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 1dee_1_D DATA FIRST_RESID 1501 DATA SEQUENCE QVQLVESGGG VVQPGKSLRL ScAASGFTFS GYGMHWVRQA PGKGLEWVAL DATA SEQUENCE ISYDESNKYY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcAKVK DATA SEQUENCE FYDPTAPNDY WGQGTLVTVS SGSASAPTLF PLVSCENSNP SSTVAVGcLA DATA SEQUENCE QDFLPDSITF SWKYKNNSDI SSTRGFPSVL RGGKYAATSQ VLLPSKDVAQ DATA SEQUENCE GTNEHVVcKV QHPNGNKEKD VPL 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 1501 Q HA 0.000 nan 4.340 nan 0.000 0.214 1501 Q C 0.000 175.952 176.000 -0.079 0.000 1.003 1501 Q CA 0.000 55.779 55.803 -0.041 0.000 1.022 1501 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 1502 V N 1.794 121.563 119.914 -0.242 0.000 2.529 1502 V HA 0.104 4.225 4.120 0.002 0.000 0.292 1502 V C 0.140 176.143 176.094 -0.153 0.000 1.028 1502 V CA 0.636 62.748 62.300 -0.313 0.000 1.074 1502 V CB 0.820 32.000 31.823 -1.072 0.000 0.958 1502 V HN 0.562 nan 8.190 nan 0.000 0.481 1503 Q N 5.118 124.925 119.800 0.011 0.000 2.304 1503 Q HA 0.678 5.019 4.340 0.002 0.000 0.270 1503 Q C -1.779 174.280 176.000 0.098 0.000 1.035 1503 Q CA -0.689 55.143 55.803 0.048 0.000 0.781 1503 Q CB 1.830 30.592 28.738 0.039 0.000 1.261 1503 Q HN 0.716 nan 8.270 nan 0.000 0.444 1504 L N 3.567 124.847 121.223 0.095 0.000 2.381 1504 L HA 0.690 5.031 4.340 0.002 0.000 0.274 1504 L C -1.132 175.784 176.870 0.077 0.000 0.988 1504 L CA -0.976 53.921 54.840 0.096 0.000 0.824 1504 L CB 2.209 44.324 42.059 0.092 0.000 1.263 1504 L HN 0.372 nan 8.230 nan 0.000 0.410 1505 V N 2.089 122.033 119.914 0.050 0.000 2.482 1505 V HA 0.355 4.476 4.120 0.002 0.000 0.295 1505 V C -0.414 175.713 176.094 0.056 0.000 1.026 1505 V CA -0.726 61.606 62.300 0.053 0.000 0.856 1505 V CB 1.762 33.607 31.823 0.036 0.000 1.001 1505 V HN 0.672 nan 8.190 nan 0.000 0.424 1506 E N 2.478 122.732 120.200 0.090 0.000 2.314 1506 E HA 0.826 5.177 4.350 0.002 0.000 0.262 1506 E C -0.101 176.568 176.600 0.114 0.000 1.093 1506 E CA -0.274 56.214 56.400 0.147 0.000 0.908 1506 E CB 1.552 31.389 29.700 0.228 0.000 1.091 1506 E HN 0.875 nan 8.360 nan 0.000 0.425 1507 S N -1.024 114.752 115.700 0.126 0.000 2.615 1507 S HA 0.675 5.146 4.470 0.002 0.000 0.268 1507 S C 0.450 175.084 174.600 0.056 0.000 1.146 1507 S CA -0.583 57.660 58.200 0.072 0.000 0.818 1507 S CB 1.371 64.601 63.200 0.051 0.000 1.111 1507 S HN 0.992 nan 8.310 nan 0.000 0.465 1508 G N -0.400 108.410 108.800 0.018 0.000 2.201 1508 G HA2 0.076 4.037 3.960 0.002 0.000 0.212 1508 G HA3 0.076 4.037 3.960 0.002 0.000 0.212 1508 G C 0.614 175.483 174.900 -0.052 0.000 0.994 1508 G CA 0.083 45.172 45.100 -0.019 0.000 0.644 1508 G HN 1.618 nan 8.290 nan 0.000 0.508 1509 G N 0.008 108.790 108.800 -0.030 0.000 2.544 1509 G HA2 0.699 4.660 3.960 0.002 0.000 0.242 1509 G HA3 0.699 4.660 3.960 0.002 0.000 0.242 1509 G C 0.521 175.408 174.900 -0.023 0.000 1.247 1509 G CA 0.802 45.882 45.100 -0.033 0.000 0.840 1509 G HN 1.599 nan 8.290 nan 0.000 0.578 1510 G N -1.556 107.232 108.800 -0.018 0.000 2.340 1510 G HA2 0.479 4.440 3.960 0.002 0.000 0.299 1510 G HA3 0.479 4.440 3.960 0.002 0.000 0.299 1510 G C -1.643 173.262 174.900 0.008 0.000 1.291 1510 G CA -0.461 44.635 45.100 -0.008 0.000 0.841 1510 G HN 0.946 nan 8.290 nan 0.000 0.500 1511 V N -0.039 119.884 119.914 0.015 0.000 2.439 1511 V HA 0.730 4.851 4.120 0.002 0.000 0.282 1511 V C -0.157 175.945 176.094 0.014 0.000 1.039 1511 V CA -0.540 61.779 62.300 0.032 0.000 0.913 1511 V CB 1.021 32.873 31.823 0.049 0.000 0.983 1511 V HN 1.057 nan 8.190 nan 0.000 0.460 1512 V N 4.670 124.593 119.914 0.016 0.000 2.932 1512 V HA 0.532 4.653 4.120 0.002 0.000 0.307 1512 V C -0.715 175.385 176.094 0.011 0.000 1.147 1512 V CA -0.552 61.749 62.300 0.002 0.000 0.951 1512 V CB 2.535 34.346 31.823 -0.019 0.000 1.031 1512 V HN 0.936 nan 8.190 nan 0.000 0.426 1513 Q N 5.195 124.998 119.800 0.006 0.000 2.417 1513 Q HA 0.447 4.788 4.340 0.002 0.000 0.241 1513 Q C -2.465 173.541 176.000 0.009 0.000 1.008 1513 Q CA -1.131 54.676 55.803 0.008 0.000 0.901 1513 Q CB 0.576 29.316 28.738 0.003 0.000 1.259 1513 Q HN 0.555 nan 8.270 nan 0.000 0.489 1514 P HA 0.055 nan 4.420 nan 0.000 0.269 1514 P C 0.336 177.643 177.300 0.011 0.000 1.215 1514 P CA 1.056 64.166 63.100 0.017 0.000 0.780 1514 P CB 0.592 32.300 31.700 0.014 0.000 0.898 1515 G N 0.315 109.124 108.800 0.015 0.000 2.320 1515 G HA2 -0.260 3.701 3.960 0.002 0.000 0.242 1515 G HA3 -0.260 3.701 3.960 0.002 0.000 0.242 1515 G C 0.451 175.352 174.900 0.001 0.000 1.033 1515 G CA 0.363 45.468 45.100 0.008 0.000 0.620 1515 G HN 0.514 nan 8.290 nan 0.000 0.517 1516 K N 1.150 121.548 120.400 -0.003 0.000 2.136 1516 K HA 0.737 5.059 4.320 0.002 0.000 0.237 1516 K C 0.634 177.217 176.600 -0.029 0.000 1.048 1516 K CA 0.318 56.595 56.287 -0.017 0.000 0.880 1516 K CB 0.564 33.052 32.500 -0.020 0.000 1.105 1516 K HN 0.306 nan 8.250 nan 0.000 0.507 1517 S N -0.529 115.141 115.700 -0.050 0.000 2.634 1517 S HA 0.779 5.250 4.470 0.002 0.000 0.296 1517 S C -1.443 173.088 174.600 -0.114 0.000 1.104 1517 S CA -0.735 57.415 58.200 -0.084 0.000 0.920 1517 S CB 1.619 64.773 63.200 -0.078 0.000 1.111 1517 S HN 0.303 nan 8.310 nan 0.000 0.493 1518 L N 1.145 122.263 121.223 -0.175 0.000 2.622 1518 L HA 0.639 4.980 4.340 0.002 0.000 0.258 1518 L C -1.402 175.319 176.870 -0.249 0.000 0.996 1518 L CA -0.337 54.386 54.840 -0.194 0.000 0.858 1518 L CB 2.059 43.985 42.059 -0.221 0.000 1.449 1518 L HN 0.744 nan 8.230 nan 0.000 0.411 1519 R N 2.997 123.375 120.500 -0.203 0.000 2.502 1519 R HA 0.692 5.033 4.340 0.002 0.000 0.298 1519 R C -1.848 174.370 176.300 -0.136 0.000 1.018 1519 R CA -0.564 55.423 56.100 -0.189 0.000 0.899 1519 R CB 1.116 31.345 30.300 -0.117 0.000 1.181 1519 R HN 0.692 nan 8.270 nan 0.000 0.444 1520 L N 2.185 123.281 121.223 -0.211 0.000 2.379 1520 L HA 0.515 4.856 4.340 0.002 0.000 0.269 1520 L C -0.044 176.920 176.870 0.156 0.000 1.084 1520 L CA -0.496 54.279 54.840 -0.110 0.000 0.802 1520 L CB 1.969 43.786 42.059 -0.403 0.000 1.175 1520 L HN 0.595 nan 8.230 nan 0.000 0.448 1521 S N 0.108 115.943 115.700 0.225 0.000 2.542 1521 S HA 0.510 4.981 4.470 0.002 0.000 0.293 1521 S C -1.265 173.448 174.600 0.188 0.000 1.089 1521 S CA -0.606 57.696 58.200 0.169 0.000 0.961 1521 S CB 1.978 65.232 63.200 0.090 0.000 1.062 1521 S HN 0.693 nan 8.310 nan 0.000 0.483 1522 c N 3.084 121.704 118.600 0.033 0.000 2.547 1522 c HA 0.775 5.347 4.570 0.002 0.000 0.327 1522 c C 0.032 174.056 174.090 -0.111 0.000 1.076 1522 c CA -0.475 55.841 56.329 -0.021 0.000 1.390 1522 c CB -1.219 41.195 42.510 -0.161 0.000 1.918 1522 c HN 0.967 nan 8.230 nan 0.000 0.438 1523 A N 4.775 127.540 122.820 -0.091 0.000 2.302 1523 A HA 0.750 5.071 4.320 0.002 0.000 0.295 1523 A C 0.437 177.964 177.584 -0.095 0.000 1.235 1523 A CA 0.264 52.211 52.037 -0.150 0.000 0.876 1523 A CB 0.389 19.325 19.000 -0.107 0.000 1.133 1523 A HN 1.695 nan 8.150 nan 0.000 0.533 1524 A N 2.662 125.379 122.820 -0.172 0.000 2.295 1524 A HA 0.878 5.199 4.320 0.002 0.000 0.318 1524 A C 0.316 177.849 177.584 -0.085 0.000 1.134 1524 A CA 0.167 52.214 52.037 0.015 0.000 0.827 1524 A CB 0.655 19.802 19.000 0.246 0.000 1.136 1524 A HN 2.099 nan 8.150 nan 0.000 0.493 1525 S N -1.002 114.721 115.700 0.039 0.000 2.552 1525 S HA 0.654 5.125 4.470 0.002 0.000 0.272 1525 S C 0.245 174.903 174.600 0.097 0.000 1.150 1525 S CA 0.136 58.323 58.200 -0.021 0.000 0.849 1525 S CB 0.936 64.123 63.200 -0.022 0.000 1.113 1525 S HN 2.639 nan 8.310 nan 0.000 0.458 1526 G N 0.198 109.026 108.800 0.046 0.000 2.175 1526 G HA2 -0.023 3.938 3.960 0.002 0.000 0.244 1526 G HA3 -0.023 3.938 3.960 0.002 0.000 0.244 1526 G C -0.223 174.795 174.900 0.196 0.000 0.982 1526 G CA 0.624 45.780 45.100 0.094 0.000 0.641 1526 G HN 2.104 nan 8.290 nan 0.000 0.527 1527 F N -2.020 117.931 119.950 0.002 0.000 2.713 1527 F HA 0.689 5.217 4.527 0.001 0.000 0.311 1527 F C -0.037 175.857 175.800 0.156 0.000 1.141 1527 F CA -0.873 57.161 58.000 0.058 0.000 0.939 1527 F CB 0.437 39.436 39.000 -0.002 0.000 1.325 1527 F HN 0.005 nan 8.300 nan 0.000 0.453 1528 T N 3.607 118.248 114.554 0.146 0.000 3.826 1528 T HA 0.019 4.370 4.350 0.002 0.000 0.239 1528 T C 0.975 175.687 174.700 0.021 0.000 1.007 1528 T CA 0.269 62.410 62.100 0.068 0.000 1.171 1528 T CB -1.078 67.889 68.868 0.166 0.000 1.153 1528 T HN 0.578 nan 8.240 nan 0.000 0.854 1529 F N 3.324 122.941 119.950 -0.556 0.000 2.063 1529 F HA -0.305 4.223 4.527 0.002 0.000 0.298 1529 F C 2.521 178.340 175.800 0.031 0.000 1.105 1529 F CA 2.336 60.097 58.000 -0.397 0.000 1.215 1529 F CB -0.508 38.270 39.000 -0.370 0.000 0.972 1529 F HN 0.546 nan 8.300 nan 0.000 0.483 1530 S N -0.704 115.095 115.700 0.165 0.000 2.465 1530 S HA -0.083 4.388 4.470 0.002 0.000 0.241 1530 S C 2.115 176.765 174.600 0.083 0.000 1.000 1530 S CA 0.872 59.142 58.200 0.117 0.000 0.964 1530 S CB -1.300 61.979 63.200 0.132 0.000 0.763 1530 S HN 0.499 nan 8.310 nan 0.000 0.512 1531 G N -0.828 107.970 108.800 -0.003 0.000 2.880 1531 G HA2 0.345 4.306 3.960 0.002 0.000 0.209 1531 G HA3 0.345 4.306 3.960 0.002 0.000 0.209 1531 G C -0.048 174.630 174.900 -0.371 0.000 1.157 1531 G CA -0.191 44.780 45.100 -0.215 0.000 0.779 1531 G HN 0.541 nan 8.290 nan 0.000 0.539 1532 Y N -1.045 119.375 120.300 0.200 0.000 2.570 1532 Y HA 0.593 5.144 4.550 0.001 0.000 0.345 1532 Y C 0.796 176.744 175.900 0.080 0.000 1.014 1532 Y CA -1.015 57.190 58.100 0.176 0.000 1.063 1532 Y CB 1.607 40.158 38.460 0.152 0.000 1.272 1532 Y HN 0.042 nan 8.280 nan 0.000 0.477 1533 G N 1.786 110.758 108.800 0.287 0.000 2.448 1533 G HA2 0.554 4.515 3.960 0.002 0.000 0.285 1533 G HA3 0.554 4.515 3.960 0.002 0.000 0.285 1533 G C -0.833 174.124 174.900 0.095 0.000 1.176 1533 G CA -0.636 44.558 45.100 0.156 0.000 0.852 1533 G HN 0.297 nan 8.290 nan 0.000 0.530 1534 M N 0.966 120.557 119.600 -0.015 0.000 2.530 1534 M HA 0.423 4.904 4.480 0.002 0.000 0.307 1534 M C -0.657 175.599 176.300 -0.074 0.000 1.161 1534 M CA -0.642 54.637 55.300 -0.035 0.000 0.903 1534 M CB 2.095 34.618 32.600 -0.127 0.000 1.711 1534 M HN 0.558 nan 8.290 nan 0.000 0.451 1535 H N -0.292 118.695 119.070 -0.138 0.000 2.679 1535 H HA 0.431 4.988 4.556 0.002 0.000 0.367 1535 H C -1.508 173.694 175.328 -0.210 0.000 1.162 1535 H CA -0.431 55.587 56.048 -0.050 0.000 1.181 1535 H CB 2.204 32.013 29.762 0.078 0.000 1.693 1535 H HN 0.666 nan 8.280 nan 0.000 0.538 1536 W N 1.578 122.897 121.300 0.033 0.000 2.471 1536 W HA 0.452 5.114 4.660 0.002 0.000 0.318 1536 W C -0.909 175.636 176.519 0.043 0.000 1.034 1536 W CA -0.495 56.888 57.345 0.063 0.000 1.224 1536 W CB 1.668 31.178 29.460 0.083 0.000 1.335 1536 W HN 0.142 nan 8.180 nan 0.000 0.452 1537 V N 5.063 125.224 119.914 0.412 0.000 2.531 1537 V HA 0.538 4.659 4.120 0.002 0.000 0.301 1537 V C -0.087 176.268 176.094 0.435 0.000 1.034 1537 V CA -1.200 61.341 62.300 0.402 0.000 0.865 1537 V CB 1.529 33.637 31.823 0.474 0.000 0.995 1537 V HN 0.576 nan 8.190 nan 0.000 0.424 1538 R N 3.553 124.171 120.500 0.197 0.000 2.720 1538 R HA 0.812 5.153 4.340 0.002 0.000 0.272 1538 R C -0.778 175.574 176.300 0.087 0.000 0.991 1538 R CA -0.887 55.154 56.100 -0.098 0.000 1.010 1538 R CB 2.010 31.900 30.300 -0.684 0.000 1.141 1538 R HN 0.645 nan 8.270 nan 0.000 0.494 1539 Q N 1.768 121.609 119.800 0.069 0.000 2.337 1539 Q HA 0.417 4.758 4.340 0.002 0.000 0.260 1539 Q C -1.315 174.727 176.000 0.069 0.000 0.982 1539 Q CA -0.571 55.309 55.803 0.130 0.000 0.734 1539 Q CB 2.063 30.958 28.738 0.261 0.000 1.272 1539 Q HN 0.863 nan 8.270 nan 0.000 0.461 1540 A N 4.784 127.639 122.820 0.058 0.000 2.466 1540 A HA 0.391 4.713 4.320 0.002 0.000 0.238 1540 A C -2.260 175.371 177.584 0.080 0.000 1.074 1540 A CA -0.926 51.150 52.037 0.065 0.000 0.774 1540 A CB -0.233 18.807 19.000 0.067 0.000 1.015 1540 A HN 0.605 nan 8.150 nan 0.000 0.498 1541 P HA 0.212 nan 4.420 nan 0.000 0.258 1541 P C 0.857 178.210 177.300 0.087 0.000 1.187 1541 P CA 2.002 65.160 63.100 0.097 0.000 0.767 1541 P CB 0.301 32.077 31.700 0.127 0.000 0.770 1542 G N 2.039 110.885 108.800 0.076 0.000 2.160 1542 G HA2 -0.275 3.686 3.960 0.002 0.000 0.251 1542 G HA3 -0.275 3.686 3.960 0.002 0.000 0.251 1542 G C 0.126 175.059 174.900 0.055 0.000 1.008 1542 G CA 0.133 45.272 45.100 0.065 0.000 0.724 1542 G HN 0.514 nan 8.290 nan 0.000 0.514 1543 K N -1.083 119.351 120.400 0.057 0.000 2.261 1543 K HA 0.690 5.011 4.320 0.002 0.000 0.242 1543 K C 1.013 177.640 176.600 0.045 0.000 1.083 1543 K CA -0.489 55.828 56.287 0.050 0.000 0.880 1543 K CB 1.128 33.661 32.500 0.055 0.000 1.353 1543 K HN 0.258 nan 8.250 nan 0.000 0.486 1544 G N 0.289 109.115 108.800 0.043 0.000 2.563 1544 G HA2 0.393 4.354 3.960 0.002 0.000 0.283 1544 G HA3 0.393 4.354 3.960 0.002 0.000 0.283 1544 G C -0.529 174.407 174.900 0.060 0.000 1.309 1544 G CA -0.742 44.380 45.100 0.037 0.000 1.022 1544 G HN 0.310 nan 8.290 nan 0.000 0.501 1545 L N -0.018 121.240 121.223 0.059 0.000 2.380 1545 L HA 0.380 4.721 4.340 0.002 0.000 0.273 1545 L C 0.417 177.382 176.870 0.157 0.000 1.138 1545 L CA -0.037 54.870 54.840 0.112 0.000 0.832 1545 L CB 1.130 43.241 42.059 0.087 0.000 1.124 1545 L HN 0.554 nan 8.230 nan 0.000 0.454 1546 E N 2.594 122.914 120.200 0.200 0.000 2.241 1546 E HA 0.127 4.479 4.350 0.002 0.000 0.263 1546 E C -1.616 175.174 176.600 0.318 0.000 0.882 1546 E CA -0.805 55.729 56.400 0.225 0.000 0.769 1546 E CB 1.306 31.100 29.700 0.156 0.000 1.185 1546 E HN 0.496 nan 8.360 nan 0.000 0.415 1547 W N 5.834 127.236 121.300 0.170 0.000 2.303 1547 W HA 0.202 4.863 4.660 0.002 0.000 0.318 1547 W C -0.267 176.390 176.519 0.231 0.000 1.362 1547 W CA -0.069 57.401 57.345 0.209 0.000 1.234 1547 W CB 0.980 30.549 29.460 0.183 0.000 1.248 1547 W HN 0.398 nan 8.180 nan 0.000 0.546 1548 V N 5.177 124.907 119.914 -0.307 0.000 2.690 1548 V HA 0.435 4.556 4.120 0.002 0.000 0.240 1548 V C 0.867 176.516 176.094 -0.742 0.000 1.078 1548 V CA 1.028 63.164 62.300 -0.272 0.000 1.102 1548 V CB -0.662 31.258 31.823 0.162 0.000 0.800 1548 V HN 0.722 nan 8.190 nan 0.000 0.479 1549 A N 0.163 122.356 122.820 -1.044 0.000 2.566 1549 A HA 0.779 5.100 4.320 0.002 0.000 0.290 1549 A C -2.088 175.228 177.584 -0.447 0.000 1.071 1549 A CA -0.356 51.172 52.037 -0.849 0.000 0.658 1549 A CB 1.702 20.538 19.000 -0.275 0.000 1.285 1549 A HN 0.621 nan 8.150 nan 0.000 0.427 1550 L N -0.842 120.271 121.223 -0.183 0.000 2.465 1550 L HA 0.971 5.312 4.340 0.002 0.000 0.257 1550 L C -1.101 175.673 176.870 -0.160 0.000 0.988 1550 L CA -0.532 54.209 54.840 -0.164 0.000 0.827 1550 L CB 1.903 43.865 42.059 -0.162 0.000 1.397 1550 L HN 1.018 nan 8.230 nan 0.000 0.410 1551 I N 1.678 122.158 120.570 -0.149 0.000 2.571 1551 I HA 0.589 4.760 4.170 0.002 0.000 0.289 1551 I C -0.169 175.911 176.117 -0.063 0.000 1.115 1551 I CA -0.209 61.024 61.300 -0.112 0.000 1.045 1551 I CB 2.291 40.259 38.000 -0.053 0.000 1.238 1551 I HN 1.056 nan 8.210 nan 0.000 0.424 1552 S N 5.329 120.998 115.700 -0.051 0.000 2.589 1552 S HA 0.039 4.510 4.470 0.002 0.000 0.265 1552 S C 1.076 175.686 174.600 0.017 0.000 1.342 1552 S CA 0.122 58.345 58.200 0.038 0.000 1.005 1552 S CB 0.529 63.736 63.200 0.012 0.000 0.909 1552 S HN 0.751 nan 8.310 nan 0.000 0.555 1553 Y N 0.855 121.140 120.300 -0.025 0.000 2.151 1553 Y HA -0.128 4.423 4.550 0.002 0.000 0.284 1553 Y C 1.579 177.450 175.900 -0.049 0.000 1.166 1553 Y CA 1.639 59.704 58.100 -0.057 0.000 1.163 1553 Y CB -1.062 37.362 38.460 -0.060 0.000 0.974 1553 Y HN 0.701 nan 8.280 nan 0.000 0.511 1554 D N 0.401 120.134 120.400 -1.111 0.000 2.319 1554 D HA -0.078 4.563 4.640 0.002 0.000 0.230 1554 D C 0.299 176.370 176.300 -0.382 0.000 1.094 1554 D CA 0.698 54.183 54.000 -0.859 0.000 0.856 1554 D CB -0.587 39.502 40.800 -1.185 0.000 0.915 1554 D HN 0.752 nan 8.370 nan 0.000 0.517 1555 E N -0.935 119.116 120.200 -0.249 0.000 3.680 1555 E HA -0.312 4.039 4.350 0.002 0.000 0.309 1555 E C 1.257 177.776 176.600 -0.136 0.000 0.793 1555 E CA 1.048 57.367 56.400 -0.134 0.000 1.083 1555 E CB -1.785 27.872 29.700 -0.073 0.000 1.548 1555 E HN 0.534 nan 8.360 nan 0.000 0.456 1556 S N 0.121 115.716 115.700 -0.175 0.000 2.357 1556 S HA -0.124 4.347 4.470 0.002 0.000 0.221 1556 S C 0.725 175.239 174.600 -0.144 0.000 1.031 1556 S CA 0.993 59.114 58.200 -0.132 0.000 0.982 1556 S CB -0.126 63.002 63.200 -0.119 0.000 0.853 1556 S HN 0.307 nan 8.310 nan 0.000 0.458 1557 N N 1.660 120.252 118.700 -0.179 0.000 2.422 1557 N HA 0.440 5.181 4.740 0.002 0.000 0.266 1557 N C -1.336 173.896 175.510 -0.462 0.000 1.007 1557 N CA -0.321 52.525 53.050 -0.339 0.000 0.941 1557 N CB 1.016 39.350 38.487 -0.255 0.000 1.115 1557 N HN 0.325 nan 8.380 nan 0.000 0.492 1558 K N 2.635 122.668 120.400 -0.612 0.000 2.578 1558 K HA 0.331 4.652 4.320 0.002 0.000 0.250 1558 K C -1.518 174.705 176.600 -0.628 0.000 0.955 1558 K CA -0.635 55.342 56.287 -0.517 0.000 0.825 1558 K CB 1.319 33.662 32.500 -0.261 0.000 1.151 1558 K HN 0.386 nan 8.250 nan 0.000 0.432 1559 Y N 1.155 121.334 120.300 -0.202 0.000 2.468 1559 Y HA 0.480 5.031 4.550 0.002 0.000 0.342 1559 Y C -0.422 175.321 175.900 -0.262 0.000 1.021 1559 Y CA -0.856 57.233 58.100 -0.019 0.000 1.079 1559 Y CB 1.255 39.874 38.460 0.265 0.000 1.226 1559 Y HN 0.397 nan 8.280 nan 0.000 0.460 1560 Y N -0.147 120.353 120.300 0.334 0.000 2.576 1560 Y HA 0.724 5.275 4.550 0.002 0.000 0.346 1560 Y C -0.011 175.996 175.900 0.179 0.000 1.018 1560 Y CA -1.770 56.377 58.100 0.079 0.000 1.050 1560 Y CB 1.500 39.993 38.460 0.056 0.000 1.280 1560 Y HN 0.700 nan 8.280 nan 0.000 0.474 1561 A N 0.957 123.891 122.820 0.191 0.000 2.407 1561 A HA 0.131 4.452 4.320 0.002 0.000 0.248 1561 A C 0.899 178.590 177.584 0.178 0.000 1.082 1561 A CA -0.218 51.989 52.037 0.283 0.000 0.785 1561 A CB 0.074 19.183 19.000 0.182 0.000 1.020 1561 A HN 0.955 nan 8.150 nan 0.000 0.489 1562 D N 1.360 121.860 120.400 0.167 0.000 2.182 1562 D HA -0.166 4.475 4.640 0.002 0.000 0.201 1562 D C 2.107 178.414 176.300 0.011 0.000 0.986 1562 D CA 1.995 56.048 54.000 0.089 0.000 0.847 1562 D CB 0.045 40.895 40.800 0.084 0.000 0.942 1562 D HN 0.720 nan 8.370 nan 0.000 0.467 1563 S N 0.349 116.045 115.700 -0.006 0.000 2.423 1563 S HA -0.111 4.360 4.470 0.002 0.000 0.231 1563 S C 2.124 176.593 174.600 -0.219 0.000 1.014 1563 S CA 1.093 59.248 58.200 -0.076 0.000 0.965 1563 S CB -0.277 62.895 63.200 -0.046 0.000 0.785 1563 S HN 0.267 nan 8.310 nan 0.000 0.495 1564 V N -2.119 117.628 119.914 -0.279 0.000 3.643 1564 V HA 0.409 4.530 4.120 0.002 0.000 0.280 1564 V C 0.531 176.410 176.094 -0.358 0.000 1.351 1564 V CA -0.481 61.462 62.300 -0.594 0.000 1.073 1564 V CB -0.846 30.489 31.823 -0.813 0.000 0.863 1564 V HN 0.259 nan 8.190 nan 0.000 0.436 1565 K N 1.625 121.918 120.400 -0.179 0.000 2.466 1565 K HA 0.370 4.691 4.320 0.002 0.000 0.278 1565 K C 1.353 177.833 176.600 -0.200 0.000 1.048 1565 K CA 1.410 57.591 56.287 -0.176 0.000 1.088 1565 K CB -0.132 32.349 32.500 -0.032 0.000 0.884 1565 K HN 0.756 nan 8.250 nan 0.000 0.478 1566 G N 4.032 112.667 108.800 -0.276 0.000 2.284 1566 G HA2 -0.321 3.640 3.960 0.002 0.000 0.230 1566 G HA3 -0.321 3.640 3.960 0.002 0.000 0.230 1566 G C 1.003 175.830 174.900 -0.121 0.000 1.021 1566 G CA 0.398 45.394 45.100 -0.174 0.000 0.619 1566 G HN 0.659 nan 8.290 nan 0.000 0.510 1567 R N -0.864 119.574 120.500 -0.103 0.000 2.123 1567 R HA 0.403 4.744 4.340 0.002 0.000 0.209 1567 R C 0.659 177.126 176.300 0.279 0.000 1.078 1567 R CA 0.562 56.693 56.100 0.052 0.000 1.028 1567 R CB 0.044 30.356 30.300 0.020 0.000 0.939 1567 R HN 0.270 nan 8.270 nan 0.000 0.463 1568 F N 0.497 120.339 119.950 -0.180 0.000 2.403 1568 F HA 0.455 4.983 4.527 0.002 0.000 0.326 1568 F C 0.283 175.951 175.800 -0.220 0.000 1.081 1568 F CA -1.064 56.843 58.000 -0.155 0.000 1.041 1568 F CB 1.647 40.603 39.000 -0.073 0.000 1.234 1568 F HN -0.249 nan 8.300 nan 0.000 0.503 1569 T N 2.868 117.504 114.554 0.137 0.000 3.105 1569 T HA 0.443 4.794 4.350 0.002 0.000 0.321 1569 T C -0.958 173.921 174.700 0.298 0.000 1.135 1569 T CA -0.445 61.789 62.100 0.222 0.000 1.053 1569 T CB 1.892 70.799 68.868 0.066 0.000 1.133 1569 T HN 0.488 nan 8.240 nan 0.000 0.463 1570 I N 3.042 123.869 120.570 0.428 0.000 2.607 1570 I HA 0.794 4.965 4.170 0.002 0.000 0.305 1570 I C -0.319 175.927 176.117 0.215 0.000 0.995 1570 I CA -0.078 61.376 61.300 0.257 0.000 1.148 1570 I CB 1.234 39.332 38.000 0.163 0.000 1.323 1570 I HN 0.873 nan 8.210 nan 0.000 0.461 1571 S N 6.276 122.135 115.700 0.265 0.000 2.611 1571 S HA 0.668 5.139 4.470 0.002 0.000 0.268 1571 S C -1.211 173.603 174.600 0.357 0.000 1.156 1571 S CA -1.101 57.248 58.200 0.248 0.000 0.817 1571 S CB 2.016 65.340 63.200 0.207 0.000 1.122 1571 S HN 0.880 nan 8.310 nan 0.000 0.466 1572 R N -0.058 120.632 120.500 0.317 0.000 2.774 1572 R HA 0.699 5.040 4.340 0.002 0.000 0.272 1572 R C -2.130 174.369 176.300 0.331 0.000 1.000 1572 R CA -0.732 55.583 56.100 0.359 0.000 0.906 1572 R CB 1.523 32.030 30.300 0.346 0.000 1.227 1572 R HN 0.571 nan 8.270 nan 0.000 0.468 1573 D N 1.163 121.744 120.400 0.300 0.000 2.434 1573 D HA 0.200 4.841 4.640 0.002 0.000 0.275 1573 D C -0.296 176.083 176.300 0.132 0.000 1.172 1573 D CA -0.495 53.633 54.000 0.212 0.000 0.916 1573 D CB 0.751 41.702 40.800 0.251 0.000 1.041 1573 D HN 0.523 nan 8.370 nan 0.000 0.501 1574 N N 0.181 119.003 118.700 0.204 0.000 2.334 1574 N HA -0.164 4.577 4.740 0.002 0.000 0.187 1574 N C 1.498 177.057 175.510 0.081 0.000 1.016 1574 N CA 0.996 54.183 53.050 0.228 0.000 0.879 1574 N CB 0.148 38.752 38.487 0.196 0.000 0.965 1574 N HN 0.256 nan 8.380 nan 0.000 0.438 1575 S N 0.182 115.905 115.700 0.038 0.000 2.377 1575 S HA 0.022 4.493 4.470 0.002 0.000 0.223 1575 S C 1.618 176.189 174.600 -0.048 0.000 1.030 1575 S CA 0.884 59.086 58.200 0.002 0.000 0.970 1575 S CB -0.046 63.162 63.200 0.014 0.000 0.830 1575 S HN 0.160 nan 8.310 nan 0.000 0.473 1576 K N 1.451 121.810 120.400 -0.068 0.000 2.459 1576 K HA 0.241 4.562 4.320 0.002 0.000 0.193 1576 K C 0.075 176.506 176.600 -0.281 0.000 1.030 1576 K CA -0.066 56.149 56.287 -0.120 0.000 1.026 1576 K CB -0.404 32.060 32.500 -0.060 0.000 0.809 1576 K HN 0.347 nan 8.250 nan 0.000 0.504 1577 N N 0.478 118.921 118.700 -0.427 0.000 2.754 1577 N HA -0.162 4.579 4.740 0.002 0.000 0.248 1577 N C -1.115 173.623 175.510 -1.287 0.000 1.093 1577 N CA 0.655 53.130 53.050 -0.958 0.000 0.699 1577 N CB -0.917 37.230 38.487 -0.567 0.000 1.016 1577 N HN 0.107 nan 8.380 nan 0.000 0.552 1578 T N 0.907 114.874 114.554 -0.978 0.000 2.861 1578 T HA 0.563 4.914 4.350 0.002 0.000 0.287 1578 T C -0.401 174.010 174.700 -0.481 0.000 1.003 1578 T CA -0.539 61.134 62.100 -0.711 0.000 0.977 1578 T CB 2.521 71.040 68.868 -0.581 0.000 0.996 1578 T HN 0.205 nan 8.240 nan 0.000 0.448 1579 L N 3.394 124.474 121.223 -0.239 0.000 2.325 1579 L HA 0.745 5.086 4.340 0.002 0.000 0.278 1579 L C -1.730 175.098 176.870 -0.069 0.000 1.023 1579 L CA -0.412 54.472 54.840 0.072 0.000 0.811 1579 L CB 0.772 42.950 42.059 0.198 0.000 1.249 1579 L HN 0.621 nan 8.230 nan 0.000 0.431 1580 Y N 4.123 124.659 120.300 0.394 0.000 2.602 1580 Y HA 0.749 5.300 4.550 0.002 0.000 0.342 1580 Y C -1.004 175.064 175.900 0.280 0.000 1.029 1580 Y CA -0.921 57.368 58.100 0.315 0.000 1.080 1580 Y CB 1.955 40.493 38.460 0.132 0.000 1.284 1580 Y HN 0.527 nan 8.280 nan 0.000 0.485 1581 L N 2.211 123.484 121.223 0.083 0.000 2.541 1581 L HA 0.466 4.807 4.340 0.002 0.000 0.266 1581 L C -1.371 175.280 176.870 -0.365 0.000 0.966 1581 L CA -0.561 54.051 54.840 -0.381 0.000 0.871 1581 L CB 1.722 42.955 42.059 -1.376 0.000 1.232 1581 L HN 0.657 nan 8.230 nan 0.000 0.408 1582 Q N 4.996 124.649 119.800 -0.245 0.000 2.322 1582 Q HA 0.620 4.961 4.340 0.002 0.000 0.256 1582 Q C -1.396 174.366 176.000 -0.396 0.000 0.960 1582 Q CA 0.204 55.857 55.803 -0.250 0.000 0.934 1582 Q CB 1.117 29.780 28.738 -0.125 0.000 1.200 1582 Q HN 0.669 nan 8.270 nan 0.000 0.435 1583 M N 4.220 123.501 119.600 -0.532 0.000 2.072 1583 M HA 0.473 4.954 4.480 0.002 0.000 0.331 1583 M C -0.800 175.338 176.300 -0.270 0.000 1.004 1583 M CA -0.650 54.199 55.300 -0.753 0.000 0.952 1583 M CB 1.198 33.133 32.600 -1.108 0.000 1.511 1583 M HN 0.486 nan 8.290 nan 0.000 0.422 1584 N N 0.540 119.225 118.700 -0.025 0.000 2.402 1584 N HA 0.364 5.105 4.740 0.002 0.000 0.294 1584 N C -0.107 175.465 175.510 0.102 0.000 1.203 1584 N CA -0.407 52.653 53.050 0.017 0.000 0.838 1584 N CB 1.901 40.392 38.487 0.006 0.000 1.306 1584 N HN 0.660 nan 8.380 nan 0.000 0.510 1585 S N -0.105 115.625 115.700 0.050 0.000 3.614 1585 S HA -0.169 4.302 4.470 0.002 0.000 0.360 1585 S C -0.002 174.652 174.600 0.090 0.000 1.023 1585 S CA 0.053 58.285 58.200 0.053 0.000 1.114 1585 S CB -1.464 61.759 63.200 0.038 0.000 0.907 1585 S HN 0.368 nan 8.310 nan 0.000 0.470 1586 L N 1.345 122.622 121.223 0.090 0.000 2.559 1586 L HA 0.132 4.473 4.340 0.002 0.000 0.274 1586 L C 1.153 178.073 176.870 0.083 0.000 1.205 1586 L CA 0.706 55.616 54.840 0.117 0.000 0.907 1586 L CB 0.220 42.312 42.059 0.056 0.000 1.153 1586 L HN 0.309 nan 8.230 nan 0.000 0.490 1587 R N 2.063 122.621 120.500 0.097 0.000 2.856 1587 R HA 0.499 4.840 4.340 0.002 0.000 0.258 1587 R C 0.891 177.236 176.300 0.074 0.000 1.066 1587 R CA -0.376 55.762 56.100 0.063 0.000 1.045 1587 R CB 1.112 31.440 30.300 0.045 0.000 1.178 1587 R HN 0.701 nan 8.270 nan 0.000 0.499 1588 A N 1.176 124.027 122.820 0.053 0.000 1.978 1588 A HA -0.194 4.128 4.320 0.002 0.000 0.220 1588 A C 1.554 179.182 177.584 0.074 0.000 1.170 1588 A CA 1.595 53.665 52.037 0.055 0.000 0.636 1588 A CB -0.451 18.567 19.000 0.030 0.000 0.810 1588 A HN 0.852 nan 8.150 nan 0.000 0.448 1589 E N 0.461 120.702 120.200 0.068 0.000 2.267 1589 E HA -0.152 4.199 4.350 0.002 0.000 0.197 1589 E C 0.567 177.236 176.600 0.114 0.000 0.998 1589 E CA 1.126 57.570 56.400 0.074 0.000 0.830 1589 E CB -0.125 29.605 29.700 0.051 0.000 0.751 1589 E HN 0.631 nan 8.360 nan 0.000 0.491 1590 D N 0.574 121.071 120.400 0.161 0.000 2.328 1590 D HA -0.020 4.622 4.640 0.002 0.000 0.226 1590 D C -0.044 176.434 176.300 0.297 0.000 1.066 1590 D CA 0.358 54.524 54.000 0.276 0.000 0.861 1590 D CB 0.155 41.190 40.800 0.392 0.000 0.912 1590 D HN 0.003 nan 8.370 nan 0.000 0.521 1591 T N 1.665 116.338 114.554 0.199 0.000 2.817 1591 T HA 0.406 4.757 4.350 0.002 0.000 0.295 1591 T C 0.271 175.076 174.700 0.175 0.000 0.958 1591 T CA 0.029 62.244 62.100 0.191 0.000 1.157 1591 T CB 0.882 69.841 68.868 0.151 0.000 0.898 1591 T HN 0.207 nan 8.240 nan 0.000 0.536 1592 A N 3.177 126.115 122.820 0.197 0.000 2.490 1592 A HA 0.574 4.895 4.320 0.002 0.000 0.292 1592 A C -1.294 176.332 177.584 0.070 0.000 1.047 1592 A CA -0.777 51.300 52.037 0.067 0.000 0.632 1592 A CB 0.709 19.650 19.000 -0.098 0.000 1.323 1592 A HN 0.535 nan 8.150 nan 0.000 0.448 1593 V N 1.305 121.201 119.914 -0.031 0.000 2.383 1593 V HA 0.417 4.538 4.120 0.002 0.000 0.275 1593 V C -1.165 174.793 176.094 -0.227 0.000 1.036 1593 V CA -0.013 62.239 62.300 -0.081 0.000 0.889 1593 V CB 0.490 32.230 31.823 -0.138 0.000 0.985 1593 V HN 0.627 nan 8.190 nan 0.000 0.459 1594 Y N 4.948 125.198 120.300 -0.083 0.000 2.341 1594 Y HA 0.528 5.079 4.550 0.002 0.000 0.340 1594 Y C -0.204 175.754 175.900 0.097 0.000 0.997 1594 Y CA -0.445 57.727 58.100 0.119 0.000 1.149 1594 Y CB 0.859 39.422 38.460 0.173 0.000 1.171 1594 Y HN 0.524 nan 8.280 nan 0.000 0.494 1595 Y N 1.893 122.489 120.300 0.494 0.000 2.409 1595 Y HA 0.522 5.073 4.550 0.002 0.000 0.339 1595 Y C 0.050 176.032 175.900 0.138 0.000 1.033 1595 Y CA -1.369 56.947 58.100 0.360 0.000 1.094 1595 Y CB 1.249 40.009 38.460 0.501 0.000 1.210 1595 Y HN 0.650 nan 8.280 nan 0.000 0.456 1596 c N 0.918 119.474 118.600 -0.074 0.000 2.355 1596 c HA 1.000 5.571 4.570 0.002 0.000 0.332 1596 c C -0.016 173.870 174.090 -0.340 0.000 1.255 1596 c CA -0.874 55.100 56.329 -0.592 0.000 1.792 1596 c CB -0.037 41.821 42.510 -1.088 0.000 2.300 1596 c HN 0.983 nan 8.230 nan 0.000 0.515 1597 A N 3.095 125.653 122.820 -0.437 0.000 2.414 1597 A HA 0.791 5.112 4.320 0.002 0.000 0.306 1597 A C -0.586 176.790 177.584 -0.347 0.000 1.054 1597 A CA -0.597 51.106 52.037 -0.558 0.000 0.724 1597 A CB 1.104 19.370 19.000 -1.224 0.000 1.267 1597 A HN 1.037 nan 8.150 nan 0.000 0.418 1598 K N 1.412 121.614 120.400 -0.329 0.000 2.098 1598 K HA 0.640 4.961 4.320 0.002 0.000 0.261 1598 K C -0.121 176.298 176.600 -0.302 0.000 0.987 1598 K CA -0.434 55.691 56.287 -0.272 0.000 0.916 1598 K CB 1.263 33.484 32.500 -0.466 0.000 1.039 1598 K HN 0.776 nan 8.250 nan 0.000 0.455 1599 V N 0.370 120.164 119.914 -0.201 0.000 2.973 1599 V HA 0.304 4.425 4.120 0.002 0.000 0.314 1599 V C 1.069 176.925 176.094 -0.396 0.000 1.066 1599 V CA -0.508 61.664 62.300 -0.214 0.000 1.021 1599 V CB 1.555 33.388 31.823 0.016 0.000 1.076 1599 V HN 1.012 nan 8.190 nan 0.000 0.462 1600 K N 0.521 120.616 120.400 -0.507 0.000 2.186 1600 K HA 0.258 4.579 4.320 0.002 0.000 0.202 1600 K C -0.153 175.963 176.600 -0.806 0.000 1.052 1600 K CA 0.835 56.627 56.287 -0.825 0.000 0.965 1600 K CB 0.109 31.920 32.500 -1.149 0.000 0.746 1600 K HN 0.721 nan 8.250 nan 0.000 0.457 1601 F N -1.959 117.941 119.950 -0.084 0.000 2.894 1601 F HA 0.278 4.806 4.527 0.001 0.000 0.332 1601 F C -0.732 175.036 175.800 -0.053 0.000 1.192 1601 F CA -1.493 56.422 58.000 -0.141 0.000 0.980 1601 F CB 0.730 39.658 39.000 -0.120 0.000 1.448 1601 F HN -0.276 nan 8.300 nan 0.000 0.514 1602 Y N 0.711 121.207 120.300 0.327 0.000 2.821 1602 Y HA 0.390 4.941 4.550 0.002 0.000 0.331 1602 Y C -0.871 175.104 175.900 0.126 0.000 1.251 1602 Y CA -0.546 57.626 58.100 0.120 0.000 1.494 1602 Y CB -0.297 38.126 38.460 -0.063 0.000 1.493 1602 Y HN 0.243 nan 8.280 nan 0.000 0.496 1603 D N 1.603 122.166 120.400 0.272 0.000 2.937 1603 D HA 0.132 4.773 4.640 0.002 0.000 0.215 1603 D C -2.281 174.130 176.300 0.185 0.000 1.274 1603 D CA -1.480 52.638 54.000 0.196 0.000 0.869 1603 D CB 2.755 43.658 40.800 0.171 0.000 1.675 1603 D HN 0.068 nan 8.370 nan 0.000 0.538 1604 P HA -0.101 nan 4.420 nan 0.000 0.223 1604 P C 1.316 178.674 177.300 0.096 0.000 1.144 1604 P CA 1.238 64.421 63.100 0.138 0.000 0.783 1604 P CB 0.256 32.020 31.700 0.106 0.000 0.771 1605 T N -4.563 110.042 114.554 0.085 0.000 3.065 1605 T HA 0.310 4.662 4.350 0.002 0.000 0.252 1605 T C 0.967 175.707 174.700 0.068 0.000 1.099 1605 T CA -0.082 62.050 62.100 0.053 0.000 1.063 1605 T CB -0.580 68.319 68.868 0.051 0.000 0.948 1605 T HN 0.022 nan 8.240 nan 0.000 0.506 1606 A N 4.050 126.943 122.820 0.122 0.000 2.565 1606 A HA 0.430 4.751 4.320 0.002 0.000 0.237 1606 A C -1.675 175.869 177.584 -0.066 0.000 1.053 1606 A CA -0.983 51.110 52.037 0.093 0.000 0.755 1606 A CB -0.249 18.818 19.000 0.111 0.000 0.980 1606 A HN 0.437 nan 8.150 nan 0.000 0.506 1607 P HA 0.112 nan 4.420 nan 0.000 0.277 1607 P C -0.850 176.289 177.300 -0.267 0.000 1.240 1607 P CA -0.608 62.385 63.100 -0.179 0.000 0.798 1607 P CB 0.618 32.225 31.700 -0.155 0.000 0.979 1608 N N 2.436 120.983 118.700 -0.255 0.000 2.448 1608 N HA -0.012 4.729 4.740 0.002 0.000 0.250 1608 N C 0.797 176.168 175.510 -0.232 0.000 1.136 1608 N CA -0.119 52.711 53.050 -0.365 0.000 0.953 1608 N CB 0.527 38.669 38.487 -0.576 0.000 1.251 1608 N HN 0.521 nan 8.380 nan 0.000 0.502 1609 D N 1.050 121.255 120.400 -0.325 0.000 2.234 1609 D HA -0.147 4.494 4.640 0.002 0.000 0.205 1609 D C -0.230 175.749 176.300 -0.535 0.000 0.962 1609 D CA 1.134 54.898 54.000 -0.393 0.000 0.855 1609 D CB 0.051 40.565 40.800 -0.476 0.000 0.951 1609 D HN 0.353 nan 8.370 nan 0.000 0.500 1610 Y N -0.932 119.242 120.300 -0.210 0.000 2.373 1610 Y HA 0.399 4.950 4.550 0.002 0.000 0.336 1610 Y C -0.783 175.053 175.900 -0.105 0.000 0.979 1610 Y CA -1.203 56.830 58.100 -0.112 0.000 1.080 1610 Y CB 1.304 39.614 38.460 -0.251 0.000 1.190 1610 Y HN -0.216 nan 8.280 nan 0.000 0.446 1611 W N 1.433 122.733 121.300 0.001 0.000 2.639 1611 W HA 0.719 5.379 4.660 0.001 0.000 0.347 1611 W C 0.457 177.033 176.519 0.094 0.000 1.067 1611 W CA -1.016 56.340 57.345 0.018 0.000 1.218 1611 W CB 1.363 30.788 29.460 -0.058 0.000 1.393 1611 W HN 0.661 nan 8.180 nan 0.000 0.557 1612 G N 0.529 109.546 108.800 0.362 0.000 2.557 1612 G HA2 0.152 4.113 3.960 0.002 0.000 0.292 1612 G HA3 0.152 4.113 3.960 0.002 0.000 0.292 1612 G C 0.312 175.442 174.900 0.383 0.000 1.237 1612 G CA -0.339 44.929 45.100 0.279 0.000 0.978 1612 G HN 0.434 nan 8.290 nan 0.000 0.498 1613 Q N -0.538 119.413 119.800 0.251 0.000 2.311 1613 Q HA 0.161 4.502 4.340 0.002 0.000 0.203 1613 Q C 1.298 177.391 176.000 0.155 0.000 0.954 1613 Q CA 1.077 57.022 55.803 0.237 0.000 0.885 1613 Q CB 0.053 28.876 28.738 0.142 0.000 0.963 1613 Q HN 1.142 nan 8.270 nan 0.000 0.471 1614 G N 0.627 109.458 108.800 0.051 0.000 2.675 1614 G HA2 -0.147 3.815 3.960 0.002 0.000 0.686 1614 G HA3 -0.147 3.815 3.960 0.002 0.000 0.686 1614 G C -0.566 174.308 174.900 -0.043 0.000 1.215 1614 G CA -0.286 44.703 45.100 -0.184 0.000 0.777 1614 G HN 0.130 nan 8.290 nan 0.000 0.638 1615 T N 0.689 115.256 114.554 0.021 0.000 2.824 1615 T HA 0.629 4.980 4.350 0.002 0.000 0.282 1615 T C 0.071 174.825 174.700 0.091 0.000 0.993 1615 T CA -0.918 61.222 62.100 0.065 0.000 0.967 1615 T CB 2.205 71.127 68.868 0.090 0.000 0.960 1615 T HN 1.027 nan 8.240 nan 0.000 0.441 1616 L N 3.857 125.117 121.223 0.062 0.000 2.319 1616 L HA 0.482 4.823 4.340 0.002 0.000 0.280 1616 L C -0.827 176.101 176.870 0.097 0.000 1.099 1616 L CA -0.244 54.647 54.840 0.084 0.000 0.828 1616 L CB 0.789 42.878 42.059 0.050 0.000 1.150 1616 L HN 0.606 nan 8.230 nan 0.000 0.442 1617 V N 4.615 124.624 119.914 0.158 0.000 2.349 1617 V HA 0.301 4.422 4.120 0.002 0.000 0.284 1617 V C 0.017 176.192 176.094 0.134 0.000 1.014 1617 V CA -0.597 61.766 62.300 0.104 0.000 0.826 1617 V CB 1.726 33.581 31.823 0.053 0.000 1.009 1617 V HN 0.849 nan 8.190 nan 0.000 0.431 1618 T N 4.226 118.841 114.554 0.101 0.000 2.753 1618 T HA 0.471 4.822 4.350 0.002 0.000 0.297 1618 T C -0.125 174.631 174.700 0.094 0.000 0.981 1618 T CA -0.398 61.777 62.100 0.126 0.000 0.956 1618 T CB 1.306 70.263 68.868 0.149 0.000 0.936 1618 T HN 0.273 nan 8.240 nan 0.000 0.463 1619 V N 4.506 124.477 119.914 0.095 0.000 2.311 1619 V HA 0.608 4.729 4.120 0.002 0.000 0.275 1619 V C 0.189 176.314 176.094 0.051 0.000 1.022 1619 V CA -0.570 61.769 62.300 0.066 0.000 0.830 1619 V CB 0.439 32.307 31.823 0.074 0.000 1.012 1619 V HN 1.080 nan 8.190 nan 0.000 0.452 1620 S N 2.127 117.848 115.700 0.035 0.000 2.564 1620 S HA 0.407 4.878 4.470 0.002 0.000 0.274 1620 S C 0.552 175.156 174.600 0.006 0.000 1.124 1620 S CA -0.070 58.137 58.200 0.011 0.000 0.869 1620 S CB 1.960 65.158 63.200 -0.003 0.000 1.105 1620 S HN 0.659 nan 8.310 nan 0.000 0.472 1621 S N 0.482 116.179 115.700 -0.005 0.000 2.607 1621 S HA 0.303 4.774 4.470 0.002 0.000 0.224 1621 S C 0.958 175.556 174.600 -0.004 0.000 0.969 1621 S CA -0.050 58.148 58.200 -0.004 0.000 0.927 1621 S CB -0.659 62.537 63.200 -0.007 0.000 0.772 1621 S HN 1.179 nan 8.310 nan 0.000 0.533 1622 G N 1.434 110.230 108.800 -0.006 0.000 2.488 1622 G HA2 0.535 4.496 3.960 0.002 0.000 0.318 1622 G HA3 0.535 4.496 3.960 0.002 0.000 0.318 1622 G C -0.408 174.501 174.900 0.015 0.000 1.188 1622 G CA -0.522 44.577 45.100 -0.001 0.000 0.944 1622 G HN 0.417 nan 8.290 nan 0.000 0.495 1623 S N -0.840 114.874 115.700 0.023 0.000 2.608 1623 S HA 0.692 5.163 4.470 0.002 0.000 0.291 1623 S C 0.341 174.975 174.600 0.056 0.000 1.146 1623 S CA -0.135 58.085 58.200 0.033 0.000 1.043 1623 S CB 1.598 64.814 63.200 0.026 0.000 1.037 1623 S HN 1.435 nan 8.310 nan 0.000 0.520 1624 A N 2.227 125.084 122.820 0.061 0.000 2.546 1624 A HA 0.517 4.838 4.320 0.002 0.000 0.243 1624 A C 0.625 178.273 177.584 0.106 0.000 1.063 1624 A CA 0.030 52.122 52.037 0.090 0.000 0.757 1624 A CB -0.860 18.171 19.000 0.052 0.000 0.991 1624 A HN 1.645 nan 8.150 nan 0.000 0.503 1625 S N 0.805 116.616 115.700 0.186 0.000 2.579 1625 S HA 0.797 5.268 4.470 0.002 0.000 0.272 1625 S C -0.344 174.452 174.600 0.326 0.000 1.141 1625 S CA -0.278 58.033 58.200 0.185 0.000 0.843 1625 S CB 1.354 64.632 63.200 0.130 0.000 1.122 1625 S HN 1.936 nan 8.310 nan 0.000 0.468 1626 A N 2.072 125.036 122.820 0.241 0.000 2.322 1626 A HA 0.805 5.126 4.320 0.002 0.000 0.269 1626 A C -2.382 175.231 177.584 0.048 0.000 1.094 1626 A CA -1.811 50.379 52.037 0.256 0.000 0.807 1626 A CB -0.439 18.638 19.000 0.128 0.000 1.047 1626 A HN 0.694 nan 8.150 nan 0.000 0.487 1627 P HA 0.167 nan 4.420 nan 0.000 0.272 1627 P C -0.543 176.688 177.300 -0.115 0.000 1.223 1627 P CA 0.125 63.169 63.100 -0.093 0.000 0.784 1627 P CB 0.548 32.041 31.700 -0.344 0.000 0.923 1628 T N 3.127 117.610 114.554 -0.118 0.000 2.781 1628 T HA 0.363 4.714 4.350 0.002 0.000 0.305 1628 T C 0.345 174.734 174.700 -0.518 0.000 1.001 1628 T CA -0.441 61.477 62.100 -0.302 0.000 0.950 1628 T CB -0.172 68.525 68.868 -0.284 0.000 0.955 1628 T HN 0.174 nan 8.240 nan 0.000 0.471 1629 L N 3.713 124.654 121.223 -0.470 0.000 2.397 1629 L HA 0.542 4.883 4.340 0.002 0.000 0.271 1629 L C -0.622 175.895 176.870 -0.587 0.000 1.148 1629 L CA -0.371 54.238 54.840 -0.385 0.000 0.825 1629 L CB 0.248 42.176 42.059 -0.218 0.000 1.117 1629 L HN 0.474 nan 8.230 nan 0.000 0.456 1630 F N 2.335 122.303 119.950 0.030 0.000 2.569 1630 F HA 0.468 4.996 4.527 0.002 0.000 0.312 1630 F C -2.221 173.598 175.800 0.031 0.000 1.109 1630 F CA -2.521 55.495 58.000 0.025 0.000 0.919 1630 F CB 1.870 40.891 39.000 0.034 0.000 1.211 1630 F HN 0.258 nan 8.300 nan 0.000 0.446 1631 P HA 0.357 nan 4.420 nan 0.000 0.284 1631 P C -1.091 176.296 177.300 0.145 0.000 1.253 1631 P CA -0.227 62.965 63.100 0.152 0.000 0.800 1631 P CB 1.684 33.451 31.700 0.111 0.000 0.961 1632 L N 3.383 124.691 121.223 0.142 0.000 2.318 1632 L HA 0.407 4.748 4.340 0.002 0.000 0.277 1632 L C -0.259 176.665 176.870 0.090 0.000 1.008 1632 L CA -0.883 54.017 54.840 0.100 0.000 0.846 1632 L CB 1.769 43.881 42.059 0.087 0.000 1.220 1632 L HN 0.095 nan 8.230 nan 0.000 0.423 1633 V N 1.388 121.342 119.914 0.068 0.000 2.555 1633 V HA 0.335 4.456 4.120 0.002 0.000 0.302 1633 V C 0.290 176.406 176.094 0.036 0.000 1.038 1633 V CA -0.780 61.556 62.300 0.060 0.000 0.887 1633 V CB 2.164 34.027 31.823 0.067 0.000 0.991 1633 V HN 0.835 nan 8.190 nan 0.000 0.434 1634 S N 2.481 118.199 115.700 0.030 0.000 2.546 1634 S HA 0.022 4.493 4.470 0.002 0.000 0.290 1634 S C 0.295 174.905 174.600 0.016 0.000 1.290 1634 S CA -0.425 57.785 58.200 0.017 0.000 1.069 1634 S CB 0.290 63.498 63.200 0.013 0.000 0.846 1634 S HN 0.948 nan 8.310 nan 0.000 0.495 1635 C N 4.760 124.065 119.300 0.009 0.000 2.601 1635 C HA 0.131 4.592 4.460 0.002 0.000 0.405 1635 C C 1.395 176.390 174.990 0.009 0.000 1.441 1635 C CA 0.642 59.665 59.018 0.008 0.000 1.555 1635 C CB -1.876 25.865 27.740 0.002 0.000 2.450 1635 C HN 1.077 nan 8.230 nan 0.000 0.614 1636 E N 3.007 123.214 120.200 0.012 0.000 3.496 1636 E HA -0.231 4.120 4.350 0.002 0.000 0.300 1636 E C 0.234 176.842 176.600 0.014 0.000 0.877 1636 E CA 1.419 57.826 56.400 0.012 0.000 1.050 1636 E CB -1.545 28.160 29.700 0.008 0.000 1.532 1636 E HN 1.063 nan 8.360 nan 0.000 0.447 1637 N N -1.057 117.653 118.700 0.017 0.000 5.071 1637 N HA -0.177 4.564 4.740 0.002 0.000 0.359 1637 N C -1.052 174.466 175.510 0.013 0.000 1.477 1637 N CA 1.250 54.312 53.050 0.019 0.000 2.762 1637 N CB -0.582 37.918 38.487 0.022 0.000 0.485 1637 N HN 0.086 nan 8.380 nan 0.000 0.771 1638 S N 1.883 117.591 115.700 0.012 0.000 3.483 1638 S HA 0.085 4.556 4.470 0.002 0.000 0.274 1638 S C 1.606 176.211 174.600 0.008 0.000 1.289 1638 S CA -0.389 57.816 58.200 0.008 0.000 0.938 1638 S CB -0.513 62.691 63.200 0.005 0.000 1.453 1638 S HN 0.566 nan 8.310 nan 0.000 0.494 1639 N N 3.017 121.722 118.700 0.007 0.000 2.333 1639 N HA -0.031 4.710 4.740 0.002 0.000 0.178 1639 N C -1.530 173.983 175.510 0.004 0.000 1.018 1639 N CA 0.305 53.359 53.050 0.006 0.000 0.882 1639 N CB -1.073 37.418 38.487 0.006 0.000 0.984 1639 N HN 0.369 nan 8.380 nan 0.000 0.434 1640 P HA 0.282 nan 4.420 nan 0.000 0.220 1640 P C -0.857 176.443 177.300 0.001 0.000 1.793 1640 P CA 0.073 63.174 63.100 0.002 0.000 0.917 1640 P CB 0.066 31.767 31.700 0.002 0.000 1.755 1641 S N -1.030 114.670 115.700 0.001 0.000 2.537 1641 S HA 0.302 4.773 4.470 0.002 0.000 0.271 1641 S C 0.784 175.384 174.600 0.001 0.000 1.148 1641 S CA -0.341 57.860 58.200 0.000 0.000 0.868 1641 S CB 1.196 64.396 63.200 -0.000 0.000 1.115 1641 S HN -0.039 nan 8.310 nan 0.000 0.461 1642 S N 1.587 117.287 115.700 -0.001 0.000 2.603 1642 S HA 0.105 4.576 4.470 0.002 0.000 0.229 1642 S C 0.430 175.030 174.600 -0.000 0.000 0.972 1642 S CA 0.761 58.961 58.200 -0.001 0.000 0.935 1642 S CB -0.256 62.943 63.200 -0.002 0.000 0.769 1642 S HN 0.872 nan 8.310 nan 0.000 0.536 1643 T N -0.243 114.310 114.554 -0.001 0.000 3.031 1643 T HA 0.519 4.870 4.350 0.002 0.000 0.305 1643 T C -0.452 174.247 174.700 -0.003 0.000 0.985 1643 T CA -1.009 61.089 62.100 -0.003 0.000 1.008 1643 T CB 1.169 70.031 68.868 -0.010 0.000 1.005 1643 T HN 0.019 nan 8.240 nan 0.000 0.444 1644 V N 1.066 120.982 119.914 0.003 0.000 2.555 1644 V HA 0.809 4.930 4.120 0.002 0.000 0.286 1644 V C 0.473 176.563 176.094 -0.006 0.000 1.044 1644 V CA -0.763 61.541 62.300 0.006 0.000 1.026 1644 V CB -0.005 31.829 31.823 0.019 0.000 0.981 1644 V HN 1.257 nan 8.190 nan 0.000 0.480 1645 A N 5.655 128.470 122.820 -0.008 0.000 2.258 1645 A HA 0.784 5.105 4.320 0.002 0.000 0.316 1645 A C -0.171 177.406 177.584 -0.012 0.000 1.279 1645 A CA -0.324 51.697 52.037 -0.027 0.000 0.876 1645 A CB 0.966 19.952 19.000 -0.023 0.000 1.170 1645 A HN 1.955 nan 8.150 nan 0.000 0.520 1646 V N 0.808 120.705 119.914 -0.028 0.000 2.667 1646 V HA 1.002 5.123 4.120 0.002 0.000 0.308 1646 V C 0.384 176.493 176.094 0.025 0.000 1.048 1646 V CA -0.010 62.312 62.300 0.037 0.000 0.928 1646 V CB 1.274 33.159 31.823 0.104 0.000 1.004 1646 V HN 1.139 nan 8.190 nan 0.000 0.444 1647 G N 0.083 108.970 108.800 0.145 0.000 2.816 1647 G HA2 0.623 4.584 3.960 0.002 0.000 0.288 1647 G HA3 0.623 4.584 3.960 0.002 0.000 0.288 1647 G C -1.399 173.736 174.900 0.392 0.000 1.334 1647 G CA -0.575 44.650 45.100 0.210 0.000 0.978 1647 G HN 1.194 nan 8.290 nan 0.000 0.493 1648 c N 0.551 119.365 118.600 0.356 0.000 2.446 1648 c HA 0.697 5.268 4.570 0.002 0.000 0.329 1648 c C -1.130 173.049 174.090 0.149 0.000 1.166 1648 c CA -0.770 55.705 56.329 0.242 0.000 1.341 1648 c CB 0.209 42.854 42.510 0.224 0.000 1.970 1648 c HN 0.753 nan 8.230 nan 0.000 0.452 1649 L N 6.441 127.773 121.223 0.182 0.000 2.294 1649 L HA 0.798 5.140 4.340 0.002 0.000 0.283 1649 L C 0.095 177.112 176.870 0.245 0.000 1.015 1649 L CA 0.026 54.995 54.840 0.215 0.000 0.831 1649 L CB 1.085 43.290 42.059 0.243 0.000 1.217 1649 L HN 0.847 nan 8.230 nan 0.000 0.420 1650 A N 5.649 128.665 122.820 0.326 0.000 2.260 1650 A HA 0.716 5.037 4.320 0.002 0.000 0.314 1650 A C -0.485 177.311 177.584 0.353 0.000 1.257 1650 A CA -0.400 51.783 52.037 0.243 0.000 0.871 1650 A CB 0.658 19.759 19.000 0.169 0.000 1.166 1650 A HN 0.815 nan 8.150 nan 0.000 0.522 1651 Q N 1.004 120.967 119.800 0.272 0.000 2.605 1651 Q HA 0.591 4.932 4.340 0.002 0.000 0.296 1651 Q C -1.059 175.086 176.000 0.242 0.000 1.056 1651 Q CA -0.769 55.217 55.803 0.306 0.000 0.778 1651 Q CB 0.969 29.860 28.738 0.255 0.000 1.497 1651 Q HN 0.402 nan 8.270 nan 0.000 0.443 1652 D N 0.003 120.473 120.400 0.115 0.000 2.708 1652 D HA -0.175 4.466 4.640 0.002 0.000 0.236 1652 D C -1.111 175.250 176.300 0.102 0.000 1.146 1652 D CA 1.380 55.411 54.000 0.052 0.000 0.662 1652 D CB -1.474 39.368 40.800 0.069 0.000 1.059 1652 D HN 0.472 nan 8.370 nan 0.000 0.428 1653 F N -1.325 118.640 119.950 0.026 0.000 2.556 1653 F HA 0.805 5.333 4.527 0.002 0.000 0.327 1653 F C -0.685 175.225 175.800 0.184 0.000 1.059 1653 F CA -1.546 56.458 58.000 0.006 0.000 0.953 1653 F CB 1.394 40.208 39.000 -0.310 0.000 1.227 1653 F HN -0.114 nan 8.300 nan 0.000 0.478 1654 L N 3.466 124.973 121.223 0.472 0.000 2.592 1654 L HA 0.567 4.908 4.340 0.002 0.000 0.258 1654 L C -2.735 174.382 176.870 0.412 0.000 0.926 1654 L CA -1.807 53.272 54.840 0.399 0.000 0.885 1654 L CB 2.570 44.758 42.059 0.214 0.000 1.380 1654 L HN 0.519 nan 8.230 nan 0.000 0.415 1655 P HA 0.120 nan 4.420 nan 0.000 0.289 1655 P C -0.932 176.566 177.300 0.331 0.000 1.299 1655 P CA -0.232 63.026 63.100 0.263 0.000 0.766 1655 P CB 0.560 32.331 31.700 0.118 0.000 1.226 1656 D N 0.021 120.376 120.400 -0.074 0.000 2.545 1656 D HA 0.138 4.779 4.640 0.002 0.000 0.227 1656 D C -0.665 175.672 176.300 0.062 0.000 1.150 1656 D CA 0.346 54.232 54.000 -0.190 0.000 1.046 1656 D CB -1.242 38.978 40.800 -0.966 0.000 1.098 1656 D HN 0.062 nan 8.370 nan 0.000 0.502 1657 S N 3.386 119.226 115.700 0.234 0.000 2.386 1657 S HA 0.298 4.770 4.470 0.002 0.000 0.152 1657 S C -0.280 174.380 174.600 0.101 0.000 1.511 1657 S CA -0.653 57.613 58.200 0.109 0.000 1.246 1657 S CB 0.368 63.598 63.200 0.049 0.000 1.338 1657 S HN 0.507 nan 8.310 nan 0.000 0.409 1658 I N 1.509 122.014 120.570 -0.108 0.000 2.689 1658 I HA 0.649 4.820 4.170 0.002 0.000 0.299 1658 I C -1.190 174.734 176.117 -0.322 0.000 1.059 1658 I CA -0.228 60.846 61.300 -0.377 0.000 1.055 1658 I CB 2.171 39.597 38.000 -0.957 0.000 1.243 1658 I HN 0.256 nan 8.210 nan 0.000 0.425 1659 T N 6.587 120.918 114.554 -0.370 0.000 2.906 1659 T HA 0.449 4.800 4.350 0.002 0.000 0.302 1659 T C -0.655 173.881 174.700 -0.274 0.000 1.002 1659 T CA -0.205 61.768 62.100 -0.212 0.000 0.988 1659 T CB 0.414 69.225 68.868 -0.095 0.000 0.972 1659 T HN 0.230 nan 8.240 nan 0.000 0.447 1660 F N 1.850 121.790 119.950 -0.017 0.000 2.418 1660 F HA 0.560 5.088 4.527 0.002 0.000 0.341 1660 F C 1.191 177.013 175.800 0.037 0.000 1.120 1660 F CA -0.012 57.988 58.000 0.001 0.000 1.232 1660 F CB 1.052 40.133 39.000 0.135 0.000 1.175 1660 F HN 0.408 nan 8.300 nan 0.000 0.569 1661 S N 2.076 117.859 115.700 0.138 0.000 2.546 1661 S HA 0.602 5.073 4.470 0.002 0.000 0.272 1661 S C -1.987 172.603 174.600 -0.018 0.000 1.140 1661 S CA -0.577 57.686 58.200 0.105 0.000 0.920 1661 S CB 0.563 63.763 63.200 0.001 0.000 1.083 1661 S HN 0.501 nan 8.310 nan 0.000 0.476 1662 W N 3.599 124.886 121.300 -0.022 0.000 2.739 1662 W HA 0.615 5.276 4.660 0.002 0.000 0.331 1662 W C -0.494 175.946 176.519 -0.132 0.000 1.049 1662 W CA -0.614 56.687 57.345 -0.073 0.000 1.234 1662 W CB 1.578 30.974 29.460 -0.108 0.000 1.404 1662 W HN 0.317 nan 8.180 nan 0.000 0.477 1663 K N 3.303 123.745 120.400 0.070 0.000 2.378 1663 K HA 0.388 4.709 4.320 0.002 0.000 0.252 1663 K C -0.813 175.818 176.600 0.051 0.000 0.931 1663 K CA -1.185 55.115 56.287 0.021 0.000 0.794 1663 K CB 1.835 34.361 32.500 0.042 0.000 1.181 1663 K HN 0.433 nan 8.250 nan 0.000 0.425 1664 Y N 1.298 121.685 120.300 0.144 0.000 2.279 1664 Y HA -0.043 4.508 4.550 0.002 0.000 0.350 1664 Y C 2.151 178.125 175.900 0.124 0.000 1.288 1664 Y CA 0.177 58.357 58.100 0.134 0.000 1.547 1664 Y CB 0.642 39.156 38.460 0.089 0.000 1.381 1664 Y HN 0.599 nan 8.280 nan 0.000 0.630 1665 K N 0.946 121.528 120.400 0.303 0.000 2.103 1665 K HA -0.229 4.092 4.320 0.002 0.000 0.207 1665 K C 1.074 177.759 176.600 0.142 0.000 1.048 1665 K CA 1.695 58.097 56.287 0.191 0.000 0.930 1665 K CB -0.241 32.285 32.500 0.044 0.000 0.716 1665 K HN 0.780 nan 8.250 nan 0.000 0.444 1666 N N 1.031 119.815 118.700 0.141 0.000 2.485 1666 N HA -0.142 4.599 4.740 0.002 0.000 0.199 1666 N C -0.684 174.896 175.510 0.116 0.000 1.236 1666 N CA 0.624 53.732 53.050 0.097 0.000 0.852 1666 N CB -0.768 37.753 38.487 0.056 0.000 1.018 1666 N HN 0.198 nan 8.380 nan 0.000 0.457 1667 N N -0.205 118.580 118.700 0.142 0.000 2.667 1667 N HA -0.230 4.511 4.740 0.002 0.000 0.263 1667 N C -1.496 174.089 175.510 0.125 0.000 1.038 1667 N CA 0.948 54.069 53.050 0.118 0.000 0.749 1667 N CB -1.123 37.411 38.487 0.078 0.000 0.892 1667 N HN 0.624 nan 8.380 nan 0.000 0.546 1668 S N -0.481 115.333 115.700 0.189 0.000 2.546 1668 S HA 0.544 5.015 4.470 0.002 0.000 0.274 1668 S C -0.900 173.814 174.600 0.189 0.000 1.121 1668 S CA -1.223 57.096 58.200 0.199 0.000 0.887 1668 S CB 1.563 64.906 63.200 0.238 0.000 1.094 1668 S HN 0.202 nan 8.310 nan 0.000 0.474 1669 D N 1.211 121.685 120.400 0.123 0.000 2.455 1669 D HA 0.298 4.939 4.640 0.002 0.000 0.241 1669 D C -0.323 175.962 176.300 -0.025 0.000 1.138 1669 D CA 0.404 54.434 54.000 0.050 0.000 0.877 1669 D CB 0.270 41.106 40.800 0.061 0.000 1.187 1669 D HN 0.503 nan 8.370 nan 0.000 0.451 1670 I N 1.859 122.308 120.570 -0.201 0.000 2.331 1670 I HA 0.067 4.238 4.170 0.002 0.000 0.292 1670 I C 0.914 176.969 176.117 -0.102 0.000 0.998 1670 I CA -0.278 60.799 61.300 -0.371 0.000 1.267 1670 I CB 1.630 39.308 38.000 -0.537 0.000 1.386 1670 I HN 0.373 nan 8.210 nan 0.000 0.476 1671 S N 2.646 118.333 115.700 -0.021 0.000 2.371 1671 S HA -0.080 4.391 4.470 0.002 0.000 0.221 1671 S C 1.088 175.651 174.600 -0.061 0.000 1.036 1671 S CA 0.528 58.721 58.200 -0.011 0.000 0.965 1671 S CB -0.037 63.180 63.200 0.029 0.000 0.845 1671 S HN 0.804 nan 8.310 nan 0.000 0.475 1672 S N 3.206 118.861 115.700 -0.075 0.000 3.716 1672 S HA 0.250 4.721 4.470 0.002 0.000 0.254 1672 S C 0.089 174.550 174.600 -0.232 0.000 1.209 1672 S CA -0.576 57.553 58.200 -0.118 0.000 1.026 1672 S CB -1.000 62.150 63.200 -0.083 0.000 1.625 1672 S HN 0.456 nan 8.310 nan 0.000 0.500 1673 T N -0.196 114.224 114.554 -0.224 0.000 2.863 1673 T HA 0.729 5.080 4.350 0.002 0.000 0.285 1673 T C -0.647 173.915 174.700 -0.231 0.000 1.009 1673 T CA -1.048 60.863 62.100 -0.315 0.000 0.989 1673 T CB 1.638 70.371 68.868 -0.226 0.000 1.004 1673 T HN 0.339 nan 8.240 nan 0.000 0.455 1674 R N 0.992 121.336 120.500 -0.261 0.000 2.439 1674 R HA 0.698 5.039 4.340 0.002 0.000 0.310 1674 R C -0.049 176.045 176.300 -0.342 0.000 0.955 1674 R CA -0.261 55.649 56.100 -0.318 0.000 0.853 1674 R CB 1.675 31.785 30.300 -0.316 0.000 1.171 1674 R HN 1.060 nan 8.270 nan 0.000 0.449 1675 G N 3.419 112.000 108.800 -0.364 0.000 2.370 1675 G HA2 0.528 4.489 3.960 0.002 0.000 0.317 1675 G HA3 0.528 4.489 3.960 0.002 0.000 0.317 1675 G C -1.133 173.574 174.900 -0.321 0.000 1.162 1675 G CA -0.280 44.700 45.100 -0.199 0.000 0.922 1675 G HN 0.363 nan 8.290 nan 0.000 0.454 1676 F N 1.756 121.706 119.950 -0.000 0.000 2.450 1676 F HA 0.455 4.983 4.527 0.002 0.000 0.332 1676 F C -1.694 174.172 175.800 0.110 0.000 1.093 1676 F CA -2.136 55.889 58.000 0.040 0.000 1.003 1676 F CB 1.722 40.732 39.000 0.016 0.000 1.151 1676 F HN 0.245 nan 8.300 nan 0.000 0.474 1677 P HA 0.084 nan 4.420 nan 0.000 0.268 1677 P C -0.884 176.578 177.300 0.270 0.000 1.208 1677 P CA -0.109 63.125 63.100 0.224 0.000 0.777 1677 P CB 0.472 32.275 31.700 0.170 0.000 0.875 1678 S N 0.442 116.306 115.700 0.274 0.000 2.545 1678 S HA 0.337 4.808 4.470 0.002 0.000 0.275 1678 S C 0.151 174.932 174.600 0.301 0.000 1.299 1678 S CA -0.761 57.642 58.200 0.339 0.000 1.048 1678 S CB 0.371 63.806 63.200 0.392 0.000 0.938 1678 S HN 0.370 nan 8.310 nan 0.000 0.496 1679 V N 1.804 121.871 119.914 0.256 0.000 2.532 1679 V HA 0.606 4.727 4.120 0.002 0.000 0.295 1679 V C -0.283 175.865 176.094 0.090 0.000 1.041 1679 V CA -1.114 61.285 62.300 0.166 0.000 0.926 1679 V CB 1.093 32.974 31.823 0.098 0.000 0.992 1679 V HN 0.666 nan 8.190 nan 0.000 0.457 1680 L N 4.942 126.158 121.223 -0.011 0.000 2.363 1680 L HA 0.479 4.820 4.340 0.002 0.000 0.286 1680 L C 0.483 177.234 176.870 -0.199 0.000 1.106 1680 L CA 0.199 54.870 54.840 -0.281 0.000 0.859 1680 L CB -0.004 41.889 42.059 -0.277 0.000 1.223 1680 L HN 0.739 nan 8.230 nan 0.000 0.446 1681 R N 4.772 125.142 120.500 -0.216 0.000 2.825 1681 R HA 0.334 4.675 4.340 0.002 0.000 0.261 1681 R C 0.175 176.386 176.300 -0.147 0.000 1.341 1681 R CA 0.221 56.243 56.100 -0.130 0.000 1.353 1681 R CB -0.210 30.042 30.300 -0.079 0.000 1.191 1681 R HN 0.871 nan 8.270 nan 0.000 0.590 1682 G N 1.726 110.447 108.800 -0.132 0.000 2.342 1682 G HA2 -0.235 3.726 3.960 0.002 0.000 0.267 1682 G HA3 -0.235 3.726 3.960 0.002 0.000 0.267 1682 G C 0.944 175.761 174.900 -0.139 0.000 0.922 1682 G CA 0.775 45.809 45.100 -0.111 0.000 1.342 1682 G HN 0.961 nan 8.290 nan 0.000 0.430 1683 G N 0.627 109.320 108.800 -0.179 0.000 2.507 1683 G HA2 -0.309 3.652 3.960 0.002 0.000 0.240 1683 G HA3 -0.309 3.652 3.960 0.002 0.000 0.240 1683 G C 0.723 175.461 174.900 -0.269 0.000 1.119 1683 G CA 1.417 46.410 45.100 -0.177 0.000 0.664 1683 G HN 1.114 nan 8.290 nan 0.000 0.516 1684 K N -0.040 120.183 120.400 -0.295 0.000 2.185 1684 K HA 0.698 5.019 4.320 0.002 0.000 0.240 1684 K C -0.671 175.574 176.600 -0.591 0.000 0.983 1684 K CA -0.798 55.285 56.287 -0.339 0.000 0.873 1684 K CB 1.098 33.493 32.500 -0.174 0.000 1.118 1684 K HN 0.233 nan 8.250 nan 0.000 0.441 1685 Y N -0.425 119.539 120.300 -0.561 0.000 2.453 1685 Y HA 0.533 5.084 4.550 0.002 0.000 0.326 1685 Y C 0.172 175.595 175.900 -0.794 0.000 1.186 1685 Y CA -0.618 57.016 58.100 -0.777 0.000 1.200 1685 Y CB 1.899 39.667 38.460 -1.153 0.000 1.247 1685 Y HN 0.608 nan 8.280 nan 0.000 0.482 1686 A N 1.119 123.882 122.820 -0.096 0.000 2.455 1686 A HA 0.925 5.246 4.320 0.002 0.000 0.300 1686 A C -1.442 176.399 177.584 0.429 0.000 1.040 1686 A CA -0.299 51.876 52.037 0.230 0.000 0.697 1686 A CB 1.044 20.122 19.000 0.131 0.000 1.265 1686 A HN 0.905 nan 8.150 nan 0.000 0.407 1687 A N 1.018 124.187 122.820 0.582 0.000 2.556 1687 A HA 0.951 5.272 4.320 0.002 0.000 0.294 1687 A C -0.362 177.441 177.584 0.366 0.000 1.091 1687 A CA -0.499 51.850 52.037 0.519 0.000 0.704 1687 A CB 1.484 20.911 19.000 0.712 0.000 1.300 1687 A HN 1.002 nan 8.150 nan 0.000 0.406 1688 T N 0.529 115.180 114.554 0.161 0.000 2.907 1688 T HA 0.744 5.095 4.350 0.002 0.000 0.292 1688 T C -0.368 174.183 174.700 -0.248 0.000 1.043 1688 T CA -0.495 61.569 62.100 -0.059 0.000 1.003 1688 T CB 1.658 70.451 68.868 -0.125 0.000 1.084 1688 T HN 0.836 nan 8.240 nan 0.000 0.483 1689 S N 0.828 116.336 115.700 -0.320 0.000 2.570 1689 S HA 0.676 5.147 4.470 0.002 0.000 0.286 1689 S C -1.743 172.908 174.600 0.085 0.000 1.099 1689 S CA -0.665 57.410 58.200 -0.209 0.000 0.913 1689 S CB 1.724 64.706 63.200 -0.364 0.000 1.085 1689 S HN 0.751 nan 8.310 nan 0.000 0.480 1690 Q N 2.531 122.308 119.800 -0.039 0.000 2.345 1690 Q HA 0.683 5.024 4.340 0.002 0.000 0.275 1690 Q C -2.163 173.531 176.000 -0.510 0.000 1.063 1690 Q CA -0.659 55.044 55.803 -0.167 0.000 0.819 1690 Q CB 2.014 30.818 28.738 0.110 0.000 1.356 1690 Q HN 0.521 nan 8.270 nan 0.000 0.418 1691 V N 4.514 124.042 119.914 -0.643 0.000 2.588 1691 V HA 0.443 4.564 4.120 0.002 0.000 0.304 1691 V C -0.633 175.280 176.094 -0.302 0.000 1.042 1691 V CA -0.661 61.258 62.300 -0.636 0.000 0.877 1691 V CB 1.858 33.072 31.823 -1.014 0.000 0.996 1691 V HN 0.754 nan 8.190 nan 0.000 0.425 1692 L N 6.196 127.298 121.223 -0.202 0.000 2.272 1692 L HA 0.524 4.865 4.340 0.002 0.000 0.284 1692 L C -0.644 176.195 176.870 -0.052 0.000 1.045 1692 L CA -0.144 54.636 54.840 -0.100 0.000 0.842 1692 L CB 0.916 42.931 42.059 -0.074 0.000 1.224 1692 L HN 0.412 nan 8.230 nan 0.000 0.430 1693 L N 5.909 127.120 121.223 -0.019 0.000 2.309 1693 L HA 0.452 4.794 4.340 0.002 0.000 0.282 1693 L C -1.933 174.951 176.870 0.022 0.000 1.036 1693 L CA -1.973 52.886 54.840 0.032 0.000 0.806 1693 L CB 1.658 43.758 42.059 0.069 0.000 1.220 1693 L HN 0.333 nan 8.230 nan 0.000 0.429 1694 P HA 0.018 nan 4.420 nan 0.000 0.259 1694 P C 0.228 177.535 177.300 0.011 0.000 1.211 1694 P CA 0.112 63.219 63.100 0.012 0.000 0.810 1694 P CB 0.813 32.517 31.700 0.008 0.000 0.815 1695 S N 2.702 118.407 115.700 0.008 0.000 2.419 1695 S HA -0.155 4.316 4.470 0.002 0.000 0.235 1695 S C 1.183 175.786 174.600 0.005 0.000 1.019 1695 S CA 0.797 59.002 58.200 0.008 0.000 0.982 1695 S CB -0.468 62.736 63.200 0.007 0.000 0.789 1695 S HN 0.511 nan 8.310 nan 0.000 0.490 1696 K N 2.171 122.572 120.400 0.002 0.000 1.826 1696 K HA -0.140 4.182 4.320 0.002 0.000 0.214 1696 K C -0.182 176.416 176.600 -0.003 0.000 1.139 1696 K CA 0.500 56.786 56.287 -0.001 0.000 1.311 1696 K CB -0.836 31.663 32.500 -0.003 0.000 1.014 1696 K HN 0.221 nan 8.250 nan 0.000 0.272 1697 D N -0.269 120.130 120.400 -0.001 0.000 2.975 1697 D HA -0.250 4.391 4.640 0.002 0.000 0.168 1697 D C 0.802 177.100 176.300 -0.004 0.000 1.704 1697 D CA 2.014 56.012 54.000 -0.003 0.000 1.953 1697 D CB -0.820 39.977 40.800 -0.005 0.000 1.364 1697 D HN 0.498 nan 8.370 nan 0.000 0.409 1698 V N -0.936 118.974 119.914 -0.007 0.000 3.478 1698 V HA 0.524 4.645 4.120 0.002 0.000 0.323 1698 V C 2.042 178.137 176.094 0.001 0.000 1.241 1698 V CA 1.172 63.465 62.300 -0.012 0.000 1.274 1698 V CB -0.124 31.685 31.823 -0.023 0.000 1.115 1698 V HN 0.343 nan 8.190 nan 0.000 0.424 1699 A N -0.526 122.299 122.820 0.009 0.000 2.067 1699 A HA -0.013 4.308 4.320 0.002 0.000 0.219 1699 A C 1.975 179.577 177.584 0.030 0.000 1.158 1699 A CA 1.985 54.035 52.037 0.021 0.000 0.661 1699 A CB -0.014 18.997 19.000 0.018 0.000 0.801 1699 A HN 0.728 nan 8.150 nan 0.000 0.452 1700 Q N -5.041 114.770 119.800 0.019 0.000 1.562 1700 Q HA 0.354 4.695 4.340 0.002 0.000 0.144 1700 Q C 1.264 177.265 176.000 0.002 0.000 0.455 1700 Q CA 0.935 56.750 55.803 0.020 0.000 0.775 1700 Q CB -0.618 28.134 28.738 0.024 0.000 0.814 1700 Q HN 0.877 nan 8.270 nan 0.000 0.180 1701 G N 0.320 109.119 108.800 -0.001 0.000 3.729 1701 G HA2 -0.486 3.475 3.960 0.002 0.000 0.327 1701 G HA3 -0.486 3.475 3.960 0.002 0.000 0.327 1701 G C 0.952 175.842 174.900 -0.015 0.000 1.293 1701 G CA 2.539 47.633 45.100 -0.009 0.000 1.011 1701 G HN 0.763 nan 8.290 nan 0.000 0.673 1702 T N -1.194 113.346 114.554 -0.022 0.000 2.983 1702 T HA 0.174 4.525 4.350 0.002 0.000 0.250 1702 T C 1.015 175.687 174.700 -0.046 0.000 1.037 1702 T CA 0.978 63.059 62.100 -0.031 0.000 1.142 1702 T CB -0.064 68.785 68.868 -0.031 0.000 0.876 1702 T HN 0.475 nan 8.240 nan 0.000 0.455 1703 N N 2.978 121.657 118.700 -0.036 0.000 2.434 1703 N HA 0.117 4.858 4.740 0.002 0.000 0.273 1703 N C 0.388 175.868 175.510 -0.049 0.000 1.210 1703 N CA 0.116 53.143 53.050 -0.038 0.000 0.992 1703 N CB 0.853 39.353 38.487 0.022 0.000 1.355 1703 N HN 0.606 nan 8.380 nan 0.000 0.495 1704 E N 0.940 121.053 120.200 -0.145 0.000 2.418 1704 E HA -0.074 4.277 4.350 0.002 0.000 0.197 1704 E C 0.262 176.844 176.600 -0.030 0.000 1.026 1704 E CA 0.737 57.068 56.400 -0.114 0.000 0.862 1704 E CB 0.036 29.645 29.700 -0.152 0.000 0.799 1704 E HN 0.721 nan 8.360 nan 0.000 0.518 1705 H N -3.653 115.469 119.070 0.086 0.000 2.894 1705 H HA 0.379 4.936 4.556 0.002 0.000 0.282 1705 H C -0.989 174.421 175.328 0.137 0.000 1.448 1705 H CA -1.135 54.976 56.048 0.104 0.000 1.158 1705 H CB 0.624 30.435 29.762 0.082 0.000 1.818 1705 H HN -0.105 nan 8.280 nan 0.000 0.493 1706 V N -0.819 119.341 119.914 0.409 0.000 3.113 1706 V HA 0.742 4.863 4.120 0.002 0.000 0.316 1706 V C -0.335 175.872 176.094 0.189 0.000 1.125 1706 V CA -1.030 61.473 62.300 0.338 0.000 1.026 1706 V CB 1.657 33.702 31.823 0.370 0.000 1.080 1706 V HN 0.556 nan 8.190 nan 0.000 0.444 1707 V N 0.751 120.726 119.914 0.102 0.000 2.409 1707 V HA 0.441 4.562 4.120 0.002 0.000 0.291 1707 V C -0.087 175.799 176.094 -0.348 0.000 1.020 1707 V CA -0.328 61.914 62.300 -0.097 0.000 0.848 1707 V CB 1.171 32.965 31.823 -0.047 0.000 0.990 1707 V HN 1.178 nan 8.190 nan 0.000 0.430 1708 c N 6.613 124.845 118.600 -0.613 0.000 2.295 1708 c HA 0.668 5.239 4.570 0.002 0.000 0.331 1708 c C 0.039 173.811 174.090 -0.531 0.000 1.280 1708 c CA -0.573 55.122 56.329 -1.058 0.000 1.746 1708 c CB -0.268 41.451 42.510 -1.318 0.000 2.328 1708 c HN 0.989 nan 8.230 nan 0.000 0.521 1709 K N 4.170 124.310 120.400 -0.433 0.000 2.318 1709 K HA 0.749 5.070 4.320 0.002 0.000 0.249 1709 K C -0.933 175.521 176.600 -0.244 0.000 0.942 1709 K CA -0.654 55.477 56.287 -0.260 0.000 0.808 1709 K CB 2.119 34.510 32.500 -0.181 0.000 1.189 1709 K HN 0.639 nan 8.250 nan 0.000 0.428 1710 V N -0.594 119.158 119.914 -0.270 0.000 2.638 1710 V HA 0.455 4.577 4.120 0.002 0.000 0.306 1710 V C -1.001 174.921 176.094 -0.287 0.000 1.052 1710 V CA -0.921 61.140 62.300 -0.399 0.000 0.885 1710 V CB 1.623 33.113 31.823 -0.554 0.000 0.999 1710 V HN 0.747 nan 8.190 nan 0.000 0.424 1711 Q N 2.503 122.140 119.800 -0.272 0.000 2.230 1711 Q HA 0.702 5.043 4.340 0.002 0.000 0.253 1711 Q C -1.039 174.899 176.000 -0.104 0.000 0.919 1711 Q CA 0.090 55.801 55.803 -0.154 0.000 0.908 1711 Q CB 1.150 29.816 28.738 -0.119 0.000 1.245 1711 Q HN 1.077 nan 8.270 nan 0.000 0.437 1712 H N 2.134 121.093 119.070 -0.186 0.000 3.140 1712 H HA 0.249 4.806 4.556 0.002 0.000 0.336 1712 H C -2.456 172.817 175.328 -0.092 0.000 1.142 1712 H CA -1.391 54.560 56.048 -0.162 0.000 1.308 1712 H CB 1.683 31.326 29.762 -0.198 0.000 1.970 1712 H HN 0.464 nan 8.280 nan 0.000 0.521 1713 P HA -0.120 nan 4.420 nan 0.000 0.216 1713 P C 0.322 177.483 177.300 -0.231 0.000 1.150 1713 P CA 1.466 64.395 63.100 -0.286 0.000 0.843 1713 P CB 0.297 31.814 31.700 -0.305 0.000 0.787 1714 N N -1.284 117.225 118.700 -0.318 0.000 2.383 1714 N HA 0.287 5.028 4.740 0.002 0.000 0.192 1714 N C 0.183 175.696 175.510 0.006 0.000 1.141 1714 N CA 0.632 53.628 53.050 -0.091 0.000 0.851 1714 N CB 0.139 38.624 38.487 -0.003 0.000 0.976 1714 N HN 0.086 nan 8.380 nan 0.000 0.465 1715 G N 0.043 108.842 108.800 -0.001 0.000 2.760 1715 G HA2 -0.119 3.842 3.960 0.002 0.000 0.540 1715 G HA3 -0.119 3.842 3.960 0.002 0.000 0.540 1715 G C -1.582 173.320 174.900 0.003 0.000 1.476 1715 G CA -1.055 44.049 45.100 0.005 0.000 0.949 1715 G HN 0.003 nan 8.290 nan 0.000 0.633 1716 N N 1.438 120.116 118.700 -0.036 0.000 2.472 1716 N HA 0.556 5.297 4.740 0.002 0.000 0.277 1716 N C 0.102 175.559 175.510 -0.088 0.000 1.081 1716 N CA 0.078 53.085 53.050 -0.071 0.000 0.973 1716 N CB 1.700 40.144 38.487 -0.072 0.000 1.105 1716 N HN 0.613 nan 8.380 nan 0.000 0.470 1717 K N 0.710 121.034 120.400 -0.127 0.000 2.443 1717 K HA 0.412 4.734 4.320 0.002 0.000 0.251 1717 K C -0.531 175.974 176.600 -0.158 0.000 0.972 1717 K CA -0.806 55.401 56.287 -0.132 0.000 0.833 1717 K CB 2.371 34.786 32.500 -0.142 0.000 1.317 1717 K HN 0.675 nan 8.250 nan 0.000 0.441 1718 E N 1.027 121.139 120.200 -0.147 0.000 2.393 1718 E HA 0.595 4.947 4.350 0.002 0.000 0.273 1718 E C -1.442 175.059 176.600 -0.165 0.000 0.918 1718 E CA -1.097 55.202 56.400 -0.168 0.000 0.773 1718 E CB 2.385 31.999 29.700 -0.143 0.000 1.275 1718 E HN 0.249 nan 8.360 nan 0.000 0.451 1719 K N 0.935 121.219 120.400 -0.194 0.000 2.532 1719 K HA 0.371 4.692 4.320 0.002 0.000 0.265 1719 K C -2.163 174.318 176.600 -0.199 0.000 0.948 1719 K CA -0.447 55.736 56.287 -0.172 0.000 0.842 1719 K CB 2.085 34.493 32.500 -0.154 0.000 1.392 1719 K HN 0.562 nan 8.250 nan 0.000 0.436 1720 D N 1.456 121.740 120.400 -0.192 0.000 2.280 1720 D HA 0.345 4.986 4.640 0.002 0.000 0.236 1720 D C -1.007 175.215 176.300 -0.130 0.000 1.082 1720 D CA -0.419 53.420 54.000 -0.267 0.000 0.834 1720 D CB 1.626 42.098 40.800 -0.547 0.000 1.100 1720 D HN 0.181 nan 8.370 nan 0.000 0.486 1721 V N 4.616 124.517 119.914 -0.022 0.000 2.350 1721 V HA 0.334 4.456 4.120 0.002 0.000 0.276 1721 V C -2.109 174.089 176.094 0.172 0.000 1.028 1721 V CA -1.843 60.521 62.300 0.107 0.000 0.860 1721 V CB 1.174 33.139 31.823 0.237 0.000 0.990 1721 V HN 0.440 nan 8.190 nan 0.000 0.453 1722 P HA 0.218 nan 4.420 nan 0.000 0.268 1722 P C -0.279 177.112 177.300 0.153 0.000 1.205 1722 P CA 0.072 63.275 63.100 0.171 0.000 0.771 1722 P CB 0.678 32.450 31.700 0.120 0.000 0.858 1723 L N 0.000 121.309 121.223 0.143 0.000 2.949 1723 L HA 0.000 4.341 4.340 0.002 0.000 0.249 1723 L CA 0.000 54.905 54.840 0.109 0.000 0.813 1723 L CB 0.000 42.121 42.059 0.103 0.000 0.961 1723 L HN 0.000 nan 8.230 nan 0.000 0.502