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 3p7z_1_B DATA FIRST_RESID 1547 DATA SEQUENCE KFEEFMTRHQ VHEKEEFKAL KTLSIFYQAG TSKAGNPVFY YVARRFKTGQ DATA SEQUENCE INGDLLIYHV LLTLKPYYAK PYEIVVDLTH TGPSNRFKTD FLSKWFVVFP DATA SEQUENCE GFAYDNVSAV YIYNCNSWVR EYTKYHERLL TGLKGSKRLV FIDCPGKLAE DATA SEQUENCE HIEHEQQKLP AATLALEEDL KVFHNALKLA HKDTKVSIKV GSTAVQVTSA DATA SEQUENCE ERTKVLGQSV FLNDIYYASE IEEICLVDEN QFTLTIANQG TPLTFMHQEC DATA SEQUENCE EAIVQSIIHI RTRWELSQPD 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 1547 K HA 0.000 nan 4.320 nan 0.000 0.191 1547 K C 0.000 176.660 176.600 0.100 0.000 0.988 1547 K CA 0.000 56.293 56.287 0.011 0.000 0.838 1547 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 1548 F N 2.124 122.157 119.950 0.138 0.000 2.287 1548 F HA -0.243 4.286 4.527 0.003 0.000 0.301 1548 F C 2.191 178.068 175.800 0.128 0.000 1.069 1548 F CA 1.888 59.984 58.000 0.162 0.000 1.372 1548 F CB 0.393 39.405 39.000 0.020 0.000 1.056 1548 F HN 0.591 nan 8.300 nan 0.000 0.523 1549 E N -0.379 119.963 120.200 0.236 0.000 2.150 1549 E HA -0.237 4.115 4.350 0.003 0.000 0.193 1549 E C 1.884 178.543 176.600 0.098 0.000 0.985 1549 E CA 1.248 57.731 56.400 0.140 0.000 0.814 1549 E CB -0.581 29.169 29.700 0.083 0.000 0.752 1549 E HN 0.435 nan 8.360 nan 0.000 0.466 1550 E N 0.688 120.924 120.200 0.061 0.000 2.190 1550 E HA -0.046 4.305 4.350 0.003 0.000 0.191 1550 E C 1.743 178.356 176.600 0.022 0.000 0.978 1550 E CA 0.052 56.442 56.400 -0.016 0.000 0.839 1550 E CB -0.169 29.463 29.700 -0.113 0.000 0.787 1550 E HN 0.316 nan 8.360 nan 0.000 0.473 1551 F N 1.815 121.731 119.950 -0.058 0.000 2.069 1551 F HA -0.279 4.250 4.527 0.003 0.000 0.298 1551 F C 2.611 178.491 175.800 0.133 0.000 1.113 1551 F CA 2.268 60.258 58.000 -0.015 0.000 1.214 1551 F CB -0.027 38.806 39.000 -0.279 0.000 0.978 1551 F HN 0.066 nan 8.300 nan 0.000 0.474 1552 M N -1.900 117.960 119.600 0.433 0.000 2.288 1552 M HA -0.045 4.437 4.480 0.003 0.000 0.266 1552 M C 1.661 178.062 176.300 0.169 0.000 1.072 1552 M CA 1.781 57.270 55.300 0.314 0.000 1.132 1552 M CB -1.100 31.633 32.600 0.221 0.000 1.386 1552 M HN -0.161 nan 8.290 nan 0.000 0.432 1553 T N 0.877 115.483 114.554 0.086 0.000 2.849 1553 T HA -0.101 4.250 4.350 0.003 0.000 0.270 1553 T C 1.785 176.429 174.700 -0.093 0.000 1.066 1553 T CA 1.626 63.724 62.100 -0.003 0.000 1.130 1553 T CB -0.302 68.551 68.868 -0.025 0.000 0.864 1553 T HN 0.390 nan 8.240 nan 0.000 0.481 1554 R N -0.123 120.275 120.500 -0.171 0.000 2.317 1554 R HA 0.134 4.475 4.340 0.003 0.000 0.208 1554 R C 1.444 177.391 176.300 -0.588 0.000 0.914 1554 R CA 0.480 56.277 56.100 -0.506 0.000 1.060 1554 R CB 0.018 29.776 30.300 -0.903 0.000 1.015 1554 R HN 0.424 nan 8.270 nan 0.000 0.498 1555 H N -1.351 117.620 119.070 -0.165 0.000 3.170 1555 H HA 0.050 4.607 4.556 0.003 0.000 0.264 1555 H C 0.876 176.214 175.328 0.018 0.000 1.113 1555 H CA 0.337 56.358 56.048 -0.045 0.000 1.194 1555 H CB 1.033 30.872 29.762 0.128 0.000 1.553 1555 H HN 0.263 nan 8.280 nan 0.000 0.538 1556 Q N 0.360 120.205 119.800 0.075 0.000 2.291 1556 Q HA 0.009 4.351 4.340 0.003 0.000 0.206 1556 Q C 0.568 176.589 176.000 0.035 0.000 0.976 1556 Q CA 0.863 56.700 55.803 0.057 0.000 0.875 1556 Q CB 0.013 28.766 28.738 0.025 0.000 0.927 1556 Q HN -0.030 nan 8.270 nan 0.000 0.450 1557 V N 2.001 121.905 119.914 -0.018 0.000 2.349 1557 V HA 0.159 4.281 4.120 0.003 0.000 0.284 1557 V C -0.262 175.799 176.094 -0.056 0.000 1.014 1557 V CA -0.899 61.390 62.300 -0.019 0.000 0.826 1557 V CB 1.019 32.811 31.823 -0.051 0.000 1.009 1557 V HN 0.399 nan 8.190 nan 0.000 0.431 1558 H N 2.840 121.871 119.070 -0.066 0.000 2.830 1558 H HA 0.091 4.649 4.556 0.003 0.000 0.382 1558 H C 0.318 175.562 175.328 -0.140 0.000 1.423 1558 H CA 0.095 56.096 56.048 -0.077 0.000 1.464 1558 H CB 0.817 30.592 29.762 0.023 0.000 1.495 1558 H HN 0.672 nan 8.280 nan 0.000 0.617 1559 E N 2.256 122.252 120.200 -0.340 0.000 2.752 1559 E HA -0.096 4.256 4.350 0.003 0.000 0.241 1559 E C 0.379 177.001 176.600 0.037 0.000 1.016 1559 E CA 0.406 56.645 56.400 -0.268 0.000 0.952 1559 E CB 0.467 30.078 29.700 -0.147 0.000 0.921 1559 E HN 0.328 nan 8.360 nan 0.000 0.515 1560 K N 2.680 123.109 120.400 0.049 0.000 2.774 1560 K HA 0.021 4.343 4.320 0.003 0.000 0.297 1560 K C 0.801 177.507 176.600 0.177 0.000 1.044 1560 K CA -0.008 56.344 56.287 0.108 0.000 1.011 1560 K CB 0.256 32.804 32.500 0.080 0.000 1.214 1560 K HN 0.431 nan 8.250 nan 0.000 0.477 1561 E N 0.330 120.611 120.200 0.136 0.000 2.431 1561 E HA -0.044 4.308 4.350 0.003 0.000 0.200 1561 E C 1.382 178.048 176.600 0.109 0.000 0.995 1561 E CA 0.062 56.535 56.400 0.121 0.000 0.915 1561 E CB 0.557 30.305 29.700 0.081 0.000 0.930 1561 E HN 0.333 nan 8.360 nan 0.000 0.496 1562 E N 0.518 120.789 120.200 0.118 0.000 2.076 1562 E HA -0.136 4.215 4.350 0.003 0.000 0.190 1562 E C 1.804 178.477 176.600 0.121 0.000 0.979 1562 E CA 0.582 57.040 56.400 0.096 0.000 0.807 1562 E CB -0.299 29.453 29.700 0.087 0.000 0.761 1562 E HN 0.241 nan 8.360 nan 0.000 0.454 1563 F N 2.838 122.816 119.950 0.045 0.000 2.126 1563 F HA -0.191 4.338 4.527 0.003 0.000 0.299 1563 F C 1.935 177.768 175.800 0.055 0.000 1.096 1563 F CA 1.625 59.666 58.000 0.068 0.000 1.255 1563 F CB 0.034 39.096 39.000 0.103 0.000 0.997 1563 F HN -0.142 nan 8.300 nan 0.000 0.479 1564 K N 0.311 120.746 120.400 0.058 0.000 2.360 1564 K HA -0.053 4.269 4.320 0.003 0.000 0.201 1564 K C 2.177 178.703 176.600 -0.125 0.000 1.046 1564 K CA 0.781 57.036 56.287 -0.053 0.000 0.945 1564 K CB -0.391 32.183 32.500 0.124 0.000 0.750 1564 K HN 0.403 nan 8.250 nan 0.000 0.464 1565 A N 1.269 124.033 122.820 -0.093 0.000 2.014 1565 A HA -0.065 4.256 4.320 0.003 0.000 0.218 1565 A C 2.017 179.515 177.584 -0.143 0.000 1.163 1565 A CA 0.848 52.836 52.037 -0.081 0.000 0.652 1565 A CB -0.415 18.564 19.000 -0.035 0.000 0.808 1565 A HN 0.158 nan 8.150 nan 0.000 0.449 1566 L N -0.703 120.368 121.223 -0.254 0.000 2.079 1566 L HA -0.229 4.112 4.340 0.003 0.000 0.210 1566 L C 2.587 179.234 176.870 -0.371 0.000 1.081 1566 L CA 1.869 56.505 54.840 -0.340 0.000 0.752 1566 L CB -0.300 41.428 42.059 -0.553 0.000 0.896 1566 L HN 0.390 nan 8.230 nan 0.000 0.433 1567 K N 0.203 120.393 120.400 -0.351 0.000 2.057 1567 K HA -0.174 4.147 4.320 0.003 0.000 0.207 1567 K C 2.064 178.626 176.600 -0.064 0.000 1.049 1567 K CA 2.048 58.257 56.287 -0.131 0.000 0.931 1567 K CB -0.440 32.037 32.500 -0.038 0.000 0.714 1567 K HN 0.408 nan 8.250 nan 0.000 0.440 1568 T N -0.852 113.655 114.554 -0.077 0.000 2.951 1568 T HA -0.116 4.236 4.350 0.003 0.000 0.268 1568 T C 1.613 176.277 174.700 -0.059 0.000 1.073 1568 T CA 1.079 63.144 62.100 -0.059 0.000 1.134 1568 T CB -0.481 68.358 68.868 -0.048 0.000 0.884 1568 T HN 0.305 nan 8.240 nan 0.000 0.479 1569 L N -0.449 120.742 121.223 -0.054 0.000 2.599 1569 L HA 0.499 4.840 4.340 0.003 0.000 0.230 1569 L C 0.603 177.470 176.870 -0.006 0.000 1.141 1569 L CA -0.129 54.692 54.840 -0.032 0.000 0.877 1569 L CB -0.832 41.215 42.059 -0.019 0.000 1.009 1569 L HN 0.103 nan 8.230 nan 0.000 0.447 1570 S N 0.209 115.911 115.700 0.003 0.000 3.524 1570 S HA -0.231 4.241 4.470 0.003 0.000 0.377 1570 S C 0.936 175.679 174.600 0.238 0.000 0.949 1570 S CA 1.024 59.266 58.200 0.070 0.000 1.264 1570 S CB -1.841 61.269 63.200 -0.150 0.000 0.918 1570 S HN 0.752 nan 8.310 nan 0.000 0.517 1571 I N -0.763 119.960 120.570 0.254 0.000 2.703 1571 I HA 0.318 4.490 4.170 0.003 0.000 0.259 1571 I C 0.318 176.684 176.117 0.415 0.000 1.151 1571 I CA 1.013 62.458 61.300 0.241 0.000 1.470 1571 I CB 0.286 38.429 38.000 0.239 0.000 1.112 1571 I HN 0.443 nan 8.210 nan 0.000 0.437 1572 F N 2.095 122.302 119.950 0.430 0.000 2.607 1572 F HA 0.440 4.968 4.527 0.002 0.000 0.322 1572 F C -1.401 174.675 175.800 0.461 0.000 1.176 1572 F CA -0.828 57.419 58.000 0.413 0.000 0.977 1572 F CB 1.165 40.462 39.000 0.495 0.000 1.242 1572 F HN 0.057 nan 8.300 nan 0.000 0.465 1573 Y N 2.999 123.137 120.300 -0.271 0.000 2.609 1573 Y HA 0.534 5.085 4.550 0.002 0.000 0.336 1573 Y C -1.605 174.132 175.900 -0.271 0.000 1.129 1573 Y CA -1.252 56.750 58.100 -0.164 0.000 1.040 1573 Y CB 0.997 39.439 38.460 -0.031 0.000 1.310 1573 Y HN 0.561 nan 8.280 nan 0.000 0.460 1574 Q N 2.174 121.889 119.800 -0.141 0.000 2.257 1574 Q HA 0.771 5.112 4.340 0.003 0.000 0.255 1574 Q C -1.503 174.393 176.000 -0.173 0.000 0.920 1574 Q CA -0.354 55.113 55.803 -0.559 0.000 0.927 1574 Q CB 1.603 29.748 28.738 -0.988 0.000 1.229 1574 Q HN 1.077 nan 8.270 nan 0.000 0.433 1575 A N 2.700 125.434 122.820 -0.143 0.000 2.480 1575 A HA 0.685 5.007 4.320 0.003 0.000 0.289 1575 A C -0.187 177.426 177.584 0.048 0.000 1.044 1575 A CA 0.180 52.252 52.037 0.058 0.000 0.761 1575 A CB 0.782 19.932 19.000 0.250 0.000 1.289 1575 A HN 1.155 nan 8.150 nan 0.000 0.401 1576 G N 0.955 109.749 108.800 -0.009 0.000 2.829 1576 G HA2 0.303 4.265 3.960 0.003 0.000 0.628 1576 G HA3 0.303 4.265 3.960 0.003 0.000 0.628 1576 G C -0.309 174.568 174.900 -0.039 0.000 1.412 1576 G CA -0.181 44.920 45.100 0.000 0.000 0.864 1576 G HN 1.665 nan 8.290 nan 0.000 0.544 1577 T N 0.639 115.187 114.554 -0.009 0.000 2.861 1577 T HA 0.726 5.077 4.350 0.003 0.000 0.287 1577 T C 0.719 175.428 174.700 0.015 0.000 1.003 1577 T CA 0.248 62.348 62.100 0.000 0.000 0.977 1577 T CB 1.526 70.406 68.868 0.020 0.000 0.996 1577 T HN 1.679 nan 8.240 nan 0.000 0.448 1578 S N 2.084 117.802 115.700 0.030 0.000 2.608 1578 S HA 0.251 4.723 4.470 0.003 0.000 0.261 1578 S C 1.149 175.779 174.600 0.050 0.000 1.314 1578 S CA -0.634 57.593 58.200 0.045 0.000 0.992 1578 S CB 0.654 63.911 63.200 0.095 0.000 0.935 1578 S HN 0.687 nan 8.310 nan 0.000 0.564 1579 K N 0.645 121.076 120.400 0.051 0.000 2.280 1579 K HA -0.014 4.307 4.320 0.003 0.000 0.202 1579 K C 1.941 178.575 176.600 0.057 0.000 1.047 1579 K CA 1.122 57.436 56.287 0.045 0.000 0.942 1579 K CB -0.496 32.024 32.500 0.033 0.000 0.739 1579 K HN 0.715 nan 8.250 nan 0.000 0.457 1580 A N 0.670 123.537 122.820 0.079 0.000 2.208 1580 A HA 0.174 4.496 4.320 0.003 0.000 0.209 1580 A C 1.342 178.968 177.584 0.070 0.000 1.161 1580 A CA 0.744 52.828 52.037 0.078 0.000 0.782 1580 A CB -0.294 18.764 19.000 0.096 0.000 0.816 1580 A HN 0.381 nan 8.150 nan 0.000 0.477 1581 G N -0.547 108.293 108.800 0.067 0.000 2.165 1581 G HA2 -0.189 3.772 3.960 0.003 0.000 0.226 1581 G HA3 -0.189 3.772 3.960 0.003 0.000 0.226 1581 G C -0.451 174.498 174.900 0.081 0.000 1.035 1581 G CA 0.048 45.187 45.100 0.065 0.000 0.744 1581 G HN 0.464 nan 8.290 nan 0.000 0.501 1582 N N 0.451 119.205 118.700 0.090 0.000 2.319 1582 N HA 0.562 5.303 4.740 0.003 0.000 0.305 1582 N C -2.938 172.631 175.510 0.098 0.000 1.103 1582 N CA -1.602 51.520 53.050 0.120 0.000 0.815 1582 N CB 2.087 40.653 38.487 0.132 0.000 1.288 1582 N HN -0.043 nan 8.380 nan 0.000 0.493 1583 P HA 0.090 nan 4.420 nan 0.000 0.268 1583 P C -0.465 176.774 177.300 -0.102 0.000 1.204 1583 P CA -0.053 63.027 63.100 -0.033 0.000 0.768 1583 P CB 0.679 32.382 31.700 0.004 0.000 0.842 1584 V N 4.756 124.489 119.914 -0.302 0.000 2.483 1584 V HA 0.458 4.580 4.120 0.003 0.000 0.295 1584 V C -0.164 175.551 176.094 -0.632 0.000 1.035 1584 V CA -0.252 61.874 62.300 -0.290 0.000 0.896 1584 V CB 0.750 32.426 31.823 -0.245 0.000 0.986 1584 V HN 0.344 nan 8.190 nan 0.000 0.447 1585 F N 2.853 122.582 119.950 -0.368 0.000 2.546 1585 F HA 0.658 5.186 4.527 0.002 0.000 0.320 1585 F C -0.554 174.846 175.800 -0.667 0.000 1.076 1585 F CA -0.773 56.910 58.000 -0.528 0.000 0.928 1585 F CB 1.704 40.420 39.000 -0.472 0.000 1.189 1585 F HN 0.315 nan 8.300 nan 0.000 0.465 1586 Y N 1.345 121.275 120.300 -0.616 0.000 2.364 1586 Y HA 0.402 4.954 4.550 0.003 0.000 0.340 1586 Y C -1.100 174.597 175.900 -0.339 0.000 0.975 1586 Y CA -1.023 56.745 58.100 -0.553 0.000 1.089 1586 Y CB 1.606 39.490 38.460 -0.960 0.000 1.192 1586 Y HN 0.493 nan 8.280 nan 0.000 0.454 1587 Y N 3.256 123.599 120.300 0.072 0.000 2.345 1587 Y HA 0.577 5.129 4.550 0.003 0.000 0.331 1587 Y C -1.155 174.845 175.900 0.167 0.000 0.959 1587 Y CA -1.344 56.902 58.100 0.243 0.000 1.204 1587 Y CB 0.965 39.598 38.460 0.289 0.000 1.135 1587 Y HN 0.372 nan 8.280 nan 0.000 0.477 1588 V N 8.150 127.873 119.914 -0.318 0.000 2.299 1588 V HA 0.257 4.378 4.120 0.003 0.000 0.255 1588 V C 1.162 176.967 176.094 -0.481 0.000 1.100 1588 V CA 0.425 62.583 62.300 -0.237 0.000 0.938 1588 V CB -0.202 31.597 31.823 -0.039 0.000 1.139 1588 V HN 1.064 nan 8.190 nan 0.000 0.490 1589 A N 6.231 128.827 122.820 -0.374 0.000 1.892 1589 A HA -0.209 4.112 4.320 0.003 0.000 0.218 1589 A C 2.238 179.784 177.584 -0.063 0.000 1.188 1589 A CA 2.124 54.035 52.037 -0.210 0.000 0.631 1589 A CB -0.389 18.637 19.000 0.043 0.000 0.822 1589 A HN 0.897 nan 8.150 nan 0.000 0.447 1590 R N -0.658 119.829 120.500 -0.022 0.000 2.293 1590 R HA -0.018 4.323 4.340 0.003 0.000 0.219 1590 R C 1.488 177.810 176.300 0.036 0.000 1.091 1590 R CA 1.328 57.445 56.100 0.028 0.000 1.004 1590 R CB -0.331 30.027 30.300 0.097 0.000 0.865 1590 R HN 0.450 nan 8.270 nan 0.000 0.469 1591 R N 0.069 120.580 120.500 0.019 0.000 2.310 1591 R HA 0.117 4.458 4.340 0.003 0.000 0.202 1591 R C -0.450 175.928 176.300 0.129 0.000 0.933 1591 R CA -0.023 56.103 56.100 0.044 0.000 1.054 1591 R CB 0.149 30.464 30.300 0.025 0.000 0.985 1591 R HN 0.147 nan 8.270 nan 0.000 0.489 1592 F N 1.666 121.631 119.950 0.025 0.000 2.427 1592 F HA 0.328 4.856 4.527 0.002 0.000 0.346 1592 F C -0.511 175.348 175.800 0.097 0.000 1.120 1592 F CA -0.993 57.084 58.000 0.128 0.000 1.033 1592 F CB 0.848 40.031 39.000 0.306 0.000 1.126 1592 F HN -0.390 nan 8.300 nan 0.000 0.462 1593 K N 5.439 125.429 120.400 -0.683 0.000 2.293 1593 K HA 0.214 4.536 4.320 0.003 0.000 0.267 1593 K C 0.952 177.030 176.600 -0.870 0.000 1.010 1593 K CA -0.275 55.668 56.287 -0.572 0.000 0.875 1593 K CB 1.486 33.820 32.500 -0.276 0.000 1.106 1593 K HN 0.797 nan 8.250 nan 0.000 0.450 1594 T N 1.629 115.842 114.554 -0.567 0.000 2.565 1594 T HA -0.237 4.114 4.350 0.003 0.000 0.265 1594 T C 1.744 176.340 174.700 -0.172 0.000 1.082 1594 T CA 2.412 64.370 62.100 -0.237 0.000 1.173 1594 T CB -0.145 68.769 68.868 0.078 0.000 0.864 1594 T HN 0.803 nan 8.240 nan 0.000 0.425 1595 G N 0.248 108.977 108.800 -0.119 0.000 2.408 1595 G HA2 -0.116 3.846 3.960 0.003 0.000 0.215 1595 G HA3 -0.116 3.846 3.960 0.003 0.000 0.215 1595 G C 1.491 176.338 174.900 -0.088 0.000 1.156 1595 G CA 0.333 45.393 45.100 -0.066 0.000 0.793 1595 G HN 0.530 nan 8.290 nan 0.000 0.535 1596 Q N -0.505 119.214 119.800 -0.135 0.000 2.311 1596 Q HA 0.208 4.549 4.340 0.003 0.000 0.203 1596 Q C 0.300 176.245 176.000 -0.092 0.000 0.954 1596 Q CA 0.354 56.095 55.803 -0.102 0.000 0.885 1596 Q CB 0.360 29.036 28.738 -0.104 0.000 0.963 1596 Q HN 0.414 nan 8.270 nan 0.000 0.471 1597 I N 1.512 121.993 120.570 -0.148 0.000 2.406 1597 I HA 0.164 4.336 4.170 0.003 0.000 0.290 1597 I C -0.368 175.784 176.117 0.058 0.000 0.999 1597 I CA -1.032 60.251 61.300 -0.029 0.000 1.124 1597 I CB 1.380 39.391 38.000 0.018 0.000 1.289 1597 I HN -0.047 nan 8.210 nan 0.000 0.441 1598 N N 4.549 123.290 118.700 0.068 0.000 2.427 1598 N HA 0.059 4.801 4.740 0.003 0.000 0.269 1598 N C 1.071 176.598 175.510 0.029 0.000 1.235 1598 N CA 0.378 53.447 53.050 0.032 0.000 0.934 1598 N CB 1.550 40.055 38.487 0.031 0.000 1.121 1598 N HN 0.821 nan 8.380 nan 0.000 0.480 1599 G N 3.341 112.035 108.800 -0.177 0.000 2.491 1599 G HA2 -0.297 3.665 3.960 0.003 0.000 0.218 1599 G HA3 -0.297 3.665 3.960 0.003 0.000 0.218 1599 G C 0.998 175.821 174.900 -0.129 0.000 1.180 1599 G CA 0.634 45.393 45.100 -0.567 0.000 0.774 1599 G HN 0.603 nan 8.290 nan 0.000 0.562 1600 D N 0.048 120.403 120.400 -0.075 0.000 2.182 1600 D HA -0.075 4.567 4.640 0.003 0.000 0.201 1600 D C 2.485 178.817 176.300 0.054 0.000 0.986 1600 D CA 0.503 54.495 54.000 -0.013 0.000 0.847 1600 D CB -0.165 40.603 40.800 -0.053 0.000 0.942 1600 D HN 0.207 nan 8.370 nan 0.000 0.467 1601 L N 0.268 121.563 121.223 0.119 0.000 2.044 1601 L HA -0.043 4.298 4.340 0.003 0.000 0.205 1601 L C 2.362 179.451 176.870 0.366 0.000 1.075 1601 L CA 0.889 55.905 54.840 0.293 0.000 0.747 1601 L CB -0.666 41.560 42.059 0.280 0.000 0.903 1601 L HN 0.104 nan 8.230 nan 0.000 0.435 1602 L N -0.609 120.778 121.223 0.273 0.000 1.955 1602 L HA -0.266 4.076 4.340 0.003 0.000 0.213 1602 L C 2.480 179.513 176.870 0.272 0.000 1.072 1602 L CA 1.638 56.674 54.840 0.325 0.000 0.755 1602 L CB -0.382 41.903 42.059 0.375 0.000 0.888 1602 L HN 0.268 nan 8.230 nan 0.000 0.432 1603 I N -0.708 119.892 120.570 0.050 0.000 2.315 1603 I HA -0.368 3.804 4.170 0.003 0.000 0.251 1603 I C 2.407 178.417 176.117 -0.179 0.000 1.125 1603 I CA 1.927 62.993 61.300 -0.390 0.000 1.392 1603 I CB -0.623 36.818 38.000 -0.930 0.000 1.065 1603 I HN 0.459 nan 8.210 nan 0.000 0.424 1604 Y N 1.191 121.408 120.300 -0.139 0.000 2.314 1604 Y HA -0.259 4.293 4.550 0.003 0.000 0.293 1604 Y C 2.685 178.631 175.900 0.077 0.000 1.129 1604 Y CA 2.179 60.195 58.100 -0.140 0.000 1.201 1604 Y CB -0.839 37.531 38.460 -0.149 0.000 0.999 1604 Y HN 0.457 nan 8.280 nan 0.000 0.541 1605 H N -0.617 118.505 119.070 0.087 0.000 2.423 1605 H HA -0.088 4.470 4.556 0.003 0.000 0.297 1605 H C 1.860 177.219 175.328 0.052 0.000 1.075 1605 H CA 2.090 58.193 56.048 0.092 0.000 1.342 1605 H CB -0.363 29.440 29.762 0.068 0.000 1.395 1605 H HN 0.209 nan 8.280 nan 0.000 0.530 1606 V N 0.476 120.351 119.914 -0.064 0.000 2.453 1606 V HA -0.177 3.945 4.120 0.003 0.000 0.247 1606 V C 3.188 179.240 176.094 -0.070 0.000 1.048 1606 V CA 1.405 63.603 62.300 -0.170 0.000 1.049 1606 V CB -1.060 30.638 31.823 -0.209 0.000 0.672 1606 V HN 0.609 nan 8.190 nan 0.000 0.457 1607 L N -0.697 120.492 121.223 -0.056 0.000 2.012 1607 L HA -0.093 4.249 4.340 0.003 0.000 0.210 1607 L C 2.438 179.204 176.870 -0.174 0.000 1.073 1607 L CA 2.591 57.404 54.840 -0.044 0.000 0.748 1607 L CB -1.483 40.355 42.059 -0.367 0.000 0.891 1607 L HN 0.364 nan 8.230 nan 0.000 0.431 1608 L N -0.662 120.367 121.223 -0.323 0.000 2.131 1608 L HA -0.185 4.156 4.340 0.003 0.000 0.210 1608 L C 2.805 179.620 176.870 -0.091 0.000 1.092 1608 L CA 1.720 56.424 54.840 -0.227 0.000 0.759 1608 L CB -0.961 40.932 42.059 -0.276 0.000 0.903 1608 L HN 0.550 nan 8.230 nan 0.000 0.435 1609 T N 0.017 114.522 114.554 -0.082 0.000 2.812 1609 T HA -0.065 4.286 4.350 0.003 0.000 0.264 1609 T C 1.932 176.697 174.700 0.109 0.000 1.042 1609 T CA 1.026 63.172 62.100 0.076 0.000 1.140 1609 T CB -0.042 68.932 68.868 0.178 0.000 0.870 1609 T HN 0.198 nan 8.240 nan 0.000 0.445 1610 L N 0.467 121.630 121.223 -0.101 0.000 2.341 1610 L HA 0.117 4.459 4.340 0.003 0.000 0.214 1610 L C 2.460 178.930 176.870 -0.667 0.000 1.115 1610 L CA 0.464 55.067 54.840 -0.394 0.000 0.820 1610 L CB -0.332 41.477 42.059 -0.416 0.000 0.944 1610 L HN 0.138 nan 8.230 nan 0.000 0.452 1611 K N 1.500 121.531 120.400 -0.615 0.000 2.071 1611 K HA -0.211 4.110 4.320 0.003 0.000 0.217 1611 K C -0.696 175.514 176.600 -0.650 0.000 1.054 1611 K CA 2.152 57.952 56.287 -0.811 0.000 0.937 1611 K CB -1.295 31.087 32.500 -0.197 0.000 0.719 1611 K HN 0.132 nan 8.250 nan 0.000 0.454 1612 P HA -0.054 nan 4.420 nan 0.000 0.221 1612 P C 0.582 177.673 177.300 -0.350 0.000 1.150 1612 P CA 1.190 64.112 63.100 -0.296 0.000 0.800 1612 P CB 0.018 31.519 31.700 -0.332 0.000 0.787 1613 Y N -1.850 118.328 120.300 -0.205 0.000 2.396 1613 Y HA -0.029 4.523 4.550 0.003 0.000 0.292 1613 Y C 2.173 178.024 175.900 -0.081 0.000 1.128 1613 Y CA 0.257 58.309 58.100 -0.079 0.000 1.194 1613 Y CB -1.269 37.243 38.460 0.086 0.000 1.124 1613 Y HN -0.051 nan 8.280 nan 0.000 0.543 1614 Y N -0.648 119.588 120.300 -0.108 0.000 2.680 1614 Y HA 0.251 4.803 4.550 0.002 0.000 0.303 1614 Y C 1.642 177.727 175.900 0.308 0.000 1.166 1614 Y CA -0.465 57.548 58.100 -0.144 0.000 1.344 1614 Y CB -1.610 36.650 38.460 -0.332 0.000 1.002 1614 Y HN 0.044 nan 8.280 nan 0.000 0.537 1615 A N 0.158 123.365 122.820 0.646 0.000 2.208 1615 A HA 0.155 4.476 4.320 0.003 0.000 0.209 1615 A C 0.974 178.725 177.584 0.279 0.000 1.161 1615 A CA 0.063 52.374 52.037 0.455 0.000 0.782 1615 A CB -0.127 19.008 19.000 0.225 0.000 0.816 1615 A HN 0.399 nan 8.150 nan 0.000 0.477 1616 K N -0.668 119.927 120.400 0.324 0.000 2.433 1616 K HA 0.477 4.798 4.320 0.003 0.000 0.252 1616 K C -3.107 173.723 176.600 0.383 0.000 1.015 1616 K CA -2.565 53.885 56.287 0.270 0.000 0.860 1616 K CB 1.138 33.758 32.500 0.201 0.000 1.359 1616 K HN -0.219 nan 8.250 nan 0.000 0.452 1617 P HA -0.072 nan 4.420 nan 0.000 0.265 1617 P C -1.469 176.054 177.300 0.372 0.000 1.187 1617 P CA 0.526 63.766 63.100 0.233 0.000 0.766 1617 P CB 0.037 31.818 31.700 0.135 0.000 0.820 1618 Y N -1.456 118.926 120.300 0.136 0.000 2.641 1618 Y HA 0.630 5.182 4.550 0.002 0.000 0.333 1618 Y C -1.214 174.747 175.900 0.102 0.000 1.174 1618 Y CA -1.212 56.991 58.100 0.172 0.000 1.057 1618 Y CB 1.226 39.868 38.460 0.302 0.000 1.322 1618 Y HN 0.294 nan 8.280 nan 0.000 0.457 1619 E N 2.407 122.712 120.200 0.176 0.000 2.288 1619 E HA 0.689 5.041 4.350 0.003 0.000 0.268 1619 E C -1.430 175.233 176.600 0.104 0.000 0.885 1619 E CA -0.996 55.409 56.400 0.008 0.000 0.767 1619 E CB 3.230 32.974 29.700 0.073 0.000 1.220 1619 E HN 0.594 nan 8.360 nan 0.000 0.427 1620 I N 1.779 122.326 120.570 -0.039 0.000 2.465 1620 I HA 0.310 4.482 4.170 0.003 0.000 0.291 1620 I C -0.800 175.284 176.117 -0.055 0.000 1.014 1620 I CA -1.148 60.150 61.300 -0.004 0.000 1.093 1620 I CB 1.900 39.912 38.000 0.020 0.000 1.267 1620 I HN 0.187 nan 8.210 nan 0.000 0.431 1621 V N 7.059 126.889 119.914 -0.140 0.000 2.333 1621 V HA 0.236 4.357 4.120 0.003 0.000 0.274 1621 V C 0.076 176.188 176.094 0.031 0.000 1.028 1621 V CA -0.625 61.631 62.300 -0.074 0.000 0.851 1621 V CB 1.569 33.194 31.823 -0.329 0.000 1.000 1621 V HN 0.400 nan 8.190 nan 0.000 0.456 1622 V N 4.259 124.226 119.914 0.088 0.000 2.334 1622 V HA 0.232 4.354 4.120 0.003 0.000 0.267 1622 V C 0.114 176.320 176.094 0.187 0.000 1.040 1622 V CA -0.393 61.998 62.300 0.153 0.000 0.866 1622 V CB 1.369 33.239 31.823 0.078 0.000 1.019 1622 V HN 0.873 nan 8.190 nan 0.000 0.468 1623 D N 4.921 125.436 120.400 0.190 0.000 2.365 1623 D HA 0.223 4.864 4.640 0.003 0.000 0.237 1623 D C 0.577 176.975 176.300 0.162 0.000 1.190 1623 D CA -0.043 54.068 54.000 0.184 0.000 0.867 1623 D CB 1.035 41.897 40.800 0.104 0.000 1.050 1623 D HN 0.459 nan 8.370 nan 0.000 0.491 1624 L N 3.032 124.372 121.223 0.194 0.000 2.685 1624 L HA 0.133 4.475 4.340 0.003 0.000 0.233 1624 L C 0.703 177.653 176.870 0.135 0.000 1.173 1624 L CA -0.139 54.790 54.840 0.149 0.000 0.961 1624 L CB -0.122 42.031 42.059 0.157 0.000 1.217 1624 L HN 0.262 nan 8.230 nan 0.000 0.478 1625 T N 0.586 115.236 114.554 0.161 0.000 2.831 1625 T HA -0.106 4.246 4.350 0.003 0.000 0.291 1625 T C 0.927 175.718 174.700 0.152 0.000 0.981 1625 T CA 0.573 62.764 62.100 0.151 0.000 1.174 1625 T CB -0.306 68.662 68.868 0.167 0.000 0.929 1625 T HN 0.409 nan 8.240 nan 0.000 0.532 1626 H N 1.406 120.447 119.070 -0.048 0.000 2.861 1626 H HA -0.174 4.383 4.556 0.003 0.000 0.289 1626 H C -0.382 174.894 175.328 -0.088 0.000 1.176 1626 H CA 0.878 56.863 56.048 -0.105 0.000 1.146 1626 H CB -1.326 28.399 29.762 -0.062 0.000 1.330 1626 H HN 0.585 nan 8.280 nan 0.000 0.379 1627 T N 0.382 114.871 114.554 -0.109 0.000 2.779 1627 T HA 0.463 4.814 4.350 0.003 0.000 0.296 1627 T C 1.016 175.432 174.700 -0.473 0.000 0.938 1627 T CA 0.390 62.375 62.100 -0.193 0.000 1.119 1627 T CB 1.554 70.401 68.868 -0.035 0.000 0.891 1627 T HN 0.553 nan 8.240 nan 0.000 0.526 1628 G N 3.359 111.685 108.800 -0.790 0.000 3.176 1628 G HA2 0.531 4.493 3.960 0.003 0.000 0.272 1628 G HA3 0.531 4.493 3.960 0.003 0.000 0.272 1628 G C -2.115 171.764 174.900 -1.701 0.000 1.349 1628 G CA -1.359 42.945 45.100 -1.327 0.000 0.953 1628 G HN 0.274 nan 8.290 nan 0.000 0.559 1629 P HA -0.126 nan 4.420 nan 0.000 0.216 1629 P C 2.138 179.313 177.300 -0.208 0.000 1.153 1629 P CA 2.368 65.207 63.100 -0.435 0.000 0.858 1629 P CB 0.061 31.697 31.700 -0.105 0.000 0.789 1630 S N -1.737 113.818 115.700 -0.242 0.000 2.547 1630 S HA -0.074 4.398 4.470 0.003 0.000 0.235 1630 S C 1.175 175.706 174.600 -0.114 0.000 0.980 1630 S CA 1.053 59.176 58.200 -0.128 0.000 0.941 1630 S CB -1.333 61.797 63.200 -0.115 0.000 0.763 1630 S HN 0.300 nan 8.310 nan 0.000 0.532 1631 N N 0.845 119.457 118.700 -0.146 0.000 2.171 1631 N HA 0.136 4.878 4.740 0.003 0.000 0.212 1631 N C 0.150 175.773 175.510 0.188 0.000 1.184 1631 N CA -0.515 52.545 53.050 0.017 0.000 0.888 1631 N CB 0.347 38.791 38.487 -0.072 0.000 1.038 1631 N HN 0.483 nan 8.380 nan 0.000 0.517 1632 R N 1.014 121.625 120.500 0.184 0.000 2.734 1632 R HA 0.080 4.422 4.340 0.003 0.000 0.266 1632 R C -0.974 175.675 176.300 0.583 0.000 1.044 1632 R CA 0.025 56.339 56.100 0.357 0.000 1.128 1632 R CB 0.140 30.852 30.300 0.688 0.000 1.010 1632 R HN -0.035 nan 8.270 nan 0.000 0.461 1633 F N 2.110 122.361 119.950 0.502 0.000 2.404 1633 F HA 0.265 4.794 4.527 0.003 0.000 0.358 1633 F C 0.823 176.981 175.800 0.596 0.000 1.120 1633 F CA -1.013 57.358 58.000 0.619 0.000 1.144 1633 F CB 1.280 40.540 39.000 0.433 0.000 1.133 1633 F HN 0.333 nan 8.300 nan 0.000 0.495 1634 K N 1.964 122.819 120.400 0.760 0.000 2.380 1634 K HA 0.015 4.336 4.320 0.003 0.000 0.267 1634 K C 1.216 178.100 176.600 0.474 0.000 0.990 1634 K CA -0.015 56.606 56.287 0.558 0.000 0.946 1634 K CB 0.742 33.500 32.500 0.430 0.000 0.937 1634 K HN 0.666 nan 8.250 nan 0.000 0.491 1635 T N 2.089 116.896 114.554 0.422 0.000 2.594 1635 T HA -0.221 4.131 4.350 0.003 0.000 0.266 1635 T C 1.129 175.971 174.700 0.237 0.000 1.070 1635 T CA 1.975 64.269 62.100 0.324 0.000 1.166 1635 T CB -0.227 68.838 68.868 0.329 0.000 0.862 1635 T HN 0.585 nan 8.240 nan 0.000 0.436 1636 D N -0.024 120.520 120.400 0.240 0.000 2.144 1636 D HA -0.037 4.605 4.640 0.003 0.000 0.199 1636 D C 1.698 178.138 176.300 0.233 0.000 0.984 1636 D CA 0.687 54.803 54.000 0.193 0.000 0.834 1636 D CB -0.418 40.484 40.800 0.170 0.000 0.955 1636 D HN 0.373 nan 8.370 nan 0.000 0.465 1637 F N 1.186 121.226 119.950 0.149 0.000 2.206 1637 F HA -0.046 4.482 4.527 0.002 0.000 0.298 1637 F C 1.987 177.901 175.800 0.191 0.000 1.090 1637 F CA 0.418 58.484 58.000 0.109 0.000 1.323 1637 F CB -0.381 38.700 39.000 0.136 0.000 1.028 1637 F HN -0.121 nan 8.300 nan 0.000 0.492 1638 L N 0.663 121.993 121.223 0.178 0.000 2.079 1638 L HA -0.180 4.162 4.340 0.003 0.000 0.210 1638 L C 2.577 179.649 176.870 0.336 0.000 1.081 1638 L CA 2.361 57.343 54.840 0.237 0.000 0.752 1638 L CB -1.198 40.996 42.059 0.226 0.000 0.896 1638 L HN 0.313 nan 8.230 nan 0.000 0.433 1639 S N -1.763 114.064 115.700 0.212 0.000 2.447 1639 S HA -0.154 4.318 4.470 0.003 0.000 0.233 1639 S C 1.959 176.694 174.600 0.225 0.000 1.006 1639 S CA 0.683 59.013 58.200 0.217 0.000 0.957 1639 S CB -0.551 62.683 63.200 0.056 0.000 0.773 1639 S HN 0.503 nan 8.310 nan 0.000 0.507 1640 K N 0.438 120.852 120.400 0.023 0.000 2.057 1640 K HA -0.092 4.230 4.320 0.003 0.000 0.207 1640 K C 1.573 178.078 176.600 -0.159 0.000 1.049 1640 K CA 1.597 57.792 56.287 -0.152 0.000 0.931 1640 K CB -0.332 31.942 32.500 -0.377 0.000 0.714 1640 K HN 0.556 nan 8.250 nan 0.000 0.440 1641 W N 0.047 121.229 121.300 -0.197 0.000 2.424 1641 W HA -0.136 4.525 4.660 0.003 0.000 0.264 1641 W C 1.401 177.849 176.519 -0.117 0.000 1.229 1641 W CA 0.550 57.770 57.345 -0.209 0.000 1.208 1641 W CB -0.374 28.815 29.460 -0.451 0.000 1.127 1641 W HN 0.010 nan 8.180 nan 0.000 0.588 1642 F N -0.987 119.048 119.950 0.141 0.000 2.765 1642 F HA 0.068 4.597 4.527 0.002 0.000 0.302 1642 F C 1.823 177.630 175.800 0.011 0.000 1.111 1642 F CA 0.571 58.557 58.000 -0.023 0.000 1.359 1642 F CB -0.485 38.450 39.000 -0.108 0.000 1.097 1642 F HN -0.118 nan 8.300 nan 0.000 0.577 1643 V N -3.875 116.165 119.914 0.210 0.000 3.431 1643 V HA 0.097 4.218 4.120 0.003 0.000 0.255 1643 V C 1.534 177.654 176.094 0.043 0.000 1.403 1643 V CA 0.634 63.008 62.300 0.122 0.000 1.101 1643 V CB -0.262 31.591 31.823 0.051 0.000 0.891 1643 V HN 0.005 nan 8.190 nan 0.000 0.446 1644 V N -2.661 117.197 119.914 -0.093 0.000 3.141 1644 V HA 0.293 4.414 4.120 0.003 0.000 0.265 1644 V C 0.881 176.655 176.094 -0.533 0.000 1.126 1644 V CA 0.656 62.734 62.300 -0.370 0.000 1.141 1644 V CB -1.337 30.102 31.823 -0.641 0.000 0.743 1644 V HN 0.327 nan 8.190 nan 0.000 0.492 1645 F N 0.733 120.608 119.950 -0.125 0.000 2.458 1645 F HA 0.731 5.259 4.527 0.003 0.000 0.330 1645 F C -2.155 173.347 175.800 -0.498 0.000 1.082 1645 F CA -3.029 54.706 58.000 -0.443 0.000 0.995 1645 F CB 0.840 39.347 39.000 -0.822 0.000 1.170 1645 F HN -0.143 nan 8.300 nan 0.000 0.478 1646 P HA 0.092 nan 4.420 nan 0.000 0.269 1646 P C 0.736 177.692 177.300 -0.574 0.000 1.215 1646 P CA 0.213 62.973 63.100 -0.567 0.000 0.780 1646 P CB 0.696 31.752 31.700 -1.073 0.000 0.898 1647 G N 1.539 110.225 108.800 -0.192 0.000 2.440 1647 G HA2 -0.281 3.681 3.960 0.003 0.000 0.218 1647 G HA3 -0.281 3.681 3.960 0.003 0.000 0.218 1647 G C 1.111 175.998 174.900 -0.023 0.000 1.154 1647 G CA 0.802 45.934 45.100 0.053 0.000 0.767 1647 G HN 0.621 nan 8.290 nan 0.000 0.552 1648 F N 1.242 121.181 119.950 -0.019 0.000 2.234 1648 F HA 0.331 4.860 4.527 0.003 0.000 0.299 1648 F C 2.631 178.383 175.800 -0.081 0.000 1.087 1648 F CA 0.435 58.422 58.000 -0.021 0.000 1.340 1648 F CB -0.833 38.165 39.000 -0.003 0.000 1.031 1648 F HN 0.200 nan 8.300 nan 0.000 0.500 1649 A N 0.492 122.784 122.820 -0.881 0.000 1.940 1649 A HA -0.167 4.155 4.320 0.003 0.000 0.219 1649 A C 2.053 179.421 177.584 -0.360 0.000 1.176 1649 A CA 1.705 53.306 52.037 -0.726 0.000 0.631 1649 A CB -1.601 16.536 19.000 -1.438 0.000 0.814 1649 A HN 0.605 nan 8.150 nan 0.000 0.446 1650 Y N 0.125 120.297 120.300 -0.212 0.000 2.263 1650 Y HA -0.153 4.398 4.550 0.002 0.000 0.292 1650 Y C 2.186 178.020 175.900 -0.111 0.000 1.130 1650 Y CA 0.872 58.877 58.100 -0.158 0.000 1.179 1650 Y CB -0.113 38.271 38.460 -0.126 0.000 0.998 1650 Y HN 0.273 nan 8.280 nan 0.000 0.532 1651 D N -0.301 120.155 120.400 0.092 0.000 2.144 1651 D HA -0.141 4.500 4.640 0.003 0.000 0.200 1651 D C 1.397 177.712 176.300 0.024 0.000 0.978 1651 D CA 0.909 54.950 54.000 0.068 0.000 0.833 1651 D CB -0.408 40.459 40.800 0.111 0.000 0.961 1651 D HN 0.321 nan 8.370 nan 0.000 0.470 1652 N N 0.443 119.179 118.700 0.060 0.000 2.550 1652 N HA -0.044 4.698 4.740 0.003 0.000 0.186 1652 N C -0.016 175.341 175.510 -0.255 0.000 1.110 1652 N CA 0.076 53.161 53.050 0.059 0.000 0.912 1652 N CB 0.500 39.185 38.487 0.330 0.000 0.968 1652 N HN 0.037 nan 8.380 nan 0.000 0.448 1653 V N 1.753 121.406 119.914 -0.435 0.000 2.403 1653 V HA -0.013 4.108 4.120 0.003 0.000 0.265 1653 V C 1.323 177.201 176.094 -0.360 0.000 1.034 1653 V CA 0.198 62.101 62.300 -0.662 0.000 1.036 1653 V CB 0.752 32.272 31.823 -0.505 0.000 1.032 1653 V HN 0.168 nan 8.190 nan 0.000 0.478 1654 S N 3.468 118.977 115.700 -0.318 0.000 2.371 1654 S HA 0.222 4.694 4.470 0.003 0.000 0.224 1654 S C 0.745 175.214 174.600 -0.219 0.000 1.029 1654 S CA 1.026 59.118 58.200 -0.179 0.000 0.978 1654 S CB 0.128 63.275 63.200 -0.090 0.000 0.833 1654 S HN 1.026 nan 8.310 nan 0.000 0.466 1655 A N 0.409 123.033 122.820 -0.328 0.000 2.577 1655 A HA 0.614 4.935 4.320 0.003 0.000 0.297 1655 A C -1.354 175.798 177.584 -0.720 0.000 1.060 1655 A CA -0.575 51.158 52.037 -0.508 0.000 0.697 1655 A CB 1.197 19.854 19.000 -0.571 0.000 1.281 1655 A HN 0.040 nan 8.150 nan 0.000 0.402 1656 V N 2.227 121.732 119.914 -0.681 0.000 2.398 1656 V HA 0.423 4.545 4.120 0.003 0.000 0.286 1656 V C -1.217 174.469 176.094 -0.681 0.000 1.026 1656 V CA -0.267 61.681 62.300 -0.587 0.000 0.868 1656 V CB 0.937 32.540 31.823 -0.368 0.000 0.982 1656 V HN 0.733 nan 8.190 nan 0.000 0.443 1657 Y N 4.717 124.895 120.300 -0.203 0.000 2.417 1657 Y HA 0.503 5.055 4.550 0.003 0.000 0.336 1657 Y C 0.258 176.080 175.900 -0.131 0.000 0.961 1657 Y CA -1.002 56.990 58.100 -0.181 0.000 1.215 1657 Y CB 0.939 39.324 38.460 -0.125 0.000 1.120 1657 Y HN 0.379 nan 8.280 nan 0.000 0.499 1658 I N 4.297 124.792 120.570 -0.124 0.000 2.396 1658 I HA 0.039 4.210 4.170 0.003 0.000 0.289 1658 I C -0.498 175.682 176.117 0.105 0.000 1.056 1658 I CA -0.691 60.534 61.300 -0.125 0.000 1.365 1658 I CB -0.194 37.465 38.000 -0.570 0.000 1.407 1658 I HN 0.570 nan 8.210 nan 0.000 0.509 1659 Y N 6.486 126.825 120.300 0.065 0.000 2.364 1659 Y HA 0.304 4.855 4.550 0.002 0.000 0.340 1659 Y C 0.695 176.663 175.900 0.114 0.000 0.975 1659 Y CA -0.301 57.862 58.100 0.104 0.000 1.089 1659 Y CB 0.916 39.435 38.460 0.100 0.000 1.192 1659 Y HN 0.619 nan 8.280 nan 0.000 0.454 1660 N N 2.622 121.266 118.700 -0.094 0.000 2.725 1660 N HA -0.269 4.473 4.740 0.003 0.000 0.251 1660 N C -0.645 174.932 175.510 0.111 0.000 1.031 1660 N CA 0.793 53.858 53.050 0.025 0.000 0.720 1660 N CB -1.446 37.131 38.487 0.150 0.000 0.930 1660 N HN 0.568 nan 8.380 nan 0.000 0.543 1661 C N 1.427 120.818 119.300 0.152 0.000 2.642 1661 C HA 0.250 4.712 4.460 0.003 0.000 0.420 1661 C C 0.998 176.072 174.990 0.141 0.000 1.349 1661 C CA -0.179 58.955 59.018 0.193 0.000 1.821 1661 C CB -0.915 27.012 27.740 0.312 0.000 2.637 1661 C HN 0.672 nan 8.230 nan 0.000 0.605 1662 N N 2.892 121.678 118.700 0.144 0.000 2.890 1662 N HA 0.433 5.174 4.740 0.003 0.000 0.317 1662 N C 0.404 175.999 175.510 0.141 0.000 1.355 1662 N CA -0.633 52.487 53.050 0.117 0.000 0.803 1662 N CB 0.516 39.048 38.487 0.075 0.000 1.465 1662 N HN 0.429 nan 8.380 nan 0.000 0.591 1663 S N -1.276 114.507 115.700 0.138 0.000 2.356 1663 S HA -0.119 4.352 4.470 0.003 0.000 0.223 1663 S C 1.188 175.890 174.600 0.171 0.000 1.032 1663 S CA 1.046 59.329 58.200 0.138 0.000 1.005 1663 S CB -0.665 62.622 63.200 0.145 0.000 0.867 1663 S HN 0.657 nan 8.310 nan 0.000 0.449 1664 W N 2.402 123.728 121.300 0.043 0.000 2.355 1664 W HA -0.175 4.487 4.660 0.003 0.000 0.309 1664 W C 1.938 178.520 176.519 0.105 0.000 1.206 1664 W CA 1.182 58.562 57.345 0.059 0.000 1.284 1664 W CB -0.591 28.882 29.460 0.022 0.000 1.145 1664 W HN -0.004 nan 8.180 nan 0.000 0.502 1665 V N 1.541 121.653 119.914 0.330 0.000 2.392 1665 V HA -0.351 3.771 4.120 0.003 0.000 0.249 1665 V C 2.566 178.680 176.094 0.033 0.000 1.059 1665 V CA 2.387 64.767 62.300 0.133 0.000 1.051 1665 V CB -1.133 30.845 31.823 0.257 0.000 0.658 1665 V HN 0.295 nan 8.190 nan 0.000 0.455 1666 R N 0.343 120.876 120.500 0.055 0.000 2.080 1666 R HA -0.260 4.082 4.340 0.003 0.000 0.236 1666 R C 2.357 178.641 176.300 -0.027 0.000 1.137 1666 R CA 2.241 58.357 56.100 0.028 0.000 0.943 1666 R CB -0.318 29.996 30.300 0.023 0.000 0.846 1666 R HN 0.524 nan 8.270 nan 0.000 0.431 1667 E N -0.268 119.880 120.200 -0.087 0.000 2.153 1667 E HA -0.233 4.118 4.350 0.003 0.000 0.194 1667 E C 1.657 178.149 176.600 -0.180 0.000 0.988 1667 E CA 1.452 57.771 56.400 -0.135 0.000 0.811 1667 E CB -0.481 29.120 29.700 -0.164 0.000 0.746 1667 E HN 0.535 nan 8.360 nan 0.000 0.466 1668 Y N 0.844 120.873 120.300 -0.451 0.000 2.114 1668 Y HA -0.229 4.322 4.550 0.003 0.000 0.284 1668 Y C 2.506 178.395 175.900 -0.017 0.000 1.143 1668 Y CA 2.847 60.723 58.100 -0.372 0.000 1.135 1668 Y CB -0.847 37.182 38.460 -0.717 0.000 0.980 1668 Y HN 0.251 nan 8.280 nan 0.000 0.499 1669 T N -1.600 113.017 114.554 0.105 0.000 2.833 1669 T HA -0.169 4.182 4.350 0.003 0.000 0.269 1669 T C 1.887 176.578 174.700 -0.016 0.000 1.054 1669 T CA 1.397 63.544 62.100 0.078 0.000 1.135 1669 T CB -0.315 68.626 68.868 0.122 0.000 0.869 1669 T HN 0.206 nan 8.240 nan 0.000 0.466 1670 K N 0.314 120.693 120.400 -0.035 0.000 2.009 1670 K HA -0.117 4.205 4.320 0.003 0.000 0.210 1670 K C 2.078 178.627 176.600 -0.086 0.000 1.049 1670 K CA 1.739 57.995 56.287 -0.052 0.000 0.929 1670 K CB -0.704 31.770 32.500 -0.043 0.000 0.714 1670 K HN 0.556 nan 8.250 nan 0.000 0.440 1671 Y N 1.142 121.276 120.300 -0.277 0.000 2.293 1671 Y HA -0.148 4.404 4.550 0.003 0.000 0.291 1671 Y C 0.883 176.471 175.900 -0.520 0.000 1.137 1671 Y CA 1.515 59.372 58.100 -0.406 0.000 1.202 1671 Y CB -0.112 38.036 38.460 -0.521 0.000 0.990 1671 Y HN 0.195 nan 8.280 nan 0.000 0.537 1672 H N -0.145 118.722 119.070 -0.338 0.000 2.524 1672 H HA 0.123 4.681 4.556 0.002 0.000 0.297 1672 H C 1.690 176.875 175.328 -0.239 0.000 1.115 1672 H CA 0.114 55.942 56.048 -0.368 0.000 1.027 1672 H CB 0.136 29.662 29.762 -0.392 0.000 1.591 1672 H HN 0.280 nan 8.280 nan 0.000 0.543 1673 E N 1.648 121.760 120.200 -0.147 0.000 2.153 1673 E HA -0.194 4.158 4.350 0.003 0.000 0.194 1673 E C 1.513 178.048 176.600 -0.108 0.000 0.988 1673 E CA 0.946 57.286 56.400 -0.101 0.000 0.811 1673 E CB 0.209 29.846 29.700 -0.104 0.000 0.746 1673 E HN 0.556 nan 8.360 nan 0.000 0.466 1674 R N -0.025 120.388 120.500 -0.145 0.000 2.088 1674 R HA -0.098 4.243 4.340 0.003 0.000 0.232 1674 R C 2.799 178.996 176.300 -0.172 0.000 1.136 1674 R CA 1.695 57.706 56.100 -0.149 0.000 0.926 1674 R CB -0.554 29.648 30.300 -0.165 0.000 0.837 1674 R HN 0.215 nan 8.270 nan 0.000 0.429 1675 L N 0.838 121.940 121.223 -0.202 0.000 2.191 1675 L HA -0.151 4.191 4.340 0.003 0.000 0.212 1675 L C 1.718 178.388 176.870 -0.332 0.000 1.103 1675 L CA 0.973 55.596 54.840 -0.362 0.000 0.769 1675 L CB -0.162 41.675 42.059 -0.370 0.000 0.908 1675 L HN 0.217 nan 8.230 nan 0.000 0.438 1676 L N -0.790 120.363 121.223 -0.116 0.000 2.791 1676 L HA 0.073 4.414 4.340 0.003 0.000 0.239 1676 L C 2.097 178.962 176.870 -0.009 0.000 1.203 1676 L CA 0.027 54.872 54.840 0.007 0.000 1.002 1676 L CB -0.521 41.581 42.059 0.071 0.000 1.295 1676 L HN 0.258 nan 8.230 nan 0.000 0.504 1677 T N -3.579 110.939 114.554 -0.060 0.000 2.833 1677 T HA -0.117 4.234 4.350 0.003 0.000 0.269 1677 T C 1.975 176.659 174.700 -0.027 0.000 1.054 1677 T CA 1.143 63.215 62.100 -0.047 0.000 1.135 1677 T CB -0.369 68.457 68.868 -0.070 0.000 0.869 1677 T HN 0.408 nan 8.240 nan 0.000 0.466 1678 G N 1.133 109.920 108.800 -0.021 0.000 2.471 1678 G HA2 0.069 4.030 3.960 0.003 0.000 0.219 1678 G HA3 0.069 4.030 3.960 0.003 0.000 0.219 1678 G C 1.400 176.303 174.900 0.006 0.000 1.125 1678 G CA 0.332 45.428 45.100 -0.006 0.000 0.775 1678 G HN 0.549 nan 8.290 nan 0.000 0.548 1679 L N -0.489 120.748 121.223 0.024 0.000 2.529 1679 L HA 0.196 4.537 4.340 0.003 0.000 0.223 1679 L C 0.932 177.819 176.870 0.028 0.000 1.113 1679 L CA -0.022 54.831 54.840 0.022 0.000 0.861 1679 L CB 0.041 42.125 42.059 0.041 0.000 1.012 1679 L HN 0.025 nan 8.230 nan 0.000 0.461 1680 K N 1.222 121.634 120.400 0.020 0.000 2.451 1680 K HA 0.130 4.451 4.320 0.003 0.000 0.280 1680 K C 1.008 177.617 176.600 0.016 0.000 1.020 1680 K CA 0.627 56.926 56.287 0.019 0.000 1.008 1680 K CB 0.393 32.893 32.500 -0.001 0.000 0.917 1680 K HN 0.219 nan 8.250 nan 0.000 0.478 1681 G N 2.218 111.033 108.800 0.026 0.000 2.379 1681 G HA2 -0.291 3.670 3.960 0.003 0.000 0.297 1681 G HA3 -0.291 3.670 3.960 0.003 0.000 0.297 1681 G C 0.077 174.987 174.900 0.017 0.000 1.004 1681 G CA 0.740 45.852 45.100 0.020 0.000 0.921 1681 G HN 0.523 nan 8.290 nan 0.000 0.511 1682 S N -0.805 114.908 115.700 0.021 0.000 2.537 1682 S HA 0.641 5.113 4.470 0.003 0.000 0.275 1682 S C 1.627 176.225 174.600 -0.004 0.000 1.272 1682 S CA 0.845 59.044 58.200 -0.002 0.000 1.050 1682 S CB 1.058 64.246 63.200 -0.021 0.000 0.961 1682 S HN 1.261 nan 8.310 nan 0.000 0.496 1683 K N 4.092 124.483 120.400 -0.015 0.000 2.366 1683 K HA 0.114 4.436 4.320 0.003 0.000 0.198 1683 K C 1.884 178.453 176.600 -0.052 0.000 1.044 1683 K CA 1.024 57.302 56.287 -0.015 0.000 0.973 1683 K CB -0.431 32.065 32.500 -0.008 0.000 0.767 1683 K HN 0.812 nan 8.250 nan 0.000 0.475 1684 R N -0.402 120.047 120.500 -0.085 0.000 2.153 1684 R HA 0.172 4.513 4.340 0.003 0.000 0.218 1684 R C 0.275 176.441 176.300 -0.223 0.000 1.072 1684 R CA -0.079 55.927 56.100 -0.157 0.000 0.990 1684 R CB -0.110 30.095 30.300 -0.158 0.000 0.889 1684 R HN 0.218 nan 8.270 nan 0.000 0.452 1685 L N 2.264 123.391 121.223 -0.160 0.000 2.361 1685 L HA 0.163 4.505 4.340 0.003 0.000 0.278 1685 L C -0.439 176.333 176.870 -0.164 0.000 1.113 1685 L CA 0.328 55.045 54.840 -0.206 0.000 0.849 1685 L CB 1.400 43.396 42.059 -0.105 0.000 1.155 1685 L HN -0.115 nan 8.230 nan 0.000 0.452 1686 V N 5.281 125.026 119.914 -0.283 0.000 2.447 1686 V HA 0.326 4.448 4.120 0.003 0.000 0.292 1686 V C -0.255 175.774 176.094 -0.108 0.000 1.021 1686 V CA -0.670 61.564 62.300 -0.109 0.000 0.850 1686 V CB 1.487 33.232 31.823 -0.131 0.000 1.005 1686 V HN 0.353 nan 8.190 nan 0.000 0.426 1687 F N 4.723 124.699 119.950 0.044 0.000 2.410 1687 F HA 0.471 4.999 4.527 0.002 0.000 0.348 1687 F C 0.598 176.453 175.800 0.093 0.000 1.106 1687 F CA -0.777 57.261 58.000 0.062 0.000 1.163 1687 F CB 0.976 39.998 39.000 0.036 0.000 1.129 1687 F HN 0.255 nan 8.300 nan 0.000 0.516 1688 I N 4.208 124.907 120.570 0.215 0.000 2.329 1688 I HA 0.031 4.203 4.170 0.003 0.000 0.295 1688 I C 0.960 177.142 176.117 0.109 0.000 1.109 1688 I CA -0.194 61.192 61.300 0.144 0.000 1.297 1688 I CB 0.017 38.055 38.000 0.063 0.000 1.433 1688 I HN 0.610 nan 8.210 nan 0.000 0.509 1689 D N 5.091 125.600 120.400 0.182 0.000 2.116 1689 D HA -0.120 4.521 4.640 0.003 0.000 0.193 1689 D C 0.707 177.046 176.300 0.065 0.000 0.998 1689 D CA 1.439 55.580 54.000 0.234 0.000 0.836 1689 D CB 0.317 41.288 40.800 0.286 0.000 0.951 1689 D HN 0.718 nan 8.370 nan 0.000 0.449 1690 C N -3.962 115.348 119.300 0.016 0.000 3.239 1690 C HA 0.411 4.872 4.460 0.003 0.000 0.317 1690 C C -1.967 173.024 174.990 0.001 0.000 1.310 1690 C CA -1.701 57.295 59.018 -0.036 0.000 1.371 1690 C CB 1.408 29.128 27.740 -0.034 0.000 1.714 1690 C HN -0.076 nan 8.230 nan 0.000 0.473 1691 P HA -0.042 nan 4.420 nan 0.000 0.218 1691 P C 1.605 178.997 177.300 0.153 0.000 1.150 1691 P CA 2.701 65.903 63.100 0.171 0.000 0.841 1691 P CB -0.089 31.720 31.700 0.183 0.000 0.784 1692 G N -0.590 108.271 108.800 0.102 0.000 2.484 1692 G HA2 -0.174 3.788 3.960 0.003 0.000 0.218 1692 G HA3 -0.174 3.788 3.960 0.003 0.000 0.218 1692 G C 1.432 176.381 174.900 0.083 0.000 1.130 1692 G CA 0.294 45.452 45.100 0.096 0.000 0.784 1692 G HN 0.284 nan 8.290 nan 0.000 0.543 1693 K N -0.418 120.034 120.400 0.087 0.000 2.365 1693 K HA 0.143 4.464 4.320 0.003 0.000 0.197 1693 K C 2.094 178.753 176.600 0.099 0.000 1.042 1693 K CA -0.028 56.310 56.287 0.084 0.000 0.987 1693 K CB -0.004 32.566 32.500 0.116 0.000 0.779 1693 K HN 0.267 nan 8.250 nan 0.000 0.484 1694 L N 1.223 122.521 121.223 0.125 0.000 2.265 1694 L HA -0.062 4.279 4.340 0.003 0.000 0.215 1694 L C 1.984 178.858 176.870 0.006 0.000 1.117 1694 L CA 1.277 56.179 54.840 0.104 0.000 0.782 1694 L CB -0.423 41.703 42.059 0.112 0.000 0.914 1694 L HN 0.053 nan 8.230 nan 0.000 0.441 1695 A N -1.129 121.694 122.820 0.006 0.000 2.172 1695 A HA -0.133 4.189 4.320 0.003 0.000 0.216 1695 A C 2.031 179.571 177.584 -0.075 0.000 1.154 1695 A CA 1.219 53.252 52.037 -0.007 0.000 0.701 1695 A CB -0.522 18.516 19.000 0.064 0.000 0.789 1695 A HN 0.627 nan 8.150 nan 0.000 0.465 1696 E N -1.151 118.942 120.200 -0.179 0.000 2.358 1696 E HA -0.075 4.277 4.350 0.003 0.000 0.195 1696 E C 1.079 177.379 176.600 -0.499 0.000 1.010 1696 E CA 0.794 56.980 56.400 -0.356 0.000 0.856 1696 E CB -0.022 29.389 29.700 -0.483 0.000 0.795 1696 E HN 0.796 nan 8.360 nan 0.000 0.504 1697 H N -1.217 117.804 119.070 -0.082 0.000 2.926 1697 H HA 0.296 4.854 4.556 0.002 0.000 0.249 1697 H C 0.597 175.841 175.328 -0.139 0.000 0.963 1697 H CA 0.257 56.239 56.048 -0.111 0.000 1.158 1697 H CB 1.492 31.091 29.762 -0.270 0.000 1.445 1697 H HN -0.025 nan 8.280 nan 0.000 0.452 1698 I N 2.533 123.061 120.570 -0.070 0.000 2.499 1698 I HA 0.111 4.282 4.170 0.003 0.000 0.288 1698 I C -0.233 175.864 176.117 -0.033 0.000 1.048 1698 I CA -0.876 60.386 61.300 -0.063 0.000 1.062 1698 I CB 2.763 40.692 38.000 -0.118 0.000 1.238 1698 I HN -0.131 nan 8.210 nan 0.000 0.426 1699 E N 4.531 124.731 120.200 -0.001 0.000 2.502 1699 E HA -0.113 4.239 4.350 0.003 0.000 0.261 1699 E C 0.990 177.618 176.600 0.048 0.000 0.974 1699 E CA 0.379 56.797 56.400 0.030 0.000 0.936 1699 E CB 0.566 30.286 29.700 0.035 0.000 0.926 1699 E HN 0.517 nan 8.360 nan 0.000 0.459 1700 H N 2.923 121.991 119.070 -0.002 0.000 2.390 1700 H HA -0.150 4.407 4.556 0.002 0.000 0.298 1700 H C 1.094 176.421 175.328 -0.000 0.000 1.106 1700 H CA 1.516 57.564 56.048 0.001 0.000 1.297 1700 H CB 0.651 30.413 29.762 0.001 0.000 1.375 1700 H HN 0.395 nan 8.280 nan 0.000 0.509 1701 E N 0.256 120.551 120.200 0.158 0.000 2.208 1701 E HA -0.086 4.265 4.350 0.003 0.000 0.193 1701 E C 2.108 178.735 176.600 0.045 0.000 0.988 1701 E CA 0.368 56.825 56.400 0.095 0.000 0.828 1701 E CB 0.083 29.821 29.700 0.064 0.000 0.763 1701 E HN 0.538 nan 8.360 nan 0.000 0.478 1702 Q N 0.372 120.193 119.800 0.035 0.000 2.435 1702 Q HA 0.028 4.370 4.340 0.003 0.000 0.207 1702 Q C 0.296 176.319 176.000 0.038 0.000 0.956 1702 Q CA 0.340 56.160 55.803 0.027 0.000 0.917 1702 Q CB 0.128 28.879 28.738 0.023 0.000 0.997 1702 Q HN 0.434 nan 8.270 nan 0.000 0.497 1703 Q N 0.695 120.500 119.800 0.008 0.000 2.293 1703 Q HA 0.241 4.583 4.340 0.003 0.000 0.251 1703 Q C -0.086 175.881 176.000 -0.056 0.000 0.930 1703 Q CA 0.218 56.029 55.803 0.014 0.000 0.893 1703 Q CB 0.879 29.544 28.738 -0.121 0.000 1.215 1703 Q HN -0.136 nan 8.270 nan 0.000 0.425 1704 K N 3.226 123.525 120.400 -0.168 0.000 3.207 1704 K HA 0.258 4.579 4.320 0.003 0.000 0.166 1704 K C -1.088 175.079 176.600 -0.723 0.000 1.079 1704 K CA -0.101 55.957 56.287 -0.383 0.000 0.818 1704 K CB 0.296 32.638 32.500 -0.264 0.000 0.967 1704 K HN 0.584 nan 8.250 nan 0.000 0.594 1705 L N 1.948 122.881 121.223 -0.485 0.000 2.464 1705 L HA 0.295 4.636 4.340 0.003 0.000 0.264 1705 L C -1.873 174.854 176.870 -0.238 0.000 1.199 1705 L CA -1.910 52.699 54.840 -0.385 0.000 0.818 1705 L CB 0.195 42.063 42.059 -0.318 0.000 1.102 1705 L HN 0.265 nan 8.230 nan 0.000 0.473 1706 P HA -0.040 nan 4.420 nan 0.000 0.264 1706 P C -0.039 177.209 177.300 -0.087 0.000 1.183 1706 P CA 0.101 63.146 63.100 -0.093 0.000 0.763 1706 P CB 0.780 32.457 31.700 -0.037 0.000 0.807 1707 A N 4.050 126.822 122.820 -0.080 0.000 1.978 1707 A HA -0.165 4.156 4.320 0.003 0.000 0.220 1707 A C 2.092 179.660 177.584 -0.027 0.000 1.170 1707 A CA 2.003 54.007 52.037 -0.055 0.000 0.636 1707 A CB -1.384 17.583 19.000 -0.054 0.000 0.810 1707 A HN 0.560 nan 8.150 nan 0.000 0.448 1708 A N -1.189 121.618 122.820 -0.021 0.000 1.969 1708 A HA -0.042 4.280 4.320 0.003 0.000 0.218 1708 A C 2.254 179.859 177.584 0.036 0.000 1.169 1708 A CA 2.131 54.173 52.037 0.008 0.000 0.635 1708 A CB -0.985 18.017 19.000 0.003 0.000 0.810 1708 A HN 0.421 nan 8.150 nan 0.000 0.445 1709 T N 0.382 114.945 114.554 0.017 0.000 2.770 1709 T HA -0.030 4.322 4.350 0.003 0.000 0.263 1709 T C 1.756 176.480 174.700 0.041 0.000 1.039 1709 T CA 1.427 63.547 62.100 0.033 0.000 1.142 1709 T CB -0.330 68.524 68.868 -0.024 0.000 0.868 1709 T HN 0.386 nan 8.240 nan 0.000 0.435 1710 L N 0.867 122.092 121.223 0.003 0.000 2.141 1710 L HA 0.043 4.385 4.340 0.003 0.000 0.209 1710 L C 2.936 179.831 176.870 0.042 0.000 1.094 1710 L CA 0.839 55.693 54.840 0.023 0.000 0.763 1710 L CB -0.599 41.459 42.059 -0.003 0.000 0.908 1710 L HN 0.206 nan 8.230 nan 0.000 0.437 1711 A N 0.070 122.911 122.820 0.035 0.000 2.019 1711 A HA -0.099 4.223 4.320 0.003 0.000 0.219 1711 A C 2.156 179.771 177.584 0.052 0.000 1.164 1711 A CA 1.088 53.149 52.037 0.039 0.000 0.644 1711 A CB -0.598 18.423 19.000 0.035 0.000 0.805 1711 A HN 0.399 nan 8.150 nan 0.000 0.449 1712 L N -0.630 120.630 121.223 0.063 0.000 2.622 1712 L HA -0.062 4.280 4.340 0.003 0.000 0.233 1712 L C 1.156 178.056 176.870 0.051 0.000 1.156 1712 L CA 0.668 55.544 54.840 0.059 0.000 0.866 1712 L CB -0.230 41.864 42.059 0.059 0.000 0.980 1712 L HN 0.463 nan 8.230 nan 0.000 0.448 1713 E N -0.341 119.893 120.200 0.058 0.000 2.499 1713 E HA 0.132 4.484 4.350 0.003 0.000 0.199 1713 E C -0.329 176.295 176.600 0.039 0.000 1.016 1713 E CA -0.062 56.371 56.400 0.055 0.000 0.933 1713 E CB 0.503 30.252 29.700 0.083 0.000 1.050 1713 E HN 0.426 nan 8.360 nan 0.000 0.462 1714 E N 1.638 121.858 120.200 0.033 0.000 2.176 1714 E HA 0.140 4.491 4.350 0.003 0.000 0.267 1714 E C -1.094 175.516 176.600 0.016 0.000 0.893 1714 E CA -0.787 55.628 56.400 0.024 0.000 0.761 1714 E CB 1.093 30.809 29.700 0.026 0.000 1.133 1714 E HN -0.015 nan 8.360 nan 0.000 0.409 1715 D N 2.363 122.766 120.400 0.006 0.000 2.956 1715 D HA -0.175 4.466 4.640 0.003 0.000 0.240 1715 D C -1.017 175.279 176.300 -0.008 0.000 1.141 1715 D CA 0.958 54.956 54.000 -0.003 0.000 0.820 1715 D CB -0.871 39.932 40.800 0.005 0.000 0.988 1715 D HN 0.377 nan 8.370 nan 0.000 0.417 1716 L N 0.280 121.490 121.223 -0.022 0.000 2.322 1716 L HA 0.342 4.684 4.340 0.003 0.000 0.281 1716 L C 0.914 177.738 176.870 -0.077 0.000 1.014 1716 L CA -0.861 53.959 54.840 -0.034 0.000 0.815 1716 L CB 1.822 43.861 42.059 -0.032 0.000 1.247 1716 L HN -0.085 nan 8.230 nan 0.000 0.421 1717 K N 3.088 123.436 120.400 -0.088 0.000 2.250 1717 K HA 0.370 4.692 4.320 0.003 0.000 0.285 1717 K C -0.990 175.426 176.600 -0.306 0.000 1.097 1717 K CA -0.414 55.755 56.287 -0.198 0.000 0.913 1717 K CB 0.658 33.071 32.500 -0.145 0.000 1.179 1717 K HN 0.364 nan 8.250 nan 0.000 0.462 1718 V N 5.912 125.589 119.914 -0.395 0.000 2.439 1718 V HA 0.332 4.454 4.120 0.003 0.000 0.282 1718 V C -0.537 175.175 176.094 -0.636 0.000 1.039 1718 V CA -0.565 61.492 62.300 -0.405 0.000 0.913 1718 V CB 0.591 32.203 31.823 -0.351 0.000 0.983 1718 V HN 0.539 nan 8.190 nan 0.000 0.460 1719 F N 3.941 123.707 119.950 -0.307 0.000 2.382 1719 F HA 0.499 5.020 4.527 -0.010 0.000 0.361 1719 F C 0.756 176.445 175.800 -0.185 0.000 1.109 1719 F CA -0.523 57.331 58.000 -0.245 0.000 1.031 1719 F CB 0.682 39.429 39.000 -0.422 0.000 1.234 1719 F HN 0.507 nan 8.300 nan 0.000 0.445 1720 H N 1.786 120.994 119.070 0.231 0.000 2.509 1720 H HA 0.256 4.814 4.556 0.003 0.000 0.359 1720 H C 0.478 175.972 175.328 0.277 0.000 1.253 1720 H CA -0.108 56.055 56.048 0.191 0.000 1.373 1720 H CB 0.761 30.583 29.762 0.100 0.000 1.555 1720 H HN 0.684 nan 8.280 nan 0.000 0.586 1721 N N -1.855 117.037 118.700 0.319 0.000 2.828 1721 N HA -0.190 4.551 4.740 0.003 0.000 0.248 1721 N C -0.205 175.440 175.510 0.224 0.000 1.044 1721 N CA 0.284 53.460 53.050 0.209 0.000 0.851 1721 N CB -0.793 37.771 38.487 0.129 0.000 1.136 1721 N HN 0.667 nan 8.380 nan 0.000 0.572 1722 A N 0.196 123.221 122.820 0.342 0.000 2.346 1722 A HA 0.602 4.924 4.320 0.003 0.000 0.252 1722 A C 0.014 177.739 177.584 0.235 0.000 1.089 1722 A CA 0.141 52.390 52.037 0.353 0.000 0.797 1722 A CB 0.556 19.751 19.000 0.326 0.000 1.047 1722 A HN 0.239 nan 8.150 nan 0.000 0.494 1723 L N 0.403 121.762 121.223 0.226 0.000 2.410 1723 L HA 0.473 4.815 4.340 0.003 0.000 0.270 1723 L C -0.151 176.818 176.870 0.166 0.000 0.983 1723 L CA -0.309 54.628 54.840 0.162 0.000 0.822 1723 L CB 1.775 43.890 42.059 0.092 0.000 1.285 1723 L HN 0.708 nan 8.230 nan 0.000 0.409 1724 K N 5.555 126.031 120.400 0.127 0.000 2.263 1724 K HA 0.384 4.706 4.320 0.003 0.000 0.282 1724 K C -1.121 175.401 176.600 -0.130 0.000 1.089 1724 K CA -0.683 55.580 56.287 -0.040 0.000 0.907 1724 K CB 0.484 33.003 32.500 0.032 0.000 1.148 1724 K HN 0.511 nan 8.250 nan 0.000 0.470 1725 L N 3.541 124.631 121.223 -0.222 0.000 2.331 1725 L HA 0.502 4.844 4.340 0.003 0.000 0.278 1725 L C 0.507 177.280 176.870 -0.162 0.000 1.106 1725 L CA 0.282 55.026 54.840 -0.160 0.000 0.824 1725 L CB 0.330 42.297 42.059 -0.153 0.000 1.142 1725 L HN 0.951 nan 8.230 nan 0.000 0.443 1726 A N 2.031 124.795 122.820 -0.094 0.000 2.799 1726 A HA 0.261 4.583 4.320 0.003 0.000 0.308 1726 A C 0.648 178.228 177.584 -0.007 0.000 1.108 1726 A CA -0.135 51.871 52.037 -0.052 0.000 0.600 1726 A CB -0.062 18.914 19.000 -0.041 0.000 1.452 1726 A HN 0.716 nan 8.150 nan 0.000 0.617 1727 H N 0.021 119.062 119.070 -0.049 0.000 2.489 1727 H HA 0.118 4.676 4.556 0.002 0.000 0.293 1727 H C 0.520 175.830 175.328 -0.030 0.000 1.066 1727 H CA 2.377 58.403 56.048 -0.036 0.000 1.305 1727 H CB 0.107 29.851 29.762 -0.031 0.000 1.386 1727 H HN 0.410 nan 8.280 nan 0.000 0.551 1728 K N 0.949 121.337 120.400 -0.021 0.000 2.640 1728 K HA 0.147 4.468 4.320 0.003 0.000 0.245 1728 K C -1.529 175.052 176.600 -0.033 0.000 0.962 1728 K CA -0.829 55.428 56.287 -0.050 0.000 0.896 1728 K CB 0.976 33.492 32.500 0.026 0.000 1.147 1728 K HN 0.092 nan 8.250 nan 0.000 0.445 1729 D N 1.668 122.040 120.400 -0.047 0.000 2.372 1729 D HA 0.117 4.759 4.640 0.003 0.000 0.243 1729 D C -0.305 175.997 176.300 0.004 0.000 1.121 1729 D CA 0.646 54.630 54.000 -0.025 0.000 0.898 1729 D CB 1.724 42.507 40.800 -0.027 0.000 1.202 1729 D HN 0.425 nan 8.370 nan 0.000 0.428 1730 T N 0.311 114.882 114.554 0.028 0.000 3.071 1730 T HA 0.267 4.619 4.350 0.003 0.000 0.311 1730 T C -0.876 173.880 174.700 0.093 0.000 1.042 1730 T CA -1.007 61.128 62.100 0.058 0.000 1.028 1730 T CB 0.475 69.382 68.868 0.064 0.000 1.068 1730 T HN 0.171 nan 8.240 nan 0.000 0.451 1731 K N 2.937 123.396 120.400 0.098 0.000 2.451 1731 K HA 0.484 4.805 4.320 0.003 0.000 0.280 1731 K C 0.217 176.907 176.600 0.149 0.000 1.020 1731 K CA -0.453 55.907 56.287 0.122 0.000 1.008 1731 K CB 0.646 33.213 32.500 0.112 0.000 0.917 1731 K HN 0.580 nan 8.250 nan 0.000 0.478 1732 V N -1.456 118.559 119.914 0.168 0.000 3.114 1732 V HA 0.492 4.613 4.120 0.003 0.000 0.308 1732 V C -0.653 175.526 176.094 0.141 0.000 1.168 1732 V CA -1.007 61.391 62.300 0.163 0.000 1.015 1732 V CB 2.255 34.195 31.823 0.196 0.000 1.050 1732 V HN 0.612 nan 8.190 nan 0.000 0.433 1733 S N 2.501 118.254 115.700 0.088 0.000 2.489 1733 S HA 0.727 5.199 4.470 0.003 0.000 0.291 1733 S C -0.336 174.255 174.600 -0.016 0.000 1.151 1733 S CA -0.431 57.779 58.200 0.017 0.000 1.082 1733 S CB 0.961 64.126 63.200 -0.059 0.000 1.019 1733 S HN 0.661 nan 8.310 nan 0.000 0.492 1734 I N 3.798 124.355 120.570 -0.022 0.000 2.337 1734 I HA 0.270 4.442 4.170 0.003 0.000 0.285 1734 I C -0.248 175.896 176.117 0.044 0.000 1.041 1734 I CA -0.410 60.865 61.300 -0.041 0.000 1.199 1734 I CB 0.765 38.681 38.000 -0.140 0.000 1.370 1734 I HN 0.345 nan 8.210 nan 0.000 0.470 1735 K N 5.874 126.272 120.400 -0.004 0.000 2.240 1735 K HA 0.561 4.882 4.320 0.003 0.000 0.271 1735 K C -0.868 175.745 176.600 0.022 0.000 1.018 1735 K CA -0.686 55.598 56.287 -0.005 0.000 0.874 1735 K CB 2.457 34.931 32.500 -0.043 0.000 1.098 1735 K HN 0.254 nan 8.250 nan 0.000 0.458 1736 V N 2.661 122.606 119.914 0.051 0.000 2.347 1736 V HA 0.390 4.512 4.120 0.003 0.000 0.280 1736 V C 0.540 176.652 176.094 0.031 0.000 1.021 1736 V CA -0.700 61.628 62.300 0.048 0.000 0.847 1736 V CB 1.249 33.124 31.823 0.087 0.000 0.990 1736 V HN 0.952 nan 8.190 nan 0.000 0.444 1737 G N 2.433 111.252 108.800 0.031 0.000 2.552 1737 G HA2 0.461 4.423 3.960 0.003 0.000 0.324 1737 G HA3 0.461 4.423 3.960 0.003 0.000 0.324 1737 G C 0.940 175.877 174.900 0.063 0.000 1.217 1737 G CA 0.195 45.318 45.100 0.038 0.000 0.989 1737 G HN 0.755 nan 8.290 nan 0.000 0.490 1738 S N -1.635 114.109 115.700 0.072 0.000 2.447 1738 S HA -0.141 4.330 4.470 0.003 0.000 0.233 1738 S C 1.880 176.547 174.600 0.112 0.000 1.006 1738 S CA 1.954 60.213 58.200 0.099 0.000 0.957 1738 S CB -0.301 62.953 63.200 0.089 0.000 0.773 1738 S HN 0.954 nan 8.310 nan 0.000 0.507 1739 T N -2.400 112.218 114.554 0.106 0.000 2.971 1739 T HA 0.729 5.080 4.350 0.003 0.000 0.252 1739 T C 0.315 175.096 174.700 0.135 0.000 1.022 1739 T CA 0.285 62.467 62.100 0.136 0.000 0.980 1739 T CB 0.390 69.349 68.868 0.151 0.000 1.044 1739 T HN 0.709 nan 8.240 nan 0.000 0.501 1740 A N 0.146 123.017 122.820 0.084 0.000 2.557 1740 A HA 0.722 5.044 4.320 0.003 0.000 0.292 1740 A C -1.833 175.759 177.584 0.014 0.000 1.139 1740 A CA -0.703 51.351 52.037 0.029 0.000 0.665 1740 A CB 1.315 20.268 19.000 -0.079 0.000 1.285 1740 A HN 0.305 nan 8.150 nan 0.000 0.433 1741 V N 0.961 120.887 119.914 0.020 0.000 2.540 1741 V HA 0.521 4.642 4.120 0.003 0.000 0.302 1741 V C -0.690 175.439 176.094 0.057 0.000 1.035 1741 V CA -0.333 61.994 62.300 0.045 0.000 0.873 1741 V CB 1.486 33.348 31.823 0.065 0.000 0.992 1741 V HN 0.841 nan 8.190 nan 0.000 0.428 1742 Q N 2.820 122.631 119.800 0.018 0.000 2.333 1742 Q HA 0.613 4.954 4.340 0.003 0.000 0.268 1742 Q C -0.915 175.095 176.000 0.016 0.000 1.007 1742 Q CA -0.588 55.214 55.803 -0.001 0.000 0.810 1742 Q CB 2.956 31.676 28.738 -0.029 0.000 1.264 1742 Q HN 0.589 nan 8.270 nan 0.000 0.452 1743 V N 2.986 122.935 119.914 0.059 0.000 2.311 1743 V HA 0.441 4.563 4.120 0.003 0.000 0.275 1743 V C -0.935 175.208 176.094 0.082 0.000 1.022 1743 V CA 0.027 62.367 62.300 0.067 0.000 0.830 1743 V CB 1.176 33.088 31.823 0.148 0.000 1.012 1743 V HN 0.784 nan 8.190 nan 0.000 0.452 1744 T N 5.452 120.039 114.554 0.056 0.000 2.767 1744 T HA 0.381 4.732 4.350 0.003 0.000 0.284 1744 T C 0.216 174.978 174.700 0.104 0.000 0.973 1744 T CA -0.103 62.034 62.100 0.062 0.000 0.996 1744 T CB 1.083 69.955 68.868 0.007 0.000 0.927 1744 T HN 1.022 nan 8.240 nan 0.000 0.456 1745 S N 1.946 117.741 115.700 0.157 0.000 2.525 1745 S HA 0.280 4.751 4.470 0.003 0.000 0.285 1745 S C 1.284 176.034 174.600 0.250 0.000 1.283 1745 S CA -0.501 57.822 58.200 0.205 0.000 1.072 1745 S CB 0.671 64.001 63.200 0.218 0.000 0.867 1745 S HN 0.835 nan 8.310 nan 0.000 0.492 1746 A N 2.364 125.307 122.820 0.205 0.000 2.218 1746 A HA 0.204 4.525 4.320 0.003 0.000 0.209 1746 A C 0.772 178.546 177.584 0.317 0.000 1.168 1746 A CA 0.043 52.192 52.037 0.186 0.000 0.804 1746 A CB -0.360 18.727 19.000 0.146 0.000 0.834 1746 A HN 0.963 nan 8.150 nan 0.000 0.482 1747 E N -0.153 120.241 120.200 0.324 0.000 2.272 1747 E HA 0.532 4.884 4.350 0.003 0.000 0.269 1747 E C -1.000 175.645 176.600 0.074 0.000 0.877 1747 E CA -1.092 55.451 56.400 0.238 0.000 0.755 1747 E CB 1.271 31.039 29.700 0.114 0.000 1.192 1747 E HN 0.207 nan 8.360 nan 0.000 0.422 1748 R N 0.865 121.237 120.500 -0.213 0.000 2.756 1748 R HA 0.188 4.529 4.340 0.003 0.000 0.264 1748 R C 0.053 176.207 176.300 -0.243 0.000 1.026 1748 R CA 0.552 56.348 56.100 -0.508 0.000 1.121 1748 R CB 0.753 30.704 30.300 -0.583 0.000 0.999 1748 R HN 0.625 nan 8.270 nan 0.000 0.449 1749 T N 0.451 114.854 114.554 -0.252 0.000 2.883 1749 T HA 0.265 4.617 4.350 0.003 0.000 0.296 1749 T C -1.177 173.405 174.700 -0.196 0.000 1.117 1749 T CA -0.966 61.038 62.100 -0.160 0.000 1.006 1749 T CB 1.156 69.969 68.868 -0.091 0.000 1.191 1749 T HN 0.193 nan 8.240 nan 0.000 0.508 1750 K N 2.372 122.685 120.400 -0.146 0.000 2.258 1750 K HA 0.562 4.884 4.320 0.003 0.000 0.284 1750 K C -1.039 175.468 176.600 -0.155 0.000 1.051 1750 K CA -0.301 55.894 56.287 -0.153 0.000 0.923 1750 K CB 1.178 33.618 32.500 -0.101 0.000 1.046 1750 K HN 0.415 nan 8.250 nan 0.000 0.474 1751 V N 5.219 125.000 119.914 -0.222 0.000 2.488 1751 V HA 0.198 4.320 4.120 0.003 0.000 0.293 1751 V C 0.569 176.611 176.094 -0.088 0.000 1.027 1751 V CA -0.826 61.374 62.300 -0.168 0.000 0.862 1751 V CB 1.088 32.756 31.823 -0.257 0.000 1.008 1751 V HN 0.806 nan 8.190 nan 0.000 0.428 1752 L N 4.839 126.066 121.223 0.007 0.000 3.843 1752 L HA -0.279 4.063 4.340 0.003 0.000 0.411 1752 L C 1.385 178.271 176.870 0.027 0.000 1.205 1752 L CA 0.888 55.762 54.840 0.056 0.000 0.945 1752 L CB -1.384 40.772 42.059 0.163 0.000 1.929 1752 L HN 1.189 nan 8.230 nan 0.000 0.934 1753 G N -1.702 107.083 108.800 -0.025 0.000 2.194 1753 G HA2 -0.238 3.724 3.960 0.003 0.000 0.236 1753 G HA3 -0.238 3.724 3.960 0.003 0.000 0.236 1753 G C 0.160 175.028 174.900 -0.054 0.000 0.987 1753 G CA 0.449 45.531 45.100 -0.031 0.000 0.635 1753 G HN 0.490 nan 8.290 nan 0.000 0.520 1754 Q N 0.298 120.039 119.800 -0.098 0.000 2.257 1754 Q HA 0.635 4.976 4.340 0.003 0.000 0.262 1754 Q C -0.664 175.183 176.000 -0.256 0.000 0.997 1754 Q CA -0.489 55.226 55.803 -0.145 0.000 0.873 1754 Q CB 1.845 30.520 28.738 -0.105 0.000 1.312 1754 Q HN 0.178 nan 8.270 nan 0.000 0.450 1755 S N 1.531 117.096 115.700 -0.225 0.000 2.411 1755 S HA 0.416 4.888 4.470 0.003 0.000 0.294 1755 S C -0.098 174.271 174.600 -0.385 0.000 1.115 1755 S CA -0.619 57.414 58.200 -0.278 0.000 1.071 1755 S CB 0.322 63.392 63.200 -0.216 0.000 0.967 1755 S HN 0.449 nan 8.310 nan 0.000 0.488 1756 V N 0.607 120.237 119.914 -0.474 0.000 3.167 1756 V HA 0.777 4.898 4.120 0.003 0.000 0.310 1756 V C -1.399 174.405 176.094 -0.484 0.000 1.207 1756 V CA -1.286 60.721 62.300 -0.489 0.000 1.059 1756 V CB 1.265 32.735 31.823 -0.589 0.000 1.079 1756 V HN 0.517 nan 8.190 nan 0.000 0.446 1757 F N 1.573 121.487 119.950 -0.059 0.000 2.415 1757 F HA 0.710 5.240 4.527 0.004 0.000 0.348 1757 F C 0.231 176.025 175.800 -0.009 0.000 1.119 1757 F CA -0.621 57.366 58.000 -0.021 0.000 1.069 1757 F CB 1.352 40.352 39.000 0.000 0.000 1.124 1757 F HN 0.347 nan 8.300 nan 0.000 0.472 1758 L N 2.726 124.053 121.223 0.174 0.000 2.379 1758 L HA 0.407 4.749 4.340 0.003 0.000 0.269 1758 L C -0.256 176.683 176.870 0.116 0.000 1.084 1758 L CA -0.687 54.225 54.840 0.121 0.000 0.802 1758 L CB 1.233 43.348 42.059 0.093 0.000 1.175 1758 L HN 0.561 nan 8.230 nan 0.000 0.448 1759 N N 0.680 119.425 118.700 0.076 0.000 2.609 1759 N HA 0.182 4.924 4.740 0.003 0.000 0.268 1759 N C -1.540 173.962 175.510 -0.012 0.000 1.106 1759 N CA -0.516 52.556 53.050 0.036 0.000 0.823 1759 N CB 0.864 39.358 38.487 0.013 0.000 1.263 1759 N HN 0.365 nan 8.380 nan 0.000 0.533 1760 D N 2.944 123.329 120.400 -0.025 0.000 2.317 1760 D HA 0.286 4.927 4.640 0.003 0.000 0.252 1760 D C 0.233 176.294 176.300 -0.398 0.000 1.174 1760 D CA 0.231 54.119 54.000 -0.187 0.000 0.866 1760 D CB 1.212 41.988 40.800 -0.041 0.000 1.127 1760 D HN 0.466 nan 8.370 nan 0.000 0.467 1761 I N 2.478 122.710 120.570 -0.563 0.000 2.404 1761 I HA 0.278 4.450 4.170 0.003 0.000 0.293 1761 I C -0.818 174.887 176.117 -0.686 0.000 0.992 1761 I CA -0.932 60.075 61.300 -0.487 0.000 1.149 1761 I CB 0.986 38.816 38.000 -0.283 0.000 1.315 1761 I HN 0.183 nan 8.210 nan 0.000 0.446 1762 Y N 5.098 125.330 120.300 -0.113 0.000 2.349 1762 Y HA 0.408 4.959 4.550 0.002 0.000 0.324 1762 Y C -0.451 175.351 175.900 -0.163 0.000 1.005 1762 Y CA -0.892 57.163 58.100 -0.075 0.000 1.240 1762 Y CB 0.797 39.252 38.460 -0.008 0.000 1.117 1762 Y HN 0.362 nan 8.280 nan 0.000 0.463 1763 Y N 0.636 120.966 120.300 0.049 0.000 2.550 1763 Y HA 0.126 4.677 4.550 0.001 0.000 0.343 1763 Y C 1.611 177.401 175.900 -0.183 0.000 1.245 1763 Y CA 0.304 58.333 58.100 -0.118 0.000 1.462 1763 Y CB 0.842 39.165 38.460 -0.229 0.000 1.340 1763 Y HN 0.818 nan 8.280 nan 0.000 0.604 1764 A N 1.108 123.855 122.820 -0.122 0.000 2.024 1764 A HA -0.237 4.085 4.320 0.003 0.000 0.220 1764 A C 2.202 179.374 177.584 -0.686 0.000 1.164 1764 A CA 1.980 53.827 52.037 -0.317 0.000 0.643 1764 A CB -1.097 17.738 19.000 -0.275 0.000 0.806 1764 A HN 0.818 nan 8.150 nan 0.000 0.451 1765 S N -0.521 114.603 115.700 -0.959 0.000 2.453 1765 S HA -0.102 4.369 4.470 0.003 0.000 0.231 1765 S C 1.465 175.803 174.600 -0.436 0.000 1.005 1765 S CA 1.205 58.700 58.200 -1.176 0.000 0.949 1765 S CB -0.269 62.488 63.200 -0.738 0.000 0.774 1765 S HN 0.701 nan 8.310 nan 0.000 0.510 1766 E N 0.569 120.658 120.200 -0.185 0.000 2.318 1766 E HA 0.227 4.578 4.350 0.003 0.000 0.193 1766 E C -0.095 176.480 176.600 -0.042 0.000 0.998 1766 E CA 0.060 56.448 56.400 -0.021 0.000 0.859 1766 E CB 0.023 29.811 29.700 0.146 0.000 0.812 1766 E HN 0.597 nan 8.360 nan 0.000 0.492 1767 I N 2.283 122.797 120.570 -0.093 0.000 2.406 1767 I HA -0.023 4.149 4.170 0.003 0.000 0.293 1767 I C 1.035 177.118 176.117 -0.056 0.000 1.101 1767 I CA 0.254 61.514 61.300 -0.068 0.000 1.334 1767 I CB 0.548 38.510 38.000 -0.065 0.000 1.421 1767 I HN 0.078 nan 8.210 nan 0.000 0.513 1768 E N 4.588 124.772 120.200 -0.027 0.000 2.057 1768 E HA 0.070 4.422 4.350 0.003 0.000 0.191 1768 E C 0.042 176.647 176.600 0.007 0.000 0.959 1768 E CA 0.488 56.885 56.400 -0.005 0.000 0.828 1768 E CB 0.300 30.002 29.700 0.003 0.000 0.800 1768 E HN 0.614 nan 8.360 nan 0.000 0.460 1769 E N 0.921 121.126 120.200 0.008 0.000 2.179 1769 E HA 0.424 4.776 4.350 0.003 0.000 0.275 1769 E C -0.763 175.857 176.600 0.033 0.000 0.945 1769 E CA -0.258 56.154 56.400 0.019 0.000 0.792 1769 E CB 2.088 31.799 29.700 0.018 0.000 1.125 1769 E HN 0.091 nan 8.360 nan 0.000 0.397 1770 I N 2.910 123.504 120.570 0.041 0.000 2.466 1770 I HA 0.281 4.453 4.170 0.003 0.000 0.279 1770 I C -0.854 175.306 176.117 0.072 0.000 1.033 1770 I CA -0.696 60.643 61.300 0.064 0.000 1.123 1770 I CB 1.030 39.045 38.000 0.025 0.000 1.237 1770 I HN 0.433 nan 8.210 nan 0.000 0.460 1771 C N 6.238 125.607 119.300 0.114 0.000 2.322 1771 C HA 0.491 4.953 4.460 0.003 0.000 0.324 1771 C C 0.034 175.110 174.990 0.144 0.000 1.284 1771 C CA -0.622 58.454 59.018 0.096 0.000 1.606 1771 C CB 1.206 28.986 27.740 0.067 0.000 2.251 1771 C HN 0.548 nan 8.230 nan 0.000 0.502 1772 L N 4.728 126.010 121.223 0.099 0.000 2.261 1772 L HA 0.361 4.703 4.340 0.003 0.000 0.289 1772 L C 0.604 177.525 176.870 0.084 0.000 1.059 1772 L CA 0.547 55.453 54.840 0.109 0.000 0.816 1772 L CB 0.901 42.993 42.059 0.056 0.000 1.191 1772 L HN 0.667 nan 8.230 nan 0.000 0.431 1773 V N 3.415 123.386 119.914 0.095 0.000 2.436 1773 V HA 0.173 4.294 4.120 0.003 0.000 0.240 1773 V C 0.461 176.584 176.094 0.048 0.000 1.040 1773 V CA 0.985 63.319 62.300 0.056 0.000 1.052 1773 V CB -0.277 31.569 31.823 0.039 0.000 0.707 1773 V HN 0.757 nan 8.190 nan 0.000 0.469 1774 D N -1.535 118.901 120.400 0.060 0.000 2.758 1774 D HA 0.217 4.859 4.640 0.003 0.000 0.279 1774 D C 0.596 176.930 176.300 0.057 0.000 1.111 1774 D CA -0.539 53.490 54.000 0.048 0.000 1.109 1774 D CB 1.220 42.043 40.800 0.039 0.000 1.428 1774 D HN 0.075 nan 8.370 nan 0.000 0.586 1775 E N -0.393 119.835 120.200 0.046 0.000 2.516 1775 E HA -0.123 4.229 4.350 0.003 0.000 0.199 1775 E C -0.151 176.487 176.600 0.063 0.000 1.069 1775 E CA 0.669 57.097 56.400 0.047 0.000 0.876 1775 E CB -0.045 29.676 29.700 0.034 0.000 0.843 1775 E HN 0.355 nan 8.360 nan 0.000 0.530 1776 N N -0.257 118.489 118.700 0.076 0.000 2.423 1776 N HA 0.037 4.778 4.740 0.003 0.000 0.262 1776 N C -1.162 174.423 175.510 0.126 0.000 1.467 1776 N CA -0.410 52.699 53.050 0.099 0.000 0.847 1776 N CB 0.274 38.799 38.487 0.063 0.000 1.394 1776 N HN 0.024 nan 8.380 nan 0.000 0.495 1777 Q N 0.457 120.344 119.800 0.145 0.000 2.327 1777 Q HA 0.512 4.854 4.340 0.003 0.000 0.265 1777 Q C -1.943 174.179 176.000 0.204 0.000 0.993 1777 Q CA -0.905 54.977 55.803 0.133 0.000 0.885 1777 Q CB 1.692 30.459 28.738 0.049 0.000 1.379 1777 Q HN 0.230 nan 8.270 nan 0.000 0.408 1778 F N -0.242 119.748 119.950 0.065 0.000 2.664 1778 F HA 0.893 5.429 4.527 0.015 0.000 0.317 1778 F C -1.266 174.585 175.800 0.086 0.000 1.108 1778 F CA -0.580 57.453 58.000 0.055 0.000 0.957 1778 F CB 1.773 40.792 39.000 0.031 0.000 1.365 1778 F HN 0.422 nan 8.300 nan 0.000 0.475 1779 T N 0.369 114.992 114.554 0.115 0.000 2.906 1779 T HA 0.759 5.111 4.350 0.003 0.000 0.295 1779 T C -1.415 173.387 174.700 0.170 0.000 1.061 1779 T CA -0.808 61.275 62.100 -0.028 0.000 1.000 1779 T CB 1.821 70.664 68.868 -0.043 0.000 1.103 1779 T HN 0.868 nan 8.240 nan 0.000 0.486 1780 L N 1.735 123.009 121.223 0.086 0.000 2.385 1780 L HA 0.528 4.870 4.340 0.003 0.000 0.273 1780 L C -0.301 176.557 176.870 -0.020 0.000 0.990 1780 L CA -0.868 54.025 54.840 0.089 0.000 0.821 1780 L CB 2.510 44.642 42.059 0.121 0.000 1.279 1780 L HN 0.820 nan 8.230 nan 0.000 0.412 1781 T N 4.351 118.895 114.554 -0.017 0.000 2.753 1781 T HA 0.462 4.814 4.350 0.003 0.000 0.297 1781 T C 0.027 174.700 174.700 -0.045 0.000 0.981 1781 T CA -0.387 61.694 62.100 -0.032 0.000 0.956 1781 T CB 0.518 69.379 68.868 -0.011 0.000 0.936 1781 T HN 0.143 nan 8.240 nan 0.000 0.463 1782 I N 2.877 123.410 120.570 -0.061 0.000 2.365 1782 I HA 0.412 4.583 4.170 0.003 0.000 0.291 1782 I C 1.038 177.159 176.117 0.006 0.000 1.004 1782 I CA -1.393 59.884 61.300 -0.039 0.000 1.311 1782 I CB 0.373 38.344 38.000 -0.049 0.000 1.401 1782 I HN 0.618 nan 8.210 nan 0.000 0.491 1783 A N 5.987 128.818 122.820 0.019 0.000 2.565 1783 A HA 0.049 4.370 4.320 0.003 0.000 0.237 1783 A C 1.070 178.672 177.584 0.031 0.000 1.053 1783 A CA 0.187 52.239 52.037 0.025 0.000 0.755 1783 A CB -0.381 18.636 19.000 0.028 0.000 0.980 1783 A HN 0.891 nan 8.150 nan 0.000 0.506 1784 N N 0.087 118.801 118.700 0.025 0.000 2.732 1784 N HA -0.241 4.501 4.740 0.003 0.000 0.250 1784 N C 0.707 176.234 175.510 0.028 0.000 1.097 1784 N CA 1.758 54.822 53.050 0.024 0.000 0.812 1784 N CB -0.968 37.531 38.487 0.020 0.000 1.148 1784 N HN 0.945 nan 8.380 nan 0.000 0.572 1785 Q N -0.507 119.311 119.800 0.030 0.000 2.402 1785 Q HA 0.235 4.577 4.340 0.003 0.000 0.231 1785 Q C 1.564 177.580 176.000 0.026 0.000 0.888 1785 Q CA 1.249 57.075 55.803 0.038 0.000 0.938 1785 Q CB 0.316 29.082 28.738 0.047 0.000 1.086 1785 Q HN 0.377 nan 8.270 nan 0.000 0.543 1786 G N 0.396 109.204 108.800 0.013 0.000 4.754 1786 G HA2 -0.336 3.625 3.960 0.003 0.000 0.222 1786 G HA3 -0.336 3.625 3.960 0.003 0.000 0.222 1786 G C 0.285 175.182 174.900 -0.005 0.000 1.377 1786 G CA 0.583 45.687 45.100 0.006 0.000 0.942 1786 G HN 0.404 nan 8.290 nan 0.000 0.671 1787 T N 5.242 119.792 114.554 -0.006 0.000 2.779 1787 T HA 0.516 4.867 4.350 0.003 0.000 0.296 1787 T C -2.067 172.607 174.700 -0.043 0.000 0.938 1787 T CA -0.220 61.866 62.100 -0.023 0.000 1.119 1787 T CB 1.585 70.441 68.868 -0.020 0.000 0.891 1787 T HN 0.349 nan 8.240 nan 0.000 0.526 1788 P HA 0.245 nan 4.420 nan 0.000 0.271 1788 P C -0.765 176.450 177.300 -0.141 0.000 1.218 1788 P CA -0.658 62.392 63.100 -0.082 0.000 0.780 1788 P CB 0.418 32.076 31.700 -0.070 0.000 0.901 1789 L N 2.570 123.684 121.223 -0.182 0.000 2.312 1789 L HA 0.389 4.731 4.340 0.003 0.000 0.281 1789 L C 0.704 177.253 176.870 -0.535 0.000 1.070 1789 L CA 0.773 55.400 54.840 -0.354 0.000 0.805 1789 L CB 0.612 42.517 42.059 -0.257 0.000 1.174 1789 L HN 0.298 nan 8.230 nan 0.000 0.434 1790 T N 3.585 117.676 114.554 -0.771 0.000 2.807 1790 T HA 0.709 5.060 4.350 0.003 0.000 0.279 1790 T C -0.794 173.294 174.700 -1.021 0.000 0.993 1790 T CA -0.230 61.450 62.100 -0.701 0.000 0.970 1790 T CB 0.579 69.224 68.868 -0.372 0.000 0.950 1790 T HN 0.106 nan 8.240 nan 0.000 0.441 1791 F N 1.592 121.214 119.950 -0.548 0.000 2.576 1791 F HA 0.646 5.176 4.527 0.005 0.000 0.313 1791 F C 0.098 175.759 175.800 -0.231 0.000 1.078 1791 F CA -1.175 56.572 58.000 -0.421 0.000 0.921 1791 F CB 1.933 40.578 39.000 -0.592 0.000 1.232 1791 F HN 0.167 nan 8.300 nan 0.000 0.459 1792 M N 2.888 122.572 119.600 0.139 0.000 2.383 1792 M HA 0.410 4.891 4.480 0.003 0.000 0.325 1792 M C -1.260 175.196 176.300 0.261 0.000 1.092 1792 M CA -0.405 54.986 55.300 0.152 0.000 0.961 1792 M CB 2.063 34.709 32.600 0.077 0.000 1.672 1792 M HN 0.671 nan 8.290 nan 0.000 0.438 1793 H N 1.267 120.415 119.070 0.130 0.000 3.094 1793 H HA 0.085 4.643 4.556 0.003 0.000 0.346 1793 H C -0.547 174.833 175.328 0.087 0.000 1.238 1793 H CA -0.241 55.875 56.048 0.114 0.000 1.209 1793 H CB 1.810 31.640 29.762 0.114 0.000 1.911 1793 H HN 0.719 nan 8.280 nan 0.000 0.540 1794 Q N 1.585 121.206 119.800 -0.298 0.000 2.181 1794 Q HA -0.109 4.232 4.340 0.003 0.000 0.205 1794 Q C -0.071 176.000 176.000 0.118 0.000 0.980 1794 Q CA 1.881 57.633 55.803 -0.085 0.000 0.862 1794 Q CB 0.306 28.948 28.738 -0.160 0.000 0.905 1794 Q HN 0.624 nan 8.270 nan 0.000 0.429 1795 E N -1.558 118.881 120.200 0.399 0.000 3.269 1795 E HA 0.155 4.506 4.350 0.003 0.000 0.221 1795 E C 0.351 177.013 176.600 0.102 0.000 1.113 1795 E CA -0.332 56.231 56.400 0.272 0.000 1.385 1795 E CB 0.043 29.939 29.700 0.326 0.000 1.345 1795 E HN 0.213 nan 8.360 nan 0.000 0.435 1796 C N 1.081 120.444 119.300 0.106 0.000 2.419 1796 C HA -0.129 4.332 4.460 0.003 0.000 0.281 1796 C C 2.560 177.472 174.990 -0.130 0.000 1.336 1796 C CA 0.877 59.892 59.018 -0.006 0.000 1.770 1796 C CB -0.340 27.503 27.740 0.173 0.000 1.929 1796 C HN 0.657 nan 8.230 nan 0.000 0.509 1797 E N 1.334 121.504 120.200 -0.051 0.000 2.110 1797 E HA -0.167 4.185 4.350 0.003 0.000 0.193 1797 E C 2.189 178.729 176.600 -0.100 0.000 0.988 1797 E CA 1.706 58.070 56.400 -0.059 0.000 0.804 1797 E CB -0.170 29.524 29.700 -0.009 0.000 0.745 1797 E HN 0.592 nan 8.360 nan 0.000 0.458 1798 A N 0.961 123.724 122.820 -0.094 0.000 1.970 1798 A HA -0.009 4.312 4.320 0.003 0.000 0.216 1798 A C 2.310 179.756 177.584 -0.231 0.000 1.170 1798 A CA 0.733 52.726 52.037 -0.074 0.000 0.645 1798 A CB -0.405 18.637 19.000 0.071 0.000 0.816 1798 A HN 0.277 nan 8.150 nan 0.000 0.447 1799 I N -0.468 119.776 120.570 -0.544 0.000 2.202 1799 I HA -0.195 3.976 4.170 0.003 0.000 0.242 1799 I C 2.332 178.075 176.117 -0.624 0.000 1.091 1799 I CA 1.059 61.833 61.300 -0.876 0.000 1.368 1799 I CB -0.395 36.898 38.000 -1.178 0.000 1.058 1799 I HN 0.134 nan 8.210 nan 0.000 0.410 1800 V N 0.581 120.153 119.914 -0.570 0.000 2.295 1800 V HA -0.308 3.814 4.120 0.003 0.000 0.246 1800 V C 2.480 178.442 176.094 -0.219 0.000 1.049 1800 V CA 1.848 63.892 62.300 -0.426 0.000 1.024 1800 V CB -0.796 30.850 31.823 -0.294 0.000 0.648 1800 V HN 0.467 nan 8.190 nan 0.000 0.447 1801 Q N -0.389 119.320 119.800 -0.151 0.000 2.112 1801 Q HA -0.252 4.090 4.340 0.003 0.000 0.206 1801 Q C 2.550 178.531 176.000 -0.031 0.000 0.987 1801 Q CA 2.067 57.832 55.803 -0.063 0.000 0.858 1801 Q CB -0.413 28.300 28.738 -0.042 0.000 0.905 1801 Q HN 0.621 nan 8.270 nan 0.000 0.420 1802 S N 0.321 115.980 115.700 -0.067 0.000 2.368 1802 S HA -0.125 4.347 4.470 0.003 0.000 0.225 1802 S C 1.879 176.484 174.600 0.008 0.000 1.030 1802 S CA 0.898 59.087 58.200 -0.018 0.000 0.999 1802 S CB -0.128 63.082 63.200 0.016 0.000 0.844 1802 S HN 0.300 nan 8.310 nan 0.000 0.459 1803 I N 0.912 121.438 120.570 -0.074 0.000 2.333 1803 I HA -0.088 4.084 4.170 0.003 0.000 0.246 1803 I C 2.119 178.233 176.117 -0.004 0.000 1.106 1803 I CA 0.925 62.191 61.300 -0.056 0.000 1.411 1803 I CB -0.370 37.544 38.000 -0.143 0.000 1.082 1803 I HN 0.303 nan 8.210 nan 0.000 0.420 1804 I N 0.504 121.068 120.570 -0.010 0.000 2.208 1804 I HA -0.365 3.807 4.170 0.003 0.000 0.245 1804 I C 2.670 178.824 176.117 0.061 0.000 1.097 1804 I CA 1.728 63.040 61.300 0.020 0.000 1.363 1804 I CB -0.664 37.343 38.000 0.011 0.000 1.051 1804 I HN 0.322 nan 8.210 nan 0.000 0.413 1805 H N 1.654 120.724 119.070 -0.001 0.000 2.319 1805 H HA -0.196 4.363 4.556 0.006 0.000 0.299 1805 H C 2.187 177.541 175.328 0.044 0.000 1.092 1805 H CA 2.378 58.438 56.048 0.019 0.000 1.302 1805 H CB -0.115 29.654 29.762 0.012 0.000 1.373 1805 H HN 0.466 nan 8.280 nan 0.000 0.497 1806 I N -1.295 119.360 120.570 0.142 0.000 2.439 1806 I HA -0.077 4.095 4.170 0.003 0.000 0.251 1806 I C 2.381 178.555 176.117 0.095 0.000 1.139 1806 I CA 1.394 62.761 61.300 0.111 0.000 1.438 1806 I CB -0.255 37.814 38.000 0.115 0.000 1.085 1806 I HN 0.061 nan 8.210 nan 0.000 0.427 1807 R N 1.463 122.004 120.500 0.068 0.000 2.115 1807 R HA -0.059 4.283 4.340 0.003 0.000 0.230 1807 R C 1.998 178.400 176.300 0.170 0.000 1.111 1807 R CA 2.210 58.368 56.100 0.096 0.000 0.976 1807 R CB -0.988 29.337 30.300 0.041 0.000 0.870 1807 R HN 0.385 nan 8.270 nan 0.000 0.445 1808 T N 1.026 115.615 114.554 0.059 0.000 2.770 1808 T HA -0.084 4.268 4.350 0.003 0.000 0.258 1808 T C 1.549 176.243 174.700 -0.009 0.000 1.039 1808 T CA 1.530 63.638 62.100 0.012 0.000 1.143 1808 T CB -0.198 68.627 68.868 -0.072 0.000 0.866 1808 T HN 0.483 nan 8.240 nan 0.000 0.428 1809 R N -0.174 120.271 120.500 -0.091 0.000 2.170 1809 R HA -0.148 4.193 4.340 0.003 0.000 0.242 1809 R C 2.266 178.592 176.300 0.043 0.000 1.145 1809 R CA 1.604 57.661 56.100 -0.071 0.000 0.984 1809 R CB -0.858 29.382 30.300 -0.100 0.000 0.869 1809 R HN 0.499 nan 8.270 nan 0.000 0.455 1810 W N 2.091 123.356 121.300 -0.058 0.000 2.408 1810 W HA -0.014 4.644 4.660 -0.004 0.000 0.311 1810 W C 1.726 178.225 176.519 -0.033 0.000 1.190 1810 W CA 1.576 58.902 57.345 -0.032 0.000 1.321 1810 W CB 0.004 29.458 29.460 -0.011 0.000 1.143 1810 W HN 0.052 nan 8.180 nan 0.000 0.501 1811 E N 0.482 120.738 120.200 0.095 0.000 2.130 1811 E HA -0.283 4.069 4.350 0.003 0.000 0.196 1811 E C 2.172 178.624 176.600 -0.248 0.000 0.998 1811 E CA 1.954 58.261 56.400 -0.155 0.000 0.806 1811 E CB -0.634 29.123 29.700 0.095 0.000 0.738 1811 E HN 0.372 nan 8.360 nan 0.000 0.459 1812 L N 0.874 122.008 121.223 -0.149 0.000 1.955 1812 L HA -0.152 4.189 4.340 0.003 0.000 0.213 1812 L C 1.663 178.420 176.870 -0.189 0.000 1.072 1812 L CA 1.186 55.944 54.840 -0.137 0.000 0.755 1812 L CB -0.624 41.379 42.059 -0.094 0.000 0.888 1812 L HN 0.090 nan 8.230 nan 0.000 0.432 1813 S N 0.269 115.839 115.700 -0.217 0.000 3.919 1813 S HA 0.279 4.750 4.470 0.003 0.000 0.245 1813 S C -0.067 174.313 174.600 -0.367 0.000 1.344 1813 S CA -0.541 57.523 58.200 -0.227 0.000 0.896 1813 S CB 0.204 63.307 63.200 -0.161 0.000 1.557 1813 S HN 0.194 nan 8.310 nan 0.000 0.468 1814 Q N 1.269 120.857 119.800 -0.354 0.000 2.495 1814 Q HA 0.517 4.859 4.340 0.003 0.000 0.287 1814 Q C -2.968 172.884 176.000 -0.246 0.000 1.078 1814 Q CA -1.936 53.615 55.803 -0.420 0.000 0.793 1814 Q CB 1.379 29.753 28.738 -0.607 0.000 1.459 1814 Q HN 0.318 nan 8.270 nan 0.000 0.422 1815 P HA 0.107 nan 4.420 nan 0.000 0.271 1815 P C -0.644 176.592 177.300 -0.107 0.000 1.233 1815 P CA -0.096 62.928 63.100 -0.126 0.000 0.764 1815 P CB 0.481 32.123 31.700 -0.095 0.000 0.825 1816 D N 0.000 120.348 120.400 -0.087 0.000 6.856 1816 D HA 0.000 4.642 4.640 0.003 0.000 0.175 1816 D CA 0.000 53.960 54.000 -0.067 0.000 0.868 1816 D CB 0.000 40.765 40.800 -0.059 0.000 0.688 1816 D HN 0.000 nan 8.370 nan 0.000 0.683