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_I 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 0.000 174.366 174.600 -0.391 0.000 1.055 1485 S CA 0.000 57.951 58.200 -0.415 0.000 1.107 1485 S CB 0.000 62.974 63.200 -0.377 0.000 0.593 1486 F N 0.579 120.551 119.950 0.036 0.000 2.294 1486 F HA 0.635 5.162 4.527 0.000 0.000 0.319 1486 F C 1.117 176.944 175.800 0.045 0.000 1.107 1486 F CA -1.321 56.723 58.000 0.073 0.000 1.094 1486 F CB 0.231 39.267 39.000 0.059 0.000 1.508 1486 F HN 0.128 nan 8.300 nan 0.000 0.506 1487 V N 1.007 121.105 119.914 0.307 0.000 2.694 1487 V HA 0.257 4.377 4.120 0.001 0.000 0.306 1487 V C 0.965 177.121 176.094 0.103 0.000 1.054 1487 V CA 1.346 63.744 62.300 0.163 0.000 1.161 1487 V CB -0.026 31.876 31.823 0.131 0.000 0.916 1487 V HN 1.026 nan 8.190 nan 0.000 0.490 1488 G N 3.538 112.372 108.800 0.056 0.000 2.217 1488 G HA2 -0.197 3.763 3.960 0.001 0.000 0.246 1488 G HA3 -0.197 3.763 3.960 0.001 0.000 0.246 1488 G C -0.190 174.721 174.900 0.018 0.000 0.990 1488 G CA -0.144 44.974 45.100 0.030 0.000 0.627 1488 G HN 0.543 nan 8.290 nan 0.000 0.522 1489 L N 1.180 122.416 121.223 0.021 0.000 2.410 1489 L HA 0.615 4.956 4.340 0.001 0.000 0.273 1489 L C 1.103 177.960 176.870 -0.022 0.000 1.152 1489 L CA -0.336 54.506 54.840 0.004 0.000 0.855 1489 L CB 0.780 42.841 42.059 0.003 0.000 1.129 1489 L HN 0.268 nan 8.230 nan 0.000 0.463 1490 R N 1.830 122.321 120.500 -0.015 0.000 2.590 1490 R HA 0.543 4.883 4.340 0.001 0.000 0.274 1490 R C -0.636 175.652 176.300 -0.019 0.000 1.061 1490 R CA 0.059 56.148 56.100 -0.017 0.000 1.081 1490 R CB 0.583 30.881 30.300 -0.004 0.000 0.984 1490 R HN 0.536 nan 8.270 nan 0.000 0.448 1491 V N -0.341 119.560 119.914 -0.021 0.000 3.181 1491 V HA 0.721 4.841 4.120 0.001 0.000 0.307 1491 V C -1.298 174.826 176.094 0.050 0.000 1.310 1491 V CA -0.949 61.348 62.300 -0.004 0.000 1.067 1491 V CB 2.413 34.215 31.823 -0.036 0.000 1.081 1491 V HN 0.302 nan 8.190 nan 0.000 0.453 1492 V N 0.985 120.958 119.914 0.097 0.000 2.482 1492 V HA 0.946 5.067 4.120 0.001 0.000 0.295 1492 V C 0.191 176.496 176.094 0.352 0.000 1.026 1492 V CA 0.344 62.766 62.300 0.204 0.000 0.856 1492 V CB 0.807 32.698 31.823 0.114 0.000 1.001 1492 V HN 1.595 nan 8.190 nan 0.000 0.424 1493 A N 4.750 127.856 122.820 0.477 0.000 2.498 1493 A HA 0.952 5.272 4.320 0.001 0.000 0.298 1493 A C -0.828 176.988 177.584 0.387 0.000 1.075 1493 A CA -0.974 51.355 52.037 0.486 0.000 0.714 1493 A CB 2.023 21.248 19.000 0.375 0.000 1.299 1493 A HN 0.916 nan 8.150 nan 0.000 0.407 1494 K N 0.878 121.190 120.400 -0.147 0.000 2.185 1494 K HA 0.490 4.810 4.320 0.001 0.000 0.269 1494 K C 0.005 176.551 176.600 -0.089 0.000 0.987 1494 K CA -0.435 55.604 56.287 -0.413 0.000 0.865 1494 K CB 0.893 32.740 32.500 -1.089 0.000 1.090 1494 K HN 0.886 nan 8.250 nan 0.000 0.450 1495 W N 1.862 123.167 121.300 0.009 0.000 3.132 1495 W HA 0.234 4.895 4.660 0.001 0.000 0.364 1495 W C -0.926 175.608 176.519 0.025 0.000 1.129 1495 W CA -0.721 56.656 57.345 0.054 0.000 1.815 1495 W CB -0.417 29.078 29.460 0.059 0.000 1.099 1495 W HN 0.535 nan 8.180 nan 0.000 0.605 1496 S N 0.804 116.341 115.700 -0.271 0.000 2.541 1496 S HA 0.450 4.920 4.470 0.001 0.000 0.280 1496 S C -0.050 174.439 174.600 -0.185 0.000 1.112 1496 S CA -0.547 57.547 58.200 -0.177 0.000 0.925 1496 S CB 1.750 64.687 63.200 -0.439 0.000 1.067 1496 S HN 0.182 nan 8.310 nan 0.000 0.479 1497 S N 1.996 117.646 115.700 -0.083 0.000 2.558 1497 S HA 0.128 4.598 4.470 0.001 0.000 0.293 1497 S C 0.603 175.122 174.600 -0.136 0.000 1.292 1497 S CA 0.232 58.380 58.200 -0.087 0.000 1.063 1497 S CB -0.754 62.422 63.200 -0.041 0.000 0.831 1497 S HN 2.164 nan 8.310 nan 0.000 0.499 1498 N N -0.224 118.384 118.700 -0.152 0.000 2.716 1498 N HA -0.123 4.617 4.740 0.001 0.000 0.250 1498 N C -0.083 175.283 175.510 -0.239 0.000 1.033 1498 N CA 1.165 54.109 53.050 -0.176 0.000 0.727 1498 N CB -1.741 36.674 38.487 -0.121 0.000 0.950 1498 N HN 1.057 nan 8.380 nan 0.000 0.541 1499 G N -2.382 106.224 108.800 -0.324 0.000 2.667 1499 G HA2 0.619 4.579 3.960 0.001 0.000 0.310 1499 G HA3 0.619 4.579 3.960 0.001 0.000 0.310 1499 G C -0.719 173.942 174.900 -0.398 0.000 1.259 1499 G CA -0.925 43.963 45.100 -0.353 0.000 1.019 1499 G HN 0.177 nan 8.290 nan 0.000 0.496 1500 Y N -1.224 118.815 120.300 -0.435 0.000 2.289 1500 Y HA 0.502 5.053 4.550 0.001 0.000 0.332 1500 Y C 0.084 175.564 175.900 -0.699 0.000 1.324 1500 Y CA -0.069 57.723 58.100 -0.513 0.000 1.478 1500 Y CB 0.769 38.824 38.460 -0.676 0.000 1.378 1500 Y HN 0.246 nan 8.280 nan 0.000 0.558 1501 F N 0.725 120.480 119.950 -0.325 0.000 2.410 1501 F HA 0.352 4.879 4.527 0.000 0.000 0.349 1501 F C -0.812 174.829 175.800 -0.265 0.000 1.117 1501 F CA -0.815 57.081 58.000 -0.174 0.000 1.104 1501 F CB 0.131 39.094 39.000 -0.061 0.000 1.122 1501 F HN 0.229 nan 8.300 nan 0.000 0.483 1502 Y N 0.417 120.952 120.300 0.392 0.000 2.509 1502 Y HA 0.356 4.907 4.550 0.002 0.000 0.341 1502 Y C 0.407 176.577 175.900 0.450 0.000 1.038 1502 Y CA -1.194 57.141 58.100 0.392 0.000 1.089 1502 Y CB 1.741 40.447 38.460 0.410 0.000 1.241 1502 Y HN 0.475 nan 8.280 nan 0.000 0.468 1503 S N 0.995 116.978 115.700 0.472 0.000 2.546 1503 S HA 0.530 5.001 4.470 0.001 0.000 0.290 1503 S C 0.141 174.907 174.600 0.277 0.000 1.290 1503 S CA 0.490 58.870 58.200 0.299 0.000 1.069 1503 S CB -0.390 62.946 63.200 0.228 0.000 0.846 1503 S HN 0.972 nan 8.310 nan 0.000 0.495 1504 G N 2.994 111.834 108.800 0.067 0.000 2.682 1504 G HA2 0.572 4.532 3.960 0.001 0.000 0.303 1504 G HA3 0.572 4.532 3.960 0.001 0.000 0.303 1504 G C -1.796 173.015 174.900 -0.148 0.000 1.341 1504 G CA -0.813 44.185 45.100 -0.170 0.000 0.784 1504 G HN 0.754 nan 8.290 nan 0.000 0.497 1505 K N 0.055 120.326 120.400 -0.214 0.000 2.482 1505 K HA 0.538 4.858 4.320 0.001 0.000 0.251 1505 K C -0.461 176.056 176.600 -0.137 0.000 0.936 1505 K CA -0.737 55.475 56.287 -0.125 0.000 0.791 1505 K CB 1.447 33.901 32.500 -0.076 0.000 1.213 1505 K HN 0.287 nan 8.250 nan 0.000 0.428 1506 I N 4.293 124.809 120.570 -0.090 0.000 2.581 1506 I HA -0.028 4.142 4.170 0.001 0.000 0.285 1506 I C 1.081 177.196 176.117 -0.004 0.000 1.129 1506 I CA 0.532 61.802 61.300 -0.051 0.000 1.397 1506 I CB 0.846 38.821 38.000 -0.042 0.000 1.399 1506 I HN 0.873 nan 8.210 nan 0.000 0.537 1507 T N 6.593 121.148 114.554 0.001 0.000 3.031 1507 T HA 0.110 4.460 4.350 0.001 0.000 0.254 1507 T C 0.816 175.543 174.700 0.045 0.000 1.060 1507 T CA 0.640 62.745 62.100 0.009 0.000 1.135 1507 T CB 0.327 69.181 68.868 -0.022 0.000 0.896 1507 T HN 0.612 nan 8.240 nan 0.000 0.472 1508 R N 0.466 121.016 120.500 0.083 0.000 2.687 1508 R HA 0.179 4.519 4.340 0.001 0.000 0.265 1508 R C -2.354 174.021 176.300 0.124 0.000 1.048 1508 R CA -0.575 55.578 56.100 0.090 0.000 0.884 1508 R CB 1.194 31.518 30.300 0.040 0.000 1.258 1508 R HN 0.008 nan 8.270 nan 0.000 0.469 1509 D N 3.096 123.545 120.400 0.082 0.000 2.380 1509 D HA 0.152 4.793 4.640 0.001 0.000 0.230 1509 D C 0.600 176.827 176.300 -0.121 0.000 1.154 1509 D CA -0.060 53.901 54.000 -0.065 0.000 0.859 1509 D CB 1.659 42.450 40.800 -0.014 0.000 1.045 1509 D HN 0.313 nan 8.370 nan 0.000 0.495 1510 V N 3.089 122.900 119.914 -0.171 0.000 3.461 1510 V HA 0.177 4.297 4.120 0.001 0.000 0.267 1510 V C 1.347 177.363 176.094 -0.131 0.000 1.186 1510 V CA 0.755 62.989 62.300 -0.110 0.000 1.154 1510 V CB -1.101 30.680 31.823 -0.070 0.000 0.802 1510 V HN 0.880 nan 8.190 nan 0.000 0.474 1511 G N -0.093 108.578 108.800 -0.214 0.000 2.785 1511 G HA2 0.253 4.213 3.960 0.001 0.000 0.685 1511 G HA3 0.253 4.213 3.960 0.001 0.000 0.685 1511 G C 0.315 175.132 174.900 -0.138 0.000 1.480 1511 G CA -0.573 44.428 45.100 -0.164 0.000 0.915 1511 G HN 1.768 nan 8.290 nan 0.000 0.576 1512 A N -0.628 122.131 122.820 -0.101 0.000 3.009 1512 A HA 0.425 4.745 4.320 0.001 0.000 0.264 1512 A C 2.335 179.883 177.584 -0.060 0.000 1.408 1512 A CA 1.280 53.281 52.037 -0.060 0.000 0.789 1512 A CB -1.582 17.394 19.000 -0.040 0.000 1.040 1512 A HN 3.390 nan 8.150 nan 0.000 0.576 1513 G N -1.842 106.900 108.800 -0.095 0.000 2.166 1513 G HA2 -0.306 3.654 3.960 0.001 0.000 0.260 1513 G HA3 -0.306 3.654 3.960 0.001 0.000 0.260 1513 G C 0.089 174.975 174.900 -0.024 0.000 0.986 1513 G CA 1.419 46.497 45.100 -0.037 0.000 0.683 1513 G HN 1.184 nan 8.290 nan 0.000 0.527 1514 K N -0.805 119.498 120.400 -0.163 0.000 2.203 1514 K HA 0.695 5.015 4.320 0.001 0.000 0.251 1514 K C -1.008 175.419 176.600 -0.288 0.000 0.944 1514 K CA -0.768 55.479 56.287 -0.066 0.000 0.829 1514 K CB 1.386 33.875 32.500 -0.019 0.000 1.125 1514 K HN 0.140 nan 8.250 nan 0.000 0.430 1515 Y N 0.398 120.715 120.300 0.029 0.000 2.512 1515 Y HA 0.300 4.850 4.550 0.000 0.000 0.348 1515 Y C -0.205 175.702 175.900 0.012 0.000 0.990 1515 Y CA -1.005 57.105 58.100 0.017 0.000 1.033 1515 Y CB 1.694 40.160 38.460 0.010 0.000 1.259 1515 Y HN 0.352 nan 8.280 nan 0.000 0.461 1516 K N 3.298 123.781 120.400 0.137 0.000 2.234 1516 K HA 0.615 4.936 4.320 0.001 0.000 0.282 1516 K C -1.437 175.179 176.600 0.028 0.000 1.039 1516 K CA -0.192 56.130 56.287 0.057 0.000 0.928 1516 K CB 0.472 32.981 32.500 0.015 0.000 1.039 1516 K HN 0.691 nan 8.250 nan 0.000 0.470 1517 L N 4.373 125.577 121.223 -0.032 0.000 2.333 1517 L HA 0.514 4.854 4.340 0.001 0.000 0.269 1517 L C -0.929 175.801 176.870 -0.233 0.000 1.010 1517 L CA -1.461 53.269 54.840 -0.183 0.000 0.818 1517 L CB 1.596 43.435 42.059 -0.367 0.000 1.306 1517 L HN 0.558 nan 8.230 nan 0.000 0.430 1518 L N 2.001 123.052 121.223 -0.288 0.000 2.353 1518 L HA 0.503 4.843 4.340 0.001 0.000 0.270 1518 L C -0.914 175.830 176.870 -0.211 0.000 1.003 1518 L CA 0.042 54.779 54.840 -0.171 0.000 0.862 1518 L CB 0.614 42.618 42.059 -0.090 0.000 1.221 1518 L HN 0.173 nan 8.230 nan 0.000 0.430 1519 F N 2.650 122.600 119.950 0.001 0.000 2.459 1519 F HA 0.189 4.715 4.527 -0.001 0.000 0.346 1519 F C 1.538 177.372 175.800 0.057 0.000 1.128 1519 F CA 0.030 58.076 58.000 0.076 0.000 1.268 1519 F CB 0.443 39.521 39.000 0.130 0.000 1.161 1519 F HN 0.532 nan 8.300 nan 0.000 0.583 1520 D N 0.660 121.197 120.400 0.228 0.000 2.203 1520 D HA -0.212 4.429 4.640 0.001 0.000 0.199 1520 D C 1.564 177.938 176.300 0.123 0.000 0.997 1520 D CA 1.685 55.770 54.000 0.142 0.000 0.863 1520 D CB -0.379 40.506 40.800 0.141 0.000 0.928 1520 D HN 0.575 nan 8.370 nan 0.000 0.458 1521 D N -1.206 119.284 120.400 0.149 0.000 2.324 1521 D HA 0.089 4.729 4.640 0.001 0.000 0.235 1521 D C 1.532 177.878 176.300 0.078 0.000 1.095 1521 D CA 0.795 54.844 54.000 0.083 0.000 0.871 1521 D CB -0.053 40.768 40.800 0.034 0.000 0.906 1521 D HN 0.272 nan 8.370 nan 0.000 0.522 1522 G N -0.102 108.760 108.800 0.103 0.000 2.299 1522 G HA2 -0.336 3.624 3.960 0.001 0.000 0.237 1522 G HA3 -0.336 3.624 3.960 0.001 0.000 0.237 1522 G C 0.052 175.017 174.900 0.108 0.000 1.027 1522 G CA 0.115 45.262 45.100 0.080 0.000 0.619 1522 G HN 0.446 nan 8.290 nan 0.000 0.513 1523 Y N 2.421 122.702 120.300 -0.032 0.000 2.578 1523 Y HA 0.516 5.066 4.550 -0.001 0.000 0.339 1523 Y C 0.390 176.306 175.900 0.026 0.000 1.231 1523 Y CA 0.302 58.334 58.100 -0.113 0.000 1.461 1523 Y CB 0.622 38.857 38.460 -0.375 0.000 1.323 1523 Y HN 0.412 nan 8.280 nan 0.000 0.590 1524 E N 4.148 123.885 120.200 -0.773 0.000 2.308 1524 E HA 0.649 4.999 4.350 0.001 0.000 0.275 1524 E C -1.656 174.488 176.600 -0.760 0.000 0.890 1524 E CA -0.664 55.413 56.400 -0.538 0.000 0.754 1524 E CB 1.040 30.599 29.700 -0.236 0.000 1.207 1524 E HN 0.903 nan 8.360 nan 0.000 0.426 1525 C N 0.903 119.960 119.300 -0.405 0.000 3.216 1525 C HA 0.531 4.991 4.460 0.001 0.000 0.346 1525 C C -1.426 173.552 174.990 -0.020 0.000 1.384 1525 C CA -1.050 57.825 59.018 -0.238 0.000 1.208 1525 C CB 0.643 28.210 27.740 -0.288 0.000 1.483 1525 C HN 0.670 nan 8.230 nan 0.000 0.453 1526 D N 0.749 121.168 120.400 0.032 0.000 2.255 1526 D HA 0.647 5.287 4.640 0.001 0.000 0.249 1526 D C -0.423 175.971 176.300 0.156 0.000 1.078 1526 D CA 0.085 54.136 54.000 0.085 0.000 0.896 1526 D CB 1.804 42.638 40.800 0.057 0.000 1.194 1526 D HN 0.626 nan 8.370 nan 0.000 0.429 1527 V N 2.430 122.461 119.914 0.194 0.000 2.709 1527 V HA 0.144 4.264 4.120 0.001 0.000 0.308 1527 V C -0.120 176.104 176.094 0.217 0.000 1.062 1527 V CA -1.026 61.412 62.300 0.230 0.000 0.901 1527 V CB 2.509 34.511 31.823 0.299 0.000 1.003 1527 V HN 0.399 nan 8.190 nan 0.000 0.425 1528 L N 3.529 124.857 121.223 0.175 0.000 2.499 1528 L HA 0.217 4.557 4.340 0.001 0.000 0.273 1528 L C 1.671 178.658 176.870 0.195 0.000 1.195 1528 L CA 1.308 56.245 54.840 0.160 0.000 0.882 1528 L CB 0.862 42.988 42.059 0.112 0.000 1.133 1528 L HN 0.931 nan 8.230 nan 0.000 0.483 1529 G N 5.261 114.214 108.800 0.255 0.000 2.503 1529 G HA2 -0.322 3.638 3.960 0.001 0.000 0.221 1529 G HA3 -0.322 3.638 3.960 0.001 0.000 0.221 1529 G C 1.330 176.312 174.900 0.138 0.000 1.131 1529 G CA 1.083 46.325 45.100 0.237 0.000 0.756 1529 G HN 0.862 nan 8.290 nan 0.000 0.572 1530 K N -0.269 120.209 120.400 0.129 0.000 2.442 1530 K HA -0.016 4.305 4.320 0.001 0.000 0.198 1530 K C 0.535 177.221 176.600 0.143 0.000 1.044 1530 K CA 1.376 57.730 56.287 0.112 0.000 0.948 1530 K CB 0.154 32.708 32.500 0.090 0.000 0.762 1530 K HN 0.079 nan 8.250 nan 0.000 0.472 1531 D N 0.935 121.426 120.400 0.150 0.000 2.463 1531 D HA 0.251 4.891 4.640 0.001 0.000 0.224 1531 D C -0.541 175.909 176.300 0.248 0.000 1.174 1531 D CA -0.028 54.075 54.000 0.172 0.000 0.829 1531 D CB 0.326 41.157 40.800 0.052 0.000 0.993 1531 D HN 0.236 nan 8.370 nan 0.000 0.497 1532 I N 1.555 122.254 120.570 0.217 0.000 2.411 1532 I HA 0.222 4.392 4.170 0.001 0.000 0.284 1532 I C -0.283 175.921 176.117 0.146 0.000 1.012 1532 I CA -0.592 60.812 61.300 0.174 0.000 1.119 1532 I CB 1.939 39.954 38.000 0.024 0.000 1.261 1532 I HN -0.360 nan 8.210 nan 0.000 0.448 1533 L N 6.831 128.157 121.223 0.171 0.000 2.278 1533 L HA 0.338 4.678 4.340 0.001 0.000 0.287 1533 L C 0.229 177.130 176.870 0.052 0.000 1.072 1533 L CA -0.326 54.561 54.840 0.079 0.000 0.819 1533 L CB 1.162 43.193 42.059 -0.046 0.000 1.176 1533 L HN 0.535 nan 8.230 nan 0.000 0.435 1534 L N 5.909 127.184 121.223 0.087 0.000 2.423 1534 L HA 0.233 4.574 4.340 0.001 0.000 0.249 1534 L C -0.509 176.432 176.870 0.119 0.000 1.276 1534 L CA -0.289 54.589 54.840 0.065 0.000 1.199 1534 L CB -0.368 41.713 42.059 0.036 0.000 1.407 1534 L HN 0.799 nan 8.230 nan 0.000 0.410 1535 C N -0.167 119.126 119.300 -0.011 0.000 2.608 1535 C HA 0.736 5.197 4.460 0.001 0.000 0.325 1535 C C -0.844 174.103 174.990 -0.071 0.000 1.147 1535 C CA -0.968 57.992 59.018 -0.097 0.000 1.359 1535 C CB 1.430 28.826 27.740 -0.573 0.000 1.912 1535 C HN 0.634 nan 8.230 nan 0.000 0.466 1536 D N 3.823 124.199 120.400 -0.039 0.000 2.616 1536 D HA 0.660 5.301 4.640 0.001 0.000 0.238 1536 D C -2.109 174.145 176.300 -0.077 0.000 1.354 1536 D CA -0.193 53.786 54.000 -0.035 0.000 0.970 1536 D CB 1.976 42.765 40.800 -0.018 0.000 1.369 1536 D HN 0.711 nan 8.370 nan 0.000 0.585 1537 P HA 0.514 nan 4.420 nan 0.000 0.301 1537 P C 0.183 177.479 177.300 -0.007 0.000 1.309 1537 P CA -0.707 62.340 63.100 -0.088 0.000 0.782 1537 P CB 1.046 32.535 31.700 -0.352 0.000 1.282 1538 I N 0.858 121.546 120.570 0.195 0.000 2.752 1538 I HA 0.004 4.174 4.170 0.001 0.000 0.289 1538 I C -1.894 174.352 176.117 0.215 0.000 1.197 1538 I CA -1.357 59.996 61.300 0.089 0.000 1.432 1538 I CB -0.366 37.653 38.000 0.032 0.000 1.359 1538 I HN 0.181 nan 8.210 nan 0.000 0.571 1539 P HA -0.020 nan 4.420 nan 0.000 0.265 1539 P C 0.928 178.338 177.300 0.184 0.000 1.187 1539 P CA 0.011 63.194 63.100 0.138 0.000 0.766 1539 P CB 0.554 32.285 31.700 0.050 0.000 0.820 1540 L N 1.717 123.055 121.223 0.193 0.000 2.030 1540 L HA -0.246 4.095 4.340 0.001 0.000 0.222 1540 L C 1.139 178.013 176.870 0.007 0.000 1.082 1540 L CA 1.792 56.652 54.840 0.033 0.000 0.785 1540 L CB -0.439 41.624 42.059 0.007 0.000 0.895 1540 L HN 0.478 nan 8.230 nan 0.000 0.439 1541 D N -0.587 119.825 120.400 0.021 0.000 2.561 1541 D HA 0.084 4.724 4.640 0.001 0.000 0.232 1541 D C 0.138 176.432 176.300 -0.011 0.000 1.198 1541 D CA 0.123 54.121 54.000 -0.002 0.000 0.826 1541 D CB 0.234 41.034 40.800 0.000 0.000 0.992 1541 D HN 0.243 nan 8.370 nan 0.000 0.490 1542 T N 0.846 115.392 114.554 -0.014 0.000 2.907 1542 T HA 0.058 4.408 4.350 0.001 0.000 0.298 1542 T C 0.431 175.091 174.700 -0.065 0.000 1.017 1542 T CA -0.186 61.888 62.100 -0.044 0.000 1.118 1542 T CB 2.045 70.873 68.868 -0.068 0.000 0.948 1542 T HN 0.083 nan 8.240 nan 0.000 0.531 1543 E N 2.042 122.201 120.200 -0.069 0.000 2.259 1543 E HA 0.469 4.819 4.350 0.001 0.000 0.281 1543 E C -0.382 176.160 176.600 -0.097 0.000 1.027 1543 E CA -0.693 55.664 56.400 -0.073 0.000 0.838 1543 E CB 0.661 30.329 29.700 -0.053 0.000 1.066 1543 E HN 0.509 nan 8.360 nan 0.000 0.401 1544 V N 0.698 120.542 119.914 -0.116 0.000 3.156 1544 V HA 0.626 4.746 4.120 0.001 0.000 0.310 1544 V C -0.576 175.444 176.094 -0.123 0.000 1.234 1544 V CA -0.831 61.385 62.300 -0.140 0.000 1.065 1544 V CB 1.938 33.624 31.823 -0.229 0.000 1.088 1544 V HN 0.591 nan 8.190 nan 0.000 0.451 1545 T N 1.927 116.405 114.554 -0.126 0.000 2.770 1545 T HA 0.785 5.135 4.350 0.001 0.000 0.283 1545 T C -0.159 174.399 174.700 -0.236 0.000 0.988 1545 T CA 0.281 62.312 62.100 -0.115 0.000 0.957 1545 T CB 1.037 69.891 68.868 -0.022 0.000 0.930 1545 T HN 1.332 nan 8.240 nan 0.000 0.443 1546 A N 4.758 127.385 122.820 -0.321 0.000 2.253 1546 A HA 0.667 4.988 4.320 0.001 0.000 0.316 1546 A C 0.079 177.500 177.584 -0.272 0.000 1.327 1546 A CA -0.642 51.065 52.037 -0.549 0.000 0.917 1546 A CB 0.029 18.273 19.000 -1.260 0.000 1.162 1546 A HN 0.871 nan 8.150 nan 0.000 0.535 1547 L N 2.588 123.735 121.223 -0.127 0.000 2.417 1547 L HA 0.509 4.849 4.340 0.001 0.000 0.268 1547 L C 0.722 177.663 176.870 0.118 0.000 1.158 1547 L CA 0.083 54.889 54.840 -0.056 0.000 0.819 1547 L CB 1.125 43.138 42.059 -0.077 0.000 1.112 1547 L HN 0.887 nan 8.230 nan 0.000 0.458 1548 S N -0.029 115.667 115.700 -0.006 0.000 2.588 1548 S HA 0.254 4.725 4.470 0.001 0.000 0.269 1548 S C -0.948 173.580 174.600 -0.120 0.000 1.157 1548 S CA -1.141 57.065 58.200 0.010 0.000 0.824 1548 S CB 1.470 64.719 63.200 0.080 0.000 1.126 1548 S HN 0.613 nan 8.310 nan 0.000 0.464 1549 E N 0.877 121.023 120.200 -0.090 0.000 2.652 1549 E HA 0.018 4.368 4.350 0.001 0.000 0.255 1549 E C -0.500 176.008 176.600 -0.153 0.000 0.952 1549 E CA 0.800 57.131 56.400 -0.116 0.000 0.947 1549 E CB -0.223 29.444 29.700 -0.055 0.000 0.912 1549 E HN 0.540 nan 8.360 nan 0.000 0.489 1550 D N 3.163 123.413 120.400 -0.249 0.000 2.870 1550 D HA -0.171 4.469 4.640 0.001 0.000 0.228 1550 D C -0.969 175.164 176.300 -0.278 0.000 1.147 1550 D CA 1.009 54.884 54.000 -0.208 0.000 0.757 1550 D CB -0.474 40.324 40.800 -0.002 0.000 1.091 1550 D HN 0.502 nan 8.370 nan 0.000 0.429 1551 E N -0.302 119.565 120.200 -0.555 0.000 2.279 1551 E HA 0.217 4.568 4.350 0.001 0.000 0.252 1551 E C 0.060 176.339 176.600 -0.535 0.000 0.894 1551 E CA -0.467 55.739 56.400 -0.322 0.000 0.785 1551 E CB 0.844 30.462 29.700 -0.136 0.000 1.237 1551 E HN 0.195 nan 8.360 nan 0.000 0.418 1552 Y N 0.332 120.499 120.300 -0.220 0.000 2.481 1552 Y HA 0.235 4.785 4.550 -0.000 0.000 0.247 1552 Y C 0.998 176.442 175.900 -0.760 0.000 1.151 1552 Y CA -0.053 57.712 58.100 -0.558 0.000 1.238 1552 Y CB 0.444 38.423 38.460 -0.802 0.000 1.179 1552 Y HN 0.345 nan 8.280 nan 0.000 0.524 1553 F N -1.267 118.764 119.950 0.136 0.000 2.871 1553 F HA 0.184 4.712 4.527 0.002 0.000 0.344 1553 F C 0.805 176.634 175.800 0.048 0.000 1.078 1553 F CA -0.952 57.116 58.000 0.114 0.000 1.149 1553 F CB -0.068 39.011 39.000 0.132 0.000 1.087 1553 F HN -0.248 nan 8.300 nan 0.000 0.557 1554 S N 1.805 117.589 115.700 0.139 0.000 2.555 1554 S HA 0.518 4.988 4.470 0.001 0.000 0.293 1554 S C 0.238 174.843 174.600 0.010 0.000 1.248 1554 S CA -0.315 57.927 58.200 0.071 0.000 1.096 1554 S CB 0.615 63.839 63.200 0.040 0.000 0.881 1554 S HN 0.268 nan 8.310 nan 0.000 0.498 1555 A N 3.489 126.320 122.820 0.019 0.000 2.252 1555 A HA 0.974 5.294 4.320 0.001 0.000 0.305 1555 A C 0.703 178.254 177.584 -0.055 0.000 1.097 1555 A CA -0.226 51.799 52.037 -0.021 0.000 0.849 1555 A CB 0.832 19.835 19.000 0.006 0.000 1.142 1555 A HN 1.717 nan 8.150 nan 0.000 0.499 1556 G N -2.053 106.698 108.800 -0.080 0.000 2.441 1556 G HA2 0.532 4.492 3.960 0.001 0.000 0.294 1556 G HA3 0.532 4.492 3.960 0.001 0.000 0.294 1556 G C -1.874 172.972 174.900 -0.090 0.000 1.393 1556 G CA -0.208 44.841 45.100 -0.085 0.000 0.796 1556 G HN 1.151 nan 8.290 nan 0.000 0.494 1557 V N 0.310 120.177 119.914 -0.079 0.000 2.540 1557 V HA 0.500 4.620 4.120 0.001 0.000 0.302 1557 V C 0.439 176.489 176.094 -0.072 0.000 1.035 1557 V CA -0.784 61.473 62.300 -0.071 0.000 0.873 1557 V CB 1.595 33.386 31.823 -0.052 0.000 0.992 1557 V HN 0.700 nan 8.190 nan 0.000 0.428 1558 V N 4.833 124.710 119.914 -0.061 0.000 2.599 1558 V HA 0.126 4.246 4.120 0.001 0.000 0.300 1558 V C 0.854 176.912 176.094 -0.060 0.000 1.034 1558 V CA 0.325 62.610 62.300 -0.026 0.000 1.115 1558 V CB 0.808 32.660 31.823 0.048 0.000 0.934 1558 V HN 0.914 nan 8.190 nan 0.000 0.485 1559 K N 2.194 122.540 120.400 -0.090 0.000 2.481 1559 K HA 0.418 4.739 4.320 0.001 0.000 0.210 1559 K C 0.264 176.770 176.600 -0.156 0.000 1.161 1559 K CA 0.602 56.820 56.287 -0.116 0.000 1.023 1559 K CB 1.300 33.733 32.500 -0.111 0.000 0.971 1559 K HN 0.913 nan 8.250 nan 0.000 0.577 1560 G N -0.643 108.041 108.800 -0.193 0.000 2.601 1560 G HA2 0.400 4.360 3.960 0.001 0.000 0.291 1560 G HA3 0.400 4.360 3.960 0.001 0.000 0.291 1560 G C -1.963 172.847 174.900 -0.151 0.000 1.456 1560 G CA -0.645 44.347 45.100 -0.180 0.000 0.804 1560 G HN 0.062 nan 8.290 nan 0.000 0.499 1561 H N 0.891 120.056 119.070 0.159 0.000 2.689 1561 H HA 0.584 5.141 4.556 0.000 0.000 0.346 1561 H C -0.391 175.033 175.328 0.160 0.000 1.037 1561 H CA -0.550 55.555 56.048 0.095 0.000 1.234 1561 H CB 2.175 31.933 29.762 -0.005 0.000 1.572 1561 H HN 0.292 nan 8.280 nan 0.000 0.524 1562 R N 1.886 122.568 120.500 0.303 0.000 2.628 1562 R HA 0.297 4.638 4.340 0.001 0.000 0.288 1562 R C -0.493 175.853 176.300 0.077 0.000 0.980 1562 R CA -0.793 55.379 56.100 0.120 0.000 0.891 1562 R CB 2.924 33.166 30.300 -0.096 0.000 1.188 1562 R HN 0.524 nan 8.270 nan 0.000 0.450 1563 K N 2.218 122.632 120.400 0.024 0.000 2.404 1563 K HA 0.167 4.487 4.320 0.001 0.000 0.257 1563 K C -0.765 175.834 176.600 -0.002 0.000 1.026 1563 K CA -0.308 56.007 56.287 0.046 0.000 0.951 1563 K CB 0.844 33.356 32.500 0.020 0.000 1.203 1563 K HN 0.266 nan 8.250 nan 0.000 0.446 1564 E N 2.472 122.686 120.200 0.024 0.000 2.035 1564 E HA 0.037 4.388 4.350 0.001 0.000 0.271 1564 E C -0.539 176.080 176.600 0.033 0.000 0.953 1564 E CA -0.049 56.306 56.400 -0.075 0.000 0.777 1564 E CB 1.248 30.743 29.700 -0.342 0.000 1.104 1564 E HN 0.799 nan 8.360 nan 0.000 0.408 1565 S N 1.752 117.451 115.700 -0.002 0.000 3.524 1565 S HA -0.234 4.236 4.470 0.001 0.000 0.377 1565 S C 0.963 175.581 174.600 0.030 0.000 0.949 1565 S CA 0.907 59.113 58.200 0.010 0.000 1.264 1565 S CB -2.155 61.046 63.200 0.001 0.000 0.918 1565 S HN 1.144 nan 8.310 nan 0.000 0.517 1566 G N -0.507 108.310 108.800 0.028 0.000 2.157 1566 G HA2 -0.222 3.738 3.960 0.001 0.000 0.248 1566 G HA3 -0.222 3.738 3.960 0.001 0.000 0.248 1566 G C -0.322 174.596 174.900 0.030 0.000 0.979 1566 G CA 0.334 45.447 45.100 0.022 0.000 0.650 1566 G HN 0.965 nan 8.290 nan 0.000 0.529 1567 E N -0.215 120.028 120.200 0.072 0.000 2.248 1567 E HA 0.558 4.908 4.350 0.001 0.000 0.267 1567 E C -0.458 176.194 176.600 0.086 0.000 0.877 1567 E CA -0.941 55.489 56.400 0.049 0.000 0.759 1567 E CB 2.412 32.143 29.700 0.053 0.000 1.182 1567 E HN 0.134 nan 8.360 nan 0.000 0.418 1568 L N 3.585 124.775 121.223 -0.054 0.000 2.326 1568 L HA 0.392 4.733 4.340 0.001 0.000 0.278 1568 L C -1.416 175.365 176.870 -0.149 0.000 1.092 1568 L CA -0.297 54.512 54.840 -0.052 0.000 0.810 1568 L CB 0.242 42.214 42.059 -0.145 0.000 1.153 1568 L HN 0.619 nan 8.230 nan 0.000 0.439 1569 Y N 3.113 123.398 120.300 -0.025 0.000 2.462 1569 Y HA 0.414 4.964 4.550 -0.000 0.000 0.346 1569 Y C -0.809 175.252 175.900 0.268 0.000 0.976 1569 Y CA -0.619 57.579 58.100 0.164 0.000 1.044 1569 Y CB 1.760 40.281 38.460 0.102 0.000 1.230 1569 Y HN 0.356 nan 8.280 nan 0.000 0.455 1570 Y N 0.300 120.939 120.300 0.566 0.000 2.360 1570 Y HA 0.440 4.989 4.550 -0.000 0.000 0.337 1570 Y C 0.267 176.389 175.900 0.370 0.000 1.039 1570 Y CA -0.679 57.681 58.100 0.433 0.000 1.109 1570 Y CB 2.144 40.757 38.460 0.255 0.000 1.201 1570 Y HN 0.467 nan 8.280 nan 0.000 0.458 1571 S N 4.637 120.437 115.700 0.167 0.000 2.404 1571 S HA 0.493 4.963 4.470 0.001 0.000 0.309 1571 S C -0.810 173.713 174.600 -0.128 0.000 1.076 1571 S CA -0.636 57.320 58.200 -0.406 0.000 1.095 1571 S CB -0.500 62.206 63.200 -0.824 0.000 0.972 1571 S HN 0.411 nan 8.310 nan 0.000 0.484 1572 I N 4.248 124.801 120.570 -0.028 0.000 2.359 1572 I HA 0.401 4.572 4.170 0.001 0.000 0.294 1572 I C 0.476 176.557 176.117 -0.060 0.000 0.987 1572 I CA -0.534 60.740 61.300 -0.043 0.000 1.225 1572 I CB 1.402 39.334 38.000 -0.113 0.000 1.366 1572 I HN 0.690 nan 8.210 nan 0.000 0.466 1573 E N 6.512 126.666 120.200 -0.075 0.000 2.156 1573 E HA 0.389 4.739 4.350 0.001 0.000 0.279 1573 E C -0.941 175.632 176.600 -0.045 0.000 0.965 1573 E CA -0.655 55.707 56.400 -0.063 0.000 0.789 1573 E CB 1.447 31.106 29.700 -0.068 0.000 1.098 1573 E HN 0.531 nan 8.360 nan 0.000 0.397 1574 K N 4.125 124.509 120.400 -0.026 0.000 2.565 1574 K HA 0.136 4.456 4.320 0.001 0.000 0.249 1574 K C -1.109 175.486 176.600 -0.008 0.000 0.958 1574 K CA -0.357 55.921 56.287 -0.016 0.000 0.806 1574 K CB 0.927 33.425 32.500 -0.004 0.000 1.194 1574 K HN 0.654 nan 8.250 nan 0.000 0.434 1575 E N 2.500 122.694 120.200 -0.010 0.000 2.320 1575 E HA -0.244 4.106 4.350 0.001 0.000 0.234 1575 E C 0.421 177.016 176.600 -0.009 0.000 1.183 1575 E CA 0.661 57.057 56.400 -0.006 0.000 0.713 1575 E CB -1.573 28.127 29.700 0.001 0.000 1.226 1575 E HN 1.165 nan 8.360 nan 0.000 0.382 1576 G N -0.160 108.630 108.800 -0.016 0.000 2.168 1576 G HA2 -0.376 3.584 3.960 0.001 0.000 0.263 1576 G HA3 -0.376 3.584 3.960 0.001 0.000 0.263 1576 G C 0.110 174.997 174.900 -0.022 0.000 0.977 1576 G CA 1.022 46.111 45.100 -0.018 0.000 0.659 1576 G HN 0.386 nan 8.290 nan 0.000 0.533 1577 Q N -1.057 118.729 119.800 -0.023 0.000 2.423 1577 Q HA 0.699 5.039 4.340 0.001 0.000 0.278 1577 Q C -0.132 175.842 176.000 -0.044 0.000 1.097 1577 Q CA -0.940 54.845 55.803 -0.029 0.000 0.809 1577 Q CB 1.814 30.543 28.738 -0.015 0.000 1.391 1577 Q HN 0.372 nan 8.270 nan 0.000 0.428 1578 R N 1.016 121.471 120.500 -0.075 0.000 2.637 1578 R HA 0.610 4.951 4.340 0.001 0.000 0.291 1578 R C -0.834 175.377 176.300 -0.148 0.000 0.963 1578 R CA -0.773 55.250 56.100 -0.129 0.000 0.901 1578 R CB 1.906 32.073 30.300 -0.222 0.000 1.160 1578 R HN 0.360 nan 8.270 nan 0.000 0.457 1579 K N 1.151 121.481 120.400 -0.117 0.000 2.480 1579 K HA 0.369 4.690 4.320 0.001 0.000 0.258 1579 K C -1.262 175.261 176.600 -0.127 0.000 0.990 1579 K CA -0.784 55.443 56.287 -0.101 0.000 0.857 1579 K CB 1.925 34.435 32.500 0.015 0.000 1.384 1579 K HN 0.351 nan 8.250 nan 0.000 0.446 1580 W N 0.930 122.227 121.300 -0.004 0.000 2.438 1580 W HA 0.406 5.066 4.660 0.001 0.000 0.324 1580 W C -0.557 175.915 176.519 -0.077 0.000 1.119 1580 W CA -0.230 57.170 57.345 0.092 0.000 1.221 1580 W CB 0.740 30.249 29.460 0.082 0.000 1.253 1580 W HN 0.384 nan 8.180 nan 0.000 0.555 1581 Y N 1.916 122.515 120.300 0.498 0.000 2.492 1581 Y HA 0.307 4.857 4.550 0.000 0.000 0.346 1581 Y C 0.342 176.420 175.900 0.298 0.000 0.997 1581 Y CA -1.542 56.749 58.100 0.319 0.000 1.025 1581 Y CB 1.586 40.166 38.460 0.201 0.000 1.263 1581 Y HN 0.090 nan 8.280 nan 0.000 0.454 1582 K N 1.889 122.423 120.400 0.223 0.000 2.202 1582 K HA 0.136 4.456 4.320 0.001 0.000 0.264 1582 K C 1.147 177.825 176.600 0.129 0.000 1.010 1582 K CA -0.418 55.816 56.287 -0.089 0.000 0.940 1582 K CB 1.090 33.490 32.500 -0.166 0.000 0.983 1582 K HN 0.800 nan 8.250 nan 0.000 0.475 1583 R N 2.328 122.881 120.500 0.089 0.000 2.140 1583 R HA -0.219 4.121 4.340 0.001 0.000 0.250 1583 R C 1.928 178.355 176.300 0.212 0.000 1.150 1583 R CA 2.188 58.465 56.100 0.296 0.000 0.966 1583 R CB -0.224 30.175 30.300 0.165 0.000 0.869 1583 R HN 0.679 nan 8.270 nan 0.000 0.445 1584 M N -0.329 119.345 119.600 0.124 0.000 2.460 1584 M HA 0.011 4.492 4.480 0.001 0.000 0.263 1584 M C 1.573 177.951 176.300 0.130 0.000 1.071 1584 M CA 1.640 57.017 55.300 0.129 0.000 1.096 1584 M CB 0.115 32.769 32.600 0.089 0.000 1.408 1584 M HN 0.422 nan 8.290 nan 0.000 0.463 1585 A N -0.090 122.811 122.820 0.134 0.000 2.195 1585 A HA 0.210 4.530 4.320 0.001 0.000 0.210 1585 A C 0.662 178.266 177.584 0.033 0.000 1.165 1585 A CA 0.302 52.416 52.037 0.128 0.000 0.806 1585 A CB -0.367 18.783 19.000 0.250 0.000 0.847 1585 A HN 0.392 nan 8.150 nan 0.000 0.482 1586 V N -0.986 118.918 119.914 -0.017 0.000 2.465 1586 V HA 0.730 4.851 4.120 0.001 0.000 0.279 1586 V C -0.448 175.567 176.094 -0.132 0.000 1.045 1586 V CA -0.711 61.471 62.300 -0.197 0.000 0.938 1586 V CB 0.565 32.099 31.823 -0.482 0.000 0.986 1586 V HN 0.215 nan 8.190 nan 0.000 0.467 1587 I N 4.335 124.810 120.570 -0.159 0.000 3.002 1587 I HA 0.552 4.722 4.170 0.001 0.000 0.310 1587 I C -0.740 175.326 176.117 -0.085 0.000 1.087 1587 I CA -0.967 60.251 61.300 -0.137 0.000 1.017 1587 I CB 2.556 40.400 38.000 -0.261 0.000 1.226 1587 I HN 0.484 nan 8.210 nan 0.000 0.443 1588 L N 2.356 123.584 121.223 0.009 0.000 2.356 1588 L HA 0.417 4.758 4.340 0.001 0.000 0.277 1588 L C 0.228 177.248 176.870 0.250 0.000 0.996 1588 L CA -0.545 54.325 54.840 0.049 0.000 0.822 1588 L CB 1.950 43.937 42.059 -0.121 0.000 1.256 1588 L HN 0.722 nan 8.230 nan 0.000 0.413 1589 S N 2.785 118.599 115.700 0.189 0.000 2.608 1589 S HA 0.150 4.620 4.470 0.001 0.000 0.261 1589 S C 1.156 175.769 174.600 0.021 0.000 1.314 1589 S CA -0.675 57.524 58.200 -0.001 0.000 0.992 1589 S CB 1.068 64.274 63.200 0.009 0.000 0.935 1589 S HN 0.683 nan 8.310 nan 0.000 0.564 1590 L N 0.558 121.735 121.223 -0.076 0.000 2.012 1590 L HA -0.141 4.199 4.340 0.001 0.000 0.210 1590 L C 2.523 179.426 176.870 0.056 0.000 1.073 1590 L CA 2.657 57.549 54.840 0.086 0.000 0.748 1590 L CB -1.348 40.689 42.059 -0.037 0.000 0.891 1590 L HN 1.092 nan 8.230 nan 0.000 0.431 1591 E N -0.568 119.623 120.200 -0.015 0.000 2.077 1591 E HA -0.277 4.073 4.350 0.001 0.000 0.193 1591 E C 2.091 178.664 176.600 -0.045 0.000 0.989 1591 E CA 1.454 57.839 56.400 -0.025 0.000 0.800 1591 E CB -0.001 29.681 29.700 -0.029 0.000 0.746 1591 E HN 0.647 nan 8.360 nan 0.000 0.452 1592 Q N -0.487 119.281 119.800 -0.053 0.000 2.119 1592 Q HA -0.085 4.256 4.340 0.001 0.000 0.201 1592 Q C 2.250 178.136 176.000 -0.191 0.000 0.972 1592 Q CA 1.135 56.883 55.803 -0.092 0.000 0.847 1592 Q CB -0.171 28.525 28.738 -0.069 0.000 0.903 1592 Q HN 0.385 nan 8.270 nan 0.000 0.433 1593 G N 1.553 110.176 108.800 -0.296 0.000 2.418 1593 G HA2 -0.270 3.690 3.960 0.001 0.000 0.217 1593 G HA3 -0.270 3.690 3.960 0.001 0.000 0.217 1593 G C 1.272 175.916 174.900 -0.427 0.000 1.158 1593 G CA 0.783 45.437 45.100 -0.745 0.000 0.771 1593 G HN 0.240 nan 8.290 nan 0.000 0.545 1594 N N 0.857 119.452 118.700 -0.175 0.000 2.149 1594 N HA -0.089 4.651 4.740 0.001 0.000 0.188 1594 N C 2.261 177.733 175.510 -0.064 0.000 1.019 1594 N CA 0.742 53.749 53.050 -0.070 0.000 0.857 1594 N CB -0.338 38.142 38.487 -0.012 0.000 0.997 1594 N HN 0.382 nan 8.380 nan 0.000 0.426 1595 R N 0.446 120.902 120.500 -0.074 0.000 2.159 1595 R HA 0.010 4.350 4.340 0.001 0.000 0.237 1595 R C 1.732 178.021 176.300 -0.018 0.000 1.131 1595 R CA 0.725 56.799 56.100 -0.042 0.000 0.982 1595 R CB -0.158 30.115 30.300 -0.044 0.000 0.868 1595 R HN 0.263 nan 8.270 nan 0.000 0.453 1596 L N -0.652 120.542 121.223 -0.048 0.000 2.554 1596 L HA 0.129 4.469 4.340 0.001 0.000 0.225 1596 L C 2.388 179.315 176.870 0.095 0.000 1.104 1596 L CA 0.011 54.884 54.840 0.055 0.000 0.866 1596 L CB -0.143 41.878 42.059 -0.065 0.000 1.047 1596 L HN 0.069 nan 8.230 nan 0.000 0.468 1597 R N 0.906 121.403 120.500 -0.005 0.000 2.103 1597 R HA -0.223 4.117 4.340 0.001 0.000 0.242 1597 R C 1.969 178.289 176.300 0.033 0.000 1.142 1597 R CA 1.872 57.984 56.100 0.020 0.000 0.960 1597 R CB 0.119 30.429 30.300 0.016 0.000 0.858 1597 R HN 0.312 nan 8.270 nan 0.000 0.439 1598 E N 0.136 120.345 120.200 0.015 0.000 2.012 1598 E HA -0.243 4.107 4.350 0.001 0.000 0.197 1598 E C 1.951 178.518 176.600 -0.056 0.000 1.007 1598 E CA 1.479 57.872 56.400 -0.012 0.000 0.816 1598 E CB -0.273 29.417 29.700 -0.017 0.000 0.762 1598 E HN 0.348 nan 8.360 nan 0.000 0.451 1599 Q N -0.717 119.027 119.800 -0.095 0.000 2.050 1599 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 1599 Q C 0.852 176.559 176.000 -0.489 0.000 0.980 1599 Q CA 1.445 57.047 55.803 -0.336 0.000 0.840 1599 Q CB 0.032 28.474 28.738 -0.493 0.000 0.898 1599 Q HN 0.408 nan 8.270 nan 0.000 0.424 1600 Y N -0.898 119.381 120.300 -0.034 0.000 2.571 1600 Y HA 0.296 4.846 4.550 0.001 0.000 0.275 1600 Y C 1.513 177.393 175.900 -0.033 0.000 1.179 1600 Y CA -0.159 57.920 58.100 -0.036 0.000 1.242 1600 Y CB -0.204 38.232 38.460 -0.041 0.000 1.126 1600 Y HN 0.178 nan 8.280 nan 0.000 0.524 1601 G N 1.522 110.356 108.800 0.056 0.000 2.940 1601 G HA2 -0.213 3.747 3.960 0.001 0.000 0.215 1601 G HA3 -0.213 3.747 3.960 0.001 0.000 0.215 1601 G C 0.525 175.448 174.900 0.039 0.000 1.322 1601 G CA 1.621 46.748 45.100 0.046 0.000 0.781 1601 G HN 0.505 nan 8.290 nan 0.000 0.728 1602 L N 0.000 121.228 121.223 0.009 0.000 2.949 1602 L HA 0.000 4.340 4.340 0.001 0.000 0.249 1602 L CA 0.000 54.834 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