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 1xni_1_J DATA FIRST_RESID 1485 DATA SEQUENCE SFVGLRVVAK WSSNGYFYSG KITRDVGAGK YKLLFDDGYE CDVLGKDILL DATA SEQUENCE CDPIPLDTEV TALSEDEYFS AGVVKGHRKE SGELYYSIEK EGQRKWYKRM DATA SEQUENCE AVILSLEQGN RLREQYGL 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 1485 S HA 0.000 nan 4.470 nan 0.000 0.327 1485 S C 0.000 174.365 174.600 -0.392 0.000 1.055 1485 S CA 0.000 57.946 58.200 -0.423 0.000 1.107 1485 S CB 0.000 62.975 63.200 -0.375 0.000 0.593 1486 F N 0.563 120.536 119.950 0.038 0.000 2.294 1486 F HA 0.634 5.162 4.527 0.000 0.000 0.319 1486 F C 1.139 176.967 175.800 0.047 0.000 1.107 1486 F CA -1.324 56.721 58.000 0.076 0.000 1.094 1486 F CB 0.212 39.249 39.000 0.061 0.000 1.508 1486 F HN 0.123 nan 8.300 nan 0.000 0.506 1487 V N 0.978 121.077 119.914 0.308 0.000 2.788 1487 V HA 0.257 4.377 4.120 0.000 0.000 0.307 1487 V C 0.971 177.127 176.094 0.103 0.000 1.069 1487 V CA 1.377 63.776 62.300 0.164 0.000 1.173 1487 V CB 0.010 31.911 31.823 0.130 0.000 0.925 1487 V HN 1.023 nan 8.190 nan 0.000 0.492 1488 G N 3.540 112.374 108.800 0.057 0.000 2.217 1488 G HA2 -0.198 3.762 3.960 0.000 0.000 0.246 1488 G HA3 -0.198 3.762 3.960 0.000 0.000 0.246 1488 G C -0.180 174.731 174.900 0.018 0.000 0.990 1488 G CA -0.126 44.992 45.100 0.030 0.000 0.627 1488 G HN 0.543 nan 8.290 nan 0.000 0.522 1489 L N 1.174 122.411 121.223 0.022 0.000 2.410 1489 L HA 0.613 4.953 4.340 0.000 0.000 0.273 1489 L C 1.104 177.963 176.870 -0.019 0.000 1.152 1489 L CA -0.295 54.548 54.840 0.005 0.000 0.855 1489 L CB 0.752 42.814 42.059 0.005 0.000 1.129 1489 L HN 0.267 nan 8.230 nan 0.000 0.463 1490 R N 1.803 122.296 120.500 -0.011 0.000 2.543 1490 R HA 0.556 4.896 4.340 0.000 0.000 0.277 1490 R C -0.707 175.586 176.300 -0.012 0.000 1.074 1490 R CA 0.026 56.118 56.100 -0.012 0.000 1.076 1490 R CB 0.604 30.905 30.300 0.002 0.000 0.993 1490 R HN 0.533 nan 8.270 nan 0.000 0.459 1491 V N -0.259 119.648 119.914 -0.012 0.000 3.202 1491 V HA 0.708 4.828 4.120 0.000 0.000 0.306 1491 V C -1.269 174.865 176.094 0.067 0.000 1.283 1491 V CA -0.971 61.334 62.300 0.008 0.000 1.065 1491 V CB 2.442 34.251 31.823 -0.024 0.000 1.079 1491 V HN 0.303 nan 8.190 nan 0.000 0.448 1492 V N 1.171 121.153 119.914 0.114 0.000 2.443 1492 V HA 0.950 5.070 4.120 0.000 0.000 0.293 1492 V C 0.257 176.574 176.094 0.372 0.000 1.021 1492 V CA 0.352 62.785 62.300 0.222 0.000 0.848 1492 V CB 0.771 32.669 31.823 0.125 0.000 0.998 1492 V HN 1.589 nan 8.190 nan 0.000 0.424 1493 A N 4.789 127.912 122.820 0.504 0.000 2.539 1493 A HA 0.944 5.264 4.320 0.000 0.000 0.296 1493 A C -0.837 176.984 177.584 0.396 0.000 1.073 1493 A CA -0.983 51.357 52.037 0.505 0.000 0.700 1493 A CB 2.025 21.259 19.000 0.391 0.000 1.296 1493 A HN 0.915 nan 8.150 nan 0.000 0.405 1494 K N 0.871 121.188 120.400 -0.137 0.000 2.185 1494 K HA 0.489 4.809 4.320 0.000 0.000 0.269 1494 K C 0.043 176.595 176.600 -0.080 0.000 0.987 1494 K CA -0.432 55.622 56.287 -0.389 0.000 0.865 1494 K CB 0.886 32.754 32.500 -1.053 0.000 1.090 1494 K HN 0.889 nan 8.250 nan 0.000 0.450 1495 W N 1.858 123.167 121.300 0.014 0.000 3.127 1495 W HA 0.228 4.888 4.660 0.000 0.000 0.344 1495 W C -0.925 175.611 176.519 0.029 0.000 1.151 1495 W CA -0.688 56.694 57.345 0.061 0.000 1.765 1495 W CB -0.462 29.046 29.460 0.080 0.000 1.085 1495 W HN 0.526 nan 8.180 nan 0.000 0.596 1496 S N 0.842 116.366 115.700 -0.294 0.000 2.548 1496 S HA 0.475 4.945 4.470 0.000 0.000 0.286 1496 S C -0.047 174.440 174.600 -0.189 0.000 1.098 1496 S CA -0.579 57.504 58.200 -0.196 0.000 0.930 1496 S CB 1.818 64.735 63.200 -0.471 0.000 1.070 1496 S HN 0.166 nan 8.310 nan 0.000 0.480 1497 S N 1.674 117.321 115.700 -0.088 0.000 2.552 1497 S HA 0.175 4.645 4.470 0.000 0.000 0.289 1497 S C 0.562 175.082 174.600 -0.134 0.000 1.304 1497 S CA 0.149 58.297 58.200 -0.088 0.000 1.063 1497 S CB -0.698 62.478 63.200 -0.041 0.000 0.848 1497 S HN 2.079 nan 8.310 nan 0.000 0.499 1498 N N -0.173 118.438 118.700 -0.148 0.000 2.716 1498 N HA -0.124 4.616 4.740 0.000 0.000 0.250 1498 N C -0.092 175.283 175.510 -0.225 0.000 1.033 1498 N CA 1.159 54.108 53.050 -0.167 0.000 0.727 1498 N CB -1.765 36.654 38.487 -0.115 0.000 0.950 1498 N HN 1.046 nan 8.380 nan 0.000 0.541 1499 G N -2.417 106.200 108.800 -0.305 0.000 2.552 1499 G HA2 0.612 4.572 3.960 0.000 0.000 0.324 1499 G HA3 0.612 4.572 3.960 0.000 0.000 0.324 1499 G C -0.632 174.061 174.900 -0.346 0.000 1.217 1499 G CA -0.903 44.004 45.100 -0.322 0.000 0.989 1499 G HN 0.174 nan 8.290 nan 0.000 0.490 1500 Y N -1.164 118.907 120.300 -0.381 0.000 2.282 1500 Y HA 0.489 5.039 4.550 0.000 0.000 0.335 1500 Y C 0.117 175.658 175.900 -0.598 0.000 1.335 1500 Y CA -0.048 57.783 58.100 -0.447 0.000 1.529 1500 Y CB 0.655 38.739 38.460 -0.626 0.000 1.429 1500 Y HN 0.249 nan 8.280 nan 0.000 0.563 1501 F N 0.582 120.372 119.950 -0.266 0.000 2.410 1501 F HA 0.354 4.881 4.527 0.000 0.000 0.349 1501 F C -0.832 174.839 175.800 -0.216 0.000 1.117 1501 F CA -0.857 57.067 58.000 -0.126 0.000 1.104 1501 F CB 0.150 39.127 39.000 -0.038 0.000 1.122 1501 F HN 0.218 nan 8.300 nan 0.000 0.483 1502 Y N 0.429 120.960 120.300 0.385 0.000 2.487 1502 Y HA 0.360 4.910 4.550 0.000 0.000 0.337 1502 Y C 0.415 176.598 175.900 0.471 0.000 1.076 1502 Y CA -1.148 57.186 58.100 0.391 0.000 1.115 1502 Y CB 1.730 40.421 38.460 0.384 0.000 1.235 1502 Y HN 0.475 nan 8.280 nan 0.000 0.468 1503 S N 1.039 117.034 115.700 0.492 0.000 2.537 1503 S HA 0.559 5.029 4.470 0.000 0.000 0.286 1503 S C 0.116 174.902 174.600 0.309 0.000 1.299 1503 S CA 0.433 58.826 58.200 0.322 0.000 1.067 1503 S CB -0.405 62.941 63.200 0.243 0.000 0.864 1503 S HN 0.975 nan 8.310 nan 0.000 0.494 1504 G N 2.996 111.850 108.800 0.090 0.000 2.706 1504 G HA2 0.576 4.536 3.960 0.000 0.000 0.307 1504 G HA3 0.576 4.536 3.960 0.000 0.000 0.307 1504 G C -1.786 173.026 174.900 -0.146 0.000 1.307 1504 G CA -0.835 44.167 45.100 -0.163 0.000 0.790 1504 G HN 0.766 nan 8.290 nan 0.000 0.503 1505 K N 0.029 120.299 120.400 -0.218 0.000 2.482 1505 K HA 0.538 4.858 4.320 0.000 0.000 0.251 1505 K C -0.465 176.051 176.600 -0.141 0.000 0.936 1505 K CA -0.743 55.468 56.287 -0.127 0.000 0.791 1505 K CB 1.449 33.902 32.500 -0.079 0.000 1.213 1505 K HN 0.279 nan 8.250 nan 0.000 0.428 1506 I N 4.279 124.795 120.570 -0.090 0.000 2.581 1506 I HA -0.025 4.145 4.170 0.000 0.000 0.285 1506 I C 1.103 177.217 176.117 -0.005 0.000 1.129 1506 I CA 0.514 61.784 61.300 -0.050 0.000 1.397 1506 I CB 0.784 38.762 38.000 -0.037 0.000 1.399 1506 I HN 0.872 nan 8.210 nan 0.000 0.537 1507 T N 6.571 121.124 114.554 -0.002 0.000 3.031 1507 T HA 0.107 4.457 4.350 0.000 0.000 0.254 1507 T C 0.806 175.531 174.700 0.042 0.000 1.060 1507 T CA 0.625 62.728 62.100 0.005 0.000 1.135 1507 T CB 0.325 69.176 68.868 -0.028 0.000 0.896 1507 T HN 0.626 nan 8.240 nan 0.000 0.472 1508 R N 0.501 121.049 120.500 0.081 0.000 2.687 1508 R HA 0.178 4.518 4.340 0.000 0.000 0.265 1508 R C -2.359 174.014 176.300 0.120 0.000 1.048 1508 R CA -0.579 55.573 56.100 0.087 0.000 0.884 1508 R CB 1.159 31.481 30.300 0.036 0.000 1.258 1508 R HN 0.013 nan 8.270 nan 0.000 0.469 1509 D N 3.154 123.601 120.400 0.078 0.000 2.380 1509 D HA 0.152 4.793 4.640 0.000 0.000 0.230 1509 D C 0.518 176.739 176.300 -0.132 0.000 1.154 1509 D CA -0.057 53.897 54.000 -0.076 0.000 0.859 1509 D CB 1.698 42.486 40.800 -0.020 0.000 1.045 1509 D HN 0.312 nan 8.370 nan 0.000 0.495 1510 V N 3.159 122.959 119.914 -0.189 0.000 3.573 1510 V HA 0.186 4.306 4.120 0.000 0.000 0.270 1510 V C 1.319 177.330 176.094 -0.139 0.000 1.221 1510 V CA 0.700 62.928 62.300 -0.120 0.000 1.163 1510 V CB -1.010 30.768 31.823 -0.076 0.000 0.847 1510 V HN 0.887 nan 8.190 nan 0.000 0.468 1511 G N 0.092 108.759 108.800 -0.222 0.000 2.825 1511 G HA2 0.231 4.191 3.960 0.000 0.000 0.684 1511 G HA3 0.231 4.191 3.960 0.000 0.000 0.684 1511 G C 0.352 175.170 174.900 -0.137 0.000 1.528 1511 G CA -0.530 44.470 45.100 -0.167 0.000 0.963 1511 G HN 1.787 nan 8.290 nan 0.000 0.577 1512 A N -0.489 122.271 122.820 -0.100 0.000 3.095 1512 A HA 0.427 4.747 4.320 0.000 0.000 0.248 1512 A C 2.316 179.868 177.584 -0.054 0.000 1.369 1512 A CA 1.206 53.208 52.037 -0.057 0.000 0.843 1512 A CB -1.576 17.401 19.000 -0.038 0.000 1.064 1512 A HN 3.398 nan 8.150 nan 0.000 0.636 1513 G N -1.825 106.924 108.800 -0.085 0.000 2.166 1513 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 1513 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 1513 G C 0.073 174.976 174.900 0.005 0.000 0.986 1513 G CA 1.407 46.497 45.100 -0.017 0.000 0.683 1513 G HN 1.191 nan 8.290 nan 0.000 0.527 1514 K N -0.833 119.481 120.400 -0.143 0.000 2.203 1514 K HA 0.703 5.023 4.320 0.000 0.000 0.251 1514 K C -1.041 175.397 176.600 -0.271 0.000 0.944 1514 K CA -0.786 55.473 56.287 -0.046 0.000 0.829 1514 K CB 1.458 33.952 32.500 -0.010 0.000 1.125 1514 K HN 0.134 nan 8.250 nan 0.000 0.430 1515 Y N 0.345 120.663 120.300 0.030 0.000 2.524 1515 Y HA 0.301 4.851 4.550 0.000 0.000 0.347 1515 Y C -0.231 175.675 175.900 0.010 0.000 1.005 1515 Y CA -1.020 57.091 58.100 0.017 0.000 1.025 1515 Y CB 1.682 40.148 38.460 0.011 0.000 1.275 1515 Y HN 0.349 nan 8.280 nan 0.000 0.460 1516 K N 3.250 123.730 120.400 0.134 0.000 2.234 1516 K HA 0.611 4.931 4.320 0.000 0.000 0.282 1516 K C -1.438 175.174 176.600 0.021 0.000 1.039 1516 K CA -0.189 56.129 56.287 0.052 0.000 0.928 1516 K CB 0.466 32.972 32.500 0.010 0.000 1.039 1516 K HN 0.690 nan 8.250 nan 0.000 0.470 1517 L N 4.534 125.732 121.223 -0.042 0.000 2.333 1517 L HA 0.506 4.846 4.340 0.000 0.000 0.269 1517 L C -0.922 175.791 176.870 -0.261 0.000 1.010 1517 L CA -1.439 53.282 54.840 -0.199 0.000 0.818 1517 L CB 1.617 43.448 42.059 -0.380 0.000 1.306 1517 L HN 0.560 nan 8.230 nan 0.000 0.430 1518 L N 2.155 123.192 121.223 -0.310 0.000 2.353 1518 L HA 0.505 4.845 4.340 0.000 0.000 0.270 1518 L C -0.878 175.850 176.870 -0.236 0.000 1.003 1518 L CA 0.071 54.795 54.840 -0.192 0.000 0.862 1518 L CB 0.646 42.644 42.059 -0.102 0.000 1.221 1518 L HN 0.176 nan 8.230 nan 0.000 0.430 1519 F N 2.591 122.538 119.950 -0.006 0.000 2.418 1519 F HA 0.199 4.726 4.527 0.000 0.000 0.341 1519 F C 1.518 177.350 175.800 0.053 0.000 1.120 1519 F CA -0.022 58.020 58.000 0.069 0.000 1.232 1519 F CB 0.468 39.538 39.000 0.116 0.000 1.175 1519 F HN 0.532 nan 8.300 nan 0.000 0.569 1520 D N 0.505 121.047 120.400 0.236 0.000 2.203 1520 D HA -0.209 4.432 4.640 0.000 0.000 0.199 1520 D C 1.564 177.939 176.300 0.126 0.000 0.997 1520 D CA 1.674 55.763 54.000 0.147 0.000 0.863 1520 D CB -0.381 40.509 40.800 0.150 0.000 0.928 1520 D HN 0.571 nan 8.370 nan 0.000 0.458 1521 D N -1.206 119.285 120.400 0.152 0.000 2.324 1521 D HA 0.081 4.721 4.640 0.000 0.000 0.235 1521 D C 1.538 177.886 176.300 0.079 0.000 1.095 1521 D CA 0.812 54.864 54.000 0.086 0.000 0.871 1521 D CB 0.022 40.847 40.800 0.041 0.000 0.906 1521 D HN 0.279 nan 8.370 nan 0.000 0.522 1522 G N 0.032 108.893 108.800 0.103 0.000 2.284 1522 G HA2 -0.330 3.630 3.960 0.000 0.000 0.230 1522 G HA3 -0.330 3.630 3.960 0.000 0.000 0.230 1522 G C 0.029 174.989 174.900 0.099 0.000 1.021 1522 G CA 0.094 45.240 45.100 0.076 0.000 0.619 1522 G HN 0.446 nan 8.290 nan 0.000 0.510 1523 Y N 2.547 122.826 120.300 -0.035 0.000 2.578 1523 Y HA 0.524 5.074 4.550 0.000 0.000 0.339 1523 Y C 0.376 176.287 175.900 0.018 0.000 1.231 1523 Y CA 0.351 58.380 58.100 -0.117 0.000 1.461 1523 Y CB 0.629 38.865 38.460 -0.373 0.000 1.323 1523 Y HN 0.398 nan 8.280 nan 0.000 0.590 1524 E N 4.575 124.307 120.200 -0.779 0.000 2.292 1524 E HA 0.673 5.023 4.350 0.000 0.000 0.272 1524 E C -1.637 174.501 176.600 -0.770 0.000 0.881 1524 E CA -0.696 55.374 56.400 -0.549 0.000 0.754 1524 E CB 1.138 30.689 29.700 -0.249 0.000 1.201 1524 E HN 0.904 nan 8.360 nan 0.000 0.425 1525 C N 0.867 119.923 119.300 -0.407 0.000 3.216 1525 C HA 0.509 4.969 4.460 0.000 0.000 0.346 1525 C C -1.450 173.528 174.990 -0.020 0.000 1.384 1525 C CA -1.066 57.809 59.018 -0.239 0.000 1.208 1525 C CB 0.646 28.218 27.740 -0.279 0.000 1.483 1525 C HN 0.669 nan 8.230 nan 0.000 0.453 1526 D N 0.863 121.282 120.400 0.032 0.000 2.256 1526 D HA 0.635 5.275 4.640 0.000 0.000 0.250 1526 D C -0.349 176.045 176.300 0.157 0.000 1.093 1526 D CA 0.117 54.167 54.000 0.084 0.000 0.882 1526 D CB 1.812 42.646 40.800 0.057 0.000 1.185 1526 D HN 0.616 nan 8.370 nan 0.000 0.437 1527 V N 2.442 122.473 119.914 0.196 0.000 2.789 1527 V HA 0.166 4.286 4.120 0.000 0.000 0.311 1527 V C -0.076 176.149 176.094 0.219 0.000 1.073 1527 V CA -1.042 61.398 62.300 0.233 0.000 0.921 1527 V CB 2.591 34.595 31.823 0.301 0.000 1.009 1527 V HN 0.396 nan 8.190 nan 0.000 0.426 1528 L N 3.317 124.647 121.223 0.179 0.000 2.455 1528 L HA 0.236 4.576 4.340 0.000 0.000 0.272 1528 L C 1.652 178.639 176.870 0.194 0.000 1.174 1528 L CA 1.228 56.166 54.840 0.164 0.000 0.869 1528 L CB 0.890 43.018 42.059 0.115 0.000 1.130 1528 L HN 0.932 nan 8.230 nan 0.000 0.474 1529 G N 5.148 114.098 108.800 0.252 0.000 2.475 1529 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 1529 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 1529 G C 1.330 176.309 174.900 0.132 0.000 1.125 1529 G CA 1.059 46.294 45.100 0.224 0.000 0.755 1529 G HN 0.856 nan 8.290 nan 0.000 0.565 1530 K N -0.234 120.243 120.400 0.127 0.000 2.442 1530 K HA -0.007 4.313 4.320 0.000 0.000 0.198 1530 K C 0.543 177.229 176.600 0.143 0.000 1.042 1530 K CA 1.344 57.698 56.287 0.112 0.000 0.958 1530 K CB 0.158 32.713 32.500 0.091 0.000 0.766 1530 K HN 0.079 nan 8.250 nan 0.000 0.474 1531 D N 0.969 121.460 120.400 0.151 0.000 2.463 1531 D HA 0.240 4.881 4.640 0.000 0.000 0.224 1531 D C -0.465 175.986 176.300 0.253 0.000 1.174 1531 D CA 0.001 54.106 54.000 0.175 0.000 0.829 1531 D CB 0.332 41.162 40.800 0.051 0.000 0.993 1531 D HN 0.238 nan 8.370 nan 0.000 0.497 1532 I N 1.624 122.325 120.570 0.219 0.000 2.382 1532 I HA 0.214 4.384 4.170 0.000 0.000 0.285 1532 I C -0.261 175.948 176.117 0.154 0.000 1.007 1532 I CA -0.583 60.825 61.300 0.180 0.000 1.142 1532 I CB 1.889 39.907 38.000 0.029 0.000 1.289 1532 I HN -0.356 nan 8.210 nan 0.000 0.453 1533 L N 6.898 128.231 121.223 0.184 0.000 2.278 1533 L HA 0.333 4.673 4.340 0.000 0.000 0.287 1533 L C 0.263 177.170 176.870 0.062 0.000 1.072 1533 L CA -0.308 54.587 54.840 0.091 0.000 0.819 1533 L CB 1.142 43.181 42.059 -0.032 0.000 1.176 1533 L HN 0.536 nan 8.230 nan 0.000 0.435 1534 L N 5.910 127.188 121.223 0.093 0.000 2.423 1534 L HA 0.233 4.573 4.340 0.000 0.000 0.249 1534 L C -0.435 176.510 176.870 0.125 0.000 1.276 1534 L CA -0.298 54.584 54.840 0.070 0.000 1.199 1534 L CB -0.344 41.737 42.059 0.037 0.000 1.407 1534 L HN 0.803 nan 8.230 nan 0.000 0.410 1535 C N -0.202 119.099 119.300 0.003 0.000 2.608 1535 C HA 0.762 5.222 4.460 0.000 0.000 0.325 1535 C C -0.817 174.140 174.990 -0.055 0.000 1.147 1535 C CA -0.914 58.057 59.018 -0.078 0.000 1.359 1535 C CB 1.457 28.866 27.740 -0.552 0.000 1.912 1535 C HN 0.640 nan 8.230 nan 0.000 0.466 1536 D N 3.887 124.273 120.400 -0.023 0.000 2.616 1536 D HA 0.658 5.298 4.640 0.000 0.000 0.238 1536 D C -2.129 174.135 176.300 -0.060 0.000 1.354 1536 D CA -0.192 53.798 54.000 -0.016 0.000 0.970 1536 D CB 1.916 42.712 40.800 -0.006 0.000 1.369 1536 D HN 0.721 nan 8.370 nan 0.000 0.585 1537 P HA 0.518 nan 4.420 nan 0.000 0.301 1537 P C 0.162 177.498 177.300 0.060 0.000 1.309 1537 P CA -0.711 62.380 63.100 -0.015 0.000 0.782 1537 P CB 1.041 32.622 31.700 -0.199 0.000 1.282 1538 I N 0.832 121.549 120.570 0.244 0.000 2.752 1538 I HA -0.001 4.169 4.170 0.000 0.000 0.289 1538 I C -1.894 174.361 176.117 0.230 0.000 1.197 1538 I CA -1.344 60.011 61.300 0.092 0.000 1.432 1538 I CB -0.424 37.573 38.000 -0.006 0.000 1.359 1538 I HN 0.186 nan 8.210 nan 0.000 0.571 1539 P HA -0.021 nan 4.420 nan 0.000 0.265 1539 P C 0.930 178.331 177.300 0.169 0.000 1.187 1539 P CA 0.011 63.192 63.100 0.134 0.000 0.766 1539 P CB 0.549 32.278 31.700 0.049 0.000 0.820 1540 L N 1.768 123.113 121.223 0.203 0.000 2.030 1540 L HA -0.250 4.090 4.340 0.000 0.000 0.222 1540 L C 1.164 178.037 176.870 0.007 0.000 1.082 1540 L CA 1.804 56.678 54.840 0.057 0.000 0.785 1540 L CB -0.416 41.677 42.059 0.056 0.000 0.895 1540 L HN 0.482 nan 8.230 nan 0.000 0.439 1541 D N -0.636 119.776 120.400 0.020 0.000 2.460 1541 D HA 0.080 4.720 4.640 0.000 0.000 0.229 1541 D C 0.160 176.448 176.300 -0.020 0.000 1.170 1541 D CA 0.115 54.111 54.000 -0.007 0.000 0.827 1541 D CB 0.218 41.018 40.800 -0.001 0.000 0.973 1541 D HN 0.252 nan 8.370 nan 0.000 0.496 1542 T N 0.856 115.392 114.554 -0.028 0.000 2.919 1542 T HA 0.041 4.391 4.350 0.000 0.000 0.302 1542 T C 0.451 175.103 174.700 -0.080 0.000 1.031 1542 T CA -0.133 61.932 62.100 -0.059 0.000 1.127 1542 T CB 1.949 70.765 68.868 -0.087 0.000 0.952 1542 T HN 0.084 nan 8.240 nan 0.000 0.540 1543 E N 2.113 122.265 120.200 -0.080 0.000 2.229 1543 E HA 0.457 4.808 4.350 0.000 0.000 0.283 1543 E C -0.351 176.185 176.600 -0.107 0.000 1.030 1543 E CA -0.709 55.641 56.400 -0.083 0.000 0.836 1543 E CB 0.618 30.282 29.700 -0.060 0.000 1.068 1543 E HN 0.513 nan 8.360 nan 0.000 0.401 1544 V N 0.869 120.707 119.914 -0.128 0.000 3.156 1544 V HA 0.636 4.756 4.120 0.000 0.000 0.311 1544 V C -0.480 175.536 176.094 -0.130 0.000 1.208 1544 V CA -0.826 61.383 62.300 -0.151 0.000 1.063 1544 V CB 1.938 33.616 31.823 -0.243 0.000 1.098 1544 V HN 0.583 nan 8.190 nan 0.000 0.452 1545 T N 1.965 116.442 114.554 -0.128 0.000 2.772 1545 T HA 0.770 5.120 4.350 0.000 0.000 0.288 1545 T C -0.138 174.421 174.700 -0.235 0.000 0.994 1545 T CA 0.269 62.303 62.100 -0.111 0.000 0.951 1545 T CB 0.986 69.852 68.868 -0.004 0.000 0.933 1545 T HN 1.308 nan 8.240 nan 0.000 0.447 1546 A N 4.823 127.446 122.820 -0.328 0.000 2.260 1546 A HA 0.655 4.975 4.320 0.000 0.000 0.312 1546 A C 0.126 177.556 177.584 -0.256 0.000 1.321 1546 A CA -0.630 51.064 52.037 -0.572 0.000 0.928 1546 A CB -0.017 18.170 19.000 -1.355 0.000 1.158 1546 A HN 0.874 nan 8.150 nan 0.000 0.542 1547 L N 2.633 123.793 121.223 -0.105 0.000 2.417 1547 L HA 0.506 4.846 4.340 0.000 0.000 0.268 1547 L C 0.796 177.750 176.870 0.140 0.000 1.158 1547 L CA 0.112 54.931 54.840 -0.036 0.000 0.819 1547 L CB 1.113 43.132 42.059 -0.067 0.000 1.112 1547 L HN 0.898 nan 8.230 nan 0.000 0.458 1548 S N 0.031 115.734 115.700 0.005 0.000 2.588 1548 S HA 0.263 4.733 4.470 0.000 0.000 0.269 1548 S C -0.950 173.582 174.600 -0.114 0.000 1.157 1548 S CA -1.137 57.070 58.200 0.012 0.000 0.824 1548 S CB 1.413 64.659 63.200 0.075 0.000 1.126 1548 S HN 0.609 nan 8.310 nan 0.000 0.464 1549 E N 0.804 120.952 120.200 -0.087 0.000 2.558 1549 E HA 0.041 4.391 4.350 0.000 0.000 0.255 1549 E C -0.493 176.020 176.600 -0.145 0.000 0.968 1549 E CA 0.788 57.120 56.400 -0.113 0.000 0.939 1549 E CB -0.189 29.479 29.700 -0.054 0.000 0.921 1549 E HN 0.537 nan 8.360 nan 0.000 0.477 1550 D N 3.179 123.439 120.400 -0.234 0.000 2.837 1550 D HA -0.177 4.463 4.640 0.000 0.000 0.230 1550 D C -0.950 175.217 176.300 -0.222 0.000 1.152 1550 D CA 1.021 54.915 54.000 -0.176 0.000 0.736 1550 D CB -0.448 40.359 40.800 0.012 0.000 1.084 1550 D HN 0.494 nan 8.370 nan 0.000 0.429 1551 E N -0.287 119.621 120.200 -0.487 0.000 2.325 1551 E HA 0.201 4.551 4.350 0.000 0.000 0.248 1551 E C 0.093 176.415 176.600 -0.465 0.000 0.912 1551 E CA -0.466 55.773 56.400 -0.267 0.000 0.782 1551 E CB 0.780 30.414 29.700 -0.110 0.000 1.264 1551 E HN 0.201 nan 8.360 nan 0.000 0.417 1552 Y N 0.189 120.372 120.300 -0.195 0.000 2.444 1552 Y HA 0.219 4.769 4.550 0.000 0.000 0.249 1552 Y C 1.092 176.589 175.900 -0.673 0.000 1.134 1552 Y CA -0.011 57.788 58.100 -0.502 0.000 1.261 1552 Y CB 0.417 38.439 38.460 -0.730 0.000 1.143 1552 Y HN 0.346 nan 8.280 nan 0.000 0.523 1553 F N -1.200 118.840 119.950 0.149 0.000 2.817 1553 F HA 0.187 4.714 4.527 0.000 0.000 0.333 1553 F C 0.847 176.680 175.800 0.055 0.000 1.085 1553 F CA -0.942 57.132 58.000 0.123 0.000 1.170 1553 F CB -0.090 38.990 39.000 0.134 0.000 1.066 1553 F HN -0.254 nan 8.300 nan 0.000 0.564 1554 S N 1.823 117.613 115.700 0.150 0.000 2.555 1554 S HA 0.484 4.954 4.470 0.000 0.000 0.293 1554 S C 0.238 174.847 174.600 0.016 0.000 1.248 1554 S CA -0.346 57.901 58.200 0.078 0.000 1.096 1554 S CB 0.518 63.748 63.200 0.049 0.000 0.881 1554 S HN 0.265 nan 8.310 nan 0.000 0.498 1555 A N 3.479 126.312 122.820 0.021 0.000 2.264 1555 A HA 0.928 5.248 4.320 0.000 0.000 0.304 1555 A C 0.674 178.222 177.584 -0.060 0.000 1.100 1555 A CA -0.215 51.809 52.037 -0.022 0.000 0.839 1555 A CB 0.775 19.777 19.000 0.002 0.000 1.121 1555 A HN 1.683 nan 8.150 nan 0.000 0.496 1556 G N -1.601 107.143 108.800 -0.093 0.000 2.523 1556 G HA2 0.535 4.495 3.960 0.000 0.000 0.291 1556 G HA3 0.535 4.495 3.960 0.000 0.000 0.291 1556 G C -1.749 173.086 174.900 -0.108 0.000 1.450 1556 G CA -0.371 44.668 45.100 -0.101 0.000 0.790 1556 G HN 1.020 nan 8.290 nan 0.000 0.496 1557 V N 0.483 120.343 119.914 -0.091 0.000 2.483 1557 V HA 0.469 4.589 4.120 0.000 0.000 0.295 1557 V C 0.532 176.573 176.094 -0.090 0.000 1.035 1557 V CA -0.771 61.478 62.300 -0.085 0.000 0.896 1557 V CB 1.618 33.404 31.823 -0.062 0.000 0.986 1557 V HN 0.658 nan 8.190 nan 0.000 0.447 1558 V N 4.906 124.767 119.914 -0.087 0.000 2.529 1558 V HA 0.135 4.255 4.120 0.000 0.000 0.292 1558 V C 0.829 176.875 176.094 -0.081 0.000 1.028 1558 V CA 0.259 62.521 62.300 -0.064 0.000 1.074 1558 V CB 0.758 32.569 31.823 -0.021 0.000 0.958 1558 V HN 0.911 nan 8.190 nan 0.000 0.481 1559 K N 2.235 122.573 120.400 -0.102 0.000 2.481 1559 K HA 0.416 4.736 4.320 0.000 0.000 0.210 1559 K C 0.288 176.807 176.600 -0.135 0.000 1.161 1559 K CA 0.581 56.801 56.287 -0.111 0.000 1.023 1559 K CB 1.329 33.765 32.500 -0.108 0.000 0.971 1559 K HN 0.908 nan 8.250 nan 0.000 0.577 1560 G N -0.497 108.201 108.800 -0.169 0.000 2.667 1560 G HA2 0.369 4.329 3.960 0.000 0.000 0.294 1560 G HA3 0.369 4.329 3.960 0.000 0.000 0.294 1560 G C -1.931 172.912 174.900 -0.095 0.000 1.467 1560 G CA -0.643 44.385 45.100 -0.120 0.000 0.852 1560 G HN 0.061 nan 8.290 nan 0.000 0.521 1561 H N 1.279 120.464 119.070 0.192 0.000 2.547 1561 H HA 0.579 5.136 4.556 0.000 0.000 0.342 1561 H C -0.334 175.088 175.328 0.157 0.000 1.048 1561 H CA -0.503 55.614 56.048 0.116 0.000 1.204 1561 H CB 2.211 31.982 29.762 0.015 0.000 1.493 1561 H HN 0.258 nan 8.280 nan 0.000 0.511 1562 R N 1.998 122.659 120.500 0.268 0.000 2.628 1562 R HA 0.268 4.608 4.340 0.000 0.000 0.288 1562 R C -0.496 175.842 176.300 0.063 0.000 0.980 1562 R CA -0.777 55.374 56.100 0.086 0.000 0.891 1562 R CB 2.845 33.044 30.300 -0.169 0.000 1.188 1562 R HN 0.534 nan 8.270 nan 0.000 0.450 1563 K N 2.244 122.658 120.400 0.023 0.000 2.404 1563 K HA 0.166 4.486 4.320 0.000 0.000 0.257 1563 K C -0.742 175.866 176.600 0.014 0.000 1.026 1563 K CA -0.310 56.005 56.287 0.046 0.000 0.951 1563 K CB 0.831 33.340 32.500 0.014 0.000 1.203 1563 K HN 0.258 nan 8.250 nan 0.000 0.446 1564 E N 2.461 122.702 120.200 0.069 0.000 2.035 1564 E HA 0.035 4.385 4.350 0.000 0.000 0.271 1564 E C -0.550 176.085 176.600 0.058 0.000 0.953 1564 E CA -0.055 56.329 56.400 -0.027 0.000 0.777 1564 E CB 1.250 30.794 29.700 -0.260 0.000 1.104 1564 E HN 0.795 nan 8.360 nan 0.000 0.408 1565 S N 1.778 117.484 115.700 0.010 0.000 3.524 1565 S HA -0.235 4.235 4.470 0.000 0.000 0.377 1565 S C 0.963 175.579 174.600 0.028 0.000 0.949 1565 S CA 0.958 59.166 58.200 0.014 0.000 1.264 1565 S CB -2.141 61.063 63.200 0.007 0.000 0.918 1565 S HN 1.158 nan 8.310 nan 0.000 0.517 1566 G N -0.482 108.332 108.800 0.023 0.000 2.157 1566 G HA2 -0.224 3.736 3.960 0.000 0.000 0.248 1566 G HA3 -0.224 3.736 3.960 0.000 0.000 0.248 1566 G C -0.310 174.597 174.900 0.012 0.000 0.979 1566 G CA 0.346 45.454 45.100 0.013 0.000 0.650 1566 G HN 0.966 nan 8.290 nan 0.000 0.529 1567 E N -0.231 119.995 120.200 0.044 0.000 2.248 1567 E HA 0.564 4.915 4.350 0.000 0.000 0.267 1567 E C -0.478 176.122 176.600 0.000 0.000 0.877 1567 E CA -0.941 55.454 56.400 -0.007 0.000 0.759 1567 E CB 2.394 32.080 29.700 -0.024 0.000 1.182 1567 E HN 0.131 nan 8.360 nan 0.000 0.418 1568 L N 3.721 124.866 121.223 -0.130 0.000 2.312 1568 L HA 0.399 4.739 4.340 0.000 0.000 0.281 1568 L C -1.443 175.272 176.870 -0.259 0.000 1.070 1568 L CA -0.303 54.462 54.840 -0.125 0.000 0.805 1568 L CB 0.213 42.163 42.059 -0.180 0.000 1.174 1568 L HN 0.626 nan 8.230 nan 0.000 0.434 1569 Y N 3.295 123.555 120.300 -0.067 0.000 2.499 1569 Y HA 0.427 4.977 4.550 0.000 0.000 0.347 1569 Y C -0.808 175.212 175.900 0.201 0.000 0.987 1569 Y CA -0.565 57.597 58.100 0.103 0.000 1.044 1569 Y CB 1.799 40.277 38.460 0.030 0.000 1.245 1569 Y HN 0.369 nan 8.280 nan 0.000 0.461 1570 Y N 0.201 120.838 120.300 0.563 0.000 2.409 1570 Y HA 0.439 4.989 4.550 0.000 0.000 0.339 1570 Y C 0.208 176.361 175.900 0.421 0.000 1.033 1570 Y CA -0.740 57.620 58.100 0.432 0.000 1.094 1570 Y CB 2.171 40.776 38.460 0.242 0.000 1.210 1570 Y HN 0.464 nan 8.280 nan 0.000 0.456 1571 S N 4.510 120.345 115.700 0.225 0.000 2.404 1571 S HA 0.486 4.956 4.470 0.000 0.000 0.309 1571 S C -0.832 173.691 174.600 -0.129 0.000 1.076 1571 S CA -0.630 57.342 58.200 -0.380 0.000 1.095 1571 S CB -0.501 62.219 63.200 -0.800 0.000 0.972 1571 S HN 0.411 nan 8.310 nan 0.000 0.484 1572 I N 4.236 124.788 120.570 -0.030 0.000 2.359 1572 I HA 0.398 4.568 4.170 0.000 0.000 0.294 1572 I C 0.499 176.576 176.117 -0.067 0.000 0.987 1572 I CA -0.534 60.735 61.300 -0.051 0.000 1.225 1572 I CB 1.382 39.307 38.000 -0.126 0.000 1.366 1572 I HN 0.696 nan 8.210 nan 0.000 0.466 1573 E N 6.473 126.622 120.200 -0.084 0.000 2.175 1573 E HA 0.403 4.753 4.350 0.000 0.000 0.278 1573 E C -0.916 175.653 176.600 -0.050 0.000 0.969 1573 E CA -0.666 55.692 56.400 -0.070 0.000 0.796 1573 E CB 1.428 31.083 29.700 -0.074 0.000 1.104 1573 E HN 0.535 nan 8.360 nan 0.000 0.395 1574 K N 4.058 124.439 120.400 -0.031 0.000 2.565 1574 K HA 0.137 4.457 4.320 0.000 0.000 0.249 1574 K C -1.144 175.449 176.600 -0.012 0.000 0.958 1574 K CA -0.363 55.912 56.287 -0.019 0.000 0.806 1574 K CB 0.931 33.428 32.500 -0.006 0.000 1.194 1574 K HN 0.641 nan 8.250 nan 0.000 0.434 1575 E N 2.595 122.787 120.200 -0.013 0.000 2.271 1575 E HA -0.244 4.106 4.350 0.000 0.000 0.223 1575 E C 0.416 177.008 176.600 -0.013 0.000 1.223 1575 E CA 0.688 57.083 56.400 -0.009 0.000 0.704 1575 E CB -1.573 28.126 29.700 -0.002 0.000 1.194 1575 E HN 1.158 nan 8.360 nan 0.000 0.375 1576 G N -0.049 108.740 108.800 -0.019 0.000 2.168 1576 G HA2 -0.376 3.584 3.960 0.000 0.000 0.263 1576 G HA3 -0.376 3.584 3.960 0.000 0.000 0.263 1576 G C 0.090 174.974 174.900 -0.026 0.000 0.977 1576 G CA 1.024 46.111 45.100 -0.022 0.000 0.659 1576 G HN 0.391 nan 8.290 nan 0.000 0.533 1577 Q N -1.090 118.693 119.800 -0.029 0.000 2.389 1577 Q HA 0.660 5.000 4.340 0.000 0.000 0.277 1577 Q C -0.166 175.803 176.000 -0.053 0.000 1.082 1577 Q CA -0.932 54.849 55.803 -0.037 0.000 0.810 1577 Q CB 1.846 30.571 28.738 -0.022 0.000 1.374 1577 Q HN 0.387 nan 8.270 nan 0.000 0.422 1578 R N 1.134 121.580 120.500 -0.089 0.000 2.711 1578 R HA 0.617 4.957 4.340 0.000 0.000 0.284 1578 R C -0.790 175.406 176.300 -0.173 0.000 0.968 1578 R CA -0.771 55.242 56.100 -0.146 0.000 0.924 1578 R CB 1.843 31.997 30.300 -0.244 0.000 1.162 1578 R HN 0.348 nan 8.270 nan 0.000 0.465 1579 K N 1.181 121.498 120.400 -0.138 0.000 2.443 1579 K HA 0.356 4.676 4.320 0.000 0.000 0.251 1579 K C -1.261 175.251 176.600 -0.147 0.000 0.972 1579 K CA -0.773 55.437 56.287 -0.129 0.000 0.833 1579 K CB 1.949 34.443 32.500 -0.011 0.000 1.317 1579 K HN 0.363 nan 8.250 nan 0.000 0.441 1580 W N 1.040 122.330 121.300 -0.017 0.000 2.417 1580 W HA 0.392 5.052 4.660 0.000 0.000 0.317 1580 W C -0.524 175.948 176.519 -0.078 0.000 1.121 1580 W CA -0.275 57.116 57.345 0.077 0.000 1.208 1580 W CB 0.719 30.209 29.460 0.050 0.000 1.253 1580 W HN 0.389 nan 8.180 nan 0.000 0.533 1581 Y N 2.017 122.621 120.300 0.506 0.000 2.477 1581 Y HA 0.313 4.863 4.550 0.000 0.000 0.347 1581 Y C 0.373 176.476 175.900 0.339 0.000 0.981 1581 Y CA -1.523 56.780 58.100 0.338 0.000 1.033 1581 Y CB 1.565 40.155 38.460 0.217 0.000 1.245 1581 Y HN 0.091 nan 8.280 nan 0.000 0.455 1582 K N 1.852 122.422 120.400 0.284 0.000 2.202 1582 K HA 0.137 4.457 4.320 0.000 0.000 0.264 1582 K C 1.136 177.826 176.600 0.149 0.000 1.010 1582 K CA -0.403 55.870 56.287 -0.025 0.000 0.940 1582 K CB 1.111 33.550 32.500 -0.101 0.000 0.983 1582 K HN 0.793 nan 8.250 nan 0.000 0.475 1583 R N 2.369 122.915 120.500 0.077 0.000 2.134 1583 R HA -0.226 4.114 4.340 0.000 0.000 0.248 1583 R C 1.960 178.397 176.300 0.228 0.000 1.143 1583 R CA 2.329 58.599 56.100 0.283 0.000 0.957 1583 R CB -0.270 30.111 30.300 0.135 0.000 0.867 1583 R HN 0.703 nan 8.270 nan 0.000 0.441 1584 M N -0.325 119.357 119.600 0.137 0.000 2.539 1584 M HA 0.006 4.486 4.480 0.000 0.000 0.261 1584 M C 1.549 177.938 176.300 0.148 0.000 1.069 1584 M CA 1.707 57.095 55.300 0.146 0.000 1.081 1584 M CB 0.087 32.751 32.600 0.106 0.000 1.412 1584 M HN 0.413 nan 8.290 nan 0.000 0.482 1585 A N 0.059 122.971 122.820 0.153 0.000 2.195 1585 A HA 0.209 4.529 4.320 0.000 0.000 0.210 1585 A C 0.711 178.325 177.584 0.051 0.000 1.165 1585 A CA 0.373 52.498 52.037 0.146 0.000 0.806 1585 A CB -0.372 18.789 19.000 0.268 0.000 0.847 1585 A HN 0.423 nan 8.150 nan 0.000 0.482 1586 V N -0.875 119.041 119.914 0.005 0.000 2.432 1586 V HA 0.710 4.830 4.120 0.000 0.000 0.275 1586 V C -0.420 175.596 176.094 -0.130 0.000 1.043 1586 V CA -0.680 61.512 62.300 -0.180 0.000 0.925 1586 V CB 0.492 32.051 31.823 -0.440 0.000 0.985 1586 V HN 0.221 nan 8.190 nan 0.000 0.466 1587 I N 4.410 124.882 120.570 -0.163 0.000 3.002 1587 I HA 0.548 4.718 4.170 0.000 0.000 0.310 1587 I C -0.714 175.352 176.117 -0.085 0.000 1.087 1587 I CA -0.973 60.236 61.300 -0.151 0.000 1.017 1587 I CB 2.543 40.366 38.000 -0.295 0.000 1.226 1587 I HN 0.485 nan 8.210 nan 0.000 0.443 1588 L N 2.500 123.729 121.223 0.010 0.000 2.356 1588 L HA 0.402 4.742 4.340 0.000 0.000 0.277 1588 L C 0.278 177.294 176.870 0.243 0.000 0.996 1588 L CA -0.537 54.333 54.840 0.050 0.000 0.822 1588 L CB 1.913 43.902 42.059 -0.116 0.000 1.256 1588 L HN 0.722 nan 8.230 nan 0.000 0.413 1589 S N 2.805 118.611 115.700 0.177 0.000 2.606 1589 S HA 0.125 4.595 4.470 0.000 0.000 0.257 1589 S C 1.152 175.759 174.600 0.012 0.000 1.327 1589 S CA -0.655 57.523 58.200 -0.038 0.000 0.984 1589 S CB 1.004 64.188 63.200 -0.026 0.000 0.941 1589 S HN 0.674 nan 8.310 nan 0.000 0.576 1590 L N 0.556 121.729 121.223 -0.084 0.000 2.012 1590 L HA -0.128 4.212 4.340 0.000 0.000 0.210 1590 L C 2.494 179.400 176.870 0.059 0.000 1.073 1590 L CA 2.645 57.538 54.840 0.088 0.000 0.748 1590 L CB -1.443 40.595 42.059 -0.036 0.000 0.891 1590 L HN 1.092 nan 8.230 nan 0.000 0.431 1591 E N -0.564 119.625 120.200 -0.018 0.000 2.077 1591 E HA -0.272 4.078 4.350 0.000 0.000 0.193 1591 E C 2.082 178.653 176.600 -0.049 0.000 0.989 1591 E CA 1.393 57.776 56.400 -0.028 0.000 0.800 1591 E CB 0.006 29.685 29.700 -0.035 0.000 0.746 1591 E HN 0.653 nan 8.360 nan 0.000 0.452 1592 Q N -0.480 119.285 119.800 -0.059 0.000 2.119 1592 Q HA -0.076 4.264 4.340 0.000 0.000 0.201 1592 Q C 2.245 178.124 176.000 -0.201 0.000 0.972 1592 Q CA 1.102 56.846 55.803 -0.099 0.000 0.847 1592 Q CB -0.146 28.546 28.738 -0.076 0.000 0.903 1592 Q HN 0.380 nan 8.270 nan 0.000 0.433 1593 G N 1.601 110.217 108.800 -0.307 0.000 2.421 1593 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 1593 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 1593 G C 1.270 175.905 174.900 -0.442 0.000 1.171 1593 G CA 0.777 45.408 45.100 -0.781 0.000 0.775 1593 G HN 0.240 nan 8.290 nan 0.000 0.543 1594 N N 0.899 119.492 118.700 -0.178 0.000 2.149 1594 N HA -0.093 4.648 4.740 0.000 0.000 0.188 1594 N C 2.244 177.715 175.510 -0.066 0.000 1.019 1594 N CA 0.760 53.767 53.050 -0.070 0.000 0.857 1594 N CB -0.353 38.127 38.487 -0.011 0.000 0.997 1594 N HN 0.377 nan 8.380 nan 0.000 0.426 1595 R N 0.450 120.904 120.500 -0.077 0.000 2.200 1595 R HA 0.008 4.348 4.340 0.000 0.000 0.234 1595 R C 1.691 177.979 176.300 -0.021 0.000 1.127 1595 R CA 0.710 56.783 56.100 -0.045 0.000 0.989 1595 R CB -0.151 30.120 30.300 -0.048 0.000 0.869 1595 R HN 0.271 nan 8.270 nan 0.000 0.459 1596 L N -0.767 120.425 121.223 -0.053 0.000 2.590 1596 L HA 0.137 4.477 4.340 0.000 0.000 0.227 1596 L C 2.375 179.301 176.870 0.093 0.000 1.099 1596 L CA -0.013 54.857 54.840 0.049 0.000 0.872 1596 L CB -0.133 41.880 42.059 -0.078 0.000 1.088 1596 L HN 0.056 nan 8.230 nan 0.000 0.479 1597 R N 0.937 121.434 120.500 -0.005 0.000 2.103 1597 R HA -0.223 4.117 4.340 0.000 0.000 0.242 1597 R C 1.959 178.281 176.300 0.036 0.000 1.142 1597 R CA 1.867 57.981 56.100 0.023 0.000 0.960 1597 R CB 0.125 30.438 30.300 0.022 0.000 0.858 1597 R HN 0.310 nan 8.270 nan 0.000 0.439 1598 E N 0.127 120.338 120.200 0.018 0.000 2.007 1598 E HA -0.242 4.108 4.350 0.000 0.000 0.194 1598 E C 1.948 178.518 176.600 -0.051 0.000 0.999 1598 E CA 1.481 57.876 56.400 -0.009 0.000 0.811 1598 E CB -0.266 29.425 29.700 -0.015 0.000 0.762 1598 E HN 0.350 nan 8.360 nan 0.000 0.450 1599 Q N -0.705 119.044 119.800 -0.086 0.000 2.050 1599 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 1599 Q C 0.854 176.569 176.000 -0.476 0.000 0.980 1599 Q CA 1.424 57.032 55.803 -0.325 0.000 0.840 1599 Q CB 0.031 28.482 28.738 -0.479 0.000 0.898 1599 Q HN 0.406 nan 8.270 nan 0.000 0.424 1600 Y N -0.789 119.492 120.300 -0.033 0.000 2.571 1600 Y HA 0.295 4.846 4.550 0.000 0.000 0.275 1600 Y C 1.500 177.382 175.900 -0.030 0.000 1.179 1600 Y CA -0.164 57.916 58.100 -0.033 0.000 1.242 1600 Y CB -0.234 38.203 38.460 -0.038 0.000 1.126 1600 Y HN 0.182 nan 8.280 nan 0.000 0.524 1601 G N 1.482 110.318 108.800 0.060 0.000 2.976 1601 G HA2 -0.198 3.762 3.960 0.000 0.000 0.211 1601 G HA3 -0.198 3.762 3.960 0.000 0.000 0.211 1601 G C 0.496 175.420 174.900 0.040 0.000 1.319 1601 G CA 1.596 46.725 45.100 0.049 0.000 0.773 1601 G HN 0.506 nan 8.290 nan 0.000 0.769 1602 L N 0.000 121.229 121.223 0.010 0.000 2.949 1602 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1602 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 1602 L CB 0.000 42.023 42.059 -0.059 0.000 0.961 1602 L HN 0.000 nan 8.230 nan 0.000 0.502