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_F 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 0.000 174.356 174.600 -0.407 0.000 1.055 1485 S CA 0.000 57.946 58.200 -0.423 0.000 1.107 1485 S CB 0.000 62.974 63.200 -0.376 0.000 0.593 1486 F N 0.540 120.508 119.950 0.030 0.000 2.294 1486 F HA 0.639 5.171 4.527 0.008 0.000 0.319 1486 F C 1.109 176.932 175.800 0.038 0.000 1.107 1486 F CA -1.338 56.702 58.000 0.067 0.000 1.094 1486 F CB 0.236 39.270 39.000 0.056 0.000 1.508 1486 F HN 0.140 nan 8.300 nan 0.000 0.506 1487 V N 1.021 121.117 119.914 0.303 0.000 2.694 1487 V HA 0.258 4.383 4.120 0.008 0.000 0.306 1487 V C 0.958 177.112 176.094 0.099 0.000 1.054 1487 V CA 1.405 63.801 62.300 0.160 0.000 1.161 1487 V CB 0.003 31.903 31.823 0.128 0.000 0.916 1487 V HN 1.019 nan 8.190 nan 0.000 0.490 1488 G N 3.620 112.451 108.800 0.053 0.000 2.241 1488 G HA2 -0.199 3.766 3.960 0.008 0.000 0.244 1488 G HA3 -0.199 3.766 3.960 0.008 0.000 0.244 1488 G C -0.158 174.751 174.900 0.015 0.000 0.998 1488 G CA -0.127 44.989 45.100 0.027 0.000 0.621 1488 G HN 0.546 nan 8.290 nan 0.000 0.519 1489 L N 1.200 122.434 121.223 0.018 0.000 2.416 1489 L HA 0.594 4.939 4.340 0.008 0.000 0.272 1489 L C 1.121 177.978 176.870 -0.022 0.000 1.161 1489 L CA -0.212 54.629 54.840 0.002 0.000 0.845 1489 L CB 0.686 42.745 42.059 0.001 0.000 1.119 1489 L HN 0.281 nan 8.230 nan 0.000 0.464 1490 R N 1.825 122.317 120.500 -0.013 0.000 2.491 1490 R HA 0.555 4.900 4.340 0.008 0.000 0.283 1490 R C -0.744 175.547 176.300 -0.014 0.000 1.072 1490 R CA 0.010 56.102 56.100 -0.014 0.000 1.048 1490 R CB 0.591 30.892 30.300 0.001 0.000 0.983 1490 R HN 0.527 nan 8.270 nan 0.000 0.450 1491 V N -0.186 119.720 119.914 -0.013 0.000 3.202 1491 V HA 0.708 4.833 4.120 0.008 0.000 0.306 1491 V C -1.236 174.898 176.094 0.067 0.000 1.283 1491 V CA -0.978 61.325 62.300 0.006 0.000 1.065 1491 V CB 2.443 34.250 31.823 -0.027 0.000 1.079 1491 V HN 0.302 nan 8.190 nan 0.000 0.448 1492 V N 1.186 121.168 119.914 0.115 0.000 2.443 1492 V HA 0.946 5.070 4.120 0.008 0.000 0.293 1492 V C 0.268 176.586 176.094 0.374 0.000 1.021 1492 V CA 0.371 62.805 62.300 0.223 0.000 0.848 1492 V CB 0.791 32.689 31.823 0.125 0.000 0.998 1492 V HN 1.575 nan 8.190 nan 0.000 0.424 1493 A N 4.829 127.955 122.820 0.510 0.000 2.515 1493 A HA 0.962 5.287 4.320 0.008 0.000 0.296 1493 A C -0.853 176.967 177.584 0.394 0.000 1.094 1493 A CA -0.978 51.366 52.037 0.511 0.000 0.718 1493 A CB 2.059 21.302 19.000 0.406 0.000 1.307 1493 A HN 0.911 nan 8.150 nan 0.000 0.408 1494 K N 0.741 121.065 120.400 -0.126 0.000 2.235 1494 K HA 0.491 4.816 4.320 0.008 0.000 0.266 1494 K C -0.025 176.526 176.600 -0.082 0.000 0.980 1494 K CA -0.438 55.613 56.287 -0.393 0.000 0.849 1494 K CB 0.917 32.771 32.500 -1.076 0.000 1.098 1494 K HN 0.890 nan 8.250 nan 0.000 0.445 1495 W N 1.944 123.250 121.300 0.009 0.000 3.132 1495 W HA 0.235 4.899 4.660 0.007 0.000 0.364 1495 W C -0.925 175.612 176.519 0.030 0.000 1.129 1495 W CA -0.702 56.680 57.345 0.060 0.000 1.815 1495 W CB -0.450 29.060 29.460 0.084 0.000 1.099 1495 W HN 0.530 nan 8.180 nan 0.000 0.605 1496 S N 0.817 116.339 115.700 -0.297 0.000 2.536 1496 S HA 0.461 4.936 4.470 0.008 0.000 0.287 1496 S C -0.045 174.438 174.600 -0.194 0.000 1.101 1496 S CA -0.559 57.519 58.200 -0.205 0.000 0.950 1496 S CB 1.788 64.696 63.200 -0.486 0.000 1.056 1496 S HN 0.176 nan 8.310 nan 0.000 0.481 1497 S N 1.913 117.559 115.700 -0.090 0.000 2.558 1497 S HA 0.144 4.618 4.470 0.008 0.000 0.293 1497 S C 0.612 175.128 174.600 -0.139 0.000 1.292 1497 S CA 0.199 58.344 58.200 -0.091 0.000 1.063 1497 S CB -0.695 62.479 63.200 -0.044 0.000 0.831 1497 S HN 2.124 nan 8.310 nan 0.000 0.499 1498 N N -0.234 118.375 118.700 -0.153 0.000 2.710 1498 N HA -0.127 4.617 4.740 0.008 0.000 0.249 1498 N C -0.077 175.291 175.510 -0.238 0.000 1.059 1498 N CA 1.195 54.139 53.050 -0.175 0.000 0.720 1498 N CB -1.771 36.642 38.487 -0.122 0.000 0.983 1498 N HN 1.051 nan 8.380 nan 0.000 0.544 1499 G N -2.462 106.147 108.800 -0.317 0.000 2.601 1499 G HA2 0.614 4.578 3.960 0.008 0.000 0.317 1499 G HA3 0.614 4.578 3.960 0.008 0.000 0.317 1499 G C -0.656 174.017 174.900 -0.379 0.000 1.246 1499 G CA -0.907 43.987 45.100 -0.343 0.000 1.012 1499 G HN 0.174 nan 8.290 nan 0.000 0.494 1500 Y N -1.252 118.806 120.300 -0.404 0.000 2.282 1500 Y HA 0.504 5.059 4.550 0.009 0.000 0.335 1500 Y C 0.089 175.617 175.900 -0.619 0.000 1.335 1500 Y CA -0.055 57.769 58.100 -0.459 0.000 1.529 1500 Y CB 0.727 38.815 38.460 -0.620 0.000 1.429 1500 Y HN 0.246 nan 8.280 nan 0.000 0.563 1501 F N 0.545 120.330 119.950 -0.276 0.000 2.410 1501 F HA 0.362 4.893 4.527 0.007 0.000 0.349 1501 F C -0.815 174.843 175.800 -0.237 0.000 1.117 1501 F CA -0.843 57.073 58.000 -0.140 0.000 1.104 1501 F CB 0.207 39.182 39.000 -0.041 0.000 1.122 1501 F HN 0.225 nan 8.300 nan 0.000 0.483 1502 Y N 0.348 120.880 120.300 0.387 0.000 2.509 1502 Y HA 0.364 4.918 4.550 0.007 0.000 0.341 1502 Y C 0.361 176.541 175.900 0.468 0.000 1.038 1502 Y CA -1.169 57.165 58.100 0.389 0.000 1.089 1502 Y CB 1.782 40.471 38.460 0.382 0.000 1.241 1502 Y HN 0.473 nan 8.280 nan 0.000 0.468 1503 S N 0.995 116.993 115.700 0.496 0.000 2.537 1503 S HA 0.576 5.051 4.470 0.008 0.000 0.286 1503 S C 0.112 174.900 174.600 0.313 0.000 1.299 1503 S CA 0.437 58.833 58.200 0.326 0.000 1.067 1503 S CB -0.388 62.959 63.200 0.245 0.000 0.864 1503 S HN 0.969 nan 8.310 nan 0.000 0.494 1504 G N 3.034 111.895 108.800 0.102 0.000 2.706 1504 G HA2 0.582 4.546 3.960 0.008 0.000 0.307 1504 G HA3 0.582 4.546 3.960 0.008 0.000 0.307 1504 G C -1.751 173.068 174.900 -0.136 0.000 1.307 1504 G CA -0.826 44.191 45.100 -0.139 0.000 0.790 1504 G HN 0.768 nan 8.290 nan 0.000 0.503 1505 K N 0.025 120.298 120.400 -0.212 0.000 2.513 1505 K HA 0.525 4.850 4.320 0.008 0.000 0.251 1505 K C -0.526 175.988 176.600 -0.144 0.000 0.939 1505 K CA -0.730 55.482 56.287 -0.126 0.000 0.793 1505 K CB 1.467 33.920 32.500 -0.078 0.000 1.241 1505 K HN 0.288 nan 8.250 nan 0.000 0.431 1506 I N 4.286 124.798 120.570 -0.096 0.000 2.581 1506 I HA -0.028 4.147 4.170 0.008 0.000 0.285 1506 I C 1.096 177.206 176.117 -0.013 0.000 1.129 1506 I CA 0.511 61.774 61.300 -0.061 0.000 1.397 1506 I CB 0.858 38.825 38.000 -0.055 0.000 1.399 1506 I HN 0.878 nan 8.210 nan 0.000 0.537 1507 T N 6.546 121.095 114.554 -0.007 0.000 3.031 1507 T HA 0.105 4.460 4.350 0.008 0.000 0.254 1507 T C 0.816 175.541 174.700 0.041 0.000 1.060 1507 T CA 0.645 62.746 62.100 0.002 0.000 1.135 1507 T CB 0.333 69.183 68.868 -0.030 0.000 0.896 1507 T HN 0.619 nan 8.240 nan 0.000 0.472 1508 R N 0.523 121.071 120.500 0.079 0.000 2.664 1508 R HA 0.190 4.535 4.340 0.008 0.000 0.266 1508 R C -2.328 174.049 176.300 0.129 0.000 1.046 1508 R CA -0.579 55.575 56.100 0.089 0.000 0.885 1508 R CB 1.254 31.577 30.300 0.039 0.000 1.254 1508 R HN 0.016 nan 8.270 nan 0.000 0.465 1509 D N 3.157 123.614 120.400 0.095 0.000 2.380 1509 D HA 0.147 4.792 4.640 0.008 0.000 0.230 1509 D C 0.562 176.797 176.300 -0.109 0.000 1.154 1509 D CA -0.052 53.925 54.000 -0.038 0.000 0.859 1509 D CB 1.660 42.468 40.800 0.013 0.000 1.045 1509 D HN 0.312 nan 8.370 nan 0.000 0.495 1510 V N 3.147 122.961 119.914 -0.168 0.000 3.573 1510 V HA 0.185 4.309 4.120 0.008 0.000 0.270 1510 V C 1.346 177.360 176.094 -0.132 0.000 1.221 1510 V CA 0.716 62.950 62.300 -0.110 0.000 1.163 1510 V CB -1.052 30.728 31.823 -0.072 0.000 0.847 1510 V HN 0.884 nan 8.190 nan 0.000 0.468 1511 G N -0.009 108.664 108.800 -0.213 0.000 2.819 1511 G HA2 0.234 4.199 3.960 0.008 0.000 0.682 1511 G HA3 0.234 4.199 3.960 0.008 0.000 0.682 1511 G C 0.356 175.171 174.900 -0.141 0.000 1.481 1511 G CA -0.545 44.456 45.100 -0.164 0.000 0.904 1511 G HN 1.769 nan 8.290 nan 0.000 0.563 1512 A N -0.723 122.035 122.820 -0.103 0.000 2.996 1512 A HA 0.417 4.741 4.320 0.008 0.000 0.257 1512 A C 2.327 179.872 177.584 -0.066 0.000 1.394 1512 A CA 1.291 53.289 52.037 -0.064 0.000 0.820 1512 A CB -1.583 17.392 19.000 -0.043 0.000 1.054 1512 A HN 3.398 nan 8.150 nan 0.000 0.619 1513 G N -1.908 106.829 108.800 -0.106 0.000 2.155 1513 G HA2 -0.296 3.668 3.960 0.008 0.000 0.257 1513 G HA3 -0.296 3.668 3.960 0.008 0.000 0.257 1513 G C 0.066 174.935 174.900 -0.051 0.000 0.983 1513 G CA 1.389 46.457 45.100 -0.054 0.000 0.676 1513 G HN 1.187 nan 8.290 nan 0.000 0.528 1514 K N -0.818 119.469 120.400 -0.187 0.000 2.203 1514 K HA 0.701 5.026 4.320 0.008 0.000 0.251 1514 K C -1.011 175.400 176.600 -0.315 0.000 0.944 1514 K CA -0.785 55.449 56.287 -0.089 0.000 0.829 1514 K CB 1.427 33.910 32.500 -0.027 0.000 1.125 1514 K HN 0.140 nan 8.250 nan 0.000 0.430 1515 Y N 0.363 120.679 120.300 0.027 0.000 2.512 1515 Y HA 0.307 4.862 4.550 0.008 0.000 0.348 1515 Y C -0.226 175.678 175.900 0.007 0.000 0.990 1515 Y CA -1.004 57.104 58.100 0.014 0.000 1.033 1515 Y CB 1.700 40.165 38.460 0.008 0.000 1.259 1515 Y HN 0.340 nan 8.280 nan 0.000 0.461 1516 K N 3.305 123.785 120.400 0.132 0.000 2.227 1516 K HA 0.608 4.932 4.320 0.008 0.000 0.280 1516 K C -1.429 175.180 176.600 0.015 0.000 1.041 1516 K CA -0.192 56.125 56.287 0.049 0.000 0.905 1516 K CB 0.461 32.966 32.500 0.008 0.000 1.068 1516 K HN 0.686 nan 8.250 nan 0.000 0.470 1517 L N 4.323 125.515 121.223 -0.052 0.000 2.333 1517 L HA 0.517 4.861 4.340 0.008 0.000 0.269 1517 L C -0.884 175.824 176.870 -0.270 0.000 1.010 1517 L CA -1.449 53.264 54.840 -0.211 0.000 0.818 1517 L CB 1.553 43.366 42.059 -0.409 0.000 1.306 1517 L HN 0.545 nan 8.230 nan 0.000 0.430 1518 L N 1.995 123.027 121.223 -0.318 0.000 2.353 1518 L HA 0.497 4.842 4.340 0.008 0.000 0.270 1518 L C -0.877 175.854 176.870 -0.231 0.000 1.003 1518 L CA 0.029 54.751 54.840 -0.197 0.000 0.862 1518 L CB 0.594 42.590 42.059 -0.104 0.000 1.221 1518 L HN 0.175 nan 8.230 nan 0.000 0.430 1519 F N 2.604 122.551 119.950 -0.004 0.000 2.459 1519 F HA 0.179 4.711 4.527 0.008 0.000 0.346 1519 F C 1.553 177.385 175.800 0.054 0.000 1.128 1519 F CA 0.027 58.069 58.000 0.071 0.000 1.268 1519 F CB 0.449 39.520 39.000 0.118 0.000 1.161 1519 F HN 0.529 nan 8.300 nan 0.000 0.583 1520 D N 0.691 121.233 120.400 0.236 0.000 2.172 1520 D HA -0.218 4.427 4.640 0.008 0.000 0.196 1520 D C 1.630 178.005 176.300 0.124 0.000 0.999 1520 D CA 1.753 55.841 54.000 0.146 0.000 0.856 1520 D CB -0.405 40.484 40.800 0.149 0.000 0.934 1520 D HN 0.590 nan 8.370 nan 0.000 0.453 1521 D N -1.115 119.373 120.400 0.147 0.000 2.352 1521 D HA 0.058 4.703 4.640 0.008 0.000 0.232 1521 D C 1.538 177.884 176.300 0.077 0.000 1.055 1521 D CA 0.913 54.963 54.000 0.082 0.000 0.891 1521 D CB -0.053 40.767 40.800 0.035 0.000 0.897 1521 D HN 0.298 nan 8.370 nan 0.000 0.529 1522 G N -0.221 108.641 108.800 0.104 0.000 2.258 1522 G HA2 -0.322 3.643 3.960 0.008 0.000 0.233 1522 G HA3 -0.322 3.643 3.960 0.008 0.000 0.233 1522 G C 0.021 174.984 174.900 0.106 0.000 1.006 1522 G CA 0.086 45.233 45.100 0.079 0.000 0.620 1522 G HN 0.440 nan 8.290 nan 0.000 0.511 1523 Y N 2.310 122.593 120.300 -0.029 0.000 2.578 1523 Y HA 0.536 5.091 4.550 0.009 0.000 0.339 1523 Y C 0.366 176.279 175.900 0.022 0.000 1.231 1523 Y CA 0.210 58.245 58.100 -0.109 0.000 1.461 1523 Y CB 0.675 38.916 38.460 -0.365 0.000 1.323 1523 Y HN 0.378 nan 8.280 nan 0.000 0.590 1524 E N 4.174 123.904 120.200 -0.783 0.000 2.308 1524 E HA 0.651 5.005 4.350 0.008 0.000 0.275 1524 E C -1.708 174.424 176.600 -0.781 0.000 0.890 1524 E CA -0.678 55.388 56.400 -0.556 0.000 0.754 1524 E CB 1.046 30.595 29.700 -0.251 0.000 1.207 1524 E HN 0.893 nan 8.360 nan 0.000 0.426 1525 C N 1.062 120.108 119.300 -0.425 0.000 3.231 1525 C HA 0.511 4.976 4.460 0.008 0.000 0.343 1525 C C -1.386 173.588 174.990 -0.026 0.000 1.349 1525 C CA -1.084 57.784 59.018 -0.249 0.000 1.209 1525 C CB 0.641 28.205 27.740 -0.294 0.000 1.475 1525 C HN 0.670 nan 8.230 nan 0.000 0.460 1526 D N 0.899 121.315 120.400 0.026 0.000 2.302 1526 D HA 0.606 5.250 4.640 0.008 0.000 0.248 1526 D C -0.295 176.096 176.300 0.152 0.000 1.094 1526 D CA 0.123 54.170 54.000 0.079 0.000 0.897 1526 D CB 1.690 42.521 40.800 0.052 0.000 1.200 1526 D HN 0.632 nan 8.370 nan 0.000 0.429 1527 V N 2.539 122.567 119.914 0.190 0.000 2.709 1527 V HA 0.141 4.265 4.120 0.008 0.000 0.308 1527 V C -0.090 176.135 176.094 0.219 0.000 1.062 1527 V CA -1.048 61.391 62.300 0.231 0.000 0.901 1527 V CB 2.458 34.461 31.823 0.301 0.000 1.003 1527 V HN 0.400 nan 8.190 nan 0.000 0.425 1528 L N 3.522 124.851 121.223 0.176 0.000 2.499 1528 L HA 0.213 4.557 4.340 0.008 0.000 0.273 1528 L C 1.669 178.659 176.870 0.200 0.000 1.195 1528 L CA 1.303 56.239 54.840 0.160 0.000 0.882 1528 L CB 0.872 42.998 42.059 0.112 0.000 1.133 1528 L HN 0.929 nan 8.230 nan 0.000 0.483 1529 G N 5.223 114.179 108.800 0.260 0.000 2.503 1529 G HA2 -0.317 3.648 3.960 0.008 0.000 0.221 1529 G HA3 -0.317 3.648 3.960 0.008 0.000 0.221 1529 G C 1.333 176.323 174.900 0.150 0.000 1.131 1529 G CA 1.063 46.317 45.100 0.258 0.000 0.756 1529 G HN 0.860 nan 8.290 nan 0.000 0.572 1530 K N -0.242 120.239 120.400 0.135 0.000 2.442 1530 K HA -0.014 4.311 4.320 0.008 0.000 0.198 1530 K C 0.566 177.254 176.600 0.148 0.000 1.044 1530 K CA 1.367 57.724 56.287 0.117 0.000 0.948 1530 K CB 0.146 32.702 32.500 0.093 0.000 0.762 1530 K HN 0.079 nan 8.250 nan 0.000 0.472 1531 D N 0.955 121.448 120.400 0.155 0.000 2.463 1531 D HA 0.244 4.888 4.640 0.008 0.000 0.224 1531 D C -0.462 175.990 176.300 0.253 0.000 1.174 1531 D CA -0.001 54.103 54.000 0.174 0.000 0.829 1531 D CB 0.321 41.153 40.800 0.055 0.000 0.993 1531 D HN 0.241 nan 8.370 nan 0.000 0.497 1532 I N 1.551 122.256 120.570 0.224 0.000 2.410 1532 I HA 0.225 4.400 4.170 0.008 0.000 0.286 1532 I C -0.278 175.933 176.117 0.157 0.000 1.009 1532 I CA -0.602 60.808 61.300 0.184 0.000 1.111 1532 I CB 1.963 39.985 38.000 0.037 0.000 1.262 1532 I HN -0.365 nan 8.210 nan 0.000 0.443 1533 L N 6.882 128.215 121.223 0.182 0.000 2.260 1533 L HA 0.346 4.691 4.340 0.008 0.000 0.289 1533 L C 0.247 177.153 176.870 0.061 0.000 1.057 1533 L CA -0.342 54.553 54.840 0.093 0.000 0.811 1533 L CB 1.227 43.271 42.059 -0.025 0.000 1.184 1533 L HN 0.539 nan 8.230 nan 0.000 0.429 1534 L N 5.844 127.122 121.223 0.091 0.000 2.391 1534 L HA 0.222 4.567 4.340 0.008 0.000 0.249 1534 L C -0.484 176.454 176.870 0.113 0.000 1.308 1534 L CA -0.288 54.592 54.840 0.065 0.000 1.209 1534 L CB -0.390 41.691 42.059 0.037 0.000 1.401 1534 L HN 0.794 nan 8.230 nan 0.000 0.416 1535 C N -0.288 119.004 119.300 -0.014 0.000 2.608 1535 C HA 0.740 5.205 4.460 0.008 0.000 0.325 1535 C C -0.790 174.157 174.990 -0.071 0.000 1.147 1535 C CA -0.963 57.991 59.018 -0.106 0.000 1.359 1535 C CB 1.373 28.754 27.740 -0.600 0.000 1.912 1535 C HN 0.627 nan 8.230 nan 0.000 0.466 1536 D N 3.964 124.342 120.400 -0.036 0.000 2.616 1536 D HA 0.664 5.309 4.640 0.008 0.000 0.238 1536 D C -2.110 174.148 176.300 -0.069 0.000 1.354 1536 D CA -0.226 53.759 54.000 -0.025 0.000 0.970 1536 D CB 1.946 42.739 40.800 -0.012 0.000 1.369 1536 D HN 0.703 nan 8.370 nan 0.000 0.585 1537 P HA 0.514 nan 4.420 nan 0.000 0.301 1537 P C 0.164 177.492 177.300 0.045 0.000 1.309 1537 P CA -0.710 62.372 63.100 -0.031 0.000 0.782 1537 P CB 1.050 32.612 31.700 -0.230 0.000 1.282 1538 I N 0.831 121.538 120.570 0.230 0.000 2.752 1538 I HA -0.008 4.167 4.170 0.008 0.000 0.289 1538 I C -1.891 174.363 176.117 0.229 0.000 1.197 1538 I CA -1.311 60.041 61.300 0.086 0.000 1.432 1538 I CB -0.471 37.522 38.000 -0.012 0.000 1.359 1538 I HN 0.188 nan 8.210 nan 0.000 0.571 1539 P HA -0.022 nan 4.420 nan 0.000 0.265 1539 P C 0.924 178.325 177.300 0.169 0.000 1.187 1539 P CA 0.014 63.196 63.100 0.136 0.000 0.766 1539 P CB 0.546 32.276 31.700 0.050 0.000 0.820 1540 L N 1.790 123.129 121.223 0.195 0.000 2.030 1540 L HA -0.251 4.094 4.340 0.008 0.000 0.222 1540 L C 1.173 178.044 176.870 0.002 0.000 1.082 1540 L CA 1.804 56.669 54.840 0.043 0.000 0.785 1540 L CB -0.427 41.655 42.059 0.039 0.000 0.895 1540 L HN 0.484 nan 8.230 nan 0.000 0.439 1541 D N -0.622 119.789 120.400 0.018 0.000 2.460 1541 D HA 0.078 4.723 4.640 0.008 0.000 0.229 1541 D C 0.140 176.429 176.300 -0.019 0.000 1.170 1541 D CA 0.116 54.112 54.000 -0.007 0.000 0.827 1541 D CB 0.222 41.021 40.800 -0.001 0.000 0.973 1541 D HN 0.253 nan 8.370 nan 0.000 0.496 1542 T N 0.899 115.437 114.554 -0.026 0.000 2.919 1542 T HA 0.045 4.400 4.350 0.008 0.000 0.302 1542 T C 0.435 175.088 174.700 -0.078 0.000 1.031 1542 T CA -0.142 61.925 62.100 -0.055 0.000 1.127 1542 T CB 2.001 70.820 68.868 -0.082 0.000 0.952 1542 T HN 0.090 nan 8.240 nan 0.000 0.540 1543 E N 2.091 122.245 120.200 -0.077 0.000 2.259 1543 E HA 0.463 4.818 4.350 0.008 0.000 0.281 1543 E C -0.354 176.184 176.600 -0.105 0.000 1.027 1543 E CA -0.702 55.650 56.400 -0.080 0.000 0.838 1543 E CB 0.659 30.324 29.700 -0.058 0.000 1.066 1543 E HN 0.509 nan 8.360 nan 0.000 0.401 1544 V N 0.749 120.589 119.914 -0.124 0.000 3.105 1544 V HA 0.629 4.754 4.120 0.008 0.000 0.311 1544 V C -0.585 175.432 176.094 -0.127 0.000 1.287 1544 V CA -0.819 61.393 62.300 -0.147 0.000 1.066 1544 V CB 1.944 33.625 31.823 -0.236 0.000 1.105 1544 V HN 0.595 nan 8.190 nan 0.000 0.462 1545 T N 1.949 116.426 114.554 -0.129 0.000 2.791 1545 T HA 0.781 5.136 4.350 0.008 0.000 0.288 1545 T C -0.156 174.401 174.700 -0.238 0.000 0.999 1545 T CA 0.291 62.320 62.100 -0.117 0.000 0.952 1545 T CB 0.996 69.850 68.868 -0.022 0.000 0.938 1545 T HN 1.325 nan 8.240 nan 0.000 0.444 1546 A N 4.814 127.437 122.820 -0.329 0.000 2.253 1546 A HA 0.658 4.983 4.320 0.008 0.000 0.316 1546 A C 0.125 177.538 177.584 -0.285 0.000 1.327 1546 A CA -0.637 51.063 52.037 -0.560 0.000 0.917 1546 A CB -0.017 18.207 19.000 -1.295 0.000 1.162 1546 A HN 0.874 nan 8.150 nan 0.000 0.535 1547 L N 2.596 123.738 121.223 -0.135 0.000 2.417 1547 L HA 0.498 4.843 4.340 0.008 0.000 0.268 1547 L C 0.735 177.674 176.870 0.114 0.000 1.158 1547 L CA 0.098 54.902 54.840 -0.061 0.000 0.819 1547 L CB 1.081 43.091 42.059 -0.081 0.000 1.112 1547 L HN 0.880 nan 8.230 nan 0.000 0.458 1548 S N -0.027 115.669 115.700 -0.006 0.000 2.565 1548 S HA 0.254 4.728 4.470 0.008 0.000 0.269 1548 S C -0.939 173.591 174.600 -0.116 0.000 1.153 1548 S CA -1.146 57.062 58.200 0.014 0.000 0.835 1548 S CB 1.463 64.715 63.200 0.087 0.000 1.122 1548 S HN 0.618 nan 8.310 nan 0.000 0.462 1549 E N 0.925 121.072 120.200 -0.089 0.000 2.652 1549 E HA -0.007 4.348 4.350 0.008 0.000 0.255 1549 E C -0.467 176.039 176.600 -0.156 0.000 0.952 1549 E CA 0.901 57.230 56.400 -0.117 0.000 0.947 1549 E CB -0.215 29.451 29.700 -0.056 0.000 0.912 1549 E HN 0.545 nan 8.360 nan 0.000 0.489 1550 D N 3.128 123.377 120.400 -0.252 0.000 2.837 1550 D HA -0.176 4.469 4.640 0.008 0.000 0.230 1550 D C -0.953 175.179 176.300 -0.279 0.000 1.152 1550 D CA 1.031 54.902 54.000 -0.215 0.000 0.736 1550 D CB -0.461 40.332 40.800 -0.011 0.000 1.084 1550 D HN 0.494 nan 8.370 nan 0.000 0.429 1551 E N -0.321 119.557 120.200 -0.536 0.000 2.325 1551 E HA 0.209 4.564 4.350 0.008 0.000 0.248 1551 E C 0.108 176.396 176.600 -0.519 0.000 0.912 1551 E CA -0.466 55.745 56.400 -0.315 0.000 0.782 1551 E CB 0.789 30.409 29.700 -0.135 0.000 1.264 1551 E HN 0.208 nan 8.360 nan 0.000 0.417 1552 Y N 0.207 120.366 120.300 -0.235 0.000 2.444 1552 Y HA 0.211 4.764 4.550 0.005 0.000 0.249 1552 Y C 1.103 176.563 175.900 -0.733 0.000 1.134 1552 Y CA 0.008 57.770 58.100 -0.563 0.000 1.261 1552 Y CB 0.431 38.396 38.460 -0.824 0.000 1.143 1552 Y HN 0.341 nan 8.280 nan 0.000 0.523 1553 F N -1.196 118.837 119.950 0.137 0.000 2.817 1553 F HA 0.188 4.719 4.527 0.007 0.000 0.333 1553 F C 0.850 176.678 175.800 0.046 0.000 1.085 1553 F CA -0.945 57.124 58.000 0.114 0.000 1.170 1553 F CB -0.115 38.964 39.000 0.132 0.000 1.066 1553 F HN -0.257 nan 8.300 nan 0.000 0.564 1554 S N 1.829 117.611 115.700 0.136 0.000 2.555 1554 S HA 0.478 4.953 4.470 0.008 0.000 0.293 1554 S C 0.249 174.853 174.600 0.006 0.000 1.248 1554 S CA -0.343 57.897 58.200 0.067 0.000 1.096 1554 S CB 0.485 63.706 63.200 0.035 0.000 0.881 1554 S HN 0.269 nan 8.310 nan 0.000 0.498 1555 A N 3.528 126.358 122.820 0.016 0.000 2.252 1555 A HA 0.952 5.276 4.320 0.008 0.000 0.305 1555 A C 0.707 178.254 177.584 -0.061 0.000 1.097 1555 A CA -0.216 51.806 52.037 -0.025 0.000 0.849 1555 A CB 0.763 19.764 19.000 0.002 0.000 1.142 1555 A HN 1.732 nan 8.150 nan 0.000 0.499 1556 G N -1.945 106.802 108.800 -0.089 0.000 2.451 1556 G HA2 0.531 4.496 3.960 0.008 0.000 0.292 1556 G HA3 0.531 4.496 3.960 0.008 0.000 0.292 1556 G C -1.836 173.003 174.900 -0.101 0.000 1.427 1556 G CA -0.304 44.739 45.100 -0.095 0.000 0.792 1556 G HN 1.089 nan 8.290 nan 0.000 0.498 1557 V N 0.416 120.278 119.914 -0.088 0.000 2.495 1557 V HA 0.488 4.613 4.120 0.008 0.000 0.298 1557 V C 0.521 176.563 176.094 -0.086 0.000 1.031 1557 V CA -0.775 61.476 62.300 -0.081 0.000 0.871 1557 V CB 1.572 33.359 31.823 -0.059 0.000 0.988 1557 V HN 0.683 nan 8.190 nan 0.000 0.432 1558 V N 4.923 124.787 119.914 -0.084 0.000 2.599 1558 V HA 0.127 4.252 4.120 0.008 0.000 0.300 1558 V C 0.838 176.884 176.094 -0.079 0.000 1.034 1558 V CA 0.328 62.591 62.300 -0.062 0.000 1.115 1558 V CB 0.847 32.659 31.823 -0.020 0.000 0.934 1558 V HN 0.921 nan 8.190 nan 0.000 0.485 1559 K N 2.044 122.384 120.400 -0.101 0.000 2.477 1559 K HA 0.423 4.748 4.320 0.008 0.000 0.208 1559 K C 0.211 176.727 176.600 -0.139 0.000 1.117 1559 K CA 0.596 56.816 56.287 -0.112 0.000 1.039 1559 K CB 1.325 33.760 32.500 -0.108 0.000 0.937 1559 K HN 0.922 nan 8.250 nan 0.000 0.570 1560 G N -0.602 108.091 108.800 -0.178 0.000 2.632 1560 G HA2 0.376 4.341 3.960 0.008 0.000 0.292 1560 G HA3 0.376 4.341 3.960 0.008 0.000 0.292 1560 G C -1.971 172.842 174.900 -0.145 0.000 1.465 1560 G CA -0.657 44.357 45.100 -0.145 0.000 0.824 1560 G HN 0.064 nan 8.290 nan 0.000 0.509 1561 H N 1.008 120.186 119.070 0.179 0.000 2.609 1561 H HA 0.576 5.137 4.556 0.008 0.000 0.344 1561 H C -0.384 175.036 175.328 0.153 0.000 1.040 1561 H CA -0.529 55.583 56.048 0.106 0.000 1.216 1561 H CB 2.217 31.985 29.762 0.010 0.000 1.529 1561 H HN 0.279 nan 8.280 nan 0.000 0.519 1562 R N 1.944 122.610 120.500 0.276 0.000 2.628 1562 R HA 0.291 4.636 4.340 0.008 0.000 0.288 1562 R C -0.499 175.840 176.300 0.066 0.000 0.980 1562 R CA -0.793 55.367 56.100 0.099 0.000 0.891 1562 R CB 2.900 33.123 30.300 -0.128 0.000 1.188 1562 R HN 0.524 nan 8.270 nan 0.000 0.450 1563 K N 2.187 122.599 120.400 0.020 0.000 2.404 1563 K HA 0.166 4.491 4.320 0.008 0.000 0.257 1563 K C -0.757 175.844 176.600 0.002 0.000 1.026 1563 K CA -0.310 56.003 56.287 0.044 0.000 0.951 1563 K CB 0.850 33.360 32.500 0.015 0.000 1.203 1563 K HN 0.261 nan 8.250 nan 0.000 0.446 1564 E N 2.468 122.692 120.200 0.041 0.000 2.035 1564 E HA 0.036 4.391 4.350 0.008 0.000 0.271 1564 E C -0.543 176.082 176.600 0.041 0.000 0.953 1564 E CA -0.051 56.314 56.400 -0.057 0.000 0.777 1564 E CB 1.193 30.706 29.700 -0.312 0.000 1.104 1564 E HN 0.795 nan 8.360 nan 0.000 0.408 1565 S N 1.705 117.406 115.700 0.002 0.000 3.628 1565 S HA -0.231 4.244 4.470 0.008 0.000 0.373 1565 S C 0.951 175.568 174.600 0.028 0.000 0.968 1565 S CA 0.917 59.123 58.200 0.010 0.000 1.215 1565 S CB -2.160 61.041 63.200 0.002 0.000 0.912 1565 S HN 1.142 nan 8.310 nan 0.000 0.495 1566 G N -0.551 108.264 108.800 0.025 0.000 2.157 1566 G HA2 -0.209 3.755 3.960 0.008 0.000 0.248 1566 G HA3 -0.209 3.755 3.960 0.008 0.000 0.248 1566 G C -0.340 174.573 174.900 0.021 0.000 0.979 1566 G CA 0.296 45.406 45.100 0.017 0.000 0.650 1566 G HN 0.969 nan 8.290 nan 0.000 0.529 1567 E N -0.231 120.004 120.200 0.059 0.000 2.248 1567 E HA 0.534 4.889 4.350 0.008 0.000 0.267 1567 E C -0.476 176.150 176.600 0.043 0.000 0.877 1567 E CA -0.935 55.478 56.400 0.022 0.000 0.759 1567 E CB 2.398 32.109 29.700 0.018 0.000 1.182 1567 E HN 0.134 nan 8.360 nan 0.000 0.418 1568 L N 3.852 125.020 121.223 -0.091 0.000 2.305 1568 L HA 0.375 4.720 4.340 0.008 0.000 0.281 1568 L C -1.413 175.335 176.870 -0.203 0.000 1.085 1568 L CA -0.255 54.529 54.840 -0.093 0.000 0.813 1568 L CB 0.161 42.120 42.059 -0.168 0.000 1.157 1568 L HN 0.617 nan 8.230 nan 0.000 0.436 1569 Y N 3.406 123.672 120.300 -0.058 0.000 2.462 1569 Y HA 0.424 4.978 4.550 0.007 0.000 0.346 1569 Y C -0.772 175.257 175.900 0.216 0.000 0.976 1569 Y CA -0.578 57.593 58.100 0.119 0.000 1.044 1569 Y CB 1.754 40.249 38.460 0.059 0.000 1.230 1569 Y HN 0.364 nan 8.280 nan 0.000 0.455 1570 Y N 0.202 120.838 120.300 0.560 0.000 2.409 1570 Y HA 0.436 4.990 4.550 0.008 0.000 0.339 1570 Y C 0.215 176.346 175.900 0.384 0.000 1.033 1570 Y CA -0.736 57.618 58.100 0.423 0.000 1.094 1570 Y CB 2.166 40.770 38.460 0.240 0.000 1.210 1570 Y HN 0.463 nan 8.280 nan 0.000 0.456 1571 S N 4.539 120.351 115.700 0.188 0.000 2.404 1571 S HA 0.488 4.962 4.470 0.008 0.000 0.309 1571 S C -0.826 173.695 174.600 -0.131 0.000 1.076 1571 S CA -0.626 57.339 58.200 -0.392 0.000 1.095 1571 S CB -0.486 62.235 63.200 -0.797 0.000 0.972 1571 S HN 0.410 nan 8.310 nan 0.000 0.484 1572 I N 4.309 124.859 120.570 -0.033 0.000 2.336 1572 I HA 0.391 4.566 4.170 0.008 0.000 0.292 1572 I C 0.485 176.562 176.117 -0.066 0.000 0.991 1572 I CA -0.518 60.752 61.300 -0.050 0.000 1.227 1572 I CB 1.366 39.294 38.000 -0.120 0.000 1.366 1572 I HN 0.692 nan 8.210 nan 0.000 0.466 1573 E N 6.590 126.740 120.200 -0.083 0.000 2.175 1573 E HA 0.397 4.752 4.350 0.008 0.000 0.278 1573 E C -0.893 175.677 176.600 -0.050 0.000 0.969 1573 E CA -0.652 55.706 56.400 -0.069 0.000 0.796 1573 E CB 1.431 31.087 29.700 -0.073 0.000 1.104 1573 E HN 0.532 nan 8.360 nan 0.000 0.395 1574 K N 4.071 124.453 120.400 -0.031 0.000 2.615 1574 K HA 0.127 4.452 4.320 0.008 0.000 0.249 1574 K C -1.180 175.413 176.600 -0.012 0.000 0.977 1574 K CA -0.343 55.932 56.287 -0.020 0.000 0.833 1574 K CB 0.893 33.388 32.500 -0.008 0.000 1.208 1574 K HN 0.661 nan 8.250 nan 0.000 0.443 1575 E N 2.536 122.729 120.200 -0.013 0.000 2.271 1575 E HA -0.237 4.118 4.350 0.008 0.000 0.223 1575 E C 0.409 177.002 176.600 -0.012 0.000 1.223 1575 E CA 0.675 57.070 56.400 -0.009 0.000 0.704 1575 E CB -1.564 28.135 29.700 -0.002 0.000 1.194 1575 E HN 1.164 nan 8.360 nan 0.000 0.375 1576 G N -0.088 108.701 108.800 -0.018 0.000 2.168 1576 G HA2 -0.375 3.590 3.960 0.008 0.000 0.263 1576 G HA3 -0.375 3.590 3.960 0.008 0.000 0.263 1576 G C 0.098 174.982 174.900 -0.025 0.000 0.977 1576 G CA 1.037 46.125 45.100 -0.021 0.000 0.659 1576 G HN 0.387 nan 8.290 nan 0.000 0.533 1577 Q N -1.134 118.650 119.800 -0.027 0.000 2.421 1577 Q HA 0.684 5.029 4.340 0.008 0.000 0.280 1577 Q C -0.163 175.807 176.000 -0.051 0.000 1.085 1577 Q CA -0.949 54.833 55.803 -0.035 0.000 0.807 1577 Q CB 1.834 30.560 28.738 -0.020 0.000 1.405 1577 Q HN 0.374 nan 8.270 nan 0.000 0.419 1578 R N 1.041 121.490 120.500 -0.085 0.000 2.637 1578 R HA 0.611 4.956 4.340 0.008 0.000 0.291 1578 R C -0.831 175.367 176.300 -0.169 0.000 0.963 1578 R CA -0.768 55.246 56.100 -0.143 0.000 0.901 1578 R CB 1.917 32.074 30.300 -0.238 0.000 1.160 1578 R HN 0.355 nan 8.270 nan 0.000 0.457 1579 K N 1.167 121.485 120.400 -0.137 0.000 2.444 1579 K HA 0.374 4.699 4.320 0.008 0.000 0.252 1579 K C -1.256 175.251 176.600 -0.154 0.000 0.993 1579 K CA -0.781 55.431 56.287 -0.124 0.000 0.847 1579 K CB 1.925 34.426 32.500 0.001 0.000 1.340 1579 K HN 0.355 nan 8.250 nan 0.000 0.446 1580 W N 0.959 122.249 121.300 -0.017 0.000 2.438 1580 W HA 0.405 5.068 4.660 0.006 0.000 0.324 1580 W C -0.576 175.889 176.519 -0.090 0.000 1.119 1580 W CA -0.276 57.116 57.345 0.078 0.000 1.221 1580 W CB 0.752 30.251 29.460 0.064 0.000 1.253 1580 W HN 0.384 nan 8.180 nan 0.000 0.555 1581 Y N 1.998 122.596 120.300 0.496 0.000 2.477 1581 Y HA 0.311 4.866 4.550 0.008 0.000 0.347 1581 Y C 0.352 176.437 175.900 0.308 0.000 0.981 1581 Y CA -1.536 56.758 58.100 0.324 0.000 1.033 1581 Y CB 1.578 40.162 38.460 0.207 0.000 1.245 1581 Y HN 0.092 nan 8.280 nan 0.000 0.455 1582 K N 1.907 122.451 120.400 0.241 0.000 2.258 1582 K HA 0.134 4.459 4.320 0.008 0.000 0.264 1582 K C 1.144 177.827 176.600 0.139 0.000 1.007 1582 K CA -0.420 55.825 56.287 -0.070 0.000 0.941 1582 K CB 1.093 33.505 32.500 -0.148 0.000 0.966 1582 K HN 0.798 nan 8.250 nan 0.000 0.480 1583 R N 2.362 122.916 120.500 0.089 0.000 2.140 1583 R HA -0.218 4.127 4.340 0.008 0.000 0.250 1583 R C 1.932 178.368 176.300 0.227 0.000 1.150 1583 R CA 2.161 58.442 56.100 0.302 0.000 0.966 1583 R CB -0.214 30.183 30.300 0.163 0.000 0.869 1583 R HN 0.679 nan 8.270 nan 0.000 0.445 1584 M N -0.340 119.341 119.600 0.134 0.000 2.460 1584 M HA 0.007 4.492 4.480 0.008 0.000 0.263 1584 M C 1.576 177.962 176.300 0.144 0.000 1.071 1584 M CA 1.661 57.045 55.300 0.140 0.000 1.096 1584 M CB 0.116 32.775 32.600 0.098 0.000 1.408 1584 M HN 0.416 nan 8.290 nan 0.000 0.463 1585 A N -0.094 122.814 122.820 0.147 0.000 2.195 1585 A HA 0.215 4.540 4.320 0.008 0.000 0.210 1585 A C 0.647 178.258 177.584 0.044 0.000 1.165 1585 A CA 0.284 52.403 52.037 0.136 0.000 0.806 1585 A CB -0.373 18.778 19.000 0.252 0.000 0.847 1585 A HN 0.389 nan 8.150 nan 0.000 0.482 1586 V N -0.998 118.919 119.914 0.006 0.000 2.432 1586 V HA 0.726 4.851 4.120 0.008 0.000 0.275 1586 V C -0.408 175.614 176.094 -0.121 0.000 1.043 1586 V CA -0.711 61.487 62.300 -0.170 0.000 0.925 1586 V CB 0.556 32.127 31.823 -0.419 0.000 0.985 1586 V HN 0.217 nan 8.190 nan 0.000 0.466 1587 I N 4.256 124.731 120.570 -0.159 0.000 3.108 1587 I HA 0.559 4.734 4.170 0.008 0.000 0.312 1587 I C -0.762 175.303 176.117 -0.086 0.000 1.095 1587 I CA -1.014 60.198 61.300 -0.147 0.000 1.000 1587 I CB 2.577 40.402 38.000 -0.291 0.000 1.229 1587 I HN 0.486 nan 8.210 nan 0.000 0.454 1588 L N 2.196 123.428 121.223 0.015 0.000 2.349 1588 L HA 0.398 4.743 4.340 0.008 0.000 0.278 1588 L C 0.183 177.209 176.870 0.260 0.000 0.996 1588 L CA -0.553 54.319 54.840 0.055 0.000 0.825 1588 L CB 1.957 43.943 42.059 -0.121 0.000 1.243 1588 L HN 0.712 nan 8.230 nan 0.000 0.412 1589 S N 2.644 118.465 115.700 0.201 0.000 2.596 1589 S HA 0.130 4.604 4.470 0.008 0.000 0.260 1589 S C 1.162 175.781 174.600 0.032 0.000 1.336 1589 S CA -0.680 57.525 58.200 0.009 0.000 0.993 1589 S CB 1.079 64.286 63.200 0.012 0.000 0.923 1589 S HN 0.679 nan 8.310 nan 0.000 0.567 1590 L N 0.557 121.740 121.223 -0.067 0.000 2.012 1590 L HA -0.147 4.198 4.340 0.008 0.000 0.210 1590 L C 2.513 179.422 176.870 0.066 0.000 1.073 1590 L CA 2.652 57.550 54.840 0.097 0.000 0.748 1590 L CB -1.359 40.680 42.059 -0.034 0.000 0.891 1590 L HN 1.092 nan 8.230 nan 0.000 0.431 1591 E N -0.516 119.677 120.200 -0.011 0.000 2.077 1591 E HA -0.283 4.072 4.350 0.008 0.000 0.193 1591 E C 2.089 178.663 176.600 -0.044 0.000 0.989 1591 E CA 1.541 57.927 56.400 -0.023 0.000 0.800 1591 E CB -0.022 29.660 29.700 -0.031 0.000 0.746 1591 E HN 0.650 nan 8.360 nan 0.000 0.452 1592 Q N -0.467 119.301 119.800 -0.053 0.000 2.119 1592 Q HA -0.087 4.258 4.340 0.008 0.000 0.201 1592 Q C 2.239 178.121 176.000 -0.196 0.000 0.972 1592 Q CA 1.120 56.866 55.803 -0.094 0.000 0.847 1592 Q CB -0.173 28.521 28.738 -0.072 0.000 0.903 1592 Q HN 0.392 nan 8.270 nan 0.000 0.433 1593 G N 1.608 110.228 108.800 -0.300 0.000 2.421 1593 G HA2 -0.274 3.691 3.960 0.008 0.000 0.216 1593 G HA3 -0.274 3.691 3.960 0.008 0.000 0.216 1593 G C 1.269 175.912 174.900 -0.427 0.000 1.171 1593 G CA 0.817 45.454 45.100 -0.772 0.000 0.775 1593 G HN 0.247 nan 8.290 nan 0.000 0.543 1594 N N 0.884 119.484 118.700 -0.166 0.000 2.149 1594 N HA -0.092 4.653 4.740 0.008 0.000 0.188 1594 N C 2.240 177.713 175.510 -0.061 0.000 1.019 1594 N CA 0.746 53.758 53.050 -0.063 0.000 0.857 1594 N CB -0.351 38.132 38.487 -0.007 0.000 0.997 1594 N HN 0.377 nan 8.380 nan 0.000 0.426 1595 R N 0.468 120.924 120.500 -0.073 0.000 2.200 1595 R HA 0.003 4.348 4.340 0.008 0.000 0.234 1595 R C 1.604 177.894 176.300 -0.017 0.000 1.127 1595 R CA 0.716 56.791 56.100 -0.041 0.000 0.989 1595 R CB -0.144 30.128 30.300 -0.046 0.000 0.869 1595 R HN 0.271 nan 8.270 nan 0.000 0.459 1596 L N -0.804 120.392 121.223 -0.045 0.000 2.616 1596 L HA 0.157 4.502 4.340 0.008 0.000 0.229 1596 L C 2.313 179.241 176.870 0.096 0.000 1.110 1596 L CA -0.064 54.813 54.840 0.061 0.000 0.884 1596 L CB -0.081 41.948 42.059 -0.050 0.000 1.115 1596 L HN 0.044 nan 8.230 nan 0.000 0.481 1597 R N 0.917 121.418 120.500 0.002 0.000 2.091 1597 R HA -0.205 4.140 4.340 0.008 0.000 0.238 1597 R C 1.921 178.242 176.300 0.035 0.000 1.136 1597 R CA 1.750 57.867 56.100 0.027 0.000 0.959 1597 R CB 0.164 30.480 30.300 0.026 0.000 0.856 1597 R HN 0.310 nan 8.270 nan 0.000 0.437 1598 E N 0.126 120.335 120.200 0.015 0.000 2.017 1598 E HA -0.234 4.120 4.350 0.008 0.000 0.193 1598 E C 1.937 178.502 176.600 -0.058 0.000 0.997 1598 E CA 1.404 57.796 56.400 -0.013 0.000 0.804 1598 E CB -0.247 29.442 29.700 -0.018 0.000 0.757 1598 E HN 0.338 nan 8.360 nan 0.000 0.448 1599 Q N -0.690 119.050 119.800 -0.101 0.000 2.050 1599 Q HA -0.142 4.203 4.340 0.008 0.000 0.202 1599 Q C 0.860 176.567 176.000 -0.490 0.000 0.980 1599 Q CA 1.401 56.998 55.803 -0.342 0.000 0.840 1599 Q CB 0.041 28.474 28.738 -0.508 0.000 0.898 1599 Q HN 0.406 nan 8.270 nan 0.000 0.424 1600 Y N -0.810 119.472 120.300 -0.030 0.000 2.524 1600 Y HA 0.292 4.847 4.550 0.009 0.000 0.266 1600 Y C 1.511 177.395 175.900 -0.027 0.000 1.180 1600 Y CA -0.174 57.908 58.100 -0.030 0.000 1.244 1600 Y CB -0.194 38.245 38.460 -0.035 0.000 1.125 1600 Y HN 0.185 nan 8.280 nan 0.000 0.524 1601 G N 1.524 110.361 108.800 0.062 0.000 2.976 1601 G HA2 -0.194 3.770 3.960 0.008 0.000 0.211 1601 G HA3 -0.194 3.770 3.960 0.008 0.000 0.211 1601 G C 0.478 175.405 174.900 0.046 0.000 1.319 1601 G CA 1.604 46.735 45.100 0.052 0.000 0.773 1601 G HN 0.507 nan 8.290 nan 0.000 0.769 1602 L N 0.000 121.233 121.223 0.017 0.000 2.949 1602 L HA 0.000 4.345 4.340 0.008 0.000 0.249 1602 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 1602 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 1602 L HN 0.000 nan 8.230 nan 0.000 0.502