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 1kf9_1_F DATA FIRST_RESID 1533 DATA SEQUENCE PKFTKcRSPE RETFScHWTX XXXXXXXXXX XIQLFYTRRX XXXXXQEWKE DATA SEQUENCE cPDYVSAGEN ScYFNSSFTS IWIPYcIKLT SNGGTVDEKc FSVDEIVQPD DATA SEQUENCE PPIALNWTLL NVSLTGIHAD IQVRWEAPRN ADIQKGWMVL EYELQYKEVN DATA SEQUENCE ETKWKMMDPI LTTSVPVYSL KVDKEYEVRV RSKQRNSGNY GEFSEVLYVT DATA SEQUENCE LP 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 1533 P HA 0.000 nan 4.420 nan 0.000 0.216 1533 P C 0.000 177.256 177.300 -0.073 0.000 1.155 1533 P CA 0.000 63.035 63.100 -0.108 0.000 0.800 1533 P CB 0.000 31.668 31.700 -0.053 0.000 0.726 1534 K N 1.053 121.454 120.400 0.002 0.000 2.572 1534 K HA 0.585 4.901 4.320 -0.006 0.000 0.244 1534 K C -0.846 175.895 176.600 0.235 0.000 0.965 1534 K CA -0.435 55.911 56.287 0.097 0.000 0.943 1534 K CB 0.256 32.825 32.500 0.115 0.000 1.154 1534 K HN -0.079 nan 8.250 nan 0.000 0.447 1535 F N 1.964 122.044 119.950 0.218 0.000 2.541 1535 F HA 0.141 4.665 4.527 -0.005 0.000 0.378 1535 F C 2.027 177.969 175.800 0.236 0.000 1.068 1535 F CA 0.663 58.848 58.000 0.308 0.000 1.199 1535 F CB 1.628 40.774 39.000 0.242 0.000 1.091 1535 F HN 0.699 nan 8.300 nan 0.000 0.555 1536 T N 2.891 117.731 114.554 0.476 0.000 2.814 1536 T HA 0.056 4.403 4.350 -0.006 0.000 0.254 1536 T C 0.195 175.005 174.700 0.185 0.000 1.037 1536 T CA 0.837 63.094 62.100 0.261 0.000 1.143 1536 T CB -0.051 68.927 68.868 0.183 0.000 0.866 1536 T HN 0.615 nan 8.240 nan 0.000 0.431 1537 K N -0.441 120.071 120.400 0.187 0.000 2.636 1537 K HA 0.370 4.687 4.320 -0.006 0.000 0.268 1537 K C -2.112 174.519 176.600 0.051 0.000 0.958 1537 K CA -0.850 55.482 56.287 0.074 0.000 0.875 1537 K CB 0.619 33.142 32.500 0.038 0.000 1.382 1537 K HN 0.180 nan 8.250 nan 0.000 0.405 1538 c N 2.488 121.025 118.600 -0.105 0.000 2.435 1538 c HA 0.838 5.404 4.570 -0.006 0.000 0.333 1538 c C -0.769 173.234 174.090 -0.145 0.000 1.202 1538 c CA -0.511 55.714 56.329 -0.173 0.000 1.830 1538 c CB 0.870 43.063 42.510 -0.528 0.000 2.326 1538 c HN 0.999 nan 8.230 nan 0.000 0.507 1539 R N 0.768 121.245 120.500 -0.039 0.000 2.604 1539 R HA 0.612 4.949 4.340 -0.006 0.000 0.261 1539 R C -1.594 174.724 176.300 0.029 0.000 1.080 1539 R CA -0.156 55.920 56.100 -0.039 0.000 0.917 1539 R CB 1.182 31.468 30.300 -0.024 0.000 1.252 1539 R HN 0.581 nan 8.270 nan 0.000 0.456 1540 S N 2.842 118.526 115.700 -0.027 0.000 2.474 1540 S HA 0.439 4.905 4.470 -0.006 0.000 0.321 1540 S C -1.791 172.787 174.600 -0.037 0.000 1.080 1540 S CA -1.975 56.221 58.200 -0.006 0.000 1.106 1540 S CB 1.563 64.715 63.200 -0.080 0.000 0.984 1540 S HN 0.662 nan 8.310 nan 0.000 0.464 1541 P HA 0.033 nan 4.420 nan 0.000 0.227 1541 P C 0.515 177.802 177.300 -0.022 0.000 1.161 1541 P CA 0.777 63.871 63.100 -0.010 0.000 0.788 1541 P CB 0.254 31.967 31.700 0.023 0.000 0.822 1542 E N -0.876 119.311 120.200 -0.021 0.000 2.702 1542 E HA 0.123 4.469 4.350 -0.006 0.000 0.225 1542 E C 0.829 177.393 176.600 -0.060 0.000 0.942 1542 E CA -0.294 56.091 56.400 -0.025 0.000 1.210 1542 E CB 0.025 29.735 29.700 0.016 0.000 1.143 1542 E HN -0.102 nan 8.360 nan 0.000 0.544 1543 R N 0.064 120.502 120.500 -0.103 0.000 3.840 1543 R HA -0.168 4.168 4.340 -0.006 0.000 0.464 1543 R C 0.238 176.469 176.300 -0.113 0.000 0.986 1543 R CA 1.782 57.773 56.100 -0.182 0.000 1.305 1543 R CB -1.239 28.889 30.300 -0.287 0.000 1.950 1543 R HN 0.359 nan 8.270 nan 0.000 0.526 1544 E N -0.451 119.737 120.200 -0.020 0.000 2.465 1544 E HA 0.061 4.407 4.350 -0.006 0.000 0.209 1544 E C 0.447 177.071 176.600 0.039 0.000 0.951 1544 E CA 0.864 57.284 56.400 0.034 0.000 0.997 1544 E CB 1.020 30.764 29.700 0.074 0.000 1.025 1544 E HN 0.470 nan 8.360 nan 0.000 0.500 1545 T N -1.049 113.531 114.554 0.044 0.000 2.816 1545 T HA 0.639 4.986 4.350 -0.006 0.000 0.299 1545 T C -1.030 173.770 174.700 0.166 0.000 1.230 1545 T CA -1.042 61.104 62.100 0.076 0.000 1.007 1545 T CB 1.624 70.493 68.868 0.002 0.000 1.289 1545 T HN 0.158 nan 8.240 nan 0.000 0.508 1546 F N -0.982 118.880 119.950 -0.147 0.000 2.741 1546 F HA 0.819 5.342 4.527 -0.006 0.000 0.311 1546 F C -1.126 174.674 175.800 -0.001 0.000 1.149 1546 F CA -0.757 57.169 58.000 -0.124 0.000 0.930 1546 F CB 1.309 40.156 39.000 -0.254 0.000 1.312 1546 F HN 1.000 nan 8.300 nan 0.000 0.450 1547 S N 1.046 116.630 115.700 -0.192 0.000 2.569 1547 S HA 0.830 5.297 4.470 -0.006 0.000 0.280 1547 S C -1.660 172.826 174.600 -0.191 0.000 1.111 1547 S CA -0.626 57.429 58.200 -0.241 0.000 0.887 1547 S CB 1.526 64.662 63.200 -0.106 0.000 1.095 1547 S HN 1.023 nan 8.310 nan 0.000 0.476 1548 c N 3.065 121.537 118.600 -0.215 0.000 2.455 1548 c HA 0.766 5.332 4.570 -0.006 0.000 0.320 1548 c C -0.377 173.559 174.090 -0.257 0.000 1.226 1548 c CA -0.420 55.865 56.329 -0.073 0.000 1.569 1548 c CB 0.654 43.248 42.510 0.140 0.000 2.200 1548 c HN 0.963 nan 8.230 nan 0.000 0.491 1549 H N 0.325 119.436 119.070 0.068 0.000 2.834 1549 H HA 0.608 5.161 4.556 -0.006 0.000 0.369 1549 H C -0.920 174.550 175.328 0.238 0.000 1.174 1549 H CA -0.152 55.801 56.048 -0.158 0.000 1.165 1549 H CB 2.172 31.842 29.762 -0.153 0.000 1.820 1549 H HN 0.904 nan 8.280 nan 0.000 0.558 1550 W N -0.529 120.969 121.300 0.331 0.000 2.923 1550 W HA 0.503 5.159 4.660 -0.006 0.000 0.373 1550 W C -1.048 175.549 176.519 0.130 0.000 1.205 1550 W CA -0.921 56.563 57.345 0.231 0.000 1.180 1550 W CB -0.045 29.497 29.460 0.136 0.000 1.477 1550 W HN 0.618 nan 8.180 nan 0.000 0.581 1565 Q N 1.574 121.320 119.800 -0.090 0.000 2.333 1565 Q HA 0.968 5.305 4.340 -0.006 0.000 0.266 1565 Q C -0.582 175.380 176.000 -0.064 0.000 1.053 1565 Q CA -0.901 54.919 55.803 0.028 0.000 0.890 1565 Q CB 3.196 31.976 28.738 0.071 0.000 1.337 1565 Q HN 0.912 nan 8.270 nan 0.000 0.474 1566 L N 0.323 121.541 121.223 -0.008 0.000 2.386 1566 L HA 0.664 5.000 4.340 -0.006 0.000 0.271 1566 L C -1.849 174.977 176.870 -0.072 0.000 0.993 1566 L CA -0.444 54.427 54.840 0.051 0.000 0.819 1566 L CB 1.055 43.246 42.059 0.220 0.000 1.294 1566 L HN 0.517 nan 8.230 nan 0.000 0.414 1567 F N 4.159 124.289 119.950 0.301 0.000 2.520 1567 F HA 0.584 5.107 4.527 -0.006 0.000 0.322 1567 F C -0.593 175.576 175.800 0.615 0.000 1.103 1567 F CA -0.416 57.791 58.000 0.346 0.000 0.926 1567 F CB 1.811 40.957 39.000 0.244 0.000 1.154 1567 F HN 0.478 nan 8.300 nan 0.000 0.453 1568 Y N -0.409 120.257 120.300 0.609 0.000 2.570 1568 Y HA 0.883 5.429 4.550 -0.006 0.000 0.345 1568 Y C -0.708 175.182 175.900 -0.017 0.000 1.014 1568 Y CA -1.193 57.127 58.100 0.366 0.000 1.063 1568 Y CB 1.888 40.583 38.460 0.391 0.000 1.272 1568 Y HN 0.594 nan 8.280 nan 0.000 0.477 1569 T N 1.670 116.121 114.554 -0.172 0.000 2.792 1569 T HA 0.703 5.049 4.350 -0.006 0.000 0.303 1569 T C -1.359 173.094 174.700 -0.411 0.000 1.310 1569 T CA -0.993 60.806 62.100 -0.502 0.000 1.007 1569 T CB 1.297 69.408 68.868 -1.262 0.000 1.335 1569 T HN 0.920 nan 8.240 nan 0.000 0.504 1570 R N -0.162 120.080 120.500 -0.430 0.000 2.947 1570 R HA 0.982 5.318 4.340 -0.006 0.000 0.253 1570 R C -0.457 175.650 176.300 -0.322 0.000 1.208 1570 R CA -1.179 54.629 56.100 -0.487 0.000 1.012 1570 R CB 0.652 30.596 30.300 -0.595 0.000 1.267 1570 R HN 0.767 nan 8.270 nan 0.000 0.473 1579 E N 1.371 121.491 120.200 -0.133 0.000 2.055 1579 E HA 0.283 4.630 4.350 -0.006 0.000 0.274 1579 E C -1.456 175.024 176.600 -0.200 0.000 0.949 1579 E CA -0.508 55.838 56.400 -0.091 0.000 0.775 1579 E CB 0.659 30.319 29.700 -0.068 0.000 1.097 1579 E HN 0.445 nan 8.360 nan 0.000 0.404 1580 W N 3.924 125.180 121.300 -0.073 0.000 2.316 1580 W HA 0.342 4.999 4.660 -0.005 0.000 0.321 1580 W C 0.372 176.836 176.519 -0.093 0.000 1.203 1580 W CA -0.294 57.001 57.345 -0.083 0.000 1.214 1580 W CB 1.174 30.584 29.460 -0.083 0.000 1.169 1580 W HN 0.343 nan 8.180 nan 0.000 0.561 1581 K N 1.529 121.927 120.400 -0.004 0.000 2.443 1581 K HA 0.315 4.631 4.320 -0.006 0.000 0.251 1581 K C -1.068 175.464 176.600 -0.113 0.000 0.972 1581 K CA -0.865 55.318 56.287 -0.174 0.000 0.833 1581 K CB 1.918 34.031 32.500 -0.646 0.000 1.317 1581 K HN 0.474 nan 8.250 nan 0.000 0.441 1582 E N 1.213 121.359 120.200 -0.090 0.000 2.248 1582 E HA 0.169 4.516 4.350 -0.006 0.000 0.272 1582 E C -0.926 175.539 176.600 -0.226 0.000 1.008 1582 E CA -0.733 55.438 56.400 -0.381 0.000 0.856 1582 E CB 1.215 30.655 29.700 -0.433 0.000 1.120 1582 E HN 0.641 nan 8.360 nan 0.000 0.397 1583 c N 6.377 124.766 118.600 -0.353 0.000 2.271 1583 c HA 0.038 4.604 4.570 -0.006 0.000 0.397 1583 c C -1.379 172.401 174.090 -0.517 0.000 1.533 1583 c CA -0.982 55.034 56.329 -0.522 0.000 1.433 1583 c CB -0.322 41.531 42.510 -1.094 0.000 2.511 1583 c HN 0.666 nan 8.230 nan 0.000 0.610 1584 P HA 0.112 nan 4.420 nan 0.000 0.236 1584 P C -0.216 176.971 177.300 -0.189 0.000 1.177 1584 P CA 1.197 64.131 63.100 -0.275 0.000 0.773 1584 P CB 0.083 31.565 31.700 -0.363 0.000 0.878 1585 D N -1.541 118.660 120.400 -0.331 0.000 2.478 1585 D HA 0.121 4.758 4.640 -0.006 0.000 0.240 1585 D C -0.516 175.650 176.300 -0.223 0.000 1.364 1585 D CA -0.536 53.373 54.000 -0.152 0.000 0.987 1585 D CB 0.743 41.567 40.800 0.039 0.000 1.328 1585 D HN -0.194 nan 8.370 nan 0.000 0.584 1586 Y N 1.786 122.054 120.300 -0.055 0.000 2.509 1586 Y HA 0.027 4.574 4.550 -0.005 0.000 0.270 1586 Y C 1.875 177.739 175.900 -0.060 0.000 1.103 1586 Y CA 0.404 58.480 58.100 -0.040 0.000 1.278 1586 Y CB 0.489 38.948 38.460 -0.001 0.000 1.087 1586 Y HN 0.383 nan 8.280 nan 0.000 0.542 1587 V N -1.953 118.009 119.914 0.080 0.000 2.391 1587 V HA -0.114 4.003 4.120 -0.006 0.000 0.237 1587 V C 2.118 178.161 176.094 -0.086 0.000 1.046 1587 V CA 1.947 64.248 62.300 0.002 0.000 1.053 1587 V CB -0.493 31.331 31.823 0.001 0.000 0.704 1587 V HN 0.235 nan 8.190 nan 0.000 0.475 1588 S N 0.792 116.399 115.700 -0.155 0.000 2.414 1588 S HA -0.274 4.192 4.470 -0.006 0.000 0.241 1588 S C 1.671 176.051 174.600 -0.367 0.000 1.079 1588 S CA 2.152 60.147 58.200 -0.343 0.000 1.087 1588 S CB -0.743 62.073 63.200 -0.640 0.000 0.927 1588 S HN 1.044 nan 8.310 nan 0.000 0.456 1589 A N 0.296 122.958 122.820 -0.262 0.000 2.411 1589 A HA 0.566 4.883 4.320 -0.006 0.000 0.251 1589 A C 1.065 178.615 177.584 -0.056 0.000 1.317 1589 A CA 0.681 52.631 52.037 -0.145 0.000 0.904 1589 A CB -1.027 17.922 19.000 -0.084 0.000 0.993 1589 A HN 0.953 nan 8.150 nan 0.000 0.504 1590 G N -0.525 108.233 108.800 -0.070 0.000 2.527 1590 G HA2 -0.077 3.879 3.960 -0.006 0.000 0.227 1590 G HA3 -0.077 3.879 3.960 -0.006 0.000 0.227 1590 G C -0.740 174.134 174.900 -0.043 0.000 1.291 1590 G CA -0.278 44.800 45.100 -0.037 0.000 0.904 1590 G HN 0.347 nan 8.290 nan 0.000 0.577 1591 E N 1.014 121.189 120.200 -0.042 0.000 2.202 1591 E HA 0.578 4.924 4.350 -0.006 0.000 0.272 1591 E C 0.573 177.083 176.600 -0.149 0.000 0.951 1591 E CA -0.586 55.779 56.400 -0.058 0.000 0.813 1591 E CB 1.073 30.753 29.700 -0.034 0.000 1.151 1591 E HN 0.655 nan 8.360 nan 0.000 0.398 1592 N N 0.284 118.863 118.700 -0.201 0.000 2.738 1592 N HA -0.190 4.547 4.740 -0.006 0.000 0.249 1592 N C -1.451 173.315 175.510 -1.240 0.000 1.047 1592 N CA 1.282 53.962 53.050 -0.616 0.000 0.707 1592 N CB -0.979 37.237 38.487 -0.453 0.000 0.937 1592 N HN 0.429 nan 8.380 nan 0.000 0.545 1593 S N -1.954 113.216 115.700 -0.883 0.000 2.543 1593 S HA 0.552 5.018 4.470 -0.006 0.000 0.273 1593 S C -0.701 173.666 174.600 -0.389 0.000 1.152 1593 S CA -0.779 56.910 58.200 -0.851 0.000 0.910 1593 S CB 1.468 64.260 63.200 -0.681 0.000 1.105 1593 S HN 0.383 nan 8.310 nan 0.000 0.465 1594 c N 4.951 123.386 118.600 -0.275 0.000 2.303 1594 c HA 0.748 5.314 4.570 -0.006 0.000 0.326 1594 c C -0.690 173.120 174.090 -0.466 0.000 1.285 1594 c CA -0.445 55.710 56.329 -0.290 0.000 1.675 1594 c CB -0.589 41.829 42.510 -0.153 0.000 2.289 1594 c HN 0.919 nan 8.230 nan 0.000 0.512 1595 Y N 5.523 125.429 120.300 -0.657 0.000 2.341 1595 Y HA 0.678 5.224 4.550 -0.005 0.000 0.337 1595 Y C -1.214 174.263 175.900 -0.705 0.000 1.014 1595 Y CA -0.883 56.894 58.100 -0.539 0.000 1.111 1595 Y CB 0.607 38.892 38.460 -0.292 0.000 1.194 1595 Y HN 0.655 nan 8.280 nan 0.000 0.462 1596 F N 6.533 125.896 119.950 -0.977 0.000 2.382 1596 F HA 0.300 4.824 4.527 -0.006 0.000 0.361 1596 F C 0.169 175.521 175.800 -0.746 0.000 1.109 1596 F CA -1.227 56.367 58.000 -0.677 0.000 1.031 1596 F CB 0.406 39.025 39.000 -0.635 0.000 1.234 1596 F HN 0.603 nan 8.300 nan 0.000 0.445 1597 N N 0.269 118.744 118.700 -0.375 0.000 2.240 1597 N HA -0.089 4.648 4.740 -0.006 0.000 0.250 1597 N C 1.425 176.899 175.510 -0.059 0.000 1.316 1597 N CA 0.486 53.400 53.050 -0.228 0.000 0.894 1597 N CB -0.209 38.284 38.487 0.011 0.000 1.101 1597 N HN 0.468 nan 8.380 nan 0.000 0.491 1598 S N -1.932 113.754 115.700 -0.023 0.000 2.474 1598 S HA -0.151 4.315 4.470 -0.006 0.000 0.235 1598 S C 1.760 176.345 174.600 -0.025 0.000 0.997 1598 S CA 1.034 59.238 58.200 0.007 0.000 0.949 1598 S CB -0.888 62.327 63.200 0.025 0.000 0.766 1598 S HN 0.714 nan 8.310 nan 0.000 0.517 1599 S N 0.099 115.709 115.700 -0.149 0.000 2.428 1599 S HA 0.102 4.569 4.470 -0.006 0.000 0.230 1599 S C 1.061 175.449 174.600 -0.353 0.000 1.014 1599 S CA 0.391 58.397 58.200 -0.323 0.000 0.957 1599 S CB -0.653 62.197 63.200 -0.584 0.000 0.784 1599 S HN 0.534 nan 8.310 nan 0.000 0.499 1600 F N 1.911 121.936 119.950 0.127 0.000 2.695 1600 F HA 0.388 4.911 4.527 -0.006 0.000 0.303 1600 F C 0.488 176.427 175.800 0.231 0.000 1.091 1600 F CA -0.332 57.778 58.000 0.184 0.000 1.300 1600 F CB 0.041 39.168 39.000 0.211 0.000 1.071 1600 F HN 0.050 nan 8.300 nan 0.000 0.578 1601 T N 0.264 114.979 114.554 0.270 0.000 2.770 1601 T HA 0.461 4.807 4.350 -0.006 0.000 0.297 1601 T C -0.099 174.673 174.700 0.120 0.000 0.997 1601 T CA -0.464 61.740 62.100 0.174 0.000 0.949 1601 T CB 1.271 70.216 68.868 0.129 0.000 0.941 1601 T HN 0.059 nan 8.240 nan 0.000 0.457 1602 S N 2.503 118.277 115.700 0.123 0.000 2.548 1602 S HA 0.568 5.035 4.470 -0.006 0.000 0.286 1602 S C 0.523 175.065 174.600 -0.096 0.000 1.098 1602 S CA -0.822 57.437 58.200 0.099 0.000 0.930 1602 S CB 1.432 64.776 63.200 0.239 0.000 1.070 1602 S HN 0.577 nan 8.310 nan 0.000 0.480 1603 I N 2.521 122.838 120.570 -0.420 0.000 3.427 1603 I HA 0.272 4.438 4.170 -0.006 0.000 0.288 1603 I C 0.755 176.518 176.117 -0.589 0.000 1.249 1603 I CA 0.130 61.040 61.300 -0.650 0.000 1.421 1603 I CB 0.076 37.536 38.000 -0.900 0.000 1.086 1603 I HN 0.809 nan 8.210 nan 0.000 0.448 1604 W N 1.509 122.839 121.300 0.051 0.000 2.474 1604 W HA 0.117 4.775 4.660 -0.003 0.000 0.319 1604 W C 1.045 177.558 176.519 -0.010 0.000 1.165 1604 W CA 0.017 57.377 57.345 0.025 0.000 1.356 1604 W CB -0.817 28.664 29.460 0.034 0.000 1.172 1604 W HN -0.184 nan 8.180 nan 0.000 0.478 1605 I N 1.855 122.552 120.570 0.212 0.000 2.471 1605 I HA 0.264 4.430 4.170 -0.006 0.000 0.286 1605 I C -1.935 174.156 176.117 -0.044 0.000 1.079 1605 I CA -2.353 58.969 61.300 0.037 0.000 1.398 1605 I CB 0.082 38.062 38.000 -0.033 0.000 1.403 1605 I HN -0.287 nan 8.210 nan 0.000 0.530 1606 P HA 0.105 nan 4.420 nan 0.000 0.270 1606 P C -1.435 175.723 177.300 -0.237 0.000 1.223 1606 P CA 0.447 63.478 63.100 -0.116 0.000 0.785 1606 P CB 0.364 31.983 31.700 -0.135 0.000 0.923 1607 Y N -0.875 119.010 120.300 -0.691 0.000 2.485 1607 Y HA 0.431 4.977 4.550 -0.006 0.000 0.345 1607 Y C 0.212 175.627 175.900 -0.808 0.000 0.998 1607 Y CA -0.569 57.054 58.100 -0.796 0.000 1.059 1607 Y CB 1.633 39.439 38.460 -1.089 0.000 1.234 1607 Y HN 0.346 nan 8.280 nan 0.000 0.461 1608 c N 4.338 122.782 118.600 -0.260 0.000 2.482 1608 c HA 0.811 5.377 4.570 -0.006 0.000 0.317 1608 c C -0.556 173.656 174.090 0.203 0.000 1.197 1608 c CA -0.923 55.373 56.329 -0.055 0.000 1.432 1608 c CB -0.189 42.308 42.510 -0.022 0.000 2.062 1608 c HN 0.704 nan 8.230 nan 0.000 0.471 1609 I N 0.710 121.517 120.570 0.394 0.000 2.730 1609 I HA 0.803 4.970 4.170 -0.006 0.000 0.298 1609 I C -0.925 175.580 176.117 0.646 0.000 1.089 1609 I CA -0.668 60.978 61.300 0.577 0.000 1.041 1609 I CB 1.744 40.028 38.000 0.472 0.000 1.235 1609 I HN 0.367 nan 8.210 nan 0.000 0.423 1610 K N 4.384 125.196 120.400 0.686 0.000 2.378 1610 K HA 0.602 4.918 4.320 -0.006 0.000 0.252 1610 K C -1.549 175.255 176.600 0.340 0.000 0.931 1610 K CA -0.571 55.987 56.287 0.451 0.000 0.794 1610 K CB 2.293 34.838 32.500 0.075 0.000 1.181 1610 K HN 0.599 nan 8.250 nan 0.000 0.425 1611 L N 2.665 123.900 121.223 0.020 0.000 2.295 1611 L HA 0.477 4.814 4.340 -0.006 0.000 0.285 1611 L C -0.870 175.866 176.870 -0.222 0.000 1.035 1611 L CA -0.257 54.355 54.840 -0.381 0.000 0.806 1611 L CB 1.764 43.178 42.059 -1.075 0.000 1.214 1611 L HN 0.670 nan 8.230 nan 0.000 0.426 1612 T N 3.000 117.462 114.554 -0.153 0.000 2.770 1612 T HA 0.300 4.647 4.350 -0.006 0.000 0.283 1612 T C 0.426 175.055 174.700 -0.118 0.000 0.988 1612 T CA -0.313 61.742 62.100 -0.075 0.000 0.957 1612 T CB 1.835 70.752 68.868 0.081 0.000 0.930 1612 T HN 0.638 nan 8.240 nan 0.000 0.443 1613 S N 2.161 117.794 115.700 -0.112 0.000 2.702 1613 S HA 0.108 4.574 4.470 -0.006 0.000 0.166 1613 S C 1.738 176.302 174.600 -0.060 0.000 1.143 1613 S CA -0.370 57.771 58.200 -0.098 0.000 1.904 1613 S CB -0.073 63.072 63.200 -0.091 0.000 0.492 1613 S HN 0.644 nan 8.310 nan 0.000 0.431 1614 N N 1.130 119.801 118.700 -0.049 0.000 2.515 1614 N HA 0.189 4.925 4.740 -0.006 0.000 0.185 1614 N C 0.129 175.619 175.510 -0.033 0.000 1.109 1614 N CA 0.488 53.517 53.050 -0.035 0.000 0.903 1614 N CB 0.634 39.103 38.487 -0.030 0.000 0.969 1614 N HN 0.613 nan 8.380 nan 0.000 0.450 1615 G N -1.037 107.738 108.800 -0.041 0.000 2.258 1615 G HA2 0.422 4.379 3.960 -0.006 0.000 0.182 1615 G HA3 0.422 4.379 3.960 -0.006 0.000 0.182 1615 G C -0.447 174.418 174.900 -0.059 0.000 1.790 1615 G CA -0.359 44.714 45.100 -0.044 0.000 1.128 1615 G HN 0.369 nan 8.290 nan 0.000 0.606 1616 G N -0.012 108.744 108.800 -0.074 0.000 2.306 1616 G HA2 0.508 4.465 3.960 -0.006 0.000 0.340 1616 G HA3 0.508 4.465 3.960 -0.006 0.000 0.340 1616 G C -0.396 174.445 174.900 -0.099 0.000 1.630 1616 G CA -0.082 44.966 45.100 -0.087 0.000 0.937 1616 G HN 1.061 nan 8.290 nan 0.000 0.693 1617 T N 1.848 116.334 114.554 -0.114 0.000 2.769 1617 T HA 0.326 4.672 4.350 -0.006 0.000 0.293 1617 T C 1.303 175.947 174.700 -0.093 0.000 0.931 1617 T CA 0.632 62.662 62.100 -0.117 0.000 1.139 1617 T CB 1.663 70.450 68.868 -0.135 0.000 0.881 1617 T HN 0.966 nan 8.240 nan 0.000 0.532 1618 V N 2.551 122.398 119.914 -0.111 0.000 2.599 1618 V HA 0.174 4.290 4.120 -0.006 0.000 0.237 1618 V C 0.594 176.642 176.094 -0.076 0.000 1.081 1618 V CA 0.962 63.201 62.300 -0.102 0.000 1.107 1618 V CB 0.538 32.277 31.823 -0.139 0.000 0.808 1618 V HN 0.720 nan 8.190 nan 0.000 0.486 1619 D N 0.179 120.502 120.400 -0.129 0.000 2.228 1619 D HA 0.527 5.163 4.640 -0.006 0.000 0.247 1619 D C -0.963 175.461 176.300 0.206 0.000 0.995 1619 D CA -0.131 53.866 54.000 -0.005 0.000 0.903 1619 D CB 1.969 42.638 40.800 -0.218 0.000 1.205 1619 D HN 0.497 nan 8.370 nan 0.000 0.459 1620 E N 1.470 121.883 120.200 0.354 0.000 2.367 1620 E HA 0.274 4.621 4.350 -0.006 0.000 0.292 1620 E C -1.786 175.017 176.600 0.339 0.000 0.900 1620 E CA -0.834 55.787 56.400 0.368 0.000 0.807 1620 E CB 0.908 30.740 29.700 0.220 0.000 1.337 1620 E HN 0.217 nan 8.360 nan 0.000 0.394 1621 K N 3.028 123.628 120.400 0.333 0.000 2.316 1621 K HA 0.783 5.099 4.320 -0.006 0.000 0.251 1621 K C -1.587 175.166 176.600 0.256 0.000 0.934 1621 K CA -0.667 55.768 56.287 0.247 0.000 0.802 1621 K CB 1.531 34.107 32.500 0.127 0.000 1.171 1621 K HN 0.610 nan 8.250 nan 0.000 0.426 1622 c N 4.737 123.463 118.600 0.210 0.000 2.397 1622 c HA 0.678 5.245 4.570 -0.006 0.000 0.325 1622 c C -0.844 173.287 174.090 0.068 0.000 1.201 1622 c CA -0.794 55.557 56.329 0.038 0.000 1.377 1622 c CB -0.800 41.714 42.510 0.007 0.000 2.038 1622 c HN 0.893 nan 8.230 nan 0.000 0.457 1623 F N 0.787 120.720 119.950 -0.029 0.000 3.084 1623 F HA 0.930 5.453 4.527 -0.005 0.000 0.336 1623 F C -0.131 175.611 175.800 -0.098 0.000 1.230 1623 F CA -0.844 57.106 58.000 -0.084 0.000 0.993 1623 F CB 0.821 39.736 39.000 -0.141 0.000 1.496 1623 F HN 0.442 nan 8.300 nan 0.000 0.522 1624 S N -0.753 114.970 115.700 0.038 0.000 2.546 1624 S HA 0.439 4.906 4.470 -0.006 0.000 0.272 1624 S C -0.119 174.420 174.600 -0.100 0.000 1.140 1624 S CA -0.442 57.704 58.200 -0.089 0.000 0.920 1624 S CB 1.349 64.495 63.200 -0.090 0.000 1.083 1624 S HN 0.746 nan 8.310 nan 0.000 0.476 1625 V N 1.820 121.557 119.914 -0.296 0.000 2.313 1625 V HA -0.251 3.866 4.120 -0.006 0.000 0.253 1625 V C 2.261 178.166 176.094 -0.315 0.000 1.070 1625 V CA 2.609 64.651 62.300 -0.429 0.000 1.057 1625 V CB -0.835 30.684 31.823 -0.507 0.000 0.653 1625 V HN 0.961 nan 8.190 nan 0.000 0.450 1626 D N -0.786 119.441 120.400 -0.288 0.000 2.178 1626 D HA -0.155 4.482 4.640 -0.006 0.000 0.201 1626 D C 2.255 178.433 176.300 -0.204 0.000 0.980 1626 D CA 1.135 54.972 54.000 -0.271 0.000 0.842 1626 D CB -0.103 40.532 40.800 -0.275 0.000 0.948 1626 D HN 0.578 nan 8.370 nan 0.000 0.472 1627 E N -0.371 119.737 120.200 -0.152 0.000 2.106 1627 E HA -0.102 4.244 4.350 -0.006 0.000 0.192 1627 E C 1.375 177.896 176.600 -0.133 0.000 0.984 1627 E CA 0.612 56.946 56.400 -0.110 0.000 0.806 1627 E CB 0.062 29.740 29.700 -0.036 0.000 0.750 1627 E HN 0.422 nan 8.360 nan 0.000 0.458 1628 I N -1.778 118.688 120.570 -0.172 0.000 3.801 1628 I HA 0.224 4.390 4.170 -0.006 0.000 0.338 1628 I C -0.535 175.471 176.117 -0.186 0.000 1.513 1628 I CA -0.454 60.723 61.300 -0.206 0.000 1.197 1628 I CB 0.830 38.629 38.000 -0.336 0.000 1.300 1628 I HN -0.291 nan 8.210 nan 0.000 0.433 1629 V N 2.060 121.864 119.914 -0.182 0.000 2.407 1629 V HA 0.411 4.527 4.120 -0.006 0.000 0.278 1629 V C -0.126 175.877 176.094 -0.152 0.000 1.037 1629 V CA -0.028 62.168 62.300 -0.173 0.000 0.900 1629 V CB 1.348 33.044 31.823 -0.211 0.000 0.983 1629 V HN 0.529 nan 8.190 nan 0.000 0.459 1630 Q N 6.645 126.374 119.800 -0.119 0.000 2.269 1630 Q HA 0.421 4.757 4.340 -0.006 0.000 0.263 1630 Q C -2.790 173.160 176.000 -0.082 0.000 0.983 1630 Q CA -1.622 54.118 55.803 -0.105 0.000 0.777 1630 Q CB 3.330 32.019 28.738 -0.083 0.000 1.273 1630 Q HN 0.461 nan 8.270 nan 0.000 0.440 1631 P HA 0.165 nan 4.420 nan 0.000 0.284 1631 P C -0.784 176.494 177.300 -0.036 0.000 1.258 1631 P CA -0.584 62.480 63.100 -0.060 0.000 0.824 1631 P CB 0.828 32.481 31.700 -0.079 0.000 1.038 1632 D N 1.775 122.168 120.400 -0.010 0.000 2.362 1632 D HA 0.124 4.761 4.640 -0.006 0.000 0.238 1632 D C -2.033 174.273 176.300 0.010 0.000 1.212 1632 D CA -0.710 53.291 54.000 0.002 0.000 0.902 1632 D CB -0.812 40.001 40.800 0.021 0.000 1.180 1632 D HN 0.252 nan 8.370 nan 0.000 0.445 1633 P HA 0.228 nan 4.420 nan 0.000 0.277 1633 P C -2.481 174.858 177.300 0.066 0.000 1.240 1633 P CA -1.199 61.910 63.100 0.015 0.000 0.798 1633 P CB 0.004 31.702 31.700 -0.003 0.000 0.979 1634 P HA 0.114 nan 4.420 nan 0.000 0.271 1634 P C -0.161 177.193 177.300 0.091 0.000 1.233 1634 P CA 0.264 63.454 63.100 0.150 0.000 0.789 1634 P CB 0.400 32.199 31.700 0.165 0.000 0.951 1635 I N -4.098 116.543 120.570 0.118 0.000 3.436 1635 I HA 0.744 4.911 4.170 -0.006 0.000 0.300 1635 I C 0.147 176.333 176.117 0.115 0.000 1.131 1635 I CA -1.707 59.650 61.300 0.094 0.000 1.001 1635 I CB 0.757 38.807 38.000 0.082 0.000 1.305 1635 I HN 0.395 nan 8.210 nan 0.000 0.494 1636 A N 1.559 124.435 122.820 0.094 0.000 2.665 1636 A HA -0.126 4.190 4.320 -0.006 0.000 0.301 1636 A C 0.210 177.872 177.584 0.130 0.000 1.509 1636 A CA 0.634 52.730 52.037 0.097 0.000 0.789 1636 A CB -2.441 16.609 19.000 0.083 0.000 1.024 1636 A HN 0.534 nan 8.150 nan 0.000 0.460 1637 L N 0.161 121.462 121.223 0.131 0.000 2.461 1637 L HA 0.389 4.725 4.340 -0.006 0.000 0.272 1637 L C 0.826 177.795 176.870 0.164 0.000 1.197 1637 L CA 0.899 55.837 54.840 0.162 0.000 0.836 1637 L CB 0.309 42.418 42.059 0.084 0.000 1.105 1637 L HN 0.918 nan 8.230 nan 0.000 0.477 1638 N N 2.015 120.840 118.700 0.208 0.000 4.107 1638 N HA 0.173 4.910 4.740 -0.006 0.000 0.213 1638 N C -1.775 173.884 175.510 0.248 0.000 1.216 1638 N CA -0.898 52.275 53.050 0.205 0.000 0.925 1638 N CB 1.220 39.757 38.487 0.084 0.000 1.541 1638 N HN 0.638 nan 8.380 nan 0.000 0.524 1639 W N 0.737 122.076 121.300 0.064 0.000 2.804 1639 W HA 0.789 5.446 4.660 -0.006 0.000 0.352 1639 W C -1.605 174.936 176.519 0.037 0.000 1.153 1639 W CA -0.966 56.409 57.345 0.051 0.000 1.119 1639 W CB 0.702 30.186 29.460 0.041 0.000 1.448 1639 W HN 0.443 nan 8.180 nan 0.000 0.600 1640 T N 2.449 117.069 114.554 0.110 0.000 3.071 1640 T HA 0.272 4.619 4.350 -0.006 0.000 0.311 1640 T C -0.490 174.336 174.700 0.210 0.000 1.042 1640 T CA -0.624 61.428 62.100 -0.080 0.000 1.028 1640 T CB 1.684 70.528 68.868 -0.040 0.000 1.068 1640 T HN 0.431 nan 8.240 nan 0.000 0.451 1641 L N 4.461 125.778 121.223 0.157 0.000 2.483 1641 L HA 0.285 4.622 4.340 -0.006 0.000 0.276 1641 L C 0.578 177.544 176.870 0.160 0.000 1.213 1641 L CA 0.083 55.109 54.840 0.309 0.000 0.843 1641 L CB 0.567 42.778 42.059 0.253 0.000 1.107 1641 L HN 0.748 nan 8.230 nan 0.000 0.487 1642 L N 2.775 124.091 121.223 0.155 0.000 2.276 1642 L HA 0.155 4.491 4.340 -0.006 0.000 0.194 1642 L C -0.273 176.640 176.870 0.072 0.000 1.099 1642 L CA 0.268 55.169 54.840 0.102 0.000 0.800 1642 L CB 0.148 42.277 42.059 0.117 0.000 0.994 1642 L HN 0.812 nan 8.230 nan 0.000 0.475 1643 N N -2.779 115.964 118.700 0.071 0.000 3.452 1643 N HA 0.311 5.048 4.740 -0.006 0.000 0.231 1643 N C -1.348 174.191 175.510 0.048 0.000 1.264 1643 N CA -0.766 52.315 53.050 0.050 0.000 0.928 1643 N CB 1.280 39.782 38.487 0.024 0.000 1.547 1643 N HN -0.255 nan 8.380 nan 0.000 0.509 1644 V N 0.279 120.221 119.914 0.047 0.000 2.481 1644 V HA 0.628 4.744 4.120 -0.006 0.000 0.286 1644 V C 0.844 176.958 176.094 0.035 0.000 1.042 1644 V CA -0.819 61.509 62.300 0.047 0.000 0.928 1644 V CB 1.106 32.960 31.823 0.051 0.000 0.986 1644 V HN 0.908 nan 8.190 nan 0.000 0.462 1645 S N 4.664 120.392 115.700 0.045 0.000 2.566 1645 S HA 0.123 4.590 4.470 -0.006 0.000 0.280 1645 S C 1.107 175.728 174.600 0.034 0.000 1.343 1645 S CA -0.113 58.112 58.200 0.042 0.000 1.036 1645 S CB 0.250 63.503 63.200 0.089 0.000 0.866 1645 S HN 0.569 nan 8.310 nan 0.000 0.526 1646 L N 2.266 123.504 121.223 0.024 0.000 2.012 1646 L HA -0.045 4.292 4.340 -0.006 0.000 0.210 1646 L C 2.846 179.727 176.870 0.019 0.000 1.073 1646 L CA 1.674 56.525 54.840 0.018 0.000 0.748 1646 L CB -2.189 39.878 42.059 0.012 0.000 0.891 1646 L HN 0.926 nan 8.230 nan 0.000 0.431 1647 T N -2.414 112.155 114.554 0.024 0.000 3.139 1647 T HA 0.132 4.479 4.350 -0.006 0.000 0.267 1647 T C 1.671 176.374 174.700 0.005 0.000 1.164 1647 T CA 0.639 62.750 62.100 0.018 0.000 1.075 1647 T CB -0.589 68.296 68.868 0.028 0.000 0.904 1647 T HN 0.698 nan 8.240 nan 0.000 0.540 1648 G N 1.481 110.287 108.800 0.010 0.000 2.353 1648 G HA2 -0.375 3.582 3.960 -0.006 0.000 0.258 1648 G HA3 -0.375 3.582 3.960 -0.006 0.000 0.258 1648 G C 0.907 175.788 174.900 -0.033 0.000 1.013 1648 G CA 0.493 45.592 45.100 -0.001 0.000 0.622 1648 G HN 0.606 nan 8.290 nan 0.000 0.535 1649 I N 0.679 121.203 120.570 -0.076 0.000 2.248 1649 I HA -0.043 4.124 4.170 -0.006 0.000 0.248 1649 I C 1.414 177.289 176.117 -0.404 0.000 1.107 1649 I CA 1.333 62.485 61.300 -0.246 0.000 1.373 1649 I CB -0.239 37.559 38.000 -0.336 0.000 1.055 1649 I HN 0.339 nan 8.210 nan 0.000 0.418 1650 H N -0.619 118.457 119.070 0.010 0.000 2.797 1650 H HA 0.759 5.312 4.556 -0.006 0.000 0.372 1650 H C -0.700 174.626 175.328 -0.004 0.000 1.168 1650 H CA -0.791 55.259 56.048 0.003 0.000 1.163 1650 H CB 1.913 31.672 29.762 -0.005 0.000 1.778 1650 H HN 0.078 nan 8.280 nan 0.000 0.551 1651 A N 1.292 124.183 122.820 0.118 0.000 2.498 1651 A HA 0.506 4.822 4.320 -0.006 0.000 0.298 1651 A C -1.310 176.301 177.584 0.045 0.000 1.075 1651 A CA -0.781 51.294 52.037 0.064 0.000 0.714 1651 A CB 1.716 20.743 19.000 0.045 0.000 1.299 1651 A HN 0.619 nan 8.150 nan 0.000 0.407 1652 D N 1.060 121.500 120.400 0.067 0.000 2.498 1652 D HA 0.631 5.267 4.640 -0.006 0.000 0.247 1652 D C -0.325 176.067 176.300 0.153 0.000 1.070 1652 D CA 0.134 54.217 54.000 0.139 0.000 0.842 1652 D CB 1.914 42.782 40.800 0.114 0.000 1.361 1652 D HN 0.705 nan 8.370 nan 0.000 0.484 1653 I N -1.577 119.077 120.570 0.141 0.000 3.206 1653 I HA 0.674 4.841 4.170 -0.006 0.000 0.313 1653 I C -1.205 175.004 176.117 0.154 0.000 1.103 1653 I CA -1.115 60.300 61.300 0.193 0.000 0.985 1653 I CB 2.455 40.575 38.000 0.200 0.000 1.240 1653 I HN 0.056 nan 8.210 nan 0.000 0.464 1654 Q N 2.485 122.400 119.800 0.192 0.000 2.327 1654 Q HA 0.540 4.877 4.340 -0.006 0.000 0.270 1654 Q C -2.033 174.071 176.000 0.174 0.000 1.022 1654 Q CA -0.568 55.309 55.803 0.124 0.000 0.773 1654 Q CB 2.028 30.818 28.738 0.088 0.000 1.251 1654 Q HN 0.659 nan 8.270 nan 0.000 0.457 1655 V N 3.347 123.367 119.914 0.176 0.000 2.465 1655 V HA 0.865 4.981 4.120 -0.006 0.000 0.279 1655 V C 0.278 176.556 176.094 0.306 0.000 1.045 1655 V CA 0.240 62.716 62.300 0.294 0.000 0.938 1655 V CB 0.935 32.947 31.823 0.314 0.000 0.986 1655 V HN 0.866 nan 8.190 nan 0.000 0.467 1656 R N 3.617 124.294 120.500 0.295 0.000 2.740 1656 R HA 0.876 5.213 4.340 -0.006 0.000 0.282 1656 R C -1.176 175.339 176.300 0.358 0.000 0.969 1656 R CA -0.446 55.724 56.100 0.116 0.000 0.918 1656 R CB 1.707 32.008 30.300 0.003 0.000 1.175 1656 R HN 1.114 nan 8.270 nan 0.000 0.464 1657 W N -0.929 120.321 121.300 -0.082 0.000 3.005 1657 W HA 0.706 5.363 4.660 -0.006 0.000 0.343 1657 W C -0.739 175.713 176.519 -0.112 0.000 1.243 1657 W CA -0.796 56.493 57.345 -0.092 0.000 1.186 1657 W CB 1.180 30.567 29.460 -0.121 0.000 1.453 1657 W HN 0.761 nan 8.180 nan 0.000 0.575 1658 E N 1.147 121.485 120.200 0.230 0.000 2.212 1658 E HA 0.631 4.977 4.350 -0.006 0.000 0.268 1658 E C -0.264 176.460 176.600 0.207 0.000 0.902 1658 E CA -0.992 55.484 56.400 0.127 0.000 0.779 1658 E CB 1.980 31.739 29.700 0.100 0.000 1.172 1658 E HN 0.655 nan 8.360 nan 0.000 0.409 1659 A N 4.269 127.205 122.820 0.194 0.000 2.445 1659 A HA 0.326 4.642 4.320 -0.006 0.000 0.242 1659 A C -2.245 175.460 177.584 0.202 0.000 1.075 1659 A CA -1.141 51.072 52.037 0.294 0.000 0.777 1659 A CB -0.254 18.911 19.000 0.275 0.000 1.013 1659 A HN 0.420 nan 8.150 nan 0.000 0.493 1660 P HA -0.036 nan 4.420 nan 0.000 0.261 1660 P C 0.754 178.111 177.300 0.095 0.000 1.165 1660 P CA 0.160 63.333 63.100 0.122 0.000 0.759 1660 P CB 0.307 32.064 31.700 0.094 0.000 0.772 1661 R N 3.010 123.556 120.500 0.076 0.000 2.211 1661 R HA -0.176 4.160 4.340 -0.006 0.000 0.240 1661 R C 1.293 177.627 176.300 0.057 0.000 1.144 1661 R CA 1.661 57.799 56.100 0.063 0.000 0.992 1661 R CB -0.451 29.881 30.300 0.052 0.000 0.869 1661 R HN 0.635 nan 8.270 nan 0.000 0.462 1662 N N 0.120 118.853 118.700 0.055 0.000 2.392 1662 N HA -0.017 4.720 4.740 -0.006 0.000 0.177 1662 N C 0.240 175.781 175.510 0.052 0.000 1.066 1662 N CA 0.390 53.471 53.050 0.051 0.000 0.895 1662 N CB -0.093 38.422 38.487 0.046 0.000 0.988 1662 N HN -0.053 nan 8.380 nan 0.000 0.457 1663 A N 1.022 123.876 122.820 0.058 0.000 2.484 1663 A HA 0.165 4.481 4.320 -0.006 0.000 0.268 1663 A C -0.532 177.091 177.584 0.065 0.000 1.114 1663 A CA -0.207 51.864 52.037 0.056 0.000 0.780 1663 A CB -0.082 18.963 19.000 0.074 0.000 1.061 1663 A HN 0.128 nan 8.150 nan 0.000 0.505 1664 D N 2.402 122.839 120.400 0.062 0.000 2.264 1664 D HA 0.179 4.816 4.640 -0.006 0.000 0.250 1664 D C 1.366 177.709 176.300 0.070 0.000 1.113 1664 D CA -0.213 53.827 54.000 0.066 0.000 0.871 1664 D CB 1.448 42.292 40.800 0.072 0.000 1.167 1664 D HN 0.552 nan 8.370 nan 0.000 0.447 1665 I N 1.088 121.696 120.570 0.063 0.000 2.385 1665 I HA -0.183 3.983 4.170 -0.006 0.000 0.244 1665 I C 1.425 177.575 176.117 0.054 0.000 1.089 1665 I CA 0.596 61.931 61.300 0.059 0.000 1.410 1665 I CB 0.130 38.160 38.000 0.049 0.000 1.117 1665 I HN 0.203 nan 8.210 nan 0.000 0.429 1666 Q N 1.713 121.541 119.800 0.046 0.000 2.297 1666 Q HA -0.129 4.207 4.340 -0.006 0.000 0.204 1666 Q C 2.291 178.317 176.000 0.043 0.000 0.962 1666 Q CA 1.603 57.429 55.803 0.038 0.000 0.879 1666 Q CB -0.652 28.104 28.738 0.029 0.000 0.947 1666 Q HN 0.678 nan 8.270 nan 0.000 0.462 1667 K N 1.397 121.835 120.400 0.063 0.000 1.965 1667 K HA -0.063 4.254 4.320 -0.006 0.000 0.218 1667 K C 1.864 178.523 176.600 0.098 0.000 1.048 1667 K CA 2.266 58.604 56.287 0.085 0.000 0.960 1667 K CB -1.546 31.028 32.500 0.123 0.000 0.732 1667 K HN 0.518 nan 8.250 nan 0.000 0.444 1668 G N -2.601 106.282 108.800 0.139 0.000 2.234 1668 G HA2 -0.265 3.692 3.960 -0.006 0.000 0.235 1668 G HA3 -0.265 3.692 3.960 -0.006 0.000 0.235 1668 G C 1.178 176.291 174.900 0.355 0.000 0.997 1668 G CA 0.770 45.969 45.100 0.166 0.000 0.623 1668 G HN 0.644 nan 8.290 nan 0.000 0.514 1669 W N 0.528 121.822 121.300 -0.009 0.000 2.518 1669 W HA 0.490 5.147 4.660 -0.004 0.000 0.273 1669 W C 1.162 177.652 176.519 -0.048 0.000 1.247 1669 W CA 0.276 57.604 57.345 -0.029 0.000 1.288 1669 W CB 0.168 29.609 29.460 -0.033 0.000 1.107 1669 W HN 0.097 nan 8.180 nan 0.000 0.586 1670 M N 1.674 121.360 119.600 0.143 0.000 2.114 1670 M HA 0.259 4.736 4.480 -0.006 0.000 0.332 1670 M C -1.351 174.954 176.300 0.007 0.000 1.014 1670 M CA -0.237 55.053 55.300 -0.017 0.000 0.956 1670 M CB 1.582 34.177 32.600 -0.009 0.000 1.551 1670 M HN -0.436 nan 8.290 nan 0.000 0.427 1671 V N 5.512 125.402 119.914 -0.041 0.000 2.444 1671 V HA 0.480 4.597 4.120 -0.006 0.000 0.294 1671 V C -0.564 175.481 176.094 -0.083 0.000 1.022 1671 V CA -0.785 61.502 62.300 -0.022 0.000 0.850 1671 V CB 2.001 33.825 31.823 0.001 0.000 0.992 1671 V HN 0.609 nan 8.190 nan 0.000 0.426 1672 L N 4.538 125.710 121.223 -0.086 0.000 2.334 1672 L HA 0.715 5.052 4.340 -0.006 0.000 0.270 1672 L C 0.068 176.796 176.870 -0.236 0.000 1.018 1672 L CA -0.305 54.393 54.840 -0.238 0.000 0.811 1672 L CB 1.814 43.642 42.059 -0.385 0.000 1.271 1672 L HN 0.902 nan 8.230 nan 0.000 0.443 1673 E N 0.896 120.873 120.200 -0.372 0.000 2.367 1673 E HA 0.562 4.908 4.350 -0.006 0.000 0.273 1673 E C -1.923 174.543 176.600 -0.224 0.000 0.903 1673 E CA -0.661 55.665 56.400 -0.123 0.000 0.764 1673 E CB 1.904 31.586 29.700 -0.030 0.000 1.252 1673 E HN 0.398 nan 8.360 nan 0.000 0.446 1674 Y N 0.133 120.572 120.300 0.230 0.000 2.512 1674 Y HA 0.324 4.870 4.550 -0.006 0.000 0.348 1674 Y C -0.437 175.569 175.900 0.177 0.000 0.990 1674 Y CA -1.101 57.145 58.100 0.245 0.000 1.033 1674 Y CB 2.337 41.011 38.460 0.355 0.000 1.259 1674 Y HN 0.667 nan 8.280 nan 0.000 0.461 1675 E N 3.755 124.059 120.200 0.174 0.000 2.145 1675 E HA 0.520 4.867 4.350 -0.006 0.000 0.270 1675 E C -1.929 174.620 176.600 -0.085 0.000 0.906 1675 E CA -0.782 55.613 56.400 -0.009 0.000 0.761 1675 E CB 1.331 30.850 29.700 -0.301 0.000 1.116 1675 E HN 0.718 nan 8.360 nan 0.000 0.408 1676 L N 3.933 125.141 121.223 -0.026 0.000 2.317 1676 L HA 0.439 4.775 4.340 -0.006 0.000 0.281 1676 L C -1.004 175.894 176.870 0.048 0.000 1.024 1676 L CA -0.342 54.451 54.840 -0.079 0.000 0.810 1676 L CB 1.190 43.195 42.059 -0.090 0.000 1.240 1676 L HN 0.654 nan 8.230 nan 0.000 0.427 1677 Q N 4.671 124.495 119.800 0.040 0.000 2.377 1677 Q HA 0.468 4.805 4.340 -0.006 0.000 0.271 1677 Q C -1.822 174.410 176.000 0.387 0.000 1.077 1677 Q CA -0.705 55.166 55.803 0.114 0.000 0.820 1677 Q CB 2.837 31.450 28.738 -0.209 0.000 1.347 1677 Q HN 0.700 nan 8.270 nan 0.000 0.444 1678 Y N -1.400 119.142 120.300 0.403 0.000 2.581 1678 Y HA 0.688 5.234 4.550 -0.006 0.000 0.337 1678 Y C -1.622 174.376 175.900 0.163 0.000 1.108 1678 Y CA -1.192 57.116 58.100 0.347 0.000 1.033 1678 Y CB 1.538 40.076 38.460 0.129 0.000 1.318 1678 Y HN 0.643 nan 8.280 nan 0.000 0.459 1679 K N -0.649 119.705 120.400 -0.078 0.000 2.568 1679 K HA 0.751 5.068 4.320 -0.006 0.000 0.273 1679 K C -1.073 175.384 176.600 -0.238 0.000 0.951 1679 K CA -0.588 55.489 56.287 -0.350 0.000 0.854 1679 K CB 1.433 33.352 32.500 -0.967 0.000 1.424 1679 K HN 1.003 nan 8.250 nan 0.000 0.427 1680 E N 1.383 121.401 120.200 -0.302 0.000 2.392 1680 E HA 0.110 4.456 4.350 -0.006 0.000 0.264 1680 E C 0.909 177.248 176.600 -0.436 0.000 1.024 1680 E CA 0.032 56.061 56.400 -0.619 0.000 0.903 1680 E CB 0.674 30.032 29.700 -0.570 0.000 0.963 1680 E HN 0.506 nan 8.360 nan 0.000 0.432 1681 V N 2.213 121.910 119.914 -0.361 0.000 2.428 1681 V HA -0.346 3.771 4.120 -0.006 0.000 0.255 1681 V C 1.510 177.473 176.094 -0.218 0.000 1.080 1681 V CA 2.818 64.986 62.300 -0.221 0.000 1.083 1681 V CB -0.551 31.206 31.823 -0.110 0.000 0.665 1681 V HN 0.843 nan 8.190 nan 0.000 0.461 1682 N N -1.368 117.196 118.700 -0.227 0.000 2.280 1682 N HA 0.100 4.836 4.740 -0.006 0.000 0.192 1682 N C 0.387 175.780 175.510 -0.195 0.000 1.109 1682 N CA -0.096 52.846 53.050 -0.181 0.000 0.855 1682 N CB 0.363 38.765 38.487 -0.142 0.000 0.974 1682 N HN 0.573 nan 8.380 nan 0.000 0.482 1683 E N -0.301 119.743 120.200 -0.259 0.000 2.374 1683 E HA 0.126 4.472 4.350 -0.006 0.000 0.260 1683 E C 0.350 176.793 176.600 -0.262 0.000 1.101 1683 E CA 0.114 56.368 56.400 -0.243 0.000 0.907 1683 E CB 1.021 30.557 29.700 -0.274 0.000 1.014 1683 E HN 0.034 nan 8.360 nan 0.000 0.427 1684 T N 1.240 115.679 114.554 -0.191 0.000 3.040 1684 T HA 0.039 4.386 4.350 -0.006 0.000 0.252 1684 T C -0.023 174.590 174.700 -0.146 0.000 1.064 1684 T CA 0.554 62.565 62.100 -0.149 0.000 1.110 1684 T CB 0.315 69.134 68.868 -0.081 0.000 0.921 1684 T HN 0.150 nan 8.240 nan 0.000 0.480 1685 K N 0.399 120.703 120.400 -0.160 0.000 2.328 1685 K HA 0.389 4.706 4.320 -0.006 0.000 0.246 1685 K C -1.334 175.162 176.600 -0.172 0.000 0.955 1685 K CA -0.677 55.565 56.287 -0.076 0.000 0.817 1685 K CB 1.482 33.977 32.500 -0.008 0.000 1.208 1685 K HN 0.102 nan 8.250 nan 0.000 0.432 1686 W N 1.368 122.582 121.300 -0.142 0.000 2.359 1686 W HA 0.320 4.977 4.660 -0.005 0.000 0.344 1686 W C 0.485 176.866 176.519 -0.231 0.000 1.170 1686 W CA -0.495 56.731 57.345 -0.199 0.000 1.296 1686 W CB 0.639 29.975 29.460 -0.207 0.000 1.197 1686 W HN 0.066 nan 8.180 nan 0.000 0.618 1687 K N 3.038 123.362 120.400 -0.127 0.000 2.263 1687 K HA 0.415 4.731 4.320 -0.006 0.000 0.272 1687 K C -0.732 175.774 176.600 -0.156 0.000 1.033 1687 K CA -0.522 55.581 56.287 -0.307 0.000 0.884 1687 K CB 1.040 33.021 32.500 -0.866 0.000 1.107 1687 K HN 0.371 nan 8.250 nan 0.000 0.460 1688 M N 3.899 123.479 119.600 -0.034 0.000 2.180 1688 M HA 0.372 4.849 4.480 -0.006 0.000 0.350 1688 M C -0.089 176.243 176.300 0.054 0.000 1.125 1688 M CA -0.230 55.083 55.300 0.022 0.000 1.031 1688 M CB 1.295 33.907 32.600 0.019 0.000 1.623 1688 M HN 0.305 nan 8.290 nan 0.000 0.451 1689 M N 1.848 121.504 119.600 0.093 0.000 2.314 1689 M HA 0.286 4.763 4.480 -0.006 0.000 0.342 1689 M C -0.361 175.996 176.300 0.095 0.000 1.171 1689 M CA -0.709 54.657 55.300 0.110 0.000 1.098 1689 M CB 0.897 33.584 32.600 0.146 0.000 1.559 1689 M HN 0.561 nan 8.290 nan 0.000 0.459 1690 D N 4.398 124.851 120.400 0.089 0.000 2.493 1690 D HA 0.083 4.720 4.640 -0.006 0.000 0.240 1690 D C -2.085 174.285 176.300 0.117 0.000 1.142 1690 D CA -0.522 53.533 54.000 0.090 0.000 0.872 1690 D CB 0.090 40.934 40.800 0.074 0.000 1.173 1690 D HN 0.263 nan 8.370 nan 0.000 0.467 1691 P HA -0.033 nan 4.420 nan 0.000 0.257 1691 P C 0.010 177.414 177.300 0.172 0.000 1.189 1691 P CA 0.124 63.331 63.100 0.179 0.000 0.780 1691 P CB -0.033 31.781 31.700 0.190 0.000 0.772 1692 I N 0.302 121.008 120.570 0.227 0.000 2.934 1692 I HA 0.296 4.462 4.170 -0.006 0.000 0.315 1692 I C 1.040 177.307 176.117 0.251 0.000 0.997 1692 I CA -0.593 60.830 61.300 0.205 0.000 1.184 1692 I CB 0.469 38.589 38.000 0.200 0.000 1.400 1692 I HN 0.027 nan 8.210 nan 0.000 0.549 1693 L N 1.060 122.389 121.223 0.176 0.000 2.693 1693 L HA 0.229 4.566 4.340 -0.006 0.000 0.235 1693 L C 0.878 177.851 176.870 0.170 0.000 1.127 1693 L CA 0.220 55.170 54.840 0.183 0.000 0.914 1693 L CB -0.153 41.967 42.059 0.100 0.000 1.193 1693 L HN 0.971 nan 8.230 nan 0.000 0.502 1694 T N -4.873 109.731 114.554 0.085 0.000 2.923 1694 T HA 0.321 4.667 4.350 -0.006 0.000 0.281 1694 T C 0.926 175.395 174.700 -0.386 0.000 0.995 1694 T CA 0.055 62.094 62.100 -0.101 0.000 0.985 1694 T CB 1.366 70.144 68.868 -0.150 0.000 1.114 1694 T HN 0.077 nan 8.240 nan 0.000 0.548 1695 T N -2.027 112.097 114.554 -0.718 0.000 3.174 1695 T HA 0.429 4.776 4.350 -0.006 0.000 0.269 1695 T C 0.243 173.851 174.700 -1.818 0.000 1.017 1695 T CA -0.549 60.619 62.100 -1.553 0.000 0.899 1695 T CB -0.095 68.215 68.868 -0.929 0.000 1.077 1695 T HN 0.479 nan 8.240 nan 0.000 0.552 1696 S N 0.351 115.351 115.700 -1.168 0.000 2.548 1696 S HA 0.756 5.222 4.470 -0.006 0.000 0.276 1696 S C -1.544 172.798 174.600 -0.431 0.000 1.129 1696 S CA -0.577 57.177 58.200 -0.743 0.000 0.931 1696 S CB 2.135 65.105 63.200 -0.384 0.000 1.068 1696 S HN 0.344 nan 8.310 nan 0.000 0.480 1697 V N 5.372 125.172 119.914 -0.190 0.000 3.023 1697 V HA 0.654 4.770 4.120 -0.006 0.000 0.294 1697 V C -2.854 173.232 176.094 -0.014 0.000 1.324 1697 V CA -1.864 60.419 62.300 -0.027 0.000 0.979 1697 V CB 2.820 34.723 31.823 0.133 0.000 1.093 1697 V HN 0.710 nan 8.190 nan 0.000 0.434 1698 P HA 0.485 nan 4.420 nan 0.000 0.294 1698 P C -1.268 175.746 177.300 -0.476 0.000 1.294 1698 P CA -0.326 62.616 63.100 -0.262 0.000 0.827 1698 P CB 1.606 33.118 31.700 -0.312 0.000 0.992 1699 V N 4.546 124.226 119.914 -0.390 0.000 2.417 1699 V HA 0.368 4.485 4.120 -0.006 0.000 0.291 1699 V C -0.311 175.608 176.094 -0.290 0.000 1.024 1699 V CA -0.447 61.578 62.300 -0.458 0.000 0.861 1699 V CB 0.373 31.872 31.823 -0.539 0.000 0.985 1699 V HN 0.410 nan 8.190 nan 0.000 0.436 1700 Y N 1.160 121.348 120.300 -0.187 0.000 2.631 1700 Y HA 0.449 4.996 4.550 -0.006 0.000 0.328 1700 Y C 1.367 177.183 175.900 -0.140 0.000 1.118 1700 Y CA -1.538 56.483 58.100 -0.133 0.000 1.206 1700 Y CB 1.204 39.620 38.460 -0.074 0.000 1.337 1700 Y HN 0.785 nan 8.280 nan 0.000 0.515 1701 S N -0.712 115.040 115.700 0.087 0.000 3.486 1701 S HA -0.219 4.248 4.470 -0.006 0.000 0.371 1701 S C -0.358 174.298 174.600 0.094 0.000 1.001 1701 S CA 0.197 58.403 58.200 0.009 0.000 1.164 1701 S CB -2.575 60.571 63.200 -0.091 0.000 0.911 1701 S HN 0.457 nan 8.310 nan 0.000 0.472 1702 L N 0.991 122.193 121.223 -0.036 0.000 2.367 1702 L HA 0.213 4.550 4.340 -0.006 0.000 0.275 1702 L C 0.988 177.900 176.870 0.071 0.000 1.129 1702 L CA -0.285 54.424 54.840 -0.218 0.000 0.839 1702 L CB 0.371 42.072 42.059 -0.596 0.000 1.133 1702 L HN 0.107 nan 8.230 nan 0.000 0.453 1703 K N 3.024 123.559 120.400 0.226 0.000 2.402 1703 K HA 0.007 4.324 4.320 -0.006 0.000 0.285 1703 K C 0.968 177.652 176.600 0.140 0.000 1.054 1703 K CA -0.093 56.270 56.287 0.127 0.000 1.001 1703 K CB 1.451 34.023 32.500 0.121 0.000 0.946 1703 K HN 0.453 nan 8.250 nan 0.000 0.473 1704 V N 2.604 122.539 119.914 0.034 0.000 2.688 1704 V HA -0.225 3.891 4.120 -0.006 0.000 0.256 1704 V C 1.077 177.195 176.094 0.041 0.000 1.084 1704 V CA 1.892 64.218 62.300 0.042 0.000 1.103 1704 V CB -0.259 31.572 31.823 0.013 0.000 0.688 1704 V HN 0.621 nan 8.190 nan 0.000 0.480 1705 D N -0.409 120.002 120.400 0.018 0.000 2.348 1705 D HA 0.017 4.654 4.640 -0.006 0.000 0.216 1705 D C 0.945 177.236 176.300 -0.014 0.000 0.970 1705 D CA 0.726 54.724 54.000 -0.003 0.000 0.889 1705 D CB 0.121 40.907 40.800 -0.023 0.000 0.912 1705 D HN 0.464 nan 8.370 nan 0.000 0.524 1706 K N 0.284 120.685 120.400 0.002 0.000 2.258 1706 K HA 0.367 4.684 4.320 -0.006 0.000 0.236 1706 K C -0.120 176.412 176.600 -0.112 0.000 1.008 1706 K CA -0.650 55.564 56.287 -0.120 0.000 0.869 1706 K CB 2.026 34.343 32.500 -0.305 0.000 1.171 1706 K HN -0.080 nan 8.250 nan 0.000 0.447 1707 E N 0.942 121.010 120.200 -0.220 0.000 2.179 1707 E HA 0.309 4.656 4.350 -0.006 0.000 0.275 1707 E C -1.322 175.091 176.600 -0.312 0.000 0.945 1707 E CA -0.463 55.866 56.400 -0.118 0.000 0.792 1707 E CB 0.866 30.535 29.700 -0.052 0.000 1.125 1707 E HN 0.353 nan 8.360 nan 0.000 0.397 1708 Y N 1.256 121.514 120.300 -0.070 0.000 2.587 1708 Y HA 0.315 4.862 4.550 -0.006 0.000 0.337 1708 Y C -0.304 175.555 175.900 -0.069 0.000 1.065 1708 Y CA -0.777 57.277 58.100 -0.076 0.000 1.126 1708 Y CB 1.935 40.342 38.460 -0.088 0.000 1.279 1708 Y HN 0.476 nan 8.280 nan 0.000 0.489 1709 E N 0.270 120.492 120.200 0.037 0.000 2.256 1709 E HA 0.699 5.045 4.350 -0.006 0.000 0.268 1709 E C -1.876 174.792 176.600 0.115 0.000 0.877 1709 E CA -1.009 55.343 56.400 -0.080 0.000 0.757 1709 E CB 2.392 31.958 29.700 -0.223 0.000 1.183 1709 E HN 0.231 nan 8.360 nan 0.000 0.418 1710 V N 2.815 122.760 119.914 0.052 0.000 2.604 1710 V HA 0.592 4.709 4.120 -0.006 0.000 0.305 1710 V C -0.224 175.861 176.094 -0.015 0.000 1.043 1710 V CA -0.793 61.579 62.300 0.119 0.000 0.888 1710 V CB 1.429 33.271 31.823 0.031 0.000 0.995 1710 V HN 0.777 nan 8.190 nan 0.000 0.429 1711 R N 2.856 123.302 120.500 -0.090 0.000 2.725 1711 R HA 0.924 5.261 4.340 -0.006 0.000 0.277 1711 R C -2.201 174.008 176.300 -0.151 0.000 0.987 1711 R CA -0.786 55.190 56.100 -0.206 0.000 0.901 1711 R CB 2.305 32.325 30.300 -0.467 0.000 1.207 1711 R HN 0.344 nan 8.270 nan 0.000 0.463 1712 V N 2.905 122.746 119.914 -0.122 0.000 2.623 1712 V HA 0.502 4.619 4.120 -0.006 0.000 0.304 1712 V C -0.271 175.726 176.094 -0.161 0.000 1.054 1712 V CA -0.896 61.264 62.300 -0.232 0.000 0.882 1712 V CB 1.730 33.117 31.823 -0.727 0.000 1.002 1712 V HN 0.869 nan 8.190 nan 0.000 0.424 1713 R N 2.591 122.926 120.500 -0.275 0.000 2.828 1713 R HA 0.901 5.238 4.340 -0.006 0.000 0.264 1713 R C -0.486 175.751 176.300 -0.105 0.000 1.022 1713 R CA -0.440 55.433 56.100 -0.377 0.000 1.021 1713 R CB 2.100 31.833 30.300 -0.945 0.000 1.163 1713 R HN 0.701 nan 8.270 nan 0.000 0.494 1714 S N -0.121 115.594 115.700 0.026 0.000 2.632 1714 S HA 0.690 5.156 4.470 -0.006 0.000 0.289 1714 S C -1.045 173.583 174.600 0.047 0.000 1.115 1714 S CA -0.942 57.286 58.200 0.047 0.000 0.889 1714 S CB 2.127 65.208 63.200 -0.197 0.000 1.116 1714 S HN 0.863 nan 8.310 nan 0.000 0.486 1715 K N 0.204 120.495 120.400 -0.181 0.000 2.551 1715 K HA 0.478 4.795 4.320 -0.006 0.000 0.269 1715 K C -1.070 175.349 176.600 -0.302 0.000 0.949 1715 K CA -0.829 55.263 56.287 -0.326 0.000 0.849 1715 K CB 1.452 33.538 32.500 -0.690 0.000 1.411 1715 K HN 0.730 nan 8.250 nan 0.000 0.432 1716 Q N 0.802 120.443 119.800 -0.266 0.000 2.443 1716 Q HA 0.362 4.699 4.340 -0.006 0.000 0.232 1716 Q C -0.306 175.555 176.000 -0.233 0.000 1.026 1716 Q CA -0.121 55.541 55.803 -0.235 0.000 0.924 1716 Q CB 0.802 29.399 28.738 -0.235 0.000 1.256 1716 Q HN 0.692 nan 8.270 nan 0.000 0.519 1717 R N 2.930 123.319 120.500 -0.185 0.000 2.489 1717 R HA 0.057 4.394 4.340 -0.006 0.000 0.287 1717 R C 0.375 176.582 176.300 -0.155 0.000 1.053 1717 R CA 0.431 56.441 56.100 -0.150 0.000 1.036 1717 R CB -1.199 29.042 30.300 -0.098 0.000 0.966 1717 R HN 1.087 nan 8.270 nan 0.000 0.432 1718 N N 0.141 118.755 118.700 -0.143 0.000 2.702 1718 N HA -0.260 4.477 4.740 -0.006 0.000 0.255 1718 N C -0.466 174.956 175.510 -0.146 0.000 0.983 1718 N CA 1.010 53.983 53.050 -0.128 0.000 0.768 1718 N CB -1.300 37.133 38.487 -0.089 0.000 0.918 1718 N HN 1.495 nan 8.380 nan 0.000 0.540 1719 S N -2.316 113.276 115.700 -0.181 0.000 2.586 1719 S HA 0.631 5.098 4.470 -0.006 0.000 0.277 1719 S C 0.303 174.777 174.600 -0.211 0.000 1.131 1719 S CA 0.757 58.844 58.200 -0.189 0.000 0.848 1719 S CB 1.593 64.663 63.200 -0.215 0.000 1.091 1719 S HN 1.711 nan 8.310 nan 0.000 0.453 1720 G N 3.032 111.717 108.800 -0.192 0.000 2.641 1720 G HA2 -0.159 3.798 3.960 -0.006 0.000 0.254 1720 G HA3 -0.159 3.798 3.960 -0.006 0.000 0.254 1720 G C -0.539 174.235 174.900 -0.211 0.000 1.315 1720 G CA 0.207 45.191 45.100 -0.194 0.000 0.907 1720 G HN 1.188 nan 8.290 nan 0.000 0.572 1721 N N -1.982 116.587 118.700 -0.217 0.000 3.167 1721 N HA 0.474 5.211 4.740 -0.006 0.000 0.323 1721 N C -0.785 174.549 175.510 -0.293 0.000 1.478 1721 N CA -0.726 52.180 53.050 -0.241 0.000 0.753 1721 N CB 0.980 39.385 38.487 -0.137 0.000 1.721 1721 N HN 0.483 nan 8.380 nan 0.000 0.618 1722 Y N 0.045 120.249 120.300 -0.161 0.000 2.299 1722 Y HA 0.306 4.852 4.550 -0.005 0.000 0.335 1722 Y C 1.432 177.203 175.900 -0.216 0.000 1.287 1722 Y CA -0.068 57.905 58.100 -0.211 0.000 1.424 1722 Y CB 0.701 39.003 38.460 -0.263 0.000 1.326 1722 Y HN 0.538 nan 8.280 nan 0.000 0.567 1723 G N 0.373 109.171 108.800 -0.005 0.000 2.736 1723 G HA2 0.249 4.205 3.960 -0.006 0.000 0.229 1723 G HA3 0.249 4.205 3.960 -0.006 0.000 0.229 1723 G C -0.868 173.922 174.900 -0.184 0.000 1.380 1723 G CA -0.602 44.445 45.100 -0.089 0.000 1.040 1723 G HN 0.424 nan 8.290 nan 0.000 0.568 1724 E N -0.508 119.602 120.200 -0.150 0.000 2.343 1724 E HA 0.304 4.651 4.350 -0.006 0.000 0.269 1724 E C -0.594 175.889 176.600 -0.195 0.000 1.047 1724 E CA -0.356 55.954 56.400 -0.150 0.000 0.874 1724 E CB 1.125 30.794 29.700 -0.053 0.000 1.033 1724 E HN 0.155 nan 8.360 nan 0.000 0.409 1725 F N 1.020 120.888 119.950 -0.138 0.000 2.553 1725 F HA -0.060 4.464 4.527 -0.005 0.000 0.356 1725 F C 1.747 177.466 175.800 -0.135 0.000 1.142 1725 F CA 0.153 58.041 58.000 -0.186 0.000 1.322 1725 F CB 0.319 39.160 39.000 -0.265 0.000 1.126 1725 F HN 0.256 nan 8.300 nan 0.000 0.599 1726 S N 1.335 117.076 115.700 0.069 0.000 2.617 1726 S HA 0.126 4.592 4.470 -0.006 0.000 0.255 1726 S C 0.032 174.643 174.600 0.018 0.000 1.318 1726 S CA -0.996 57.215 58.200 0.017 0.000 0.978 1726 S CB 0.354 63.535 63.200 -0.031 0.000 0.961 1726 S HN 0.662 nan 8.310 nan 0.000 0.582 1727 E N -0.133 120.076 120.200 0.015 0.000 2.418 1727 E HA 0.214 4.561 4.350 -0.006 0.000 0.261 1727 E C 0.016 176.600 176.600 -0.027 0.000 1.070 1727 E CA -0.195 56.216 56.400 0.017 0.000 0.931 1727 E CB 0.883 30.609 29.700 0.043 0.000 0.954 1727 E HN 0.594 nan 8.360 nan 0.000 0.439 1728 V N 2.745 122.622 119.914 -0.061 0.000 2.583 1728 V HA 0.279 4.396 4.120 -0.006 0.000 0.287 1728 V C -0.175 175.772 176.094 -0.245 0.000 1.051 1728 V CA -0.599 61.586 62.300 -0.192 0.000 1.010 1728 V CB 1.039 32.684 31.823 -0.296 0.000 0.988 1728 V HN 0.482 nan 8.190 nan 0.000 0.478 1729 L N 6.327 127.427 121.223 -0.205 0.000 2.264 1729 L HA 0.530 4.867 4.340 -0.006 0.000 0.289 1729 L C -1.169 175.596 176.870 -0.175 0.000 1.044 1729 L CA -0.510 54.291 54.840 -0.065 0.000 0.807 1729 L CB 1.049 43.139 42.059 0.052 0.000 1.192 1729 L HN 0.832 nan 8.230 nan 0.000 0.425 1730 Y N 3.772 124.141 120.300 0.115 0.000 2.334 1730 Y HA 0.427 4.974 4.550 -0.006 0.000 0.328 1730 Y C 0.195 176.131 175.900 0.060 0.000 1.130 1730 Y CA -0.495 57.650 58.100 0.075 0.000 1.163 1730 Y CB 1.858 40.358 38.460 0.067 0.000 1.207 1730 Y HN 0.238 nan 8.280 nan 0.000 0.471 1731 V N 2.342 122.298 119.914 0.069 0.000 2.444 1731 V HA 0.426 4.543 4.120 -0.006 0.000 0.294 1731 V C -0.411 175.614 176.094 -0.115 0.000 1.022 1731 V CA -0.861 61.295 62.300 -0.239 0.000 0.850 1731 V CB 1.763 33.218 31.823 -0.613 0.000 0.992 1731 V HN 0.834 nan 8.190 nan 0.000 0.426 1732 T N 4.125 118.656 114.554 -0.038 0.000 2.864 1732 T HA 0.579 4.925 4.350 -0.006 0.000 0.310 1732 T C -0.580 174.162 174.700 0.070 0.000 1.040 1732 T CA -0.678 61.449 62.100 0.045 0.000 0.977 1732 T CB 0.665 69.603 68.868 0.116 0.000 0.976 1732 T HN 0.185 nan 8.240 nan 0.000 0.459 1733 L N 4.686 125.908 121.223 -0.001 0.000 2.461 1733 L HA 0.407 4.743 4.340 -0.006 0.000 0.272 1733 L C -1.270 175.677 176.870 0.127 0.000 1.197 1733 L CA -1.512 53.366 54.840 0.063 0.000 0.836 1733 L CB -0.722 41.346 42.059 0.015 0.000 1.105 1733 L HN 0.577 nan 8.230 nan 0.000 0.477 1734 P HA 0.000 nan 4.420 nan 0.000 0.216 1734 P CA 0.000 63.172 63.100 0.121 0.000 0.800 1734 P CB 0.000 31.769 31.700 0.115 0.000 0.726