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_C 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 0.000 174.355 174.600 -0.408 0.000 1.055 1485 S CA 0.000 57.945 58.200 -0.426 0.000 1.107 1485 S CB 0.000 62.974 63.200 -0.376 0.000 0.593 1486 F N 0.522 120.496 119.950 0.040 0.000 2.362 1486 F HA 0.651 5.179 4.527 0.002 0.000 0.340 1486 F C 1.078 176.907 175.800 0.049 0.000 1.088 1486 F CA -1.371 56.675 58.000 0.077 0.000 1.096 1486 F CB 0.242 39.278 39.000 0.061 0.000 1.486 1486 F HN 0.147 nan 8.300 nan 0.000 0.500 1487 V N 1.040 121.140 119.914 0.310 0.000 2.694 1487 V HA 0.252 4.373 4.120 0.001 0.000 0.306 1487 V C 0.972 177.128 176.094 0.104 0.000 1.054 1487 V CA 1.411 63.810 62.300 0.165 0.000 1.161 1487 V CB -0.020 31.881 31.823 0.130 0.000 0.916 1487 V HN 1.023 nan 8.190 nan 0.000 0.490 1488 G N 3.540 112.375 108.800 0.057 0.000 2.241 1488 G HA2 -0.202 3.759 3.960 0.001 0.000 0.244 1488 G HA3 -0.202 3.759 3.960 0.001 0.000 0.244 1488 G C -0.148 174.764 174.900 0.019 0.000 0.998 1488 G CA -0.101 45.017 45.100 0.031 0.000 0.621 1488 G HN 0.550 nan 8.290 nan 0.000 0.519 1489 L N 1.180 122.417 121.223 0.024 0.000 2.453 1489 L HA 0.587 4.928 4.340 0.001 0.000 0.272 1489 L C 1.121 177.981 176.870 -0.016 0.000 1.182 1489 L CA -0.181 54.663 54.840 0.007 0.000 0.858 1489 L CB 0.663 42.726 42.059 0.006 0.000 1.120 1489 L HN 0.283 nan 8.230 nan 0.000 0.474 1490 R N 1.819 122.314 120.500 -0.009 0.000 2.491 1490 R HA 0.562 4.903 4.340 0.001 0.000 0.283 1490 R C -0.701 175.594 176.300 -0.008 0.000 1.072 1490 R CA -0.002 56.093 56.100 -0.008 0.000 1.048 1490 R CB 0.624 30.926 30.300 0.004 0.000 0.983 1490 R HN 0.530 nan 8.270 nan 0.000 0.450 1491 V N -0.197 119.714 119.914 -0.004 0.000 3.202 1491 V HA 0.718 4.838 4.120 0.001 0.000 0.306 1491 V C -1.276 174.864 176.094 0.078 0.000 1.283 1491 V CA -0.947 61.362 62.300 0.014 0.000 1.065 1491 V CB 2.460 34.273 31.823 -0.018 0.000 1.079 1491 V HN 0.298 nan 8.190 nan 0.000 0.448 1492 V N 1.164 121.151 119.914 0.122 0.000 2.409 1492 V HA 0.933 5.054 4.120 0.001 0.000 0.290 1492 V C 0.223 176.542 176.094 0.375 0.000 1.017 1492 V CA 0.343 62.782 62.300 0.232 0.000 0.841 1492 V CB 0.784 32.685 31.823 0.131 0.000 1.003 1492 V HN 1.562 nan 8.190 nan 0.000 0.426 1493 A N 4.786 127.917 122.820 0.518 0.000 2.498 1493 A HA 0.944 5.265 4.320 0.001 0.000 0.298 1493 A C -0.752 177.090 177.584 0.429 0.000 1.075 1493 A CA -0.973 51.379 52.037 0.525 0.000 0.714 1493 A CB 1.964 21.214 19.000 0.416 0.000 1.299 1493 A HN 0.906 nan 8.150 nan 0.000 0.407 1494 K N 1.005 121.356 120.400 -0.082 0.000 2.185 1494 K HA 0.469 4.790 4.320 0.001 0.000 0.269 1494 K C 0.064 176.621 176.600 -0.071 0.000 0.987 1494 K CA -0.422 55.638 56.287 -0.378 0.000 0.865 1494 K CB 0.840 32.694 32.500 -1.078 0.000 1.090 1494 K HN 0.880 nan 8.250 nan 0.000 0.450 1495 W N 1.856 123.161 121.300 0.008 0.000 3.127 1495 W HA 0.221 4.881 4.660 0.001 0.000 0.344 1495 W C -0.886 175.650 176.519 0.030 0.000 1.151 1495 W CA -0.667 56.719 57.345 0.068 0.000 1.765 1495 W CB -0.446 29.079 29.460 0.109 0.000 1.085 1495 W HN 0.535 nan 8.180 nan 0.000 0.596 1496 S N 0.952 116.459 115.700 -0.322 0.000 2.536 1496 S HA 0.473 4.944 4.470 0.001 0.000 0.287 1496 S C -0.010 174.465 174.600 -0.209 0.000 1.101 1496 S CA -0.532 57.535 58.200 -0.222 0.000 0.950 1496 S CB 1.854 64.748 63.200 -0.511 0.000 1.056 1496 S HN 0.172 nan 8.310 nan 0.000 0.481 1497 S N 1.905 117.545 115.700 -0.100 0.000 2.558 1497 S HA 0.139 4.610 4.470 0.001 0.000 0.293 1497 S C 0.587 175.097 174.600 -0.150 0.000 1.292 1497 S CA 0.181 58.322 58.200 -0.099 0.000 1.063 1497 S CB -0.690 62.481 63.200 -0.049 0.000 0.831 1497 S HN 2.109 nan 8.310 nan 0.000 0.499 1498 N N -0.251 118.352 118.700 -0.163 0.000 2.716 1498 N HA -0.125 4.616 4.740 0.001 0.000 0.250 1498 N C -0.085 175.272 175.510 -0.255 0.000 1.033 1498 N CA 1.184 54.122 53.050 -0.187 0.000 0.727 1498 N CB -1.758 36.651 38.487 -0.130 0.000 0.950 1498 N HN 1.051 nan 8.380 nan 0.000 0.541 1499 G N -2.424 106.172 108.800 -0.340 0.000 2.601 1499 G HA2 0.619 4.579 3.960 0.001 0.000 0.317 1499 G HA3 0.619 4.579 3.960 0.001 0.000 0.317 1499 G C -0.677 173.977 174.900 -0.410 0.000 1.246 1499 G CA -0.922 43.957 45.100 -0.368 0.000 1.012 1499 G HN 0.175 nan 8.290 nan 0.000 0.494 1500 Y N -1.284 118.765 120.300 -0.419 0.000 2.282 1500 Y HA 0.506 5.057 4.550 0.001 0.000 0.335 1500 Y C 0.039 175.533 175.900 -0.677 0.000 1.335 1500 Y CA -0.022 57.772 58.100 -0.509 0.000 1.529 1500 Y CB 0.769 38.812 38.460 -0.696 0.000 1.429 1500 Y HN 0.242 nan 8.280 nan 0.000 0.563 1501 F N 0.667 120.432 119.950 -0.307 0.000 2.405 1501 F HA 0.360 4.888 4.527 0.001 0.000 0.355 1501 F C -0.869 174.779 175.800 -0.254 0.000 1.121 1501 F CA -0.840 57.065 58.000 -0.159 0.000 1.112 1501 F CB 0.172 39.139 39.000 -0.054 0.000 1.126 1501 F HN 0.222 nan 8.300 nan 0.000 0.481 1502 Y N 0.415 120.926 120.300 0.353 0.000 2.487 1502 Y HA 0.367 4.917 4.550 0.001 0.000 0.337 1502 Y C 0.427 176.597 175.900 0.450 0.000 1.076 1502 Y CA -1.193 57.118 58.100 0.352 0.000 1.115 1502 Y CB 1.675 40.327 38.460 0.320 0.000 1.235 1502 Y HN 0.467 nan 8.280 nan 0.000 0.468 1503 S N 0.948 116.937 115.700 0.482 0.000 2.537 1503 S HA 0.548 5.019 4.470 0.001 0.000 0.286 1503 S C 0.110 174.914 174.600 0.340 0.000 1.299 1503 S CA 0.425 58.823 58.200 0.330 0.000 1.067 1503 S CB -0.425 62.922 63.200 0.245 0.000 0.864 1503 S HN 0.976 nan 8.310 nan 0.000 0.494 1504 G N 2.961 111.841 108.800 0.133 0.000 2.682 1504 G HA2 0.571 4.532 3.960 0.001 0.000 0.303 1504 G HA3 0.571 4.532 3.960 0.001 0.000 0.303 1504 G C -1.808 173.019 174.900 -0.121 0.000 1.341 1504 G CA -0.843 44.190 45.100 -0.112 0.000 0.784 1504 G HN 0.757 nan 8.290 nan 0.000 0.497 1505 K N 0.155 120.436 120.400 -0.199 0.000 2.482 1505 K HA 0.536 4.857 4.320 0.001 0.000 0.251 1505 K C -0.352 176.167 176.600 -0.136 0.000 0.936 1505 K CA -0.741 55.476 56.287 -0.118 0.000 0.791 1505 K CB 1.374 33.829 32.500 -0.075 0.000 1.213 1505 K HN 0.288 nan 8.250 nan 0.000 0.428 1506 I N 4.381 124.898 120.570 -0.088 0.000 2.581 1506 I HA -0.035 4.136 4.170 0.001 0.000 0.285 1506 I C 1.076 177.189 176.117 -0.007 0.000 1.129 1506 I CA 0.509 61.778 61.300 -0.051 0.000 1.397 1506 I CB 0.857 38.833 38.000 -0.040 0.000 1.399 1506 I HN 0.877 nan 8.210 nan 0.000 0.537 1507 T N 6.551 121.102 114.554 -0.005 0.000 3.031 1507 T HA 0.104 4.455 4.350 0.001 0.000 0.254 1507 T C 0.815 175.539 174.700 0.040 0.000 1.060 1507 T CA 0.649 62.750 62.100 0.002 0.000 1.135 1507 T CB 0.328 69.175 68.868 -0.033 0.000 0.896 1507 T HN 0.614 nan 8.240 nan 0.000 0.472 1508 R N 0.544 121.090 120.500 0.077 0.000 2.664 1508 R HA 0.187 4.528 4.340 0.001 0.000 0.266 1508 R C -2.328 174.040 176.300 0.113 0.000 1.046 1508 R CA -0.580 55.570 56.100 0.083 0.000 0.885 1508 R CB 1.263 31.582 30.300 0.033 0.000 1.254 1508 R HN 0.020 nan 8.270 nan 0.000 0.465 1509 D N 3.188 123.631 120.400 0.072 0.000 2.380 1509 D HA 0.145 4.785 4.640 0.001 0.000 0.230 1509 D C 0.525 176.743 176.300 -0.136 0.000 1.154 1509 D CA -0.050 53.898 54.000 -0.087 0.000 0.859 1509 D CB 1.654 42.435 40.800 -0.031 0.000 1.045 1509 D HN 0.309 nan 8.370 nan 0.000 0.495 1510 V N 3.178 122.978 119.914 -0.190 0.000 3.573 1510 V HA 0.182 4.303 4.120 0.001 0.000 0.270 1510 V C 1.335 177.346 176.094 -0.138 0.000 1.221 1510 V CA 0.652 62.880 62.300 -0.120 0.000 1.163 1510 V CB -1.034 30.743 31.823 -0.077 0.000 0.847 1510 V HN 0.879 nan 8.190 nan 0.000 0.468 1511 G N 0.144 108.814 108.800 -0.217 0.000 2.825 1511 G HA2 0.219 4.180 3.960 0.001 0.000 0.684 1511 G HA3 0.219 4.180 3.960 0.001 0.000 0.684 1511 G C 0.371 175.190 174.900 -0.135 0.000 1.528 1511 G CA -0.517 44.485 45.100 -0.163 0.000 0.963 1511 G HN 1.801 nan 8.290 nan 0.000 0.577 1512 A N -0.557 122.205 122.820 -0.098 0.000 3.095 1512 A HA 0.420 4.741 4.320 0.001 0.000 0.248 1512 A C 2.326 179.877 177.584 -0.055 0.000 1.369 1512 A CA 1.215 53.218 52.037 -0.057 0.000 0.843 1512 A CB -1.574 17.403 19.000 -0.039 0.000 1.064 1512 A HN 3.398 nan 8.150 nan 0.000 0.636 1513 G N -1.842 106.905 108.800 -0.088 0.000 2.166 1513 G HA2 -0.299 3.662 3.960 0.001 0.000 0.260 1513 G HA3 -0.299 3.662 3.960 0.001 0.000 0.260 1513 G C 0.075 174.971 174.900 -0.007 0.000 0.986 1513 G CA 1.402 46.487 45.100 -0.025 0.000 0.683 1513 G HN 1.182 nan 8.290 nan 0.000 0.527 1514 K N -0.871 119.439 120.400 -0.151 0.000 2.208 1514 K HA 0.708 5.029 4.320 0.001 0.000 0.247 1514 K C -1.034 175.395 176.600 -0.286 0.000 0.953 1514 K CA -0.785 55.468 56.287 -0.056 0.000 0.837 1514 K CB 1.449 33.940 32.500 -0.016 0.000 1.131 1514 K HN 0.134 nan 8.250 nan 0.000 0.431 1515 Y N 0.320 120.636 120.300 0.027 0.000 2.524 1515 Y HA 0.291 4.842 4.550 0.001 0.000 0.347 1515 Y C -0.256 175.647 175.900 0.005 0.000 1.005 1515 Y CA -1.006 57.102 58.100 0.013 0.000 1.025 1515 Y CB 1.715 40.180 38.460 0.008 0.000 1.275 1515 Y HN 0.353 nan 8.280 nan 0.000 0.460 1516 K N 3.406 123.881 120.400 0.126 0.000 2.234 1516 K HA 0.612 4.933 4.320 0.001 0.000 0.282 1516 K C -1.418 175.186 176.600 0.007 0.000 1.039 1516 K CA -0.183 56.129 56.287 0.043 0.000 0.928 1516 K CB 0.460 32.961 32.500 0.002 0.000 1.039 1516 K HN 0.693 nan 8.250 nan 0.000 0.470 1517 L N 4.365 125.548 121.223 -0.066 0.000 2.333 1517 L HA 0.516 4.857 4.340 0.001 0.000 0.269 1517 L C -0.891 175.795 176.870 -0.307 0.000 1.010 1517 L CA -1.455 53.243 54.840 -0.235 0.000 0.818 1517 L CB 1.561 43.355 42.059 -0.442 0.000 1.306 1517 L HN 0.555 nan 8.230 nan 0.000 0.430 1518 L N 1.994 123.008 121.223 -0.348 0.000 2.353 1518 L HA 0.498 4.839 4.340 0.001 0.000 0.270 1518 L C -0.897 175.820 176.870 -0.256 0.000 1.003 1518 L CA 0.044 54.750 54.840 -0.223 0.000 0.862 1518 L CB 0.614 42.603 42.059 -0.116 0.000 1.221 1518 L HN 0.178 nan 8.230 nan 0.000 0.430 1519 F N 2.588 122.539 119.950 0.002 0.000 2.459 1519 F HA 0.187 4.715 4.527 0.002 0.000 0.346 1519 F C 1.532 177.365 175.800 0.054 0.000 1.128 1519 F CA 0.000 58.044 58.000 0.073 0.000 1.268 1519 F CB 0.466 39.538 39.000 0.120 0.000 1.161 1519 F HN 0.529 nan 8.300 nan 0.000 0.583 1520 D N 0.618 121.162 120.400 0.241 0.000 2.203 1520 D HA -0.214 4.427 4.640 0.001 0.000 0.199 1520 D C 1.594 177.968 176.300 0.123 0.000 0.997 1520 D CA 1.717 55.806 54.000 0.148 0.000 0.863 1520 D CB -0.396 40.494 40.800 0.150 0.000 0.928 1520 D HN 0.579 nan 8.370 nan 0.000 0.458 1521 D N -1.147 119.341 120.400 0.147 0.000 2.324 1521 D HA 0.069 4.710 4.640 0.001 0.000 0.235 1521 D C 1.532 177.879 176.300 0.078 0.000 1.095 1521 D CA 0.853 54.902 54.000 0.082 0.000 0.871 1521 D CB -0.029 40.792 40.800 0.035 0.000 0.906 1521 D HN 0.291 nan 8.370 nan 0.000 0.522 1522 G N -0.055 108.806 108.800 0.102 0.000 2.258 1522 G HA2 -0.332 3.629 3.960 0.001 0.000 0.233 1522 G HA3 -0.332 3.629 3.960 0.001 0.000 0.233 1522 G C 0.043 175.004 174.900 0.102 0.000 1.006 1522 G CA 0.100 45.246 45.100 0.077 0.000 0.620 1522 G HN 0.447 nan 8.290 nan 0.000 0.511 1523 Y N 2.424 122.709 120.300 -0.026 0.000 2.578 1523 Y HA 0.512 5.063 4.550 0.002 0.000 0.339 1523 Y C 0.394 176.312 175.900 0.029 0.000 1.231 1523 Y CA 0.391 58.432 58.100 -0.098 0.000 1.461 1523 Y CB 0.622 38.880 38.460 -0.337 0.000 1.323 1523 Y HN 0.391 nan 8.280 nan 0.000 0.590 1524 E N 4.401 124.129 120.200 -0.786 0.000 2.308 1524 E HA 0.632 4.982 4.350 0.001 0.000 0.275 1524 E C -1.682 174.458 176.600 -0.767 0.000 0.890 1524 E CA -0.694 55.373 56.400 -0.555 0.000 0.754 1524 E CB 1.081 30.623 29.700 -0.262 0.000 1.207 1524 E HN 0.899 nan 8.360 nan 0.000 0.426 1525 C N 1.372 120.423 119.300 -0.414 0.000 3.231 1525 C HA 0.519 4.980 4.460 0.001 0.000 0.343 1525 C C -1.427 173.550 174.990 -0.022 0.000 1.349 1525 C CA -1.000 57.875 59.018 -0.238 0.000 1.209 1525 C CB 0.753 28.335 27.740 -0.264 0.000 1.475 1525 C HN 0.684 nan 8.230 nan 0.000 0.460 1526 D N 0.972 121.390 120.400 0.030 0.000 2.302 1526 D HA 0.611 5.251 4.640 0.001 0.000 0.248 1526 D C -0.300 176.095 176.300 0.157 0.000 1.094 1526 D CA 0.159 54.208 54.000 0.082 0.000 0.897 1526 D CB 1.742 42.575 40.800 0.055 0.000 1.200 1526 D HN 0.638 nan 8.370 nan 0.000 0.429 1527 V N 2.499 122.529 119.914 0.194 0.000 2.709 1527 V HA 0.145 4.266 4.120 0.001 0.000 0.308 1527 V C -0.100 176.127 176.094 0.222 0.000 1.062 1527 V CA -1.040 61.401 62.300 0.236 0.000 0.901 1527 V CB 2.518 34.523 31.823 0.305 0.000 1.003 1527 V HN 0.396 nan 8.190 nan 0.000 0.425 1528 L N 3.452 124.784 121.223 0.182 0.000 2.499 1528 L HA 0.223 4.563 4.340 0.001 0.000 0.273 1528 L C 1.663 178.653 176.870 0.199 0.000 1.195 1528 L CA 1.289 56.229 54.840 0.166 0.000 0.882 1528 L CB 0.892 43.022 42.059 0.118 0.000 1.133 1528 L HN 0.933 nan 8.230 nan 0.000 0.483 1529 G N 5.184 114.138 108.800 0.256 0.000 2.503 1529 G HA2 -0.317 3.644 3.960 0.001 0.000 0.221 1529 G HA3 -0.317 3.644 3.960 0.001 0.000 0.221 1529 G C 1.330 176.312 174.900 0.137 0.000 1.131 1529 G CA 1.051 46.289 45.100 0.230 0.000 0.756 1529 G HN 0.859 nan 8.290 nan 0.000 0.572 1530 K N -0.197 120.281 120.400 0.131 0.000 2.442 1530 K HA -0.017 4.303 4.320 0.001 0.000 0.198 1530 K C 0.514 177.203 176.600 0.149 0.000 1.044 1530 K CA 1.380 57.736 56.287 0.115 0.000 0.948 1530 K CB 0.151 32.707 32.500 0.093 0.000 0.762 1530 K HN 0.091 nan 8.250 nan 0.000 0.472 1531 D N 0.946 121.443 120.400 0.162 0.000 2.463 1531 D HA 0.243 4.884 4.640 0.001 0.000 0.224 1531 D C -0.465 176.003 176.300 0.280 0.000 1.174 1531 D CA -0.018 54.102 54.000 0.201 0.000 0.829 1531 D CB 0.348 41.196 40.800 0.079 0.000 0.993 1531 D HN 0.239 nan 8.370 nan 0.000 0.497 1532 I N 1.574 122.281 120.570 0.228 0.000 2.411 1532 I HA 0.224 4.395 4.170 0.001 0.000 0.284 1532 I C -0.281 175.923 176.117 0.145 0.000 1.012 1532 I CA -0.597 60.813 61.300 0.183 0.000 1.119 1532 I CB 1.964 39.984 38.000 0.033 0.000 1.261 1532 I HN -0.363 nan 8.210 nan 0.000 0.448 1533 L N 6.862 128.183 121.223 0.163 0.000 2.260 1533 L HA 0.348 4.689 4.340 0.001 0.000 0.289 1533 L C 0.219 177.121 176.870 0.052 0.000 1.057 1533 L CA -0.342 54.542 54.840 0.074 0.000 0.811 1533 L CB 1.188 43.216 42.059 -0.052 0.000 1.184 1533 L HN 0.537 nan 8.230 nan 0.000 0.429 1534 L N 5.827 127.102 121.223 0.087 0.000 2.423 1534 L HA 0.231 4.572 4.340 0.001 0.000 0.249 1534 L C -0.480 176.458 176.870 0.114 0.000 1.276 1534 L CA -0.291 54.588 54.840 0.065 0.000 1.199 1534 L CB -0.367 41.715 42.059 0.037 0.000 1.407 1534 L HN 0.801 nan 8.230 nan 0.000 0.410 1535 C N -0.267 119.026 119.300 -0.012 0.000 2.608 1535 C HA 0.745 5.206 4.460 0.001 0.000 0.325 1535 C C -0.829 174.122 174.990 -0.066 0.000 1.147 1535 C CA -0.950 58.009 59.018 -0.098 0.000 1.359 1535 C CB 1.462 28.861 27.740 -0.570 0.000 1.912 1535 C HN 0.628 nan 8.230 nan 0.000 0.466 1536 D N 3.841 124.221 120.400 -0.034 0.000 2.478 1536 D HA 0.648 5.289 4.640 0.001 0.000 0.240 1536 D C -2.128 174.131 176.300 -0.068 0.000 1.364 1536 D CA -0.201 53.784 54.000 -0.025 0.000 0.987 1536 D CB 1.953 42.747 40.800 -0.010 0.000 1.328 1536 D HN 0.712 nan 8.370 nan 0.000 0.584 1537 P HA 0.517 nan 4.420 nan 0.000 0.301 1537 P C 0.192 177.511 177.300 0.030 0.000 1.309 1537 P CA -0.706 62.370 63.100 -0.040 0.000 0.782 1537 P CB 1.064 32.613 31.700 -0.251 0.000 1.282 1538 I N 0.829 121.526 120.570 0.212 0.000 2.752 1538 I HA 0.004 4.175 4.170 0.001 0.000 0.289 1538 I C -1.897 174.344 176.117 0.207 0.000 1.197 1538 I CA -1.371 59.968 61.300 0.065 0.000 1.432 1538 I CB -0.392 37.583 38.000 -0.040 0.000 1.359 1538 I HN 0.185 nan 8.210 nan 0.000 0.571 1539 P HA -0.022 nan 4.420 nan 0.000 0.265 1539 P C 0.936 178.340 177.300 0.174 0.000 1.187 1539 P CA 0.012 63.191 63.100 0.132 0.000 0.766 1539 P CB 0.541 32.270 31.700 0.049 0.000 0.820 1540 L N 1.771 123.114 121.223 0.200 0.000 2.030 1540 L HA -0.248 4.093 4.340 0.001 0.000 0.222 1540 L C 1.125 177.998 176.870 0.005 0.000 1.082 1540 L CA 1.804 56.672 54.840 0.046 0.000 0.785 1540 L CB -0.422 41.656 42.059 0.032 0.000 0.895 1540 L HN 0.483 nan 8.230 nan 0.000 0.439 1541 D N -0.619 119.792 120.400 0.019 0.000 2.491 1541 D HA 0.085 4.726 4.640 0.001 0.000 0.228 1541 D C 0.169 176.458 176.300 -0.018 0.000 1.183 1541 D CA 0.114 54.110 54.000 -0.006 0.000 0.827 1541 D CB 0.256 41.055 40.800 -0.001 0.000 0.989 1541 D HN 0.241 nan 8.370 nan 0.000 0.494 1542 T N 0.833 115.372 114.554 -0.025 0.000 2.919 1542 T HA 0.053 4.404 4.350 0.001 0.000 0.302 1542 T C 0.435 175.090 174.700 -0.076 0.000 1.031 1542 T CA -0.163 61.905 62.100 -0.054 0.000 1.127 1542 T CB 2.020 70.838 68.868 -0.083 0.000 0.952 1542 T HN 0.081 nan 8.240 nan 0.000 0.540 1543 E N 1.949 122.104 120.200 -0.076 0.000 2.259 1543 E HA 0.470 4.821 4.350 0.001 0.000 0.281 1543 E C -0.371 176.167 176.600 -0.103 0.000 1.027 1543 E CA -0.700 55.654 56.400 -0.078 0.000 0.838 1543 E CB 0.670 30.336 29.700 -0.056 0.000 1.066 1543 E HN 0.505 nan 8.360 nan 0.000 0.401 1544 V N 0.794 120.634 119.914 -0.123 0.000 3.105 1544 V HA 0.643 4.764 4.120 0.001 0.000 0.311 1544 V C -0.616 175.400 176.094 -0.131 0.000 1.287 1544 V CA -0.787 61.424 62.300 -0.148 0.000 1.066 1544 V CB 1.977 33.656 31.823 -0.239 0.000 1.105 1544 V HN 0.594 nan 8.190 nan 0.000 0.462 1545 T N 1.933 116.404 114.554 -0.139 0.000 2.791 1545 T HA 0.783 5.134 4.350 0.001 0.000 0.288 1545 T C -0.174 174.374 174.700 -0.254 0.000 0.999 1545 T CA 0.287 62.309 62.100 -0.130 0.000 0.952 1545 T CB 0.980 69.824 68.868 -0.040 0.000 0.938 1545 T HN 1.325 nan 8.240 nan 0.000 0.444 1546 A N 4.793 127.404 122.820 -0.349 0.000 2.260 1546 A HA 0.659 4.980 4.320 0.001 0.000 0.312 1546 A C 0.147 177.553 177.584 -0.297 0.000 1.321 1546 A CA -0.630 51.045 52.037 -0.603 0.000 0.928 1546 A CB -0.009 18.141 19.000 -1.417 0.000 1.158 1546 A HN 0.876 nan 8.150 nan 0.000 0.542 1547 L N 2.617 123.757 121.223 -0.138 0.000 2.417 1547 L HA 0.498 4.839 4.340 0.001 0.000 0.268 1547 L C 0.725 177.672 176.870 0.128 0.000 1.158 1547 L CA 0.086 54.893 54.840 -0.055 0.000 0.819 1547 L CB 1.092 43.103 42.059 -0.080 0.000 1.112 1547 L HN 0.892 nan 8.230 nan 0.000 0.458 1548 S N -0.017 115.683 115.700 -0.000 0.000 2.588 1548 S HA 0.250 4.721 4.470 0.001 0.000 0.269 1548 S C -0.953 173.578 174.600 -0.116 0.000 1.157 1548 S CA -1.145 57.063 58.200 0.013 0.000 0.824 1548 S CB 1.473 64.722 63.200 0.081 0.000 1.126 1548 S HN 0.613 nan 8.310 nan 0.000 0.464 1549 E N 0.893 121.040 120.200 -0.088 0.000 2.652 1549 E HA 0.011 4.362 4.350 0.001 0.000 0.255 1549 E C -0.482 176.028 176.600 -0.152 0.000 0.952 1549 E CA 0.848 57.179 56.400 -0.115 0.000 0.947 1549 E CB -0.205 29.462 29.700 -0.054 0.000 0.912 1549 E HN 0.539 nan 8.360 nan 0.000 0.489 1550 D N 3.177 123.430 120.400 -0.245 0.000 2.837 1550 D HA -0.176 4.465 4.640 0.001 0.000 0.230 1550 D C -0.963 175.181 176.300 -0.260 0.000 1.152 1550 D CA 1.029 54.908 54.000 -0.201 0.000 0.736 1550 D CB -0.461 40.339 40.800 -0.001 0.000 1.084 1550 D HN 0.494 nan 8.370 nan 0.000 0.429 1551 E N -0.305 119.578 120.200 -0.527 0.000 2.325 1551 E HA 0.201 4.552 4.350 0.001 0.000 0.248 1551 E C 0.083 176.384 176.600 -0.498 0.000 0.912 1551 E CA -0.461 55.761 56.400 -0.298 0.000 0.782 1551 E CB 0.784 30.409 29.700 -0.125 0.000 1.264 1551 E HN 0.202 nan 8.360 nan 0.000 0.417 1552 Y N 0.182 120.366 120.300 -0.194 0.000 2.444 1552 Y HA 0.221 4.772 4.550 0.002 0.000 0.249 1552 Y C 1.087 176.557 175.900 -0.716 0.000 1.134 1552 Y CA -0.002 57.783 58.100 -0.524 0.000 1.261 1552 Y CB 0.430 38.435 38.460 -0.757 0.000 1.143 1552 Y HN 0.339 nan 8.280 nan 0.000 0.523 1553 F N -1.192 118.844 119.950 0.143 0.000 2.817 1553 F HA 0.189 4.716 4.527 0.001 0.000 0.333 1553 F C 0.801 176.631 175.800 0.049 0.000 1.085 1553 F CA -0.938 57.133 58.000 0.118 0.000 1.170 1553 F CB -0.032 39.048 39.000 0.133 0.000 1.066 1553 F HN -0.256 nan 8.300 nan 0.000 0.564 1554 S N 1.740 117.522 115.700 0.137 0.000 2.555 1554 S HA 0.520 4.990 4.470 0.001 0.000 0.293 1554 S C 0.273 174.877 174.600 0.007 0.000 1.248 1554 S CA -0.344 57.898 58.200 0.069 0.000 1.096 1554 S CB 0.549 63.774 63.200 0.041 0.000 0.881 1554 S HN 0.259 nan 8.310 nan 0.000 0.498 1555 A N 3.609 126.440 122.820 0.018 0.000 2.242 1555 A HA 0.987 5.308 4.320 0.001 0.000 0.304 1555 A C 0.768 178.318 177.584 -0.056 0.000 1.100 1555 A CA -0.210 51.813 52.037 -0.022 0.000 0.860 1555 A CB 0.691 19.694 19.000 0.005 0.000 1.168 1555 A HN 1.765 nan 8.150 nan 0.000 0.503 1556 G N -2.413 106.339 108.800 -0.079 0.000 2.340 1556 G HA2 0.525 4.486 3.960 0.001 0.000 0.299 1556 G HA3 0.525 4.486 3.960 0.001 0.000 0.299 1556 G C -1.898 172.948 174.900 -0.091 0.000 1.291 1556 G CA -0.025 45.026 45.100 -0.083 0.000 0.841 1556 G HN 1.242 nan 8.290 nan 0.000 0.500 1557 V N 0.247 120.111 119.914 -0.084 0.000 2.588 1557 V HA 0.511 4.632 4.120 0.001 0.000 0.304 1557 V C 0.397 176.441 176.094 -0.083 0.000 1.042 1557 V CA -0.780 61.473 62.300 -0.079 0.000 0.877 1557 V CB 1.593 33.382 31.823 -0.057 0.000 0.996 1557 V HN 0.732 nan 8.190 nan 0.000 0.425 1558 V N 4.762 124.627 119.914 -0.081 0.000 2.599 1558 V HA 0.114 4.235 4.120 0.001 0.000 0.300 1558 V C 0.868 176.916 176.094 -0.076 0.000 1.034 1558 V CA 0.412 62.678 62.300 -0.056 0.000 1.115 1558 V CB 0.890 32.709 31.823 -0.006 0.000 0.934 1558 V HN 0.922 nan 8.190 nan 0.000 0.485 1559 K N 2.183 122.523 120.400 -0.100 0.000 2.477 1559 K HA 0.421 4.742 4.320 0.001 0.000 0.208 1559 K C 0.229 176.740 176.600 -0.148 0.000 1.117 1559 K CA 0.596 56.814 56.287 -0.116 0.000 1.039 1559 K CB 1.292 33.726 32.500 -0.111 0.000 0.937 1559 K HN 0.912 nan 8.250 nan 0.000 0.570 1560 G N -0.644 108.044 108.800 -0.187 0.000 2.601 1560 G HA2 0.383 4.344 3.960 0.001 0.000 0.291 1560 G HA3 0.383 4.344 3.960 0.001 0.000 0.291 1560 G C -1.975 172.838 174.900 -0.145 0.000 1.456 1560 G CA -0.659 44.345 45.100 -0.160 0.000 0.804 1560 G HN 0.068 nan 8.290 nan 0.000 0.499 1561 H N 0.940 120.124 119.070 0.190 0.000 2.744 1561 H HA 0.565 5.122 4.556 0.001 0.000 0.339 1561 H C -0.416 175.011 175.328 0.165 0.000 1.004 1561 H CA -0.553 55.567 56.048 0.120 0.000 1.257 1561 H CB 2.174 31.948 29.762 0.019 0.000 1.552 1561 H HN 0.281 nan 8.280 nan 0.000 0.522 1562 R N 1.959 122.634 120.500 0.292 0.000 2.628 1562 R HA 0.289 4.630 4.340 0.001 0.000 0.288 1562 R C -0.448 175.892 176.300 0.067 0.000 0.980 1562 R CA -0.780 55.380 56.100 0.100 0.000 0.891 1562 R CB 2.891 33.101 30.300 -0.150 0.000 1.188 1562 R HN 0.521 nan 8.270 nan 0.000 0.450 1563 K N 2.271 122.684 120.400 0.021 0.000 2.404 1563 K HA 0.162 4.483 4.320 0.001 0.000 0.257 1563 K C -0.741 175.861 176.600 0.003 0.000 1.026 1563 K CA -0.310 56.004 56.287 0.045 0.000 0.951 1563 K CB 0.837 33.347 32.500 0.017 0.000 1.203 1563 K HN 0.266 nan 8.250 nan 0.000 0.446 1564 E N 2.477 122.705 120.200 0.046 0.000 2.035 1564 E HA 0.038 4.389 4.350 0.001 0.000 0.271 1564 E C -0.564 176.065 176.600 0.047 0.000 0.953 1564 E CA -0.070 56.298 56.400 -0.052 0.000 0.777 1564 E CB 1.276 30.791 29.700 -0.309 0.000 1.104 1564 E HN 0.797 nan 8.360 nan 0.000 0.408 1565 S N 1.745 117.448 115.700 0.004 0.000 3.524 1565 S HA -0.233 4.238 4.470 0.001 0.000 0.377 1565 S C 0.962 175.580 174.600 0.029 0.000 0.949 1565 S CA 0.913 59.120 58.200 0.012 0.000 1.264 1565 S CB -2.144 61.058 63.200 0.004 0.000 0.918 1565 S HN 1.153 nan 8.310 nan 0.000 0.517 1566 G N -0.476 108.339 108.800 0.025 0.000 2.157 1566 G HA2 -0.224 3.737 3.960 0.001 0.000 0.248 1566 G HA3 -0.224 3.737 3.960 0.001 0.000 0.248 1566 G C -0.310 174.602 174.900 0.020 0.000 0.979 1566 G CA 0.351 45.461 45.100 0.017 0.000 0.650 1566 G HN 0.965 nan 8.290 nan 0.000 0.529 1567 E N -0.295 119.939 120.200 0.057 0.000 2.248 1567 E HA 0.566 4.917 4.350 0.001 0.000 0.267 1567 E C -0.521 176.105 176.600 0.043 0.000 0.877 1567 E CA -0.937 55.474 56.400 0.018 0.000 0.759 1567 E CB 2.405 32.109 29.700 0.006 0.000 1.182 1567 E HN 0.131 nan 8.360 nan 0.000 0.418 1568 L N 3.717 124.884 121.223 -0.094 0.000 2.292 1568 L HA 0.405 4.746 4.340 0.001 0.000 0.284 1568 L C -1.452 175.297 176.870 -0.202 0.000 1.065 1568 L CA -0.362 54.423 54.840 -0.091 0.000 0.806 1568 L CB 0.232 42.186 42.059 -0.175 0.000 1.175 1568 L HN 0.618 nan 8.230 nan 0.000 0.431 1569 Y N 3.319 123.586 120.300 -0.056 0.000 2.462 1569 Y HA 0.424 4.975 4.550 0.001 0.000 0.346 1569 Y C -0.794 175.242 175.900 0.226 0.000 0.976 1569 Y CA -0.598 57.577 58.100 0.125 0.000 1.044 1569 Y CB 1.743 40.249 38.460 0.077 0.000 1.230 1569 Y HN 0.363 nan 8.280 nan 0.000 0.455 1570 Y N 0.231 120.870 120.300 0.565 0.000 2.360 1570 Y HA 0.430 4.981 4.550 0.002 0.000 0.337 1570 Y C 0.243 176.372 175.900 0.381 0.000 1.039 1570 Y CA -0.687 57.672 58.100 0.432 0.000 1.109 1570 Y CB 2.138 40.750 38.460 0.253 0.000 1.201 1570 Y HN 0.465 nan 8.280 nan 0.000 0.458 1571 S N 4.582 120.397 115.700 0.191 0.000 2.410 1571 S HA 0.494 4.965 4.470 0.001 0.000 0.304 1571 S C -0.807 173.715 174.600 -0.131 0.000 1.095 1571 S CA -0.613 57.346 58.200 -0.402 0.000 1.089 1571 S CB -0.436 62.274 63.200 -0.817 0.000 0.968 1571 S HN 0.403 nan 8.310 nan 0.000 0.480 1572 I N 4.298 124.846 120.570 -0.037 0.000 2.359 1572 I HA 0.400 4.571 4.170 0.001 0.000 0.294 1572 I C 0.437 176.518 176.117 -0.061 0.000 0.987 1572 I CA -0.584 60.691 61.300 -0.042 0.000 1.225 1572 I CB 1.433 39.378 38.000 -0.091 0.000 1.366 1572 I HN 0.689 nan 8.210 nan 0.000 0.466 1573 E N 6.542 126.695 120.200 -0.078 0.000 2.156 1573 E HA 0.393 4.743 4.350 0.001 0.000 0.279 1573 E C -0.914 175.659 176.600 -0.046 0.000 0.965 1573 E CA -0.648 55.712 56.400 -0.066 0.000 0.789 1573 E CB 1.415 31.072 29.700 -0.072 0.000 1.098 1573 E HN 0.537 nan 8.360 nan 0.000 0.397 1574 K N 4.178 124.562 120.400 -0.027 0.000 2.565 1574 K HA 0.138 4.459 4.320 0.001 0.000 0.249 1574 K C -1.112 175.482 176.600 -0.010 0.000 0.958 1574 K CA -0.352 55.925 56.287 -0.017 0.000 0.806 1574 K CB 0.903 33.401 32.500 -0.003 0.000 1.194 1574 K HN 0.650 nan 8.250 nan 0.000 0.434 1575 E N 2.592 122.785 120.200 -0.011 0.000 2.340 1575 E HA -0.240 4.111 4.350 0.001 0.000 0.240 1575 E C 0.423 177.016 176.600 -0.011 0.000 1.154 1575 E CA 0.667 57.062 56.400 -0.008 0.000 0.717 1575 E CB -1.571 28.128 29.700 -0.000 0.000 1.250 1575 E HN 1.169 nan 8.360 nan 0.000 0.386 1576 G N -0.191 108.599 108.800 -0.017 0.000 2.168 1576 G HA2 -0.376 3.585 3.960 0.001 0.000 0.263 1576 G HA3 -0.376 3.585 3.960 0.001 0.000 0.263 1576 G C 0.116 175.001 174.900 -0.025 0.000 0.977 1576 G CA 1.021 46.109 45.100 -0.020 0.000 0.659 1576 G HN 0.382 nan 8.290 nan 0.000 0.533 1577 Q N -1.075 118.709 119.800 -0.026 0.000 2.423 1577 Q HA 0.710 5.051 4.340 0.001 0.000 0.278 1577 Q C -0.129 175.841 176.000 -0.050 0.000 1.097 1577 Q CA -0.948 54.835 55.803 -0.034 0.000 0.809 1577 Q CB 1.794 30.521 28.738 -0.020 0.000 1.391 1577 Q HN 0.367 nan 8.270 nan 0.000 0.428 1578 R N 0.984 121.434 120.500 -0.083 0.000 2.670 1578 R HA 0.607 4.948 4.340 0.001 0.000 0.289 1578 R C -0.865 175.333 176.300 -0.169 0.000 0.965 1578 R CA -0.777 55.237 56.100 -0.142 0.000 0.899 1578 R CB 1.949 32.108 30.300 -0.236 0.000 1.173 1578 R HN 0.363 nan 8.270 nan 0.000 0.456 1579 K N 1.179 121.492 120.400 -0.144 0.000 2.444 1579 K HA 0.376 4.697 4.320 0.001 0.000 0.252 1579 K C -1.264 175.232 176.600 -0.175 0.000 0.993 1579 K CA -0.786 55.418 56.287 -0.138 0.000 0.847 1579 K CB 1.934 34.417 32.500 -0.028 0.000 1.340 1579 K HN 0.353 nan 8.250 nan 0.000 0.446 1580 W N 0.977 122.264 121.300 -0.022 0.000 2.417 1580 W HA 0.400 5.060 4.660 0.001 0.000 0.317 1580 W C -0.566 175.905 176.519 -0.080 0.000 1.121 1580 W CA -0.276 57.115 57.345 0.077 0.000 1.208 1580 W CB 0.731 30.232 29.460 0.068 0.000 1.253 1580 W HN 0.383 nan 8.180 nan 0.000 0.533 1581 Y N 2.036 122.627 120.300 0.485 0.000 2.477 1581 Y HA 0.324 4.874 4.550 0.001 0.000 0.347 1581 Y C 0.377 176.460 175.900 0.306 0.000 0.981 1581 Y CA -1.506 56.786 58.100 0.319 0.000 1.033 1581 Y CB 1.578 40.162 38.460 0.207 0.000 1.245 1581 Y HN 0.085 nan 8.280 nan 0.000 0.455 1582 K N 2.004 122.554 120.400 0.249 0.000 2.237 1582 K HA 0.132 4.453 4.320 0.001 0.000 0.270 1582 K C 1.136 177.818 176.600 0.136 0.000 1.015 1582 K CA -0.398 55.858 56.287 -0.052 0.000 0.949 1582 K CB 1.147 33.569 32.500 -0.129 0.000 0.976 1582 K HN 0.792 nan 8.250 nan 0.000 0.472 1583 R N 2.600 123.151 120.500 0.085 0.000 2.140 1583 R HA -0.235 4.105 4.340 0.001 0.000 0.250 1583 R C 1.909 178.343 176.300 0.224 0.000 1.150 1583 R CA 2.269 58.541 56.100 0.287 0.000 0.966 1583 R CB -0.241 30.146 30.300 0.144 0.000 0.869 1583 R HN 0.688 nan 8.270 nan 0.000 0.445 1584 M N -0.383 119.296 119.600 0.132 0.000 2.460 1584 M HA 0.006 4.487 4.480 0.001 0.000 0.263 1584 M C 1.596 177.980 176.300 0.139 0.000 1.071 1584 M CA 1.675 57.057 55.300 0.137 0.000 1.096 1584 M CB 0.109 32.766 32.600 0.095 0.000 1.408 1584 M HN 0.425 nan 8.290 nan 0.000 0.463 1585 A N -0.089 122.818 122.820 0.146 0.000 2.195 1585 A HA 0.209 4.530 4.320 0.001 0.000 0.210 1585 A C 0.662 178.270 177.584 0.041 0.000 1.165 1585 A CA 0.301 52.419 52.037 0.136 0.000 0.806 1585 A CB -0.378 18.776 19.000 0.257 0.000 0.847 1585 A HN 0.392 nan 8.150 nan 0.000 0.482 1586 V N -0.951 118.967 119.914 0.006 0.000 2.432 1586 V HA 0.714 4.835 4.120 0.001 0.000 0.275 1586 V C -0.391 175.627 176.094 -0.127 0.000 1.043 1586 V CA -0.690 61.506 62.300 -0.173 0.000 0.925 1586 V CB 0.507 32.083 31.823 -0.412 0.000 0.985 1586 V HN 0.218 nan 8.190 nan 0.000 0.466 1587 I N 4.325 124.792 120.570 -0.171 0.000 3.108 1587 I HA 0.556 4.727 4.170 0.001 0.000 0.312 1587 I C -0.710 175.345 176.117 -0.103 0.000 1.095 1587 I CA -1.002 60.198 61.300 -0.168 0.000 1.000 1587 I CB 2.547 40.352 38.000 -0.325 0.000 1.229 1587 I HN 0.481 nan 8.210 nan 0.000 0.454 1588 L N 2.313 123.534 121.223 -0.002 0.000 2.349 1588 L HA 0.395 4.735 4.340 0.001 0.000 0.278 1588 L C 0.202 177.232 176.870 0.268 0.000 0.996 1588 L CA -0.535 54.341 54.840 0.060 0.000 0.825 1588 L CB 1.954 43.961 42.059 -0.087 0.000 1.243 1588 L HN 0.720 nan 8.230 nan 0.000 0.412 1589 S N 2.758 118.584 115.700 0.210 0.000 2.606 1589 S HA 0.134 4.605 4.470 0.001 0.000 0.257 1589 S C 1.146 175.779 174.600 0.054 0.000 1.327 1589 S CA -0.658 57.558 58.200 0.027 0.000 0.984 1589 S CB 1.049 64.263 63.200 0.024 0.000 0.941 1589 S HN 0.675 nan 8.310 nan 0.000 0.576 1590 L N 0.519 121.710 121.223 -0.053 0.000 2.012 1590 L HA -0.127 4.214 4.340 0.001 0.000 0.210 1590 L C 2.518 179.435 176.870 0.078 0.000 1.073 1590 L CA 2.610 57.515 54.840 0.108 0.000 0.748 1590 L CB -1.374 40.667 42.059 -0.030 0.000 0.891 1590 L HN 1.089 nan 8.230 nan 0.000 0.431 1591 E N -0.501 119.698 120.200 -0.001 0.000 2.077 1591 E HA -0.280 4.071 4.350 0.001 0.000 0.193 1591 E C 2.083 178.661 176.600 -0.036 0.000 0.989 1591 E CA 1.486 57.877 56.400 -0.015 0.000 0.800 1591 E CB -0.010 29.677 29.700 -0.023 0.000 0.746 1591 E HN 0.645 nan 8.360 nan 0.000 0.452 1592 Q N -0.469 119.305 119.800 -0.042 0.000 2.119 1592 Q HA -0.086 4.255 4.340 0.001 0.000 0.201 1592 Q C 2.233 178.124 176.000 -0.182 0.000 0.972 1592 Q CA 1.136 56.889 55.803 -0.084 0.000 0.847 1592 Q CB -0.169 28.532 28.738 -0.062 0.000 0.903 1592 Q HN 0.387 nan 8.270 nan 0.000 0.433 1593 G N 1.515 110.149 108.800 -0.276 0.000 2.418 1593 G HA2 -0.268 3.693 3.960 0.001 0.000 0.217 1593 G HA3 -0.268 3.693 3.960 0.001 0.000 0.217 1593 G C 1.274 175.914 174.900 -0.433 0.000 1.158 1593 G CA 0.774 45.430 45.100 -0.739 0.000 0.771 1593 G HN 0.241 nan 8.290 nan 0.000 0.545 1594 N N 0.853 119.450 118.700 -0.172 0.000 2.149 1594 N HA -0.087 4.654 4.740 0.001 0.000 0.188 1594 N C 2.260 177.731 175.510 -0.065 0.000 1.019 1594 N CA 0.724 53.732 53.050 -0.070 0.000 0.857 1594 N CB -0.337 38.144 38.487 -0.009 0.000 0.997 1594 N HN 0.375 nan 8.380 nan 0.000 0.426 1595 R N 0.465 120.921 120.500 -0.073 0.000 2.159 1595 R HA 0.008 4.349 4.340 0.001 0.000 0.237 1595 R C 1.717 178.006 176.300 -0.018 0.000 1.131 1595 R CA 0.726 56.801 56.100 -0.042 0.000 0.982 1595 R CB -0.152 30.122 30.300 -0.044 0.000 0.868 1595 R HN 0.265 nan 8.270 nan 0.000 0.453 1596 L N -0.698 120.496 121.223 -0.049 0.000 2.554 1596 L HA 0.132 4.472 4.340 0.001 0.000 0.225 1596 L C 2.377 179.301 176.870 0.090 0.000 1.104 1596 L CA 0.002 54.874 54.840 0.055 0.000 0.866 1596 L CB -0.141 41.881 42.059 -0.062 0.000 1.047 1596 L HN 0.068 nan 8.230 nan 0.000 0.468 1597 R N 0.929 121.423 120.500 -0.010 0.000 2.103 1597 R HA -0.219 4.122 4.340 0.001 0.000 0.242 1597 R C 1.975 178.292 176.300 0.028 0.000 1.142 1597 R CA 1.858 57.966 56.100 0.014 0.000 0.960 1597 R CB 0.126 30.433 30.300 0.011 0.000 0.858 1597 R HN 0.307 nan 8.270 nan 0.000 0.439 1598 E N 0.148 120.354 120.200 0.011 0.000 2.023 1598 E HA -0.242 4.109 4.350 0.001 0.000 0.196 1598 E C 1.951 178.516 176.600 -0.059 0.000 1.003 1598 E CA 1.469 57.860 56.400 -0.015 0.000 0.809 1598 E CB -0.260 29.429 29.700 -0.019 0.000 0.755 1598 E HN 0.354 nan 8.360 nan 0.000 0.449 1599 Q N -0.711 119.030 119.800 -0.098 0.000 2.020 1599 Q HA -0.143 4.198 4.340 0.001 0.000 0.202 1599 Q C 0.884 176.596 176.000 -0.480 0.000 0.982 1599 Q CA 1.431 57.030 55.803 -0.339 0.000 0.838 1599 Q CB 0.023 28.458 28.738 -0.506 0.000 0.899 1599 Q HN 0.407 nan 8.270 nan 0.000 0.423 1600 Y N -0.765 119.514 120.300 -0.035 0.000 2.571 1600 Y HA 0.291 4.842 4.550 0.002 0.000 0.275 1600 Y C 1.509 177.388 175.900 -0.035 0.000 1.179 1600 Y CA -0.150 57.928 58.100 -0.037 0.000 1.242 1600 Y CB -0.265 38.170 38.460 -0.041 0.000 1.126 1600 Y HN 0.189 nan 8.280 nan 0.000 0.524 1601 G N 1.517 110.350 108.800 0.055 0.000 2.940 1601 G HA2 -0.207 3.754 3.960 0.001 0.000 0.215 1601 G HA3 -0.207 3.754 3.960 0.001 0.000 0.215 1601 G C 0.518 175.440 174.900 0.037 0.000 1.322 1601 G CA 1.618 46.744 45.100 0.044 0.000 0.781 1601 G HN 0.512 nan 8.290 nan 0.000 0.728 1602 L N 0.000 121.228 121.223 0.008 0.000 2.949 1602 L HA 0.000 4.341 4.340 0.001 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 -0.060 0.000 0.961 1602 L HN 0.000 nan 8.230 nan 0.000 0.502