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 2ig0_1_A DATA FIRST_RESID 1485 DATA SEQUENCE SFVGLRVVAK WSSNGYFYSG KITRDVGAGK YKLLFDDGYE CDVLGKDILL DATA SEQUENCE CDPIPLDTEV TALSEDEYFS AGVVKGHRKE SGELYYSIEK EGQRKWYKRM DATA SEQUENCE AVILSLEQGN RLREQYGLG 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 0.000 174.483 174.600 -0.196 0.000 1.055 1485 S CA 0.000 58.058 58.200 -0.237 0.000 1.107 1485 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 1486 F N 0.526 120.496 119.950 0.035 0.000 2.789 1486 F HA 0.233 4.966 4.527 0.343 0.000 0.300 1486 F C 0.971 176.768 175.800 -0.005 0.000 1.132 1486 F CA -0.323 57.662 58.000 -0.025 0.000 1.404 1486 F CB 0.499 39.408 39.000 -0.150 0.000 1.114 1486 F HN 0.351 nan 8.300 nan 0.000 0.584 1487 V N 1.276 121.294 119.914 0.174 0.000 2.493 1487 V HA 0.195 4.518 4.120 0.339 0.000 0.292 1487 V C 1.130 177.274 176.094 0.082 0.000 1.016 1487 V CA 1.115 63.489 62.300 0.123 0.000 1.097 1487 V CB 0.057 31.937 31.823 0.095 0.000 0.947 1487 V HN 0.635 nan 8.190 nan 0.000 0.479 1488 G N 3.981 112.819 108.800 0.064 0.000 2.195 1488 G HA2 -0.207 3.956 3.960 0.339 0.000 0.246 1488 G HA3 -0.207 3.956 3.960 0.339 0.000 0.246 1488 G C 0.074 174.997 174.900 0.038 0.000 0.984 1488 G CA -0.107 45.018 45.100 0.042 0.000 0.633 1488 G HN 0.582 nan 8.290 nan 0.000 0.525 1489 L N 1.418 122.671 121.223 0.051 0.000 2.410 1489 L HA 0.358 4.901 4.340 0.339 0.000 0.273 1489 L C 1.301 178.171 176.870 -0.001 0.000 1.152 1489 L CA -0.457 54.404 54.840 0.034 0.000 0.855 1489 L CB 0.482 42.574 42.059 0.055 0.000 1.129 1489 L HN 0.135 nan 8.230 nan 0.000 0.463 1490 R N 2.613 123.111 120.500 -0.003 0.000 2.438 1490 R HA 0.497 5.040 4.340 0.339 0.000 0.287 1490 R C -0.386 175.900 176.300 -0.023 0.000 1.077 1490 R CA -0.244 55.850 56.100 -0.010 0.000 1.034 1490 R CB 1.281 31.580 30.300 -0.003 0.000 0.993 1490 R HN 0.566 nan 8.270 nan 0.000 0.459 1491 V N -1.006 118.897 119.914 -0.019 0.000 3.112 1491 V HA 0.637 4.960 4.120 0.339 0.000 0.310 1491 V C -0.978 175.141 176.094 0.042 0.000 1.364 1491 V CA -0.936 61.352 62.300 -0.020 0.000 1.058 1491 V CB 2.309 34.093 31.823 -0.065 0.000 1.079 1491 V HN 0.348 nan 8.190 nan 0.000 0.463 1492 V N 0.794 120.757 119.914 0.081 0.000 2.447 1492 V HA 0.906 5.230 4.120 0.339 0.000 0.292 1492 V C 0.173 176.470 176.094 0.338 0.000 1.021 1492 V CA 0.260 62.674 62.300 0.191 0.000 0.850 1492 V CB 0.865 32.749 31.823 0.101 0.000 1.005 1492 V HN 1.514 nan 8.190 nan 0.000 0.426 1493 A N 4.126 127.208 122.820 0.438 0.000 2.380 1493 A HA 0.790 5.314 4.320 0.339 0.000 0.315 1493 A C -0.462 177.349 177.584 0.377 0.000 1.101 1493 A CA -0.845 51.436 52.037 0.407 0.000 0.771 1493 A CB 1.668 20.803 19.000 0.224 0.000 1.287 1493 A HN 0.709 nan 8.150 nan 0.000 0.436 1494 K N 1.969 122.318 120.400 -0.084 0.000 2.276 1494 K HA 0.119 4.642 4.320 0.339 0.000 0.283 1494 K C -0.900 175.770 176.600 0.116 0.000 1.044 1494 K CA -0.324 55.672 56.287 -0.485 0.000 0.944 1494 K CB 0.620 32.548 32.500 -0.953 0.000 1.012 1494 K HN 0.785 nan 8.250 nan 0.000 0.472 1495 W N 5.430 126.704 121.300 -0.042 0.000 2.332 1495 W HA 0.025 4.870 4.660 0.307 0.000 0.306 1495 W C 0.757 177.242 176.519 -0.057 0.000 1.149 1495 W CA -0.509 56.800 57.345 -0.060 0.000 1.271 1495 W CB 1.085 30.446 29.460 -0.165 0.000 1.243 1495 W HN 0.875 nan 8.180 nan 0.000 0.459 1496 S N 1.798 117.236 115.700 -0.436 0.000 2.382 1496 S HA -0.268 4.405 4.470 0.339 0.000 0.228 1496 S C 2.088 176.521 174.600 -0.278 0.000 1.027 1496 S CA 1.639 59.649 58.200 -0.316 0.000 0.991 1496 S CB -0.676 62.352 63.200 -0.285 0.000 0.823 1496 S HN 0.623 nan 8.310 nan 0.000 0.469 1497 S N 3.781 119.213 115.700 -0.447 0.000 2.370 1497 S HA -0.247 4.427 4.470 0.339 0.000 0.226 1497 S C 1.638 176.231 174.600 -0.012 0.000 1.033 1497 S CA 1.419 59.504 58.200 -0.192 0.000 1.011 1497 S CB -1.149 61.974 63.200 -0.129 0.000 0.852 1497 S HN 0.963 nan 8.310 nan 0.000 0.457 1498 N N -0.664 118.107 118.700 0.120 0.000 2.197 1498 N HA 0.346 5.289 4.740 0.339 0.000 0.201 1498 N C 1.321 176.990 175.510 0.265 0.000 1.148 1498 N CA 0.306 53.489 53.050 0.220 0.000 0.883 1498 N CB 0.465 39.111 38.487 0.265 0.000 1.012 1498 N HN 0.557 nan 8.380 nan 0.000 0.507 1499 G N 0.107 109.000 108.800 0.154 0.000 2.212 1499 G HA2 -0.327 3.836 3.960 0.339 0.000 0.266 1499 G HA3 -0.327 3.836 3.960 0.339 0.000 0.266 1499 G C -0.303 174.614 174.900 0.028 0.000 0.978 1499 G CA 0.450 45.573 45.100 0.038 0.000 0.632 1499 G HN 0.379 nan 8.290 nan 0.000 0.537 1500 Y N -0.419 119.927 120.300 0.076 0.000 2.300 1500 Y HA 0.637 5.152 4.550 -0.060 0.000 0.328 1500 Y C 0.599 176.488 175.900 -0.018 0.000 1.270 1500 Y CA -0.625 57.497 58.100 0.037 0.000 1.352 1500 Y CB 0.486 38.879 38.460 -0.112 0.000 1.286 1500 Y HN 0.040 nan 8.280 nan 0.000 0.536 1501 F N 1.241 121.144 119.950 -0.079 0.000 2.458 1501 F HA 0.465 5.175 4.527 0.305 0.000 0.336 1501 F C -0.929 174.742 175.800 -0.215 0.000 1.114 1501 F CA -1.221 56.788 58.000 0.014 0.000 0.987 1501 F CB 0.754 39.756 39.000 0.004 0.000 1.130 1501 F HN 0.275 nan 8.300 nan 0.000 0.458 1502 Y N -0.014 120.497 120.300 0.351 0.000 2.570 1502 Y HA 0.433 5.182 4.550 0.333 0.000 0.345 1502 Y C 0.215 176.324 175.900 0.348 0.000 1.014 1502 Y CA -1.165 57.081 58.100 0.242 0.000 1.063 1502 Y CB 2.010 40.473 38.460 0.004 0.000 1.272 1502 Y HN 0.474 nan 8.280 nan 0.000 0.477 1503 S N 0.599 116.524 115.700 0.375 0.000 2.549 1503 S HA 0.683 5.356 4.470 0.339 0.000 0.279 1503 S C 0.100 174.875 174.600 0.293 0.000 1.321 1503 S CA 0.511 58.869 58.200 0.263 0.000 1.054 1503 S CB -0.079 63.230 63.200 0.181 0.000 0.899 1503 S HN 0.996 nan 8.310 nan 0.000 0.497 1504 G N 3.412 112.291 108.800 0.131 0.000 2.570 1504 G HA2 0.497 4.660 3.960 0.339 0.000 0.310 1504 G HA3 0.497 4.660 3.960 0.339 0.000 0.310 1504 G C -1.957 172.913 174.900 -0.051 0.000 1.266 1504 G CA -0.699 44.403 45.100 0.003 0.000 0.825 1504 G HN 0.652 nan 8.290 nan 0.000 0.483 1505 K N -0.128 120.212 120.400 -0.099 0.000 2.464 1505 K HA 0.481 5.004 4.320 0.339 0.000 0.253 1505 K C -0.800 175.756 176.600 -0.073 0.000 0.933 1505 K CA -0.735 55.517 56.287 -0.059 0.000 0.801 1505 K CB 2.814 35.305 32.500 -0.015 0.000 1.271 1505 K HN 0.369 nan 8.250 nan 0.000 0.430 1506 I N 2.397 122.945 120.570 -0.038 0.000 2.533 1506 I HA -0.047 4.326 4.170 0.339 0.000 0.284 1506 I C 1.577 177.723 176.117 0.048 0.000 1.109 1506 I CA 0.405 61.712 61.300 0.012 0.000 1.412 1506 I CB 1.003 39.026 38.000 0.037 0.000 1.396 1506 I HN 0.813 nan 8.210 nan 0.000 0.543 1507 T N 3.021 117.609 114.554 0.058 0.000 2.990 1507 T HA 0.231 4.785 4.350 0.339 0.000 0.250 1507 T C 0.608 175.356 174.700 0.080 0.000 1.041 1507 T CA -0.223 61.911 62.100 0.058 0.000 1.010 1507 T CB 0.349 69.241 68.868 0.040 0.000 1.003 1507 T HN 0.616 nan 8.240 nan 0.000 0.499 1508 R N 0.423 120.993 120.500 0.116 0.000 2.604 1508 R HA 0.328 4.871 4.340 0.339 0.000 0.261 1508 R C -2.423 173.965 176.300 0.147 0.000 1.080 1508 R CA -0.514 55.649 56.100 0.106 0.000 0.917 1508 R CB 1.435 31.771 30.300 0.060 0.000 1.252 1508 R HN 0.043 nan 8.270 nan 0.000 0.456 1509 D N 3.632 124.101 120.400 0.115 0.000 2.365 1509 D HA 0.113 4.956 4.640 0.339 0.000 0.237 1509 D C 0.597 176.839 176.300 -0.096 0.000 1.190 1509 D CA -0.115 53.889 54.000 0.007 0.000 0.867 1509 D CB 1.657 42.496 40.800 0.065 0.000 1.050 1509 D HN 0.319 nan 8.370 nan 0.000 0.491 1510 V N 3.368 123.177 119.914 -0.174 0.000 3.141 1510 V HA 0.178 4.501 4.120 0.339 0.000 0.265 1510 V C 1.357 177.374 176.094 -0.130 0.000 1.126 1510 V CA 1.110 63.339 62.300 -0.118 0.000 1.141 1510 V CB -1.291 30.471 31.823 -0.100 0.000 0.743 1510 V HN 0.938 nan 8.190 nan 0.000 0.492 1511 G N -0.884 107.799 108.800 -0.196 0.000 2.730 1511 G HA2 0.316 4.479 3.960 0.339 0.000 0.686 1511 G HA3 0.316 4.479 3.960 0.339 0.000 0.686 1511 G C 0.259 175.071 174.900 -0.147 0.000 1.343 1511 G CA -0.642 44.370 45.100 -0.148 0.000 0.826 1511 G HN 1.638 nan 8.290 nan 0.000 0.582 1512 A N -0.765 122.000 122.820 -0.092 0.000 2.872 1512 A HA 0.412 4.935 4.320 0.339 0.000 0.273 1512 A C 2.368 179.919 177.584 -0.056 0.000 1.442 1512 A CA 1.658 53.663 52.037 -0.055 0.000 0.801 1512 A CB -1.564 17.411 19.000 -0.041 0.000 1.031 1512 A HN 3.367 nan 8.150 nan 0.000 0.582 1513 G N -2.139 106.609 108.800 -0.087 0.000 2.143 1513 G HA2 -0.257 3.906 3.960 0.339 0.000 0.248 1513 G HA3 -0.257 3.906 3.960 0.339 0.000 0.248 1513 G C -0.023 174.817 174.900 -0.100 0.000 0.991 1513 G CA 1.140 46.227 45.100 -0.023 0.000 0.689 1513 G HN 1.135 nan 8.290 nan 0.000 0.522 1514 K N -0.758 119.453 120.400 -0.315 0.000 2.203 1514 K HA 0.693 5.216 4.320 0.339 0.000 0.251 1514 K C -1.071 175.190 176.600 -0.564 0.000 0.944 1514 K CA -0.764 55.374 56.287 -0.248 0.000 0.829 1514 K CB 1.396 33.826 32.500 -0.116 0.000 1.125 1514 K HN 0.150 nan 8.250 nan 0.000 0.430 1515 Y N 0.708 121.032 120.300 0.040 0.000 2.457 1515 Y HA 0.252 5.005 4.550 0.337 0.000 0.343 1515 Y C -0.222 175.694 175.900 0.025 0.000 0.994 1515 Y CA -0.898 57.227 58.100 0.042 0.000 1.031 1515 Y CB 1.933 40.417 38.460 0.040 0.000 1.246 1515 Y HN 0.350 nan 8.280 nan 0.000 0.449 1516 K N 3.390 123.875 120.400 0.142 0.000 2.339 1516 K HA 0.330 4.853 4.320 0.339 0.000 0.286 1516 K C -1.322 175.318 176.600 0.067 0.000 1.050 1516 K CA -0.361 55.982 56.287 0.094 0.000 0.956 1516 K CB 0.443 32.984 32.500 0.068 0.000 0.990 1516 K HN 0.491 nan 8.250 nan 0.000 0.475 1517 L N 6.211 127.439 121.223 0.008 0.000 2.305 1517 L HA 0.353 4.896 4.340 0.339 0.000 0.284 1517 L C -1.139 175.617 176.870 -0.190 0.000 1.013 1517 L CA -0.807 53.922 54.840 -0.185 0.000 0.819 1517 L CB 1.233 43.051 42.059 -0.401 0.000 1.227 1517 L HN 0.631 nan 8.230 nan 0.000 0.417 1518 L N 5.681 126.808 121.223 -0.159 0.000 2.264 1518 L HA 0.462 5.006 4.340 0.339 0.000 0.287 1518 L C -0.568 176.253 176.870 -0.080 0.000 1.039 1518 L CA 0.070 54.886 54.840 -0.041 0.000 0.829 1518 L CB 0.430 42.502 42.059 0.021 0.000 1.211 1518 L HN 0.283 nan 8.230 nan 0.000 0.427 1519 F N 2.711 122.718 119.950 0.095 0.000 2.444 1519 F HA 0.139 4.876 4.527 0.349 0.000 0.331 1519 F C 1.466 177.294 175.800 0.046 0.000 1.167 1519 F CA -0.038 57.999 58.000 0.062 0.000 1.262 1519 F CB 0.480 39.475 39.000 -0.009 0.000 1.196 1519 F HN 0.528 nan 8.300 nan 0.000 0.583 1520 D N 0.292 120.840 120.400 0.246 0.000 2.310 1520 D HA -0.129 4.714 4.640 0.339 0.000 0.212 1520 D C 1.409 177.782 176.300 0.120 0.000 0.965 1520 D CA 1.072 55.159 54.000 0.145 0.000 0.879 1520 D CB -0.368 40.506 40.800 0.124 0.000 0.921 1520 D HN 0.517 nan 8.370 nan 0.000 0.510 1521 D N -1.118 119.355 120.400 0.121 0.000 2.339 1521 D HA 0.116 4.959 4.640 0.339 0.000 0.217 1521 D C 1.506 177.906 176.300 0.167 0.000 1.050 1521 D CA 0.601 54.651 54.000 0.083 0.000 0.856 1521 D CB 0.023 40.795 40.800 -0.046 0.000 0.922 1521 D HN 0.186 nan 8.370 nan 0.000 0.518 1522 G N -0.629 108.280 108.800 0.183 0.000 2.176 1522 G HA2 -0.270 3.893 3.960 0.339 0.000 0.232 1522 G HA3 -0.270 3.893 3.960 0.339 0.000 0.232 1522 G C -0.128 174.850 174.900 0.130 0.000 0.986 1522 G CA -0.177 44.999 45.100 0.126 0.000 0.643 1522 G HN 0.400 nan 8.290 nan 0.000 0.522 1523 Y N 1.643 121.956 120.300 0.022 0.000 2.336 1523 Y HA 0.512 5.274 4.550 0.353 0.000 0.331 1523 Y C 1.028 177.111 175.900 0.304 0.000 1.211 1523 Y CA 0.079 58.212 58.100 0.054 0.000 1.346 1523 Y CB 0.687 38.968 38.460 -0.298 0.000 1.271 1523 Y HN 0.308 nan 8.280 nan 0.000 0.538 1524 E N 2.024 122.489 120.200 0.441 0.000 2.343 1524 E HA 0.688 5.241 4.350 0.339 0.000 0.270 1524 E C -1.383 175.491 176.600 0.457 0.000 0.895 1524 E CA -1.018 55.630 56.400 0.414 0.000 0.767 1524 E CB 2.091 31.914 29.700 0.204 0.000 1.248 1524 E HN 0.707 nan 8.360 nan 0.000 0.440 1525 C N -0.872 118.663 119.300 0.393 0.000 3.231 1525 C HA 0.459 5.122 4.460 0.339 0.000 0.343 1525 C C -1.634 173.465 174.990 0.182 0.000 1.349 1525 C CA -1.084 58.092 59.018 0.264 0.000 1.209 1525 C CB 0.973 28.862 27.740 0.250 0.000 1.475 1525 C HN 0.690 nan 8.230 nan 0.000 0.460 1526 D N 0.956 121.418 120.400 0.103 0.000 2.210 1526 D HA 0.664 5.507 4.640 0.339 0.000 0.249 1526 D C -0.304 176.046 176.300 0.082 0.000 1.078 1526 D CA 0.080 54.127 54.000 0.079 0.000 0.875 1526 D CB 1.904 42.725 40.800 0.035 0.000 1.175 1526 D HN 0.631 nan 8.370 nan 0.000 0.440 1527 V N 2.096 122.076 119.914 0.110 0.000 2.823 1527 V HA 0.335 4.658 4.120 0.339 0.000 0.312 1527 V C 0.203 176.377 176.094 0.135 0.000 1.072 1527 V CA -0.966 61.401 62.300 0.112 0.000 0.937 1527 V CB 1.951 33.861 31.823 0.144 0.000 1.013 1527 V HN 0.356 nan 8.190 nan 0.000 0.430 1528 L N 2.419 123.703 121.223 0.102 0.000 2.426 1528 L HA 0.319 4.862 4.340 0.339 0.000 0.271 1528 L C 1.853 178.834 176.870 0.185 0.000 1.169 1528 L CA 0.570 55.484 54.840 0.125 0.000 0.836 1528 L CB 0.477 42.581 42.059 0.074 0.000 1.112 1528 L HN 0.890 nan 8.230 nan 0.000 0.465 1529 G N 2.082 111.047 108.800 0.275 0.000 2.475 1529 G HA2 -0.279 3.884 3.960 0.339 0.000 0.220 1529 G HA3 -0.279 3.884 3.960 0.339 0.000 0.220 1529 G C 1.454 176.415 174.900 0.102 0.000 1.125 1529 G CA 0.998 46.233 45.100 0.226 0.000 0.755 1529 G HN 0.866 nan 8.290 nan 0.000 0.565 1530 K N -0.086 120.380 120.400 0.110 0.000 2.283 1530 K HA -0.006 4.517 4.320 0.339 0.000 0.202 1530 K C 0.822 177.498 176.600 0.126 0.000 1.048 1530 K CA 1.454 57.797 56.287 0.093 0.000 0.948 1530 K CB 0.091 32.641 32.500 0.082 0.000 0.742 1530 K HN 0.065 nan 8.250 nan 0.000 0.458 1531 D N 0.786 121.264 120.400 0.129 0.000 2.342 1531 D HA 0.199 5.042 4.640 0.339 0.000 0.221 1531 D C -0.202 176.236 176.300 0.229 0.000 1.101 1531 D CA 0.147 54.248 54.000 0.169 0.000 0.837 1531 D CB 0.247 41.068 40.800 0.035 0.000 0.938 1531 D HN 0.269 nan 8.370 nan 0.000 0.508 1532 I N 1.333 121.999 120.570 0.160 0.000 2.378 1532 I HA 0.245 4.618 4.170 0.339 0.000 0.291 1532 I C -0.370 175.788 176.117 0.068 0.000 0.992 1532 I CA -0.654 60.704 61.300 0.096 0.000 1.154 1532 I CB 1.882 39.844 38.000 -0.064 0.000 1.315 1532 I HN -0.387 nan 8.210 nan 0.000 0.448 1533 L N 6.806 128.089 121.223 0.100 0.000 2.287 1533 L HA 0.405 4.948 4.340 0.339 0.000 0.287 1533 L C 0.127 176.985 176.870 -0.020 0.000 1.022 1533 L CA -0.474 54.391 54.840 0.041 0.000 0.814 1533 L CB 1.646 43.698 42.059 -0.012 0.000 1.217 1533 L HN 0.534 nan 8.230 nan 0.000 0.420 1534 L N 5.066 126.282 121.223 -0.013 0.000 2.533 1534 L HA 0.182 4.725 4.340 0.339 0.000 0.239 1534 L C -0.593 176.271 176.870 -0.010 0.000 1.376 1534 L CA -0.187 54.631 54.840 -0.036 0.000 1.240 1534 L CB -0.467 41.566 42.059 -0.044 0.000 1.487 1534 L HN 0.800 nan 8.230 nan 0.000 0.419 1535 C N -0.929 118.298 119.300 -0.122 0.000 2.442 1535 C HA 0.657 5.320 4.460 0.339 0.000 0.335 1535 C C -0.562 174.343 174.990 -0.143 0.000 1.134 1535 C CA -1.164 57.718 59.018 -0.227 0.000 1.344 1535 C CB 0.830 28.151 27.740 -0.699 0.000 1.956 1535 C HN 0.548 nan 8.230 nan 0.000 0.438 1536 D N 4.410 124.754 120.400 -0.095 0.000 2.757 1536 D HA 0.713 5.556 4.640 0.339 0.000 0.249 1536 D C -1.936 174.292 176.300 -0.120 0.000 1.168 1536 D CA -0.526 53.426 54.000 -0.080 0.000 0.870 1536 D CB 2.388 43.160 40.800 -0.047 0.000 1.411 1536 D HN 0.564 nan 8.370 nan 0.000 0.525 1537 P HA 0.284 nan 4.420 nan 0.000 0.277 1537 P C 0.045 177.301 177.300 -0.074 0.000 1.276 1537 P CA -0.471 62.520 63.100 -0.180 0.000 0.788 1537 P CB 0.885 32.232 31.700 -0.588 0.000 1.114 1538 I N 0.909 121.573 120.570 0.156 0.000 2.648 1538 I HA 0.066 4.440 4.170 0.339 0.000 0.284 1538 I C -1.900 174.316 176.117 0.164 0.000 1.153 1538 I CA -1.706 59.622 61.300 0.046 0.000 1.426 1538 I CB 0.087 38.081 38.000 -0.011 0.000 1.381 1538 I HN 0.215 nan 8.210 nan 0.000 0.571 1539 P HA 0.129 nan 4.420 nan 0.000 0.272 1539 P C -0.470 176.945 177.300 0.193 0.000 1.223 1539 P CA -0.415 62.771 63.100 0.144 0.000 0.784 1539 P CB 0.448 32.182 31.700 0.058 0.000 0.923 1540 L N 2.592 123.927 121.223 0.186 0.000 2.529 1540 L HA -0.093 4.450 4.340 0.339 0.000 0.287 1540 L C 0.903 177.785 176.870 0.020 0.000 1.241 1540 L CA 0.846 55.693 54.840 0.011 0.000 0.857 1540 L CB -0.358 41.684 42.059 -0.029 0.000 1.113 1540 L HN 0.620 nan 8.230 nan 0.000 0.504 1541 D N -0.401 119.990 120.400 -0.015 0.000 2.946 1541 D HA -0.149 4.694 4.640 0.339 0.000 0.202 1541 D C 0.307 176.597 176.300 -0.017 0.000 1.068 1541 D CA 1.163 55.153 54.000 -0.017 0.000 1.011 1541 D CB -1.028 39.768 40.800 -0.007 0.000 1.105 1541 D HN 0.681 nan 8.370 nan 0.000 0.425 1542 T N 1.244 115.789 114.554 -0.015 0.000 2.940 1542 T HA 0.102 4.655 4.350 0.339 0.000 0.309 1542 T C 0.558 175.219 174.700 -0.066 0.000 1.056 1542 T CA 0.103 62.178 62.100 -0.041 0.000 1.137 1542 T CB 1.736 70.570 68.868 -0.056 0.000 0.976 1542 T HN 0.080 nan 8.240 nan 0.000 0.547 1543 E N 2.087 122.242 120.200 -0.074 0.000 2.259 1543 E HA 0.426 4.979 4.350 0.339 0.000 0.281 1543 E C -0.219 176.312 176.600 -0.114 0.000 1.027 1543 E CA -0.676 55.673 56.400 -0.085 0.000 0.838 1543 E CB 0.609 30.266 29.700 -0.071 0.000 1.066 1543 E HN 0.506 nan 8.360 nan 0.000 0.401 1544 V N 0.890 120.727 119.914 -0.129 0.000 3.164 1544 V HA 0.653 4.977 4.120 0.339 0.000 0.313 1544 V C -0.375 175.645 176.094 -0.123 0.000 1.188 1544 V CA -0.796 61.408 62.300 -0.160 0.000 1.058 1544 V CB 1.928 33.606 31.823 -0.242 0.000 1.110 1544 V HN 0.583 nan 8.190 nan 0.000 0.453 1545 T N 1.688 116.182 114.554 -0.100 0.000 2.792 1545 T HA 0.817 5.370 4.350 0.339 0.000 0.280 1545 T C -0.192 174.437 174.700 -0.118 0.000 0.990 1545 T CA 0.163 62.252 62.100 -0.018 0.000 0.960 1545 T CB 1.174 70.140 68.868 0.164 0.000 0.939 1545 T HN 1.333 nan 8.240 nan 0.000 0.439 1546 A N 3.770 126.480 122.820 -0.183 0.000 2.317 1546 A HA 0.784 5.307 4.320 0.339 0.000 0.327 1546 A C -0.464 176.993 177.584 -0.211 0.000 1.178 1546 A CA -0.752 51.025 52.037 -0.433 0.000 0.817 1546 A CB 0.551 19.042 19.000 -0.848 0.000 1.189 1546 A HN 0.857 nan 8.150 nan 0.000 0.489 1547 L N 3.046 124.156 121.223 -0.187 0.000 2.257 1547 L HA 0.376 4.919 4.340 0.339 0.000 0.290 1547 L C 0.966 177.825 176.870 -0.018 0.000 1.044 1547 L CA -0.422 54.279 54.840 -0.231 0.000 0.810 1547 L CB 1.343 43.256 42.059 -0.243 0.000 1.193 1547 L HN 0.903 nan 8.230 nan 0.000 0.425 1548 S N 1.786 117.455 115.700 -0.051 0.000 2.655 1548 S HA 0.216 4.889 4.470 0.339 0.000 0.265 1548 S C 0.777 175.381 174.600 0.005 0.000 1.240 1548 S CA -0.653 57.588 58.200 0.069 0.000 0.986 1548 S CB 1.325 64.588 63.200 0.105 0.000 0.985 1548 S HN 0.568 nan 8.310 nan 0.000 0.562 1549 E N 0.693 120.916 120.200 0.038 0.000 2.427 1549 E HA 0.008 4.561 4.350 0.339 0.000 0.196 1549 E C 0.050 176.660 176.600 0.017 0.000 1.028 1549 E CA 0.631 57.042 56.400 0.018 0.000 0.864 1549 E CB -0.362 29.352 29.700 0.023 0.000 0.813 1549 E HN 0.835 nan 8.360 nan 0.000 0.514 1550 D N 0.341 120.777 120.400 0.061 0.000 2.643 1550 D HA 0.058 4.901 4.640 0.339 0.000 0.244 1550 D C -0.264 176.033 176.300 -0.005 0.000 1.257 1550 D CA -0.321 53.726 54.000 0.080 0.000 0.831 1550 D CB 0.146 41.058 40.800 0.188 0.000 1.043 1550 D HN -0.225 nan 8.370 nan 0.000 0.488 1551 E N -0.607 119.526 120.200 -0.112 0.000 2.553 1551 E HA -0.230 4.324 4.350 0.339 0.000 0.264 1551 E C -0.967 175.422 176.600 -0.353 0.000 1.068 1551 E CA 0.530 56.790 56.400 -0.233 0.000 0.774 1551 E CB -2.440 27.166 29.700 -0.155 0.000 1.349 1551 E HN 0.534 nan 8.360 nan 0.000 0.404 1552 Y N -0.801 119.409 120.300 -0.150 0.000 2.528 1552 Y HA 0.678 5.431 4.550 0.338 0.000 0.335 1552 Y C 0.603 176.367 175.900 -0.227 0.000 1.093 1552 Y CA -0.797 57.291 58.100 -0.021 0.000 1.134 1552 Y CB 1.088 39.566 38.460 0.029 0.000 1.253 1552 Y HN -0.093 nan 8.280 nan 0.000 0.478 1553 F N 0.062 120.108 119.950 0.159 0.000 2.603 1553 F HA 0.741 5.523 4.527 0.425 0.000 0.317 1553 F C -0.344 175.506 175.800 0.083 0.000 1.066 1553 F CA -0.855 57.190 58.000 0.075 0.000 0.941 1553 F CB 2.333 41.345 39.000 0.021 0.000 1.291 1553 F HN 0.412 nan 8.300 nan 0.000 0.472 1554 S N 0.237 116.063 115.700 0.209 0.000 2.588 1554 S HA 0.886 5.559 4.470 0.339 0.000 0.269 1554 S C -1.214 173.423 174.600 0.062 0.000 1.157 1554 S CA -1.005 57.269 58.200 0.124 0.000 0.824 1554 S CB 1.324 64.575 63.200 0.086 0.000 1.126 1554 S HN 0.960 nan 8.310 nan 0.000 0.464 1555 A N 0.227 123.068 122.820 0.034 0.000 2.302 1555 A HA 0.918 5.441 4.320 0.339 0.000 0.285 1555 A C 0.560 178.123 177.584 -0.035 0.000 1.105 1555 A CA -0.069 51.963 52.037 -0.009 0.000 0.816 1555 A CB 0.229 19.224 19.000 -0.010 0.000 1.067 1555 A HN 1.816 nan 8.150 nan 0.000 0.489 1556 G N -1.032 107.726 108.800 -0.071 0.000 2.684 1556 G HA2 0.556 4.719 3.960 0.339 0.000 0.290 1556 G HA3 0.556 4.719 3.960 0.339 0.000 0.290 1556 G C -1.666 173.184 174.900 -0.083 0.000 1.425 1556 G CA -0.413 44.642 45.100 -0.074 0.000 0.822 1556 G HN 0.923 nan 8.290 nan 0.000 0.482 1557 V N 0.280 120.152 119.914 -0.070 0.000 2.555 1557 V HA 0.433 4.757 4.120 0.339 0.000 0.302 1557 V C 0.219 176.271 176.094 -0.070 0.000 1.038 1557 V CA -0.728 61.531 62.300 -0.068 0.000 0.887 1557 V CB 1.784 33.576 31.823 -0.052 0.000 0.991 1557 V HN 0.602 nan 8.190 nan 0.000 0.434 1558 V N 5.913 125.790 119.914 -0.062 0.000 2.479 1558 V HA 0.203 4.526 4.120 0.339 0.000 0.281 1558 V C 0.970 177.018 176.094 -0.078 0.000 1.031 1558 V CA 0.063 62.342 62.300 -0.035 0.000 1.038 1558 V CB 0.820 32.668 31.823 0.041 0.000 0.981 1558 V HN 0.836 nan 8.190 nan 0.000 0.478 1559 K N 3.107 123.436 120.400 -0.118 0.000 2.402 1559 K HA 0.369 4.892 4.320 0.339 0.000 0.204 1559 K C 0.473 176.959 176.600 -0.189 0.000 1.056 1559 K CA 0.416 56.619 56.287 -0.141 0.000 1.069 1559 K CB 1.657 34.079 32.500 -0.129 0.000 0.888 1559 K HN 0.821 nan 8.250 nan 0.000 0.546 1560 G N 0.341 108.996 108.800 -0.242 0.000 2.601 1560 G HA2 0.442 4.605 3.960 0.339 0.000 0.291 1560 G HA3 0.442 4.605 3.960 0.339 0.000 0.291 1560 G C -1.826 172.966 174.900 -0.180 0.000 1.456 1560 G CA -0.588 44.378 45.100 -0.223 0.000 0.804 1560 G HN 0.027 nan 8.290 nan 0.000 0.499 1561 H N 0.151 119.303 119.070 0.136 0.000 2.637 1561 H HA 0.711 5.469 4.556 0.337 0.000 0.363 1561 H C -0.432 175.022 175.328 0.210 0.000 1.131 1561 H CA -0.565 55.542 56.048 0.098 0.000 1.183 1561 H CB 2.595 32.347 29.762 -0.017 0.000 1.637 1561 H HN 0.683 nan 8.280 nan 0.000 0.531 1562 R N 2.189 122.908 120.500 0.366 0.000 2.564 1562 R HA 0.269 4.812 4.340 0.339 0.000 0.284 1562 R C -1.297 175.103 176.300 0.167 0.000 1.031 1562 R CA -0.821 55.414 56.100 0.224 0.000 0.904 1562 R CB 1.524 31.875 30.300 0.084 0.000 1.199 1562 R HN 0.391 nan 8.270 nan 0.000 0.443 1563 K N 2.875 123.331 120.400 0.092 0.000 2.183 1563 K HA 0.253 4.776 4.320 0.339 0.000 0.274 1563 K C -0.776 175.870 176.600 0.075 0.000 1.009 1563 K CA -0.354 55.978 56.287 0.074 0.000 0.888 1563 K CB 1.777 34.292 32.500 0.025 0.000 1.078 1563 K HN 0.617 nan 8.250 nan 0.000 0.459 1564 E N 0.842 121.127 120.200 0.143 0.000 2.248 1564 E HA 0.147 4.701 4.350 0.339 0.000 0.267 1564 E C -0.826 175.829 176.600 0.091 0.000 0.877 1564 E CA -0.359 56.095 56.400 0.090 0.000 0.759 1564 E CB 1.066 30.792 29.700 0.043 0.000 1.182 1564 E HN 0.568 nan 8.360 nan 0.000 0.418 1565 S N 2.357 118.081 115.700 0.039 0.000 3.486 1565 S HA -0.254 4.419 4.470 0.339 0.000 0.371 1565 S C 0.933 175.547 174.600 0.024 0.000 1.001 1565 S CA 1.040 59.257 58.200 0.028 0.000 1.164 1565 S CB -1.640 61.578 63.200 0.031 0.000 0.911 1565 S HN 1.082 nan 8.310 nan 0.000 0.472 1566 G N -0.333 108.476 108.800 0.015 0.000 2.184 1566 G HA2 -0.300 3.864 3.960 0.339 0.000 0.264 1566 G HA3 -0.300 3.864 3.960 0.339 0.000 0.264 1566 G C -0.287 174.599 174.900 -0.023 0.000 0.975 1566 G CA 0.627 45.725 45.100 -0.003 0.000 0.642 1566 G HN 0.705 nan 8.290 nan 0.000 0.536 1567 E N -0.578 119.609 120.200 -0.023 0.000 2.214 1567 E HA 0.621 5.175 4.350 0.339 0.000 0.274 1567 E C -0.438 176.028 176.600 -0.224 0.000 0.977 1567 E CA -1.048 55.272 56.400 -0.134 0.000 0.827 1567 E CB 2.126 31.728 29.700 -0.163 0.000 1.130 1567 E HN 0.174 nan 8.360 nan 0.000 0.394 1568 L N 2.982 124.005 121.223 -0.332 0.000 2.289 1568 L HA 0.332 4.876 4.340 0.339 0.000 0.285 1568 L C -1.648 174.895 176.870 -0.545 0.000 1.049 1568 L CA -0.164 54.480 54.840 -0.326 0.000 0.804 1568 L CB 0.166 42.059 42.059 -0.276 0.000 1.195 1568 L HN 0.407 nan 8.230 nan 0.000 0.428 1569 Y N 4.004 124.304 120.300 -0.001 0.000 2.446 1569 Y HA 0.501 5.255 4.550 0.339 0.000 0.345 1569 Y C -0.975 175.094 175.900 0.283 0.000 0.984 1569 Y CA -0.403 57.822 58.100 0.208 0.000 1.058 1569 Y CB 1.530 40.130 38.460 0.234 0.000 1.220 1569 Y HN 0.442 nan 8.280 nan 0.000 0.455 1570 Y N 0.630 121.277 120.300 0.579 0.000 2.342 1570 Y HA 0.408 5.168 4.550 0.349 0.000 0.334 1570 Y C 0.301 176.324 175.900 0.206 0.000 1.067 1570 Y CA -0.602 57.727 58.100 0.381 0.000 1.128 1570 Y CB 2.034 40.643 38.460 0.248 0.000 1.200 1570 Y HN 0.488 nan 8.280 nan 0.000 0.464 1571 S N 4.564 120.190 115.700 -0.124 0.000 2.422 1571 S HA 0.618 5.291 4.470 0.339 0.000 0.298 1571 S C -0.858 173.615 174.600 -0.211 0.000 1.118 1571 S CA -0.413 57.390 58.200 -0.662 0.000 1.083 1571 S CB -0.413 62.065 63.200 -1.204 0.000 0.971 1571 S HN 0.544 nan 8.310 nan 0.000 0.478 1572 I N 3.811 124.341 120.570 -0.066 0.000 2.474 1572 I HA 0.447 4.820 4.170 0.339 0.000 0.294 1572 I C 0.060 176.160 176.117 -0.029 0.000 1.005 1572 I CA -0.603 60.684 61.300 -0.022 0.000 1.113 1572 I CB 2.012 39.994 38.000 -0.031 0.000 1.289 1572 I HN 0.589 nan 8.210 nan 0.000 0.436 1573 E N 6.329 126.497 120.200 -0.053 0.000 2.179 1573 E HA 0.419 4.972 4.350 0.339 0.000 0.275 1573 E C -1.088 175.497 176.600 -0.024 0.000 0.945 1573 E CA -0.795 55.578 56.400 -0.044 0.000 0.792 1573 E CB 1.612 31.277 29.700 -0.058 0.000 1.125 1573 E HN 0.421 nan 8.360 nan 0.000 0.397 1574 K N 3.694 124.089 120.400 -0.009 0.000 2.565 1574 K HA 0.142 4.665 4.320 0.339 0.000 0.249 1574 K C -0.955 175.642 176.600 -0.005 0.000 0.958 1574 K CA -0.273 56.012 56.287 -0.003 0.000 0.806 1574 K CB 0.931 33.441 32.500 0.016 0.000 1.194 1574 K HN 0.696 nan 8.250 nan 0.000 0.434 1575 E N 2.223 122.418 120.200 -0.008 0.000 2.694 1575 E HA -0.241 4.312 4.350 0.339 0.000 0.272 1575 E C 0.458 177.051 176.600 -0.011 0.000 1.040 1575 E CA 0.709 57.104 56.400 -0.008 0.000 0.809 1575 E CB -1.399 28.298 29.700 -0.004 0.000 1.389 1575 E HN 1.186 nan 8.360 nan 0.000 0.413 1576 G N 0.137 108.927 108.800 -0.016 0.000 2.184 1576 G HA2 -0.399 3.764 3.960 0.339 0.000 0.264 1576 G HA3 -0.399 3.764 3.960 0.339 0.000 0.264 1576 G C 0.088 174.975 174.900 -0.022 0.000 0.975 1576 G CA 1.199 46.287 45.100 -0.019 0.000 0.642 1576 G HN 0.515 nan 8.290 nan 0.000 0.536 1577 Q N -0.205 119.582 119.800 -0.020 0.000 2.377 1577 Q HA 0.787 5.331 4.340 0.339 0.000 0.271 1577 Q C -0.143 175.836 176.000 -0.035 0.000 1.077 1577 Q CA -1.030 54.758 55.803 -0.025 0.000 0.820 1577 Q CB 1.196 29.924 28.738 -0.016 0.000 1.347 1577 Q HN 0.383 nan 8.270 nan 0.000 0.444 1578 R N 1.878 122.341 120.500 -0.062 0.000 2.474 1578 R HA 0.565 5.108 4.340 0.339 0.000 0.295 1578 R C -0.882 175.339 176.300 -0.131 0.000 0.980 1578 R CA -0.910 55.120 56.100 -0.117 0.000 0.934 1578 R CB 1.645 31.828 30.300 -0.196 0.000 1.101 1578 R HN 0.689 nan 8.270 nan 0.000 0.469 1579 K N 2.160 122.482 120.400 -0.130 0.000 2.464 1579 K HA 0.295 4.818 4.320 0.339 0.000 0.253 1579 K C -1.391 175.084 176.600 -0.209 0.000 0.933 1579 K CA -0.704 55.501 56.287 -0.137 0.000 0.801 1579 K CB 1.343 33.797 32.500 -0.077 0.000 1.271 1579 K HN 0.377 nan 8.250 nan 0.000 0.430 1580 W N 2.519 123.771 121.300 -0.080 0.000 2.261 1580 W HA 0.319 5.183 4.660 0.339 0.000 0.323 1580 W C -0.580 175.842 176.519 -0.161 0.000 1.243 1580 W CA 0.066 57.417 57.345 0.009 0.000 1.210 1580 W CB 0.515 29.973 29.460 -0.004 0.000 1.149 1580 W HN 0.365 nan 8.180 nan 0.000 0.562 1581 Y N 1.320 121.905 120.300 0.475 0.000 2.442 1581 Y HA 0.301 5.060 4.550 0.348 0.000 0.344 1581 Y C 0.267 176.443 175.900 0.461 0.000 0.976 1581 Y CA -1.786 56.543 58.100 0.381 0.000 1.040 1581 Y CB 1.455 40.056 38.460 0.235 0.000 1.228 1581 Y HN 0.202 nan 8.280 nan 0.000 0.451 1582 K N 2.179 122.864 120.400 0.476 0.000 2.469 1582 K HA 0.038 4.561 4.320 0.339 0.000 0.274 1582 K C 1.270 178.034 176.600 0.274 0.000 0.983 1582 K CA -0.300 56.134 56.287 0.244 0.000 0.974 1582 K CB 0.827 33.418 32.500 0.151 0.000 0.913 1582 K HN 0.756 nan 8.250 nan 0.000 0.493 1583 R N 2.254 122.857 120.500 0.170 0.000 2.165 1583 R HA -0.245 4.298 4.340 0.339 0.000 0.254 1583 R C 1.784 178.196 176.300 0.187 0.000 1.153 1583 R CA 2.048 58.306 56.100 0.262 0.000 0.971 1583 R CB -0.102 30.273 30.300 0.126 0.000 0.878 1583 R HN 0.662 nan 8.270 nan 0.000 0.449 1584 M N -0.560 119.117 119.600 0.128 0.000 2.659 1584 M HA 0.015 4.699 4.480 0.339 0.000 0.243 1584 M C 1.049 177.408 176.300 0.099 0.000 1.111 1584 M CA 0.841 56.206 55.300 0.108 0.000 1.070 1584 M CB 0.450 33.099 32.600 0.082 0.000 1.525 1584 M HN 0.262 nan 8.290 nan 0.000 0.517 1585 A N -0.351 122.544 122.820 0.125 0.000 2.423 1585 A HA 0.390 4.913 4.320 0.339 0.000 0.246 1585 A C -0.030 177.538 177.584 -0.026 0.000 1.278 1585 A CA -0.166 51.934 52.037 0.104 0.000 0.903 1585 A CB 0.271 19.441 19.000 0.284 0.000 0.997 1585 A HN 0.178 nan 8.150 nan 0.000 0.510 1586 V N 2.226 122.106 119.914 -0.056 0.000 2.443 1586 V HA 0.503 4.826 4.120 0.339 0.000 0.293 1586 V C -0.262 175.730 176.094 -0.171 0.000 1.021 1586 V CA -0.481 61.684 62.300 -0.226 0.000 0.848 1586 V CB 1.114 32.639 31.823 -0.496 0.000 0.998 1586 V HN 0.485 nan 8.190 nan 0.000 0.424 1587 I N 2.535 123.011 120.570 -0.156 0.000 3.294 1587 I HA 0.767 5.141 4.170 0.339 0.000 0.311 1587 I C -1.473 174.579 176.117 -0.109 0.000 1.111 1587 I CA -1.296 59.908 61.300 -0.159 0.000 0.976 1587 I CB 2.643 40.483 38.000 -0.267 0.000 1.260 1587 I HN 0.357 nan 8.210 nan 0.000 0.474 1588 L N 2.302 123.481 121.223 -0.073 0.000 2.381 1588 L HA 0.455 4.998 4.340 0.339 0.000 0.274 1588 L C 0.394 177.209 176.870 -0.092 0.000 0.988 1588 L CA -0.663 54.121 54.840 -0.094 0.000 0.824 1588 L CB 1.932 43.868 42.059 -0.205 0.000 1.263 1588 L HN 0.898 nan 8.230 nan 0.000 0.410 1589 S N 1.795 117.319 115.700 -0.294 0.000 2.617 1589 S HA 0.115 4.789 4.470 0.339 0.000 0.255 1589 S C 0.933 175.294 174.600 -0.398 0.000 1.318 1589 S CA -0.455 57.225 58.200 -0.865 0.000 0.978 1589 S CB 0.865 63.703 63.200 -0.604 0.000 0.961 1589 S HN 0.600 nan 8.310 nan 0.000 0.582 1590 L N 0.754 121.751 121.223 -0.378 0.000 2.046 1590 L HA -0.034 4.509 4.340 0.339 0.000 0.208 1590 L C 2.647 179.504 176.870 -0.021 0.000 1.077 1590 L CA 2.366 57.196 54.840 -0.017 0.000 0.747 1590 L CB -1.150 40.873 42.059 -0.059 0.000 0.896 1590 L HN 1.001 nan 8.230 nan 0.000 0.432 1591 E N -0.905 119.227 120.200 -0.113 0.000 2.038 1591 E HA -0.311 4.243 4.350 0.339 0.000 0.195 1591 E C 2.115 178.642 176.600 -0.121 0.000 1.000 1591 E CA 1.847 58.192 56.400 -0.092 0.000 0.803 1591 E CB -0.179 29.466 29.700 -0.092 0.000 0.750 1591 E HN 0.691 nan 8.360 nan 0.000 0.448 1592 Q N -0.467 119.235 119.800 -0.163 0.000 2.061 1592 Q HA -0.132 4.411 4.340 0.339 0.000 0.204 1592 Q C 2.263 178.080 176.000 -0.305 0.000 0.984 1592 Q CA 1.430 57.116 55.803 -0.195 0.000 0.846 1592 Q CB -0.306 28.322 28.738 -0.184 0.000 0.902 1592 Q HN 0.428 nan 8.270 nan 0.000 0.421 1593 G N 0.792 109.298 108.800 -0.491 0.000 2.408 1593 G HA2 -0.250 3.914 3.960 0.339 0.000 0.217 1593 G HA3 -0.250 3.914 3.960 0.339 0.000 0.217 1593 G C 1.268 175.771 174.900 -0.662 0.000 1.150 1593 G CA 0.672 45.125 45.100 -1.079 0.000 0.776 1593 G HN 0.210 nan 8.290 nan 0.000 0.542 1594 N N 0.480 119.011 118.700 -0.281 0.000 2.289 1594 N HA -0.026 4.917 4.740 0.339 0.000 0.184 1594 N C 2.175 177.630 175.510 -0.091 0.000 1.016 1594 N CA 0.351 53.353 53.050 -0.081 0.000 0.872 1594 N CB -0.230 38.260 38.487 0.006 0.000 0.973 1594 N HN 0.303 nan 8.380 nan 0.000 0.433 1595 R N -0.320 120.108 120.500 -0.120 0.000 2.280 1595 R HA 0.035 4.578 4.340 0.339 0.000 0.207 1595 R C 0.388 176.655 176.300 -0.055 0.000 1.043 1595 R CA 0.536 56.590 56.100 -0.075 0.000 1.006 1595 R CB 0.139 30.393 30.300 -0.077 0.000 0.885 1595 R HN 0.111 nan 8.270 nan 0.000 0.467 1596 L N -1.017 120.155 121.223 -0.084 0.000 2.766 1596 L HA 0.195 4.739 4.340 0.339 0.000 0.242 1596 L C 1.707 178.610 176.870 0.056 0.000 1.136 1596 L CA 0.630 55.487 54.840 0.028 0.000 0.933 1596 L CB -0.099 41.955 42.059 -0.008 0.000 1.241 1596 L HN -0.119 nan 8.230 nan 0.000 0.522 1597 R N 0.349 120.845 120.500 -0.007 0.000 2.073 1597 R HA -0.200 4.344 4.340 0.339 0.000 0.234 1597 R C 2.075 178.379 176.300 0.006 0.000 1.134 1597 R CA 1.791 57.906 56.100 0.024 0.000 0.952 1597 R CB -0.134 30.190 30.300 0.040 0.000 0.850 1597 R HN 0.394 nan 8.270 nan 0.000 0.433 1598 E N 0.553 120.743 120.200 -0.016 0.000 2.085 1598 E HA -0.289 4.264 4.350 0.339 0.000 0.194 1598 E C 2.071 178.617 176.600 -0.092 0.000 0.994 1598 E CA 1.510 57.886 56.400 -0.040 0.000 0.801 1598 E CB 0.061 29.738 29.700 -0.039 0.000 0.743 1598 E HN 0.323 nan 8.360 nan 0.000 0.453 1599 Q N -1.273 118.432 119.800 -0.159 0.000 2.123 1599 Q HA -0.127 4.416 4.340 0.339 0.000 0.199 1599 Q C 0.879 176.571 176.000 -0.514 0.000 0.966 1599 Q CA 1.364 56.932 55.803 -0.392 0.000 0.845 1599 Q CB 0.158 28.547 28.738 -0.581 0.000 0.907 1599 Q HN 0.454 nan 8.270 nan 0.000 0.439 1600 Y N -1.528 118.746 120.300 -0.043 0.000 2.453 1600 Y HA 0.351 5.104 4.550 0.338 0.000 0.247 1600 Y C 0.857 176.717 175.900 -0.066 0.000 1.124 1600 Y CA -0.301 57.767 58.100 -0.053 0.000 1.243 1600 Y CB 0.803 39.226 38.460 -0.060 0.000 1.213 1600 Y HN 0.030 nan 8.280 nan 0.000 0.523 1601 G N 0.331 109.164 108.800 0.055 0.000 2.503 1601 G HA2 0.352 4.516 3.960 0.339 0.000 0.257 1601 G HA3 0.352 4.516 3.960 0.339 0.000 0.257 1601 G C -0.169 174.712 174.900 -0.031 0.000 1.214 1601 G CA -0.342 44.776 45.100 0.029 0.000 0.839 1601 G HN 0.157 nan 8.290 nan 0.000 0.559 1602 L N 2.210 123.381 121.223 -0.087 0.000 2.851 1602 L HA 0.280 4.823 4.340 0.339 0.000 0.237 1602 L C 1.640 178.506 176.870 -0.007 0.000 1.257 1602 L CA -0.113 54.630 54.840 -0.162 0.000 1.061 1602 L CB -0.157 41.620 42.059 -0.470 0.000 1.372 1602 L HN 0.574 nan 8.230 nan 0.000 0.493 1603 G N 0.000 108.820 108.800 0.033 0.000 5.446 1603 G HA2 0.000 4.163 3.960 0.339 0.000 0.244 1603 G HA3 0.000 4.163 3.960 0.339 0.000 0.244 1603 G CA 0.000 45.142 45.100 0.070 0.000 0.502 1603 G HN 0.000 nan 8.290 nan 0.000 0.925