459 0.000 2.788 1683 T HA -0.257 4.093 4.350 0.000 0.000 0.268 1683 T C 1.721 176.535 174.700 0.190 0.000 1.044 1683 T CA 1.053 63.264 62.100 0.185 0.000 1.139 1683 T CB -0.729 68.133 68.868 -0.010 0.000 0.867 1683 T HN 0.198 nan 8.240 nan 0.000 0.454 1684 F N 2.738 122.762 119.950 0.124 0.000 2.102 1684 F HA 0.102 4.629 4.527 0.000 0.000 0.298 1684 F C 2.681 178.524 175.800 0.071 0.000 1.105 1684 F CA 1.023 59.070 58.000 0.078 0.000 1.239 1684 F CB -0.827 38.222 39.000 0.081 0.000 0.991 1684 F HN 0.253 nan 8.300 nan 0.000 0.474 1685 A N -0.070 122.979 122.820 0.382 0.000 1.902 1685 A HA -0.219 4.101 4.320 0.000 0.000 0.217 1685 A C 2.140 179.719 177.584 -0.010 0.000 1.181 1685 A CA 1.573 53.768 52.037 0.263 0.000 0.623 1685 A CB -1.629 17.585 19.000 0.357 0.000 0.818 1685 A HN 0.522 nan 8.150 nan 0.000 0.443 1686 F N 1.751 121.468 119.950 -0.390 0.000 2.065 1686 F HA -0.244 4.283 4.527 0.000 0.000 0.298 1686 F C 1.990 177.469 175.800 -0.535 0.000 1.112 1686 F CA 2.222 59.654 58.000 -0.947 0.000 1.212 1686 F CB -0.307 38.150 39.000 -0.905 0.000 0.975 1686 F HN 0.229 nan 8.300 nan 0.000 0.476 1687 N N 0.099 118.593 118.700 -0.344 0.000 2.381 1687 N HA -0.143 4.597 4.740 0.000 0.000 0.182 1687 N C 1.724 176.992 175.510 -0.404 0.000 1.025 1687 N CA 1.013 53.815 53.050 -0.414 0.000 0.888 1687 N CB -0.328 37.972 38.487 -0.311 0.000 0.965 1687 N HN 0.488 nan 8.380 nan 0.000 0.438 1688 Q N 0.098 119.687 119.800 -0.351 0.000 2.096 1688 Q HA 0.104 4.444 4.340 0.000 0.000 0.197 1688 Q C 1.988 177.881 176.000 -0.178 0.000 0.964 1688 Q CA 0.855 56.513 55.803 -0.241 0.000 0.838 1688 Q CB -0.088 28.572 28.738 -0.130 0.000 0.906 1688 Q HN 0.507 nan 8.270 nan 0.000 0.444 1689 M N 1.190 120.680 119.600 -0.184 0.000 2.486 1689 M HA 0.097 4.578 4.480 0.000 0.000 0.264 1689 M C 0.984 177.158 176.300 -0.210 0.000 1.125 1689 M CA 0.265 55.500 55.300 -0.108 0.000 1.144 1689 M CB -0.489 32.148 32.600 0.062 0.000 1.353 1689 M HN -0.011 nan 8.290 nan 0.000 0.466 1690 K N 2.569 122.684 120.400 -0.475 0.000 2.455 1690 K HA 0.139 4.459 4.320 0.000 0.000 0.269 1690 K C -2.592 173.825 176.600 -0.306 0.000 0.972 1690 K CA -0.905 55.056 56.287 -0.543 0.000 0.938 1690 K CB -0.693 31.195 32.500 -1.019 0.000 0.931 1690 K HN -0.091 nan 8.250 nan 0.000 0.507 1691 P HA -0.015 nan 4.420 nan 0.000 0.272 1691 P C -0.052 177.157 177.300 -0.151 0.000 1.223 1691 P CA -0.503 62.514 63.100 -0.138 0.000 0.784 1691 P CB 0.675 32.322 31.700 -0.088 0.000 0.923 1692 K N 0.430 120.760 120.400 -0.117 0.000 2.442 1692 K HA -0.070 4.250 4.320 0.000 0.000 0.198 1692 K C 1.171 177.709 176.600 -0.103 0.000 1.042 1692 K CA 1.491 57.709 56.287 -0.115 0.000 0.958 1692 K CB -0.916 31.529 32.500 -0.091 0.000 0.766 1692 K HN 0.455 nan 8.250 nan 0.000 0.474 1693 S N 0.810 116.459 115.700 -0.085 0.000 2.515 1693 S HA 0.061 4.531 4.470 0.000 0.000 0.231 1693 S C 1.052 175.611 174.600 -0.068 0.000 0.987 1693 S CA -0.186 57.974 58.200 -0.066 0.000 0.936 1693 S CB -0.486 62.689 63.200 -0.042 0.000 0.766 1693 S HN 0.260 nan 8.310 nan 0.000 0.528 1694 I N 3.806 124.320 120.570 -0.093 0.000 2.291 1694 I HA 0.239 4.409 4.170 0.000 0.000 0.290 1694 I C -1.222 174.825 176.117 -0.116 0.000 1.050 1694 I CA -2.323 58.930 61.300 -0.078 0.000 1.245 1694 I CB 1.486 39.424 38.000 -0.104 0.000 1.405 1694 I HN 0.084 nan 8.210 nan 0.000 0.478 1695 P HA -0.162 nan 4.420 nan 0.000 0.205 1695 P C 0.495 177.632 177.300 -0.271 0.000 1.203 1695 P CA 1.192 64.128 63.100 -0.274 0.000 0.926 1695 P CB -0.034 31.389 31.700 -0.462 0.000 0.767 1696 Y N 0.265 120.520 120.300 -0.074 0.000 2.648 1696 Y HA 0.075 4.625 4.550 0.000 0.000 0.353 1696 Y C 1.088 176.931 175.900 -0.094 0.000 1.271 1696 Y CA 0.685 58.734 58.100 -0.084 0.000 1.483 1696 Y CB -0.356 38.054 38.460 -0.084 0.000 1.359 1696 Y HN 0.006 nan 8.280 nan 0.000 0.669 1697 S N 1.922 117.665 115.700 0.072 0.000 2.673 1697 S HA 0.314 4.784 4.470 0.000 0.000 0.256 1697 S C -2.828 171.711 174.600 -0.102 0.000 1.141 1697 S CA -1.227 56.959 58.200 -0.023 0.000 1.109 1697 S CB 1.368 64.519 63.200 -0.081 0.000 1.101 1697 S HN 0.271 nan 8.310 nan 0.000 0.471 1698 P HA 0.243 nan 4.420 nan 0.000 0.267 1698 P C -0.312 176.760 177.300 -0.380 0.000 1.200 1698 P CA -0.180 62.668 63.100 -0.419 0.000 0.772 1698 P CB 0.487 31.741 31.700 -0.743 0.000 0.855 1699 R N 2.155 122.396 120.500 -0.431 0.000 2.566 1699 R HA 0.417 4.757 4.340 0.000 0.000 0.271 1699 R C -1.433 174.639 176.300 -0.380 0.000 1.071 1699 R CA -0.665 55.272 56.100 -0.272 0.000 0.915 1699 R CB 1.030 31.251 30.300 -0.131 0.000 1.228 1699 R HN 0.299 nan 8.270 nan 0.000 0.449 1700 F N 3.636 123.552 119.950 -0.057 0.000 2.404 1700 F HA 0.402 4.929 4.527 0.000 0.000 0.339 1700 F C 0.684 176.490 175.800 0.011 0.000 1.105 1700 F CA -0.600 57.389 58.000 -0.019 0.000 1.087 1700 F CB 1.173 40.171 39.000 -0.003 0.000 1.143 1700 F HN 0.183 nan 8.300 nan 0.000 0.491 1701 L N 2.196 123.529 121.223 0.185 0.000 2.461 1701 L HA 0.116 4.456 4.340 0.000 0.000 0.272 1701 L C 0.471 177.423 176.870 0.138 0.000 1.197 1701 L CA -0.133 54.794 54.840 0.144 0.000 0.836 1701 L CB 0.489 42.637 42.059 0.147 0.000 1.105 1701 L HN 0.644 nan 8.230 nan 0.000 0.477 1702 E N 1.956 122.210 120.200 0.089 0.000 2.354 1702 E HA 0.346 4.696 4.350 0.000 0.000 0.269 1702 E C -1.373 175.214 176.600 -0.021 0.000 1.036 1702 E CA -0.609 55.766 56.400 -0.041 0.000 0.876 1702 E CB 1.276 30.878 29.700 -0.164 0.000 1.009 1702 E HN 0.308 nan 8.360 nan 0.000 0.416 1703 V N 4.876 124.727 119.914 -0.105 0.000 2.555 1703 V HA 0.421 4.541 4.120 0.000 0.000 0.302 1703 V C -0.707 175.350 176.094 -0.062 0.000 1.038 1703 V CA -0.707 61.627 62.300 0.056 0.000 0.887 1703 V CB 0.941 32.843 31.823 0.130 0.000 0.991 1703 V HN 0.562 nan 8.190 nan 0.000 0.434 1704 F N 3.294 123.367 119.950 0.206 0.000 2.523 1704 F HA 0.682 5.209 4.527 0.000 0.000 0.329 1704 F C -0.116 175.875 175.800 0.319 0.000 1.061 1704 F CA -0.971 57.177 58.000 0.246 0.000 0.967 1704 F CB 1.638 40.732 39.000 0.157 0.000 1.218 1704 F HN 0.316 nan 8.300 nan 0.000 0.480 1705 L N 3.288 124.889 121.223 0.630 0.000 2.312 1705 L HA 0.631 4.971 4.340 0.000 0.000 0.281 1705 L C -1.195 176.014 176.870 0.565 0.000 1.070 1705 L CA -0.354 54.818 54.840 0.554 0.000 0.805 1705 L CB 0.961 43.298 42.059 0.463 0.000 1.174 1705 L HN 0.636 nan 8.230 nan 0.000 0.434 1706 L N 4.993 126.537 121.223 0.534 0.000 2.401 1706 L HA 0.535 4.875 4.340 0.000 0.000 0.266 1706 L C -1.975 175.124 176.870 0.381 0.000 0.991 1706 L CA -0.778 54.297 54.840 0.392 0.000 0.818 1706 L CB 1.909 44.104 42.059 0.227 0.000 1.321 1706 L HN 0.721 nan 8.230 nan 0.000 0.413 1707 Y N 4.583 124.876 120.300 -0.012 0.000 2.361 1707 Y HA 0.543 5.094 4.550 0.000 0.000 0.337 1707 Y C -1.086 174.731 175.900 -0.138 0.000 0.965 1707 Y CA -0.848 57.014 58.100 -0.395 0.000 1.091 1707 Y CB 1.667 39.570 38.460 -0.927 0.000 1.182 1707 Y HN 0.748 nan 8.280 nan 0.000 0.450 1708 C N 6.807 125.579 119.300 -0.880 0.000 2.369 1708 C HA 0.339 4.799 4.460 0.000 0.000 0.322 1708 C C 0.876 175.462 174.990 -0.674 0.000 1.258 1708 C CA -0.290 58.426 59.018 -0.504 0.000 1.487 1708 C CB -0.179 27.454 27.740 -0.179 0.000 2.165 1708 C HN 1.136 nan 8.230 nan 0.000 0.483 1709 H N 1.936 120.758 119.070 -0.413 0.000 2.448 1709 H HA 0.031 4.587 4.556 0.000 0.000 0.292 1709 H C 2.050 177.319 175.328 -0.100 0.000 1.035 1709 H CA 2.322 58.255 56.048 -0.192 0.000 1.349 1709 H CB 0.572 30.342 29.762 0.013 0.000 1.425 1709 H HN 0.755 nan 8.280 nan 0.000 0.539 1710 S N -0.011 115.673 115.700 -0.026 0.000 2.372 1710 S HA -0.265 4.205 4.470 0.000 0.000 0.227 1710 S C 2.255 176.816 174.600 -0.064 0.000 1.044 1710 S CA 1.342 59.528 58.200 -0.024 0.000 1.050 1710 S CB -0.508 62.701 63.200 0.015 0.000 0.901 1710 S HN 0.584 nan 8.310 nan 0.000 0.447 1711 A N 0.376 123.160 122.820 -0.060 0.000 2.169 1711 A HA 0.543 4.863 4.320 0.000 0.000 0.210 1711 A C 1.554 179.094 177.584 -0.074 0.000 1.168 1711 A CA 0.564 52.594 52.037 -0.011 0.000 0.813 1711 A CB -0.743 18.346 19.000 0.149 0.000 0.861 1711 A HN 1.206 nan 8.150 nan 0.000 0.481 1712 G N -0.831 107.843 108.800 -0.210 0.000 2.333 1712 G HA2 -0.058 3.902 3.960 0.000 0.000 0.296 1712 G HA3 -0.058 3.902 3.960 0.000 0.000 0.296 1712 G C -0.207 174.620 174.900 -0.122 0.000 1.059 1712 G CA 0.868 45.835 45.100 -0.221 0.000 1.050 1712 G HN 0.934 nan 8.290 nan 0.000 0.508 1713 Q N -1.891 117.749 119.800 -0.266 0.000 2.633 1713 Q HA 0.634 4.974 4.340 0.000 0.000 0.289 1713 Q C -1.316 174.426 176.000 -0.429 0.000 0.940 1713 Q CA -0.902 54.764 55.803 -0.228 0.000 0.785 1713 Q CB 0.633 29.193 28.738 -0.296 0.000 1.467 1713 Q HN 0.305 nan 8.270 nan 0.000 0.401 1714 W N 1.681 122.815 121.300 -0.276 0.000 2.381 1714 W HA 0.744 5.404 4.660 0.000 0.000 0.329 1714 W C -0.437 175.782 176.519 -0.501 0.000 1.157 1714 W CA 0.030 57.296 57.345 -0.131 0.000 1.240 1714 W CB 0.785 30.242 29.460 -0.004 0.000 1.199 1714 W HN 0.421 nan 8.180 nan 0.000 0.579 1715 F N 0.511 120.647 119.950 0.310 0.000 2.715 1715 F HA 0.742 5.269 4.527 0.000 0.000 0.318 1715 F C 0.019 175.940 175.800 0.200 0.000 1.141 1715 F CA -1.824 56.284 58.000 0.181 0.000 0.950 1715 F CB 0.673 39.727 39.000 0.091 0.000 1.374 1715 F HN 0.317 nan 8.300 nan 0.000 0.477 1716 A N 0.779 123.805 122.820 0.343 0.000 2.337 1716 A HA 0.833 5.154 4.320 0.000 0.000 0.329 1716 A C -1.598 176.137 177.584 0.252 0.000 1.146 1716 A CA -0.848 51.354 52.037 0.276 0.000 0.800 1716 A CB 1.706 20.817 19.000 0.184 0.000 1.220 1716 A HN 0.769 nan 8.150 nan 0.000 0.472 1717 V N 2.059 122.142 119.914 0.282 0.000 2.841 1717 V HA 0.818 4.938 4.120 0.000 0.000 0.310 1717 V C -1.025 175.298 176.094 0.381 0.000 1.090 1717 V CA -0.277 62.178 62.300 0.257 0.000 0.930 1717 V CB 1.877 33.782 31.823 0.138 0.000 1.014 1717 V HN 1.174 nan 8.190 nan 0.000 0.425 1718 E N 3.575 124.012 120.200 0.396 0.000 2.430 1718 E HA 0.473 4.824 4.350 0.000 0.000 0.279 1718 E C -1.304 175.513 176.600 0.362 0.000 1.003 1718 E CA -0.995 55.664 56.400 0.432 0.000 0.801 1718 E CB 1.833 31.701 29.700 0.280 0.000 1.313 1718 E HN 0.635 nan 8.360 nan 0.000 0.459 1719 E N 0.413 120.718 120.200 0.176 0.000 2.413 1719 E HA 0.043 4.393 4.350 0.000 0.000 0.263 1719 E C -0.429 176.121 176.600 -0.084 0.000 1.015 1719 E CA -0.042 56.226 56.400 -0.219 0.000 0.916 1719 E CB 0.980 30.583 29.700 -0.162 0.000 0.947 1719 E HN 0.429 nan 8.360 nan 0.000 0.440 1720 C N 5.259 124.466 119.300 -0.154 0.000 2.499 1720 C HA 0.291 4.751 4.460 0.000 0.000 0.386 1720 C C 0.211 175.185 174.990 -0.026 0.000 1.293 1720 C CA -0.436 58.556 59.018 -0.043 0.000 1.884 1720 C CB -0.963 26.750 27.740 -0.046 0.000 2.509 1720 C HN 0.620 nan 8.230 nan 0.000 0.566 1721 M N 4.616 124.239 119.600 0.038 0.000 2.314 1721 M HA 0.283 4.763 4.480 0.000 0.000 0.342 1721 M C 0.391 176.716 176.300 0.042 0.000 1.171 1721 M CA 0.271 55.596 55.300 0.042 0.000 1.098 1721 M CB 1.615 34.266 32.600 0.085 0.000 1.559 1721 M HN 0.739 nan 8.290 nan 0.000 0.459 1722 T N 1.514 116.078 114.554 0.017 0.000 2.824 1722 T HA 0.784 5.135 4.350 0.000 0.000 0.280 1722 T C -0.214 174.499 174.700 0.021 0.000 0.995 1722 T CA 0.320 62.429 62.100 0.014 0.000 1.009 1722 T CB 0.885 69.747 68.868 -0.010 0.000 0.955 1722 T HN 0.978 nan 8.240 nan 0.000 0.452 1723 G N 3.000 111.818 108.800 0.031 0.000 2.347 1723 G HA2 0.057 4.018 3.960 0.000 0.000 0.341 1723 G HA3 0.057 4.018 3.960 0.000 0.000 0.341 1723 G C -1.192 173.737 174.900 0.047 0.000 1.287 1723 G CA -0.902 44.214 45.100 0.025 0.000 0.984 1723 G HN 0.705 nan 8.290 nan 0.000 0.526 1724 E N -0.189 120.028 120.200 0.028 0.000 2.217 1724 E HA 0.352 4.702 4.350 0.000 0.000 0.279 1724 E C -0.858 175.772 176.600 0.049 0.000 1.068 1724 E CA -0.390 56.034 56.400 0.041 0.000 0.882 1724 E CB 0.755 30.460 29.700 0.008 0.000 1.039 1724 E HN 0.335 nan 8.360 nan 0.000 0.418 1725 F N 4.474 124.396 119.950 -0.048 0.000 2.424 1725 F HA 0.265 4.792 4.527 0.000 0.000 0.356 1725 F C 0.087 175.826 175.800 -0.102 0.000 1.110 1725 F CA -0.063 57.901 58.000 -0.060 0.000 1.161 1725 F CB 0.447 39.425 39.000 -0.037 0.000 1.115 1725 F HN 0.325 nan 8.300 nan 0.000 0.507 1726 R N 4.072 124.366 120.500 -0.344 0.000 2.771 1726 R HA 0.371 4.711 4.340 0.000 0.000 0.274 1726 R C -1.389 174.574 176.300 -0.562 0.000 0.987 1726 R CA -1.257 54.646 56.100 -0.328 0.000 0.908 1726 R CB 2.192 32.264 30.300 -0.380 0.000 1.213 1726 R HN 0.523 nan 8.270 nan 0.000 0.468 1727 K N 1.327 121.518 120.400 -0.349 0.000 2.185 1727 K HA 0.231 4.551 4.320 0.000 0.000 0.269 1727 K C -0.282 176.107 176.600 -0.351 0.000 0.987 1727 K CA -0.158 55.969 56.287 -0.266 0.000 0.865 1727 K CB 0.733 33.215 32.500 -0.032 0.000 1.090 1727 K HN 0.490 nan 8.250 nan 0.000 0.450 1728 Y N 1.584 121.880 120.300 -0.005 0.000 2.389 1728 Y HA 0.052 4.602 4.550 0.000 0.000 0.292 1728 Y C 0.436 176.372 175.900 0.060 0.000 1.117 1728 Y CA -0.137 57.971 58.100 0.013 0.000 1.195 1728 Y CB 0.252 38.709 38.460 -0.005 0.000 1.076 1728 Y HN 0.670 nan 8.280 nan 0.000 0.548 1729 N N -0.561 118.264 118.700 0.207 0.000 2.825 1729 N HA 0.225 4.965 4.740 0.000 0.000 0.253 1729 N C -1.501 174.087 175.510 0.131 0.000 1.426 1729 N CA -0.913 52.242 53.050 0.174 0.000 0.851 1729 N CB 1.026 39.639 38.487 0.210 0.000 1.470 1729 N HN 0.017 nan 8.380 nan 0.000 0.517 1730 N N -0.882 117.888 118.700 0.117 0.000 3.167 1730 N HA 0.354 5.094 4.740 0.000 0.000 0.323 1730 N C -0.561 174.995 175.510 0.078 0.000 1.478 1730 N CA -0.526 52.581 53.050 0.095 0.000 0.753 1730 N CB 0.261 38.801 38.487 0.089 0.000 1.721 1730 N HN 0.473 nan 8.380 nan 0.000 0.618 1731 N N -0.240 118.503 118.700 0.072 0.000 2.381 1731 N HA -0.114 4.627 4.740 0.000 0.000 0.182 1731 N C 0.487 176.036 175.510 0.064 0.000 1.025 1731 N CA 0.796 53.881 53.050 0.059 0.000 0.888 1731 N CB -0.528 38.001 38.487 0.069 0.000 0.965 1731 N HN 0.591 nan 8.380 nan 0.000 0.438 1732 N N -0.115 118.632 118.700 0.079 0.000 2.280 1732 N HA 0.056 4.796 4.740 0.000 0.000 0.192 1732 N C 0.800 176.380 175.510 0.116 0.000 1.109 1732 N CA 0.536 53.636 53.050 0.084 0.000 0.855 1732 N CB 0.156 38.685 38.487 0.071 0.000 0.974 1732 N HN 0.248 nan 8.380 nan 0.000 0.482 1733 G N -0.177 108.717 108.800 0.156 0.000 2.175 1733 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 1733 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 1733 G C -0.565 174.471 174.900 0.227 0.000 0.982 1733 G CA 0.072 45.335 45.100 0.273 0.000 0.641 1733 G HN 0.408 nan 8.290 nan 0.000 0.527 1734 D N 1.397 121.888 120.400 0.151 0.000 2.399 1734 D HA 0.475 5.115 4.640 0.000 0.000 0.241 1734 D C 0.668 177.060 176.300 0.153 0.000 1.133 1734 D CA 0.615 54.688 54.000 0.121 0.000 0.890 1734 D CB 0.831 41.682 40.800 0.086 0.000 1.201 1734 D HN 0.628 nan 8.370 nan 0.000 0.432 1735 E N 0.307 120.589 120.200 0.137 0.000 2.343 1735 E HA 0.428 4.778 4.350 0.000 0.000 0.270 1735 E C 0.022 176.688 176.600 0.109 0.000 0.895 1735 E CA -0.874 55.622 56.400 0.160 0.000 0.767 1735 E CB 2.208 32.032 29.700 0.205 0.000 1.248 1735 E HN 0.435 nan 8.360 nan 0.000 0.440 1736 I N -1.516 119.123 120.570 0.116 0.000 3.211 1736 I HA 0.382 4.552 4.170 0.000 0.000 0.297 1736 I C -0.167 175.995 176.117 0.074 0.000 1.095 1736 I CA -0.634 60.713 61.300 0.077 0.000 1.239 1736 I CB 0.563 38.610 38.000 0.078 0.000 1.455 1736 I HN 0.425 nan 8.210 nan 0.000 0.630 1737 I N 3.795 124.391 120.570 0.043 0.000 2.304 1737 I HA 0.287 4.457 4.170 0.000 0.000 0.291 1737 I C -1.966 174.179 176.117 0.047 0.000 1.018 1737 I CA -1.980 59.335 61.300 0.025 0.000 1.260 1737 I CB 1.171 39.165 38.000 -0.010 0.000 1.390 1737 I HN 0.490 nan 8.210 nan 0.000 0.475 1738 P HA -0.011 nan 4.420 nan 0.000 0.262 1738 P C 0.471 177.798 177.300 0.046 0.000 1.199 1738 P CA 0.065 63.207 63.100 0.070 0.000 0.763 1738 P CB 0.555 32.305 31.700 0.084 0.000 0.790 1739 T N -0.204 114.374 114.554 0.039 0.000 3.054 1739 T HA 0.138 4.488 4.350 0.000 0.000 0.255 1739 T C 0.368 175.082 174.700 0.023 0.000 1.035 1739 T CA -0.286 61.830 62.100 0.026 0.000 0.941 1739 T CB -0.492 68.388 68.868 0.020 0.000 1.026 1739 T HN 0.562 nan 8.240 nan 0.000 0.533 1740 N N -1.437 117.275 118.700 0.021 0.000 2.961 1740 N HA 0.232 4.972 4.740 0.000 0.000 0.245 1740 N C 0.369 175.882 175.510 0.005 0.000 1.404 1740 N CA -0.444 52.614 53.050 0.012 0.000 0.880 1740 N CB 0.652 39.134 38.487 -0.009 0.000 1.461 1740 N HN -0.183 nan 8.380 nan 0.000 0.510 1741 T N 0.245 114.818 114.554 0.032 0.000 2.685 1741 T HA -0.173 4.177 4.350 0.000 0.000 0.268 1741 T C 1.547 176.233 174.700 -0.023 0.000 1.034 1741 T CA 1.847 63.989 62.100 0.071 0.000 1.149 1741 T CB -0.286 68.707 68.868 0.207 0.000 0.860 1741 T HN 0.467 nan 8.240 nan 0.000 0.449 1742 L N 1.374 122.435 121.223 -0.270 0.000 2.017 1742 L HA -0.057 4.283 4.340 0.000 0.000 0.208 1742 L C 2.270 178.943 176.870 -0.328 0.000 1.073 1742 L CA 1.813 56.322 54.840 -0.551 0.000 0.745 1742 L CB -0.740 40.786 42.059 -0.888 0.000 0.894 1742 L HN 0.283 nan 8.230 nan 0.000 0.432 1743 E N -0.697 119.385 120.200 -0.196 0.000 2.153 1743 E HA -0.227 4.123 4.350 0.000 0.000 0.194 1743 E C 2.024 178.587 176.600 -0.062 0.000 0.988 1743 E CA 1.261 57.587 56.400 -0.122 0.000 0.811 1743 E CB -0.069 29.669 29.700 0.064 0.000 0.746 1743 E HN 0.628 nan 8.360 nan 0.000 0.466 1744 E N 0.658 120.852 120.200 -0.011 0.000 2.051 1744 E HA -0.165 4.185 4.350 0.000 0.000 0.192 1744 E C 2.121 178.758 176.600 0.062 0.000 0.991 1744 E CA 0.828 57.263 56.400 0.058 0.000 0.799 1744 E CB -0.042 29.703 29.700 0.074 0.000 0.748 1744 E HN 0.245 nan 8.360 nan 0.000 0.449 1745 I N 0.681 121.267 120.570 0.027 0.000 2.264 1745 I HA -0.298 3.873 4.170 0.000 0.000 0.248 1745 I C 2.363 178.472 176.117 -0.014 0.000 1.111 1745 I CA 0.717 62.055 61.300 0.064 0.000 1.382 1745 I CB -0.194 37.855 38.000 0.081 0.000 1.060 1745 I HN 0.215 nan 8.210 nan 0.000 0.418 1746 M N 0.168 119.667 119.600 -0.168 0.000 2.086 1746 M HA -0.174 4.306 4.480 0.000 0.000 0.261 1746 M C 2.440 178.727 176.300 -0.021 0.000 1.067 1746 M CA 1.878 57.023 55.300 -0.258 0.000 1.116 1746 M CB -1.102 31.084 32.600 -0.689 0.000 1.348 1746 M HN 0.249 nan 8.290 nan 0.000 0.407 1747 L N -0.486 120.769 121.223 0.054 0.000 2.093 1747 L HA -0.142 4.198 4.340 0.000 0.000 0.208 1747 L C 2.663 179.684 176.870 0.252 0.000 1.085 1747 L CA 1.053 56.013 54.840 0.200 0.000 0.755 1747 L CB -1.005 41.206 42.059 0.253 0.000 0.904 1747 L HN 0.259 nan 8.230 nan 0.000 0.435 1748 A N -0.148 122.811 122.820 0.232 0.000 1.969 1748 A HA -0.243 4.077 4.320 0.000 0.000 0.218 1748 A C 2.146 179.859 177.584 0.215 0.000 1.169 1748 A CA 1.159 53.362 52.037 0.275 0.000 0.635 1748 A CB -0.701 18.457 19.000 0.264 0.000 0.810 1748 A HN 0.398 nan 8.150 nan 0.000 0.445 1749 F N 1.341 121.234 119.950 -0.094 0.000 2.102 1749 F HA -0.162 4.365 4.527 0.000 0.000 0.298 1749 F C 2.508 178.297 175.800 -0.019 0.000 1.105 1749 F CA 1.836 59.644 58.000 -0.321 0.000 1.239 1749 F CB -0.494 38.158 39.000 -0.579 0.000 0.991 1749 F HN 0.193 nan 8.300 nan 0.000 0.474 1750 S N -1.053 114.596 115.700 -0.086 0.000 2.370 1750 S HA -0.287 4.183 4.470 0.000 0.000 0.226 1750 S C 2.035 176.578 174.600 -0.094 0.000 1.033 1750 S CA 1.475 59.550 58.200 -0.208 0.000 1.011 1750 S CB -0.810 62.283 63.200 -0.178 0.000 0.852 1750 S HN 0.691 nan 8.310 nan 0.000 0.457 1751 H N -1.638 117.410 119.070 -0.038 0.000 2.357 1751 H HA -0.163 4.393 4.556 0.000 0.000 0.301 1751 H C 2.162 177.558 175.328 0.114 0.000 1.082 1751 H CA 1.432 57.507 56.048 0.045 0.000 1.342 1751 H CB -0.173 29.557 29.762 -0.052 0.000 1.389 1751 H HN 0.575 nan 8.280 nan 0.000 0.511 1752 W N 2.245 123.495 121.300 -0.083 0.000 2.338 1752 W HA -0.235 4.425 4.660 0.000 0.000 0.304 1752 W C 2.714 179.176 176.519 -0.095 0.000 1.212 1752 W CA 2.870 60.153 57.345 -0.104 0.000 1.264 1752 W CB -0.554 28.889 29.460 -0.029 0.000 1.142 1752 W HN 0.272 nan 8.180 nan 0.000 0.512 1753 T N -2.071 112.409 114.554 -0.122 0.000 2.720 1753 T HA -0.381 3.969 4.350 0.000 0.000 0.268 1753 T C 1.687 176.294 174.700 -0.155 0.000 1.037 1753 T CA 1.643 63.594 62.100 -0.247 0.000 1.144 1753 T CB -1.389 67.297 68.868 -0.303 0.000 0.864 1753 T HN 0.362 nan 8.240 nan 0.000 0.444 1754 Y N 2.628 122.835 120.300 -0.156 0.000 2.145 1754 Y HA -0.105 4.445 4.550 0.000 0.000 0.286 1754 Y C 2.589 178.425 175.900 -0.106 0.000 1.145 1754 Y CA 1.900 59.953 58.100 -0.079 0.000 1.148 1754 Y CB -0.277 38.216 38.460 0.054 0.000 0.981 1754 Y HN 0.178 nan 8.280 nan 0.000 0.507 1755 E N -1.027 119.145 120.200 -0.047 0.000 2.072 1755 E HA -0.252 4.098 4.350 0.000 0.000 0.191 1755 E C 2.090 178.511 176.600 -0.298 0.000 0.985 1755 E CA 1.407 57.704 56.400 -0.172 0.000 0.801 1755 E CB -1.094 28.530 29.700 -0.127 0.000 0.750 1755 E HN 0.625 nan 8.360 nan 0.000 0.452 1756 Y N 2.387 122.308 120.300 -0.631 0.000 2.207 1756 Y HA -0.183 4.367 4.550 0.000 0.000 0.287 1756 Y C 2.164 177.803 175.900 -0.435 0.000 1.156 1756 Y CA 2.031 59.704 58.100 -0.712 0.000 1.182 1756 Y CB -0.262 37.336 38.460 -1.436 0.000 0.979 1756 Y HN 0.044 nan 8.280 nan 0.000 0.521 1757 T N -2.108 112.208 114.554 -0.396 0.000 3.235 1757 T HA 0.195 4.545 4.350 0.000 0.000 0.251 1757 T C 0.524 175.024 174.700 -0.333 0.000 1.060 1757 T CA -0.033 61.855 62.100 -0.352 0.000 0.949 1757 T CB -0.530 68.217 68.868 -0.202 0.000 1.020 1757 T HN 0.395 nan 8.240 nan 0.000 0.564 1758 R N 0.372 120.656 120.500 -0.360 0.000 3.525 1758 R HA -0.180 4.160 4.340 0.000 0.000 0.276 1758 R C 1.256 177.309 176.300 -0.412 0.000 1.116 1758 R CA 0.372 56.277 56.100 -0.326 0.000 0.745 1758 R CB -2.312 27.843 30.300 -0.242 0.000 1.185 1758 R HN 0.906 nan 8.270 nan 0.000 0.454 1759 G N -0.316 108.070 108.800 -0.690 0.000 2.162 1759 G HA2 -0.392 3.568 3.960 0.000 0.000 0.260 1759 G HA3 -0.392 3.568 3.960 0.000 0.000 0.260 1759 G C 0.479 175.084 174.900 -0.492 0.000 0.976 1759 G CA 0.783 45.234 45.100 -1.083 0.000 0.655 1759 G HN 0.594 nan 8.290 nan 0.000 0.533 1760 E N -0.873 119.149 120.200 -0.296 0.000 2.170 1760 E HA 0.348 4.698 4.350 0.000 0.000 0.191 1760 E C 1.038 177.623 176.600 -0.025 0.000 0.981 1760 E CA 0.406 56.737 56.400 -0.115 0.000 0.830 1760 E CB 0.063 29.704 29.700 -0.098 0.000 0.775 1760 E HN 0.585 nan 8.360 nan 0.000 0.470 1761 L N 0.746 121.944 121.223 -0.041 0.000 2.371 1761 L HA 0.518 4.858 4.340 0.000 0.000 0.262 1761 L C -1.323 175.572 176.870 0.041 0.000 1.006 1761 L CA -1.274 53.572 54.840 0.011 0.000 0.818 1761 L CB 2.150 44.196 42.059 -0.022 0.000 1.354 1761 L HN -0.005 nan 8.230 nan 0.000 0.415 1762 L N 1.771 122.993 121.223 -0.003 0.000 2.493 1762 L HA 0.602 4.943 4.340 0.000 0.000 0.265 1762 L C -1.344 175.430 176.870 -0.159 0.000 0.954 1762 L CA -0.292 54.509 54.840 -0.065 0.000 0.844 1762 L CB 2.210 44.224 42.059 -0.076 0.000 1.302 1762 L HN 0.236 nan 8.230 nan 0.000 0.405 1763 V N 6.264 126.061 119.914 -0.196 0.000 2.350 1763 V HA 0.515 4.635 4.120 0.000 0.000 0.276 1763 V C 0.245 176.259 176.094 -0.133 0.000 1.028 1763 V CA -0.292 61.928 62.300 -0.134 0.000 0.860 1763 V CB 1.070 32.881 31.823 -0.021 0.000 0.990 1763 V HN 0.685 nan 8.190 nan 0.000 0.453 1764 L N 2.578 123.742 121.223 -0.097 0.000 2.267 1764 L HA 0.672 5.012 4.340 0.000 0.000 0.264 1764 L C 0.280 177.180 176.870 0.051 0.000 1.021 1764 L CA -0.862 53.932 54.840 -0.077 0.000 0.861 1764 L CB 1.192 43.177 42.059 -0.123 0.000 1.443 1764 L HN 0.502 nan 8.230 nan 0.000 0.475 1765 D N 1.133 121.581 120.400 0.080 0.000 2.716 1765 D HA -0.147 4.493 4.640 0.000 0.000 0.239 1765 D C -0.714 175.698 176.300 0.186 0.000 1.125 1765 D CA 0.684 54.762 54.000 0.129 0.000 0.681 1765 D CB -0.829 40.047 40.800 0.125 0.000 1.070 1765 D HN 0.189 nan 8.370 nan 0.000 0.432 1766 L N 0.618 121.965 121.223 0.208 0.000 2.410 1766 L HA 0.225 4.565 4.340 0.000 0.000 0.273 1766 L C 1.033 178.053 176.870 0.251 0.000 1.144 1766 L CA 0.435 55.429 54.840 0.257 0.000 0.863 1766 L CB 0.618 42.824 42.059 0.244 0.000 1.140 1766 L HN 0.180 nan 8.230 nan 0.000 0.463 1767 Q N 2.814 122.704 119.800 0.152 0.000 2.527 1767 Q HA 0.801 5.141 4.340 0.000 0.000 0.280 1767 Q C -0.643 175.149 176.000 -0.347 0.000 0.977 1767 Q CA -0.691 55.053 55.803 -0.099 0.000 0.837 1767 Q CB 2.608 31.344 28.738 -0.003 0.000 1.454 1767 Q HN 0.679 nan 8.270 nan 0.000 0.387 1768 G N -0.012 108.257 108.800 -0.884 0.000 2.441 1768 G HA2 0.314 4.274 3.960 0.000 0.000 0.222 1768 G HA3 0.314 4.274 3.960 0.000 0.000 0.222 1768 G C -1.784 172.699 174.900 -0.694 0.000 1.254 1768 G CA -0.078 44.436 45.100 -0.976 0.000 0.959 1768 G HN 0.754 nan 8.290 nan 0.000 0.474 1769 V N 1.562 121.292 119.914 -0.306 0.000 2.483 1769 V HA 0.704 4.824 4.120 0.000 0.000 0.297 1769 V C 1.251 177.293 176.094 -0.088 0.000 1.027 1769 V CA 0.977 63.188 62.300 -0.149 0.000 0.855 1769 V CB 0.290 32.077 31.823 -0.059 0.000 0.995 1769 V HN 2.663 nan 8.190 nan 0.000 0.424 1770 G N 4.894 113.664 108.800 -0.051 0.000 2.583 1770 G HA2 -0.283 3.677 3.960 0.000 0.000 0.292 1770 G HA3 -0.283 3.677 3.960 0.000 0.000 0.292 1770 G C 0.658 175.478 174.900 -0.132 0.000 1.203 1770 G CA 0.691 45.745 45.100 -0.076 0.000 0.987 1770 G HN 0.979 nan 8.290 nan 0.000 0.554 1771 E N 0.882 120.992 120.200 -0.150 0.000 2.489 1771 E HA 0.101 4.451 4.350 0.000 0.000 0.193 1771 E C 0.207 176.664 176.600 -0.238 0.000 1.057 1771 E CA -0.005 56.269 56.400 -0.210 0.000 0.866 1771 E CB -0.071 29.552 29.700 -0.129 0.000 0.916 1771 E HN 0.404 nan 8.360 nan 0.000 0.500 1772 N N 1.961 120.551 118.700 -0.183 0.000 2.419 1772 N HA 0.276 5.016 4.740 0.000 0.000 0.264 1772 N C -0.611 174.759 175.510 -0.233 0.000 1.031 1772 N CA -0.023 52.914 53.050 -0.188 0.000 0.951 1772 N CB 1.637 40.068 38.487 -0.095 0.000 1.101 1772 N HN 0.103 nan 8.380 nan 0.000 0.488 1773 L N 0.579 121.583 121.223 -0.366 0.000 2.303 1773 L HA 0.668 5.008 4.340 0.000 0.000 0.266 1773 L C 0.634 177.461 176.870 -0.072 0.000 1.011 1773 L CA -0.608 54.006 54.840 -0.376 0.000 0.818 1773 L CB 2.123 43.647 42.059 -0.892 0.000 1.326 1773 L HN 0.368 nan 8.230 nan 0.000 0.435 1774 T N -1.709 112.945 114.554 0.166 0.000 2.769 1774 T HA 0.297 4.648 4.350 0.000 0.000 0.306 1774 T C -1.593 173.322 174.700 0.358 0.000 1.400 1774 T CA -0.362 61.944 62.100 0.343 0.000 1.007 1774 T CB 1.132 70.172 68.868 0.287 0.000 1.392 1774 T HN 0.701 nan 8.240 nan 0.000 0.500 1775 D N 0.896 121.472 120.400 0.293 0.000 2.746 1775 D HA -0.088 4.553 4.640 0.000 0.000 0.236 1775 D C -2.374 174.059 176.300 0.221 0.000 1.129 1775 D CA 0.755 54.893 54.000 0.231 0.000 0.691 1775 D CB -0.747 40.195 40.800 0.236 0.000 1.077 1775 D HN 0.459 nan 8.370 nan 0.000 0.432 1776 P HA 0.289 nan 4.420 nan 0.000 0.276 1776 P C -0.505 176.831 177.300 0.059 0.000 1.261 1776 P CA -0.380 62.806 63.100 0.145 0.000 0.800 1776 P CB 1.095 32.794 31.700 -0.001 0.000 1.066 1777 S N -0.089 115.634 115.700 0.038 0.000 2.596 1777 S HA 0.343 4.813 4.470 0.000 0.000 0.318 1777 S C -0.281 174.281 174.600 -0.063 0.000 1.097 1777 S CA -0.586 57.628 58.200 0.024 0.000 1.080 1777 S CB 0.732 63.965 63.200 0.055 0.000 0.991 1777 S HN 0.163 nan 8.310 nan 0.000 0.471 1778 V N 5.400 125.232 119.914 -0.136 0.000 2.350 1778 V HA 0.436 4.557 4.120 0.000 0.000 0.276 1778 V C -0.236 175.758 176.094 -0.166 0.000 1.028 1778 V CA -0.450 61.655 62.300 -0.325 0.000 0.860 1778 V CB 0.668 31.990 31.823 -0.834 0.000 0.990 1778 V HN 0.759 nan 8.190 nan 0.000 0.453 1779 I N 5.109 125.626 120.570 -0.089 0.000 2.354 1779 I HA 0.391 4.561 4.170 0.000 0.000 0.292 1779 I C 0.429 176.601 176.117 0.091 0.000 0.989 1779 I CA -0.621 60.702 61.300 0.039 0.000 1.188 1779 I CB 1.428 39.438 38.000 0.018 0.000 1.342 1779 I HN 0.429 nan 8.210 nan 0.000 0.457 1780 K N 5.653 126.159 120.400 0.178 0.000 2.171 1780 K HA 0.272 4.593 4.320 0.000 0.000 0.274 1780 K C 0.964 177.633 176.600 0.114 0.000 1.110 1780 K CA -0.172 56.218 56.287 0.172 0.000 0.952 1780 K CB 0.965 33.574 32.500 0.182 0.000 1.309 1780 K HN 0.804 nan 8.250 nan 0.000 0.414 1781 A N 3.152 126.041 122.820 0.114 0.000 2.194 1781 A HA -0.186 4.134 4.320 0.000 0.000 0.220 1781 A C 1.460 179.111 177.584 0.111 0.000 1.162 1781 A CA 1.364 53.483 52.037 0.136 0.000 0.674 1781 A CB -0.137 19.021 19.000 0.262 0.000 0.789 1781 A HN 0.717 nan 8.150 nan 0.000 0.470 1782 E N -0.788 119.459 120.200 0.078 0.000 2.452 1782 E HA 0.054 4.404 4.350 0.000 0.000 0.197 1782 E C 0.080 176.709 176.600 0.048 0.000 1.022 1782 E CA -0.305 56.130 56.400 0.057 0.000 0.890 1782 E CB 0.211 29.931 29.700 0.034 0.000 0.918 1782 E HN 0.506 nan 8.360 nan 0.000 0.496 1783 E N 1.523 121.752 120.200 0.049 0.000 2.373 1783 E HA -0.001 4.349 4.350 0.000 0.000 0.267 1783 E C 0.250 176.869 176.600 0.032 0.000 1.032 1783 E CA 0.214 56.635 56.400 0.034 0.000 0.889 1783 E CB 0.571 30.291 29.700 0.034 0.000 0.984 1783 E HN -0.194 nan 8.360 nan 0.000 0.425 1784 K N 4.055 124.466 120.400 0.020 0.000 2.493 1784 K HA 0.147 4.467 4.320 0.000 0.000 0.207 1784 K C -0.326 176.279 176.600 0.007 0.000 1.033 1784 K CA -0.060 56.238 56.287 0.018 0.000 1.161 1784 K CB -0.014 32.496 32.500 0.016 0.000 0.873 1784 K HN 0.402 nan 8.250 nan 0.000 0.491 1785 R N -1.269 119.233 120.500 0.003 0.000 2.515 1785 R HA 0.318 4.658 4.340 0.000 0.000 0.278 1785 R C 0.038 176.332 176.300 -0.010 0.000 1.107 1785 R CA -0.329 55.764 56.100 -0.012 0.000 0.945 1785 R CB 0.623 30.905 30.300 -0.029 0.000 1.219 1785 R HN -0.268 nan 8.270 nan 0.000 0.434 1786 S N 0.886 116.580 115.700 -0.010 0.000 2.383 1786 S HA -0.204 4.266 4.470 0.000 0.000 0.229 1786 S C 1.895 176.476 174.600 -0.031 0.000 1.030 1786 S CA 1.872 60.071 58.200 -0.002 0.000 1.002 1786 S CB -0.582 62.619 63.200 0.001 0.000 0.829 1786 S HN 0.867 nan 8.310 nan 0.000 0.467 1787 C N 1.798 121.051 119.300 -0.079 0.000 2.403 1787 C HA -0.080 4.380 4.460 0.000 0.000 0.282 1787 C C 1.041 175.950 174.990 -0.135 0.000 1.297 1787 C CA 0.313 59.238 59.018 -0.155 0.000 1.785 1787 C CB -1.163 26.473 27.740 -0.174 0.000 1.963 1787 C HN 0.439 nan 8.230 nan 0.000 0.507 1788 D N -0.743 119.616 120.400 -0.068 0.000 2.623 1788 D HA 0.220 4.860 4.640 0.000 0.000 0.252 1788 D C 1.182 177.491 176.300 0.014 0.000 1.294 1788 D CA 0.021 53.996 54.000 -0.041 0.000 0.824 1788 D CB 0.114 40.884 40.800 -0.049 0.000 1.070 1788 D HN 0.543 nan 8.370 nan 0.000 0.487 1789 M N 0.051 119.675 119.600 0.040 0.000 2.545 1789 M HA 0.060 4.540 4.480 0.000 0.000 0.264 1789 M C 0.227 176.617 176.300 0.151 0.000 1.155 1789 M CA 0.803 56.152 55.300 0.082 0.000 1.162 1789 M CB 1.054 33.692 32.600 0.064 0.000 1.330 1789 M HN -0.250 nan 8.290 nan 0.000 0.479 1790 V N -0.088 119.933 119.914 0.178 0.000 2.667 1790 V HA 0.223 4.343 4.120 0.000 0.000 0.308 1790 V C 0.521 176.843 176.094 0.381 0.000 1.048 1790 V CA -0.734 61.728 62.300 0.270 0.000 0.928 1790 V CB 1.373 33.334 31.823 0.230 0.000 1.004 1790 V HN 0.166 nan 8.190 nan 0.000 0.444 1791 F N 2.152 122.173 119.950 0.119 0.000 2.046 1791 F HA 0.133 4.660 4.527 0.000 0.000 0.297 1791 F C 1.704 177.616 175.800 0.186 0.000 1.123 1791 F CA 1.738 59.815 58.000 0.129 0.000 1.199 1791 F CB -0.519 38.533 39.000 0.087 0.000 0.972 1791 F HN 0.665 nan 8.300 nan 0.000 0.474 1792 G N -2.102 106.932 108.800 0.389 0.000 2.932 1792 G HA2 0.506 4.466 3.960 0.000 0.000 0.283 1792 G HA3 0.506 4.466 3.960 0.000 0.000 0.283 1792 G C -2.797 172.273 174.900 0.283 0.000 1.336 1792 G CA -1.546 43.716 45.100 0.270 0.000 1.056 1792 G HN -0.236 nan 8.290 nan 0.000 0.522 1793 P HA 0.345 nan 4.420 nan 0.000 0.258 1793 P C -0.443 177.022 177.300 0.276 0.000 1.187 1793 P CA 0.644 63.836 63.100 0.154 0.000 0.767 1793 P CB 0.812 32.346 31.700 -0.277 0.000 0.770 1794 A N 3.780 126.794 122.820 0.324 0.000 2.566 1794 A HA 0.388 4.708 4.320 0.000 0.000 0.297 1794 A C -0.838 176.869 177.584 0.205 0.000 1.059 1794 A CA -0.805 51.374 52.037 0.236 0.000 0.691 1794 A CB 0.974 20.093 19.000 0.199 0.000 1.282 1794 A HN 0.475 nan 8.150 nan 0.000 0.401 1795 N N 0.896 119.695 118.700 0.165 0.000 2.448 1795 N HA 0.445 5.185 4.740 0.000 0.000 0.250 1795 N C -1.081 174.492 175.510 0.106 0.000 1.136 1795 N CA 0.003 53.133 53.050 0.132 0.000 0.953 1795 N CB 0.449 39.007 38.487 0.119 0.000 1.251 1795 N HN 0.461 nan 8.380 nan 0.000 0.502 1796 L N 1.064 122.344 121.223 0.096 0.000 2.341 1796 L HA 0.626 4.966 4.340 0.000 0.000 0.267 1796 L C 0.455 177.361 176.870 0.060 0.000 1.009 1796 L CA -0.632 54.254 54.840 0.076 0.000 0.819 1796 L CB 1.982 44.087 42.059 0.078 0.000 1.323 1796 L HN 0.353 nan 8.230 nan 0.000 0.425 1797 G N 0.390 109.222 108.800 0.054 0.000 2.372 1797 G HA2 0.354 4.314 3.960 0.000 0.000 0.323 1797 G HA3 0.354 4.314 3.960 0.000 0.000 0.323 1797 G C 0.234 175.159 174.900 0.042 0.000 1.152 1797 G CA -0.299 44.828 45.100 0.045 0.000 0.906 1797 G HN 0.773 nan 8.290 nan 0.000 0.460 1798 E N 0.908 121.129 120.200 0.034 0.000 2.393 1798 E HA -0.187 4.163 4.350 0.000 0.000 0.201 1798 E C 1.170 177.791 176.600 0.036 0.000 1.025 1798 E CA 1.464 57.884 56.400 0.033 0.000 0.856 1798 E CB 0.279 29.993 29.700 0.024 0.000 0.771 1798 E HN 0.767 nan 8.360 nan 0.000 0.526 1799 D N -0.530 119.893 120.400 0.038 0.000 2.348 1799 D HA 0.044 4.684 4.640 0.000 0.000 0.211 1799 D C 1.677 178.006 176.300 0.049 0.000 0.998 1799 D CA 0.613 54.636 54.000 0.040 0.000 0.873 1799 D CB -0.022 40.800 40.800 0.036 0.000 0.925 1799 D HN 0.093 nan 8.370 nan 0.000 0.524 1800 A N 1.439 124.290 122.820 0.052 0.000 1.882 1800 A HA -0.315 4.005 4.320 0.000 0.000 0.220 1800 A C 1.990 179.617 177.584 0.072 0.000 1.253 1800 A CA 2.378 54.451 52.037 0.060 0.000 0.664 1800 A CB -1.038 17.989 19.000 0.046 0.000 0.838 1800 A HN 0.274 nan 8.150 nan 0.000 0.460 1801 I N -0.018 120.585 120.570 0.054 0.000 2.099 1801 I HA -0.261 3.909 4.170 0.000 0.000 0.239 1801 I C 2.407 178.547 176.117 0.038 0.000 1.066 1801 I CA 2.256 63.582 61.300 0.043 0.000 1.324 1801 I CB -0.659 37.374 38.000 0.054 0.000 1.037 1801 I HN 0.466 nan 8.210 nan 0.000 0.401 1802 K N 1.063 121.484 120.400 0.035 0.000 2.032 1802 K HA -0.250 4.070 4.320 0.000 0.000 0.209 1802 K C 1.980 178.589 176.600 0.016 0.000 1.048 1802 K CA 2.251 58.549 56.287 0.019 0.000 0.927 1802 K CB -0.373 32.142 32.500 0.025 0.000 0.712 1802 K HN 0.448 nan 8.250 nan 0.000 0.441 1803 N N -0.545 118.181 118.700 0.043 0.000 2.084 1803 N HA -0.177 4.563 4.740 0.000 0.000 0.190 1803 N C 1.770 177.314 175.510 0.057 0.000 1.030 1803 N CA 1.282 54.361 53.050 0.048 0.000 0.849 1803 N CB -0.207 38.321 38.487 0.068 0.000 1.012 1803 N HN 0.142 nan 8.380 nan 0.000 0.423 1804 F N 2.303 122.221 119.950 -0.052 0.000 2.102 1804 F HA -0.066 4.461 4.527 0.000 0.000 0.298 1804 F C 2.205 177.953 175.800 -0.086 0.000 1.105 1804 F CA 1.365 59.324 58.000 -0.068 0.000 1.239 1804 F CB -0.089 38.836 39.000 -0.125 0.000 0.991 1804 F HN -0.112 nan 8.300 nan 0.000 0.474 1805 R N -0.020 120.356 120.500 -0.207 0.000 2.096 1805 R HA -0.102 4.238 4.340 0.000 0.000 0.235 1805 R C 2.395 178.560 176.300 -0.226 0.000 1.127 1805 R CA 1.191 57.117 56.100 -0.290 0.000 0.968 1805 R CB -0.804 29.391 30.300 -0.175 0.000 0.861 1805 R HN 0.390 nan 8.270 nan 0.000 0.440 1806 A N 1.353 124.088 122.820 -0.141 0.000 1.897 1806 A HA -0.123 4.197 4.320 0.000 0.000 0.215 1806 A C 1.820 179.336 177.584 -0.113 0.000 1.181 1806 A CA 1.175 53.153 52.037 -0.098 0.000 0.620 1806 A CB -0.036 18.935 19.000 -0.048 0.000 0.821 1806 A HN 0.170 nan 8.150 nan 0.000 0.443 1807 K N -1.088 119.237 120.400 -0.125 0.000 2.166 1807 K HA 0.030 4.350 4.320 0.000 0.000 0.201 1807 K C 0.764 177.276 176.600 -0.146 0.000 1.052 1807 K CA 0.309 56.537 56.287 -0.097 0.000 0.969 1807 K CB -0.160 32.322 32.500 -0.029 0.000 0.761 1807 K HN 0.633 nan 8.250 nan 0.000 0.459 1808 H N 1.450 120.249 119.070 -0.452 0.000 3.092 1808 H HA -0.119 4.438 4.556 0.000 0.000 0.332 1808 H C -0.698 174.493 175.328 -0.229 0.000 1.029 1808 H CA 0.661 56.402 56.048 -0.511 0.000 1.376 1808 H CB 0.196 29.255 29.762 -1.172 0.000 1.329 1808 H HN 0.108 nan 8.280 nan 0.000 0.598 1809 H N 6.055 124.591 119.070 -0.889 0.000 2.708 1809 H HA 0.252 4.809 4.556 0.000 0.000 0.320 1809 H C -0.534 174.325 175.328 -0.782 0.000 0.991 1809 H CA -0.903 54.747 56.048 -0.662 0.000 1.243 1809 H CB 0.122 29.719 29.762 -0.275 0.000 1.446 1809 H HN 0.649 nan 8.280 nan 0.000 0.502 1810 C N 5.344 124.060 119.300 -0.973 0.000 2.679 1810 C HA 0.056 4.516 4.460 0.000 0.000 0.417 1810 C C 0.770 175.563 174.990 -0.328 0.000 1.302 1810 C CA -0.068 58.706 59.018 -0.407 0.000 1.973 1810 C CB -0.825 26.823 27.740 -0.153 0.000 2.715 1810 C HN 0.898 nan 8.230 nan 0.000 0.628 1811 N N -0.138 118.547 118.700 -0.025 0.000 2.966 1811 N HA 0.358 5.098 4.740 0.000 0.000 0.314 1811 N C 0.610 176.157 175.510 0.062 0.000 1.397 1811 N CA -0.203 52.869 53.050 0.036 0.000 0.776 1811 N CB 0.205 38.760 38.487 0.114 0.000 1.576 1811 N HN 0.491 nan 8.380 nan 0.000 0.592 1812 S N -1.589 114.152 115.700 0.068 0.000 2.420 1812 S HA -0.248 4.222 4.470 0.000 0.000 0.237 1812 S C 1.791 176.437 174.600 0.077 0.000 1.023 1812 S CA 1.016 59.253 58.200 0.063 0.000 0.991 1812 S CB -1.069 62.165 63.200 0.057 0.000 0.792 1812 S HN 0.669 nan 8.310 nan 0.000 0.488 1813 C N 0.757 120.118 119.300 0.102 0.000 2.486 1813 C HA 0.070 4.530 4.460 0.000 0.000 0.279 1813 C C 2.974 178.050 174.990 0.144 0.000 1.302 1813 C CA 0.562 59.652 59.018 0.120 0.000 1.720 1813 C CB -1.751 26.078 27.740 0.147 0.000 2.030 1813 C HN 0.783 nan 8.230 nan 0.000 0.490 1814 C N 0.321 119.725 119.300 0.173 0.000 2.413 1814 C HA -0.099 4.361 4.460 0.000 0.000 0.276 1814 C C 2.797 177.867 174.990 0.133 0.000 1.248 1814 C CA 1.298 60.436 59.018 0.201 0.000 1.742 1814 C CB -1.587 26.330 27.740 0.295 0.000 2.017 1814 C HN 0.641 nan 8.230 nan 0.000 0.481 1815 R N 0.595 121.155 120.500 0.099 0.000 2.090 1815 R HA -0.047 4.293 4.340 0.000 0.000 0.228 1815 R C 2.277 178.614 176.300 0.062 0.000 1.110 1815 R CA 1.024 57.166 56.100 0.070 0.000 0.973 1815 R CB -0.161 30.169 30.300 0.049 0.000 0.869 1815 R HN 0.527 nan 8.270 nan 0.000 0.440 1816 K N 0.231 120.669 120.400 0.063 0.000 2.097 1816 K HA -0.098 4.222 4.320 0.000 0.000 0.206 1816 K C 1.516 178.145 176.600 0.049 0.000 1.049 1816 K CA 1.083 57.398 56.287 0.046 0.000 0.933 1816 K CB -0.019 32.505 32.500 0.039 0.000 0.717 1816 K HN 0.178 nan 8.250 nan 0.000 0.442 1817 L N 0.677 121.949 121.223 0.081 0.000 2.599 1817 L HA 0.019 4.359 4.340 0.000 0.000 0.230 1817 L C 0.129 177.061 176.870 0.103 0.000 1.141 1817 L CA 0.274 55.179 54.840 0.109 0.000 0.877 1817 L CB -0.156 42.021 42.059 0.197 0.000 1.009 1817 L HN 0.134 nan 8.230 nan 0.000 0.447 1818 K N 0.680 121.125 120.400 0.074 0.000 3.071 1818 K HA -0.182 4.138 4.320 0.000 0.000 0.265 1818 K C -0.361 176.271 176.600 0.054 0.000 1.060 1818 K CA 0.364 56.688 56.287 0.060 0.000 0.767 1818 K CB -1.755 30.777 32.500 0.053 0.000 1.241 1818 K HN 0.313 nan 8.250 nan 0.000 0.486 1819 L N 1.062 122.310 121.223 0.042 0.000 2.331 1819 L HA 0.280 4.620 4.340 0.000 0.000 0.278 1819 L C -1.597 175.314 176.870 0.069 0.000 1.106 1819 L CA -2.018 52.802 54.840 -0.032 0.000 0.824 1819 L CB 0.179 42.064 42.059 -0.290 0.000 1.142 1819 L HN -0.093 nan 8.230 nan 0.000 0.443 1820 P HA 0.102 nan 4.420 nan 0.000 0.274 1820 P C -1.018 176.421 177.300 0.232 0.000 1.246 1820 P CA -0.581 62.599 63.100 0.133 0.000 0.795 1820 P CB 0.505 32.264 31.700 0.098 0.000 1.006 1821 D N -0.091 120.396 120.400 0.145 0.000 2.425 1821 D HA 0.021 4.661 4.640 0.000 0.000 0.247 1821 D C 1.020 177.378 176.300 0.097 0.000 1.147 1821 D CA 0.153 54.215 54.000 0.105 0.000 0.879 1821 D CB 0.247 41.070 40.800 0.039 0.000 1.179 1821 D HN 0.239 nan 8.370 nan 0.000 0.456 1822 L N 3.098 124.335 121.223 0.023 0.000 2.362 1822 L HA -0.085 4.255 4.340 0.000 0.000 0.219 1822 L C 1.913 178.767 176.870 -0.026 0.000 1.134 1822 L CA 0.885 55.715 54.840 -0.017 0.000 0.807 1822 L CB -0.176 41.744 42.059 -0.233 0.000 0.927 1822 L HN 0.459 nan 8.230 nan 0.000 0.447 1823 K N 0.046 120.427 120.400 -0.032 0.000 2.305 1823 K HA -0.023 4.297 4.320 0.000 0.000 0.199 1823 K C 0.925 177.526 176.600 0.002 0.000 1.047 1823 K CA -0.140 56.132 56.287 -0.026 0.000 0.976 1823 K CB 0.028 32.505 32.500 -0.037 0.000 0.765 1823 K HN 0.309 nan 8.250 nan 0.000 0.474 1824 R N 1.588 122.099 120.500 0.018 0.000 2.919 1824 R HA -0.057 4.283 4.340 0.000 0.000 0.271 1824 R C -0.246 176.066 176.300 0.020 0.000 0.995 1824 R CA 0.041 56.155 56.100 0.024 0.000 1.158 1824 R CB 0.040 30.361 30.300 0.034 0.000 1.071 1824 R HN -0.155 nan 8.270 nan 0.000 0.476 1825 N N 0.216 118.929 118.700 0.022 0.000 2.488 1825 N HA 0.002 4.742 4.740 0.000 0.000 0.274 1825 N C -0.211 175.280 175.510 -0.032 0.000 1.111 1825 N CA -0.229 52.834 53.050 0.023 0.000 0.974 1825 N CB 1.062 39.585 38.487 0.060 0.000 1.089 1825 N HN 0.499 nan 8.380 nan 0.000 0.465 1826 D N 2.017 122.329 120.400 -0.147 0.000 2.312 1826 D HA -0.104 4.536 4.640 0.000 0.000 0.211 1826 D C 0.267 176.306 176.300 -0.435 0.000 0.964 1826 D CA 1.090 54.890 54.000 -0.333 0.000 0.877 1826 D CB 0.225 40.718 40.800 -0.511 0.000 0.924 1826 D HN 0.622 nan 8.370 nan 0.000 0.515 1827 Y N 0.018 120.329 120.300 0.018 0.000 2.507 1827 Y HA 0.182 4.732 4.550 0.000 0.000 0.254 1827 Y C 1.131 177.036 175.900 0.008 0.000 1.171 1827 Y CA -0.100 58.005 58.100 0.009 0.000 1.238 1827 Y CB 0.270 38.734 38.460 0.008 0.000 1.148 1827 Y HN -0.278 nan 8.280 nan 0.000 0.525 1828 T N 0.000 114.614 114.554 0.099 0.000 3.816 1828 T HA 0.000 4.350 4.350 0.000 0.000 0.228 1828 T CA 0.000 62.142 62.100 0.069 0.000 1.349 1828 T CB 0.000 68.901 68.868 0.055 0.000 0.612 1828 T HN 0.000 nan 8.240 nan 0.000 0.658