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_A 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 0.000 176.631 176.600 0.052 0.000 0.988 1547 K CA 0.000 56.316 56.287 0.048 0.000 0.838 1547 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 1548 F N 2.683 122.621 119.950 -0.019 0.000 2.732 1548 F HA 0.205 4.726 4.527 -0.010 0.000 0.303 1548 F C 1.477 177.312 175.800 0.058 0.000 1.110 1548 F CA 0.246 58.251 58.000 0.008 0.000 1.355 1548 F CB 0.581 39.530 39.000 -0.084 0.000 1.081 1548 F HN 0.628 nan 8.300 nan 0.000 0.565 1549 E N -0.221 120.057 120.200 0.129 0.000 2.107 1549 E HA -0.162 4.182 4.350 -0.010 0.000 0.191 1549 E C 1.983 178.590 176.600 0.012 0.000 0.982 1549 E CA 0.652 57.093 56.400 0.067 0.000 0.809 1549 E CB -0.029 29.689 29.700 0.030 0.000 0.756 1549 E HN 0.317 nan 8.360 nan 0.000 0.459 1550 E N 0.322 120.502 120.200 -0.032 0.000 2.158 1550 E HA -0.123 4.221 4.350 -0.010 0.000 0.191 1550 E C 1.721 178.271 176.600 -0.084 0.000 0.982 1550 E CA 0.373 56.717 56.400 -0.094 0.000 0.823 1550 E CB -0.022 29.585 29.700 -0.156 0.000 0.766 1550 E HN 0.179 nan 8.360 nan 0.000 0.468 1551 F N 0.986 120.797 119.950 -0.233 0.000 2.171 1551 F HA -0.218 4.303 4.527 -0.010 0.000 0.300 1551 F C 2.263 177.907 175.800 -0.260 0.000 1.090 1551 F CA 1.638 59.449 58.000 -0.315 0.000 1.293 1551 F CB -0.062 38.505 39.000 -0.722 0.000 1.013 1551 F HN 0.076 nan 8.300 nan 0.000 0.486 1552 M N -0.060 119.584 119.600 0.074 0.000 2.115 1552 M HA -0.050 4.424 4.480 -0.010 0.000 0.261 1552 M C 2.001 178.288 176.300 -0.021 0.000 1.079 1552 M CA 2.446 57.779 55.300 0.055 0.000 1.143 1552 M CB -1.307 31.366 32.600 0.121 0.000 1.332 1552 M HN -0.062 nan 8.290 nan 0.000 0.421 1553 T N 0.875 115.403 114.554 -0.043 0.000 2.803 1553 T HA -0.116 4.228 4.350 -0.010 0.000 0.269 1553 T C 1.954 176.565 174.700 -0.148 0.000 1.052 1553 T CA 1.287 63.341 62.100 -0.077 0.000 1.136 1553 T CB -0.299 68.522 68.868 -0.077 0.000 0.864 1553 T HN 0.239 nan 8.240 nan 0.000 0.467 1554 R N 0.183 120.540 120.500 -0.239 0.000 2.200 1554 R HA 0.120 4.454 4.340 -0.010 0.000 0.208 1554 R C 1.936 178.011 176.300 -0.376 0.000 1.033 1554 R CA 0.782 56.586 56.100 -0.494 0.000 1.000 1554 R CB -0.439 29.280 30.300 -0.967 0.000 0.906 1554 R HN 0.618 nan 8.270 nan 0.000 0.462 1555 H N -0.447 118.421 119.070 -0.337 0.000 2.525 1555 H HA -0.032 4.518 4.556 -0.010 0.000 0.275 1555 H C 1.509 176.740 175.328 -0.162 0.000 0.984 1555 H CA 0.945 56.866 56.048 -0.212 0.000 1.264 1555 H CB 0.706 30.312 29.762 -0.260 0.000 1.432 1555 H HN 0.226 nan 8.280 nan 0.000 0.549 1556 Q N 0.188 119.974 119.800 -0.024 0.000 2.245 1556 Q HA -0.018 4.316 4.340 -0.010 0.000 0.201 1556 Q C 1.768 177.736 176.000 -0.053 0.000 0.955 1556 Q CA 1.056 56.836 55.803 -0.038 0.000 0.870 1556 Q CB -0.223 28.500 28.738 -0.024 0.000 0.945 1556 Q HN 0.108 nan 8.270 nan 0.000 0.461 1557 V N -1.008 118.866 119.914 -0.067 0.000 2.806 1557 V HA 0.091 4.205 4.120 -0.010 0.000 0.239 1557 V C 0.871 176.965 176.094 -0.001 0.000 1.113 1557 V CA 1.153 63.423 62.300 -0.050 0.000 1.137 1557 V CB -0.225 31.556 31.823 -0.070 0.000 0.865 1557 V HN 0.735 nan 8.190 nan 0.000 0.482 1558 H N 0.437 119.359 119.070 -0.246 0.000 2.033 1558 H HA -0.170 4.380 4.556 -0.010 0.000 0.130 1558 H C 0.341 175.508 175.328 -0.269 0.000 1.174 1558 H CA 0.778 56.651 56.048 -0.291 0.000 1.605 1558 H CB -0.876 28.762 29.762 -0.207 0.000 2.063 1558 H HN 0.420 nan 8.280 nan 0.000 0.816 1559 E N 2.031 121.982 120.200 -0.416 0.000 2.758 1559 E HA 0.138 4.482 4.350 -0.010 0.000 0.215 1559 E C 1.199 177.772 176.600 -0.044 0.000 0.985 1559 E CA 0.217 56.394 56.400 -0.371 0.000 1.102 1559 E CB 0.189 29.425 29.700 -0.773 0.000 1.042 1559 E HN 0.493 nan 8.360 nan 0.000 0.480 1560 K N 0.547 120.943 120.400 -0.007 0.000 2.023 1560 K HA -0.252 4.062 4.320 -0.010 0.000 0.227 1560 K C 1.216 177.860 176.600 0.073 0.000 1.054 1560 K CA 2.366 58.680 56.287 0.045 0.000 0.977 1560 K CB 0.259 32.784 32.500 0.041 0.000 0.733 1560 K HN 0.105 nan 8.250 nan 0.000 0.451 1561 E N -0.949 119.301 120.200 0.082 0.000 3.271 1561 E HA -0.009 4.335 4.350 -0.010 0.000 0.331 1561 E C 1.747 178.416 176.600 0.115 0.000 0.732 1561 E CA 0.088 56.538 56.400 0.083 0.000 1.395 1561 E CB -0.322 29.411 29.700 0.056 0.000 2.445 1561 E HN 0.192 nan 8.360 nan 0.000 0.544 1562 E N 1.209 121.469 120.200 0.100 0.000 2.197 1562 E HA -0.237 4.107 4.350 -0.010 0.000 0.205 1562 E C 1.918 178.592 176.600 0.123 0.000 1.029 1562 E CA 0.953 57.408 56.400 0.091 0.000 0.828 1562 E CB -0.709 29.040 29.700 0.080 0.000 0.737 1562 E HN 0.270 nan 8.360 nan 0.000 0.464 1563 F N 2.056 122.032 119.950 0.043 0.000 2.154 1563 F HA -0.214 4.308 4.527 -0.009 0.000 0.301 1563 F C 1.973 177.810 175.800 0.060 0.000 1.087 1563 F CA 1.678 59.721 58.000 0.071 0.000 1.274 1563 F CB 0.045 39.099 39.000 0.089 0.000 1.009 1563 F HN -0.104 nan 8.300 nan 0.000 0.485 1564 K N -0.072 120.388 120.400 0.099 0.000 2.439 1564 K HA 0.017 4.331 4.320 -0.010 0.000 0.197 1564 K C 1.971 178.530 176.600 -0.068 0.000 1.041 1564 K CA 0.665 56.956 56.287 0.007 0.000 0.970 1564 K CB -0.244 32.309 32.500 0.088 0.000 0.773 1564 K HN 0.361 nan 8.250 nan 0.000 0.479 1565 A N 0.877 123.658 122.820 -0.065 0.000 2.123 1565 A HA 0.049 4.363 4.320 -0.010 0.000 0.214 1565 A C 1.845 179.358 177.584 -0.118 0.000 1.152 1565 A CA 0.393 52.391 52.037 -0.065 0.000 0.728 1565 A CB -0.239 18.744 19.000 -0.029 0.000 0.814 1565 A HN 0.137 nan 8.150 nan 0.000 0.464 1566 L N -0.931 120.163 121.223 -0.215 0.000 2.362 1566 L HA -0.116 4.218 4.340 -0.010 0.000 0.219 1566 L C 2.117 178.772 176.870 -0.359 0.000 1.134 1566 L CA 1.154 55.806 54.840 -0.314 0.000 0.807 1566 L CB -0.301 41.469 42.059 -0.481 0.000 0.927 1566 L HN 0.343 nan 8.230 nan 0.000 0.447 1567 K N -0.579 119.684 120.400 -0.229 0.000 2.314 1567 K HA -0.040 4.274 4.320 -0.010 0.000 0.198 1567 K C 2.123 178.689 176.600 -0.057 0.000 1.045 1567 K CA 1.289 57.532 56.287 -0.073 0.000 0.988 1567 K CB 0.005 32.511 32.500 0.011 0.000 0.783 1567 K HN 0.336 nan 8.250 nan 0.000 0.484 1568 T N -0.150 114.361 114.554 -0.072 0.000 2.985 1568 T HA -0.053 4.291 4.350 -0.010 0.000 0.266 1568 T C 1.640 176.304 174.700 -0.060 0.000 1.076 1568 T CA 0.668 62.734 62.100 -0.057 0.000 1.135 1568 T CB -0.172 68.668 68.868 -0.047 0.000 0.890 1568 T HN 0.106 nan 8.240 nan 0.000 0.480 1569 L N 0.861 122.046 121.223 -0.063 0.000 2.607 1569 L HA 0.478 4.812 4.340 -0.010 0.000 0.228 1569 L C 0.827 177.676 176.870 -0.034 0.000 1.123 1569 L CA -0.098 54.714 54.840 -0.048 0.000 0.890 1569 L CB -1.247 40.791 42.059 -0.035 0.000 1.103 1569 L HN 0.353 nan 8.230 nan 0.000 0.468 1570 S N -0.295 115.385 115.700 -0.033 0.000 3.242 1570 S HA -0.233 4.231 4.470 -0.010 0.000 0.357 1570 S C 0.674 175.357 174.600 0.139 0.000 0.897 1570 S CA 1.100 59.324 58.200 0.039 0.000 1.349 1570 S CB -2.441 60.701 63.200 -0.096 0.000 0.981 1570 S HN 0.578 nan 8.310 nan 0.000 0.558 1571 I N -0.118 120.533 120.570 0.135 0.000 2.867 1571 I HA 0.311 4.475 4.170 -0.010 0.000 0.265 1571 I C 0.878 177.138 176.117 0.238 0.000 1.162 1571 I CA 0.778 62.142 61.300 0.107 0.000 1.471 1571 I CB 0.159 38.199 38.000 0.065 0.000 1.123 1571 I HN 0.657 nan 8.210 nan 0.000 0.440 1572 F N 2.349 122.462 119.950 0.271 0.000 2.562 1572 F HA 0.460 4.982 4.527 -0.008 0.000 0.319 1572 F C -1.083 174.996 175.800 0.466 0.000 1.154 1572 F CA -0.994 57.216 58.000 0.350 0.000 0.931 1572 F CB 1.220 40.512 39.000 0.486 0.000 1.198 1572 F HN -0.035 nan 8.300 nan 0.000 0.444 1573 Y N 3.265 123.420 120.300 -0.242 0.000 2.571 1573 Y HA 0.504 5.049 4.550 -0.008 0.000 0.341 1573 Y C -1.430 174.342 175.900 -0.214 0.000 1.076 1573 Y CA -1.308 56.712 58.100 -0.133 0.000 1.029 1573 Y CB 0.927 39.367 38.460 -0.034 0.000 1.308 1573 Y HN 0.565 nan 8.280 nan 0.000 0.461 1574 Q N 2.288 122.053 119.800 -0.059 0.000 2.261 1574 Q HA 0.753 5.087 4.340 -0.010 0.000 0.252 1574 Q C -1.383 174.533 176.000 -0.141 0.000 0.915 1574 Q CA -0.140 55.408 55.803 -0.425 0.000 0.915 1574 Q CB 1.518 29.864 28.738 -0.653 0.000 1.204 1574 Q HN 1.086 nan 8.270 nan 0.000 0.421 1575 A N 2.532 125.259 122.820 -0.156 0.000 2.532 1575 A HA 0.666 4.980 4.320 -0.010 0.000 0.296 1575 A C -0.183 177.405 177.584 0.006 0.000 1.058 1575 A CA 0.177 52.222 52.037 0.014 0.000 0.729 1575 A CB 0.818 19.918 19.000 0.167 0.000 1.285 1575 A HN 1.154 nan 8.150 nan 0.000 0.396 1576 G N 0.677 109.451 108.800 -0.044 0.000 2.796 1576 G HA2 0.305 4.259 3.960 -0.010 0.000 0.226 1576 G HA3 0.305 4.259 3.960 -0.010 0.000 0.226 1576 G C -0.240 174.618 174.900 -0.070 0.000 1.381 1576 G CA -0.050 45.030 45.100 -0.033 0.000 0.867 1576 G HN 1.814 nan 8.290 nan 0.000 0.552 1577 T N 0.629 115.160 114.554 -0.038 0.000 2.921 1577 T HA 0.686 5.030 4.350 -0.010 0.000 0.297 1577 T C 0.567 175.265 174.700 -0.002 0.000 1.013 1577 T CA 0.290 62.373 62.100 -0.030 0.000 0.990 1577 T CB 1.428 70.288 68.868 -0.013 0.000 1.023 1577 T HN 1.659 nan 8.240 nan 0.000 0.447 1578 S N 2.445 118.154 115.700 0.015 0.000 2.596 1578 S HA 0.235 4.699 4.470 -0.010 0.000 0.260 1578 S C 1.238 175.864 174.600 0.043 0.000 1.336 1578 S CA -0.594 57.628 58.200 0.037 0.000 0.993 1578 S CB 0.713 63.968 63.200 0.091 0.000 0.923 1578 S HN 0.709 nan 8.310 nan 0.000 0.567 1579 K N 0.793 121.220 120.400 0.046 0.000 2.209 1579 K HA -0.053 4.261 4.320 -0.010 0.000 0.204 1579 K C 2.237 178.869 176.600 0.055 0.000 1.048 1579 K CA 1.153 57.465 56.287 0.041 0.000 0.940 1579 K CB -0.601 31.917 32.500 0.029 0.000 0.729 1579 K HN 0.712 nan 8.250 nan 0.000 0.451 1580 A N 0.930 123.797 122.820 0.079 0.000 2.015 1580 A HA 0.049 4.363 4.320 -0.010 0.000 0.219 1580 A C 1.471 179.096 177.584 0.069 0.000 1.163 1580 A CA 1.274 53.359 52.037 0.081 0.000 0.646 1580 A CB -0.390 18.673 19.000 0.105 0.000 0.806 1580 A HN 0.426 nan 8.150 nan 0.000 0.448 1581 G N -1.027 107.812 108.800 0.066 0.000 2.226 1581 G HA2 -0.131 3.823 3.960 -0.010 0.000 0.176 1581 G HA3 -0.131 3.823 3.960 -0.010 0.000 0.176 1581 G C -0.603 174.342 174.900 0.075 0.000 1.042 1581 G CA -0.056 45.080 45.100 0.061 0.000 0.732 1581 G HN 0.437 nan 8.290 nan 0.000 0.494 1582 N N 0.233 118.980 118.700 0.078 0.000 2.240 1582 N HA 0.564 5.298 4.740 -0.010 0.000 0.302 1582 N C -3.074 172.467 175.510 0.052 0.000 1.106 1582 N CA -1.486 51.625 53.050 0.102 0.000 0.778 1582 N CB 2.499 41.066 38.487 0.135 0.000 1.431 1582 N HN -0.065 nan 8.380 nan 0.000 0.479 1583 P HA 0.089 nan 4.420 nan 0.000 0.271 1583 P C -0.419 176.732 177.300 -0.249 0.000 1.226 1583 P CA -0.049 62.926 63.100 -0.208 0.000 0.765 1583 P CB 0.600 32.083 31.700 -0.363 0.000 0.835 1584 V N 5.316 125.008 119.914 -0.371 0.000 2.481 1584 V HA 0.395 4.509 4.120 -0.010 0.000 0.286 1584 V C 0.025 175.743 176.094 -0.628 0.000 1.042 1584 V CA -0.100 62.012 62.300 -0.313 0.000 0.928 1584 V CB 0.261 31.954 31.823 -0.217 0.000 0.986 1584 V HN 0.352 nan 8.190 nan 0.000 0.462 1585 F N 3.131 122.892 119.950 -0.315 0.000 2.538 1585 F HA 0.682 5.204 4.527 -0.008 0.000 0.325 1585 F C -0.539 174.877 175.800 -0.640 0.000 1.066 1585 F CA -0.771 56.951 58.000 -0.464 0.000 0.946 1585 F CB 1.722 40.487 39.000 -0.392 0.000 1.199 1585 F HN 0.308 nan 8.300 nan 0.000 0.473 1586 Y N 0.861 120.795 120.300 -0.609 0.000 2.409 1586 Y HA 0.409 4.955 4.550 -0.007 0.000 0.343 1586 Y C -1.212 174.517 175.900 -0.285 0.000 0.973 1586 Y CA -1.178 56.600 58.100 -0.537 0.000 1.064 1586 Y CB 1.714 39.573 38.460 -1.000 0.000 1.207 1586 Y HN 0.494 nan 8.280 nan 0.000 0.452 1587 Y N 2.990 123.336 120.300 0.077 0.000 2.376 1587 Y HA 0.572 5.116 4.550 -0.009 0.000 0.326 1587 Y C -1.115 174.883 175.900 0.164 0.000 0.970 1587 Y CA -1.186 57.048 58.100 0.222 0.000 1.248 1587 Y CB 0.908 39.517 38.460 0.249 0.000 1.117 1587 Y HN 0.391 nan 8.280 nan 0.000 0.476 1588 V N 7.929 127.730 119.914 -0.188 0.000 2.338 1588 V HA 0.188 4.302 4.120 -0.010 0.000 0.255 1588 V C 1.176 177.111 176.094 -0.266 0.000 1.082 1588 V CA 0.587 62.827 62.300 -0.101 0.000 0.951 1588 V CB -0.141 31.689 31.823 0.012 0.000 1.102 1588 V HN 1.050 nan 8.190 nan 0.000 0.489 1589 A N 6.100 128.872 122.820 -0.080 0.000 1.908 1589 A HA -0.195 4.119 4.320 -0.010 0.000 0.218 1589 A C 2.290 179.910 177.584 0.059 0.000 1.181 1589 A CA 1.963 54.026 52.037 0.045 0.000 0.627 1589 A CB -0.377 18.719 19.000 0.159 0.000 0.818 1589 A HN 0.881 nan 8.150 nan 0.000 0.445 1590 R N -0.954 119.578 120.500 0.054 0.000 2.152 1590 R HA -0.089 4.245 4.340 -0.010 0.000 0.232 1590 R C 1.961 178.301 176.300 0.066 0.000 1.117 1590 R CA 1.657 57.799 56.100 0.071 0.000 0.981 1590 R CB -0.325 30.049 30.300 0.123 0.000 0.870 1590 R HN 0.321 nan 8.270 nan 0.000 0.451 1591 R N 0.122 120.648 120.500 0.043 0.000 2.189 1591 R HA 0.032 4.366 4.340 -0.010 0.000 0.218 1591 R C -0.056 176.301 176.300 0.095 0.000 1.074 1591 R CA 0.644 56.769 56.100 0.042 0.000 0.991 1591 R CB -0.174 30.133 30.300 0.012 0.000 0.883 1591 R HN 0.240 nan 8.270 nan 0.000 0.457 1592 F N 1.503 121.454 119.950 0.002 0.000 2.420 1592 F HA 0.307 4.828 4.527 -0.011 0.000 0.352 1592 F C -0.654 175.204 175.800 0.097 0.000 1.108 1592 F CA -0.769 57.292 58.000 0.101 0.000 1.162 1592 F CB 0.740 39.902 39.000 0.270 0.000 1.118 1592 F HN -0.305 nan 8.300 nan 0.000 0.510 1593 K N 5.273 125.257 120.400 -0.694 0.000 2.404 1593 K HA 0.120 4.434 4.320 -0.010 0.000 0.257 1593 K C -0.170 175.935 176.600 -0.826 0.000 1.026 1593 K CA -0.482 55.468 56.287 -0.563 0.000 0.951 1593 K CB 1.130 33.470 32.500 -0.268 0.000 1.203 1593 K HN 0.761 nan 8.250 nan 0.000 0.446 1594 T N 0.539 114.692 114.554 -0.669 0.000 2.792 1594 T HA 0.213 4.557 4.350 -0.010 0.000 0.286 1594 T C 1.215 175.825 174.700 -0.151 0.000 0.970 1594 T CA 1.730 63.653 62.100 -0.296 0.000 1.187 1594 T CB -0.156 68.798 68.868 0.143 0.000 0.915 1594 T HN 0.858 nan 8.240 nan 0.000 0.529 1595 G N 4.128 112.856 108.800 -0.120 0.000 2.339 1595 G HA2 -0.229 3.725 3.960 -0.010 0.000 0.209 1595 G HA3 -0.229 3.725 3.960 -0.010 0.000 0.209 1595 G C 0.864 175.719 174.900 -0.076 0.000 1.015 1595 G CA 0.502 45.567 45.100 -0.059 0.000 0.635 1595 G HN 0.668 nan 8.290 nan 0.000 0.499 1596 Q N -0.168 119.554 119.800 -0.130 0.000 2.297 1596 Q HA 0.418 4.752 4.340 -0.010 0.000 0.203 1596 Q C 0.868 176.820 176.000 -0.080 0.000 0.931 1596 Q CA 0.681 56.426 55.803 -0.098 0.000 0.885 1596 Q CB 0.777 29.450 28.738 -0.110 0.000 0.991 1596 Q HN 0.606 nan 8.270 nan 0.000 0.498 1597 I N 1.636 122.135 120.570 -0.118 0.000 2.378 1597 I HA 0.138 4.302 4.170 -0.010 0.000 0.291 1597 I C -0.237 175.918 176.117 0.063 0.000 0.992 1597 I CA -0.707 60.590 61.300 -0.005 0.000 1.154 1597 I CB 1.450 39.484 38.000 0.057 0.000 1.315 1597 I HN 0.122 nan 8.210 nan 0.000 0.448 1598 N N 4.231 122.970 118.700 0.066 0.000 2.440 1598 N HA -0.005 4.729 4.740 -0.010 0.000 0.265 1598 N C 1.189 176.728 175.510 0.048 0.000 1.239 1598 N CA 0.201 53.275 53.050 0.041 0.000 0.909 1598 N CB 1.187 39.704 38.487 0.051 0.000 1.066 1598 N HN 0.902 nan 8.380 nan 0.000 0.474 1599 G N 3.456 112.171 108.800 -0.142 0.000 2.421 1599 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.216 1599 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.216 1599 G C 0.979 175.900 174.900 0.036 0.000 1.171 1599 G CA 0.683 45.547 45.100 -0.393 0.000 0.775 1599 G HN 0.651 nan 8.290 nan 0.000 0.543 1600 D N 0.377 120.788 120.400 0.017 0.000 2.149 1600 D HA -0.063 4.571 4.640 -0.010 0.000 0.198 1600 D C 2.586 178.951 176.300 0.108 0.000 0.990 1600 D CA 0.427 54.442 54.000 0.025 0.000 0.839 1600 D CB -0.228 40.560 40.800 -0.020 0.000 0.948 1600 D HN 0.301 nan 8.370 nan 0.000 0.460 1601 L N -0.071 121.254 121.223 0.171 0.000 2.093 1601 L HA -0.128 4.206 4.340 -0.010 0.000 0.208 1601 L C 2.305 179.421 176.870 0.410 0.000 1.085 1601 L CA 0.345 55.394 54.840 0.348 0.000 0.755 1601 L CB -0.248 41.996 42.059 0.308 0.000 0.904 1601 L HN 0.092 nan 8.230 nan 0.000 0.435 1602 L N 0.263 121.668 121.223 0.304 0.000 1.994 1602 L HA -0.199 4.135 4.340 -0.010 0.000 0.208 1602 L C 2.338 179.413 176.870 0.341 0.000 1.071 1602 L CA 1.792 56.845 54.840 0.354 0.000 0.745 1602 L CB -0.385 41.930 42.059 0.427 0.000 0.892 1602 L HN 0.080 nan 8.230 nan 0.000 0.431 1603 I N -1.459 119.179 120.570 0.113 0.000 2.264 1603 I HA -0.336 3.828 4.170 -0.010 0.000 0.248 1603 I C 2.403 178.546 176.117 0.043 0.000 1.111 1603 I CA 1.533 62.696 61.300 -0.228 0.000 1.382 1603 I CB -0.586 36.997 38.000 -0.696 0.000 1.060 1603 I HN 0.370 nan 8.210 nan 0.000 0.418 1604 Y N 1.257 121.585 120.300 0.047 0.000 2.200 1604 Y HA -0.307 4.238 4.550 -0.009 0.000 0.290 1604 Y C 2.693 178.801 175.900 0.347 0.000 1.137 1604 Y CA 1.976 60.149 58.100 0.122 0.000 1.163 1604 Y CB -0.772 37.740 38.460 0.086 0.000 0.988 1604 Y HN 0.243 nan 8.280 nan 0.000 0.518 1605 H N -0.630 118.662 119.070 0.371 0.000 2.253 1605 H HA -0.177 4.373 4.556 -0.010 0.000 0.296 1605 H C 2.229 177.654 175.328 0.162 0.000 1.074 1605 H CA 3.128 59.303 56.048 0.211 0.000 1.263 1605 H CB -0.690 29.105 29.762 0.055 0.000 1.363 1605 H HN 0.100 nan 8.280 nan 0.000 0.489 1606 V N 0.702 120.746 119.914 0.216 0.000 2.317 1606 V HA -0.360 3.754 4.120 -0.010 0.000 0.251 1606 V C 3.278 179.393 176.094 0.036 0.000 1.065 1606 V CA 2.127 64.414 62.300 -0.022 0.000 1.049 1606 V CB -1.607 30.150 31.823 -0.110 0.000 0.651 1606 V HN 0.636 nan 8.190 nan 0.000 0.450 1607 L N -1.033 120.299 121.223 0.182 0.000 2.079 1607 L HA -0.086 4.248 4.340 -0.010 0.000 0.210 1607 L C 2.403 179.324 176.870 0.085 0.000 1.081 1607 L CA 2.590 57.597 54.840 0.278 0.000 0.752 1607 L CB -1.299 40.879 42.059 0.198 0.000 0.896 1607 L HN 0.377 nan 8.230 nan 0.000 0.433 1608 L N -0.659 120.529 121.223 -0.058 0.000 2.044 1608 L HA -0.138 4.196 4.340 -0.010 0.000 0.205 1608 L C 2.805 179.640 176.870 -0.058 0.000 1.075 1608 L CA 1.729 56.509 54.840 -0.101 0.000 0.747 1608 L CB -0.806 41.135 42.059 -0.197 0.000 0.903 1608 L HN 0.583 nan 8.230 nan 0.000 0.435 1609 T N -0.883 113.641 114.554 -0.050 0.000 3.163 1609 T HA -0.015 4.329 4.350 -0.010 0.000 0.260 1609 T C 1.546 176.354 174.700 0.180 0.000 1.156 1609 T CA 0.735 62.894 62.100 0.098 0.000 1.072 1609 T CB 0.036 68.982 68.868 0.130 0.000 0.937 1609 T HN 0.198 nan 8.240 nan 0.000 0.528 1610 L N -0.773 120.425 121.223 -0.041 0.000 2.577 1610 L HA 0.302 4.636 4.340 -0.010 0.000 0.225 1610 L C 3.183 179.668 176.870 -0.642 0.000 1.053 1610 L CA 0.609 55.246 54.840 -0.338 0.000 0.866 1610 L CB -0.518 41.308 42.059 -0.388 0.000 1.132 1610 L HN 0.240 nan 8.230 nan 0.000 0.486 1611 K N 1.242 121.229 120.400 -0.689 0.000 2.077 1611 K HA -0.208 4.106 4.320 -0.010 0.000 0.213 1611 K C -0.302 175.850 176.600 -0.748 0.000 1.051 1611 K CA 2.273 57.917 56.287 -1.073 0.000 0.929 1611 K CB -2.587 29.749 32.500 -0.274 0.000 0.715 1611 K HN 0.295 nan 8.250 nan 0.000 0.451 1612 P HA -0.037 nan 4.420 nan 0.000 0.231 1612 P C 0.240 177.179 177.300 -0.601 0.000 1.158 1612 P CA 0.849 63.670 63.100 -0.466 0.000 0.763 1612 P CB -0.007 31.360 31.700 -0.555 0.000 0.805 1613 Y N -3.205 116.969 120.300 -0.211 0.000 2.652 1613 Y HA 0.108 4.653 4.550 -0.009 0.000 0.275 1613 Y C 2.133 178.028 175.900 -0.008 0.000 1.133 1613 Y CA -0.462 57.603 58.100 -0.057 0.000 1.246 1613 Y CB -0.918 37.590 38.460 0.081 0.000 1.334 1613 Y HN -0.074 nan 8.280 nan 0.000 0.493 1614 Y N -1.002 119.281 120.300 -0.027 0.000 2.736 1614 Y HA 0.072 4.616 4.550 -0.010 0.000 0.298 1614 Y C 1.941 178.076 175.900 0.391 0.000 1.156 1614 Y CA 0.113 58.223 58.100 0.018 0.000 1.384 1614 Y CB -0.573 37.775 38.460 -0.186 0.000 0.976 1614 Y HN 0.062 nan 8.280 nan 0.000 0.556 1615 A N 0.733 123.987 122.820 0.723 0.000 2.066 1615 A HA 0.046 4.360 4.320 -0.010 0.000 0.218 1615 A C 1.003 178.771 177.584 0.307 0.000 1.157 1615 A CA 0.525 52.841 52.037 0.465 0.000 0.670 1615 A CB -0.099 19.034 19.000 0.221 0.000 0.804 1615 A HN 0.446 nan 8.150 nan 0.000 0.453 1616 K N -0.644 119.959 120.400 0.338 0.000 2.306 1616 K HA 0.472 4.786 4.320 -0.010 0.000 0.236 1616 K C -3.000 173.835 176.600 0.392 0.000 1.013 1616 K CA -2.547 53.913 56.287 0.287 0.000 0.857 1616 K CB 0.961 33.598 32.500 0.228 0.000 1.214 1616 K HN -0.159 nan 8.250 nan 0.000 0.449 1617 P HA -0.040 nan 4.420 nan 0.000 0.266 1617 P C -1.449 176.066 177.300 0.357 0.000 1.195 1617 P CA 0.415 63.655 63.100 0.233 0.000 0.768 1617 P CB 0.102 31.881 31.700 0.133 0.000 0.838 1618 Y N -1.609 118.779 120.300 0.146 0.000 2.656 1618 Y HA 0.664 5.208 4.550 -0.011 0.000 0.334 1618 Y C -1.064 174.910 175.900 0.123 0.000 1.179 1618 Y CA -1.262 56.948 58.100 0.183 0.000 1.050 1618 Y CB 1.234 39.894 38.460 0.333 0.000 1.308 1618 Y HN 0.282 nan 8.280 nan 0.000 0.456 1619 E N 2.094 122.430 120.200 0.226 0.000 2.277 1619 E HA 0.625 4.969 4.350 -0.010 0.000 0.266 1619 E C -1.386 175.307 176.600 0.155 0.000 0.901 1619 E CA -1.124 55.311 56.400 0.058 0.000 0.782 1619 E CB 2.721 32.488 29.700 0.112 0.000 1.228 1619 E HN 0.461 nan 8.360 nan 0.000 0.424 1620 I N 1.997 122.565 120.570 -0.002 0.000 2.436 1620 I HA 0.287 4.451 4.170 -0.010 0.000 0.289 1620 I C -0.581 175.498 176.117 -0.063 0.000 1.010 1620 I CA -0.893 60.417 61.300 0.017 0.000 1.098 1620 I CB 1.535 39.556 38.000 0.035 0.000 1.266 1620 I HN 0.291 nan 8.210 nan 0.000 0.434 1621 V N 6.664 126.468 119.914 -0.183 0.000 2.311 1621 V HA 0.248 4.362 4.120 -0.010 0.000 0.275 1621 V C 0.057 176.133 176.094 -0.029 0.000 1.022 1621 V CA -0.761 61.452 62.300 -0.146 0.000 0.830 1621 V CB 2.061 33.614 31.823 -0.450 0.000 1.012 1621 V HN 0.522 nan 8.190 nan 0.000 0.452 1622 V N 5.137 125.089 119.914 0.062 0.000 2.348 1622 V HA 0.398 4.512 4.120 -0.010 0.000 0.270 1622 V C -0.090 176.117 176.094 0.187 0.000 1.037 1622 V CA -0.306 62.079 62.300 0.141 0.000 0.872 1622 V CB 1.440 33.304 31.823 0.069 0.000 1.002 1622 V HN 0.898 nan 8.190 nan 0.000 0.464 1623 D N 5.662 126.190 120.400 0.212 0.000 2.393 1623 D HA 0.197 4.831 4.640 -0.010 0.000 0.232 1623 D C 0.691 177.111 176.300 0.200 0.000 1.192 1623 D CA 0.031 54.161 54.000 0.217 0.000 0.882 1623 D CB 0.888 41.783 40.800 0.158 0.000 1.038 1623 D HN 0.629 nan 8.370 nan 0.000 0.499 1624 L N 3.024 124.375 121.223 0.212 0.000 2.653 1624 L HA 0.108 4.442 4.340 -0.010 0.000 0.232 1624 L C 0.742 177.703 176.870 0.153 0.000 1.169 1624 L CA -0.084 54.854 54.840 0.164 0.000 0.951 1624 L CB -0.233 41.918 42.059 0.155 0.000 1.181 1624 L HN 0.244 nan 8.230 nan 0.000 0.460 1625 T N 0.279 114.945 114.554 0.185 0.000 2.871 1625 T HA -0.100 4.244 4.350 -0.010 0.000 0.296 1625 T C 0.933 175.735 174.700 0.170 0.000 0.998 1625 T CA 0.478 62.687 62.100 0.181 0.000 1.162 1625 T CB -0.209 68.784 68.868 0.208 0.000 0.947 1625 T HN 0.404 nan 8.240 nan 0.000 0.536 1626 H N 1.430 120.476 119.070 -0.039 0.000 2.776 1626 H HA -0.176 4.375 4.556 -0.009 0.000 0.300 1626 H C -0.348 174.901 175.328 -0.132 0.000 1.161 1626 H CA 0.894 56.847 56.048 -0.157 0.000 1.147 1626 H CB -1.302 28.340 29.762 -0.201 0.000 1.366 1626 H HN 0.580 nan 8.280 nan 0.000 0.397 1627 T N 0.170 114.655 114.554 -0.115 0.000 2.851 1627 T HA 0.495 4.839 4.350 -0.010 0.000 0.298 1627 T C 1.008 175.472 174.700 -0.392 0.000 0.977 1627 T CA 0.348 62.353 62.100 -0.158 0.000 1.126 1627 T CB 1.677 70.538 68.868 -0.012 0.000 0.916 1627 T HN 0.564 nan 8.240 nan 0.000 0.529 1628 G N 2.970 111.370 108.800 -0.667 0.000 2.975 1628 G HA2 0.525 4.479 3.960 -0.010 0.000 0.291 1628 G HA3 0.525 4.479 3.960 -0.010 0.000 0.291 1628 G C -2.211 171.724 174.900 -1.608 0.000 1.334 1628 G CA -1.264 43.067 45.100 -1.281 0.000 0.843 1628 G HN 0.292 nan 8.290 nan 0.000 0.548 1629 P HA -0.112 nan 4.420 nan 0.000 0.216 1629 P C 1.999 179.162 177.300 -0.228 0.000 1.150 1629 P CA 2.253 65.020 63.100 -0.555 0.000 0.843 1629 P CB 0.119 31.708 31.700 -0.186 0.000 0.787 1630 S N -2.138 113.412 115.700 -0.250 0.000 2.660 1630 S HA 0.038 4.502 4.470 -0.010 0.000 0.223 1630 S C 0.978 175.513 174.600 -0.107 0.000 0.963 1630 S CA 0.432 58.557 58.200 -0.125 0.000 0.932 1630 S CB -1.392 61.741 63.200 -0.112 0.000 0.775 1630 S HN 0.229 nan 8.310 nan 0.000 0.531 1631 N N 0.816 119.446 118.700 -0.116 0.000 2.159 1631 N HA 0.148 4.882 4.740 -0.010 0.000 0.217 1631 N C 0.080 175.708 175.510 0.197 0.000 1.223 1631 N CA -0.569 52.510 53.050 0.047 0.000 0.896 1631 N CB 0.554 39.022 38.487 -0.032 0.000 1.064 1631 N HN 0.473 nan 8.380 nan 0.000 0.518 1632 R N 0.791 121.396 120.500 0.175 0.000 2.738 1632 R HA 0.123 4.457 4.340 -0.010 0.000 0.268 1632 R C -0.944 175.691 176.300 0.559 0.000 1.062 1632 R CA 0.046 56.301 56.100 0.258 0.000 1.158 1632 R CB 0.273 30.882 30.300 0.515 0.000 1.046 1632 R HN -0.061 nan 8.270 nan 0.000 0.493 1633 F N 1.511 121.689 119.950 0.380 0.000 2.391 1633 F HA 0.289 4.810 4.527 -0.010 0.000 0.359 1633 F C 0.792 176.909 175.800 0.529 0.000 1.122 1633 F CA -1.113 57.216 58.000 0.548 0.000 1.120 1633 F CB 1.530 40.743 39.000 0.354 0.000 1.142 1633 F HN 0.349 nan 8.300 nan 0.000 0.483 1634 K N 1.871 122.706 120.400 0.725 0.000 2.414 1634 K HA 0.011 4.325 4.320 -0.010 0.000 0.272 1634 K C 1.165 178.040 176.600 0.459 0.000 0.993 1634 K CA 0.010 56.617 56.287 0.533 0.000 0.964 1634 K CB 0.830 33.580 32.500 0.416 0.000 0.925 1634 K HN 0.671 nan 8.250 nan 0.000 0.487 1635 T N 2.007 116.801 114.554 0.399 0.000 2.620 1635 T HA -0.195 4.149 4.350 -0.010 0.000 0.267 1635 T C 1.040 175.891 174.700 0.252 0.000 1.044 1635 T CA 1.807 64.091 62.100 0.306 0.000 1.161 1635 T CB -0.182 68.868 68.868 0.303 0.000 0.862 1635 T HN 0.580 nan 8.240 nan 0.000 0.438 1636 D N -0.046 120.503 120.400 0.248 0.000 2.219 1636 D HA -0.020 4.614 4.640 -0.010 0.000 0.205 1636 D C 1.653 178.100 176.300 0.245 0.000 0.970 1636 D CA 0.571 54.692 54.000 0.202 0.000 0.851 1636 D CB -0.290 40.612 40.800 0.170 0.000 0.943 1636 D HN 0.359 nan 8.370 nan 0.000 0.488 1637 F N 1.217 121.255 119.950 0.147 0.000 2.219 1637 F HA -0.003 4.518 4.527 -0.011 0.000 0.294 1637 F C 1.966 177.886 175.800 0.199 0.000 1.086 1637 F CA 0.269 58.330 58.000 0.102 0.000 1.330 1637 F CB -0.408 38.668 39.000 0.127 0.000 1.047 1637 F HN -0.150 nan 8.300 nan 0.000 0.495 1638 L N -0.049 121.296 121.223 0.204 0.000 2.012 1638 L HA -0.176 4.158 4.340 -0.010 0.000 0.210 1638 L C 2.579 179.646 176.870 0.328 0.000 1.073 1638 L CA 2.381 57.372 54.840 0.253 0.000 0.748 1638 L CB -1.456 40.783 42.059 0.300 0.000 0.891 1638 L HN 0.252 nan 8.230 nan 0.000 0.431 1639 S N -0.896 114.957 115.700 0.255 0.000 2.399 1639 S HA -0.265 4.199 4.470 -0.010 0.000 0.231 1639 S C 2.175 176.899 174.600 0.206 0.000 1.022 1639 S CA 1.542 59.896 58.200 0.258 0.000 0.983 1639 S CB -0.439 62.834 63.200 0.122 0.000 0.803 1639 S HN 0.554 nan 8.310 nan 0.000 0.480 1640 K N -0.914 119.505 120.400 0.032 0.000 2.280 1640 K HA -0.120 4.194 4.320 -0.010 0.000 0.202 1640 K C 1.425 177.882 176.600 -0.238 0.000 1.047 1640 K CA 1.291 57.495 56.287 -0.139 0.000 0.942 1640 K CB -0.229 32.121 32.500 -0.251 0.000 0.739 1640 K HN 0.547 nan 8.250 nan 0.000 0.457 1641 W N -0.384 120.771 121.300 -0.241 0.000 2.519 1641 W HA -0.007 4.647 4.660 -0.010 0.000 0.266 1641 W C 1.212 177.654 176.519 -0.129 0.000 1.253 1641 W CA 0.280 57.456 57.345 -0.281 0.000 1.274 1641 W CB -0.033 29.130 29.460 -0.494 0.000 1.114 1641 W HN -0.010 nan 8.180 nan 0.000 0.596 1642 F N -1.931 118.114 119.950 0.159 0.000 2.797 1642 F HA 0.101 4.622 4.527 -0.009 0.000 0.302 1642 F C 1.782 177.551 175.800 -0.050 0.000 1.130 1642 F CA 0.408 58.403 58.000 -0.008 0.000 1.387 1642 F CB -0.144 38.806 39.000 -0.082 0.000 1.107 1642 F HN -0.222 nan 8.300 nan 0.000 0.577 1643 V N -1.812 118.215 119.914 0.188 0.000 3.431 1643 V HA 0.093 4.207 4.120 -0.010 0.000 0.255 1643 V C 1.485 177.625 176.094 0.077 0.000 1.403 1643 V CA 0.520 62.892 62.300 0.121 0.000 1.101 1643 V CB 0.446 32.301 31.823 0.053 0.000 0.891 1643 V HN -0.004 nan 8.190 nan 0.000 0.446 1644 V N 0.635 120.506 119.914 -0.071 0.000 2.515 1644 V HA 0.037 4.151 4.120 -0.010 0.000 0.250 1644 V C 0.979 176.849 176.094 -0.372 0.000 1.058 1644 V CA 1.433 63.544 62.300 -0.315 0.000 1.064 1644 V CB -0.336 31.112 31.823 -0.626 0.000 0.675 1644 V HN 0.395 nan 8.190 nan 0.000 0.461 1645 F N 0.906 120.818 119.950 -0.063 0.000 2.371 1645 F HA 0.517 5.038 4.527 -0.010 0.000 0.329 1645 F C -1.772 173.811 175.800 -0.362 0.000 1.107 1645 F CA -2.846 54.924 58.000 -0.383 0.000 1.137 1645 F CB -0.291 38.186 39.000 -0.871 0.000 1.214 1645 F HN -0.040 nan 8.300 nan 0.000 0.536 1646 P HA 0.102 nan 4.420 nan 0.000 0.269 1646 P C 0.699 177.752 177.300 -0.411 0.000 1.215 1646 P CA 0.176 63.018 63.100 -0.430 0.000 0.780 1646 P CB 0.711 31.873 31.700 -0.895 0.000 0.898 1647 G N 2.192 110.947 108.800 -0.076 0.000 2.491 1647 G HA2 -0.306 3.648 3.960 -0.010 0.000 0.218 1647 G HA3 -0.306 3.648 3.960 -0.010 0.000 0.218 1647 G C 1.171 176.087 174.900 0.027 0.000 1.180 1647 G CA 0.983 46.150 45.100 0.111 0.000 0.774 1647 G HN 0.634 nan 8.290 nan 0.000 0.562 1648 F N 1.444 121.406 119.950 0.020 0.000 2.202 1648 F HA 0.205 4.726 4.527 -0.010 0.000 0.301 1648 F C 2.669 178.445 175.800 -0.039 0.000 1.082 1648 F CA 0.765 58.768 58.000 0.004 0.000 1.313 1648 F CB -0.819 38.181 39.000 0.001 0.000 1.024 1648 F HN 0.223 nan 8.300 nan 0.000 0.495 1649 A N 0.282 122.497 122.820 -1.009 0.000 1.940 1649 A HA -0.145 4.169 4.320 -0.010 0.000 0.219 1649 A C 2.026 179.393 177.584 -0.361 0.000 1.176 1649 A CA 1.689 53.252 52.037 -0.791 0.000 0.631 1649 A CB -1.485 16.681 19.000 -1.390 0.000 0.814 1649 A HN 0.609 nan 8.150 nan 0.000 0.446 1650 Y N 0.294 120.475 120.300 -0.199 0.000 2.153 1650 Y HA -0.150 4.394 4.550 -0.010 0.000 0.289 1650 Y C 2.249 178.089 175.900 -0.099 0.000 1.127 1650 Y CA 1.084 59.106 58.100 -0.129 0.000 1.131 1650 Y CB -0.166 38.246 38.460 -0.080 0.000 0.995 1650 Y HN 0.268 nan 8.280 nan 0.000 0.505 1651 D N -0.234 120.237 120.400 0.118 0.000 2.218 1651 D HA -0.153 4.481 4.640 -0.010 0.000 0.204 1651 D C 1.228 177.542 176.300 0.024 0.000 0.976 1651 D CA 0.941 54.984 54.000 0.071 0.000 0.853 1651 D CB -0.420 40.441 40.800 0.102 0.000 0.939 1651 D HN 0.329 nan 8.370 nan 0.000 0.481 1652 N N 0.224 118.948 118.700 0.040 0.000 2.521 1652 N HA -0.031 4.703 4.740 -0.010 0.000 0.188 1652 N C -0.082 175.262 175.510 -0.277 0.000 1.146 1652 N CA 0.055 53.124 53.050 0.032 0.000 0.893 1652 N CB 0.456 39.111 38.487 0.280 0.000 0.975 1652 N HN 0.027 nan 8.380 nan 0.000 0.451 1653 V N 1.462 121.110 119.914 -0.443 0.000 2.377 1653 V HA -0.013 4.101 4.120 -0.010 0.000 0.254 1653 V C 1.684 177.564 176.094 -0.358 0.000 1.060 1653 V CA 0.128 62.025 62.300 -0.673 0.000 1.068 1653 V CB 0.428 31.947 31.823 -0.507 0.000 1.113 1653 V HN 0.187 nan 8.190 nan 0.000 0.484 1654 S N 3.933 119.454 115.700 -0.298 0.000 2.365 1654 S HA 0.003 4.467 4.470 -0.010 0.000 0.225 1654 S C 0.777 175.257 174.600 -0.200 0.000 1.039 1654 S CA 1.360 59.464 58.200 -0.160 0.000 1.033 1654 S CB 0.086 63.245 63.200 -0.070 0.000 0.887 1654 S HN 1.176 nan 8.310 nan 0.000 0.447 1655 A N -0.393 122.245 122.820 -0.302 0.000 2.577 1655 A HA 0.595 4.909 4.320 -0.010 0.000 0.297 1655 A C -1.425 175.760 177.584 -0.665 0.000 1.060 1655 A CA -0.613 51.136 52.037 -0.480 0.000 0.697 1655 A CB 1.468 20.126 19.000 -0.571 0.000 1.281 1655 A HN 0.229 nan 8.150 nan 0.000 0.402 1656 V N 2.194 121.726 119.914 -0.636 0.000 2.384 1656 V HA 0.408 4.522 4.120 -0.010 0.000 0.287 1656 V C -1.219 174.505 176.094 -0.617 0.000 1.020 1656 V CA -0.280 61.700 62.300 -0.532 0.000 0.850 1656 V CB 0.793 32.421 31.823 -0.325 0.000 0.987 1656 V HN 0.721 nan 8.190 nan 0.000 0.436 1657 Y N 4.879 125.068 120.300 -0.186 0.000 2.385 1657 Y HA 0.545 5.090 4.550 -0.009 0.000 0.341 1657 Y C 0.416 176.251 175.900 -0.109 0.000 0.965 1657 Y CA -0.592 57.409 58.100 -0.165 0.000 1.180 1657 Y CB 0.897 39.286 38.460 -0.120 0.000 1.139 1657 Y HN 0.470 nan 8.280 nan 0.000 0.502 1658 I N 4.490 125.016 120.570 -0.074 0.000 2.352 1658 I HA 0.103 4.267 4.170 -0.010 0.000 0.290 1658 I C -0.780 175.413 176.117 0.127 0.000 1.036 1658 I CA -0.507 60.742 61.300 -0.085 0.000 1.336 1658 I CB 0.460 38.169 38.000 -0.484 0.000 1.407 1658 I HN 0.543 nan 8.210 nan 0.000 0.497 1659 Y N 6.603 126.950 120.300 0.078 0.000 2.335 1659 Y HA 0.290 4.834 4.550 -0.009 0.000 0.338 1659 Y C 0.372 176.352 175.900 0.133 0.000 0.977 1659 Y CA -0.568 57.606 58.100 0.124 0.000 1.114 1659 Y CB 0.881 39.416 38.460 0.126 0.000 1.182 1659 Y HN 0.587 nan 8.280 nan 0.000 0.463 1660 N N 2.743 121.420 118.700 -0.039 0.000 2.708 1660 N HA -0.257 4.477 4.740 -0.010 0.000 0.255 1660 N C -0.825 174.764 175.510 0.132 0.000 1.046 1660 N CA 0.701 53.786 53.050 0.059 0.000 0.715 1660 N CB -1.413 37.176 38.487 0.170 0.000 0.895 1660 N HN 0.563 nan 8.380 nan 0.000 0.545 1661 C N 1.639 121.038 119.300 0.164 0.000 2.632 1661 C HA 0.395 4.849 4.460 -0.010 0.000 0.415 1661 C C 0.993 176.073 174.990 0.149 0.000 1.332 1661 C CA -0.363 58.774 59.018 0.198 0.000 1.874 1661 C CB -0.953 26.977 27.740 0.316 0.000 2.596 1661 C HN 0.690 nan 8.230 nan 0.000 0.590 1662 N N 2.991 121.777 118.700 0.143 0.000 2.741 1662 N HA 0.429 5.163 4.740 -0.010 0.000 0.310 1662 N C 0.491 176.083 175.510 0.137 0.000 1.295 1662 N CA -0.630 52.488 53.050 0.113 0.000 0.893 1662 N CB 0.538 39.065 38.487 0.067 0.000 1.247 1662 N HN 0.434 nan 8.380 nan 0.000 0.596 1663 S N -1.414 114.365 115.700 0.132 0.000 2.368 1663 S HA -0.115 4.349 4.470 -0.010 0.000 0.225 1663 S C 1.179 175.876 174.600 0.162 0.000 1.030 1663 S CA 0.900 59.179 58.200 0.133 0.000 0.999 1663 S CB -0.671 62.611 63.200 0.137 0.000 0.844 1663 S HN 0.652 nan 8.310 nan 0.000 0.459 1664 W N 2.375 123.695 121.300 0.034 0.000 2.354 1664 W HA -0.169 4.485 4.660 -0.009 0.000 0.315 1664 W C 1.993 178.570 176.519 0.097 0.000 1.206 1664 W CA 1.184 58.557 57.345 0.048 0.000 1.290 1664 W CB -0.593 28.870 29.460 0.004 0.000 1.152 1664 W HN -0.009 nan 8.180 nan 0.000 0.489 1665 V N 1.472 121.602 119.914 0.360 0.000 2.392 1665 V HA -0.356 3.758 4.120 -0.010 0.000 0.249 1665 V C 2.539 178.680 176.094 0.079 0.000 1.059 1665 V CA 2.376 64.798 62.300 0.204 0.000 1.051 1665 V CB -1.130 30.850 31.823 0.262 0.000 0.658 1665 V HN 0.287 nan 8.190 nan 0.000 0.455 1666 R N 0.090 120.636 120.500 0.077 0.000 2.091 1666 R HA -0.251 4.083 4.340 -0.010 0.000 0.238 1666 R C 2.318 178.606 176.300 -0.020 0.000 1.136 1666 R CA 2.172 58.298 56.100 0.043 0.000 0.959 1666 R CB -0.203 30.118 30.300 0.035 0.000 0.856 1666 R HN 0.514 nan 8.270 nan 0.000 0.437 1667 E N -0.296 119.845 120.200 -0.099 0.000 2.072 1667 E HA -0.207 4.137 4.350 -0.010 0.000 0.191 1667 E C 1.673 178.158 176.600 -0.193 0.000 0.985 1667 E CA 1.333 57.639 56.400 -0.157 0.000 0.801 1667 E CB -0.482 29.089 29.700 -0.215 0.000 0.750 1667 E HN 0.484 nan 8.360 nan 0.000 0.452 1668 Y N 0.493 120.485 120.300 -0.514 0.000 2.165 1668 Y HA -0.243 4.301 4.550 -0.009 0.000 0.286 1668 Y C 2.253 178.157 175.900 0.005 0.000 1.155 1668 Y CA 2.276 60.153 58.100 -0.372 0.000 1.164 1668 Y CB -0.589 37.428 38.460 -0.738 0.000 0.978 1668 Y HN 0.025 nan 8.280 nan 0.000 0.513 1669 T N 0.615 115.213 114.554 0.074 0.000 2.708 1669 T HA -0.181 4.163 4.350 -0.010 0.000 0.266 1669 T C 1.748 176.433 174.700 -0.026 0.000 1.037 1669 T CA 1.962 64.095 62.100 0.056 0.000 1.146 1669 T CB -0.157 68.774 68.868 0.106 0.000 0.865 1669 T HN 0.348 nan 8.240 nan 0.000 0.435 1670 K N -0.178 120.203 120.400 -0.033 0.000 2.097 1670 K HA -0.079 4.235 4.320 -0.010 0.000 0.205 1670 K C 2.087 178.642 176.600 -0.075 0.000 1.050 1670 K CA 1.127 57.386 56.287 -0.047 0.000 0.938 1670 K CB -0.241 32.237 32.500 -0.036 0.000 0.718 1670 K HN 0.385 nan 8.250 nan 0.000 0.442 1671 Y N 0.968 121.122 120.300 -0.244 0.000 2.263 1671 Y HA -0.126 4.418 4.550 -0.010 0.000 0.292 1671 Y C 0.910 176.524 175.900 -0.478 0.000 1.130 1671 Y CA 1.457 59.344 58.100 -0.355 0.000 1.179 1671 Y CB 0.063 38.265 38.460 -0.429 0.000 0.998 1671 Y HN 0.101 nan 8.280 nan 0.000 0.532 1672 H N -0.265 118.583 119.070 -0.370 0.000 2.550 1672 H HA 0.278 4.828 4.556 -0.010 0.000 0.304 1672 H C 1.763 176.936 175.328 -0.258 0.000 1.086 1672 H CA 0.575 56.385 56.048 -0.398 0.000 1.089 1672 H CB -0.042 29.444 29.762 -0.460 0.000 1.528 1672 H HN 0.456 nan 8.280 nan 0.000 0.539 1673 E N 1.470 121.575 120.200 -0.157 0.000 2.160 1673 E HA -0.209 4.135 4.350 -0.010 0.000 0.195 1673 E C 2.096 178.626 176.600 -0.116 0.000 0.991 1673 E CA 1.143 57.477 56.400 -0.109 0.000 0.810 1673 E CB -0.254 29.381 29.700 -0.108 0.000 0.742 1673 E HN 0.272 nan 8.360 nan 0.000 0.466 1674 R N -0.366 120.048 120.500 -0.143 0.000 2.083 1674 R HA 0.003 4.337 4.340 -0.010 0.000 0.237 1674 R C 2.326 178.533 176.300 -0.154 0.000 1.137 1674 R CA 1.642 57.659 56.100 -0.138 0.000 0.951 1674 R CB -0.548 29.666 30.300 -0.143 0.000 0.851 1674 R HN 0.514 nan 8.270 nan 0.000 0.434 1675 L N 0.400 121.532 121.223 -0.152 0.000 2.509 1675 L HA 0.069 4.403 4.340 -0.010 0.000 0.222 1675 L C 1.403 178.060 176.870 -0.354 0.000 1.123 1675 L CA 0.244 54.932 54.840 -0.253 0.000 0.856 1675 L CB 0.150 42.117 42.059 -0.155 0.000 0.985 1675 L HN 0.075 nan 8.230 nan 0.000 0.456 1676 L N -1.431 119.693 121.223 -0.166 0.000 2.872 1676 L HA 0.102 4.436 4.340 -0.010 0.000 0.245 1676 L C 1.949 178.773 176.870 -0.078 0.000 1.211 1676 L CA -0.073 54.719 54.840 -0.079 0.000 1.013 1676 L CB -0.031 42.048 42.059 0.033 0.000 1.326 1676 L HN 0.028 nan 8.230 nan 0.000 0.525 1677 T N 0.057 114.533 114.554 -0.130 0.000 2.867 1677 T HA -0.092 4.252 4.350 -0.010 0.000 0.268 1677 T C 1.877 176.532 174.700 -0.075 0.000 1.057 1677 T CA 1.698 63.742 62.100 -0.094 0.000 1.136 1677 T CB 0.036 68.840 68.868 -0.107 0.000 0.874 1677 T HN 0.539 nan 8.240 nan 0.000 0.466 1678 G N 0.558 109.298 108.800 -0.099 0.000 2.471 1678 G HA2 -0.017 3.937 3.960 -0.010 0.000 0.219 1678 G HA3 -0.017 3.937 3.960 -0.010 0.000 0.219 1678 G C 1.266 176.161 174.900 -0.009 0.000 1.125 1678 G CA 0.395 45.460 45.100 -0.059 0.000 0.775 1678 G HN 0.448 nan 8.290 nan 0.000 0.548 1679 L N 0.669 121.901 121.223 0.015 0.000 2.307 1679 L HA 0.283 4.617 4.340 -0.010 0.000 0.211 1679 L C 2.091 178.982 176.870 0.035 0.000 1.099 1679 L CA 0.506 55.371 54.840 0.042 0.000 0.816 1679 L CB -0.744 41.363 42.059 0.080 0.000 0.952 1679 L HN 0.212 nan 8.230 nan 0.000 0.455 1680 K N 0.341 120.752 120.400 0.018 0.000 2.430 1680 K HA 0.417 4.731 4.320 -0.010 0.000 0.280 1680 K C 1.391 177.998 176.600 0.013 0.000 1.063 1680 K CA 0.554 56.851 56.287 0.017 0.000 1.071 1680 K CB -1.269 31.227 32.500 -0.006 0.000 0.899 1680 K HN 0.561 nan 8.250 nan 0.000 0.473 1681 G N 0.777 109.592 108.800 0.026 0.000 2.268 1681 G HA2 -0.263 3.691 3.960 -0.010 0.000 0.240 1681 G HA3 -0.263 3.691 3.960 -0.010 0.000 0.240 1681 G C 0.883 175.796 174.900 0.022 0.000 1.010 1681 G CA 0.782 45.893 45.100 0.019 0.000 0.618 1681 G HN 1.860 nan 8.290 nan 0.000 0.516 1682 S N 0.311 116.023 115.700 0.020 0.000 2.593 1682 S HA 0.266 4.730 4.470 -0.010 0.000 0.300 1682 S C 1.383 175.989 174.600 0.010 0.000 1.267 1682 S CA 1.246 59.450 58.200 0.007 0.000 1.065 1682 S CB 0.984 64.183 63.200 -0.002 0.000 0.807 1682 S HN 0.526 nan 8.310 nan 0.000 0.499 1683 K N 3.960 124.358 120.400 -0.004 0.000 2.379 1683 K HA 0.232 4.546 4.320 -0.010 0.000 0.194 1683 K C 1.833 178.409 176.600 -0.041 0.000 1.031 1683 K CA 0.755 57.041 56.287 -0.002 0.000 1.037 1683 K CB -0.014 32.490 32.500 0.006 0.000 0.824 1683 K HN 0.703 nan 8.250 nan 0.000 0.516 1684 R N -0.170 120.286 120.500 -0.072 0.000 2.237 1684 R HA 0.070 4.404 4.340 -0.010 0.000 0.219 1684 R C 0.013 176.188 176.300 -0.209 0.000 1.080 1684 R CA 0.330 56.346 56.100 -0.141 0.000 0.995 1684 R CB -0.055 30.164 30.300 -0.135 0.000 0.875 1684 R HN 0.016 nan 8.270 nan 0.000 0.462 1685 L N 2.313 123.447 121.223 -0.148 0.000 2.342 1685 L HA 0.174 4.508 4.340 -0.010 0.000 0.285 1685 L C -0.511 176.256 176.870 -0.171 0.000 1.095 1685 L CA 0.057 54.774 54.840 -0.204 0.000 0.843 1685 L CB 1.217 43.206 42.059 -0.117 0.000 1.201 1685 L HN -0.087 nan 8.230 nan 0.000 0.445 1686 V N 5.040 124.789 119.914 -0.275 0.000 2.313 1686 V HA 0.318 4.432 4.120 -0.010 0.000 0.278 1686 V C 0.109 176.156 176.094 -0.079 0.000 1.017 1686 V CA -0.608 61.630 62.300 -0.104 0.000 0.823 1686 V CB 1.122 32.862 31.823 -0.138 0.000 1.010 1686 V HN 0.335 nan 8.190 nan 0.000 0.443 1687 F N 4.698 124.679 119.950 0.052 0.000 2.399 1687 F HA 0.437 4.958 4.527 -0.010 0.000 0.342 1687 F C 0.548 176.415 175.800 0.112 0.000 1.106 1687 F CA -0.586 57.459 58.000 0.074 0.000 1.196 1687 F CB 0.854 39.881 39.000 0.045 0.000 1.163 1687 F HN 0.234 nan 8.300 nan 0.000 0.547 1688 I N 3.519 124.244 120.570 0.257 0.000 2.307 1688 I HA 0.109 4.273 4.170 -0.010 0.000 0.287 1688 I C 0.629 176.828 176.117 0.137 0.000 1.054 1688 I CA -0.511 60.894 61.300 0.176 0.000 1.218 1688 I CB 0.443 38.502 38.000 0.099 0.000 1.398 1688 I HN 0.586 nan 8.210 nan 0.000 0.475 1689 D N 4.832 125.353 120.400 0.200 0.000 2.127 1689 D HA -0.135 4.499 4.640 -0.010 0.000 0.190 1689 D C 0.758 177.109 176.300 0.085 0.000 1.000 1689 D CA 1.644 55.791 54.000 0.245 0.000 0.839 1689 D CB 0.218 41.180 40.800 0.269 0.000 0.955 1689 D HN 0.685 nan 8.370 nan 0.000 0.446 1690 C N -3.825 115.495 119.300 0.034 0.000 3.090 1690 C HA 0.481 4.936 4.460 -0.010 0.000 0.305 1690 C C -1.823 173.170 174.990 0.005 0.000 1.292 1690 C CA -1.863 57.143 59.018 -0.020 0.000 1.482 1690 C CB 1.492 29.222 27.740 -0.016 0.000 1.897 1690 C HN -0.020 nan 8.230 nan 0.000 0.469 1691 P HA -0.066 nan 4.420 nan 0.000 0.218 1691 P C 1.682 179.096 177.300 0.190 0.000 1.154 1691 P CA 2.848 66.057 63.100 0.181 0.000 0.872 1691 P CB -0.111 31.706 31.700 0.194 0.000 0.790 1692 G N -0.761 108.107 108.800 0.114 0.000 2.422 1692 G HA2 -0.258 3.696 3.960 -0.010 0.000 0.218 1692 G HA3 -0.258 3.696 3.960 -0.010 0.000 0.218 1692 G C 1.773 176.726 174.900 0.088 0.000 1.140 1692 G CA 1.335 46.490 45.100 0.093 0.000 0.775 1692 G HN 0.411 nan 8.290 nan 0.000 0.545 1693 K N 0.449 120.905 120.400 0.092 0.000 2.280 1693 K HA 0.147 4.461 4.320 -0.010 0.000 0.202 1693 K C 2.242 178.914 176.600 0.119 0.000 1.047 1693 K CA 1.407 57.750 56.287 0.094 0.000 0.942 1693 K CB -0.634 31.939 32.500 0.121 0.000 0.739 1693 K HN 0.356 nan 8.250 nan 0.000 0.457 1694 L N 0.229 121.548 121.223 0.160 0.000 2.131 1694 L HA 0.114 4.448 4.340 -0.010 0.000 0.210 1694 L C 2.667 179.573 176.870 0.060 0.000 1.092 1694 L CA 1.846 56.782 54.840 0.159 0.000 0.759 1694 L CB -0.619 41.568 42.059 0.214 0.000 0.903 1694 L HN 0.364 nan 8.230 nan 0.000 0.435 1695 A N -1.006 121.845 122.820 0.052 0.000 2.125 1695 A HA -0.194 4.120 4.320 -0.010 0.000 0.219 1695 A C 2.077 179.619 177.584 -0.071 0.000 1.156 1695 A CA 1.496 53.543 52.037 0.016 0.000 0.671 1695 A CB -0.603 18.422 19.000 0.042 0.000 0.794 1695 A HN 0.641 nan 8.150 nan 0.000 0.459 1696 E N -1.183 118.916 120.200 -0.167 0.000 2.338 1696 E HA -0.141 4.204 4.350 -0.010 0.000 0.197 1696 E C 1.093 177.370 176.600 -0.538 0.000 1.007 1696 E CA 1.041 57.217 56.400 -0.374 0.000 0.849 1696 E CB -0.082 29.308 29.700 -0.516 0.000 0.774 1696 E HN 0.829 nan 8.360 nan 0.000 0.506 1697 H N -1.614 117.396 119.070 -0.100 0.000 3.091 1697 H HA 0.297 4.847 4.556 -0.011 0.000 0.249 1697 H C 0.577 175.808 175.328 -0.162 0.000 0.985 1697 H CA 0.204 56.159 56.048 -0.154 0.000 1.177 1697 H CB 1.514 31.012 29.762 -0.441 0.000 1.456 1697 H HN -0.032 nan 8.280 nan 0.000 0.467 1698 I N 3.712 124.245 120.570 -0.062 0.000 2.478 1698 I HA 0.083 4.247 4.170 -0.010 0.000 0.287 1698 I C -0.149 175.965 176.117 -0.006 0.000 1.042 1698 I CA -0.965 60.309 61.300 -0.043 0.000 1.067 1698 I CB 2.546 40.501 38.000 -0.075 0.000 1.233 1698 I HN 0.034 nan 8.210 nan 0.000 0.431 1699 E N 5.353 125.559 120.200 0.010 0.000 2.415 1699 E HA -0.075 4.270 4.350 -0.010 0.000 0.262 1699 E C 0.656 177.292 176.600 0.060 0.000 1.038 1699 E CA -0.046 56.377 56.400 0.038 0.000 0.921 1699 E CB 0.977 30.696 29.700 0.032 0.000 0.950 1699 E HN 0.672 nan 8.360 nan 0.000 0.438 1700 H N 2.364 121.433 119.070 -0.003 0.000 2.353 1700 H HA -0.161 4.386 4.556 -0.014 0.000 0.298 1700 H C 0.756 176.083 175.328 -0.002 0.000 1.103 1700 H CA 2.396 58.445 56.048 0.001 0.000 1.293 1700 H CB 0.473 30.236 29.762 0.002 0.000 1.372 1700 H HN 0.514 nan 8.280 nan 0.000 0.501 1701 E N 0.130 120.351 120.200 0.036 0.000 2.338 1701 E HA -0.120 4.224 4.350 -0.010 0.000 0.197 1701 E C 2.187 178.753 176.600 -0.056 0.000 1.007 1701 E CA 0.596 56.985 56.400 -0.018 0.000 0.849 1701 E CB 0.053 29.767 29.700 0.025 0.000 0.774 1701 E HN 0.489 nan 8.360 nan 0.000 0.506 1702 Q N 0.251 120.025 119.800 -0.044 0.000 2.349 1702 Q HA 0.087 4.421 4.340 -0.010 0.000 0.209 1702 Q C 0.241 176.223 176.000 -0.029 0.000 0.920 1702 Q CA 0.297 56.082 55.803 -0.031 0.000 0.901 1702 Q CB 0.167 28.900 28.738 -0.008 0.000 1.021 1702 Q HN 0.445 nan 8.270 nan 0.000 0.519 1703 Q N 1.461 121.226 119.800 -0.059 0.000 2.283 1703 Q HA -0.044 4.290 4.340 -0.010 0.000 0.301 1703 Q C -0.024 175.914 176.000 -0.103 0.000 1.063 1703 Q CA 0.729 56.510 55.803 -0.036 0.000 0.952 1703 Q CB 0.411 29.083 28.738 -0.110 0.000 1.166 1703 Q HN -0.217 nan 8.270 nan 0.000 0.381 1704 K N 3.285 123.619 120.400 -0.110 0.000 3.239 1704 K HA 0.275 4.589 4.320 -0.010 0.000 0.204 1704 K C -0.483 175.742 176.600 -0.624 0.000 1.126 1704 K CA -0.199 55.874 56.287 -0.357 0.000 0.948 1704 K CB 0.364 32.672 32.500 -0.320 0.000 0.818 1704 K HN 0.555 nan 8.250 nan 0.000 0.480 1705 L N 1.950 122.952 121.223 -0.369 0.000 2.467 1705 L HA 0.118 4.452 4.340 -0.010 0.000 0.270 1705 L C -1.790 174.952 176.870 -0.213 0.000 1.205 1705 L CA -1.487 53.181 54.840 -0.287 0.000 0.828 1705 L CB -0.050 41.853 42.059 -0.260 0.000 1.101 1705 L HN -0.042 nan 8.230 nan 0.000 0.479 1706 P HA -0.051 nan 4.420 nan 0.000 0.264 1706 P C 0.038 177.283 177.300 -0.091 0.000 1.183 1706 P CA 0.121 63.165 63.100 -0.094 0.000 0.763 1706 P CB 0.781 32.465 31.700 -0.027 0.000 0.807 1707 A N 4.335 127.096 122.820 -0.100 0.000 1.948 1707 A HA -0.216 4.098 4.320 -0.010 0.000 0.220 1707 A C 2.139 179.693 177.584 -0.050 0.000 1.177 1707 A CA 2.172 54.162 52.037 -0.078 0.000 0.636 1707 A CB -1.508 17.442 19.000 -0.082 0.000 0.815 1707 A HN 0.563 nan 8.150 nan 0.000 0.449 1708 A N -0.988 121.804 122.820 -0.048 0.000 1.978 1708 A HA -0.097 4.217 4.320 -0.010 0.000 0.220 1708 A C 2.283 179.869 177.584 0.003 0.000 1.170 1708 A CA 2.318 54.335 52.037 -0.034 0.000 0.636 1708 A CB -1.165 17.810 19.000 -0.043 0.000 0.810 1708 A HN 0.470 nan 8.150 nan 0.000 0.448 1709 T N 0.535 115.095 114.554 0.011 0.000 2.737 1709 T HA -0.046 4.298 4.350 -0.010 0.000 0.265 1709 T C 1.772 176.507 174.700 0.058 0.000 1.038 1709 T CA 1.387 63.518 62.100 0.052 0.000 1.144 1709 T CB -0.375 68.503 68.868 0.017 0.000 0.866 1709 T HN 0.390 nan 8.240 nan 0.000 0.434 1710 L N 0.940 122.172 121.223 0.016 0.000 2.191 1710 L HA -0.012 4.322 4.340 -0.010 0.000 0.212 1710 L C 3.015 179.909 176.870 0.040 0.000 1.103 1710 L CA 0.877 55.736 54.840 0.031 0.000 0.769 1710 L CB -0.741 41.316 42.059 -0.003 0.000 0.908 1710 L HN 0.248 nan 8.230 nan 0.000 0.438 1711 A N 0.253 123.087 122.820 0.023 0.000 2.019 1711 A HA -0.105 4.209 4.320 -0.010 0.000 0.219 1711 A C 2.140 179.746 177.584 0.037 0.000 1.164 1711 A CA 1.154 53.202 52.037 0.018 0.000 0.644 1711 A CB -0.525 18.473 19.000 -0.004 0.000 0.805 1711 A HN 0.417 nan 8.150 nan 0.000 0.449 1712 L N -0.795 120.464 121.223 0.059 0.000 2.610 1712 L HA -0.019 4.315 4.340 -0.010 0.000 0.232 1712 L C 1.823 178.737 176.870 0.074 0.000 1.149 1712 L CA 0.534 55.419 54.840 0.075 0.000 0.872 1712 L CB -0.224 41.898 42.059 0.105 0.000 0.992 1712 L HN 0.447 nan 8.230 nan 0.000 0.447 1713 E N 0.101 120.346 120.200 0.074 0.000 2.452 1713 E HA 0.004 4.348 4.350 -0.010 0.000 0.197 1713 E C 0.270 176.901 176.600 0.051 0.000 1.022 1713 E CA 0.010 56.455 56.400 0.075 0.000 0.890 1713 E CB 0.442 30.202 29.700 0.100 0.000 0.918 1713 E HN 0.560 nan 8.360 nan 0.000 0.496 1714 E N 0.937 121.162 120.200 0.042 0.000 2.222 1714 E HA 0.169 4.513 4.350 -0.010 0.000 0.267 1714 E C -0.698 175.916 176.600 0.023 0.000 0.963 1714 E CA -0.763 55.655 56.400 0.029 0.000 0.837 1714 E CB 0.863 30.580 29.700 0.027 0.000 1.183 1714 E HN -0.205 nan 8.360 nan 0.000 0.403 1715 D N 0.979 121.387 120.400 0.014 0.000 2.737 1715 D HA -0.164 4.470 4.640 -0.010 0.000 0.238 1715 D C -0.866 175.440 176.300 0.010 0.000 1.157 1715 D CA 0.829 54.835 54.000 0.010 0.000 0.694 1715 D CB -1.116 39.693 40.800 0.016 0.000 1.021 1715 D HN 0.408 nan 8.370 nan 0.000 0.420 1716 L N 0.066 121.288 121.223 -0.001 0.000 2.296 1716 L HA 0.319 4.653 4.340 -0.010 0.000 0.286 1716 L C 0.887 177.728 176.870 -0.048 0.000 1.023 1716 L CA -0.781 54.053 54.840 -0.009 0.000 0.812 1716 L CB 1.815 43.871 42.059 -0.005 0.000 1.223 1716 L HN -0.118 nan 8.230 nan 0.000 0.421 1717 K N 3.304 123.671 120.400 -0.054 0.000 2.284 1717 K HA 0.446 4.760 4.320 -0.010 0.000 0.287 1717 K C -1.064 175.390 176.600 -0.244 0.000 1.081 1717 K CA -0.433 55.762 56.287 -0.153 0.000 0.910 1717 K CB 0.915 33.356 32.500 -0.098 0.000 1.088 1717 K HN 0.368 nan 8.250 nan 0.000 0.478 1718 V N 5.613 125.299 119.914 -0.381 0.000 2.483 1718 V HA 0.421 4.535 4.120 -0.010 0.000 0.295 1718 V C -0.722 174.964 176.094 -0.680 0.000 1.035 1718 V CA -0.720 61.334 62.300 -0.410 0.000 0.896 1718 V CB 1.039 32.639 31.823 -0.372 0.000 0.986 1718 V HN 0.581 nan 8.190 nan 0.000 0.447 1719 F N 3.395 123.156 119.950 -0.316 0.000 2.430 1719 F HA 0.492 5.013 4.527 -0.010 0.000 0.362 1719 F C 0.630 176.325 175.800 -0.176 0.000 1.103 1719 F CA -0.534 57.308 58.000 -0.263 0.000 1.045 1719 F CB 0.666 39.396 39.000 -0.449 0.000 1.276 1719 F HN 0.497 nan 8.300 nan 0.000 0.444 1720 H N 1.582 120.791 119.070 0.232 0.000 2.546 1720 H HA 0.217 4.766 4.556 -0.010 0.000 0.365 1720 H C 0.464 175.968 175.328 0.294 0.000 1.220 1720 H CA -0.094 56.075 56.048 0.201 0.000 1.386 1720 H CB 0.729 30.553 29.762 0.103 0.000 1.510 1720 H HN 0.643 nan 8.280 nan 0.000 0.591 1721 N N -1.569 117.325 118.700 0.323 0.000 2.741 1721 N HA -0.191 4.543 4.740 -0.010 0.000 0.251 1721 N C -0.369 175.277 175.510 0.227 0.000 1.112 1721 N CA 0.332 53.507 53.050 0.209 0.000 0.750 1721 N CB -0.709 37.853 38.487 0.125 0.000 1.119 1721 N HN 0.684 nan 8.380 nan 0.000 0.561 1722 A N 0.031 123.073 122.820 0.370 0.000 2.346 1722 A HA 0.611 4.925 4.320 -0.010 0.000 0.252 1722 A C 0.046 177.782 177.584 0.255 0.000 1.089 1722 A CA -0.003 52.282 52.037 0.413 0.000 0.797 1722 A CB 0.582 19.810 19.000 0.381 0.000 1.047 1722 A HN 0.250 nan 8.150 nan 0.000 0.494 1723 L N 0.695 122.063 121.223 0.241 0.000 2.406 1723 L HA 0.404 4.738 4.340 -0.010 0.000 0.270 1723 L C -0.060 176.906 176.870 0.161 0.000 0.982 1723 L CA -0.294 54.646 54.840 0.166 0.000 0.843 1723 L CB 1.373 43.488 42.059 0.093 0.000 1.225 1723 L HN 0.718 nan 8.230 nan 0.000 0.412 1724 K N 4.635 125.128 120.400 0.155 0.000 2.349 1724 K HA 0.309 4.623 4.320 -0.010 0.000 0.289 1724 K C -1.007 175.511 176.600 -0.136 0.000 1.064 1724 K CA -0.540 55.727 56.287 -0.034 0.000 0.947 1724 K CB 0.434 32.965 32.500 0.052 0.000 1.007 1724 K HN 0.508 nan 8.250 nan 0.000 0.478 1725 L N 4.332 125.405 121.223 -0.250 0.000 2.278 1725 L HA 0.362 4.696 4.340 -0.010 0.000 0.287 1725 L C 0.190 176.959 176.870 -0.168 0.000 1.072 1725 L CA 0.440 55.176 54.840 -0.173 0.000 0.819 1725 L CB 0.580 42.540 42.059 -0.165 0.000 1.176 1725 L HN 0.850 nan 8.230 nan 0.000 0.435 1726 A N 2.036 124.799 122.820 -0.096 0.000 2.701 1726 A HA 0.344 4.658 4.320 -0.010 0.000 0.290 1726 A C 1.111 178.695 177.584 -0.001 0.000 1.267 1726 A CA -0.295 51.712 52.037 -0.049 0.000 0.709 1726 A CB 0.244 19.226 19.000 -0.031 0.000 1.352 1726 A HN 0.709 nan 8.150 nan 0.000 0.519 1727 H N 0.072 119.113 119.070 -0.047 0.000 2.353 1727 H HA 0.009 4.558 4.556 -0.010 0.000 0.300 1727 H C -0.374 174.937 175.328 -0.028 0.000 1.090 1727 H CA 1.410 57.437 56.048 -0.034 0.000 1.327 1727 H CB 0.135 29.880 29.762 -0.028 0.000 1.383 1727 H HN 0.213 nan 8.280 nan 0.000 0.508 1728 K N 2.557 122.956 120.400 -0.001 0.000 2.293 1728 K HA 0.142 4.456 4.320 -0.010 0.000 0.267 1728 K C -0.976 175.606 176.600 -0.030 0.000 1.010 1728 K CA -0.561 55.699 56.287 -0.044 0.000 0.875 1728 K CB 1.515 34.025 32.500 0.016 0.000 1.106 1728 K HN 0.238 nan 8.250 nan 0.000 0.450 1729 D N 1.876 122.249 120.400 -0.045 0.000 2.350 1729 D HA 0.127 4.761 4.640 -0.010 0.000 0.249 1729 D C -0.244 176.060 176.300 0.007 0.000 1.119 1729 D CA 0.401 54.386 54.000 -0.025 0.000 0.886 1729 D CB 1.003 41.786 40.800 -0.028 0.000 1.195 1729 D HN 0.224 nan 8.370 nan 0.000 0.437 1730 T N 2.220 116.792 114.554 0.029 0.000 2.809 1730 T HA 0.216 4.560 4.350 -0.010 0.000 0.284 1730 T C 0.187 174.945 174.700 0.097 0.000 0.992 1730 T CA -0.847 61.291 62.100 0.063 0.000 0.957 1730 T CB 1.211 70.124 68.868 0.075 0.000 0.942 1730 T HN 0.042 nan 8.240 nan 0.000 0.439 1731 K N 2.769 123.229 120.400 0.100 0.000 2.419 1731 K HA 0.353 4.667 4.320 -0.010 0.000 0.282 1731 K C 0.180 176.869 176.600 0.149 0.000 1.056 1731 K CA -0.268 56.092 56.287 0.121 0.000 1.035 1731 K CB 0.071 32.636 32.500 0.109 0.000 0.921 1731 K HN 0.468 nan 8.250 nan 0.000 0.472 1732 V N -0.555 119.463 119.914 0.172 0.000 3.078 1732 V HA 0.643 4.757 4.120 -0.010 0.000 0.311 1732 V C -0.530 175.657 176.094 0.156 0.000 1.138 1732 V CA -1.018 61.386 62.300 0.173 0.000 1.007 1732 V CB 2.137 34.093 31.823 0.221 0.000 1.045 1732 V HN 0.674 nan 8.190 nan 0.000 0.432 1733 S N 2.792 118.554 115.700 0.103 0.000 2.454 1733 S HA 0.777 5.241 4.470 -0.010 0.000 0.306 1733 S C -0.591 174.008 174.600 -0.001 0.000 1.100 1733 S CA -0.663 57.563 58.200 0.043 0.000 1.087 1733 S CB 1.025 64.217 63.200 -0.013 0.000 1.019 1733 S HN 0.807 nan 8.310 nan 0.000 0.480 1734 I N 2.997 123.558 120.570 -0.016 0.000 2.312 1734 I HA 0.353 4.517 4.170 -0.010 0.000 0.290 1734 I C -0.146 175.997 176.117 0.043 0.000 1.008 1734 I CA -0.553 60.724 61.300 -0.038 0.000 1.226 1734 I CB 1.171 39.080 38.000 -0.152 0.000 1.371 1734 I HN 0.561 nan 8.210 nan 0.000 0.468 1735 K N 5.912 126.322 120.400 0.016 0.000 2.307 1735 K HA 0.577 4.891 4.320 -0.010 0.000 0.263 1735 K C -1.035 175.597 176.600 0.053 0.000 0.973 1735 K CA -0.702 55.598 56.287 0.021 0.000 0.846 1735 K CB 2.654 35.145 32.500 -0.014 0.000 1.100 1735 K HN 0.280 nan 8.250 nan 0.000 0.438 1736 V N 2.777 122.739 119.914 0.080 0.000 2.328 1736 V HA 0.356 4.470 4.120 -0.010 0.000 0.278 1736 V C 0.552 176.685 176.094 0.065 0.000 1.021 1736 V CA -0.712 61.637 62.300 0.081 0.000 0.838 1736 V CB 1.148 33.039 31.823 0.114 0.000 0.999 1736 V HN 0.941 nan 8.190 nan 0.000 0.447 1737 G N 2.608 111.446 108.800 0.063 0.000 2.511 1737 G HA2 0.415 4.369 3.960 -0.010 0.000 0.316 1737 G HA3 0.415 4.369 3.960 -0.010 0.000 0.316 1737 G C 1.065 176.003 174.900 0.064 0.000 1.210 1737 G CA 0.231 45.366 45.100 0.058 0.000 0.969 1737 G HN 0.783 nan 8.290 nan 0.000 0.492 1738 S N -1.693 114.041 115.700 0.057 0.000 2.442 1738 S HA -0.150 4.314 4.470 -0.010 0.000 0.236 1738 S C 1.772 176.398 174.600 0.044 0.000 1.007 1738 S CA 2.010 60.245 58.200 0.057 0.000 0.965 1738 S CB -0.323 62.905 63.200 0.048 0.000 0.773 1738 S HN 0.959 nan 8.310 nan 0.000 0.504 1739 T N -2.852 111.727 114.554 0.041 0.000 2.975 1739 T HA 0.733 5.077 4.350 -0.010 0.000 0.261 1739 T C 0.195 174.924 174.700 0.049 0.000 0.984 1739 T CA 0.202 62.319 62.100 0.029 0.000 0.911 1739 T CB 0.529 69.391 68.868 -0.011 0.000 1.127 1739 T HN 0.722 nan 8.240 nan 0.000 0.514 1740 A N 0.418 123.288 122.820 0.084 0.000 2.610 1740 A HA 0.719 5.033 4.320 -0.010 0.000 0.291 1740 A C -1.549 176.100 177.584 0.108 0.000 1.086 1740 A CA -0.714 51.404 52.037 0.134 0.000 0.677 1740 A CB 1.499 20.644 19.000 0.242 0.000 1.278 1740 A HN 0.249 nan 8.150 nan 0.000 0.414 1741 V N 1.284 121.276 119.914 0.131 0.000 2.483 1741 V HA 0.496 4.610 4.120 -0.010 0.000 0.295 1741 V C -0.331 175.844 176.094 0.135 0.000 1.035 1741 V CA -0.326 62.050 62.300 0.126 0.000 0.896 1741 V CB 1.414 33.318 31.823 0.134 0.000 0.986 1741 V HN 0.861 nan 8.190 nan 0.000 0.447 1742 Q N 3.068 122.917 119.800 0.081 0.000 2.331 1742 Q HA 0.576 4.910 4.340 -0.010 0.000 0.267 1742 Q C -1.268 174.763 176.000 0.052 0.000 1.006 1742 Q CA -0.664 55.165 55.803 0.043 0.000 0.818 1742 Q CB 2.735 31.489 28.738 0.027 0.000 1.276 1742 Q HN 0.556 nan 8.270 nan 0.000 0.450 1743 V N 3.011 122.974 119.914 0.082 0.000 2.277 1743 V HA 0.220 4.334 4.120 -0.010 0.000 0.269 1743 V C -0.257 175.898 176.094 0.102 0.000 1.036 1743 V CA -0.379 61.988 62.300 0.112 0.000 0.821 1743 V CB 0.985 32.966 31.823 0.262 0.000 1.052 1743 V HN 0.755 nan 8.190 nan 0.000 0.462 1744 T N 3.379 117.975 114.554 0.070 0.000 2.771 1744 T HA 0.275 4.619 4.350 -0.010 0.000 0.291 1744 T C 0.540 175.299 174.700 0.099 0.000 0.954 1744 T CA -0.341 61.799 62.100 0.067 0.000 1.045 1744 T CB 1.011 69.888 68.868 0.015 0.000 0.917 1744 T HN 0.774 nan 8.240 nan 0.000 0.484 1745 S N 2.070 117.860 115.700 0.149 0.000 2.549 1745 S HA 0.338 4.802 4.470 -0.010 0.000 0.283 1745 S C 1.294 176.020 174.600 0.210 0.000 1.320 1745 S CA -0.532 57.787 58.200 0.198 0.000 1.058 1745 S CB 0.883 64.222 63.200 0.232 0.000 0.882 1745 S HN 0.804 nan 8.310 nan 0.000 0.498 1746 A N 2.206 125.136 122.820 0.184 0.000 2.178 1746 A HA 0.199 4.513 4.320 -0.010 0.000 0.211 1746 A C 0.855 178.639 177.584 0.334 0.000 1.157 1746 A CA 0.092 52.216 52.037 0.144 0.000 0.780 1746 A CB -0.355 18.717 19.000 0.120 0.000 0.828 1746 A HN 0.957 nan 8.150 nan 0.000 0.476 1747 E N -0.327 120.088 120.200 0.358 0.000 2.299 1747 E HA 0.609 4.953 4.350 -0.010 0.000 0.265 1747 E C -1.084 175.598 176.600 0.137 0.000 0.911 1747 E CA -1.157 55.417 56.400 0.290 0.000 0.789 1747 E CB 1.071 30.851 29.700 0.135 0.000 1.246 1747 E HN 0.264 nan 8.360 nan 0.000 0.427 1748 R N 0.458 120.873 120.500 -0.142 0.000 2.457 1748 R HA 0.459 4.793 4.340 -0.010 0.000 0.284 1748 R C -0.104 176.080 176.300 -0.193 0.000 1.024 1748 R CA -0.493 55.376 56.100 -0.384 0.000 1.025 1748 R CB 1.314 31.273 30.300 -0.569 0.000 1.063 1748 R HN 0.752 nan 8.270 nan 0.000 0.493 1749 T N -1.337 113.100 114.554 -0.194 0.000 2.888 1749 T HA 0.414 4.758 4.350 -0.010 0.000 0.288 1749 T C -0.455 174.141 174.700 -0.174 0.000 1.063 1749 T CA -1.282 60.738 62.100 -0.133 0.000 1.010 1749 T CB 1.473 70.298 68.868 -0.072 0.000 1.214 1749 T HN 0.120 nan 8.240 nan 0.000 0.533 1750 K N 1.258 121.580 120.400 -0.130 0.000 2.258 1750 K HA 0.588 4.902 4.320 -0.010 0.000 0.284 1750 K C -1.083 175.436 176.600 -0.135 0.000 1.051 1750 K CA -0.489 55.715 56.287 -0.139 0.000 0.923 1750 K CB 1.261 33.706 32.500 -0.091 0.000 1.046 1750 K HN 0.510 nan 8.250 nan 0.000 0.474 1751 V N 5.214 125.010 119.914 -0.197 0.000 2.447 1751 V HA 0.205 4.319 4.120 -0.010 0.000 0.292 1751 V C 0.682 176.759 176.094 -0.028 0.000 1.021 1751 V CA -0.837 61.390 62.300 -0.122 0.000 0.850 1751 V CB 0.963 32.671 31.823 -0.192 0.000 1.005 1751 V HN 0.801 nan 8.190 nan 0.000 0.426 1752 L N 4.766 126.015 121.223 0.042 0.000 3.839 1752 L HA -0.269 4.065 4.340 -0.010 0.000 0.416 1752 L C 1.353 178.250 176.870 0.044 0.000 1.195 1752 L CA 0.888 55.775 54.840 0.077 0.000 0.946 1752 L CB -1.266 40.897 42.059 0.173 0.000 1.891 1752 L HN 1.192 nan 8.230 nan 0.000 0.963 1753 G N -1.227 107.567 108.800 -0.011 0.000 2.141 1753 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.242 1753 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.242 1753 G C 0.051 174.924 174.900 -0.044 0.000 0.982 1753 G CA 0.453 45.539 45.100 -0.023 0.000 0.662 1753 G HN 0.520 nan 8.290 nan 0.000 0.527 1754 Q N 0.076 119.817 119.800 -0.098 0.000 2.375 1754 Q HA 0.592 4.926 4.340 -0.010 0.000 0.271 1754 Q C -0.661 175.167 176.000 -0.286 0.000 1.074 1754 Q CA -0.605 55.103 55.803 -0.159 0.000 0.808 1754 Q CB 2.012 30.679 28.738 -0.118 0.000 1.327 1754 Q HN 0.168 nan 8.270 nan 0.000 0.441 1755 S N 1.757 117.311 115.700 -0.242 0.000 2.448 1755 S HA 0.390 4.854 4.470 -0.010 0.000 0.279 1755 S C -0.035 174.316 174.600 -0.414 0.000 1.195 1755 S CA -0.541 57.483 58.200 -0.293 0.000 1.051 1755 S CB 0.158 63.224 63.200 -0.223 0.000 0.948 1755 S HN 0.443 nan 8.310 nan 0.000 0.493 1756 V N 0.986 120.598 119.914 -0.502 0.000 3.181 1756 V HA 0.760 4.874 4.120 -0.010 0.000 0.308 1756 V C -1.182 174.609 176.094 -0.504 0.000 1.214 1756 V CA -1.345 60.635 62.300 -0.534 0.000 1.053 1756 V CB 1.201 32.635 31.823 -0.649 0.000 1.069 1756 V HN 0.569 nan 8.190 nan 0.000 0.441 1757 F N 0.990 120.905 119.950 -0.058 0.000 2.397 1757 F HA 0.761 5.282 4.527 -0.009 0.000 0.331 1757 F C 0.154 175.955 175.800 0.002 0.000 1.090 1757 F CA -0.685 57.306 58.000 -0.015 0.000 1.065 1757 F CB 1.574 40.579 39.000 0.008 0.000 1.184 1757 F HN 0.321 nan 8.300 nan 0.000 0.499 1758 L N 1.951 123.302 121.223 0.213 0.000 2.334 1758 L HA 0.448 4.782 4.340 -0.010 0.000 0.273 1758 L C -0.680 176.263 176.870 0.122 0.000 1.013 1758 L CA -0.884 54.040 54.840 0.139 0.000 0.816 1758 L CB 1.806 43.929 42.059 0.108 0.000 1.278 1758 L HN 0.538 nan 8.230 nan 0.000 0.431 1759 N N 1.063 119.812 118.700 0.083 0.000 2.746 1759 N HA 0.166 4.900 4.740 -0.010 0.000 0.250 1759 N C -1.302 174.199 175.510 -0.014 0.000 1.146 1759 N CA -0.479 52.596 53.050 0.042 0.000 0.828 1759 N CB 0.651 39.157 38.487 0.031 0.000 1.158 1759 N HN 0.392 nan 8.380 nan 0.000 0.519 1760 D N 2.658 123.032 120.400 -0.043 0.000 2.371 1760 D HA 0.189 4.823 4.640 -0.010 0.000 0.256 1760 D C 0.263 176.282 176.300 -0.467 0.000 1.193 1760 D CA 0.413 54.272 54.000 -0.236 0.000 0.881 1760 D CB 1.137 41.864 40.800 -0.122 0.000 1.143 1760 D HN 0.467 nan 8.370 nan 0.000 0.473 1761 I N 2.782 123.007 120.570 -0.575 0.000 2.378 1761 I HA 0.242 4.406 4.170 -0.010 0.000 0.291 1761 I C -0.771 174.975 176.117 -0.618 0.000 0.992 1761 I CA -0.914 60.123 61.300 -0.438 0.000 1.154 1761 I CB 0.967 38.884 38.000 -0.139 0.000 1.315 1761 I HN 0.181 nan 8.210 nan 0.000 0.448 1762 Y N 5.318 125.600 120.300 -0.030 0.000 2.363 1762 Y HA 0.412 4.956 4.550 -0.010 0.000 0.325 1762 Y C -0.216 175.665 175.900 -0.031 0.000 0.984 1762 Y CA -0.861 57.205 58.100 -0.057 0.000 1.248 1762 Y CB 0.765 39.220 38.460 -0.009 0.000 1.116 1762 Y HN 0.384 nan 8.280 nan 0.000 0.470 1763 Y N 0.555 120.900 120.300 0.074 0.000 2.511 1763 Y HA 0.068 4.613 4.550 -0.008 0.000 0.347 1763 Y C 1.577 177.374 175.900 -0.171 0.000 1.257 1763 Y CA -0.238 57.800 58.100 -0.103 0.000 1.469 1763 Y CB 0.832 39.164 38.460 -0.213 0.000 1.353 1763 Y HN 0.806 nan 8.280 nan 0.000 0.617 1764 A N 0.837 123.602 122.820 -0.091 0.000 2.070 1764 A HA -0.195 4.119 4.320 -0.010 0.000 0.220 1764 A C 2.091 179.228 177.584 -0.744 0.000 1.159 1764 A CA 1.735 53.595 52.037 -0.295 0.000 0.656 1764 A CB -0.913 17.958 19.000 -0.215 0.000 0.800 1764 A HN 0.767 nan 8.150 nan 0.000 0.453 1765 S N -0.900 114.231 115.700 -0.949 0.000 2.562 1765 S HA 0.029 4.493 4.470 -0.010 0.000 0.221 1765 S C 1.189 175.472 174.600 -0.528 0.000 0.975 1765 S CA 0.867 58.277 58.200 -1.316 0.000 0.918 1765 S CB -0.097 62.633 63.200 -0.783 0.000 0.772 1765 S HN 0.675 nan 8.310 nan 0.000 0.531 1766 E N 0.469 120.518 120.200 -0.251 0.000 2.472 1766 E HA 0.294 4.638 4.350 -0.010 0.000 0.196 1766 E C -0.298 176.250 176.600 -0.087 0.000 1.033 1766 E CA -0.073 56.277 56.400 -0.084 0.000 0.886 1766 E CB 0.275 30.003 29.700 0.047 0.000 0.944 1766 E HN 0.597 nan 8.360 nan 0.000 0.492 1767 I N 2.019 122.508 120.570 -0.136 0.000 2.308 1767 I HA 0.051 4.215 4.170 -0.010 0.000 0.293 1767 I C 0.961 177.038 176.117 -0.067 0.000 1.078 1767 I CA 0.205 61.453 61.300 -0.087 0.000 1.292 1767 I CB 0.709 38.667 38.000 -0.071 0.000 1.423 1767 I HN 0.035 nan 8.210 nan 0.000 0.493 1768 E N 3.961 124.140 120.200 -0.036 0.000 2.127 1768 E HA 0.103 4.447 4.350 -0.010 0.000 0.191 1768 E C 0.127 176.733 176.600 0.010 0.000 0.964 1768 E CA 0.556 56.953 56.400 -0.006 0.000 0.832 1768 E CB 0.579 30.279 29.700 -0.000 0.000 0.790 1768 E HN 0.511 nan 8.360 nan 0.000 0.465 1769 E N 0.983 121.188 120.200 0.008 0.000 2.302 1769 E HA 0.253 4.597 4.350 -0.010 0.000 0.263 1769 E C -1.247 175.376 176.600 0.039 0.000 0.897 1769 E CA -0.358 56.055 56.400 0.022 0.000 0.809 1769 E CB 1.667 31.379 29.700 0.019 0.000 1.270 1769 E HN 0.002 nan 8.360 nan 0.000 0.410 1770 I N 1.553 122.149 120.570 0.044 0.000 2.428 1770 I HA 0.363 4.527 4.170 -0.010 0.000 0.296 1770 I C 0.019 176.181 176.117 0.074 0.000 0.985 1770 I CA -0.705 60.638 61.300 0.072 0.000 1.260 1770 I CB 1.517 39.531 38.000 0.022 0.000 1.389 1770 I HN 0.379 nan 8.210 nan 0.000 0.484 1771 C N 6.833 126.208 119.300 0.126 0.000 2.705 1771 C HA 0.530 4.984 4.460 -0.010 0.000 0.369 1771 C C -1.026 174.053 174.990 0.149 0.000 1.069 1771 C CA -0.682 58.397 59.018 0.102 0.000 1.260 1771 C CB 0.551 28.336 27.740 0.074 0.000 1.764 1771 C HN 0.756 nan 8.230 nan 0.000 0.469 1772 L N 6.919 128.204 121.223 0.103 0.000 2.315 1772 L HA 0.425 4.759 4.340 -0.010 0.000 0.283 1772 L C 0.690 177.615 176.870 0.092 0.000 1.089 1772 L CA 0.608 55.519 54.840 0.117 0.000 0.833 1772 L CB 1.268 43.361 42.059 0.057 0.000 1.170 1772 L HN 0.692 nan 8.230 nan 0.000 0.442 1773 V N 3.391 123.368 119.914 0.106 0.000 2.365 1773 V HA 0.068 4.182 4.120 -0.010 0.000 0.232 1773 V C 0.663 176.791 176.094 0.055 0.000 1.065 1773 V CA 0.825 63.163 62.300 0.063 0.000 1.054 1773 V CB -0.295 31.556 31.823 0.046 0.000 0.685 1773 V HN 0.728 nan 8.190 nan 0.000 0.480 1774 D N -0.274 120.164 120.400 0.063 0.000 2.529 1774 D HA 0.162 4.796 4.640 -0.010 0.000 0.273 1774 D C 1.244 177.584 176.300 0.066 0.000 1.197 1774 D CA -0.134 53.899 54.000 0.054 0.000 1.070 1774 D CB 0.395 41.223 40.800 0.047 0.000 1.134 1774 D HN 0.523 nan 8.370 nan 0.000 0.590 1775 E N -0.434 119.800 120.200 0.056 0.000 2.418 1775 E HA -0.163 4.181 4.350 -0.010 0.000 0.197 1775 E C 0.019 176.668 176.600 0.081 0.000 1.026 1775 E CA 0.685 57.120 56.400 0.058 0.000 0.862 1775 E CB -0.364 29.363 29.700 0.044 0.000 0.799 1775 E HN 0.323 nan 8.360 nan 0.000 0.518 1776 N N 0.411 119.166 118.700 0.092 0.000 2.517 1776 N HA 0.098 4.832 4.740 -0.010 0.000 0.285 1776 N C -1.043 174.555 175.510 0.145 0.000 1.528 1776 N CA -0.465 52.658 53.050 0.121 0.000 0.892 1776 N CB 0.841 39.378 38.487 0.084 0.000 1.356 1776 N HN 0.171 nan 8.380 nan 0.000 0.495 1777 Q N 0.337 120.238 119.800 0.169 0.000 2.403 1777 Q HA 0.458 4.792 4.340 -0.010 0.000 0.267 1777 Q C -2.003 174.127 176.000 0.216 0.000 0.991 1777 Q CA -0.888 55.001 55.803 0.143 0.000 0.906 1777 Q CB 1.527 30.296 28.738 0.051 0.000 1.422 1777 Q HN 0.235 nan 8.270 nan 0.000 0.400 1778 F N -1.096 118.891 119.950 0.062 0.000 2.662 1778 F HA 0.783 5.304 4.527 -0.010 0.000 0.312 1778 F C -1.107 174.732 175.800 0.065 0.000 1.113 1778 F CA -0.788 57.242 58.000 0.050 0.000 0.951 1778 F CB 1.875 40.895 39.000 0.032 0.000 1.344 1778 F HN 0.277 nan 8.300 nan 0.000 0.462 1779 T N 3.120 117.777 114.554 0.172 0.000 2.929 1779 T HA 0.573 4.917 4.350 -0.010 0.000 0.284 1779 T C -1.416 173.404 174.700 0.200 0.000 1.014 1779 T CA -0.564 61.568 62.100 0.053 0.000 1.051 1779 T CB 1.203 70.093 68.868 0.036 0.000 1.028 1779 T HN 0.618 nan 8.240 nan 0.000 0.485 1780 L N 3.833 125.109 121.223 0.088 0.000 2.529 1780 L HA 0.339 4.673 4.340 -0.010 0.000 0.258 1780 L C -0.448 176.416 176.870 -0.010 0.000 1.032 1780 L CA -0.328 54.584 54.840 0.120 0.000 0.899 1780 L CB 1.230 43.436 42.059 0.245 0.000 1.174 1780 L HN 0.677 nan 8.230 nan 0.000 0.458 1781 T N 4.902 119.450 114.554 -0.010 0.000 2.749 1781 T HA 0.476 4.820 4.350 -0.010 0.000 0.295 1781 T C 0.359 175.025 174.700 -0.057 0.000 0.936 1781 T CA -0.218 61.860 62.100 -0.036 0.000 1.060 1781 T CB 0.994 69.854 68.868 -0.013 0.000 0.904 1781 T HN 0.209 nan 8.240 nan 0.000 0.500 1782 I N 2.623 123.146 120.570 -0.077 0.000 2.392 1782 I HA 0.428 4.592 4.170 -0.010 0.000 0.295 1782 I C 0.844 176.946 176.117 -0.026 0.000 0.985 1782 I CA -1.424 59.834 61.300 -0.069 0.000 1.221 1782 I CB 0.991 38.934 38.000 -0.096 0.000 1.366 1782 I HN 0.642 nan 8.210 nan 0.000 0.467 1783 A N 5.751 128.562 122.820 -0.015 0.000 2.522 1783 A HA 0.160 4.474 4.320 -0.010 0.000 0.256 1783 A C 0.680 178.266 177.584 0.004 0.000 1.086 1783 A CA 0.150 52.186 52.037 -0.002 0.000 0.763 1783 A CB -0.594 18.406 19.000 0.000 0.000 1.024 1783 A HN 0.854 nan 8.150 nan 0.000 0.502 1784 N N 1.076 119.779 118.700 0.005 0.000 2.783 1784 N HA -0.147 4.587 4.740 -0.010 0.000 0.247 1784 N C 0.155 175.669 175.510 0.007 0.000 1.089 1784 N CA 1.575 54.629 53.050 0.006 0.000 0.690 1784 N CB -1.291 37.198 38.487 0.002 0.000 0.991 1784 N HN 0.884 nan 8.380 nan 0.000 0.552 1785 Q N -1.878 117.927 119.800 0.008 0.000 2.040 1785 Q HA 0.290 4.624 4.340 -0.010 0.000 0.212 1785 Q C 1.324 177.330 176.000 0.009 0.000 0.766 1785 Q CA 0.220 56.033 55.803 0.017 0.000 0.967 1785 Q CB 1.134 29.886 28.738 0.024 0.000 1.202 1785 Q HN 0.424 nan 8.270 nan 0.000 0.446 1786 G N 2.143 110.944 108.800 0.002 0.000 2.602 1786 G HA2 -0.416 3.538 3.960 -0.010 0.000 0.310 1786 G HA3 -0.416 3.538 3.960 -0.010 0.000 0.310 1786 G C 0.323 175.215 174.900 -0.014 0.000 1.183 1786 G CA 0.481 45.579 45.100 -0.003 0.000 0.979 1786 G HN 0.498 nan 8.290 nan 0.000 0.545 1787 T N 2.182 116.726 114.554 -0.017 0.000 2.800 1787 T HA 0.440 4.784 4.350 -0.010 0.000 0.283 1787 T C -1.815 172.856 174.700 -0.049 0.000 0.999 1787 T CA 0.102 62.183 62.100 -0.031 0.000 1.176 1787 T CB 0.727 69.576 68.868 -0.032 0.000 0.973 1787 T HN 0.578 nan 8.240 nan 0.000 0.519 1788 P HA 0.320 nan 4.420 nan 0.000 0.272 1788 P C -0.049 177.169 177.300 -0.136 0.000 1.230 1788 P CA -0.718 62.334 63.100 -0.081 0.000 0.788 1788 P CB 0.455 32.118 31.700 -0.061 0.000 0.949 1789 L N 0.991 122.111 121.223 -0.171 0.000 2.436 1789 L HA 0.380 4.714 4.340 -0.010 0.000 0.265 1789 L C 0.567 177.141 176.870 -0.493 0.000 1.168 1789 L CA 0.242 54.882 54.840 -0.333 0.000 0.815 1789 L CB 0.316 42.227 42.059 -0.247 0.000 1.109 1789 L HN 0.329 nan 8.230 nan 0.000 0.462 1790 T N 1.559 115.630 114.554 -0.804 0.000 2.861 1790 T HA 0.668 5.012 4.350 -0.010 0.000 0.287 1790 T C -0.884 173.172 174.700 -1.074 0.000 1.003 1790 T CA -0.414 61.249 62.100 -0.728 0.000 0.977 1790 T CB 1.019 69.651 68.868 -0.393 0.000 0.996 1790 T HN 0.138 nan 8.240 nan 0.000 0.448 1791 F N 1.517 121.121 119.950 -0.575 0.000 2.578 1791 F HA 0.614 5.136 4.527 -0.009 0.000 0.311 1791 F C 0.025 175.680 175.800 -0.241 0.000 1.094 1791 F CA -1.097 56.643 58.000 -0.433 0.000 0.923 1791 F CB 2.002 40.657 39.000 -0.574 0.000 1.230 1791 F HN 0.201 nan 8.300 nan 0.000 0.450 1792 M N 3.466 123.142 119.600 0.126 0.000 2.404 1792 M HA 0.440 4.914 4.480 -0.010 0.000 0.338 1792 M C -1.154 175.307 176.300 0.267 0.000 1.150 1792 M CA -0.358 55.030 55.300 0.147 0.000 1.016 1792 M CB 1.744 34.388 32.600 0.073 0.000 1.672 1792 M HN 0.660 nan 8.290 nan 0.000 0.448 1793 H N 1.705 120.855 119.070 0.133 0.000 3.093 1793 H HA 0.087 4.637 4.556 -0.009 0.000 0.312 1793 H C -0.711 174.677 175.328 0.101 0.000 1.213 1793 H CA -0.220 55.903 56.048 0.125 0.000 1.366 1793 H CB 1.378 31.223 29.762 0.138 0.000 1.998 1793 H HN 0.810 nan 8.280 nan 0.000 0.522 1794 Q N 1.533 121.285 119.800 -0.081 0.000 2.297 1794 Q HA -0.110 4.224 4.340 -0.010 0.000 0.208 1794 Q C 0.037 176.155 176.000 0.197 0.000 0.981 1794 Q CA 1.401 57.231 55.803 0.044 0.000 0.876 1794 Q CB 0.293 29.007 28.738 -0.040 0.000 0.921 1794 Q HN 0.483 nan 8.270 nan 0.000 0.446 1795 E N -0.791 119.687 120.200 0.464 0.000 2.651 1795 E HA 0.100 4.444 4.350 -0.010 0.000 0.213 1795 E C 0.545 177.184 176.600 0.066 0.000 1.028 1795 E CA -0.443 56.126 56.400 0.282 0.000 1.183 1795 E CB 0.235 30.161 29.700 0.376 0.000 1.188 1795 E HN 0.207 nan 8.360 nan 0.000 0.444 1796 C N 0.716 120.070 119.300 0.090 0.000 2.413 1796 C HA -0.136 4.318 4.460 -0.010 0.000 0.277 1796 C C 2.389 177.286 174.990 -0.156 0.000 1.265 1796 C CA 0.970 59.976 59.018 -0.021 0.000 1.752 1796 C CB -0.328 27.525 27.740 0.188 0.000 1.998 1796 C HN 0.585 nan 8.230 nan 0.000 0.489 1797 E N 0.816 120.981 120.200 -0.060 0.000 2.097 1797 E HA -0.184 4.160 4.350 -0.010 0.000 0.196 1797 E C 2.279 178.809 176.600 -0.117 0.000 1.000 1797 E CA 1.706 58.064 56.400 -0.071 0.000 0.804 1797 E CB -0.280 29.411 29.700 -0.015 0.000 0.740 1797 E HN 0.663 nan 8.360 nan 0.000 0.454 1798 A N 0.339 123.101 122.820 -0.097 0.000 1.930 1798 A HA -0.140 4.174 4.320 -0.010 0.000 0.217 1798 A C 2.176 179.627 177.584 -0.223 0.000 1.175 1798 A CA 1.096 53.094 52.037 -0.065 0.000 0.627 1798 A CB -0.530 18.531 19.000 0.101 0.000 0.815 1798 A HN 0.190 nan 8.150 nan 0.000 0.443 1799 I N -0.503 119.725 120.570 -0.569 0.000 2.202 1799 I HA -0.196 3.968 4.170 -0.010 0.000 0.242 1799 I C 2.326 178.069 176.117 -0.624 0.000 1.091 1799 I CA 1.116 61.882 61.300 -0.891 0.000 1.368 1799 I CB -0.499 36.766 38.000 -1.225 0.000 1.058 1799 I HN 0.129 nan 8.210 nan 0.000 0.410 1800 V N 0.615 120.152 119.914 -0.628 0.000 2.332 1800 V HA -0.296 3.818 4.120 -0.010 0.000 0.248 1800 V C 2.540 178.495 176.094 -0.231 0.000 1.055 1800 V CA 1.832 63.851 62.300 -0.469 0.000 1.038 1800 V CB -0.744 30.869 31.823 -0.350 0.000 0.651 1800 V HN 0.513 nan 8.190 nan 0.000 0.450 1801 Q N -0.320 119.379 119.800 -0.169 0.000 2.124 1801 Q HA -0.188 4.146 4.340 -0.010 0.000 0.202 1801 Q C 2.518 178.499 176.000 -0.032 0.000 0.977 1801 Q CA 2.131 57.889 55.803 -0.074 0.000 0.850 1801 Q CB -0.276 28.429 28.738 -0.054 0.000 0.901 1801 Q HN 0.603 nan 8.270 nan 0.000 0.429 1802 S N -0.173 115.494 115.700 -0.055 0.000 2.371 1802 S HA -0.019 4.445 4.470 -0.010 0.000 0.224 1802 S C 2.034 176.662 174.600 0.047 0.000 1.029 1802 S CA 0.672 58.886 58.200 0.023 0.000 0.978 1802 S CB -0.107 63.130 63.200 0.062 0.000 0.833 1802 S HN 0.408 nan 8.310 nan 0.000 0.466 1803 I N 1.203 121.739 120.570 -0.056 0.000 2.252 1803 I HA -0.135 4.029 4.170 -0.010 0.000 0.245 1803 I C 2.077 178.191 176.117 -0.004 0.000 1.102 1803 I CA 1.127 62.400 61.300 -0.045 0.000 1.385 1803 I CB -0.392 37.532 38.000 -0.126 0.000 1.064 1803 I HN 0.309 nan 8.210 nan 0.000 0.414 1804 I N 0.386 120.950 120.570 -0.010 0.000 2.335 1804 I HA -0.348 3.816 4.170 -0.010 0.000 0.251 1804 I C 2.632 178.790 176.117 0.068 0.000 1.129 1804 I CA 1.465 62.778 61.300 0.022 0.000 1.402 1804 I CB -0.566 37.442 38.000 0.013 0.000 1.069 1804 I HN 0.352 nan 8.210 nan 0.000 0.424 1805 H N 1.924 120.994 119.070 0.000 0.000 2.276 1805 H HA -0.162 4.388 4.556 -0.011 0.000 0.301 1805 H C 2.141 177.495 175.328 0.043 0.000 1.073 1805 H CA 2.254 58.313 56.048 0.019 0.000 1.311 1805 H CB -0.284 29.485 29.762 0.012 0.000 1.379 1805 H HN 0.401 nan 8.280 nan 0.000 0.494 1806 I N -1.221 119.289 120.570 -0.101 0.000 2.614 1806 I HA -0.079 4.085 4.170 -0.010 0.000 0.258 1806 I C 2.354 178.458 176.117 -0.021 0.000 1.189 1806 I CA 1.464 62.692 61.300 -0.119 0.000 1.462 1806 I CB -0.293 37.712 38.000 0.007 0.000 1.092 1806 I HN 0.081 nan 8.210 nan 0.000 0.442 1807 R N 1.647 122.153 120.500 0.010 0.000 2.073 1807 R HA -0.045 4.289 4.340 -0.010 0.000 0.229 1807 R C 2.075 178.467 176.300 0.153 0.000 1.120 1807 R CA 2.296 58.441 56.100 0.076 0.000 0.967 1807 R CB -1.146 29.177 30.300 0.039 0.000 0.862 1807 R HN 0.335 nan 8.270 nan 0.000 0.436 1808 T N 1.177 115.765 114.554 0.058 0.000 2.737 1808 T HA -0.039 4.305 4.350 -0.010 0.000 0.265 1808 T C 1.702 176.411 174.700 0.014 0.000 1.038 1808 T CA 1.084 63.211 62.100 0.046 0.000 1.144 1808 T CB -0.132 68.749 68.868 0.022 0.000 0.866 1808 T HN 0.110 nan 8.240 nan 0.000 0.434 1809 R N 0.124 120.579 120.500 -0.074 0.000 2.091 1809 R HA -0.080 4.254 4.340 -0.010 0.000 0.238 1809 R C 2.024 178.330 176.300 0.010 0.000 1.136 1809 R CA 1.208 57.257 56.100 -0.085 0.000 0.959 1809 R CB -1.047 29.127 30.300 -0.210 0.000 0.856 1809 R HN 0.591 nan 8.270 nan 0.000 0.437 1810 W N 2.205 123.447 121.300 -0.097 0.000 2.363 1810 W HA -0.143 4.510 4.660 -0.012 0.000 0.296 1810 W C 1.566 178.056 176.519 -0.047 0.000 1.212 1810 W CA 1.344 58.651 57.345 -0.064 0.000 1.260 1810 W CB -0.019 29.413 29.460 -0.047 0.000 1.131 1810 W HN 0.160 nan 8.180 nan 0.000 0.530 1811 E N -0.057 120.140 120.200 -0.005 0.000 2.204 1811 E HA -0.188 4.157 4.350 -0.010 0.000 0.194 1811 E C 1.776 178.216 176.600 -0.266 0.000 0.989 1811 E CA 0.907 57.166 56.400 -0.236 0.000 0.824 1811 E CB -0.362 29.365 29.700 0.046 0.000 0.756 1811 E HN 0.178 nan 8.360 nan 0.000 0.477 1812 L N 0.180 121.302 121.223 -0.168 0.000 2.610 1812 L HA -0.002 4.332 4.340 -0.010 0.000 0.232 1812 L C 1.110 177.874 176.870 -0.176 0.000 1.149 1812 L CA 1.162 55.920 54.840 -0.138 0.000 0.872 1812 L CB 0.243 42.254 42.059 -0.080 0.000 0.992 1812 L HN -0.100 nan 8.230 nan 0.000 0.447 1813 S N -2.300 113.233 115.700 -0.277 0.000 2.819 1813 S HA 0.255 4.719 4.470 -0.010 0.000 0.249 1813 S C 0.517 174.910 174.600 -0.346 0.000 1.030 1813 S CA -0.493 57.550 58.200 -0.261 0.000 1.052 1813 S CB 0.612 63.682 63.200 -0.216 0.000 1.017 1813 S HN 0.174 nan 8.310 nan 0.000 0.576 1814 Q N 2.301 121.832 119.800 -0.448 0.000 2.260 1814 Q HA 0.479 4.813 4.340 -0.010 0.000 0.238 1814 Q C -2.372 173.475 176.000 -0.255 0.000 0.948 1814 Q CA -1.979 53.547 55.803 -0.463 0.000 0.895 1814 Q CB -0.437 27.898 28.738 -0.672 0.000 1.218 1814 Q HN 0.115 nan 8.270 nan 0.000 0.470 1815 P HA 0.051 nan 4.420 nan 0.000 0.269 1815 P C -0.662 176.578 177.300 -0.099 0.000 1.217 1815 P CA -0.119 62.912 63.100 -0.115 0.000 0.783 1815 P CB 0.477 32.129 31.700 -0.081 0.000 0.898 1816 D N 0.000 120.356 120.400 -0.073 0.000 6.856 1816 D HA 0.000 4.634 4.640 -0.010 0.000 0.175 1816 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 1816 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 1816 D HN 0.000 nan 8.370 nan 0.000 0.683