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 3peg_1_B DATA FIRST_RESID 1564 DATA SEQUENCE KALKTLSIFY QAGTSKAGNP IFYYVARRFK TGQINGDLLI YHVLLTLKPY DATA SEQUENCE YAKPYEIVVD LTHTGPSNRF KTDFLSKWFV VFPGFAYDNV SAVYIYNCNS DATA SEQUENCE WVREYTKYHE RLLTGLKGSK RLVFIDCPGK XXXXXXXXXX XXXXXXXXXE DATA SEQUENCE EDLKVFHNAL KLAHKDTKVS IKVGSTAVQV TSAERTKVLG QSVFLNDIYY DATA SEQUENCE ASEIEEICLV DENQFTLTIA NQGTPLTFMH QECEAIVQSI IHIRTRWELS DATA SEQUENCE QPDXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XQKLPAATLA DATA SEQUENCE L 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 1564 K HA 0.000 nan 4.320 nan 0.000 0.191 1564 K C 0.000 176.623 176.600 0.038 0.000 0.988 1564 K CA 0.000 56.304 56.287 0.029 0.000 0.838 1564 K CB 0.000 32.518 32.500 0.029 0.000 1.064 1565 A N 1.844 124.688 122.820 0.039 0.000 2.051 1565 A HA 0.315 4.634 4.320 -0.001 0.000 0.218 1565 A C 1.897 179.497 177.584 0.027 0.000 1.575 1565 A CA 0.457 52.522 52.037 0.047 0.000 0.700 1565 A CB -0.670 18.369 19.000 0.064 0.000 1.245 1565 A HN 0.187 nan 8.150 nan 0.000 0.536 1566 L N 0.264 121.504 121.223 0.028 0.000 2.151 1566 L HA -0.266 4.073 4.340 -0.001 0.000 0.215 1566 L C 2.322 179.197 176.870 0.007 0.000 1.084 1566 L CA 2.317 57.168 54.840 0.019 0.000 0.764 1566 L CB -0.209 41.861 42.059 0.018 0.000 0.891 1566 L HN 0.511 nan 8.230 nan 0.000 0.435 1567 K N -1.423 118.984 120.400 0.012 0.000 2.360 1567 K HA -0.196 4.123 4.320 -0.001 0.000 0.201 1567 K C 1.576 178.189 176.600 0.021 0.000 1.046 1567 K CA 1.585 57.883 56.287 0.018 0.000 0.940 1567 K CB -0.010 32.503 32.500 0.022 0.000 0.748 1567 K HN 0.303 nan 8.250 nan 0.000 0.465 1568 T N 0.014 114.560 114.554 -0.013 0.000 3.054 1568 T HA 0.104 4.453 4.350 -0.001 0.000 0.255 1568 T C 1.023 175.573 174.700 -0.250 0.000 1.035 1568 T CA -0.093 61.973 62.100 -0.057 0.000 0.941 1568 T CB 0.201 69.039 68.868 -0.050 0.000 1.026 1568 T HN 0.237 nan 8.240 nan 0.000 0.533 1569 L N 0.025 121.164 121.223 -0.139 0.000 2.477 1569 L HA 0.434 4.773 4.340 -0.001 0.000 0.220 1569 L C 2.153 179.125 176.870 0.171 0.000 1.106 1569 L CA 1.015 55.842 54.840 -0.021 0.000 0.851 1569 L CB -1.010 41.114 42.059 0.108 0.000 0.994 1569 L HN 0.116 nan 8.230 nan 0.000 0.462 1570 S N -0.433 115.328 115.700 0.101 0.000 2.489 1570 S HA 0.086 4.556 4.470 -0.001 0.000 0.228 1570 S C 1.880 176.625 174.600 0.242 0.000 0.995 1570 S CA 0.767 59.037 58.200 0.116 0.000 0.934 1570 S CB -0.810 62.413 63.200 0.039 0.000 0.771 1570 S HN 0.491 nan 8.310 nan 0.000 0.522 1571 I N -0.527 120.177 120.570 0.222 0.000 2.233 1571 I HA 0.149 4.318 4.170 -0.001 0.000 0.243 1571 I C 0.617 176.908 176.117 0.290 0.000 1.093 1571 I CA 0.997 62.405 61.300 0.180 0.000 1.380 1571 I CB 0.001 38.127 38.000 0.210 0.000 1.067 1571 I HN 0.325 nan 8.210 nan 0.000 0.413 1572 F N 1.317 121.484 119.950 0.362 0.000 2.561 1572 F HA 0.502 5.029 4.527 -0.001 0.000 0.313 1572 F C -1.022 175.112 175.800 0.557 0.000 1.126 1572 F CA -0.959 57.290 58.000 0.416 0.000 0.918 1572 F CB 1.566 40.880 39.000 0.524 0.000 1.199 1572 F HN 0.001 nan 8.300 nan 0.000 0.444 1573 Y N 2.835 122.986 120.300 -0.249 0.000 2.641 1573 Y HA 0.411 4.960 4.550 -0.001 0.000 0.333 1573 Y C -1.817 173.962 175.900 -0.201 0.000 1.174 1573 Y CA -1.276 56.779 58.100 -0.075 0.000 1.057 1573 Y CB 0.820 39.295 38.460 0.025 0.000 1.322 1573 Y HN 0.631 nan 8.280 nan 0.000 0.457 1574 Q N 2.042 121.840 119.800 -0.004 0.000 2.243 1574 Q HA 0.763 5.102 4.340 -0.001 0.000 0.252 1574 Q C -1.395 174.527 176.000 -0.131 0.000 0.909 1574 Q CA -0.268 55.271 55.803 -0.440 0.000 0.922 1574 Q CB 1.635 29.942 28.738 -0.718 0.000 1.215 1574 Q HN 1.127 nan 8.270 nan 0.000 0.427 1575 A N 2.727 125.444 122.820 -0.172 0.000 2.541 1575 A HA 0.621 4.940 4.320 -0.001 0.000 0.285 1575 A C -0.265 177.318 177.584 -0.002 0.000 1.058 1575 A CA 0.222 52.259 52.037 -0.001 0.000 0.886 1575 A CB 0.418 19.512 19.000 0.157 0.000 1.411 1575 A HN 1.117 nan 8.150 nan 0.000 0.403 1576 G N 0.834 109.595 108.800 -0.066 0.000 2.712 1576 G HA2 0.382 4.341 3.960 -0.001 0.000 0.683 1576 G HA3 0.382 4.341 3.960 -0.001 0.000 0.683 1576 G C -0.442 174.405 174.900 -0.088 0.000 1.320 1576 G CA -0.259 44.814 45.100 -0.046 0.000 0.847 1576 G HN 1.669 nan 8.290 nan 0.000 0.553 1577 T N 0.280 114.802 114.554 -0.053 0.000 2.879 1577 T HA 0.646 4.996 4.350 -0.001 0.000 0.290 1577 T C 0.539 175.225 174.700 -0.023 0.000 0.993 1577 T CA 0.399 62.471 62.100 -0.046 0.000 0.975 1577 T CB 1.596 70.448 68.868 -0.027 0.000 0.981 1577 T HN 1.509 nan 8.240 nan 0.000 0.439 1578 S N 1.584 117.279 115.700 -0.008 0.000 2.560 1578 S HA -0.005 4.464 4.470 -0.001 0.000 0.276 1578 S C 1.413 176.017 174.600 0.006 0.000 1.350 1578 S CA 0.037 58.242 58.200 0.009 0.000 1.024 1578 S CB 0.351 63.585 63.200 0.057 0.000 0.864 1578 S HN 0.670 nan 8.310 nan 0.000 0.536 1579 K N 2.605 123.004 120.400 -0.001 0.000 2.281 1579 K HA -0.024 4.296 4.320 -0.001 0.000 0.203 1579 K C 1.720 178.330 176.600 0.017 0.000 1.046 1579 K CA 1.416 57.703 56.287 0.001 0.000 0.938 1579 K CB -0.264 32.233 32.500 -0.006 0.000 0.737 1579 K HN 0.598 nan 8.250 nan 0.000 0.458 1580 A N 0.144 122.983 122.820 0.031 0.000 2.251 1580 A HA 0.318 4.638 4.320 -0.001 0.000 0.209 1580 A C 1.283 178.888 177.584 0.035 0.000 1.187 1580 A CA 0.478 52.536 52.037 0.035 0.000 0.823 1580 A CB -0.311 18.716 19.000 0.046 0.000 0.846 1580 A HN 0.343 nan 8.150 nan 0.000 0.486 1581 G N -0.499 108.320 108.800 0.031 0.000 2.132 1581 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.234 1581 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.234 1581 G C -0.312 174.615 174.900 0.045 0.000 0.989 1581 G CA 0.052 45.172 45.100 0.033 0.000 0.676 1581 G HN 0.464 nan 8.290 nan 0.000 0.522 1582 N N 0.893 119.623 118.700 0.050 0.000 2.417 1582 N HA 0.536 5.276 4.740 -0.001 0.000 0.300 1582 N C -2.825 172.711 175.510 0.043 0.000 1.102 1582 N CA -1.587 51.507 53.050 0.074 0.000 0.886 1582 N CB 1.718 40.261 38.487 0.093 0.000 1.203 1582 N HN -0.021 nan 8.380 nan 0.000 0.496 1583 P HA 0.178 nan 4.420 nan 0.000 0.268 1583 P C -0.294 176.931 177.300 -0.125 0.000 1.204 1583 P CA 0.324 63.340 63.100 -0.141 0.000 0.768 1583 P CB 0.645 32.195 31.700 -0.250 0.000 0.842 1584 I N 3.549 123.939 120.570 -0.300 0.000 2.441 1584 I HA 0.405 4.575 4.170 -0.001 0.000 0.295 1584 I C -0.211 175.596 176.117 -0.517 0.000 0.994 1584 I CA -0.622 60.539 61.300 -0.231 0.000 1.144 1584 I CB 0.963 38.863 38.000 -0.167 0.000 1.314 1584 I HN 0.180 nan 8.210 nan 0.000 0.445 1585 F N 4.438 124.245 119.950 -0.239 0.000 2.546 1585 F HA 0.501 5.028 4.527 -0.001 0.000 0.320 1585 F C -0.681 174.790 175.800 -0.549 0.000 1.076 1585 F CA -0.687 57.070 58.000 -0.405 0.000 0.928 1585 F CB 1.425 40.211 39.000 -0.357 0.000 1.189 1585 F HN 0.189 nan 8.300 nan 0.000 0.465 1586 Y N 1.474 121.379 120.300 -0.659 0.000 2.341 1586 Y HA 0.338 4.888 4.550 -0.001 0.000 0.338 1586 Y C -0.997 174.673 175.900 -0.384 0.000 0.965 1586 Y CA -1.115 56.662 58.100 -0.540 0.000 1.108 1586 Y CB 1.331 39.301 38.460 -0.816 0.000 1.180 1586 Y HN 0.496 nan 8.280 nan 0.000 0.458 1587 Y N 3.640 123.967 120.300 0.046 0.000 2.369 1587 Y HA 0.566 5.115 4.550 -0.001 0.000 0.337 1587 Y C -0.927 175.089 175.900 0.194 0.000 0.961 1587 Y CA -1.100 57.146 58.100 0.244 0.000 1.186 1587 Y CB 0.734 39.375 38.460 0.301 0.000 1.139 1587 Y HN 0.371 nan 8.280 nan 0.000 0.494 1588 V N 8.240 128.037 119.914 -0.195 0.000 2.322 1588 V HA 0.236 4.355 4.120 -0.001 0.000 0.258 1588 V C 1.081 177.020 176.094 -0.260 0.000 1.074 1588 V CA 0.412 62.663 62.300 -0.083 0.000 0.909 1588 V CB -0.011 31.846 31.823 0.057 0.000 1.090 1588 V HN 1.061 nan 8.190 nan 0.000 0.486 1589 A N 6.185 128.953 122.820 -0.085 0.000 1.940 1589 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 1589 A C 2.209 179.843 177.584 0.084 0.000 1.176 1589 A CA 1.836 53.905 52.037 0.054 0.000 0.631 1589 A CB -0.328 18.803 19.000 0.218 0.000 0.814 1589 A HN 0.887 nan 8.150 nan 0.000 0.446 1590 R N -1.434 119.111 120.500 0.075 0.000 2.328 1590 R HA -0.005 4.334 4.340 -0.001 0.000 0.207 1590 R C 1.389 177.746 176.300 0.095 0.000 1.056 1590 R CA 0.778 56.932 56.100 0.090 0.000 1.016 1590 R CB -0.226 30.155 30.300 0.136 0.000 0.872 1590 R HN 0.228 nan 8.270 nan 0.000 0.471 1591 R N 0.672 121.224 120.500 0.087 0.000 2.153 1591 R HA 0.042 4.382 4.340 -0.001 0.000 0.218 1591 R C 0.333 176.726 176.300 0.155 0.000 1.072 1591 R CA 0.323 56.481 56.100 0.098 0.000 0.990 1591 R CB -0.464 29.885 30.300 0.082 0.000 0.889 1591 R HN 0.227 nan 8.270 nan 0.000 0.452 1592 F N 2.782 122.771 119.950 0.065 0.000 2.421 1592 F HA 0.215 4.741 4.527 -0.001 0.000 0.358 1592 F C -0.098 175.779 175.800 0.128 0.000 1.115 1592 F CA -0.606 57.486 58.000 0.153 0.000 1.160 1592 F CB 0.641 39.839 39.000 0.330 0.000 1.123 1592 F HN -0.415 nan 8.300 nan 0.000 0.508 1593 K N 5.407 125.474 120.400 -0.556 0.000 2.334 1593 K HA 0.118 4.437 4.320 -0.001 0.000 0.265 1593 K C -0.053 176.066 176.600 -0.803 0.000 1.039 1593 K CA -0.408 55.575 56.287 -0.507 0.000 0.920 1593 K CB 1.330 33.690 32.500 -0.233 0.000 1.160 1593 K HN 0.704 nan 8.250 nan 0.000 0.451 1594 T N 0.913 115.032 114.554 -0.725 0.000 2.866 1594 T HA 0.170 4.519 4.350 -0.001 0.000 0.293 1594 T C 1.303 175.874 174.700 -0.214 0.000 1.005 1594 T CA 2.088 63.943 62.100 -0.408 0.000 1.162 1594 T CB 0.012 68.918 68.868 0.064 0.000 0.968 1594 T HN 0.857 nan 8.240 nan 0.000 0.530 1595 G N 4.623 113.324 108.800 -0.164 0.000 2.420 1595 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.221 1595 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.221 1595 G C 0.981 175.821 174.900 -0.100 0.000 1.117 1595 G CA 0.525 45.570 45.100 -0.093 0.000 0.657 1595 G HN 0.628 nan 8.290 nan 0.000 0.512 1596 Q N 0.135 119.848 119.800 -0.147 0.000 2.269 1596 Q HA 0.264 4.603 4.340 -0.001 0.000 0.201 1596 Q C 1.142 177.087 176.000 -0.091 0.000 0.946 1596 Q CA 0.871 56.610 55.803 -0.107 0.000 0.877 1596 Q CB 0.382 29.054 28.738 -0.109 0.000 0.963 1596 Q HN 0.609 nan 8.270 nan 0.000 0.472 1597 I N 1.718 122.203 120.570 -0.141 0.000 2.378 1597 I HA 0.175 4.344 4.170 -0.001 0.000 0.291 1597 I C 0.336 176.475 176.117 0.036 0.000 0.992 1597 I CA -1.042 60.247 61.300 -0.018 0.000 1.154 1597 I CB 1.038 39.079 38.000 0.068 0.000 1.315 1597 I HN 0.055 nan 8.210 nan 0.000 0.448 1598 N N 3.983 122.711 118.700 0.047 0.000 2.447 1598 N HA -0.008 4.731 4.740 -0.001 0.000 0.263 1598 N C 1.183 176.718 175.510 0.041 0.000 1.226 1598 N CA 0.536 53.600 53.050 0.023 0.000 0.906 1598 N CB 1.581 40.085 38.487 0.028 0.000 1.060 1598 N HN 0.855 nan 8.380 nan 0.000 0.468 1599 G N 3.459 112.186 108.800 -0.122 0.000 2.433 1599 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.216 1599 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.216 1599 G C 0.988 175.974 174.900 0.143 0.000 1.186 1599 G CA 0.604 45.505 45.100 -0.331 0.000 0.779 1599 G HN 0.656 nan 8.290 nan 0.000 0.543 1600 D N 0.120 120.581 120.400 0.101 0.000 2.178 1600 D HA -0.069 4.570 4.640 -0.001 0.000 0.201 1600 D C 2.444 178.799 176.300 0.091 0.000 0.980 1600 D CA 0.415 54.462 54.000 0.078 0.000 0.842 1600 D CB -0.179 40.631 40.800 0.016 0.000 0.948 1600 D HN 0.172 nan 8.370 nan 0.000 0.472 1601 L N 0.445 121.736 121.223 0.114 0.000 2.046 1601 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 1601 L C 2.215 179.230 176.870 0.242 0.000 1.077 1601 L CA 0.965 55.909 54.840 0.173 0.000 0.747 1601 L CB -0.613 41.529 42.059 0.138 0.000 0.896 1601 L HN 0.048 nan 8.230 nan 0.000 0.432 1602 L N -0.638 120.734 121.223 0.247 0.000 2.017 1602 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 1602 L C 2.333 179.344 176.870 0.235 0.000 1.073 1602 L CA 1.804 56.838 54.840 0.323 0.000 0.745 1602 L CB -0.570 41.744 42.059 0.424 0.000 0.894 1602 L HN 0.222 nan 8.230 nan 0.000 0.432 1603 I N -1.550 119.033 120.570 0.022 0.000 2.163 1603 I HA -0.356 3.814 4.170 -0.001 0.000 0.243 1603 I C 2.434 178.465 176.117 -0.144 0.000 1.085 1603 I CA 1.754 62.834 61.300 -0.368 0.000 1.347 1603 I CB -0.561 37.051 38.000 -0.647 0.000 1.044 1603 I HN 0.356 nan 8.210 nan 0.000 0.408 1604 Y N 1.211 121.440 120.300 -0.119 0.000 2.165 1604 Y HA -0.354 4.195 4.550 -0.001 0.000 0.286 1604 Y C 2.744 178.654 175.900 0.017 0.000 1.155 1604 Y CA 2.188 60.247 58.100 -0.067 0.000 1.164 1604 Y CB -0.749 37.698 38.460 -0.022 0.000 0.978 1604 Y HN 0.254 nan 8.280 nan 0.000 0.513 1605 H N -0.680 118.376 119.070 -0.023 0.000 2.290 1605 H HA -0.166 4.390 4.556 -0.001 0.000 0.298 1605 H C 2.145 177.456 175.328 -0.029 0.000 1.087 1605 H CA 2.745 58.778 56.048 -0.024 0.000 1.291 1605 H CB -0.590 29.255 29.762 0.138 0.000 1.369 1605 H HN 0.190 nan 8.280 nan 0.000 0.492 1606 V N 0.457 120.330 119.914 -0.069 0.000 2.343 1606 V HA -0.214 3.905 4.120 -0.001 0.000 0.247 1606 V C 2.628 178.572 176.094 -0.249 0.000 1.051 1606 V CA 1.578 63.703 62.300 -0.291 0.000 1.036 1606 V CB -0.812 30.860 31.823 -0.251 0.000 0.654 1606 V HN 0.419 nan 8.190 nan 0.000 0.451 1607 L N -0.353 120.795 121.223 -0.124 0.000 2.012 1607 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 1607 L C 2.157 178.862 176.870 -0.275 0.000 1.073 1607 L CA 1.991 56.776 54.840 -0.093 0.000 0.748 1607 L CB -0.743 41.240 42.059 -0.127 0.000 0.891 1607 L HN 0.176 nan 8.230 nan 0.000 0.431 1608 L N -0.696 120.317 121.223 -0.350 0.000 2.141 1608 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 1608 L C 2.407 179.135 176.870 -0.238 0.000 1.094 1608 L CA 1.978 56.616 54.840 -0.337 0.000 0.763 1608 L CB -1.239 40.557 42.059 -0.437 0.000 0.908 1608 L HN 0.316 nan 8.230 nan 0.000 0.437 1609 T N -1.067 113.359 114.554 -0.214 0.000 2.857 1609 T HA -0.050 4.299 4.350 -0.001 0.000 0.266 1609 T C 1.872 176.592 174.700 0.034 0.000 1.048 1609 T CA 0.915 63.012 62.100 -0.005 0.000 1.139 1609 T CB -0.073 68.885 68.868 0.149 0.000 0.874 1609 T HN 0.191 nan 8.240 nan 0.000 0.455 1610 L N 0.396 121.443 121.223 -0.293 0.000 2.341 1610 L HA 0.155 4.494 4.340 -0.001 0.000 0.214 1610 L C 2.541 178.896 176.870 -0.858 0.000 1.115 1610 L CA 0.596 55.061 54.840 -0.626 0.000 0.820 1610 L CB -0.308 41.260 42.059 -0.819 0.000 0.944 1610 L HN 0.162 nan 8.230 nan 0.000 0.452 1611 K N 1.034 120.951 120.400 -0.804 0.000 2.059 1611 K HA -0.187 4.133 4.320 -0.001 0.000 0.212 1611 K C -0.814 175.538 176.600 -0.412 0.000 1.050 1611 K CA 1.657 57.456 56.287 -0.814 0.000 0.927 1611 K CB -0.624 31.666 32.500 -0.350 0.000 0.714 1611 K HN 0.216 nan 8.250 nan 0.000 0.447 1612 P HA -0.005 nan 4.420 nan 0.000 0.249 1612 P C -0.378 176.585 177.300 -0.561 0.000 1.241 1612 P CA 0.833 63.676 63.100 -0.430 0.000 0.781 1612 P CB 0.142 31.486 31.700 -0.593 0.000 1.088 1613 Y N -2.822 117.466 120.300 -0.021 0.000 2.550 1613 Y HA 0.128 4.677 4.550 -0.001 0.000 0.275 1613 Y C 1.814 177.796 175.900 0.138 0.000 1.148 1613 Y CA -0.531 57.609 58.100 0.067 0.000 1.200 1613 Y CB -0.644 37.896 38.460 0.134 0.000 1.299 1613 Y HN -0.053 nan 8.280 nan 0.000 0.509 1614 Y N -1.133 119.153 120.300 -0.023 0.000 2.542 1614 Y HA 0.524 5.074 4.550 -0.001 0.000 0.326 1614 Y C 1.379 177.497 175.900 0.363 0.000 1.218 1614 Y CA 0.024 58.115 58.100 -0.015 0.000 1.277 1614 Y CB -0.295 38.005 38.460 -0.267 0.000 1.064 1614 Y HN 0.077 nan 8.280 nan 0.000 0.499 1615 A N 0.600 123.709 122.820 0.482 0.000 2.267 1615 A HA 0.242 4.561 4.320 -0.001 0.000 0.213 1615 A C 0.533 178.204 177.584 0.146 0.000 1.192 1615 A CA -0.247 51.881 52.037 0.152 0.000 0.851 1615 A CB 0.097 19.086 19.000 -0.017 0.000 0.881 1615 A HN 0.395 nan 8.150 nan 0.000 0.494 1616 K N -0.281 120.280 120.400 0.269 0.000 2.444 1616 K HA 0.495 4.814 4.320 -0.001 0.000 0.252 1616 K C -3.127 173.670 176.600 0.328 0.000 0.993 1616 K CA -2.524 53.903 56.287 0.233 0.000 0.847 1616 K CB 1.222 33.844 32.500 0.203 0.000 1.340 1616 K HN -0.216 nan 8.250 nan 0.000 0.446 1617 P HA -0.065 nan 4.420 nan 0.000 0.262 1617 P C -1.500 175.967 177.300 0.277 0.000 1.182 1617 P CA 0.471 63.670 63.100 0.166 0.000 0.761 1617 P CB -0.020 31.733 31.700 0.088 0.000 0.795 1618 Y N -0.450 119.919 120.300 0.115 0.000 2.615 1618 Y HA 0.707 5.256 4.550 -0.001 0.000 0.341 1618 Y C -0.752 175.206 175.900 0.097 0.000 1.089 1618 Y CA -1.330 56.860 58.100 0.150 0.000 1.049 1618 Y CB 1.532 40.153 38.460 0.268 0.000 1.296 1618 Y HN 0.262 nan 8.280 nan 0.000 0.470 1619 E N 1.934 122.268 120.200 0.223 0.000 2.288 1619 E HA 0.650 5.000 4.350 -0.001 0.000 0.268 1619 E C -1.447 175.249 176.600 0.160 0.000 0.885 1619 E CA -0.959 55.476 56.400 0.059 0.000 0.767 1619 E CB 3.198 32.947 29.700 0.081 0.000 1.220 1619 E HN 0.593 nan 8.360 nan 0.000 0.427 1620 I N 1.636 122.214 120.570 0.013 0.000 2.465 1620 I HA 0.313 4.482 4.170 -0.001 0.000 0.291 1620 I C -0.799 175.286 176.117 -0.053 0.000 1.014 1620 I CA -1.131 60.188 61.300 0.033 0.000 1.093 1620 I CB 2.034 40.064 38.000 0.050 0.000 1.267 1620 I HN 0.182 nan 8.210 nan 0.000 0.431 1621 V N 6.928 126.745 119.914 -0.161 0.000 2.313 1621 V HA 0.235 4.355 4.120 -0.001 0.000 0.278 1621 V C 0.066 176.141 176.094 -0.031 0.000 1.017 1621 V CA -0.648 61.553 62.300 -0.167 0.000 0.823 1621 V CB 1.574 33.045 31.823 -0.585 0.000 1.010 1621 V HN 0.402 nan 8.190 nan 0.000 0.443 1622 V N 4.066 124.011 119.914 0.053 0.000 2.408 1622 V HA 0.228 4.348 4.120 -0.001 0.000 0.267 1622 V C 0.107 176.322 176.094 0.203 0.000 1.047 1622 V CA -0.233 62.150 62.300 0.138 0.000 0.937 1622 V CB 1.398 33.248 31.823 0.044 0.000 0.999 1622 V HN 0.840 nan 8.190 nan 0.000 0.472 1623 D N 4.658 125.214 120.400 0.259 0.000 2.396 1623 D HA 0.354 4.994 4.640 -0.001 0.000 0.225 1623 D C 0.421 176.873 176.300 0.253 0.000 1.121 1623 D CA -0.121 54.058 54.000 0.298 0.000 0.853 1623 D CB 1.187 42.147 40.800 0.266 0.000 1.043 1623 D HN 0.441 nan 8.370 nan 0.000 0.500 1624 L N 2.749 124.111 121.223 0.232 0.000 2.728 1624 L HA 0.134 4.473 4.340 -0.001 0.000 0.238 1624 L C 1.060 178.000 176.870 0.117 0.000 1.143 1624 L CA -0.183 54.752 54.840 0.158 0.000 0.937 1624 L CB 0.181 42.326 42.059 0.144 0.000 1.225 1624 L HN 0.401 nan 8.230 nan 0.000 0.507 1625 T N -1.625 113.017 114.554 0.147 0.000 2.871 1625 T HA -0.109 4.240 4.350 -0.001 0.000 0.296 1625 T C 0.875 175.661 174.700 0.143 0.000 0.998 1625 T CA 0.355 62.526 62.100 0.118 0.000 1.162 1625 T CB -0.096 68.876 68.868 0.173 0.000 0.947 1625 T HN 0.511 nan 8.240 nan 0.000 0.536 1626 H N 1.685 120.716 119.070 -0.066 0.000 2.839 1626 H HA -0.155 4.401 4.556 -0.001 0.000 0.298 1626 H C -0.718 174.509 175.328 -0.169 0.000 1.224 1626 H CA 0.986 56.937 56.048 -0.161 0.000 1.144 1626 H CB -1.497 28.167 29.762 -0.164 0.000 1.372 1626 H HN 0.816 nan 8.280 nan 0.000 0.408 1627 T N 0.289 114.725 114.554 -0.197 0.000 2.780 1627 T HA 0.536 4.885 4.350 -0.001 0.000 0.294 1627 T C 0.946 175.273 174.700 -0.621 0.000 0.949 1627 T CA 0.259 62.181 62.100 -0.296 0.000 1.074 1627 T CB 1.695 70.510 68.868 -0.089 0.000 0.910 1627 T HN 0.560 nan 8.240 nan 0.000 0.501 1628 G N 3.019 111.238 108.800 -0.968 0.000 3.086 1628 G HA2 0.532 4.491 3.960 -0.001 0.000 0.282 1628 G HA3 0.532 4.491 3.960 -0.001 0.000 0.282 1628 G C -2.165 171.648 174.900 -1.813 0.000 1.343 1628 G CA -1.370 42.864 45.100 -1.444 0.000 0.895 1628 G HN 0.285 nan 8.290 nan 0.000 0.557 1629 P HA -0.124 nan 4.420 nan 0.000 0.216 1629 P C 2.172 179.358 177.300 -0.190 0.000 1.150 1629 P CA 2.406 65.310 63.100 -0.327 0.000 0.843 1629 P CB 0.117 31.799 31.700 -0.029 0.000 0.787 1630 S N -1.552 113.996 115.700 -0.254 0.000 2.481 1630 S HA -0.074 4.395 4.470 -0.001 0.000 0.231 1630 S C 1.394 175.924 174.600 -0.116 0.000 0.996 1630 S CA 1.040 59.157 58.200 -0.138 0.000 0.942 1630 S CB -1.349 61.770 63.200 -0.135 0.000 0.768 1630 S HN 0.235 nan 8.310 nan 0.000 0.520 1631 N N 1.336 119.923 118.700 -0.188 0.000 2.280 1631 N HA 0.126 4.865 4.740 -0.001 0.000 0.192 1631 N C 0.445 176.071 175.510 0.193 0.000 1.109 1631 N CA -0.298 52.751 53.050 -0.001 0.000 0.855 1631 N CB 0.145 38.568 38.487 -0.107 0.000 0.974 1631 N HN 0.562 nan 8.380 nan 0.000 0.482 1632 R N 0.784 121.368 120.500 0.140 0.000 2.679 1632 R HA 0.106 4.446 4.340 -0.001 0.000 0.269 1632 R C -0.899 175.819 176.300 0.697 0.000 1.076 1632 R CA -0.162 56.124 56.100 0.310 0.000 1.160 1632 R CB 0.273 30.891 30.300 0.530 0.000 1.054 1632 R HN -0.042 nan 8.270 nan 0.000 0.507 1633 F N 2.037 122.259 119.950 0.452 0.000 2.404 1633 F HA 0.249 4.775 4.527 -0.001 0.000 0.358 1633 F C 0.711 176.852 175.800 0.568 0.000 1.120 1633 F CA -1.097 57.250 58.000 0.578 0.000 1.144 1633 F CB 1.374 40.630 39.000 0.427 0.000 1.133 1633 F HN 0.385 nan 8.300 nan 0.000 0.495 1634 K N 1.974 122.789 120.400 0.692 0.000 2.527 1634 K HA -0.038 4.282 4.320 -0.001 0.000 0.278 1634 K C 1.203 178.106 176.600 0.505 0.000 0.981 1634 K CA 0.079 56.677 56.287 0.518 0.000 1.009 1634 K CB 0.601 33.331 32.500 0.383 0.000 0.895 1634 K HN 0.657 nan 8.250 nan 0.000 0.493 1635 T N 2.076 116.904 114.554 0.457 0.000 2.653 1635 T HA -0.217 4.133 4.350 -0.001 0.000 0.268 1635 T C 1.296 176.181 174.700 0.308 0.000 1.035 1635 T CA 2.137 64.492 62.100 0.425 0.000 1.154 1635 T CB -0.342 68.787 68.868 0.436 0.000 0.862 1635 T HN 0.788 nan 8.240 nan 0.000 0.441 1636 D N 0.289 120.861 120.400 0.287 0.000 2.310 1636 D HA -0.068 4.571 4.640 -0.001 0.000 0.212 1636 D C 1.668 178.147 176.300 0.298 0.000 0.965 1636 D CA 0.471 54.614 54.000 0.237 0.000 0.879 1636 D CB -0.652 40.264 40.800 0.194 0.000 0.921 1636 D HN 0.450 nan 8.370 nan 0.000 0.510 1637 F N 0.542 120.620 119.950 0.213 0.000 2.387 1637 F HA 0.195 4.721 4.527 -0.001 0.000 0.294 1637 F C 1.843 177.848 175.800 0.342 0.000 1.093 1637 F CA 0.042 58.167 58.000 0.208 0.000 1.420 1637 F CB -0.177 38.929 39.000 0.176 0.000 1.086 1637 F HN -0.015 nan 8.300 nan 0.000 0.531 1638 L N 0.571 121.986 121.223 0.319 0.000 2.083 1638 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 1638 L C 2.590 179.722 176.870 0.436 0.000 1.083 1638 L CA 2.277 57.326 54.840 0.349 0.000 0.752 1638 L CB -1.175 41.050 42.059 0.277 0.000 0.899 1638 L HN 0.284 nan 8.230 nan 0.000 0.433 1639 S N -1.381 114.485 115.700 0.278 0.000 2.382 1639 S HA -0.244 4.225 4.470 -0.001 0.000 0.228 1639 S C 2.092 176.860 174.600 0.281 0.000 1.027 1639 S CA 1.182 59.517 58.200 0.226 0.000 0.991 1639 S CB -0.633 62.618 63.200 0.086 0.000 0.823 1639 S HN 0.511 nan 8.310 nan 0.000 0.469 1640 K N 0.002 120.481 120.400 0.132 0.000 2.152 1640 K HA -0.085 4.234 4.320 -0.001 0.000 0.206 1640 K C 1.506 178.059 176.600 -0.077 0.000 1.048 1640 K CA 1.577 57.835 56.287 -0.047 0.000 0.933 1640 K CB -0.270 32.092 32.500 -0.229 0.000 0.721 1640 K HN 0.571 nan 8.250 nan 0.000 0.447 1641 W N -0.502 120.752 121.300 -0.077 0.000 2.525 1641 W HA -0.054 4.605 4.660 -0.001 0.000 0.259 1641 W C 1.179 177.758 176.519 0.101 0.000 1.253 1641 W CA 0.381 57.709 57.345 -0.028 0.000 1.262 1641 W CB -0.159 29.222 29.460 -0.132 0.000 1.122 1641 W HN -0.008 nan 8.180 nan 0.000 0.607 1642 F N -0.794 119.310 119.950 0.258 0.000 2.765 1642 F HA 0.072 4.599 4.527 -0.001 0.000 0.302 1642 F C 1.705 177.529 175.800 0.040 0.000 1.111 1642 F CA 0.496 58.573 58.000 0.128 0.000 1.359 1642 F CB -0.238 38.772 39.000 0.017 0.000 1.097 1642 F HN -0.136 nan 8.300 nan 0.000 0.577 1643 V N -4.039 116.006 119.914 0.219 0.000 3.392 1643 V HA 0.146 4.265 4.120 -0.001 0.000 0.285 1643 V C 1.090 177.196 176.094 0.020 0.000 1.582 1643 V CA 0.496 62.857 62.300 0.102 0.000 1.034 1643 V CB -0.300 31.553 31.823 0.049 0.000 0.846 1643 V HN -0.017 nan 8.190 nan 0.000 0.431 1644 V N -3.106 116.745 119.914 -0.105 0.000 3.235 1644 V HA 0.423 4.543 4.120 -0.001 0.000 0.259 1644 V C 0.871 176.677 176.094 -0.480 0.000 1.133 1644 V CA 0.518 62.587 62.300 -0.384 0.000 1.128 1644 V CB -0.976 30.430 31.823 -0.695 0.000 0.757 1644 V HN 0.293 nan 8.190 nan 0.000 0.469 1645 F N 2.230 122.176 119.950 -0.007 0.000 2.425 1645 F HA 0.716 5.242 4.527 -0.001 0.000 0.331 1645 F C -1.937 173.803 175.800 -0.100 0.000 1.085 1645 F CA -3.119 54.788 58.000 -0.155 0.000 1.028 1645 F CB 0.493 39.191 39.000 -0.504 0.000 1.177 1645 F HN -0.099 nan 8.300 nan 0.000 0.487 1646 P HA 0.064 nan 4.420 nan 0.000 0.269 1646 P C 0.637 177.739 177.300 -0.330 0.000 1.215 1646 P CA 0.049 62.939 63.100 -0.350 0.000 0.780 1646 P CB 0.734 31.942 31.700 -0.820 0.000 0.898 1647 G N 2.224 110.956 108.800 -0.113 0.000 2.491 1647 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.218 1647 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.218 1647 G C 1.170 176.087 174.900 0.029 0.000 1.180 1647 G CA 0.987 46.132 45.100 0.074 0.000 0.774 1647 G HN 0.615 nan 8.290 nan 0.000 0.562 1648 F N 1.457 121.422 119.950 0.026 0.000 2.307 1648 F HA 0.210 4.736 4.527 -0.001 0.000 0.301 1648 F C 2.568 178.333 175.800 -0.059 0.000 1.076 1648 F CA 0.478 58.465 58.000 -0.021 0.000 1.383 1648 F CB -0.846 38.115 39.000 -0.065 0.000 1.055 1648 F HN 0.228 nan 8.300 nan 0.000 0.526 1649 A N 0.363 122.789 122.820 -0.657 0.000 1.933 1649 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 1649 A C 1.966 179.404 177.584 -0.242 0.000 1.175 1649 A CA 1.545 53.299 52.037 -0.471 0.000 0.628 1649 A CB -1.419 17.116 19.000 -0.775 0.000 0.814 1649 A HN 0.540 nan 8.150 nan 0.000 0.444 1650 Y N 0.417 120.641 120.300 -0.126 0.000 2.220 1650 Y HA -0.129 4.420 4.550 -0.001 0.000 0.291 1650 Y C 2.160 178.005 175.900 -0.092 0.000 1.129 1650 Y CA 1.181 59.215 58.100 -0.109 0.000 1.161 1650 Y CB -0.240 38.167 38.460 -0.089 0.000 0.997 1650 Y HN 0.266 nan 8.280 nan 0.000 0.522 1651 D N -0.369 120.100 120.400 0.114 0.000 2.144 1651 D HA -0.134 4.506 4.640 -0.001 0.000 0.200 1651 D C 1.429 177.735 176.300 0.009 0.000 0.978 1651 D CA 0.920 54.957 54.000 0.061 0.000 0.833 1651 D CB -0.386 40.468 40.800 0.091 0.000 0.961 1651 D HN 0.298 nan 8.370 nan 0.000 0.470 1652 N N 0.342 119.063 118.700 0.035 0.000 2.512 1652 N HA -0.045 4.694 4.740 -0.001 0.000 0.183 1652 N C 0.022 175.367 175.510 -0.275 0.000 1.073 1652 N CA 0.072 53.131 53.050 0.016 0.000 0.911 1652 N CB 0.287 38.922 38.487 0.246 0.000 0.964 1652 N HN 0.036 nan 8.380 nan 0.000 0.447 1653 V N 2.210 121.851 119.914 -0.455 0.000 2.425 1653 V HA -0.037 4.082 4.120 -0.001 0.000 0.276 1653 V C 1.521 177.404 176.094 -0.352 0.000 1.017 1653 V CA 0.214 62.115 62.300 -0.664 0.000 1.062 1653 V CB 0.564 32.090 31.823 -0.495 0.000 0.997 1653 V HN 0.290 nan 8.190 nan 0.000 0.476 1654 S N 3.436 118.947 115.700 -0.315 0.000 2.486 1654 S HA 0.475 4.944 4.470 -0.001 0.000 0.220 1654 S C 0.645 175.123 174.600 -0.204 0.000 1.011 1654 S CA 0.349 58.439 58.200 -0.183 0.000 0.921 1654 S CB 0.376 63.512 63.200 -0.106 0.000 0.785 1654 S HN 1.223 nan 8.310 nan 0.000 0.517 1655 A N 0.261 122.909 122.820 -0.287 0.000 2.577 1655 A HA 0.648 4.967 4.320 -0.001 0.000 0.297 1655 A C -1.470 175.796 177.584 -0.530 0.000 1.060 1655 A CA -0.626 51.152 52.037 -0.431 0.000 0.697 1655 A CB 1.555 20.243 19.000 -0.520 0.000 1.281 1655 A HN 0.473 nan 8.150 nan 0.000 0.402 1656 V N 2.732 122.295 119.914 -0.584 0.000 2.398 1656 V HA 0.320 4.439 4.120 -0.001 0.000 0.282 1656 V C -1.512 174.290 176.094 -0.487 0.000 1.014 1656 V CA -0.366 61.661 62.300 -0.455 0.000 0.838 1656 V CB 0.506 32.151 31.823 -0.296 0.000 1.018 1656 V HN 0.715 nan 8.190 nan 0.000 0.432 1657 Y N 4.586 124.804 120.300 -0.136 0.000 2.404 1657 Y HA 0.517 5.067 4.550 -0.001 0.000 0.344 1657 Y C 0.497 176.332 175.900 -0.108 0.000 0.995 1657 Y CA -0.682 57.350 58.100 -0.113 0.000 1.201 1657 Y CB 0.539 38.951 38.460 -0.079 0.000 1.151 1657 Y HN 0.449 nan 8.280 nan 0.000 0.517 1658 I N 4.765 125.300 120.570 -0.059 0.000 2.315 1658 I HA 0.150 4.319 4.170 -0.001 0.000 0.291 1658 I C -0.800 175.401 176.117 0.140 0.000 1.006 1658 I CA -0.770 60.482 61.300 -0.080 0.000 1.265 1658 I CB 0.684 38.398 38.000 -0.475 0.000 1.387 1658 I HN 0.527 nan 8.210 nan 0.000 0.475 1659 Y N 6.936 127.276 120.300 0.068 0.000 2.364 1659 Y HA 0.323 4.872 4.550 -0.001 0.000 0.340 1659 Y C 0.419 176.394 175.900 0.125 0.000 0.975 1659 Y CA -0.846 57.319 58.100 0.109 0.000 1.089 1659 Y CB 0.958 39.480 38.460 0.103 0.000 1.192 1659 Y HN 0.612 nan 8.280 nan 0.000 0.454 1660 N N 2.734 121.130 118.700 -0.507 0.000 2.738 1660 N HA -0.261 4.479 4.740 -0.001 0.000 0.249 1660 N C -0.640 174.845 175.510 -0.041 0.000 1.047 1660 N CA 0.905 53.745 53.050 -0.350 0.000 0.707 1660 N CB -1.527 36.705 38.487 -0.424 0.000 0.937 1660 N HN 0.626 nan 8.380 nan 0.000 0.545 1661 C N 1.412 120.755 119.300 0.071 0.000 2.657 1661 C HA 0.364 4.824 4.460 -0.001 0.000 0.420 1661 C C 0.826 175.887 174.990 0.118 0.000 1.323 1661 C CA -0.172 58.939 59.018 0.156 0.000 1.894 1661 C CB -0.618 27.295 27.740 0.289 0.000 2.681 1661 C HN 0.692 nan 8.230 nan 0.000 0.613 1662 N N 2.540 121.322 118.700 0.137 0.000 2.761 1662 N HA 0.392 5.132 4.740 -0.001 0.000 0.283 1662 N C 0.294 175.900 175.510 0.160 0.000 1.377 1662 N CA -0.625 52.497 53.050 0.120 0.000 0.791 1662 N CB 0.642 39.173 38.487 0.074 0.000 1.540 1662 N HN 0.436 nan 8.380 nan 0.000 0.539 1663 S N -0.985 114.811 115.700 0.160 0.000 2.374 1663 S HA -0.165 4.304 4.470 -0.001 0.000 0.227 1663 S C 1.141 175.854 174.600 0.190 0.000 1.037 1663 S CA 1.502 59.800 58.200 0.164 0.000 1.024 1663 S CB -0.647 62.666 63.200 0.187 0.000 0.861 1663 S HN 0.672 nan 8.310 nan 0.000 0.456 1664 W N 2.236 123.575 121.300 0.063 0.000 2.355 1664 W HA -0.153 4.506 4.660 -0.001 0.000 0.309 1664 W C 1.945 178.525 176.519 0.102 0.000 1.206 1664 W CA 1.093 58.477 57.345 0.065 0.000 1.284 1664 W CB -0.562 28.912 29.460 0.022 0.000 1.145 1664 W HN 0.005 nan 8.180 nan 0.000 0.502 1665 V N 1.579 121.682 119.914 0.315 0.000 2.392 1665 V HA -0.347 3.773 4.120 -0.001 0.000 0.249 1665 V C 2.540 178.644 176.094 0.016 0.000 1.059 1665 V CA 2.373 64.745 62.300 0.120 0.000 1.051 1665 V CB -1.141 30.841 31.823 0.264 0.000 0.658 1665 V HN 0.296 nan 8.190 nan 0.000 0.455 1666 R N 0.281 120.807 120.500 0.042 0.000 2.073 1666 R HA -0.204 4.135 4.340 -0.001 0.000 0.234 1666 R C 2.278 178.556 176.300 -0.037 0.000 1.134 1666 R CA 2.083 58.194 56.100 0.018 0.000 0.952 1666 R CB -0.237 30.078 30.300 0.025 0.000 0.850 1666 R HN 0.620 nan 8.270 nan 0.000 0.433 1667 E N -0.831 119.313 120.200 -0.093 0.000 2.150 1667 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 1667 E C 1.661 178.153 176.600 -0.179 0.000 0.985 1667 E CA 1.170 57.492 56.400 -0.129 0.000 0.814 1667 E CB -0.165 29.447 29.700 -0.147 0.000 0.752 1667 E HN 0.428 nan 8.360 nan 0.000 0.466 1668 Y N 1.595 121.600 120.300 -0.492 0.000 2.200 1668 Y HA -0.205 4.344 4.550 -0.001 0.000 0.290 1668 Y C 2.621 178.498 175.900 -0.037 0.000 1.137 1668 Y CA 1.944 59.768 58.100 -0.460 0.000 1.163 1668 Y CB -0.256 37.593 38.460 -1.018 0.000 0.988 1668 Y HN 0.045 nan 8.280 nan 0.000 0.518 1669 T N -2.576 111.984 114.554 0.011 0.000 2.985 1669 T HA -0.054 4.296 4.350 -0.001 0.000 0.266 1669 T C 1.767 176.463 174.700 -0.006 0.000 1.076 1669 T CA 1.145 63.264 62.100 0.032 0.000 1.135 1669 T CB -0.192 68.732 68.868 0.093 0.000 0.890 1669 T HN 0.241 nan 8.240 nan 0.000 0.480 1670 K N -0.213 120.171 120.400 -0.027 0.000 2.076 1670 K HA 0.047 4.366 4.320 -0.001 0.000 0.204 1670 K C 2.045 178.599 176.600 -0.077 0.000 1.051 1670 K CA 0.999 57.260 56.287 -0.044 0.000 0.949 1670 K CB -0.324 32.152 32.500 -0.040 0.000 0.726 1670 K HN 0.390 nan 8.250 nan 0.000 0.443 1671 Y N 0.926 121.086 120.300 -0.232 0.000 2.207 1671 Y HA -0.225 4.324 4.550 -0.001 0.000 0.287 1671 Y C 1.560 177.194 175.900 -0.443 0.000 1.156 1671 Y CA 1.621 59.512 58.100 -0.347 0.000 1.182 1671 Y CB 0.132 38.323 38.460 -0.449 0.000 0.979 1671 Y HN 0.161 nan 8.280 nan 0.000 0.521 1672 H N 0.501 119.464 119.070 -0.178 0.000 2.505 1672 H HA 0.082 4.637 4.556 -0.001 0.000 0.289 1672 H C 1.573 176.796 175.328 -0.176 0.000 1.052 1672 H CA 0.710 56.622 56.048 -0.227 0.000 1.156 1672 H CB -0.039 29.564 29.762 -0.264 0.000 1.507 1672 H HN 0.711 nan 8.280 nan 0.000 0.548 1673 E N 0.874 121.024 120.200 -0.083 0.000 2.160 1673 E HA -0.186 4.163 4.350 -0.001 0.000 0.195 1673 E C 1.522 178.080 176.600 -0.070 0.000 0.991 1673 E CA 0.684 57.049 56.400 -0.059 0.000 0.810 1673 E CB 0.094 29.753 29.700 -0.069 0.000 0.742 1673 E HN 0.035 nan 8.360 nan 0.000 0.466 1674 R N 0.605 121.039 120.500 -0.110 0.000 2.148 1674 R HA 0.087 4.426 4.340 -0.001 0.000 0.223 1674 R C 2.338 178.567 176.300 -0.118 0.000 1.088 1674 R CA 0.703 56.736 56.100 -0.111 0.000 0.985 1674 R CB -0.608 29.611 30.300 -0.135 0.000 0.880 1674 R HN 0.364 nan 8.270 nan 0.000 0.451 1675 L N -0.073 121.073 121.223 -0.128 0.000 2.162 1675 L HA 0.030 4.370 4.340 -0.001 0.000 0.205 1675 L C 1.509 178.284 176.870 -0.158 0.000 1.086 1675 L CA 0.701 55.410 54.840 -0.218 0.000 0.778 1675 L CB -0.185 41.718 42.059 -0.260 0.000 0.928 1675 L HN 0.039 nan 8.230 nan 0.000 0.446 1676 L N -0.733 120.473 121.223 -0.028 0.000 2.672 1676 L HA 0.040 4.379 4.340 -0.001 0.000 0.236 1676 L C 1.942 178.840 176.870 0.046 0.000 1.186 1676 L CA -0.206 54.678 54.840 0.075 0.000 0.977 1676 L CB -0.486 41.630 42.059 0.095 0.000 1.203 1676 L HN 0.124 nan 8.230 nan 0.000 0.448 1677 T N 0.474 115.029 114.554 0.003 0.000 2.699 1677 T HA -0.179 4.170 4.350 -0.001 0.000 0.268 1677 T C 2.001 176.711 174.700 0.017 0.000 1.036 1677 T CA 1.789 63.888 62.100 -0.003 0.000 1.147 1677 T CB -0.162 68.690 68.868 -0.027 0.000 0.862 1677 T HN 0.648 nan 8.240 nan 0.000 0.446 1678 G N 0.891 109.712 108.800 0.036 0.000 2.462 1678 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.220 1678 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.220 1678 G C 1.369 176.292 174.900 0.038 0.000 1.121 1678 G CA 0.481 45.604 45.100 0.038 0.000 0.758 1678 G HN 0.481 nan 8.290 nan 0.000 0.559 1679 L N -0.427 120.830 121.223 0.056 0.000 2.446 1679 L HA 0.180 4.520 4.340 -0.001 0.000 0.219 1679 L C 1.348 178.251 176.870 0.054 0.000 1.116 1679 L CA -0.075 54.793 54.840 0.047 0.000 0.844 1679 L CB -0.088 42.006 42.059 0.058 0.000 0.970 1679 L HN -0.029 nan 8.230 nan 0.000 0.457 1680 K N 1.914 122.341 120.400 0.046 0.000 2.430 1680 K HA 0.006 4.326 4.320 -0.001 0.000 0.280 1680 K C 0.813 177.433 176.600 0.033 0.000 1.063 1680 K CA 0.905 57.215 56.287 0.039 0.000 1.071 1680 K CB 0.229 32.739 32.500 0.017 0.000 0.899 1680 K HN 0.297 nan 8.250 nan 0.000 0.473 1681 G N 3.136 111.962 108.800 0.044 0.000 2.305 1681 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.287 1681 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.287 1681 G C 0.092 175.013 174.900 0.034 0.000 1.036 1681 G CA 0.836 45.957 45.100 0.035 0.000 0.887 1681 G HN 0.620 nan 8.290 nan 0.000 0.505 1682 S N -1.125 114.602 115.700 0.044 0.000 2.565 1682 S HA 0.459 4.928 4.470 -0.001 0.000 0.274 1682 S C 1.702 176.311 174.600 0.016 0.000 1.309 1682 S CA 0.105 58.317 58.200 0.020 0.000 1.043 1682 S CB 0.707 63.911 63.200 0.007 0.000 0.939 1682 S HN 0.420 nan 8.310 nan 0.000 0.504 1683 K N 2.879 123.278 120.400 -0.002 0.000 2.288 1683 K HA 0.068 4.388 4.320 -0.001 0.000 0.201 1683 K C 1.903 178.483 176.600 -0.034 0.000 1.048 1683 K CA 0.814 57.097 56.287 -0.006 0.000 0.956 1683 K CB 0.043 32.538 32.500 -0.008 0.000 0.746 1683 K HN 0.517 nan 8.250 nan 0.000 0.461 1684 R N 0.252 120.714 120.500 -0.062 0.000 2.275 1684 R HA 0.068 4.408 4.340 -0.001 0.000 0.199 1684 R C -0.213 175.981 176.300 -0.176 0.000 0.989 1684 R CA 0.130 56.157 56.100 -0.123 0.000 1.016 1684 R CB 0.090 30.311 30.300 -0.132 0.000 0.918 1684 R HN -0.020 nan 8.270 nan 0.000 0.473 1685 L N 1.422 122.573 121.223 -0.120 0.000 2.283 1685 L HA 0.162 4.502 4.340 -0.001 0.000 0.287 1685 L C -0.607 176.195 176.870 -0.113 0.000 1.073 1685 L CA 0.020 54.759 54.840 -0.170 0.000 0.822 1685 L CB 1.696 43.689 42.059 -0.111 0.000 1.186 1685 L HN -0.216 nan 8.230 nan 0.000 0.436 1686 V N 5.163 124.965 119.914 -0.187 0.000 2.334 1686 V HA 0.321 4.440 4.120 -0.001 0.000 0.281 1686 V C -0.202 175.891 176.094 -0.003 0.000 1.016 1686 V CA -0.608 61.690 62.300 -0.002 0.000 0.832 1686 V CB 0.725 32.597 31.823 0.082 0.000 0.999 1686 V HN 0.345 nan 8.190 nan 0.000 0.439 1687 F N 4.915 124.919 119.950 0.090 0.000 2.438 1687 F HA 0.421 4.947 4.527 -0.001 0.000 0.360 1687 F C 0.780 176.669 175.800 0.147 0.000 1.118 1687 F CA -0.365 57.701 58.000 0.109 0.000 1.164 1687 F CB 0.508 39.551 39.000 0.072 0.000 1.131 1687 F HN 0.321 nan 8.300 nan 0.000 0.527 1688 I N 4.773 125.520 120.570 0.295 0.000 2.494 1688 I HA -0.029 4.141 4.170 -0.001 0.000 0.289 1688 I C 0.599 176.869 176.117 0.254 0.000 1.106 1688 I CA 0.229 61.691 61.300 0.269 0.000 1.369 1688 I CB 0.360 38.542 38.000 0.304 0.000 1.410 1688 I HN 0.552 nan 8.210 nan 0.000 0.523 1689 D N 5.274 125.822 120.400 0.247 0.000 2.340 1689 D HA 0.066 4.706 4.640 -0.001 0.000 0.220 1689 D C -0.025 176.354 176.300 0.131 0.000 1.039 1689 D CA 0.468 54.632 54.000 0.274 0.000 0.866 1689 D CB 0.134 41.171 40.800 0.395 0.000 0.913 1689 D HN 0.602 nan 8.370 nan 0.000 0.523 1690 C N -2.241 117.131 119.300 0.119 0.000 2.989 1690 C HA 0.295 4.754 4.460 -0.001 0.000 0.397 1690 C C -2.011 173.070 174.990 0.153 0.000 1.022 1690 C CA -1.512 57.551 59.018 0.075 0.000 1.232 1690 C CB 1.454 29.209 27.740 0.025 0.000 1.638 1690 C HN -0.162 nan 8.230 nan 0.000 0.534 1691 P HA -0.009 nan 4.420 nan 0.000 0.218 1691 P C 1.047 178.471 177.300 0.205 0.000 1.147 1691 P CA 2.009 65.333 63.100 0.373 0.000 0.827 1691 P CB -0.028 31.832 31.700 0.267 0.000 0.778 1692 G N 1.154 110.022 108.800 0.113 0.000 2.389 1692 G HA2 0.319 4.279 3.960 -0.001 0.000 0.287 1692 G HA3 0.319 4.279 3.960 -0.001 0.000 0.287 1692 G C 0.142 175.067 174.900 0.043 0.000 1.126 1692 G CA -0.226 44.908 45.100 0.058 0.000 1.073 1692 G HN 0.102 nan 8.290 nan 0.000 0.429 1714 E N 0.796 120.994 120.200 -0.004 0.000 2.318 1714 E HA 0.243 4.593 4.350 -0.001 0.000 0.265 1714 E C -0.519 176.076 176.600 -0.009 0.000 1.069 1714 E CA -0.744 55.652 56.400 -0.006 0.000 0.893 1714 E CB 0.846 30.544 29.700 -0.004 0.000 1.076 1714 E HN -0.129 nan 8.360 nan 0.000 0.414 1715 D N 1.130 121.523 120.400 -0.013 0.000 2.400 1715 D HA 0.198 4.838 4.640 -0.001 0.000 0.238 1715 D C -0.173 176.109 176.300 -0.029 0.000 1.157 1715 D CA 0.358 54.344 54.000 -0.023 0.000 0.889 1715 D CB 0.553 41.338 40.800 -0.026 0.000 1.199 1715 D HN 0.305 nan 8.370 nan 0.000 0.436 1716 L N 0.724 121.916 121.223 -0.051 0.000 2.371 1716 L HA 0.417 4.756 4.340 -0.001 0.000 0.262 1716 L C 0.133 176.926 176.870 -0.127 0.000 1.006 1716 L CA -0.983 53.816 54.840 -0.068 0.000 0.818 1716 L CB 1.986 44.006 42.059 -0.065 0.000 1.354 1716 L HN -0.025 nan 8.230 nan 0.000 0.415 1717 K N 1.789 122.095 120.400 -0.157 0.000 2.263 1717 K HA 0.515 4.835 4.320 -0.001 0.000 0.272 1717 K C -1.168 175.129 176.600 -0.504 0.000 1.033 1717 K CA -0.515 55.573 56.287 -0.332 0.000 0.884 1717 K CB 1.961 34.297 32.500 -0.274 0.000 1.107 1717 K HN 0.232 nan 8.250 nan 0.000 0.460 1718 V N 4.997 124.543 119.914 -0.613 0.000 2.370 1718 V HA 0.326 4.445 4.120 -0.001 0.000 0.283 1718 V C -0.710 174.896 176.094 -0.812 0.000 1.023 1718 V CA -0.706 61.240 62.300 -0.591 0.000 0.857 1718 V CB 0.338 31.867 31.823 -0.489 0.000 0.985 1718 V HN 0.548 nan 8.190 nan 0.000 0.443 1719 F N 4.364 124.125 119.950 -0.315 0.000 2.293 1719 F HA 0.497 5.024 4.527 -0.001 0.000 0.370 1719 F C 0.809 176.572 175.800 -0.062 0.000 1.090 1719 F CA -0.526 57.315 58.000 -0.265 0.000 1.133 1719 F CB 0.391 39.057 39.000 -0.556 0.000 1.360 1719 F HN 0.497 nan 8.300 nan 0.000 0.489 1720 H N 1.350 120.591 119.070 0.285 0.000 2.544 1720 H HA 0.208 4.763 4.556 -0.001 0.000 0.365 1720 H C 0.569 176.070 175.328 0.290 0.000 1.268 1720 H CA -0.673 55.508 56.048 0.223 0.000 1.400 1720 H CB 0.535 30.368 29.762 0.117 0.000 1.538 1720 H HN 0.544 nan 8.280 nan 0.000 0.597 1721 N N -1.722 117.175 118.700 0.328 0.000 2.725 1721 N HA -0.179 4.560 4.740 -0.001 0.000 0.249 1721 N C -0.586 175.052 175.510 0.213 0.000 1.103 1721 N CA 0.587 53.752 53.050 0.193 0.000 0.707 1721 N CB -0.778 37.769 38.487 0.100 0.000 1.043 1721 N HN 0.689 nan 8.380 nan 0.000 0.553 1722 A N -0.128 122.897 122.820 0.342 0.000 2.272 1722 A HA 0.705 5.024 4.320 -0.001 0.000 0.275 1722 A C 0.128 177.863 177.584 0.251 0.000 1.096 1722 A CA -0.218 52.039 52.037 0.365 0.000 0.822 1722 A CB 0.723 19.936 19.000 0.355 0.000 1.088 1722 A HN 0.265 nan 8.150 nan 0.000 0.495 1723 L N 0.806 122.183 121.223 0.257 0.000 2.404 1723 L HA 0.370 4.710 4.340 -0.001 0.000 0.272 1723 L C -0.195 176.808 176.870 0.222 0.000 0.980 1723 L CA -0.417 54.539 54.840 0.194 0.000 0.836 1723 L CB 1.577 43.705 42.059 0.115 0.000 1.238 1723 L HN 0.830 nan 8.230 nan 0.000 0.408 1724 K N 4.448 124.972 120.400 0.207 0.000 2.285 1724 K HA 0.346 4.665 4.320 -0.001 0.000 0.286 1724 K C -1.042 175.524 176.600 -0.057 0.000 1.072 1724 K CA -0.713 55.614 56.287 0.068 0.000 0.913 1724 K CB 0.703 33.303 32.500 0.166 0.000 1.067 1724 K HN 0.358 nan 8.250 nan 0.000 0.479 1725 L N 4.137 125.259 121.223 -0.168 0.000 2.281 1725 L HA 0.384 4.723 4.340 -0.001 0.000 0.285 1725 L C 0.249 177.046 176.870 -0.121 0.000 1.074 1725 L CA 0.471 55.238 54.840 -0.123 0.000 0.817 1725 L CB 0.749 42.730 42.059 -0.129 0.000 1.168 1725 L HN 0.876 nan 8.230 nan 0.000 0.434 1726 A N 1.867 124.651 122.820 -0.060 0.000 3.613 1726 A HA 0.378 4.698 4.320 -0.001 0.000 0.276 1726 A C 0.904 178.506 177.584 0.030 0.000 1.115 1726 A CA -0.123 51.901 52.037 -0.022 0.000 0.652 1726 A CB -0.077 18.921 19.000 -0.004 0.000 1.498 1726 A HN 0.660 nan 8.150 nan 0.000 0.710 1727 H N -0.025 119.021 119.070 -0.039 0.000 2.289 1727 H HA 0.009 4.564 4.556 -0.001 0.000 0.296 1727 H C 0.354 175.666 175.328 -0.027 0.000 1.091 1727 H CA 2.592 58.621 56.048 -0.032 0.000 1.274 1727 H CB 0.070 29.815 29.762 -0.029 0.000 1.364 1727 H HN 0.343 nan 8.280 nan 0.000 0.490 1728 K N 1.368 121.707 120.400 -0.102 0.000 2.450 1728 K HA 0.192 4.511 4.320 -0.001 0.000 0.257 1728 K C -1.512 175.056 176.600 -0.054 0.000 0.953 1728 K CA -0.810 55.393 56.287 -0.140 0.000 0.844 1728 K CB 0.913 33.325 32.500 -0.146 0.000 1.103 1728 K HN 0.115 nan 8.250 nan 0.000 0.429 1729 D N 1.844 122.215 120.400 -0.049 0.000 2.419 1729 D HA 0.096 4.736 4.640 -0.001 0.000 0.236 1729 D C -0.238 176.066 176.300 0.006 0.000 1.165 1729 D CA 0.564 54.553 54.000 -0.018 0.000 0.882 1729 D CB 0.712 41.503 40.800 -0.015 0.000 1.201 1729 D HN 0.640 nan 8.370 nan 0.000 0.443 1730 T N -2.085 112.492 114.554 0.038 0.000 2.952 1730 T HA 0.375 4.725 4.350 -0.001 0.000 0.305 1730 T C -0.147 174.616 174.700 0.105 0.000 1.064 1730 T CA -1.190 60.948 62.100 0.063 0.000 1.008 1730 T CB 1.621 70.531 68.868 0.069 0.000 1.078 1730 T HN 0.093 nan 8.240 nan 0.000 0.459 1731 K N 1.772 122.234 120.400 0.104 0.000 2.451 1731 K HA 0.456 4.775 4.320 -0.001 0.000 0.280 1731 K C 0.183 176.882 176.600 0.164 0.000 1.020 1731 K CA -0.334 56.031 56.287 0.129 0.000 1.008 1731 K CB 0.529 33.094 32.500 0.110 0.000 0.917 1731 K HN 0.653 nan 8.250 nan 0.000 0.478 1732 V N -1.106 118.924 119.914 0.192 0.000 3.114 1732 V HA 0.524 4.643 4.120 -0.001 0.000 0.308 1732 V C -0.650 175.564 176.094 0.201 0.000 1.168 1732 V CA -0.979 61.441 62.300 0.199 0.000 1.015 1732 V CB 2.257 34.223 31.823 0.237 0.000 1.050 1732 V HN 0.583 nan 8.190 nan 0.000 0.433 1733 S N 2.499 118.307 115.700 0.179 0.000 2.475 1733 S HA 0.759 5.228 4.470 -0.001 0.000 0.298 1733 S C -0.417 174.231 174.600 0.081 0.000 1.119 1733 S CA -0.464 57.849 58.200 0.188 0.000 1.085 1733 S CB 1.195 64.552 63.200 0.262 0.000 1.028 1733 S HN 0.687 nan 8.310 nan 0.000 0.489 1734 I N 3.223 123.828 120.570 0.058 0.000 2.359 1734 I HA 0.304 4.473 4.170 -0.001 0.000 0.284 1734 I C -0.270 175.901 176.117 0.090 0.000 1.018 1734 I CA -0.407 60.901 61.300 0.015 0.000 1.173 1734 I CB 0.918 38.872 38.000 -0.076 0.000 1.326 1734 I HN 0.337 nan 8.210 nan 0.000 0.462 1735 K N 6.051 126.475 120.400 0.040 0.000 2.316 1735 K HA 0.513 4.832 4.320 -0.001 0.000 0.267 1735 K C -0.910 175.717 176.600 0.045 0.000 1.025 1735 K CA -0.623 55.671 56.287 0.011 0.000 0.896 1735 K CB 2.332 34.824 32.500 -0.014 0.000 1.124 1735 K HN 0.286 nan 8.250 nan 0.000 0.451 1736 V N 3.164 123.114 119.914 0.059 0.000 2.318 1736 V HA 0.270 4.390 4.120 -0.001 0.000 0.271 1736 V C 0.766 176.883 176.094 0.038 0.000 1.030 1736 V CA -0.574 61.770 62.300 0.074 0.000 0.844 1736 V CB 0.991 32.888 31.823 0.123 0.000 1.015 1736 V HN 0.953 nan 8.190 nan 0.000 0.460 1737 G N 2.914 111.740 108.800 0.043 0.000 2.543 1737 G HA2 0.323 4.283 3.960 -0.001 0.000 0.267 1737 G HA3 0.323 4.283 3.960 -0.001 0.000 0.267 1737 G C 0.879 175.811 174.900 0.053 0.000 1.406 1737 G CA -0.005 45.115 45.100 0.032 0.000 1.048 1737 G HN 0.533 nan 8.290 nan 0.000 0.548 1738 S N -1.485 114.244 115.700 0.048 0.000 2.503 1738 S HA 0.036 4.506 4.470 -0.001 0.000 0.217 1738 S C 2.022 176.666 174.600 0.072 0.000 0.999 1738 S CA 1.287 59.531 58.200 0.073 0.000 0.914 1738 S CB 0.104 63.339 63.200 0.060 0.000 0.782 1738 S HN 0.834 nan 8.310 nan 0.000 0.520 1739 T N -2.223 112.359 114.554 0.046 0.000 3.041 1739 T HA 0.724 5.073 4.350 -0.001 0.000 0.276 1739 T C 0.047 174.765 174.700 0.030 0.000 0.948 1739 T CA 0.279 62.396 62.100 0.028 0.000 0.885 1739 T CB 0.642 69.496 68.868 -0.024 0.000 1.175 1739 T HN 0.222 nan 8.240 nan 0.000 0.529 1740 A N 0.404 123.264 122.820 0.066 0.000 2.599 1740 A HA 0.771 5.090 4.320 -0.001 0.000 0.290 1740 A C -1.782 175.874 177.584 0.121 0.000 1.101 1740 A CA -0.747 51.367 52.037 0.129 0.000 0.674 1740 A CB 1.609 20.715 19.000 0.176 0.000 1.277 1740 A HN 0.382 nan 8.150 nan 0.000 0.419 1741 V N 1.012 121.021 119.914 0.159 0.000 2.588 1741 V HA 0.494 4.613 4.120 -0.001 0.000 0.304 1741 V C -0.556 175.610 176.094 0.120 0.000 1.042 1741 V CA -0.429 61.959 62.300 0.147 0.000 0.877 1741 V CB 1.548 33.487 31.823 0.194 0.000 0.996 1741 V HN 0.882 nan 8.190 nan 0.000 0.425 1742 Q N 2.516 122.355 119.800 0.065 0.000 2.316 1742 Q HA 0.674 5.014 4.340 -0.001 0.000 0.264 1742 Q C -0.744 175.274 176.000 0.031 0.000 0.987 1742 Q CA -0.749 55.062 55.803 0.014 0.000 0.852 1742 Q CB 2.853 31.596 28.738 0.009 0.000 1.287 1742 Q HN 0.769 nan 8.270 nan 0.000 0.448 1743 V N -0.070 119.863 119.914 0.033 0.000 2.334 1743 V HA 0.559 4.679 4.120 -0.001 0.000 0.281 1743 V C -0.588 175.555 176.094 0.080 0.000 1.016 1743 V CA -0.343 61.996 62.300 0.066 0.000 0.832 1743 V CB 1.344 33.257 31.823 0.150 0.000 0.999 1743 V HN 0.660 nan 8.190 nan 0.000 0.439 1744 T N 4.604 119.206 114.554 0.081 0.000 2.758 1744 T HA 0.447 4.797 4.350 -0.001 0.000 0.285 1744 T C 0.442 175.221 174.700 0.131 0.000 0.981 1744 T CA -0.038 62.114 62.100 0.087 0.000 0.965 1744 T CB 1.025 69.923 68.868 0.050 0.000 0.927 1744 T HN 1.156 nan 8.240 nan 0.000 0.448 1745 S N 2.117 117.920 115.700 0.171 0.000 2.537 1745 S HA 0.300 4.769 4.470 -0.001 0.000 0.286 1745 S C 1.284 176.039 174.600 0.258 0.000 1.299 1745 S CA -0.486 57.848 58.200 0.223 0.000 1.067 1745 S CB 0.774 64.120 63.200 0.243 0.000 0.864 1745 S HN 0.813 nan 8.310 nan 0.000 0.494 1746 A N 2.339 125.289 122.820 0.216 0.000 2.195 1746 A HA 0.240 4.559 4.320 -0.001 0.000 0.210 1746 A C 0.780 178.549 177.584 0.310 0.000 1.165 1746 A CA 0.194 52.343 52.037 0.187 0.000 0.806 1746 A CB -0.347 18.726 19.000 0.121 0.000 0.847 1746 A HN 0.978 nan 8.150 nan 0.000 0.482 1747 E N -0.546 119.834 120.200 0.299 0.000 2.340 1747 E HA 0.554 4.903 4.350 -0.001 0.000 0.273 1747 E C -1.014 175.588 176.600 0.002 0.000 0.891 1747 E CA -1.124 55.392 56.400 0.193 0.000 0.757 1747 E CB 1.117 30.870 29.700 0.088 0.000 1.231 1747 E HN 0.185 nan 8.360 nan 0.000 0.439 1748 R N 0.583 120.925 120.500 -0.263 0.000 2.734 1748 R HA 0.258 4.597 4.340 -0.001 0.000 0.266 1748 R C -0.106 176.058 176.300 -0.226 0.000 1.044 1748 R CA 0.308 56.129 56.100 -0.464 0.000 1.128 1748 R CB 0.938 30.932 30.300 -0.509 0.000 1.010 1748 R HN 0.619 nan 8.270 nan 0.000 0.461 1749 T N 0.422 114.842 114.554 -0.223 0.000 2.903 1749 T HA 0.219 4.568 4.350 -0.001 0.000 0.299 1749 T C -1.101 173.497 174.700 -0.170 0.000 1.093 1749 T CA -0.920 61.097 62.100 -0.139 0.000 1.002 1749 T CB 1.306 70.131 68.868 -0.071 0.000 1.127 1749 T HN 0.473 nan 8.240 nan 0.000 0.488 1750 K N 2.866 123.189 120.400 -0.127 0.000 2.349 1750 K HA 0.552 4.871 4.320 -0.001 0.000 0.288 1750 K C -1.315 175.202 176.600 -0.139 0.000 1.058 1750 K CA -0.329 55.877 56.287 -0.136 0.000 0.953 1750 K CB 0.237 32.684 32.500 -0.088 0.000 0.997 1750 K HN 0.384 nan 8.250 nan 0.000 0.477 1751 V N 6.779 126.567 119.914 -0.209 0.000 2.567 1751 V HA 0.171 4.291 4.120 -0.001 0.000 0.298 1751 V C 0.131 176.147 176.094 -0.129 0.000 1.047 1751 V CA -0.869 61.325 62.300 -0.177 0.000 0.880 1751 V CB 1.381 33.046 31.823 -0.263 0.000 1.009 1751 V HN 0.927 nan 8.190 nan 0.000 0.429 1752 L N 4.977 126.199 121.223 -0.002 0.000 3.742 1752 L HA -0.291 4.048 4.340 -0.001 0.000 0.431 1752 L C 1.435 178.321 176.870 0.027 0.000 1.220 1752 L CA 0.991 55.866 54.840 0.059 0.000 0.863 1752 L CB -1.156 41.016 42.059 0.187 0.000 1.751 1752 L HN 1.255 nan 8.230 nan 0.000 0.922 1753 G N -1.367 107.417 108.800 -0.027 0.000 2.179 1753 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.260 1753 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.260 1753 G C 0.155 175.018 174.900 -0.061 0.000 0.977 1753 G CA 0.587 45.668 45.100 -0.032 0.000 0.641 1753 G HN 0.531 nan 8.290 nan 0.000 0.533 1754 Q N 0.095 119.819 119.800 -0.127 0.000 2.345 1754 Q HA 0.611 4.950 4.340 -0.001 0.000 0.268 1754 Q C -0.646 175.186 176.000 -0.279 0.000 1.054 1754 Q CA -0.557 55.135 55.803 -0.184 0.000 0.835 1754 Q CB 1.922 30.546 28.738 -0.190 0.000 1.339 1754 Q HN 0.186 nan 8.270 nan 0.000 0.447 1755 S N 1.583 117.144 115.700 -0.231 0.000 2.448 1755 S HA 0.385 4.855 4.470 -0.001 0.000 0.279 1755 S C -0.063 174.320 174.600 -0.361 0.000 1.195 1755 S CA -0.609 57.430 58.200 -0.269 0.000 1.051 1755 S CB 0.197 63.269 63.200 -0.212 0.000 0.948 1755 S HN 0.445 nan 8.310 nan 0.000 0.493 1756 V N 0.774 120.433 119.914 -0.425 0.000 3.141 1756 V HA 0.784 4.903 4.120 -0.001 0.000 0.312 1756 V C -1.201 174.654 176.094 -0.399 0.000 1.157 1756 V CA -1.262 60.790 62.300 -0.412 0.000 1.041 1756 V CB 1.233 32.756 31.823 -0.499 0.000 1.071 1756 V HN 0.516 nan 8.190 nan 0.000 0.441 1757 F N 1.410 121.344 119.950 -0.026 0.000 2.399 1757 F HA 0.769 5.295 4.527 -0.001 0.000 0.334 1757 F C 0.189 175.998 175.800 0.014 0.000 1.097 1757 F CA -0.657 57.344 58.000 0.002 0.000 1.076 1757 F CB 1.489 40.501 39.000 0.019 0.000 1.162 1757 F HN 0.368 nan 8.300 nan 0.000 0.495 1758 L N 2.581 123.937 121.223 0.221 0.000 2.330 1758 L HA 0.481 4.821 4.340 -0.001 0.000 0.271 1758 L C -0.350 176.587 176.870 0.111 0.000 1.013 1758 L CA -0.764 54.158 54.840 0.138 0.000 0.816 1758 L CB 1.794 43.920 42.059 0.112 0.000 1.287 1758 L HN 0.608 nan 8.230 nan 0.000 0.435 1759 N N 1.256 119.989 118.700 0.055 0.000 2.609 1759 N HA 0.161 4.901 4.740 -0.001 0.000 0.268 1759 N C -1.601 173.886 175.510 -0.038 0.000 1.106 1759 N CA -0.439 52.616 53.050 0.008 0.000 0.823 1759 N CB 1.269 39.738 38.487 -0.031 0.000 1.263 1759 N HN 0.648 nan 8.380 nan 0.000 0.533 1760 D N 3.129 123.489 120.400 -0.067 0.000 2.302 1760 D HA 0.338 4.978 4.640 -0.001 0.000 0.248 1760 D C 0.212 176.274 176.300 -0.395 0.000 1.094 1760 D CA 0.208 54.056 54.000 -0.252 0.000 0.897 1760 D CB 2.107 42.748 40.800 -0.265 0.000 1.200 1760 D HN 0.466 nan 8.370 nan 0.000 0.429 1761 I N 2.150 122.411 120.570 -0.515 0.000 2.439 1761 I HA 0.195 4.364 4.170 -0.001 0.000 0.285 1761 I C -1.091 174.794 176.117 -0.387 0.000 1.021 1761 I CA -0.792 60.321 61.300 -0.311 0.000 1.091 1761 I CB 1.023 39.013 38.000 -0.016 0.000 1.242 1761 I HN 0.191 nan 8.210 nan 0.000 0.439 1762 Y N 5.409 125.759 120.300 0.084 0.000 2.388 1762 Y HA 0.424 4.973 4.550 -0.001 0.000 0.328 1762 Y C -0.039 175.935 175.900 0.123 0.000 0.963 1762 Y CA -0.890 57.235 58.100 0.041 0.000 1.240 1762 Y CB 0.816 39.299 38.460 0.039 0.000 1.118 1762 Y HN 0.384 nan 8.280 nan 0.000 0.484 1763 Y N 0.764 121.142 120.300 0.129 0.000 2.578 1763 Y HA 0.026 4.576 4.550 -0.001 0.000 0.339 1763 Y C 1.532 177.357 175.900 -0.124 0.000 1.231 1763 Y CA -0.412 57.663 58.100 -0.042 0.000 1.461 1763 Y CB 0.883 39.274 38.460 -0.115 0.000 1.323 1763 Y HN 0.815 nan 8.280 nan 0.000 0.590 1764 A N 1.264 124.063 122.820 -0.035 0.000 2.076 1764 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 1764 A C 2.113 179.364 177.584 -0.555 0.000 1.160 1764 A CA 1.795 53.723 52.037 -0.181 0.000 0.653 1764 A CB -0.896 18.052 19.000 -0.086 0.000 0.801 1764 A HN 0.791 nan 8.150 nan 0.000 0.455 1765 S N -0.824 114.333 115.700 -0.905 0.000 2.555 1765 S HA -0.016 4.453 4.470 -0.001 0.000 0.230 1765 S C 1.186 175.445 174.600 -0.569 0.000 0.978 1765 S CA 1.036 58.398 58.200 -1.397 0.000 0.934 1765 S CB -0.140 62.396 63.200 -1.106 0.000 0.766 1765 S HN 0.706 nan 8.310 nan 0.000 0.533 1766 E N -0.010 120.029 120.200 -0.269 0.000 2.447 1766 E HA 0.253 4.603 4.350 -0.001 0.000 0.204 1766 E C -0.634 175.900 176.600 -0.109 0.000 0.977 1766 E CA -0.209 56.118 56.400 -0.121 0.000 0.950 1766 E CB 0.172 29.865 29.700 -0.013 0.000 0.975 1766 E HN 0.452 nan 8.360 nan 0.000 0.496 1767 I N 2.581 123.083 120.570 -0.114 0.000 2.460 1767 I HA -0.053 4.117 4.170 -0.001 0.000 0.297 1767 I C 1.185 177.268 176.117 -0.057 0.000 1.139 1767 I CA 0.652 61.907 61.300 -0.076 0.000 1.340 1767 I CB 0.292 38.270 38.000 -0.037 0.000 1.444 1767 I HN 0.018 nan 8.210 nan 0.000 0.557 1768 E N 3.787 123.960 120.200 -0.044 0.000 2.051 1768 E HA -0.048 4.301 4.350 -0.001 0.000 0.189 1768 E C 0.659 177.262 176.600 0.005 0.000 0.979 1768 E CA 0.789 57.180 56.400 -0.015 0.000 0.803 1768 E CB 0.387 30.079 29.700 -0.014 0.000 0.761 1768 E HN 0.664 nan 8.360 nan 0.000 0.451 1769 E N -0.004 120.198 120.200 0.004 0.000 2.383 1769 E HA 0.423 4.772 4.350 -0.001 0.000 0.275 1769 E C -1.809 174.814 176.600 0.039 0.000 0.918 1769 E CA -0.701 55.712 56.400 0.022 0.000 0.764 1769 E CB 1.983 31.695 29.700 0.020 0.000 1.252 1769 E HN -0.047 nan 8.360 nan 0.000 0.449 1770 I N 3.821 124.425 120.570 0.056 0.000 2.563 1770 I HA 0.302 4.471 4.170 -0.001 0.000 0.281 1770 I C -1.800 174.374 176.117 0.096 0.000 1.110 1770 I CA -0.456 60.902 61.300 0.097 0.000 1.073 1770 I CB 0.862 38.904 38.000 0.071 0.000 1.215 1770 I HN 0.608 nan 8.210 nan 0.000 0.460 1771 C N 7.531 126.909 119.300 0.129 0.000 2.303 1771 C HA 0.682 5.141 4.460 -0.001 0.000 0.326 1771 C C -0.376 174.706 174.990 0.154 0.000 1.285 1771 C CA -0.754 58.327 59.018 0.105 0.000 1.675 1771 C CB 0.584 28.367 27.740 0.072 0.000 2.289 1771 C HN 0.761 nan 8.230 nan 0.000 0.512 1772 L N 7.327 128.613 121.223 0.105 0.000 2.295 1772 L HA 0.334 4.673 4.340 -0.001 0.000 0.288 1772 L C 0.730 177.657 176.870 0.096 0.000 1.079 1772 L CA 0.460 55.368 54.840 0.115 0.000 0.830 1772 L CB 1.047 43.132 42.059 0.044 0.000 1.200 1772 L HN 0.713 nan 8.230 nan 0.000 0.438 1773 V N 3.416 123.400 119.914 0.117 0.000 2.407 1773 V HA 0.023 4.142 4.120 -0.001 0.000 0.245 1773 V C 0.519 176.650 176.094 0.061 0.000 1.041 1773 V CA 1.642 63.986 62.300 0.074 0.000 1.040 1773 V CB -0.844 31.015 31.823 0.060 0.000 0.671 1773 V HN 0.992 nan 8.190 nan 0.000 0.455 1774 D N -2.832 117.613 120.400 0.075 0.000 2.851 1774 D HA 0.104 4.743 4.640 -0.001 0.000 0.339 1774 D C 0.746 177.085 176.300 0.065 0.000 1.347 1774 D CA -0.353 53.682 54.000 0.058 0.000 0.888 1774 D CB 0.605 41.433 40.800 0.047 0.000 1.431 1774 D HN -0.085 nan 8.370 nan 0.000 0.509 1775 E N -0.876 119.355 120.200 0.051 0.000 2.209 1775 E HA -0.188 4.161 4.350 -0.001 0.000 0.196 1775 E C -0.098 176.543 176.600 0.068 0.000 0.993 1775 E CA 1.478 57.907 56.400 0.048 0.000 0.819 1775 E CB -0.134 29.589 29.700 0.037 0.000 0.745 1775 E HN 0.447 nan 8.360 nan 0.000 0.477 1776 N N 0.088 118.839 118.700 0.085 0.000 2.622 1776 N HA 0.101 4.840 4.740 -0.001 0.000 0.304 1776 N C -1.272 174.328 175.510 0.150 0.000 1.844 1776 N CA -0.396 52.725 53.050 0.119 0.000 0.886 1776 N CB 0.708 39.248 38.487 0.088 0.000 1.366 1776 N HN 0.068 nan 8.380 nan 0.000 0.491 1777 Q N 0.463 120.373 119.800 0.185 0.000 2.479 1777 Q HA 0.548 4.888 4.340 -0.001 0.000 0.276 1777 Q C -2.001 174.173 176.000 0.290 0.000 0.989 1777 Q CA -0.888 55.026 55.803 0.186 0.000 0.864 1777 Q CB 1.861 30.649 28.738 0.084 0.000 1.444 1777 Q HN 0.245 nan 8.270 nan 0.000 0.388 1778 F N -1.183 118.808 119.950 0.069 0.000 2.770 1778 F HA 0.731 5.257 4.527 -0.001 0.000 0.313 1778 F C -1.434 174.412 175.800 0.077 0.000 1.154 1778 F CA -0.484 57.552 58.000 0.060 0.000 0.923 1778 F CB 1.289 40.319 39.000 0.049 0.000 1.301 1778 F HN 0.465 nan 8.300 nan 0.000 0.449 1779 T N 0.746 115.342 114.554 0.071 0.000 2.932 1779 T HA 0.795 5.144 4.350 -0.001 0.000 0.289 1779 T C -1.754 173.023 174.700 0.129 0.000 1.039 1779 T CA -0.757 61.307 62.100 -0.059 0.000 1.024 1779 T CB 1.869 70.713 68.868 -0.042 0.000 1.090 1779 T HN 1.151 nan 8.240 nan 0.000 0.496 1780 L N 2.518 123.766 121.223 0.042 0.000 2.491 1780 L HA 0.561 4.901 4.340 -0.001 0.000 0.267 1780 L C -0.029 176.821 176.870 -0.033 0.000 0.971 1780 L CA -0.207 54.691 54.840 0.095 0.000 0.857 1780 L CB 1.957 44.151 42.059 0.225 0.000 1.226 1780 L HN 1.083 nan 8.230 nan 0.000 0.408 1781 T N 3.549 118.082 114.554 -0.035 0.000 2.728 1781 T HA 0.581 4.931 4.350 -0.001 0.000 0.296 1781 T C 0.041 174.678 174.700 -0.105 0.000 0.940 1781 T CA -0.616 61.444 62.100 -0.066 0.000 1.013 1781 T CB 0.375 69.224 68.868 -0.033 0.000 0.912 1781 T HN 0.335 nan 8.240 nan 0.000 0.484 1782 I N 3.211 123.689 120.570 -0.153 0.000 2.365 1782 I HA 0.409 4.578 4.170 -0.001 0.000 0.291 1782 I C 1.189 177.253 176.117 -0.089 0.000 1.004 1782 I CA -1.094 60.098 61.300 -0.180 0.000 1.311 1782 I CB 0.386 38.209 38.000 -0.295 0.000 1.401 1782 I HN 0.917 nan 8.210 nan 0.000 0.491 1783 A N 5.276 128.053 122.820 -0.072 0.000 2.565 1783 A HA 0.048 4.367 4.320 -0.001 0.000 0.237 1783 A C 1.184 178.744 177.584 -0.040 0.000 1.053 1783 A CA 0.559 52.569 52.037 -0.045 0.000 0.755 1783 A CB -0.457 18.517 19.000 -0.044 0.000 0.980 1783 A HN 0.937 nan 8.150 nan 0.000 0.506 1784 N N -0.868 117.818 118.700 -0.024 0.000 2.863 1784 N HA -0.176 4.563 4.740 -0.001 0.000 0.245 1784 N C -0.406 175.102 175.510 -0.003 0.000 1.001 1784 N CA 2.089 55.128 53.050 -0.018 0.000 0.901 1784 N CB -1.293 37.169 38.487 -0.042 0.000 1.124 1784 N HN 0.841 nan 8.380 nan 0.000 0.582 1785 Q N -1.307 118.493 119.800 0.001 0.000 2.290 1785 Q HA 0.518 4.857 4.340 -0.001 0.000 0.269 1785 Q C 1.299 177.311 176.000 0.020 0.000 1.016 1785 Q CA -0.263 55.559 55.803 0.033 0.000 0.754 1785 Q CB 1.399 30.164 28.738 0.045 0.000 1.247 1785 Q HN 0.211 nan 8.270 nan 0.000 0.451 1786 G N 2.145 110.964 108.800 0.033 0.000 2.877 1786 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.211 1786 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.211 1786 G C 0.353 175.252 174.900 -0.002 0.000 1.367 1786 G CA 0.633 45.742 45.100 0.015 0.000 0.807 1786 G HN 0.526 nan 8.290 nan 0.000 0.666 1787 T N 3.801 118.353 114.554 -0.004 0.000 2.834 1787 T HA 0.415 4.764 4.350 -0.001 0.000 0.298 1787 T C -1.973 172.700 174.700 -0.045 0.000 0.966 1787 T CA -0.717 61.368 62.100 -0.025 0.000 1.141 1787 T CB 1.499 70.351 68.868 -0.027 0.000 0.905 1787 T HN 0.216 nan 8.240 nan 0.000 0.535 1788 P HA 0.222 nan 4.420 nan 0.000 0.271 1788 P C -0.760 176.456 177.300 -0.139 0.000 1.218 1788 P CA -0.670 62.379 63.100 -0.086 0.000 0.780 1788 P CB 0.521 32.179 31.700 -0.069 0.000 0.901 1789 L N 1.726 122.841 121.223 -0.181 0.000 2.371 1789 L HA 0.431 4.771 4.340 -0.001 0.000 0.272 1789 L C 1.172 177.728 176.870 -0.524 0.000 1.124 1789 L CA 0.520 55.151 54.840 -0.349 0.000 0.816 1789 L CB 0.440 42.333 42.059 -0.277 0.000 1.129 1789 L HN 0.421 nan 8.230 nan 0.000 0.448 1790 T N 2.996 117.095 114.554 -0.760 0.000 2.848 1790 T HA 0.735 5.084 4.350 -0.001 0.000 0.285 1790 T C -0.927 173.197 174.700 -0.961 0.000 0.995 1790 T CA -0.276 61.413 62.100 -0.685 0.000 0.970 1790 T CB 0.211 68.864 68.868 -0.360 0.000 0.976 1790 T HN 0.185 nan 8.240 nan 0.000 0.441 1791 F N 3.107 122.739 119.950 -0.530 0.000 2.593 1791 F HA 0.714 5.241 4.527 -0.001 0.000 0.320 1791 F C 0.244 175.919 175.800 -0.208 0.000 1.060 1791 F CA -1.193 56.565 58.000 -0.403 0.000 0.940 1791 F CB 2.381 41.041 39.000 -0.566 0.000 1.268 1791 F HN 0.232 nan 8.300 nan 0.000 0.475 1792 M N 1.503 121.219 119.600 0.194 0.000 2.464 1792 M HA 0.467 4.946 4.480 -0.001 0.000 0.308 1792 M C -1.628 174.845 176.300 0.289 0.000 1.127 1792 M CA -0.552 54.863 55.300 0.193 0.000 0.913 1792 M CB 2.716 35.380 32.600 0.106 0.000 1.689 1792 M HN 0.850 nan 8.290 nan 0.000 0.445 1793 H N 0.007 119.164 119.070 0.146 0.000 3.114 1793 H HA 0.084 4.639 4.556 -0.001 0.000 0.325 1793 H C -0.082 175.296 175.328 0.084 0.000 1.206 1793 H CA -0.312 55.807 56.048 0.119 0.000 1.316 1793 H CB 1.504 31.336 29.762 0.117 0.000 1.981 1793 H HN 0.702 nan 8.280 nan 0.000 0.527 1794 Q N 1.311 120.982 119.800 -0.214 0.000 2.133 1794 Q HA -0.132 4.207 4.340 -0.001 0.000 0.208 1794 Q C 0.101 176.203 176.000 0.170 0.000 0.991 1794 Q CA 2.204 57.992 55.803 -0.024 0.000 0.867 1794 Q CB 0.245 28.916 28.738 -0.112 0.000 0.911 1794 Q HN 0.599 nan 8.270 nan 0.000 0.417 1795 E N -0.803 119.668 120.200 0.452 0.000 2.663 1795 E HA 0.108 4.458 4.350 -0.001 0.000 0.240 1795 E C 0.450 177.040 176.600 -0.016 0.000 1.227 1795 E CA -0.136 56.393 56.400 0.215 0.000 1.528 1795 E CB -0.239 29.615 29.700 0.257 0.000 1.472 1795 E HN 0.336 nan 8.360 nan 0.000 0.433 1796 C N 0.545 119.864 119.300 0.031 0.000 2.419 1796 C HA -0.097 4.362 4.460 -0.001 0.000 0.281 1796 C C 2.289 177.153 174.990 -0.211 0.000 1.336 1796 C CA 0.652 59.622 59.018 -0.080 0.000 1.770 1796 C CB -0.238 27.587 27.740 0.141 0.000 1.929 1796 C HN 0.598 nan 8.230 nan 0.000 0.509 1797 E N 1.058 121.192 120.200 -0.110 0.000 2.031 1797 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 1797 E C 2.413 178.918 176.600 -0.157 0.000 0.994 1797 E CA 1.448 57.784 56.400 -0.107 0.000 0.800 1797 E CB -0.315 29.361 29.700 -0.040 0.000 0.752 1797 E HN 0.668 nan 8.360 nan 0.000 0.447 1798 A N 1.431 124.163 122.820 -0.147 0.000 1.902 1798 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 1798 A C 2.218 179.647 177.584 -0.260 0.000 1.181 1798 A CA 1.118 53.085 52.037 -0.117 0.000 0.623 1798 A CB -0.669 18.346 19.000 0.025 0.000 0.818 1798 A HN 0.129 nan 8.150 nan 0.000 0.443 1799 I N -0.447 119.751 120.570 -0.620 0.000 2.099 1799 I HA -0.241 3.928 4.170 -0.001 0.000 0.239 1799 I C 2.339 178.112 176.117 -0.574 0.000 1.066 1799 I CA 1.457 62.246 61.300 -0.851 0.000 1.324 1799 I CB -0.664 36.617 38.000 -1.198 0.000 1.037 1799 I HN 0.142 nan 8.210 nan 0.000 0.401 1800 V N 0.407 119.942 119.914 -0.631 0.000 2.392 1800 V HA -0.338 3.781 4.120 -0.001 0.000 0.249 1800 V C 2.480 178.439 176.094 -0.224 0.000 1.059 1800 V CA 2.053 64.067 62.300 -0.475 0.000 1.051 1800 V CB -0.726 30.872 31.823 -0.375 0.000 0.658 1800 V HN 0.503 nan 8.190 nan 0.000 0.455 1801 Q N 0.040 119.737 119.800 -0.170 0.000 2.123 1801 Q HA -0.160 4.179 4.340 -0.001 0.000 0.199 1801 Q C 2.443 178.431 176.000 -0.020 0.000 0.966 1801 Q CA 1.783 57.544 55.803 -0.070 0.000 0.845 1801 Q CB -0.052 28.654 28.738 -0.053 0.000 0.907 1801 Q HN 0.825 nan 8.270 nan 0.000 0.439 1802 S N -0.122 115.553 115.700 -0.040 0.000 2.387 1802 S HA -0.092 4.377 4.470 -0.001 0.000 0.226 1802 S C 1.872 176.509 174.600 0.061 0.000 1.026 1802 S CA 0.796 59.007 58.200 0.017 0.000 0.972 1802 S CB -0.418 62.802 63.200 0.033 0.000 0.814 1802 S HN 0.381 nan 8.310 nan 0.000 0.477 1803 I N 1.474 122.039 120.570 -0.009 0.000 2.252 1803 I HA -0.086 4.084 4.170 -0.001 0.000 0.245 1803 I C 2.333 178.474 176.117 0.040 0.000 1.102 1803 I CA 1.161 62.467 61.300 0.010 0.000 1.385 1803 I CB -0.404 37.567 38.000 -0.048 0.000 1.064 1803 I HN 0.269 nan 8.210 nan 0.000 0.414 1804 I N 0.215 120.800 120.570 0.025 0.000 2.361 1804 I HA -0.341 3.829 4.170 -0.001 0.000 0.251 1804 I C 2.691 178.853 176.117 0.076 0.000 1.133 1804 I CA 1.269 62.594 61.300 0.042 0.000 1.413 1804 I CB -0.687 37.328 38.000 0.025 0.000 1.073 1804 I HN 0.404 nan 8.210 nan 0.000 0.424 1805 H N 2.133 121.211 119.070 0.012 0.000 2.353 1805 H HA -0.165 4.391 4.556 -0.001 0.000 0.300 1805 H C 2.288 177.644 175.328 0.047 0.000 1.090 1805 H CA 2.240 58.303 56.048 0.025 0.000 1.327 1805 H CB 0.072 29.844 29.762 0.017 0.000 1.383 1805 H HN 0.506 nan 8.280 nan 0.000 0.508 1806 I N -0.668 119.968 120.570 0.110 0.000 2.500 1806 I HA -0.056 4.113 4.170 -0.001 0.000 0.252 1806 I C 2.635 178.801 176.117 0.081 0.000 1.142 1806 I CA 0.993 62.342 61.300 0.081 0.000 1.451 1806 I CB -0.318 37.762 38.000 0.133 0.000 1.093 1806 I HN -0.034 nan 8.210 nan 0.000 0.430 1807 R N 1.782 122.329 120.500 0.079 0.000 2.096 1807 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 1807 R C 2.000 178.399 176.300 0.164 0.000 1.127 1807 R CA 2.497 58.666 56.100 0.114 0.000 0.968 1807 R CB -1.279 29.063 30.300 0.070 0.000 0.861 1807 R HN 0.423 nan 8.270 nan 0.000 0.440 1808 T N -0.080 114.510 114.554 0.059 0.000 2.770 1808 T HA -0.066 4.284 4.350 -0.001 0.000 0.263 1808 T C 1.728 176.426 174.700 -0.004 0.000 1.039 1808 T CA 1.469 63.580 62.100 0.018 0.000 1.142 1808 T CB -0.274 68.562 68.868 -0.054 0.000 0.868 1808 T HN 0.261 nan 8.240 nan 0.000 0.435 1809 R N -0.469 119.987 120.500 -0.073 0.000 2.127 1809 R HA -0.126 4.213 4.340 -0.001 0.000 0.238 1809 R C 2.095 178.421 176.300 0.042 0.000 1.134 1809 R CA 1.460 57.520 56.100 -0.067 0.000 0.975 1809 R CB -0.322 29.908 30.300 -0.117 0.000 0.865 1809 R HN 0.575 nan 8.270 nan 0.000 0.447 1810 W N 1.056 122.322 121.300 -0.057 0.000 2.441 1810 W HA -0.032 4.628 4.660 -0.000 0.000 0.302 1810 W C 1.434 177.939 176.519 -0.024 0.000 1.191 1810 W CA 1.375 58.702 57.345 -0.029 0.000 1.327 1810 W CB 0.011 29.468 29.460 -0.006 0.000 1.128 1810 W HN 0.077 nan 8.180 nan 0.000 0.522 1811 E N 0.486 120.732 120.200 0.077 0.000 2.118 1811 E HA -0.250 4.100 4.350 -0.001 0.000 0.195 1811 E C 2.124 178.580 176.600 -0.240 0.000 0.992 1811 E CA 1.730 58.037 56.400 -0.155 0.000 0.804 1811 E CB -0.606 29.145 29.700 0.083 0.000 0.741 1811 E HN 0.378 nan 8.360 nan 0.000 0.458 1812 L N 0.854 121.989 121.223 -0.148 0.000 2.201 1812 L HA -0.116 4.224 4.340 -0.001 0.000 0.212 1812 L C 2.477 179.241 176.870 -0.176 0.000 1.105 1812 L CA 1.123 55.884 54.840 -0.133 0.000 0.775 1812 L CB -0.321 41.686 42.059 -0.087 0.000 0.913 1812 L HN 0.151 nan 8.230 nan 0.000 0.440 1813 S N -2.205 113.348 115.700 -0.245 0.000 2.593 1813 S HA 0.058 4.527 4.470 -0.001 0.000 0.217 1813 S C 0.851 175.258 174.600 -0.321 0.000 0.966 1813 S CA -0.345 57.710 58.200 -0.242 0.000 0.914 1813 S CB -0.037 63.039 63.200 -0.207 0.000 0.776 1813 S HN 0.229 nan 8.310 nan 0.000 0.523 1814 Q N 3.120 122.658 119.800 -0.436 0.000 2.293 1814 Q HA 0.406 4.745 4.340 -0.001 0.000 0.251 1814 Q C -2.471 173.387 176.000 -0.236 0.000 0.930 1814 Q CA -2.210 53.341 55.803 -0.421 0.000 0.893 1814 Q CB 0.243 28.622 28.738 -0.599 0.000 1.215 1814 Q HN 0.301 nan 8.270 nan 0.000 0.425 1815 P HA 0.036 nan 4.420 nan 0.000 0.268 1815 P C -0.561 176.683 177.300 -0.093 0.000 1.204 1815 P CA -0.014 63.020 63.100 -0.110 0.000 0.768 1815 P CB 0.797 32.447 31.700 -0.082 0.000 0.842 9006 K N 1.896 122.291 120.400 -0.009 0.000 2.588 9006 K HA 0.642 4.961 4.320 -0.001 0.000 0.250 9006 K C -1.132 175.460 176.600 -0.014 0.000 0.972 9006 K CA -0.842 55.441 56.287 -0.005 0.000 0.821 9006 K CB 1.635 34.136 32.500 0.000 0.000 1.249 9006 K HN 0.625 nan 8.250 nan 0.000 0.442 9007 L N 6.865 128.078 121.223 -0.017 0.000 2.584 9007 L HA 0.140 4.479 4.340 -0.001 0.000 0.272 9007 L C -1.714 175.125 176.870 -0.052 0.000 1.195 9007 L CA -0.638 54.180 54.840 -0.037 0.000 0.920 9007 L CB 0.711 42.745 42.059 -0.042 0.000 1.173 9007 L HN 0.683 nan 8.230 nan 0.000 0.489 9008 P HA -0.212 nan 4.420 nan 0.000 0.214 9008 P C 1.108 178.345 177.300 -0.104 0.000 1.163 9008 P CA 2.125 65.192 63.100 -0.056 0.000 0.889 9008 P CB 0.061 31.732 31.700 -0.049 0.000 0.790 9009 A N -1.290 121.429 122.820 -0.169 0.000 1.344 9009 A HA -0.369 3.950 4.320 -0.001 0.000 0.222 9009 A C 2.133 179.526 177.584 -0.318 0.000 0.364 9009 A CA 2.814 54.636 52.037 -0.358 0.000 1.096 9009 A CB -2.452 16.196 19.000 -0.587 0.000 1.468 9009 A HN 0.390 nan 8.150 nan 0.000 0.722 9010 A N -1.228 121.498 122.820 -0.157 0.000 1.902 9010 A HA 0.032 4.351 4.320 -0.001 0.000 0.217 9010 A C 2.509 180.101 177.584 0.013 0.000 1.181 9010 A CA 3.403 55.447 52.037 0.011 0.000 0.623 9010 A CB -1.393 17.664 19.000 0.096 0.000 0.818 9010 A HN 1.936 nan 8.150 nan 0.000 0.443 9011 T N -1.562 112.988 114.554 -0.006 0.000 2.857 9011 T HA 0.032 4.381 4.350 -0.001 0.000 0.266 9011 T C 1.836 176.527 174.700 -0.014 0.000 1.048 9011 T CA 1.191 63.293 62.100 0.004 0.000 1.139 9011 T CB -0.524 68.342 68.868 -0.003 0.000 0.874 9011 T HN 0.292 nan 8.240 nan 0.000 0.455 9012 L N 1.102 122.297 121.223 -0.046 0.000 2.046 9012 L HA 0.041 4.381 4.340 -0.001 0.000 0.208 9012 L C 3.339 180.185 176.870 -0.040 0.000 1.077 9012 L CA 1.297 56.108 54.840 -0.049 0.000 0.747 9012 L CB -0.846 41.167 42.059 -0.076 0.000 0.896 9012 L HN 0.371 nan 8.230 nan 0.000 0.432 9013 A N -0.150 122.639 122.820 -0.053 0.000 1.969 9013 A HA -0.000 4.319 4.320 -0.001 0.000 0.218 9013 A C 1.432 179.025 177.584 0.014 0.000 1.169 9013 A CA 0.858 52.885 52.037 -0.017 0.000 0.635 9013 A CB -0.387 18.616 19.000 0.005 0.000 0.810 9013 A HN 0.238 nan 8.150 nan 0.000 0.445 9014 L N 0.000 121.237 121.223 0.023 0.000 2.949 9014 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 9014 L CA 0.000 54.861 54.840 0.035 0.000 0.813 9014 L CB 0.000 42.096 42.059 0.062 0.000 0.961 9014 L HN 0.000 nan 8.230 nan 0.000 0.502