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 3eto_1_B DATA FIRST_RESID 1449 DATA SEQUENCE AcELPEcQED AGNKVcSLQc NNHAcGWDGG DcSLNFNDPW KNcTQSLQcW DATA SEQUENCE KYFSDGHcDS QcNSAGcLFD GFDcQRAEGQ cNPLYDQYcK DHFSDGHcDQ DATA SEQUENCE GcNSAEcEWD GLDcAEHVPE RLAAGTLVVV VLMPPEQLRN SSFHFLRELS DATA SEQUENCE RVLHTNVVFK RDAHGQQMIF PYYGXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XMDVRGSIVY LEIDNRQcVQ ASSQcFQSAT DATA SEQUENCE DVAAFLGALA SLGSLNIPYK IEAVQSETV 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 1449 A HA 0.000 nan 4.320 nan 0.000 0.244 1449 A C 0.000 177.523 177.584 -0.101 0.000 1.274 1449 A CA 0.000 51.978 52.037 -0.099 0.000 0.836 1449 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 1450 c N 0.665 119.200 118.600 -0.110 0.000 2.350 1450 c HA 0.744 4.837 4.570 -0.795 0.000 0.348 1450 c C 1.683 175.719 174.090 -0.089 0.000 1.260 1450 c CA 0.858 57.113 56.329 -0.124 0.000 1.966 1450 c CB 0.383 42.809 42.510 -0.140 0.000 2.380 1450 c HN 1.129 nan 8.230 nan 0.000 0.535 1451 E N 3.620 123.768 120.200 -0.086 0.000 1.995 1451 E HA 0.095 3.968 4.350 -0.795 0.000 0.207 1451 E C 1.120 177.690 176.600 -0.050 0.000 1.016 1451 E CA 1.970 58.334 56.400 -0.061 0.000 0.865 1451 E CB -1.202 28.465 29.700 -0.056 0.000 0.797 1451 E HN 1.792 nan 8.360 nan 0.000 0.491 1452 L N 0.436 121.629 121.223 -0.049 0.000 2.417 1452 L HA 0.510 4.373 4.340 -0.795 0.000 0.268 1452 L C -0.926 175.921 176.870 -0.038 0.000 1.158 1452 L CA -0.384 54.434 54.840 -0.038 0.000 0.819 1452 L CB 0.055 42.095 42.059 -0.032 0.000 1.112 1452 L HN 0.229 nan 8.230 nan 0.000 0.458 1453 P HA 0.034 nan 4.420 nan 0.000 0.217 1453 P C 1.547 178.830 177.300 -0.027 0.000 1.151 1453 P CA 1.787 64.869 63.100 -0.029 0.000 0.828 1453 P CB 0.184 31.870 31.700 -0.023 0.000 0.788 1454 E N -1.009 119.177 120.200 -0.023 0.000 2.501 1454 E HA -0.179 3.694 4.350 -0.795 0.000 0.203 1454 E C 1.737 178.322 176.600 -0.024 0.000 1.072 1454 E CA 1.351 57.739 56.400 -0.020 0.000 0.885 1454 E CB -1.960 27.731 29.700 -0.015 0.000 0.813 1454 E HN 0.288 nan 8.360 nan 0.000 0.556 1455 c N -0.637 117.942 118.600 -0.034 0.000 2.525 1455 c HA 0.114 4.207 4.570 -0.795 0.000 0.291 1455 c C 2.667 176.728 174.090 -0.047 0.000 1.351 1455 c CA 0.603 56.906 56.329 -0.043 0.000 1.771 1455 c CB -0.020 42.455 42.510 -0.059 0.000 2.177 1455 c HN 0.653 nan 8.230 nan 0.000 0.510 1456 Q N 1.290 121.062 119.800 -0.047 0.000 2.167 1456 Q HA -0.167 3.696 4.340 -0.795 0.000 0.202 1456 Q C 1.907 177.886 176.000 -0.034 0.000 0.970 1456 Q CA 1.551 57.326 55.803 -0.046 0.000 0.855 1456 Q CB -0.264 28.448 28.738 -0.044 0.000 0.911 1456 Q HN 0.664 nan 8.270 nan 0.000 0.438 1457 E N 0.805 120.988 120.200 -0.028 0.000 2.051 1457 E HA -0.202 3.672 4.350 -0.795 0.000 0.192 1457 E C 0.882 177.471 176.600 -0.018 0.000 0.991 1457 E CA 1.585 57.972 56.400 -0.021 0.000 0.799 1457 E CB -0.188 29.502 29.700 -0.017 0.000 0.748 1457 E HN 0.324 nan 8.360 nan 0.000 0.449 1458 D N -0.800 119.589 120.400 -0.019 0.000 2.348 1458 D HA 0.211 4.374 4.640 -0.795 0.000 0.211 1458 D C -0.441 175.850 176.300 -0.014 0.000 0.998 1458 D CA 0.574 54.566 54.000 -0.013 0.000 0.873 1458 D CB 0.075 40.869 40.800 -0.010 0.000 0.925 1458 D HN 0.293 nan 8.370 nan 0.000 0.524 1459 A N -0.231 122.573 122.820 -0.025 0.000 2.524 1459 A HA 0.453 4.296 4.320 -0.795 0.000 0.250 1459 A C 1.450 179.021 177.584 -0.021 0.000 1.078 1459 A CA 0.446 52.464 52.037 -0.031 0.000 0.761 1459 A CB -0.291 18.680 19.000 -0.049 0.000 1.012 1459 A HN 0.423 nan 8.150 nan 0.000 0.500 1460 G N 2.283 111.075 108.800 -0.014 0.000 2.225 1460 G HA2 -0.296 3.187 3.960 -0.795 0.000 0.267 1460 G HA3 -0.296 3.187 3.960 -0.795 0.000 0.267 1460 G C 0.356 175.256 174.900 0.000 0.000 1.024 1460 G CA 0.657 45.753 45.100 -0.008 0.000 0.784 1460 G HN 1.540 nan 8.290 nan 0.000 0.507 1461 N N 0.083 118.786 118.700 0.005 0.000 2.251 1461 N HA 0.106 4.369 4.740 -0.795 0.000 0.217 1461 N C 0.889 176.410 175.510 0.018 0.000 1.124 1461 N CA 0.307 53.362 53.050 0.009 0.000 0.843 1461 N CB -0.086 38.405 38.487 0.006 0.000 1.024 1461 N HN 0.532 nan 8.380 nan 0.000 0.501 1462 K N -0.652 119.762 120.400 0.022 0.000 3.020 1462 K HA -0.129 3.714 4.320 -0.795 0.000 0.266 1462 K C -1.064 175.554 176.600 0.031 0.000 1.067 1462 K CA 0.668 56.973 56.287 0.030 0.000 0.780 1462 K CB -1.618 30.905 32.500 0.037 0.000 1.220 1462 K HN 0.148 nan 8.250 nan 0.000 0.483 1463 V N 0.792 120.722 119.914 0.027 0.000 2.444 1463 V HA 0.126 3.770 4.120 -0.795 0.000 0.294 1463 V C 0.197 176.309 176.094 0.030 0.000 1.022 1463 V CA -1.084 61.233 62.300 0.028 0.000 0.850 1463 V CB 1.693 33.530 31.823 0.023 0.000 0.992 1463 V HN 0.379 nan 8.190 nan 0.000 0.426 1464 c N 5.405 124.027 118.600 0.037 0.000 2.540 1464 c HA 0.489 4.582 4.570 -0.795 0.000 0.377 1464 c C 0.853 174.967 174.090 0.040 0.000 1.274 1464 c CA -0.055 56.301 56.329 0.045 0.000 1.718 1464 c CB -1.070 41.472 42.510 0.054 0.000 2.391 1464 c HN 0.889 nan 8.230 nan 0.000 0.565 1465 S N 6.218 121.939 115.700 0.035 0.000 2.433 1465 S HA 0.365 4.358 4.470 -0.795 0.000 0.310 1465 S C 0.866 175.487 174.600 0.035 0.000 1.097 1465 S CA -0.680 57.537 58.200 0.029 0.000 1.103 1465 S CB 1.422 64.632 63.200 0.015 0.000 0.992 1465 S HN 0.689 nan 8.310 nan 0.000 0.469 1466 L N 3.457 124.703 121.223 0.039 0.000 2.079 1466 L HA -0.134 3.729 4.340 -0.795 0.000 0.210 1466 L C 2.410 179.302 176.870 0.037 0.000 1.081 1466 L CA 1.751 56.620 54.840 0.048 0.000 0.752 1466 L CB -0.771 41.315 42.059 0.045 0.000 0.896 1466 L HN 0.573 nan 8.230 nan 0.000 0.433 1467 Q N -1.316 118.496 119.800 0.019 0.000 2.170 1467 Q HA -0.148 3.715 4.340 -0.795 0.000 0.203 1467 Q C 2.132 178.124 176.000 -0.014 0.000 0.976 1467 Q CA 1.773 57.579 55.803 0.004 0.000 0.858 1467 Q CB -0.364 28.373 28.738 -0.002 0.000 0.907 1467 Q HN 0.567 nan 8.270 nan 0.000 0.433 1468 c N 0.291 118.882 118.600 -0.015 0.000 2.697 1468 c HA 0.203 4.296 4.570 -0.795 0.000 0.267 1468 c C 0.983 175.042 174.090 -0.052 0.000 1.278 1468 c CA -0.898 55.402 56.329 -0.048 0.000 1.708 1468 c CB -1.324 41.159 42.510 -0.044 0.000 1.860 1468 c HN 0.343 nan 8.230 nan 0.000 0.589 1469 N N 3.644 122.355 118.700 0.018 0.000 3.178 1469 N HA 0.102 4.365 4.740 -0.795 0.000 0.300 1469 N C -0.460 175.121 175.510 0.119 0.000 1.242 1469 N CA 0.205 53.327 53.050 0.120 0.000 1.192 1469 N CB -0.791 37.810 38.487 0.190 0.000 1.463 1469 N HN 0.792 nan 8.380 nan 0.000 0.539 1470 N N -1.809 116.751 118.700 -0.234 0.000 2.732 1470 N HA 0.136 4.399 4.740 -0.795 0.000 0.259 1470 N C 0.565 175.228 175.510 -1.411 0.000 1.402 1470 N CA -0.780 51.936 53.050 -0.557 0.000 0.829 1470 N CB 0.576 38.908 38.487 -0.259 0.000 1.495 1470 N HN -0.032 nan 8.380 nan 0.000 0.511 1471 H N -0.005 118.053 119.070 -1.686 0.000 2.387 1471 H HA -0.092 3.987 4.556 -0.794 0.000 0.299 1471 H C 1.458 176.202 175.328 -0.975 0.000 1.099 1471 H CA 2.157 57.181 56.048 -1.707 0.000 1.315 1471 H CB 0.023 28.759 29.762 -1.710 0.000 1.380 1471 H HN 0.729 nan 8.280 nan 0.000 0.513 1472 A N -0.086 122.364 122.820 -0.616 0.000 2.015 1472 A HA -0.112 3.731 4.320 -0.795 0.000 0.219 1472 A C 2.430 179.755 177.584 -0.431 0.000 1.163 1472 A CA 1.228 53.014 52.037 -0.417 0.000 0.646 1472 A CB -0.652 18.213 19.000 -0.225 0.000 0.806 1472 A HN 0.571 nan 8.150 nan 0.000 0.448 1473 c N -0.793 117.518 118.600 -0.481 0.000 2.693 1473 c HA 0.482 4.575 4.570 -0.795 0.000 0.286 1473 c C 1.729 175.576 174.090 -0.405 0.000 1.277 1473 c CA -0.220 55.893 56.329 -0.360 0.000 1.705 1473 c CB -1.247 41.111 42.510 -0.254 0.000 1.879 1473 c HN 1.002 nan 8.230 nan 0.000 0.607 1474 G N 0.694 109.112 108.800 -0.638 0.000 2.305 1474 G HA2 -0.299 3.184 3.960 -0.795 0.000 0.287 1474 G HA3 -0.299 3.184 3.960 -0.795 0.000 0.287 1474 G C -0.048 174.657 174.900 -0.325 0.000 1.036 1474 G CA 0.100 44.874 45.100 -0.545 0.000 0.887 1474 G HN 0.815 nan 8.290 nan 0.000 0.505 1475 W N -2.086 119.139 121.300 -0.125 0.000 6.199 1475 W HA -0.086 4.096 4.660 -0.798 0.000 0.416 1475 W C 0.715 177.208 176.519 -0.043 0.000 1.636 1475 W CA 0.770 58.084 57.345 -0.053 0.000 1.040 1475 W CB -2.132 27.329 29.460 0.003 0.000 2.854 1475 W HN 1.012 nan 8.180 nan 0.000 1.467 1476 D N -0.062 120.336 120.400 -0.004 0.000 2.697 1476 D HA -0.145 4.018 4.640 -0.795 0.000 0.238 1476 D C 1.313 177.610 176.300 -0.006 0.000 1.152 1476 D CA 2.996 56.992 54.000 -0.008 0.000 0.666 1476 D CB -1.071 39.747 40.800 0.030 0.000 1.037 1476 D HN 1.497 nan 8.370 nan 0.000 0.423 1477 G N -0.616 108.157 108.800 -0.045 0.000 2.283 1477 G HA2 0.051 3.534 3.960 -0.795 0.000 0.280 1477 G HA3 0.051 3.534 3.960 -0.795 0.000 0.280 1477 G C 1.469 176.371 174.900 0.002 0.000 1.029 1477 G CA 0.961 46.037 45.100 -0.040 0.000 0.840 1477 G HN 1.780 nan 8.290 nan 0.000 0.505 1478 G N -1.241 107.596 108.800 0.061 0.000 2.195 1478 G HA2 -0.287 3.196 3.960 -0.795 0.000 0.246 1478 G HA3 -0.287 3.196 3.960 -0.795 0.000 0.246 1478 G C 0.868 175.819 174.900 0.084 0.000 0.984 1478 G CA 0.933 46.086 45.100 0.090 0.000 0.633 1478 G HN 0.622 nan 8.290 nan 0.000 0.525 1479 D N -0.110 120.331 120.400 0.069 0.000 2.219 1479 D HA 0.006 4.169 4.640 -0.795 0.000 0.205 1479 D C 2.108 178.451 176.300 0.072 0.000 0.970 1479 D CA 1.445 55.480 54.000 0.058 0.000 0.851 1479 D CB -0.276 40.549 40.800 0.042 0.000 0.943 1479 D HN 0.542 nan 8.370 nan 0.000 0.488 1480 c N 0.359 119.025 118.600 0.110 0.000 2.791 1480 c HA 0.173 4.266 4.570 -0.795 0.000 0.270 1480 c C 1.544 175.680 174.090 0.077 0.000 1.257 1480 c CA -0.230 56.163 56.329 0.108 0.000 1.699 1480 c CB -0.821 41.782 42.510 0.156 0.000 1.904 1480 c HN 0.225 nan 8.230 nan 0.000 0.603 1481 S N 0.015 115.763 115.700 0.081 0.000 2.592 1481 S HA 0.452 4.445 4.470 -0.795 0.000 0.243 1481 S C 0.374 174.992 174.600 0.030 0.000 1.160 1481 S CA -0.238 57.967 58.200 0.008 0.000 1.145 1481 S CB -0.760 62.449 63.200 0.015 0.000 0.909 1481 S HN 0.479 nan 8.310 nan 0.000 0.487 1482 L N 0.710 121.948 121.223 0.025 0.000 3.843 1482 L HA -0.282 3.581 4.340 -0.795 0.000 0.411 1482 L C -0.020 176.885 176.870 0.058 0.000 1.205 1482 L CA 0.311 55.166 54.840 0.025 0.000 0.945 1482 L CB -2.519 39.533 42.059 -0.010 0.000 1.929 1482 L HN 0.597 nan 8.230 nan 0.000 0.934 1483 N N -2.078 116.659 118.700 0.062 0.000 2.753 1483 N HA -0.239 4.024 4.740 -0.795 0.000 0.251 1483 N C -0.198 175.346 175.510 0.057 0.000 1.097 1483 N CA 1.586 54.665 53.050 0.048 0.000 0.786 1483 N CB -1.135 37.368 38.487 0.026 0.000 1.137 1483 N HN 0.550 nan 8.380 nan 0.000 0.566 1484 F N 2.015 121.936 119.950 -0.048 0.000 2.371 1484 F HA 0.313 4.360 4.527 -0.800 0.000 0.363 1484 F C 0.474 176.252 175.800 -0.037 0.000 1.122 1484 F CA -0.786 57.175 58.000 -0.064 0.000 1.129 1484 F CB 0.383 39.314 39.000 -0.115 0.000 1.173 1484 F HN -0.106 nan 8.300 nan 0.000 0.489 1485 N N 6.203 124.688 118.700 -0.357 0.000 2.470 1485 N HA 0.092 4.355 4.740 -0.795 0.000 0.268 1485 N C -1.366 174.089 175.510 -0.091 0.000 1.136 1485 N CA -0.056 52.894 53.050 -0.166 0.000 0.961 1485 N CB 0.266 38.636 38.487 -0.197 0.000 1.067 1485 N HN 0.507 nan 8.380 nan 0.000 0.468 1486 D N 1.260 121.744 120.400 0.141 0.000 3.278 1486 D HA -0.111 4.052 4.640 -0.795 0.000 0.233 1486 D C -1.906 174.570 176.300 0.294 0.000 1.149 1486 D CA -0.085 54.066 54.000 0.251 0.000 0.957 1486 D CB -0.650 40.227 40.800 0.128 0.000 0.913 1486 D HN 0.428 nan 8.370 nan 0.000 0.409 1487 P HA -0.140 nan 4.420 nan 0.000 0.219 1487 P C 1.151 178.262 177.300 -0.315 0.000 1.146 1487 P CA 1.080 64.053 63.100 -0.211 0.000 0.808 1487 P CB 0.123 31.274 31.700 -0.916 0.000 0.779 1488 W N 0.459 121.842 121.300 0.139 0.000 3.330 1488 W HA 0.143 4.327 4.660 -0.793 0.000 0.348 1488 W C 1.487 178.127 176.519 0.202 0.000 1.205 1488 W CA 0.086 57.545 57.345 0.189 0.000 1.841 1488 W CB -0.252 29.425 29.460 0.362 0.000 1.084 1488 W HN 0.167 nan 8.180 nan 0.000 0.665 1489 K N 0.419 121.004 120.400 0.308 0.000 2.218 1489 K HA -0.198 3.646 4.320 -0.795 0.000 0.205 1489 K C 0.606 177.309 176.600 0.171 0.000 1.046 1489 K CA 1.283 57.699 56.287 0.215 0.000 0.933 1489 K CB -0.379 32.201 32.500 0.134 0.000 0.728 1489 K HN 0.025 nan 8.250 nan 0.000 0.454 1490 N N 0.396 119.185 118.700 0.150 0.000 2.279 1490 N HA 0.053 4.316 4.740 -0.795 0.000 0.226 1490 N C -0.842 174.747 175.510 0.132 0.000 1.126 1490 N CA -0.070 53.048 53.050 0.114 0.000 0.846 1490 N CB 0.272 38.802 38.487 0.071 0.000 1.050 1490 N HN 0.177 nan 8.380 nan 0.000 0.502 1491 c N 0.742 119.465 118.600 0.205 0.000 2.455 1491 c HA 0.356 4.449 4.570 -0.795 0.000 0.320 1491 c C 0.505 174.724 174.090 0.216 0.000 1.226 1491 c CA -0.347 56.117 56.329 0.225 0.000 1.569 1491 c CB 0.383 43.108 42.510 0.358 0.000 2.200 1491 c HN 0.264 nan 8.230 nan 0.000 0.491 1492 T N 4.606 119.252 114.554 0.154 0.000 2.778 1492 T HA -0.046 3.827 4.350 -0.795 0.000 0.282 1492 T C 1.218 176.005 174.700 0.145 0.000 0.983 1492 T CA 0.805 62.980 62.100 0.126 0.000 1.193 1492 T CB 0.557 69.475 68.868 0.085 0.000 0.938 1492 T HN 0.891 nan 8.240 nan 0.000 0.523 1493 Q N 3.299 123.203 119.800 0.173 0.000 2.152 1493 Q HA -0.184 3.680 4.340 -0.795 0.000 0.206 1493 Q C 2.322 178.405 176.000 0.138 0.000 0.985 1493 Q CA 1.960 57.903 55.803 0.234 0.000 0.863 1493 Q CB -0.144 28.735 28.738 0.234 0.000 0.904 1493 Q HN 0.857 nan 8.270 nan 0.000 0.422 1494 S N -0.304 115.443 115.700 0.078 0.000 2.442 1494 S HA -0.100 3.893 4.470 -0.795 0.000 0.236 1494 S C 1.780 176.359 174.600 -0.034 0.000 1.007 1494 S CA 0.753 58.969 58.200 0.027 0.000 0.965 1494 S CB -0.355 62.865 63.200 0.033 0.000 0.773 1494 S HN 0.452 nan 8.310 nan 0.000 0.504 1495 L N 0.447 121.647 121.223 -0.040 0.000 2.291 1495 L HA 0.041 3.904 4.340 -0.795 0.000 0.214 1495 L C 1.018 177.756 176.870 -0.218 0.000 1.120 1495 L CA 0.624 55.425 54.840 -0.066 0.000 0.799 1495 L CB -0.876 41.179 42.059 -0.007 0.000 0.925 1495 L HN 0.368 nan 8.230 nan 0.000 0.446 1496 Q N -1.583 117.885 119.800 -0.553 0.000 2.451 1496 Q HA -0.288 3.575 4.340 -0.795 0.000 0.305 1496 Q C 1.339 176.479 176.000 -1.433 0.000 1.345 1496 Q CA 0.376 55.260 55.803 -1.530 0.000 0.854 1496 Q CB -2.308 25.786 28.738 -1.074 0.000 1.162 1496 Q HN 0.540 nan 8.270 nan 0.000 0.440 1497 c N -0.956 117.176 118.600 -0.779 0.000 2.419 1497 c HA -0.165 3.928 4.570 -0.795 0.000 0.281 1497 c C 2.240 175.994 174.090 -0.560 0.000 1.336 1497 c CA 1.029 57.169 56.329 -0.315 0.000 1.770 1497 c CB -1.332 41.256 42.510 0.130 0.000 1.929 1497 c HN 0.935 nan 8.230 nan 0.000 0.509 1498 W N 1.831 122.482 121.300 -1.081 0.000 2.364 1498 W HA -0.111 4.073 4.660 -0.793 0.000 0.281 1498 W C 1.851 178.013 176.519 -0.595 0.000 1.219 1498 W CA 1.102 57.617 57.345 -1.384 0.000 1.220 1498 W CB -0.841 27.628 29.460 -1.652 0.000 1.127 1498 W HN 0.047 nan 8.180 nan 0.000 0.556 1499 K N 0.032 119.786 120.400 -1.077 0.000 2.147 1499 K HA -0.128 3.715 4.320 -0.795 0.000 0.205 1499 K C 1.296 177.509 176.600 -0.645 0.000 1.049 1499 K CA 1.792 57.514 56.287 -0.942 0.000 0.936 1499 K CB -0.524 30.975 32.500 -1.668 0.000 0.722 1499 K HN 0.506 nan 8.250 nan 0.000 0.446 1500 Y N -2.382 117.869 120.300 -0.081 0.000 2.430 1500 Y HA 0.225 4.298 4.550 -0.794 0.000 0.248 1500 Y C 0.170 176.139 175.900 0.114 0.000 1.108 1500 Y CA -1.202 56.909 58.100 0.019 0.000 1.264 1500 Y CB 0.146 38.602 38.460 -0.007 0.000 1.172 1500 Y HN -0.161 nan 8.280 nan 0.000 0.520 1501 F N 2.343 122.365 119.950 0.120 0.000 2.580 1501 F HA 0.016 4.067 4.527 -0.794 0.000 0.398 1501 F C 1.329 177.200 175.800 0.118 0.000 1.023 1501 F CA 0.503 58.608 58.000 0.175 0.000 1.188 1501 F CB 0.421 39.616 39.000 0.326 0.000 1.005 1501 F HN 0.023 nan 8.300 nan 0.000 0.546 1502 S N 3.574 118.957 115.700 -0.530 0.000 3.631 1502 S HA -0.248 3.745 4.470 -0.795 0.000 0.366 1502 S C 0.308 174.841 174.600 -0.112 0.000 0.993 1502 S CA 0.993 58.924 58.200 -0.448 0.000 1.167 1502 S CB -1.410 61.300 63.200 -0.817 0.000 0.909 1502 S HN 0.929 nan 8.310 nan 0.000 0.478 1503 D N -0.460 119.939 120.400 -0.001 0.000 2.462 1503 D HA 0.401 4.564 4.640 -0.795 0.000 0.221 1503 D C 1.397 177.746 176.300 0.082 0.000 1.173 1503 D CA 0.661 54.700 54.000 0.065 0.000 0.831 1503 D CB -0.351 40.519 40.800 0.118 0.000 1.001 1503 D HN 0.902 nan 8.370 nan 0.000 0.499 1504 G N 0.281 109.119 108.800 0.062 0.000 2.184 1504 G HA2 -0.310 3.173 3.960 -0.795 0.000 0.264 1504 G HA3 -0.310 3.173 3.960 -0.795 0.000 0.264 1504 G C 0.014 174.986 174.900 0.120 0.000 0.975 1504 G CA 0.530 45.676 45.100 0.076 0.000 0.642 1504 G HN 0.709 nan 8.290 nan 0.000 0.536 1505 H N -0.261 118.824 119.070 0.025 0.000 2.466 1505 H HA 0.464 4.543 4.556 -0.795 0.000 0.338 1505 H C 0.322 175.660 175.328 0.017 0.000 1.091 1505 H CA -0.157 55.901 56.048 0.017 0.000 1.207 1505 H CB 1.399 31.169 29.762 0.013 0.000 1.466 1505 H HN 0.317 nan 8.280 nan 0.000 0.493 1506 c N 6.315 124.629 118.600 -0.478 0.000 2.624 1506 c HA 0.131 4.224 4.570 -0.795 0.000 0.397 1506 c C -0.158 173.677 174.090 -0.426 0.000 1.331 1506 c CA -0.282 55.843 56.329 -0.339 0.000 1.716 1506 c CB -1.237 41.132 42.510 -0.235 0.000 2.452 1506 c HN 0.710 nan 8.230 nan 0.000 0.586 1507 D N 5.008 125.310 120.400 -0.162 0.000 2.458 1507 D HA 0.104 4.267 4.640 -0.795 0.000 0.258 1507 D C 0.988 177.258 176.300 -0.050 0.000 1.134 1507 D CA 0.063 53.996 54.000 -0.111 0.000 0.915 1507 D CB 1.418 42.175 40.800 -0.072 0.000 1.028 1507 D HN 0.836 nan 8.370 nan 0.000 0.508 1508 S N 1.434 117.100 115.700 -0.058 0.000 2.474 1508 S HA -0.219 3.774 4.470 -0.795 0.000 0.235 1508 S C 1.770 176.376 174.600 0.011 0.000 0.997 1508 S CA 0.416 58.608 58.200 -0.012 0.000 0.949 1508 S CB -0.018 63.170 63.200 -0.019 0.000 0.766 1508 S HN 0.427 nan 8.310 nan 0.000 0.517 1509 Q N 0.591 120.386 119.800 -0.008 0.000 2.437 1509 Q HA 0.024 3.887 4.340 -0.795 0.000 0.210 1509 Q C 1.168 177.193 176.000 0.043 0.000 0.972 1509 Q CA 1.012 56.820 55.803 0.007 0.000 0.903 1509 Q CB -1.010 27.716 28.738 -0.019 0.000 0.967 1509 Q HN 0.635 nan 8.270 nan 0.000 0.486 1510 c N 1.377 120.016 118.600 0.066 0.000 3.104 1510 c HA 0.278 4.371 4.570 -0.795 0.000 0.284 1510 c C 0.796 174.971 174.090 0.141 0.000 1.326 1510 c CA -0.610 55.794 56.329 0.124 0.000 1.725 1510 c CB -1.139 41.478 42.510 0.178 0.000 2.156 1510 c HN 0.391 nan 8.230 nan 0.000 0.638 1511 N N 2.568 121.342 118.700 0.123 0.000 3.188 1511 N HA 0.155 4.418 4.740 -0.795 0.000 0.279 1511 N C -0.191 175.438 175.510 0.198 0.000 1.213 1511 N CA 0.327 53.485 53.050 0.181 0.000 1.138 1511 N CB 0.041 38.615 38.487 0.145 0.000 1.417 1511 N HN 0.605 nan 8.380 nan 0.000 0.526 1512 S N -0.632 115.131 115.700 0.106 0.000 2.588 1512 S HA 0.703 4.696 4.470 -0.795 0.000 0.275 1512 S C 1.042 175.372 174.600 -0.450 0.000 1.130 1512 S CA -0.410 57.788 58.200 -0.003 0.000 0.855 1512 S CB 1.199 64.411 63.200 0.020 0.000 1.116 1512 S HN 0.176 nan 8.310 nan 0.000 0.472 1513 A N 1.615 124.043 122.820 -0.653 0.000 1.892 1513 A HA 0.106 3.949 4.320 -0.795 0.000 0.218 1513 A C 2.088 179.490 177.584 -0.304 0.000 1.188 1513 A CA 2.162 53.651 52.037 -0.913 0.000 0.631 1513 A CB -1.758 17.053 19.000 -0.315 0.000 0.822 1513 A HN 1.437 nan 8.150 nan 0.000 0.447 1514 G N -1.748 106.975 108.800 -0.129 0.000 2.471 1514 G HA2 -0.122 3.361 3.960 -0.795 0.000 0.219 1514 G HA3 -0.122 3.361 3.960 -0.795 0.000 0.219 1514 G C 1.089 175.995 174.900 0.011 0.000 1.125 1514 G CA 1.239 46.324 45.100 -0.025 0.000 0.775 1514 G HN 0.539 nan 8.290 nan 0.000 0.548 1515 c N 0.867 119.474 118.600 0.012 0.000 2.614 1515 c HA 0.447 4.540 4.570 -0.795 0.000 0.299 1515 c C 1.153 175.318 174.090 0.125 0.000 1.293 1515 c CA -0.730 55.684 56.329 0.141 0.000 1.713 1515 c CB -1.696 40.912 42.510 0.163 0.000 1.890 1515 c HN 0.533 nan 8.230 nan 0.000 0.602 1516 L N -1.237 119.975 121.223 -0.018 0.000 4.001 1516 L HA -0.262 3.601 4.340 -0.795 0.000 0.413 1516 L C 0.427 177.418 176.870 0.203 0.000 1.185 1516 L CA -0.047 54.887 54.840 0.156 0.000 0.963 1516 L CB -2.653 39.469 42.059 0.106 0.000 1.976 1516 L HN 0.368 nan 8.230 nan 0.000 0.939 1517 F N -1.071 118.935 119.950 0.093 0.000 3.105 1517 F HA -0.273 3.777 4.527 -0.795 0.000 0.280 1517 F C 1.269 177.063 175.800 -0.009 0.000 0.894 1517 F CA 1.672 59.633 58.000 -0.064 0.000 0.992 1517 F CB -2.106 36.686 39.000 -0.346 0.000 1.047 1517 F HN 0.583 nan 8.300 nan 0.000 0.607 1518 D N -0.210 120.350 120.400 0.267 0.000 2.751 1518 D HA -0.126 4.037 4.640 -0.795 0.000 0.233 1518 D C 1.262 177.554 176.300 -0.014 0.000 1.149 1518 D CA 2.055 56.192 54.000 0.228 0.000 0.682 1518 D CB -1.134 39.758 40.800 0.154 0.000 1.068 1518 D HN 1.443 nan 8.370 nan 0.000 0.429 1519 G N -0.589 108.144 108.800 -0.112 0.000 2.187 1519 G HA2 -0.307 3.176 3.960 -0.795 0.000 0.261 1519 G HA3 -0.307 3.176 3.960 -0.795 0.000 0.261 1519 G C 0.879 175.682 174.900 -0.161 0.000 1.000 1519 G CA 0.326 45.101 45.100 -0.541 0.000 0.718 1519 G HN 0.950 nan 8.290 nan 0.000 0.519 1520 F N -2.117 117.883 119.950 0.083 0.000 2.746 1520 F HA -0.190 3.859 4.527 -0.796 0.000 0.315 1520 F C 1.314 177.102 175.800 -0.019 0.000 0.666 1520 F CA 0.702 58.678 58.000 -0.039 0.000 1.381 1520 F CB -1.973 36.866 39.000 -0.268 0.000 1.739 1520 F HN 0.297 nan 8.300 nan 0.000 0.322 1521 D N -0.662 119.797 120.400 0.098 0.000 2.265 1521 D HA -0.087 4.076 4.640 -0.795 0.000 0.208 1521 D C 1.843 178.167 176.300 0.040 0.000 0.977 1521 D CA 1.647 55.680 54.000 0.055 0.000 0.871 1521 D CB -0.193 40.616 40.800 0.014 0.000 0.925 1521 D HN 0.536 nan 8.370 nan 0.000 0.485 1522 c N 0.274 118.907 118.600 0.053 0.000 2.791 1522 c HA 0.171 4.264 4.570 -0.795 0.000 0.270 1522 c C 1.136 175.247 174.090 0.036 0.000 1.257 1522 c CA -0.691 55.651 56.329 0.022 0.000 1.699 1522 c CB -0.900 41.622 42.510 0.021 0.000 1.904 1522 c HN 0.256 nan 8.230 nan 0.000 0.603 1523 Q N 2.274 122.119 119.800 0.075 0.000 2.299 1523 Q HA 0.200 4.063 4.340 -0.795 0.000 0.246 1523 Q C 0.585 176.605 176.000 0.034 0.000 0.935 1523 Q CA -0.395 55.440 55.803 0.054 0.000 0.887 1523 Q CB 0.656 29.447 28.738 0.089 0.000 1.223 1523 Q HN 0.593 nan 8.270 nan 0.000 0.439 1524 R N 1.992 122.498 120.500 0.010 0.000 2.523 1524 R HA 0.099 3.962 4.340 -0.795 0.000 0.281 1524 R C -0.656 175.644 176.300 -0.001 0.000 0.969 1524 R CA 0.339 56.439 56.100 0.001 0.000 1.093 1524 R CB 0.065 30.361 30.300 -0.007 0.000 0.917 1524 R HN 0.555 nan 8.270 nan 0.000 0.408 1525 A N 3.248 126.067 122.820 -0.001 0.000 2.507 1525 A HA 0.013 3.857 4.320 -0.795 0.000 0.235 1525 A C 0.276 177.838 177.584 -0.037 0.000 1.070 1525 A CA 0.117 52.149 52.037 -0.008 0.000 0.768 1525 A CB 0.257 19.254 19.000 -0.004 0.000 1.011 1525 A HN 0.988 nan 8.150 nan 0.000 0.502 1526 E N 0.109 120.272 120.200 -0.062 0.000 2.467 1526 E HA 0.386 4.259 4.350 -0.795 0.000 0.213 1526 E C 0.861 177.403 176.600 -0.096 0.000 0.823 1526 E CA 0.636 56.975 56.400 -0.101 0.000 1.233 1526 E CB 0.661 30.257 29.700 -0.172 0.000 1.233 1526 E HN 1.492 nan 8.360 nan 0.000 0.585 1527 G N 1.746 110.500 108.800 -0.077 0.000 2.741 1527 G HA2 -0.251 3.232 3.960 -0.795 0.000 0.222 1527 G HA3 -0.251 3.232 3.960 -0.795 0.000 0.222 1527 G C -0.377 174.469 174.900 -0.089 0.000 1.364 1527 G CA -0.045 45.015 45.100 -0.067 0.000 0.866 1527 G HN 0.141 nan 8.290 nan 0.000 0.555 1528 Q N -1.007 118.749 119.800 -0.072 0.000 2.166 1528 Q HA 0.500 4.363 4.340 -0.795 0.000 0.226 1528 Q C 0.539 176.491 176.000 -0.079 0.000 0.989 1528 Q CA -0.195 55.560 55.803 -0.079 0.000 0.966 1528 Q CB 0.984 29.689 28.738 -0.054 0.000 1.173 1528 Q HN 1.227 nan 8.270 nan 0.000 0.509 1529 c N 2.652 121.208 118.600 -0.073 0.000 2.638 1529 c HA 0.025 4.118 4.570 -0.795 0.000 0.410 1529 c C 0.706 174.782 174.090 -0.024 0.000 1.404 1529 c CA -0.142 56.161 56.329 -0.044 0.000 1.651 1529 c CB -1.725 40.771 42.510 -0.024 0.000 2.495 1529 c HN 0.833 nan 8.230 nan 0.000 0.606 1530 N N 7.586 126.278 118.700 -0.013 0.000 2.034 1530 N HA -0.090 4.173 4.740 -0.795 0.000 0.293 1530 N C -0.933 174.518 175.510 -0.099 0.000 1.336 1530 N CA -0.441 52.570 53.050 -0.065 0.000 0.819 1530 N CB 0.749 39.205 38.487 -0.051 0.000 1.071 1530 N HN 0.541 nan 8.380 nan 0.000 0.495 1531 P HA -0.170 nan 4.420 nan 0.000 0.219 1531 P C 1.589 178.807 177.300 -0.136 0.000 1.146 1531 P CA 0.492 63.536 63.100 -0.094 0.000 0.808 1531 P CB 0.329 31.980 31.700 -0.082 0.000 0.779 1532 L N -1.332 119.710 121.223 -0.302 0.000 2.191 1532 L HA -0.090 3.774 4.340 -0.795 0.000 0.212 1532 L C 1.895 178.607 176.870 -0.264 0.000 1.103 1532 L CA 1.743 56.337 54.840 -0.411 0.000 0.769 1532 L CB -1.122 40.477 42.059 -0.767 0.000 0.908 1532 L HN -0.020 nan 8.230 nan 0.000 0.438 1533 Y N -3.210 117.094 120.300 0.007 0.000 2.453 1533 Y HA 0.101 4.174 4.550 -0.795 0.000 0.247 1533 Y C 1.856 177.811 175.900 0.091 0.000 1.124 1533 Y CA -0.102 58.016 58.100 0.031 0.000 1.243 1533 Y CB 0.168 38.615 38.460 -0.021 0.000 1.213 1533 Y HN 0.117 nan 8.280 nan 0.000 0.523 1534 D N 1.103 121.601 120.400 0.163 0.000 2.123 1534 D HA -0.223 3.940 4.640 -0.795 0.000 0.196 1534 D C 2.122 178.505 176.300 0.138 0.000 0.992 1534 D CA 1.517 55.589 54.000 0.120 0.000 0.833 1534 D CB 0.247 41.074 40.800 0.045 0.000 0.954 1534 D HN 0.162 nan 8.370 nan 0.000 0.455 1535 Q N -1.049 118.834 119.800 0.139 0.000 2.079 1535 Q HA -0.163 3.700 4.340 -0.795 0.000 0.200 1535 Q C 1.923 178.037 176.000 0.190 0.000 0.974 1535 Q CA 1.424 57.300 55.803 0.122 0.000 0.840 1535 Q CB -0.701 28.094 28.738 0.095 0.000 0.898 1535 Q HN 0.585 nan 8.270 nan 0.000 0.430 1536 Y N -0.578 119.816 120.300 0.157 0.000 2.145 1536 Y HA -0.308 3.766 4.550 -0.794 0.000 0.286 1536 Y C 2.244 178.329 175.900 0.309 0.000 1.145 1536 Y CA 1.879 60.129 58.100 0.249 0.000 1.148 1536 Y CB -0.438 38.106 38.460 0.140 0.000 0.981 1536 Y HN 0.248 nan 8.280 nan 0.000 0.507 1537 c N 0.975 119.843 118.600 0.446 0.000 2.413 1537 c HA -0.191 3.902 4.570 -0.795 0.000 0.276 1537 c C 2.620 176.844 174.090 0.223 0.000 1.236 1537 c CA 1.546 58.075 56.329 0.332 0.000 1.735 1537 c CB -1.026 41.636 42.510 0.253 0.000 2.031 1537 c HN 0.546 nan 8.230 nan 0.000 0.474 1538 K N 0.667 121.148 120.400 0.136 0.000 2.032 1538 K HA -0.174 3.669 4.320 -0.795 0.000 0.209 1538 K C 1.340 177.971 176.600 0.052 0.000 1.048 1538 K CA 1.850 58.178 56.287 0.067 0.000 0.927 1538 K CB -0.357 32.145 32.500 0.002 0.000 0.712 1538 K HN 0.456 nan 8.250 nan 0.000 0.441 1539 D N -0.503 119.876 120.400 -0.036 0.000 2.348 1539 D HA -0.056 4.107 4.640 -0.795 0.000 0.216 1539 D C 0.691 176.698 176.300 -0.489 0.000 0.970 1539 D CA 1.072 54.925 54.000 -0.246 0.000 0.889 1539 D CB 0.072 40.669 40.800 -0.339 0.000 0.912 1539 D HN 0.346 nan 8.370 nan 0.000 0.524 1540 H N -1.809 117.181 119.070 -0.132 0.000 2.674 1540 H HA 0.208 4.288 4.556 -0.794 0.000 0.274 1540 H C -0.442 174.866 175.328 -0.033 0.000 1.121 1540 H CA -0.600 55.355 56.048 -0.155 0.000 1.132 1540 H CB 0.093 29.657 29.762 -0.329 0.000 1.606 1540 H HN -0.020 nan 8.280 nan 0.000 0.558 1541 F N 1.711 121.632 119.950 -0.049 0.000 2.467 1541 F HA 0.224 4.273 4.527 -0.796 0.000 0.362 1541 F C 1.035 176.781 175.800 -0.089 0.000 1.090 1541 F CA -0.017 57.978 58.000 -0.008 0.000 1.202 1541 F CB 0.594 39.618 39.000 0.042 0.000 1.113 1541 F HN 0.063 nan 8.300 nan 0.000 0.541 1542 S N 3.932 119.180 115.700 -0.753 0.000 3.614 1542 S HA -0.241 3.752 4.470 -0.795 0.000 0.360 1542 S C 0.550 174.858 174.600 -0.486 0.000 1.023 1542 S CA 1.008 58.815 58.200 -0.655 0.000 1.114 1542 S CB -1.544 61.184 63.200 -0.787 0.000 0.907 1542 S HN 0.927 nan 8.310 nan 0.000 0.470 1543 D N -0.010 120.171 120.400 -0.365 0.000 2.340 1543 D HA 0.346 4.509 4.640 -0.795 0.000 0.217 1543 D C 1.440 177.481 176.300 -0.433 0.000 1.081 1543 D CA 0.754 54.541 54.000 -0.355 0.000 0.842 1543 D CB -0.537 40.145 40.800 -0.197 0.000 0.934 1543 D HN 1.091 nan 8.370 nan 0.000 0.511 1544 G N 0.403 108.965 108.800 -0.397 0.000 2.143 1544 G HA2 -0.224 3.259 3.960 -0.795 0.000 0.249 1544 G HA3 -0.224 3.259 3.960 -0.795 0.000 0.249 1544 G C -0.271 174.269 174.900 -0.601 0.000 0.981 1544 G CA 0.064 44.879 45.100 -0.475 0.000 0.665 1544 G HN 0.578 nan 8.290 nan 0.000 0.528 1545 H N -0.976 118.061 119.070 -0.054 0.000 2.782 1545 H HA 0.447 4.527 4.556 -0.794 0.000 0.347 1545 H C 0.196 175.518 175.328 -0.011 0.000 1.038 1545 H CA -0.465 55.569 56.048 -0.024 0.000 1.255 1545 H CB 1.052 30.812 29.762 -0.002 0.000 1.623 1545 H HN 0.343 nan 8.280 nan 0.000 0.525 1546 c N 4.403 123.064 118.600 0.101 0.000 2.651 1546 c HA 0.094 4.187 4.570 -0.795 0.000 0.410 1546 c C 0.075 174.213 174.090 0.080 0.000 1.372 1546 c CA 0.014 56.381 56.329 0.064 0.000 1.707 1546 c CB -1.207 41.327 42.510 0.040 0.000 2.501 1546 c HN 0.627 nan 8.230 nan 0.000 0.598 1547 D N 5.784 126.237 120.400 0.087 0.000 2.464 1547 D HA 0.103 4.266 4.640 -0.795 0.000 0.243 1547 D C 0.647 176.983 176.300 0.060 0.000 1.104 1547 D CA -0.229 53.827 54.000 0.094 0.000 0.883 1547 D CB 1.398 42.312 40.800 0.192 0.000 1.050 1547 D HN 0.690 nan 8.370 nan 0.000 0.524 1548 Q N 1.153 120.964 119.800 0.019 0.000 2.167 1548 Q HA -0.065 3.798 4.340 -0.795 0.000 0.202 1548 Q C 2.013 178.002 176.000 -0.018 0.000 0.970 1548 Q CA 0.704 56.516 55.803 0.014 0.000 0.855 1548 Q CB -0.081 28.659 28.738 0.003 0.000 0.911 1548 Q HN 0.563 nan 8.270 nan 0.000 0.438 1549 G N -0.225 108.525 108.800 -0.084 0.000 2.501 1549 G HA2 -0.209 3.274 3.960 -0.795 0.000 0.220 1549 G HA3 -0.209 3.274 3.960 -0.795 0.000 0.220 1549 G C 1.225 176.074 174.900 -0.085 0.000 1.114 1549 G CA 0.919 45.926 45.100 -0.155 0.000 0.757 1549 G HN 0.388 nan 8.290 nan 0.000 0.559 1550 c N -0.120 118.482 118.600 0.002 0.000 3.038 1550 c HA 0.279 4.372 4.570 -0.795 0.000 0.279 1550 c C 1.086 175.200 174.090 0.040 0.000 1.276 1550 c CA -1.121 55.242 56.329 0.057 0.000 1.697 1550 c CB -0.932 41.674 42.510 0.159 0.000 2.032 1550 c HN 0.371 nan 8.230 nan 0.000 0.636 1551 N N 2.552 121.281 118.700 0.049 0.000 3.124 1551 N HA 0.158 4.421 4.740 -0.795 0.000 0.284 1551 N C -0.102 175.444 175.510 0.060 0.000 1.209 1551 N CA 0.308 53.434 53.050 0.127 0.000 1.149 1551 N CB -0.016 38.571 38.487 0.166 0.000 1.434 1551 N HN 0.638 nan 8.380 nan 0.000 0.529 1552 S N -0.706 114.824 115.700 -0.282 0.000 2.638 1552 S HA 0.711 4.704 4.470 -0.795 0.000 0.274 1552 S C 0.954 174.667 174.600 -1.479 0.000 1.157 1552 S CA -0.375 57.389 58.200 -0.728 0.000 0.826 1552 S CB 0.928 63.913 63.200 -0.359 0.000 1.139 1552 S HN 0.140 nan 8.310 nan 0.000 0.474 1553 A N 1.339 123.246 122.820 -1.521 0.000 1.877 1553 A HA -0.095 3.748 4.320 -0.795 0.000 0.216 1553 A C 2.094 179.237 177.584 -0.734 0.000 1.186 1553 A CA 1.736 53.044 52.037 -1.215 0.000 0.620 1553 A CB -1.132 17.553 19.000 -0.526 0.000 0.822 1553 A HN 0.973 nan 8.150 nan 0.000 0.443 1554 E N -0.374 119.525 120.200 -0.502 0.000 2.268 1554 E HA -0.144 3.729 4.350 -0.795 0.000 0.195 1554 E C 1.075 177.514 176.600 -0.269 0.000 0.995 1554 E CA 1.407 57.606 56.400 -0.334 0.000 0.836 1554 E CB -0.673 28.891 29.700 -0.228 0.000 0.763 1554 E HN 0.516 nan 8.360 nan 0.000 0.491 1555 c N 1.381 119.808 118.600 -0.289 0.000 2.668 1555 c HA 0.311 4.404 4.570 -0.795 0.000 0.301 1555 c C -0.060 173.962 174.090 -0.114 0.000 1.351 1555 c CA -0.389 55.849 56.329 -0.151 0.000 1.757 1555 c CB -1.299 41.178 42.510 -0.055 0.000 2.179 1555 c HN 0.311 nan 8.230 nan 0.000 0.586 1556 E N -1.359 118.685 120.200 -0.261 0.000 2.637 1556 E HA -0.255 3.618 4.350 -0.795 0.000 0.265 1556 E C 0.001 176.683 176.600 0.137 0.000 1.073 1556 E CA 0.680 57.043 56.400 -0.061 0.000 0.778 1556 E CB -2.343 27.450 29.700 0.154 0.000 1.362 1556 E HN 0.791 nan 8.360 nan 0.000 0.413 1557 W N -1.337 120.011 121.300 0.081 0.000 5.692 1557 W HA -0.309 3.874 4.660 -0.796 0.000 0.371 1557 W C 0.817 177.367 176.519 0.052 0.000 1.354 1557 W CA 0.833 58.207 57.345 0.048 0.000 0.955 1557 W CB -1.933 27.536 29.460 0.015 0.000 2.465 1557 W HN 0.480 nan 8.180 nan 0.000 1.554 1558 D N -0.368 120.170 120.400 0.230 0.000 2.792 1558 D HA -0.199 3.964 4.640 -0.795 0.000 0.231 1558 D C 1.367 177.617 176.300 -0.082 0.000 1.160 1558 D CA 2.907 57.005 54.000 0.164 0.000 0.697 1558 D CB -1.110 39.760 40.800 0.117 0.000 1.070 1558 D HN 1.247 nan 8.370 nan 0.000 0.426 1559 G N -0.730 107.999 108.800 -0.118 0.000 2.198 1559 G HA2 -0.273 3.210 3.960 -0.795 0.000 0.260 1559 G HA3 -0.273 3.210 3.960 -0.795 0.000 0.260 1559 G C 1.104 175.876 174.900 -0.213 0.000 1.025 1559 G CA 0.375 45.164 45.100 -0.518 0.000 0.769 1559 G HN 1.345 nan 8.290 nan 0.000 0.507 1560 L N -2.880 118.327 121.223 -0.026 0.000 5.044 1560 L HA -0.261 3.602 4.340 -0.795 0.000 0.412 1560 L C 1.758 178.591 176.870 -0.062 0.000 0.971 1560 L CA 1.251 56.075 54.840 -0.028 0.000 1.411 1560 L CB -1.575 40.458 42.059 -0.044 0.000 1.884 1560 L HN 0.340 nan 8.230 nan 0.000 0.631 1561 D N 0.120 120.470 120.400 -0.084 0.000 2.190 1561 D HA -0.136 4.027 4.640 -0.795 0.000 0.200 1561 D C 1.667 177.937 176.300 -0.050 0.000 0.992 1561 D CA 1.934 55.884 54.000 -0.084 0.000 0.854 1561 D CB -0.144 40.610 40.800 -0.077 0.000 0.936 1561 D HN 0.602 nan 8.370 nan 0.000 0.462 1562 c N 0.024 118.618 118.600 -0.010 0.000 2.697 1562 c HA 0.479 4.572 4.570 -0.795 0.000 0.267 1562 c C 1.827 175.902 174.090 -0.026 0.000 1.278 1562 c CA -0.219 56.111 56.329 0.002 0.000 1.708 1562 c CB -0.754 41.789 42.510 0.055 0.000 1.860 1562 c HN 0.263 nan 8.230 nan 0.000 0.589 1563 A N 0.963 123.748 122.820 -0.059 0.000 2.535 1563 A HA 0.149 3.992 4.320 -0.795 0.000 0.273 1563 A C 1.931 179.446 177.584 -0.116 0.000 1.267 1563 A CA 0.104 52.096 52.037 -0.075 0.000 0.940 1563 A CB -0.167 18.782 19.000 -0.085 0.000 1.101 1563 A HN 0.545 nan 8.150 nan 0.000 0.521 1564 E N 0.543 120.621 120.200 -0.202 0.000 2.273 1564 E HA -0.262 3.611 4.350 -0.795 0.000 0.198 1564 E C 0.524 176.946 176.600 -0.297 0.000 1.002 1564 E CA 1.920 58.150 56.400 -0.283 0.000 0.828 1564 E CB -0.778 28.693 29.700 -0.382 0.000 0.747 1564 E HN 0.847 nan 8.360 nan 0.000 0.491 1565 H N -0.341 118.716 119.070 -0.021 0.000 2.551 1565 H HA 0.292 4.372 4.556 -0.794 0.000 0.271 1565 H C -0.131 175.180 175.328 -0.028 0.000 0.984 1565 H CA -0.206 55.829 56.048 -0.021 0.000 1.164 1565 H CB 0.875 30.627 29.762 -0.017 0.000 1.437 1565 H HN -0.094 nan 8.280 nan 0.000 0.550 1566 V N 4.077 124.010 119.914 0.032 0.000 2.394 1566 V HA 0.210 3.853 4.120 -0.795 0.000 0.282 1566 V C -1.897 174.187 176.094 -0.016 0.000 1.031 1566 V CA -2.011 60.287 62.300 -0.003 0.000 0.881 1566 V CB 1.562 33.359 31.823 -0.043 0.000 0.982 1566 V HN 0.119 nan 8.190 nan 0.000 0.451 1567 P HA 0.243 nan 4.420 nan 0.000 0.276 1567 P C -0.181 177.106 177.300 -0.021 0.000 1.252 1567 P CA -0.618 62.475 63.100 -0.011 0.000 0.802 1567 P CB 0.707 32.405 31.700 -0.003 0.000 1.035 1568 E N 0.598 120.789 120.200 -0.015 0.000 2.568 1568 E HA -0.106 3.767 4.350 -0.795 0.000 0.262 1568 E C 0.405 176.998 176.600 -0.011 0.000 0.961 1568 E CA 0.751 57.144 56.400 -0.013 0.000 0.945 1568 E CB 0.231 29.930 29.700 -0.001 0.000 0.924 1568 E HN 0.295 nan 8.360 nan 0.000 0.467 1569 R N 4.453 124.945 120.500 -0.015 0.000 2.494 1569 R HA 0.219 4.082 4.340 -0.795 0.000 0.284 1569 R C -0.862 175.442 176.300 0.007 0.000 1.525 1569 R CA -0.351 55.745 56.100 -0.008 0.000 1.460 1569 R CB 0.077 30.363 30.300 -0.024 0.000 1.134 1569 R HN 0.434 nan 8.270 nan 0.000 0.592 1570 L N 2.652 123.885 121.223 0.017 0.000 2.371 1570 L HA 0.446 4.309 4.340 -0.795 0.000 0.272 1570 L C 0.794 177.689 176.870 0.041 0.000 1.124 1570 L CA -0.631 54.227 54.840 0.029 0.000 0.816 1570 L CB 1.374 43.451 42.059 0.030 0.000 1.129 1570 L HN 0.548 nan 8.230 nan 0.000 0.448 1571 A N 2.643 125.496 122.820 0.055 0.000 2.483 1571 A HA 0.460 4.303 4.320 -0.795 0.000 0.238 1571 A C 0.413 178.029 177.584 0.054 0.000 1.070 1571 A CA -0.083 51.995 52.037 0.069 0.000 0.770 1571 A CB 0.254 19.308 19.000 0.089 0.000 1.008 1571 A HN 0.823 nan 8.150 nan 0.000 0.497 1572 A N 1.239 124.092 122.820 0.054 0.000 2.450 1572 A HA 0.620 4.463 4.320 -0.795 0.000 0.255 1572 A C 1.017 178.627 177.584 0.044 0.000 1.096 1572 A CA 0.668 52.732 52.037 0.046 0.000 0.778 1572 A CB -0.668 18.358 19.000 0.044 0.000 1.031 1572 A HN 2.873 nan 8.150 nan 0.000 0.494 1573 G N 0.938 109.765 108.800 0.044 0.000 2.662 1573 G HA2 0.185 3.668 3.960 -0.795 0.000 0.686 1573 G HA3 0.185 3.668 3.960 -0.795 0.000 0.686 1573 G C -0.427 174.506 174.900 0.054 0.000 1.271 1573 G CA -0.378 44.750 45.100 0.047 0.000 0.816 1573 G HN 1.222 nan 8.290 nan 0.000 0.608 1574 T N 1.070 115.666 114.554 0.070 0.000 2.771 1574 T HA 0.521 4.394 4.350 -0.795 0.000 0.281 1574 T C 0.315 175.048 174.700 0.055 0.000 0.982 1574 T CA -0.325 61.829 62.100 0.090 0.000 0.978 1574 T CB 1.538 70.506 68.868 0.167 0.000 0.930 1574 T HN 1.024 nan 8.240 nan 0.000 0.447 1575 L N 5.690 126.925 121.223 0.019 0.000 2.361 1575 L HA 0.482 4.345 4.340 -0.795 0.000 0.278 1575 L C -0.785 176.048 176.870 -0.061 0.000 1.113 1575 L CA 0.121 54.943 54.840 -0.030 0.000 0.849 1575 L CB 0.267 42.290 42.059 -0.060 0.000 1.155 1575 L HN 0.402 nan 8.230 nan 0.000 0.452 1576 V N 6.029 125.880 119.914 -0.106 0.000 2.495 1576 V HA 0.606 4.250 4.120 -0.795 0.000 0.298 1576 V C -0.453 175.520 176.094 -0.201 0.000 1.031 1576 V CA -0.634 61.511 62.300 -0.258 0.000 0.871 1576 V CB 1.804 33.451 31.823 -0.294 0.000 0.988 1576 V HN 0.538 nan 8.190 nan 0.000 0.432 1577 V N 5.002 124.783 119.914 -0.221 0.000 2.638 1577 V HA 0.459 4.102 4.120 -0.795 0.000 0.306 1577 V C -0.400 175.590 176.094 -0.174 0.000 1.052 1577 V CA -0.697 61.526 62.300 -0.127 0.000 0.885 1577 V CB 2.238 34.062 31.823 0.001 0.000 0.999 1577 V HN 0.579 nan 8.190 nan 0.000 0.424 1578 V N 5.392 125.183 119.914 -0.205 0.000 2.383 1578 V HA 0.463 4.106 4.120 -0.795 0.000 0.275 1578 V C -0.135 175.868 176.094 -0.153 0.000 1.036 1578 V CA -0.399 61.719 62.300 -0.304 0.000 0.889 1578 V CB 1.646 33.130 31.823 -0.564 0.000 0.985 1578 V HN 0.634 nan 8.190 nan 0.000 0.459 1579 V N 6.317 126.162 119.914 -0.116 0.000 2.459 1579 V HA 0.387 4.030 4.120 -0.795 0.000 0.295 1579 V C 0.173 176.270 176.094 0.005 0.000 1.029 1579 V CA -0.668 61.615 62.300 -0.028 0.000 0.874 1579 V CB 1.897 33.674 31.823 -0.076 0.000 0.985 1579 V HN 0.674 nan 8.190 nan 0.000 0.438 1580 L N 5.753 127.004 121.223 0.047 0.000 2.376 1580 L HA 0.476 4.339 4.340 -0.795 0.000 0.250 1580 L C -0.138 176.776 176.870 0.073 0.000 1.335 1580 L CA 0.704 55.584 54.840 0.066 0.000 1.214 1580 L CB -0.573 41.526 42.059 0.066 0.000 1.395 1580 L HN 0.682 nan 8.230 nan 0.000 0.424 1581 M N 2.331 121.972 119.600 0.067 0.000 2.373 1581 M HA 0.443 4.446 4.480 -0.795 0.000 0.290 1581 M C -2.796 173.536 176.300 0.052 0.000 1.143 1581 M CA -1.311 54.027 55.300 0.063 0.000 0.949 1581 M CB 3.081 35.730 32.600 0.081 0.000 1.756 1581 M HN -0.108 nan 8.290 nan 0.000 0.494 1582 P HA 0.206 nan 4.420 nan 0.000 0.269 1582 P C -2.453 174.858 177.300 0.018 0.000 1.209 1582 P CA -0.772 62.361 63.100 0.054 0.000 0.776 1582 P CB 0.164 31.896 31.700 0.053 0.000 0.876 1583 P HA -0.157 nan 4.420 nan 0.000 0.218 1583 P C 1.049 178.313 177.300 -0.059 0.000 1.149 1583 P CA 1.439 64.512 63.100 -0.045 0.000 0.817 1583 P CB 0.012 31.687 31.700 -0.041 0.000 0.785 1584 E N -0.187 119.997 120.200 -0.026 0.000 2.058 1584 E HA -0.235 3.638 4.350 -0.795 0.000 0.194 1584 E C 2.169 178.757 176.600 -0.019 0.000 0.997 1584 E CA 1.263 57.648 56.400 -0.025 0.000 0.801 1584 E CB -0.989 28.710 29.700 -0.002 0.000 0.746 1584 E HN 0.347 nan 8.360 nan 0.000 0.450 1585 Q N -0.221 119.580 119.800 0.002 0.000 2.167 1585 Q HA -0.129 3.735 4.340 -0.795 0.000 0.202 1585 Q C 2.003 178.023 176.000 0.032 0.000 0.970 1585 Q CA 0.768 56.586 55.803 0.024 0.000 0.855 1585 Q CB -0.011 28.749 28.738 0.037 0.000 0.911 1585 Q HN 0.243 nan 8.270 nan 0.000 0.438 1586 L N 0.838 122.055 121.223 -0.010 0.000 2.044 1586 L HA -0.109 3.754 4.340 -0.795 0.000 0.205 1586 L C 2.180 178.984 176.870 -0.109 0.000 1.075 1586 L CA 1.643 56.449 54.840 -0.055 0.000 0.747 1586 L CB -0.391 41.562 42.059 -0.176 0.000 0.903 1586 L HN 0.089 nan 8.230 nan 0.000 0.435 1587 R N -0.399 120.008 120.500 -0.156 0.000 2.117 1587 R HA -0.162 3.701 4.340 -0.795 0.000 0.243 1587 R C 1.637 177.868 176.300 -0.114 0.000 1.143 1587 R CA 1.480 57.456 56.100 -0.206 0.000 0.968 1587 R CB -0.592 29.590 30.300 -0.197 0.000 0.863 1587 R HN 0.433 nan 8.270 nan 0.000 0.444 1588 N N -0.310 118.370 118.700 -0.034 0.000 2.571 1588 N HA -0.064 4.200 4.740 -0.795 0.000 0.189 1588 N C 0.767 176.331 175.510 0.090 0.000 1.154 1588 N CA 0.788 53.853 53.050 0.025 0.000 0.907 1588 N CB 0.479 38.987 38.487 0.035 0.000 0.977 1588 N HN 0.016 nan 8.380 nan 0.000 0.449 1589 S N -1.114 114.651 115.700 0.108 0.000 2.937 1589 S HA 0.106 4.099 4.470 -0.795 0.000 0.252 1589 S C 1.392 176.156 174.600 0.274 0.000 1.022 1589 S CA -0.135 58.215 58.200 0.250 0.000 1.079 1589 S CB -0.159 63.238 63.200 0.328 0.000 1.035 1589 S HN 0.318 nan 8.310 nan 0.000 0.594 1590 S N 0.326 116.071 115.700 0.075 0.000 2.406 1590 S HA 0.026 4.019 4.470 -0.795 0.000 0.228 1590 S C 1.316 176.010 174.600 0.155 0.000 1.020 1590 S CA 0.622 58.837 58.200 0.025 0.000 0.965 1590 S CB -0.679 62.323 63.200 -0.331 0.000 0.798 1590 S HN 0.458 nan 8.310 nan 0.000 0.488 1591 F N 1.627 121.797 119.950 0.368 0.000 2.206 1591 F HA 0.139 4.191 4.527 -0.790 0.000 0.298 1591 F C 2.608 178.633 175.800 0.375 0.000 1.090 1591 F CA 1.011 59.266 58.000 0.426 0.000 1.323 1591 F CB -0.990 38.246 39.000 0.393 0.000 1.028 1591 F HN 0.371 nan 8.300 nan 0.000 0.492 1592 H N -0.945 118.358 119.070 0.389 0.000 2.352 1592 H HA -0.255 3.825 4.556 -0.793 0.000 0.299 1592 H C 2.357 177.834 175.328 0.249 0.000 1.097 1592 H CA 1.642 57.853 56.048 0.272 0.000 1.311 1592 H CB -0.314 29.643 29.762 0.324 0.000 1.377 1592 H HN 0.257 nan 8.280 nan 0.000 0.504 1593 F N 1.479 121.414 119.950 -0.024 0.000 2.069 1593 F HA -0.230 3.822 4.527 -0.792 0.000 0.298 1593 F C 2.332 177.986 175.800 -0.243 0.000 1.113 1593 F CA 1.466 59.182 58.000 -0.473 0.000 1.214 1593 F CB -0.651 38.001 39.000 -0.579 0.000 0.978 1593 F HN 0.080 nan 8.300 nan 0.000 0.474 1594 L N -0.118 121.093 121.223 -0.020 0.000 2.079 1594 L HA -0.244 3.619 4.340 -0.795 0.000 0.210 1594 L C 2.703 179.531 176.870 -0.071 0.000 1.081 1594 L CA 1.742 56.549 54.840 -0.055 0.000 0.752 1594 L CB -0.733 41.487 42.059 0.268 0.000 0.896 1594 L HN 0.145 nan 8.230 nan 0.000 0.433 1595 R N -0.072 120.314 120.500 -0.190 0.000 2.092 1595 R HA -0.139 3.724 4.340 -0.795 0.000 0.231 1595 R C 2.254 178.377 176.300 -0.295 0.000 1.119 1595 R CA 1.099 56.842 56.100 -0.595 0.000 0.970 1595 R CB 0.075 29.780 30.300 -0.993 0.000 0.864 1595 R HN 0.328 nan 8.270 nan 0.000 0.440 1596 E N 0.529 120.596 120.200 -0.222 0.000 2.072 1596 E HA -0.177 3.697 4.350 -0.795 0.000 0.191 1596 E C 2.113 178.595 176.600 -0.197 0.000 0.985 1596 E CA 0.954 57.253 56.400 -0.168 0.000 0.801 1596 E CB -0.086 29.524 29.700 -0.149 0.000 0.750 1596 E HN 0.393 nan 8.360 nan 0.000 0.452 1597 L N 0.928 121.948 121.223 -0.339 0.000 2.056 1597 L HA -0.155 3.708 4.340 -0.795 0.000 0.207 1597 L C 2.557 179.348 176.870 -0.132 0.000 1.078 1597 L CA 0.874 55.536 54.840 -0.296 0.000 0.749 1597 L CB -0.317 41.432 42.059 -0.516 0.000 0.901 1597 L HN 0.031 nan 8.230 nan 0.000 0.433 1598 S N -0.503 115.137 115.700 -0.101 0.000 2.370 1598 S HA -0.256 3.737 4.470 -0.795 0.000 0.226 1598 S C 2.000 176.594 174.600 -0.010 0.000 1.033 1598 S CA 1.443 59.642 58.200 -0.001 0.000 1.011 1598 S CB -0.344 62.910 63.200 0.090 0.000 0.852 1598 S HN 0.347 nan 8.310 nan 0.000 0.457 1599 R N 1.064 121.528 120.500 -0.059 0.000 2.080 1599 R HA -0.129 3.734 4.340 -0.795 0.000 0.236 1599 R C 2.418 178.746 176.300 0.048 0.000 1.137 1599 R CA 1.998 58.058 56.100 -0.066 0.000 0.943 1599 R CB -0.587 29.666 30.300 -0.078 0.000 0.846 1599 R HN 0.449 nan 8.270 nan 0.000 0.431 1600 V N -0.973 118.998 119.914 0.095 0.000 2.427 1600 V HA -0.126 3.518 4.120 -0.795 0.000 0.248 1600 V C 2.023 178.335 176.094 0.364 0.000 1.051 1600 V CA 1.565 64.013 62.300 0.246 0.000 1.048 1600 V CB -0.574 31.373 31.823 0.208 0.000 0.666 1600 V HN 0.261 nan 8.190 nan 0.000 0.456 1601 L N -0.345 121.004 121.223 0.209 0.000 2.554 1601 L HA 0.236 4.099 4.340 -0.795 0.000 0.226 1601 L C 1.119 178.066 176.870 0.128 0.000 1.137 1601 L CA 0.652 55.585 54.840 0.154 0.000 0.863 1601 L CB -1.042 41.072 42.059 0.091 0.000 0.985 1601 L HN 0.518 nan 8.230 nan 0.000 0.451 1602 H N -0.313 118.635 119.070 -0.202 0.000 2.713 1602 H HA -0.188 3.890 4.556 -0.795 0.000 0.311 1602 H C 0.438 175.682 175.328 -0.139 0.000 1.175 1602 H CA 0.520 56.354 56.048 -0.356 0.000 1.143 1602 H CB -1.141 28.014 29.762 -1.011 0.000 1.434 1602 H HN 0.432 nan 8.280 nan 0.000 0.418 1603 T N -0.769 113.847 114.554 0.103 0.000 2.653 1603 T HA 0.318 4.191 4.350 -0.795 0.000 0.306 1603 T C -1.270 173.531 174.700 0.169 0.000 1.426 1603 T CA -0.764 61.427 62.100 0.152 0.000 1.008 1603 T CB 1.395 70.332 68.868 0.116 0.000 1.692 1603 T HN 0.322 nan 8.240 nan 0.000 0.483 1604 N N 0.377 119.167 118.700 0.149 0.000 2.408 1604 N HA 0.624 4.887 4.740 -0.795 0.000 0.280 1604 N C -1.264 174.296 175.510 0.084 0.000 1.002 1604 N CA -0.479 52.661 53.050 0.150 0.000 0.907 1604 N CB 1.920 40.493 38.487 0.144 0.000 1.161 1604 N HN 0.351 nan 8.380 nan 0.000 0.488 1605 V N 2.460 122.414 119.914 0.067 0.000 2.435 1605 V HA 0.613 4.257 4.120 -0.795 0.000 0.290 1605 V C -0.022 176.064 176.094 -0.014 0.000 1.030 1605 V CA -0.750 61.541 62.300 -0.014 0.000 0.881 1605 V CB 1.323 33.085 31.823 -0.102 0.000 0.983 1605 V HN 0.472 nan 8.190 nan 0.000 0.445 1606 V N 1.231 121.118 119.914 -0.045 0.000 3.040 1606 V HA 0.684 4.327 4.120 -0.795 0.000 0.312 1606 V C -0.740 175.302 176.094 -0.087 0.000 1.115 1606 V CA -1.051 61.240 62.300 -0.015 0.000 0.998 1606 V CB 1.940 33.799 31.823 0.060 0.000 1.042 1606 V HN 0.506 nan 8.190 nan 0.000 0.433 1607 F N 1.831 121.823 119.950 0.069 0.000 2.484 1607 F HA 0.419 4.465 4.527 -0.801 0.000 0.360 1607 F C 0.969 176.806 175.800 0.062 0.000 1.101 1607 F CA 0.155 58.192 58.000 0.061 0.000 1.251 1607 F CB 0.723 39.730 39.000 0.012 0.000 1.132 1607 F HN 0.619 nan 8.300 nan 0.000 0.570 1608 K N 3.862 124.428 120.400 0.277 0.000 2.295 1608 K HA 0.242 4.086 4.320 -0.795 0.000 0.270 1608 K C -0.228 176.478 176.600 0.176 0.000 1.011 1608 K CA -0.435 55.971 56.287 0.199 0.000 0.953 1608 K CB 0.560 33.186 32.500 0.210 0.000 0.956 1608 K HN 0.592 nan 8.250 nan 0.000 0.477 1609 R N 2.516 123.079 120.500 0.104 0.000 2.637 1609 R HA 0.141 4.004 4.340 -0.795 0.000 0.291 1609 R C -0.486 175.832 176.300 0.030 0.000 0.963 1609 R CA -0.862 55.273 56.100 0.058 0.000 0.901 1609 R CB 1.364 31.692 30.300 0.047 0.000 1.160 1609 R HN 0.854 nan 8.270 nan 0.000 0.457 1610 D N 1.151 121.558 120.400 0.012 0.000 2.356 1610 D HA 0.097 4.260 4.640 -0.795 0.000 0.258 1610 D C 1.054 177.317 176.300 -0.061 0.000 1.279 1610 D CA -0.324 53.668 54.000 -0.013 0.000 1.016 1610 D CB 0.286 41.092 40.800 0.010 0.000 1.107 1610 D HN 0.402 nan 8.370 nan 0.000 0.544 1611 A N -0.971 121.751 122.820 -0.163 0.000 1.933 1611 A HA -0.183 3.661 4.320 -0.795 0.000 0.218 1611 A C 1.730 179.198 177.584 -0.194 0.000 1.175 1611 A CA 1.408 53.314 52.037 -0.218 0.000 0.628 1611 A CB -1.254 17.548 19.000 -0.331 0.000 0.814 1611 A HN 0.713 nan 8.150 nan 0.000 0.444 1612 H N -1.131 117.941 119.070 0.004 0.000 2.547 1612 H HA 0.354 4.432 4.556 -0.796 0.000 0.274 1612 H C 1.460 176.784 175.328 -0.007 0.000 1.024 1612 H CA 0.230 56.277 56.048 -0.002 0.000 1.155 1612 H CB -0.033 29.726 29.762 -0.005 0.000 1.344 1612 H HN 0.612 nan 8.280 nan 0.000 0.598 1613 G N 1.075 109.910 108.800 0.059 0.000 2.179 1613 G HA2 -0.351 3.132 3.960 -0.795 0.000 0.257 1613 G HA3 -0.351 3.132 3.960 -0.795 0.000 0.257 1613 G C 0.149 175.063 174.900 0.023 0.000 1.010 1613 G CA 0.243 45.365 45.100 0.037 0.000 0.736 1613 G HN 0.446 nan 8.290 nan 0.000 0.513 1614 Q N 0.245 120.053 119.800 0.014 0.000 2.235 1614 Q HA 0.568 4.432 4.340 -0.795 0.000 0.250 1614 Q C 0.610 176.552 176.000 -0.096 0.000 0.909 1614 Q CA -0.396 55.380 55.803 -0.045 0.000 0.910 1614 Q CB 0.542 29.253 28.738 -0.047 0.000 1.223 1614 Q HN 0.517 nan 8.270 nan 0.000 0.432 1615 Q N 2.770 122.462 119.800 -0.181 0.000 2.263 1615 Q HA 0.029 3.893 4.340 -0.795 0.000 0.289 1615 Q C -0.391 175.420 176.000 -0.314 0.000 1.061 1615 Q CA 0.628 56.268 55.803 -0.272 0.000 0.927 1615 Q CB 0.451 28.805 28.738 -0.640 0.000 1.154 1615 Q HN 0.593 nan 8.270 nan 0.000 0.378 1616 M N 4.662 124.193 119.600 -0.115 0.000 2.821 1616 M HA 0.204 4.207 4.480 -0.795 0.000 0.305 1616 M C -0.741 175.471 176.300 -0.147 0.000 1.466 1616 M CA 0.418 55.627 55.300 -0.151 0.000 1.526 1616 M CB -0.258 32.466 32.600 0.207 0.000 1.321 1616 M HN 0.411 nan 8.290 nan 0.000 0.492 1617 I N 2.678 122.895 120.570 -0.588 0.000 2.439 1617 I HA 0.488 4.181 4.170 -0.795 0.000 0.285 1617 I C -0.916 174.858 176.117 -0.572 0.000 1.021 1617 I CA -0.405 60.669 61.300 -0.377 0.000 1.091 1617 I CB 1.266 39.032 38.000 -0.390 0.000 1.242 1617 I HN 0.338 nan 8.210 nan 0.000 0.439 1618 F N 6.375 126.354 119.950 0.048 0.000 2.611 1618 F HA 0.621 4.671 4.527 -0.795 0.000 0.324 1618 F C -2.288 173.493 175.800 -0.032 0.000 1.061 1618 F CA -2.397 55.614 58.000 0.019 0.000 0.954 1618 F CB 1.518 40.563 39.000 0.075 0.000 1.301 1618 F HN 0.183 nan 8.300 nan 0.000 0.482 1619 P HA 0.049 nan 4.420 nan 0.000 0.275 1619 P C -1.525 175.631 177.300 -0.240 0.000 1.228 1619 P CA 0.034 63.039 63.100 -0.158 0.000 0.786 1619 P CB 0.743 32.227 31.700 -0.361 0.000 0.927 1620 Y N 3.223 123.305 120.300 -0.363 0.000 2.328 1620 Y HA 0.460 5.039 4.550 0.048 0.000 0.336 1620 Y C -1.292 174.470 175.900 -0.229 0.000 0.960 1620 Y CA -0.683 57.268 58.100 -0.248 0.000 1.134 1620 Y CB 1.065 39.485 38.460 -0.066 0.000 1.166 1620 Y HN 0.219 nan 8.280 nan 0.000 0.464 1621 Y N 4.421 124.425 120.300 -0.493 0.000 2.445 1621 Y HA 0.682 4.736 4.550 -0.827 0.000 0.332 1621 Y C 0.319 175.872 175.900 -0.579 0.000 1.037 1621 Y CA -1.080 56.766 58.100 -0.424 0.000 1.296 1621 Y CB 1.344 39.699 38.460 -0.175 0.000 1.099 1621 Y HN 0.901 nan 8.280 nan 0.000 0.496 1671 D N 0.401 120.851 120.400 0.083 0.000 2.454 1671 D HA 0.334 4.497 4.640 -0.795 0.000 0.219 1671 D C 0.265 176.630 176.300 0.109 0.000 1.081 1671 D CA 1.174 55.224 54.000 0.085 0.000 0.867 1671 D CB 1.445 42.294 40.800 0.082 0.000 1.054 1671 D HN 0.346 nan 8.370 nan 0.000 0.500 1672 V N -1.942 118.077 119.914 0.175 0.000 3.159 1672 V HA 0.652 4.295 4.120 -0.795 0.000 0.308 1672 V C -0.787 175.465 176.094 0.263 0.000 1.190 1672 V CA -1.156 61.267 62.300 0.205 0.000 1.037 1672 V CB 3.001 34.954 31.823 0.217 0.000 1.060 1672 V HN -0.215 nan 8.190 nan 0.000 0.437 1673 R N -0.323 120.326 120.500 0.250 0.000 2.803 1673 R HA 0.871 4.734 4.340 -0.795 0.000 0.276 1673 R C 0.230 176.715 176.300 0.308 0.000 0.978 1673 R CA 0.312 56.599 56.100 0.312 0.000 0.939 1673 R CB 2.098 32.549 30.300 0.251 0.000 1.179 1673 R HN 1.450 nan 8.270 nan 0.000 0.472 1674 G N 0.245 109.237 108.800 0.320 0.000 2.563 1674 G HA2 0.050 3.533 3.960 -0.795 0.000 0.068 1674 G HA3 0.050 3.533 3.960 -0.795 0.000 0.068 1674 G C -1.452 173.533 174.900 0.142 0.000 1.001 1674 G CA -0.473 44.746 45.100 0.198 0.000 1.188 1674 G HN 0.524 nan 8.290 nan 0.000 0.512 1675 S N -0.255 115.493 115.700 0.079 0.000 2.526 1675 S HA 0.724 4.717 4.470 -0.795 0.000 0.293 1675 S C -0.952 173.649 174.600 0.001 0.000 1.092 1675 S CA -0.338 57.881 58.200 0.033 0.000 0.980 1675 S CB 1.950 65.122 63.200 -0.046 0.000 1.048 1675 S HN 0.785 nan 8.310 nan 0.000 0.483 1676 I N 3.606 124.221 120.570 0.074 0.000 2.406 1676 I HA 0.665 4.358 4.170 -0.795 0.000 0.290 1676 I C -0.940 175.228 176.117 0.085 0.000 0.999 1676 I CA -0.786 60.525 61.300 0.018 0.000 1.124 1676 I CB 0.896 38.952 38.000 0.095 0.000 1.289 1676 I HN 0.530 nan 8.210 nan 0.000 0.441 1677 V N 4.273 124.145 119.914 -0.071 0.000 2.769 1677 V HA 0.584 4.227 4.120 -0.795 0.000 0.312 1677 V C -1.594 174.442 176.094 -0.097 0.000 1.061 1677 V CA -0.590 61.766 62.300 0.094 0.000 0.931 1677 V CB 1.643 33.565 31.823 0.166 0.000 1.010 1677 V HN 0.637 nan 8.190 nan 0.000 0.433 1678 Y N 4.095 124.531 120.300 0.226 0.000 2.328 1678 Y HA 0.784 4.850 4.550 -0.806 0.000 0.333 1678 Y C -0.073 175.906 175.900 0.132 0.000 0.958 1678 Y CA -0.655 57.545 58.100 0.167 0.000 1.167 1678 Y CB 1.789 40.365 38.460 0.193 0.000 1.151 1678 Y HN 0.569 nan 8.280 nan 0.000 0.470 1679 L N 3.425 124.722 121.223 0.123 0.000 2.323 1679 L HA 0.643 4.507 4.340 -0.795 0.000 0.265 1679 L C -0.462 176.427 176.870 0.032 0.000 1.012 1679 L CA -1.099 53.742 54.840 0.002 0.000 0.820 1679 L CB 2.093 44.083 42.059 -0.116 0.000 1.334 1679 L HN 0.496 nan 8.230 nan 0.000 0.427 1680 E N 1.459 121.666 120.200 0.013 0.000 2.277 1680 E HA 0.509 4.382 4.350 -0.795 0.000 0.266 1680 E C -1.364 175.241 176.600 0.008 0.000 0.901 1680 E CA -0.886 55.530 56.400 0.026 0.000 0.782 1680 E CB 3.257 32.984 29.700 0.045 0.000 1.228 1680 E HN 0.219 nan 8.360 nan 0.000 0.424 1681 I N 1.929 122.513 120.570 0.023 0.000 2.330 1681 I HA 0.093 3.786 4.170 -0.795 0.000 0.289 1681 I C -0.362 175.779 176.117 0.041 0.000 1.001 1681 I CA -0.376 60.945 61.300 0.035 0.000 1.193 1681 I CB 0.940 38.974 38.000 0.058 0.000 1.345 1681 I HN 0.258 nan 8.210 nan 0.000 0.461 1682 D N 5.647 126.068 120.400 0.034 0.000 2.427 1682 D HA 0.231 4.394 4.640 -0.795 0.000 0.226 1682 D C 0.197 176.500 176.300 0.006 0.000 1.076 1682 D CA -0.169 53.842 54.000 0.019 0.000 0.849 1682 D CB 0.677 41.484 40.800 0.011 0.000 1.052 1682 D HN 0.290 nan 8.370 nan 0.000 0.515 1683 N N 2.716 121.415 118.700 -0.001 0.000 2.362 1683 N HA -0.021 4.242 4.740 -0.795 0.000 0.204 1683 N C 1.638 177.095 175.510 -0.088 0.000 1.166 1683 N CA 0.006 53.040 53.050 -0.026 0.000 0.831 1683 N CB 0.192 38.681 38.487 0.004 0.000 1.008 1683 N HN 0.587 nan 8.380 nan 0.000 0.472 1684 R N 0.125 120.567 120.500 -0.097 0.000 2.127 1684 R HA -0.147 3.717 4.340 -0.795 0.000 0.238 1684 R C 1.790 177.952 176.300 -0.230 0.000 1.134 1684 R CA 1.303 57.326 56.100 -0.129 0.000 0.975 1684 R CB -0.084 30.156 30.300 -0.100 0.000 0.865 1684 R HN 0.023 nan 8.270 nan 0.000 0.447 1685 Q N 0.690 120.278 119.800 -0.354 0.000 2.226 1685 Q HA 0.016 3.880 4.340 -0.795 0.000 0.199 1685 Q C 2.102 177.698 176.000 -0.672 0.000 0.945 1685 Q CA 1.258 56.651 55.803 -0.683 0.000 0.861 1685 Q CB -0.536 27.513 28.738 -1.148 0.000 0.953 1685 Q HN 0.389 nan 8.270 nan 0.000 0.490 1686 c N -0.059 118.295 118.600 -0.410 0.000 2.353 1686 c HA -0.210 3.883 4.570 -0.795 0.000 0.272 1686 c C 2.501 176.495 174.090 -0.160 0.000 1.165 1686 c CA 2.005 58.236 56.329 -0.163 0.000 1.786 1686 c CB -1.251 41.226 42.510 -0.055 0.000 2.071 1686 c HN 0.576 nan 8.230 nan 0.000 0.451 1687 V N -0.733 119.084 119.914 -0.161 0.000 2.970 1687 V HA -0.139 3.504 4.120 -0.795 0.000 0.260 1687 V C 2.086 178.104 176.094 -0.127 0.000 1.100 1687 V CA 2.120 64.347 62.300 -0.121 0.000 1.122 1687 V CB -1.101 30.670 31.823 -0.087 0.000 0.721 1687 V HN 0.722 nan 8.190 nan 0.000 0.483 1688 Q N 0.737 120.425 119.800 -0.187 0.000 2.311 1688 Q HA 0.183 4.047 4.340 -0.795 0.000 0.203 1688 Q C 2.287 178.221 176.000 -0.110 0.000 0.954 1688 Q CA 1.374 57.079 55.803 -0.163 0.000 0.885 1688 Q CB -0.109 28.492 28.738 -0.227 0.000 0.963 1688 Q HN 0.780 nan 8.270 nan 0.000 0.471 1689 A N 0.604 123.368 122.820 -0.094 0.000 1.973 1689 A HA 0.113 3.956 4.320 -0.795 0.000 0.210 1689 A C 1.103 178.684 177.584 -0.004 0.000 1.200 1689 A CA 0.841 52.890 52.037 0.020 0.000 0.707 1689 A CB 0.440 19.558 19.000 0.197 0.000 0.862 1689 A HN 0.305 nan 8.150 nan 0.000 0.461 1690 S N -3.025 112.646 115.700 -0.049 0.000 2.672 1690 S HA 0.387 4.380 4.470 -0.795 0.000 0.271 1690 S C 0.138 174.667 174.600 -0.119 0.000 1.171 1690 S CA 0.298 58.452 58.200 -0.076 0.000 0.817 1690 S CB 0.789 63.936 63.200 -0.087 0.000 1.150 1690 S HN 0.099 nan 8.310 nan 0.000 0.478 1691 S N 0.608 116.226 115.700 -0.137 0.000 2.603 1691 S HA 0.094 4.087 4.470 -0.795 0.000 0.220 1691 S C 0.418 174.802 174.600 -0.361 0.000 0.967 1691 S CA 0.064 58.172 58.200 -0.154 0.000 0.920 1691 S CB -0.321 62.834 63.200 -0.074 0.000 0.773 1691 S HN 0.573 nan 8.310 nan 0.000 0.529 1692 Q N 1.289 120.761 119.800 -0.548 0.000 3.170 1692 Q HA 0.214 4.077 4.340 -0.795 0.000 0.346 1692 Q C -0.749 174.688 176.000 -0.938 0.000 1.333 1692 Q CA 0.052 55.118 55.803 -1.228 0.000 0.958 1692 Q CB -0.461 27.900 28.738 -0.628 0.000 1.600 1692 Q HN 0.386 nan 8.270 nan 0.000 0.482 1693 c N 0.626 118.870 118.600 -0.594 0.000 2.482 1693 c HA 0.518 4.611 4.570 -0.795 0.000 0.317 1693 c C -0.227 173.903 174.090 0.066 0.000 1.197 1693 c CA -1.019 55.205 56.329 -0.175 0.000 1.432 1693 c CB 0.524 42.984 42.510 -0.083 0.000 2.062 1693 c HN 0.440 nan 8.230 nan 0.000 0.471 1694 F N 1.998 122.116 119.950 0.281 0.000 2.424 1694 F HA 0.270 4.322 4.527 -0.791 0.000 0.356 1694 F C 1.494 177.361 175.800 0.111 0.000 1.110 1694 F CA 0.051 58.180 58.000 0.216 0.000 1.161 1694 F CB 0.916 39.986 39.000 0.117 0.000 1.115 1694 F HN 0.636 nan 8.300 nan 0.000 0.507 1695 Q N 0.840 120.804 119.800 0.272 0.000 2.451 1695 Q HA 0.045 3.909 4.340 -0.795 0.000 0.206 1695 Q C 0.338 176.417 176.000 0.131 0.000 0.947 1695 Q CA 0.263 56.163 55.803 0.161 0.000 0.937 1695 Q CB 0.422 29.230 28.738 0.118 0.000 1.025 1695 Q HN 0.493 nan 8.270 nan 0.000 0.511 1696 S N -1.158 114.630 115.700 0.147 0.000 2.557 1696 S HA 0.564 4.558 4.470 -0.795 0.000 0.291 1696 S C 0.344 174.956 174.600 0.021 0.000 1.116 1696 S CA -0.381 57.864 58.200 0.075 0.000 0.992 1696 S CB 1.648 64.885 63.200 0.062 0.000 1.028 1696 S HN 0.168 nan 8.310 nan 0.000 0.484 1697 A N 3.719 126.542 122.820 0.005 0.000 2.070 1697 A HA 0.040 3.883 4.320 -0.795 0.000 0.220 1697 A C 1.928 179.457 177.584 -0.091 0.000 1.159 1697 A CA 2.143 54.155 52.037 -0.042 0.000 0.656 1697 A CB -1.283 17.713 19.000 -0.007 0.000 0.800 1697 A HN 0.865 nan 8.150 nan 0.000 0.453 1698 T N 0.349 114.878 114.554 -0.041 0.000 2.746 1698 T HA -0.119 3.754 4.350 -0.795 0.000 0.267 1698 T C 1.408 175.998 174.700 -0.183 0.000 1.039 1698 T CA 1.543 63.636 62.100 -0.012 0.000 1.142 1698 T CB -0.364 68.547 68.868 0.073 0.000 0.866 1698 T HN 0.467 nan 8.240 nan 0.000 0.444 1699 D N 0.747 121.010 120.400 -0.228 0.000 2.178 1699 D HA -0.028 4.136 4.640 -0.795 0.000 0.202 1699 D C 2.216 177.973 176.300 -0.905 0.000 0.974 1699 D CA 0.433 54.167 54.000 -0.444 0.000 0.841 1699 D CB -0.438 40.227 40.800 -0.226 0.000 0.953 1699 D HN 0.203 nan 8.370 nan 0.000 0.478 1700 V N 1.357 120.799 119.914 -0.787 0.000 2.295 1700 V HA -0.229 3.414 4.120 -0.795 0.000 0.246 1700 V C 2.545 178.326 176.094 -0.522 0.000 1.049 1700 V CA 1.802 63.656 62.300 -0.744 0.000 1.024 1700 V CB -0.810 30.796 31.823 -0.361 0.000 0.648 1700 V HN 0.186 nan 8.190 nan 0.000 0.447 1701 A N 0.022 122.547 122.820 -0.492 0.000 1.908 1701 A HA -0.147 3.697 4.320 -0.795 0.000 0.218 1701 A C 2.423 179.395 177.584 -1.019 0.000 1.181 1701 A CA 2.202 53.891 52.037 -0.580 0.000 0.627 1701 A CB -0.814 17.928 19.000 -0.429 0.000 0.818 1701 A HN 0.581 nan 8.150 nan 0.000 0.445 1702 A N -1.295 120.762 122.820 -1.271 0.000 1.902 1702 A HA -0.060 3.783 4.320 -0.795 0.000 0.217 1702 A C 2.069 179.133 177.584 -0.866 0.000 1.181 1702 A CA 1.570 52.825 52.037 -1.304 0.000 0.623 1702 A CB -0.726 17.798 19.000 -0.793 0.000 0.818 1702 A HN 0.680 nan 8.150 nan 0.000 0.443 1703 F N 0.494 119.972 119.950 -0.787 0.000 2.134 1703 F HA -0.149 3.900 4.527 -0.797 0.000 0.299 1703 F C 1.908 177.469 175.800 -0.398 0.000 1.097 1703 F CA 1.827 59.501 58.000 -0.544 0.000 1.264 1703 F CB -0.151 38.601 39.000 -0.413 0.000 1.001 1703 F HN 0.143 nan 8.300 nan 0.000 0.479 1704 L N -0.376 120.733 121.223 -0.190 0.000 2.093 1704 L HA -0.086 3.777 4.340 -0.795 0.000 0.208 1704 L C 2.814 179.511 176.870 -0.288 0.000 1.085 1704 L CA 1.135 55.883 54.840 -0.153 0.000 0.755 1704 L CB -1.517 40.476 42.059 -0.109 0.000 0.904 1704 L HN 0.311 nan 8.230 nan 0.000 0.435 1705 G N -0.183 108.369 108.800 -0.415 0.000 2.440 1705 G HA2 -0.276 3.208 3.960 -0.795 0.000 0.218 1705 G HA3 -0.276 3.208 3.960 -0.795 0.000 0.218 1705 G C 1.774 176.393 174.900 -0.469 0.000 1.154 1705 G CA 0.892 45.777 45.100 -0.357 0.000 0.767 1705 G HN 0.464 nan 8.290 nan 0.000 0.552 1706 A N 0.552 122.917 122.820 -0.759 0.000 1.877 1706 A HA 0.093 3.936 4.320 -0.795 0.000 0.216 1706 A C 2.456 179.711 177.584 -0.548 0.000 1.186 1706 A CA 1.300 52.731 52.037 -1.011 0.000 0.620 1706 A CB -0.494 17.376 19.000 -1.884 0.000 0.822 1706 A HN 0.345 nan 8.150 nan 0.000 0.443 1707 L N -0.745 120.249 121.223 -0.382 0.000 2.012 1707 L HA -0.258 3.605 4.340 -0.795 0.000 0.210 1707 L C 3.150 179.982 176.870 -0.064 0.000 1.073 1707 L CA 1.279 56.071 54.840 -0.081 0.000 0.748 1707 L CB -0.582 41.435 42.059 -0.070 0.000 0.891 1707 L HN 0.470 nan 8.230 nan 0.000 0.431 1708 A N -0.027 122.730 122.820 -0.106 0.000 1.940 1708 A HA -0.258 3.585 4.320 -0.795 0.000 0.219 1708 A C 2.459 180.012 177.584 -0.051 0.000 1.176 1708 A CA 2.121 54.123 52.037 -0.058 0.000 0.631 1708 A CB -0.786 18.178 19.000 -0.061 0.000 0.814 1708 A HN 0.572 nan 8.150 nan 0.000 0.446 1709 S N -0.589 115.039 115.700 -0.121 0.000 2.469 1709 S HA 0.010 4.004 4.470 -0.795 0.000 0.238 1709 S C 1.552 176.140 174.600 -0.020 0.000 0.998 1709 S CA 1.323 59.466 58.200 -0.095 0.000 0.957 1709 S CB -0.440 62.557 63.200 -0.338 0.000 0.764 1709 S HN 0.467 nan 8.310 nan 0.000 0.514 1710 L N 0.407 121.627 121.223 -0.005 0.000 2.554 1710 L HA 0.325 4.188 4.340 -0.795 0.000 0.225 1710 L C 1.756 178.660 176.870 0.057 0.000 1.104 1710 L CA 0.361 55.235 54.840 0.057 0.000 0.866 1710 L CB -0.509 41.614 42.059 0.106 0.000 1.047 1710 L HN 0.579 nan 8.230 nan 0.000 0.468 1711 G N 0.058 108.882 108.800 0.041 0.000 2.176 1711 G HA2 -0.264 3.219 3.960 -0.795 0.000 0.252 1711 G HA3 -0.264 3.219 3.960 -0.795 0.000 0.252 1711 G C 0.584 175.511 174.900 0.046 0.000 1.024 1711 G CA 0.529 45.654 45.100 0.043 0.000 0.755 1711 G HN 0.328 nan 8.290 nan 0.000 0.507 1712 S N -0.876 114.853 115.700 0.048 0.000 2.602 1712 S HA 0.306 4.299 4.470 -0.795 0.000 0.240 1712 S C 0.464 175.100 174.600 0.060 0.000 0.992 1712 S CA -0.199 58.034 58.200 0.056 0.000 0.971 1712 S CB 0.491 63.729 63.200 0.064 0.000 0.855 1712 S HN 0.568 nan 8.310 nan 0.000 0.481 1713 L N 3.414 124.665 121.223 0.047 0.000 2.389 1713 L HA 0.394 4.257 4.340 -0.795 0.000 0.265 1713 L C -0.781 176.123 176.870 0.055 0.000 1.167 1713 L CA 0.007 54.878 54.840 0.052 0.000 1.045 1713 L CB -0.924 41.152 42.059 0.028 0.000 1.351 1713 L HN 0.002 nan 8.230 nan 0.000 0.419 1714 N N 6.221 124.958 118.700 0.063 0.000 2.918 1714 N HA 0.423 4.686 4.740 -0.795 0.000 0.247 1714 N C -0.803 174.742 175.510 0.059 0.000 1.117 1714 N CA -0.210 52.874 53.050 0.057 0.000 1.005 1714 N CB 0.351 38.871 38.487 0.054 0.000 1.297 1714 N HN 0.586 nan 8.380 nan 0.000 0.513 1715 I N -2.253 118.356 120.570 0.066 0.000 2.769 1715 I HA 0.560 4.253 4.170 -0.795 0.000 0.298 1715 I C -2.249 173.923 176.117 0.092 0.000 1.128 1715 I CA -2.509 58.842 61.300 0.084 0.000 1.031 1715 I CB 2.591 40.645 38.000 0.089 0.000 1.235 1715 I HN 0.043 nan 8.210 nan 0.000 0.423 1716 P HA 0.189 nan 4.420 nan 0.000 0.258 1716 P C -1.200 175.942 177.300 -0.264 0.000 1.559 1716 P CA 0.475 63.521 63.100 -0.089 0.000 0.855 1716 P CB -0.611 31.016 31.700 -0.122 0.000 1.594 1717 Y N -0.370 119.960 120.300 0.050 0.000 2.477 1717 Y HA 0.436 4.508 4.550 -0.797 0.000 0.347 1717 Y C 0.646 176.592 175.900 0.075 0.000 0.981 1717 Y CA -1.351 56.803 58.100 0.090 0.000 1.033 1717 Y CB 2.033 40.619 38.460 0.210 0.000 1.245 1717 Y HN -0.342 nan 8.280 nan 0.000 0.455 1718 K N 3.688 124.207 120.400 0.200 0.000 2.231 1718 K HA 0.416 4.259 4.320 -0.795 0.000 0.275 1718 K C -1.182 175.490 176.600 0.120 0.000 1.105 1718 K CA 0.185 56.547 56.287 0.125 0.000 0.931 1718 K CB -0.338 32.211 32.500 0.081 0.000 1.296 1718 K HN 0.597 nan 8.250 nan 0.000 0.446 1719 I N 3.591 124.227 120.570 0.110 0.000 2.395 1719 I HA 0.091 3.784 4.170 -0.795 0.000 0.289 1719 I C 1.257 177.391 176.117 0.027 0.000 1.023 1719 I CA -0.118 61.224 61.300 0.071 0.000 1.350 1719 I CB 1.447 39.486 38.000 0.066 0.000 1.409 1719 I HN 0.728 nan 8.210 nan 0.000 0.507 1720 E N 4.916 125.110 120.200 -0.010 0.000 2.290 1720 E HA 0.254 4.128 4.350 -0.795 0.000 0.199 1720 E C -0.110 176.468 176.600 -0.036 0.000 0.912 1720 E CA 0.295 56.683 56.400 -0.020 0.000 0.924 1720 E CB 0.999 30.679 29.700 -0.033 0.000 0.901 1720 E HN 0.732 nan 8.360 nan 0.000 0.487 1721 A N 0.613 123.390 122.820 -0.073 0.000 2.572 1721 A HA 0.565 4.408 4.320 -0.795 0.000 0.295 1721 A C -1.001 176.547 177.584 -0.059 0.000 1.072 1721 A CA -0.469 51.533 52.037 -0.058 0.000 0.691 1721 A CB 1.603 20.551 19.000 -0.087 0.000 1.291 1721 A HN 0.028 nan 8.150 nan 0.000 0.404 1722 V N -0.482 119.425 119.914 -0.011 0.000 2.789 1722 V HA 0.935 4.579 4.120 -0.795 0.000 0.311 1722 V C -0.829 175.315 176.094 0.082 0.000 1.073 1722 V CA -0.543 61.749 62.300 -0.014 0.000 0.921 1722 V CB 1.150 32.933 31.823 -0.067 0.000 1.009 1722 V HN 1.432 nan 8.190 nan 0.000 0.426 1723 Q N 2.165 121.994 119.800 0.049 0.000 2.590 1723 Q HA 0.781 4.645 4.340 -0.795 0.000 0.295 1723 Q C -1.106 174.932 176.000 0.064 0.000 0.973 1723 Q CA -0.655 55.221 55.803 0.122 0.000 0.768 1723 Q CB 2.122 30.898 28.738 0.062 0.000 1.479 1723 Q HN 1.149 nan 8.270 nan 0.000 0.419 1724 S N -0.163 115.594 115.700 0.095 0.000 2.593 1724 S HA 0.731 4.724 4.470 -0.795 0.000 0.297 1724 S C -0.713 173.922 174.600 0.057 0.000 1.112 1724 S CA -0.666 57.568 58.200 0.057 0.000 1.043 1724 S CB 1.851 65.085 63.200 0.056 0.000 1.054 1724 S HN 0.649 nan 8.310 nan 0.000 0.516 1725 E N 0.052 120.290 120.200 0.063 0.000 2.393 1725 E HA 0.401 4.274 4.350 -0.795 0.000 0.273 1725 E C 0.004 176.644 176.600 0.067 0.000 0.918 1725 E CA -0.884 55.558 56.400 0.070 0.000 0.773 1725 E CB 1.984 31.747 29.700 0.105 0.000 1.275 1725 E HN 0.663 nan 8.360 nan 0.000 0.451 1726 T N -0.026 114.561 114.554 0.055 0.000 2.770 1726 T HA -0.007 3.867 4.350 -0.795 0.000 0.263 1726 T C 1.280 176.014 174.700 0.056 0.000 1.039 1726 T CA 1.196 63.325 62.100 0.048 0.000 1.142 1726 T CB -0.173 68.715 68.868 0.034 0.000 0.868 1726 T HN 0.466 nan 8.240 nan 0.000 0.435 1727 V N 0.000 119.949 119.914 0.059 0.000 2.409 1727 V HA 0.000 3.643 4.120 -0.795 0.000 0.244 1727 V CA 0.000 62.335 62.300 0.059 0.000 1.235 1727 V CB 0.000 31.845 31.823 0.037 0.000 1.184 1727 V HN 0.000 nan 8.190 nan 0.000 0.556