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_H 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 0.000 174.350 174.600 -0.417 0.000 1.055 1485 S CA 0.000 57.933 58.200 -0.444 0.000 1.107 1485 S CB 0.000 62.971 63.200 -0.381 0.000 0.593 1486 F N 0.541 120.512 119.950 0.035 0.000 2.362 1486 F HA 0.651 5.174 4.527 -0.007 0.000 0.340 1486 F C 1.065 176.891 175.800 0.044 0.000 1.088 1486 F CA -1.385 56.659 58.000 0.072 0.000 1.096 1486 F CB 0.266 39.302 39.000 0.059 0.000 1.486 1486 F HN 0.148 nan 8.300 nan 0.000 0.500 1487 V N 1.054 121.153 119.914 0.307 0.000 2.694 1487 V HA 0.247 4.362 4.120 -0.009 0.000 0.306 1487 V C 0.977 177.132 176.094 0.102 0.000 1.054 1487 V CA 1.352 63.749 62.300 0.163 0.000 1.161 1487 V CB -0.063 31.837 31.823 0.129 0.000 0.916 1487 V HN 1.033 nan 8.190 nan 0.000 0.490 1488 G N 3.460 112.293 108.800 0.055 0.000 2.217 1488 G HA2 -0.203 3.752 3.960 -0.009 0.000 0.246 1488 G HA3 -0.203 3.752 3.960 -0.009 0.000 0.246 1488 G C -0.171 174.739 174.900 0.017 0.000 0.990 1488 G CA -0.099 45.018 45.100 0.029 0.000 0.627 1488 G HN 0.551 nan 8.290 nan 0.000 0.522 1489 L N 1.170 122.404 121.223 0.019 0.000 2.410 1489 L HA 0.604 4.939 4.340 -0.009 0.000 0.273 1489 L C 1.118 177.975 176.870 -0.023 0.000 1.152 1489 L CA -0.291 54.550 54.840 0.002 0.000 0.855 1489 L CB 0.748 42.806 42.059 -0.001 0.000 1.129 1489 L HN 0.271 nan 8.230 nan 0.000 0.463 1490 R N 1.859 122.350 120.500 -0.015 0.000 2.590 1490 R HA 0.539 4.874 4.340 -0.009 0.000 0.274 1490 R C -0.702 175.588 176.300 -0.017 0.000 1.061 1490 R CA 0.060 56.151 56.100 -0.016 0.000 1.081 1490 R CB 0.571 30.870 30.300 -0.001 0.000 0.984 1490 R HN 0.527 nan 8.270 nan 0.000 0.448 1491 V N -0.333 119.571 119.914 -0.017 0.000 3.226 1491 V HA 0.709 4.824 4.120 -0.009 0.000 0.304 1491 V C -1.289 174.841 176.094 0.060 0.000 1.336 1491 V CA -0.965 61.335 62.300 0.001 0.000 1.066 1491 V CB 2.446 34.251 31.823 -0.031 0.000 1.087 1491 V HN 0.298 nan 8.190 nan 0.000 0.451 1492 V N 1.158 121.136 119.914 0.108 0.000 2.409 1492 V HA 0.941 5.056 4.120 -0.009 0.000 0.290 1492 V C 0.236 176.549 176.094 0.365 0.000 1.017 1492 V CA 0.355 62.785 62.300 0.216 0.000 0.841 1492 V CB 0.786 32.679 31.823 0.117 0.000 1.003 1492 V HN 1.580 nan 8.190 nan 0.000 0.426 1493 A N 4.816 127.937 122.820 0.501 0.000 2.498 1493 A HA 0.950 5.265 4.320 -0.009 0.000 0.298 1493 A C -0.802 177.024 177.584 0.403 0.000 1.075 1493 A CA -0.978 51.364 52.037 0.509 0.000 0.714 1493 A CB 2.002 21.245 19.000 0.405 0.000 1.299 1493 A HN 0.905 nan 8.150 nan 0.000 0.407 1494 K N 0.918 121.246 120.400 -0.119 0.000 2.213 1494 K HA 0.481 4.796 4.320 -0.009 0.000 0.270 1494 K C 0.026 176.568 176.600 -0.097 0.000 1.002 1494 K CA -0.444 55.599 56.287 -0.406 0.000 0.868 1494 K CB 0.887 32.743 32.500 -1.072 0.000 1.093 1494 K HN 0.880 nan 8.250 nan 0.000 0.454 1495 W N 1.858 123.157 121.300 -0.001 0.000 3.132 1495 W HA 0.226 4.882 4.660 -0.006 0.000 0.364 1495 W C -0.929 175.606 176.519 0.025 0.000 1.129 1495 W CA -0.713 56.664 57.345 0.053 0.000 1.815 1495 W CB -0.456 29.047 29.460 0.070 0.000 1.099 1495 W HN 0.526 nan 8.180 nan 0.000 0.605 1496 S N 0.810 116.342 115.700 -0.279 0.000 2.536 1496 S HA 0.465 4.929 4.470 -0.009 0.000 0.287 1496 S C -0.041 174.445 174.600 -0.191 0.000 1.101 1496 S CA -0.576 57.515 58.200 -0.182 0.000 0.950 1496 S CB 1.798 64.735 63.200 -0.438 0.000 1.056 1496 S HN 0.169 nan 8.310 nan 0.000 0.481 1497 S N 1.811 117.458 115.700 -0.089 0.000 2.558 1497 S HA 0.152 4.617 4.470 -0.009 0.000 0.293 1497 S C 0.594 175.108 174.600 -0.143 0.000 1.292 1497 S CA 0.174 58.319 58.200 -0.093 0.000 1.063 1497 S CB -0.704 62.469 63.200 -0.044 0.000 0.831 1497 S HN 2.094 nan 8.310 nan 0.000 0.499 1498 N N -0.283 118.320 118.700 -0.160 0.000 2.710 1498 N HA -0.127 4.608 4.740 -0.009 0.000 0.249 1498 N C -0.076 175.282 175.510 -0.254 0.000 1.059 1498 N CA 1.173 54.111 53.050 -0.185 0.000 0.720 1498 N CB -1.772 36.638 38.487 -0.128 0.000 0.983 1498 N HN 1.047 nan 8.380 nan 0.000 0.544 1499 G N -2.448 106.148 108.800 -0.340 0.000 2.552 1499 G HA2 0.610 4.565 3.960 -0.009 0.000 0.324 1499 G HA3 0.610 4.565 3.960 -0.009 0.000 0.324 1499 G C -0.640 174.001 174.900 -0.432 0.000 1.217 1499 G CA -0.912 43.961 45.100 -0.378 0.000 0.989 1499 G HN 0.178 nan 8.290 nan 0.000 0.490 1500 Y N -1.224 118.791 120.300 -0.475 0.000 2.282 1500 Y HA 0.487 5.028 4.550 -0.014 0.000 0.335 1500 Y C 0.100 175.569 175.900 -0.719 0.000 1.335 1500 Y CA -0.003 57.774 58.100 -0.537 0.000 1.529 1500 Y CB 0.706 38.755 38.460 -0.685 0.000 1.429 1500 Y HN 0.247 nan 8.280 nan 0.000 0.563 1501 F N 0.643 120.400 119.950 -0.322 0.000 2.405 1501 F HA 0.351 4.883 4.527 0.008 0.000 0.355 1501 F C -0.812 174.833 175.800 -0.258 0.000 1.121 1501 F CA -0.819 57.073 58.000 -0.179 0.000 1.112 1501 F CB 0.144 39.107 39.000 -0.062 0.000 1.126 1501 F HN 0.229 nan 8.300 nan 0.000 0.481 1502 Y N 0.472 120.993 120.300 0.369 0.000 2.487 1502 Y HA 0.360 4.909 4.550 -0.003 0.000 0.337 1502 Y C 0.440 176.620 175.900 0.466 0.000 1.076 1502 Y CA -1.129 57.199 58.100 0.380 0.000 1.115 1502 Y CB 1.720 40.405 38.460 0.375 0.000 1.235 1502 Y HN 0.468 nan 8.280 nan 0.000 0.468 1503 S N 0.940 116.937 115.700 0.494 0.000 2.537 1503 S HA 0.567 5.032 4.470 -0.009 0.000 0.286 1503 S C 0.124 174.908 174.600 0.306 0.000 1.299 1503 S CA 0.428 58.821 58.200 0.321 0.000 1.067 1503 S CB -0.339 63.004 63.200 0.239 0.000 0.864 1503 S HN 0.968 nan 8.310 nan 0.000 0.494 1504 G N 2.986 111.837 108.800 0.085 0.000 2.706 1504 G HA2 0.567 4.522 3.960 -0.009 0.000 0.307 1504 G HA3 0.567 4.522 3.960 -0.009 0.000 0.307 1504 G C -1.803 173.008 174.900 -0.147 0.000 1.307 1504 G CA -0.804 44.199 45.100 -0.162 0.000 0.790 1504 G HN 0.760 nan 8.290 nan 0.000 0.503 1505 K N -0.019 120.251 120.400 -0.217 0.000 2.482 1505 K HA 0.549 4.864 4.320 -0.009 0.000 0.251 1505 K C -0.505 176.010 176.600 -0.141 0.000 0.936 1505 K CA -0.747 55.464 56.287 -0.127 0.000 0.791 1505 K CB 1.499 33.952 32.500 -0.079 0.000 1.213 1505 K HN 0.285 nan 8.250 nan 0.000 0.428 1506 I N 4.285 124.800 120.570 -0.091 0.000 2.505 1506 I HA -0.020 4.145 4.170 -0.009 0.000 0.287 1506 I C 1.102 177.217 176.117 -0.004 0.000 1.104 1506 I CA 0.476 61.745 61.300 -0.053 0.000 1.387 1506 I CB 0.819 38.792 38.000 -0.045 0.000 1.404 1506 I HN 0.875 nan 8.210 nan 0.000 0.528 1507 T N 6.556 121.110 114.554 -0.000 0.000 3.031 1507 T HA 0.096 4.441 4.350 -0.009 0.000 0.254 1507 T C 0.830 175.557 174.700 0.045 0.000 1.060 1507 T CA 0.685 62.789 62.100 0.007 0.000 1.135 1507 T CB 0.343 69.197 68.868 -0.024 0.000 0.896 1507 T HN 0.624 nan 8.240 nan 0.000 0.472 1508 R N 0.508 121.058 120.500 0.083 0.000 2.664 1508 R HA 0.197 4.531 4.340 -0.009 0.000 0.266 1508 R C -2.326 174.049 176.300 0.125 0.000 1.046 1508 R CA -0.587 55.567 56.100 0.090 0.000 0.885 1508 R CB 1.252 31.575 30.300 0.039 0.000 1.254 1508 R HN 0.016 nan 8.270 nan 0.000 0.465 1509 D N 3.107 123.559 120.400 0.086 0.000 2.380 1509 D HA 0.153 4.787 4.640 -0.009 0.000 0.230 1509 D C 0.551 176.780 176.300 -0.118 0.000 1.154 1509 D CA -0.054 53.910 54.000 -0.060 0.000 0.859 1509 D CB 1.727 42.522 40.800 -0.008 0.000 1.045 1509 D HN 0.314 nan 8.370 nan 0.000 0.495 1510 V N 3.123 122.931 119.914 -0.177 0.000 3.573 1510 V HA 0.192 4.307 4.120 -0.009 0.000 0.270 1510 V C 1.313 177.328 176.094 -0.132 0.000 1.221 1510 V CA 0.697 62.930 62.300 -0.112 0.000 1.163 1510 V CB -0.987 30.793 31.823 -0.071 0.000 0.847 1510 V HN 0.887 nan 8.190 nan 0.000 0.468 1511 G N 0.041 108.714 108.800 -0.212 0.000 2.785 1511 G HA2 0.238 4.193 3.960 -0.009 0.000 0.685 1511 G HA3 0.238 4.193 3.960 -0.009 0.000 0.685 1511 G C 0.354 175.174 174.900 -0.134 0.000 1.480 1511 G CA -0.546 44.458 45.100 -0.160 0.000 0.915 1511 G HN 1.769 nan 8.290 nan 0.000 0.576 1512 A N -0.626 122.136 122.820 -0.097 0.000 2.996 1512 A HA 0.421 4.735 4.320 -0.009 0.000 0.257 1512 A C 2.328 179.879 177.584 -0.056 0.000 1.394 1512 A CA 1.279 53.282 52.037 -0.057 0.000 0.820 1512 A CB -1.579 17.398 19.000 -0.038 0.000 1.054 1512 A HN 3.396 nan 8.150 nan 0.000 0.619 1513 G N -1.877 106.868 108.800 -0.092 0.000 2.166 1513 G HA2 -0.292 3.663 3.960 -0.009 0.000 0.260 1513 G HA3 -0.292 3.663 3.960 -0.009 0.000 0.260 1513 G C 0.042 174.929 174.900 -0.021 0.000 0.986 1513 G CA 1.352 46.431 45.100 -0.034 0.000 0.683 1513 G HN 1.197 nan 8.290 nan 0.000 0.527 1514 K N -0.751 119.552 120.400 -0.160 0.000 2.259 1514 K HA 0.686 5.000 4.320 -0.009 0.000 0.249 1514 K C -1.030 175.405 176.600 -0.275 0.000 0.942 1514 K CA -0.771 55.478 56.287 -0.063 0.000 0.816 1514 K CB 1.471 33.962 32.500 -0.016 0.000 1.155 1514 K HN 0.140 nan 8.250 nan 0.000 0.428 1515 Y N 0.447 120.767 120.300 0.033 0.000 2.512 1515 Y HA 0.312 4.858 4.550 -0.006 0.000 0.348 1515 Y C -0.168 175.740 175.900 0.014 0.000 0.990 1515 Y CA -1.011 57.101 58.100 0.020 0.000 1.033 1515 Y CB 1.691 40.160 38.460 0.014 0.000 1.259 1515 Y HN 0.347 nan 8.280 nan 0.000 0.461 1516 K N 3.196 123.680 120.400 0.140 0.000 2.227 1516 K HA 0.607 4.922 4.320 -0.009 0.000 0.280 1516 K C -1.485 175.130 176.600 0.026 0.000 1.041 1516 K CA -0.193 56.129 56.287 0.057 0.000 0.905 1516 K CB 0.441 32.949 32.500 0.014 0.000 1.068 1516 K HN 0.685 nan 8.250 nan 0.000 0.470 1517 L N 4.601 125.804 121.223 -0.034 0.000 2.342 1517 L HA 0.498 4.833 4.340 -0.009 0.000 0.271 1517 L C -0.910 175.807 176.870 -0.255 0.000 1.008 1517 L CA -1.440 53.284 54.840 -0.193 0.000 0.818 1517 L CB 1.601 43.435 42.059 -0.375 0.000 1.296 1517 L HN 0.550 nan 8.230 nan 0.000 0.427 1518 L N 2.327 123.370 121.223 -0.300 0.000 2.324 1518 L HA 0.509 4.844 4.340 -0.009 0.000 0.274 1518 L C -0.878 175.856 176.870 -0.227 0.000 1.012 1518 L CA 0.069 54.799 54.840 -0.184 0.000 0.859 1518 L CB 0.579 42.579 42.059 -0.098 0.000 1.224 1518 L HN 0.178 nan 8.230 nan 0.000 0.429 1519 F N 2.668 122.620 119.950 0.004 0.000 2.418 1519 F HA 0.204 4.724 4.527 -0.012 0.000 0.341 1519 F C 1.532 177.366 175.800 0.056 0.000 1.120 1519 F CA -0.018 58.028 58.000 0.077 0.000 1.232 1519 F CB 0.465 39.544 39.000 0.132 0.000 1.175 1519 F HN 0.533 nan 8.300 nan 0.000 0.569 1520 D N 0.566 121.106 120.400 0.233 0.000 2.203 1520 D HA -0.212 4.423 4.640 -0.009 0.000 0.199 1520 D C 1.554 177.926 176.300 0.120 0.000 0.997 1520 D CA 1.695 55.781 54.000 0.143 0.000 0.863 1520 D CB -0.408 40.479 40.800 0.144 0.000 0.928 1520 D HN 0.577 nan 8.370 nan 0.000 0.458 1521 D N -1.130 119.357 120.400 0.144 0.000 2.324 1521 D HA 0.079 4.714 4.640 -0.009 0.000 0.235 1521 D C 1.539 177.884 176.300 0.075 0.000 1.095 1521 D CA 0.818 54.865 54.000 0.078 0.000 0.871 1521 D CB -0.032 40.785 40.800 0.028 0.000 0.906 1521 D HN 0.283 nan 8.370 nan 0.000 0.522 1522 G N -0.034 108.826 108.800 0.101 0.000 2.284 1522 G HA2 -0.336 3.619 3.960 -0.009 0.000 0.230 1522 G HA3 -0.336 3.619 3.960 -0.009 0.000 0.230 1522 G C 0.046 175.007 174.900 0.102 0.000 1.021 1522 G CA 0.107 45.253 45.100 0.077 0.000 0.619 1522 G HN 0.449 nan 8.290 nan 0.000 0.510 1523 Y N 2.547 122.827 120.300 -0.033 0.000 2.578 1523 Y HA 0.507 5.051 4.550 -0.010 0.000 0.339 1523 Y C 0.390 176.303 175.900 0.022 0.000 1.231 1523 Y CA 0.367 58.401 58.100 -0.111 0.000 1.461 1523 Y CB 0.615 38.858 38.460 -0.362 0.000 1.323 1523 Y HN 0.416 nan 8.280 nan 0.000 0.590 1524 E N 4.631 124.371 120.200 -0.767 0.000 2.308 1524 E HA 0.658 5.003 4.350 -0.009 0.000 0.275 1524 E C -1.656 174.491 176.600 -0.754 0.000 0.890 1524 E CA -0.694 55.384 56.400 -0.537 0.000 0.754 1524 E CB 1.085 30.639 29.700 -0.243 0.000 1.207 1524 E HN 0.899 nan 8.360 nan 0.000 0.426 1525 C N 1.038 120.098 119.300 -0.400 0.000 3.216 1525 C HA 0.519 4.974 4.460 -0.009 0.000 0.346 1525 C C -1.418 173.563 174.990 -0.015 0.000 1.384 1525 C CA -1.050 57.827 59.018 -0.235 0.000 1.208 1525 C CB 0.682 28.256 27.740 -0.277 0.000 1.483 1525 C HN 0.680 nan 8.230 nan 0.000 0.453 1526 D N 0.908 121.328 120.400 0.033 0.000 2.255 1526 D HA 0.616 5.251 4.640 -0.009 0.000 0.249 1526 D C -0.327 176.068 176.300 0.158 0.000 1.078 1526 D CA 0.120 54.171 54.000 0.086 0.000 0.896 1526 D CB 1.763 42.598 40.800 0.057 0.000 1.194 1526 D HN 0.621 nan 8.370 nan 0.000 0.429 1527 V N 2.424 122.456 119.914 0.198 0.000 2.709 1527 V HA 0.153 4.268 4.120 -0.009 0.000 0.308 1527 V C -0.074 176.153 176.094 0.222 0.000 1.062 1527 V CA -1.047 61.395 62.300 0.236 0.000 0.901 1527 V CB 2.559 34.566 31.823 0.308 0.000 1.003 1527 V HN 0.397 nan 8.190 nan 0.000 0.425 1528 L N 3.405 124.736 121.223 0.180 0.000 2.455 1528 L HA 0.236 4.570 4.340 -0.009 0.000 0.272 1528 L C 1.653 178.643 176.870 0.201 0.000 1.174 1528 L CA 1.247 56.186 54.840 0.164 0.000 0.869 1528 L CB 0.882 43.010 42.059 0.115 0.000 1.130 1528 L HN 0.929 nan 8.230 nan 0.000 0.474 1529 G N 5.184 114.140 108.800 0.260 0.000 2.503 1529 G HA2 -0.317 3.638 3.960 -0.009 0.000 0.221 1529 G HA3 -0.317 3.638 3.960 -0.009 0.000 0.221 1529 G C 1.325 176.311 174.900 0.144 0.000 1.131 1529 G CA 1.063 46.310 45.100 0.246 0.000 0.756 1529 G HN 0.858 nan 8.290 nan 0.000 0.572 1530 K N -0.238 120.241 120.400 0.133 0.000 2.442 1530 K HA -0.010 4.305 4.320 -0.009 0.000 0.198 1530 K C 0.513 177.200 176.600 0.144 0.000 1.044 1530 K CA 1.363 57.718 56.287 0.114 0.000 0.948 1530 K CB 0.161 32.716 32.500 0.092 0.000 0.762 1530 K HN 0.079 nan 8.250 nan 0.000 0.472 1531 D N 0.925 121.418 120.400 0.154 0.000 2.463 1531 D HA 0.248 4.883 4.640 -0.009 0.000 0.224 1531 D C -0.501 175.953 176.300 0.258 0.000 1.174 1531 D CA -0.025 54.083 54.000 0.179 0.000 0.829 1531 D CB 0.340 41.176 40.800 0.060 0.000 0.993 1531 D HN 0.234 nan 8.370 nan 0.000 0.497 1532 I N 1.573 122.276 120.570 0.221 0.000 2.382 1532 I HA 0.221 4.386 4.170 -0.009 0.000 0.286 1532 I C -0.281 175.926 176.117 0.150 0.000 1.002 1532 I CA -0.593 60.815 61.300 0.180 0.000 1.135 1532 I CB 1.940 39.960 38.000 0.033 0.000 1.288 1532 I HN -0.358 nan 8.210 nan 0.000 0.448 1533 L N 6.918 128.244 121.223 0.172 0.000 2.260 1533 L HA 0.342 4.677 4.340 -0.009 0.000 0.289 1533 L C 0.248 177.150 176.870 0.053 0.000 1.057 1533 L CA -0.331 54.556 54.840 0.078 0.000 0.811 1533 L CB 1.202 43.231 42.059 -0.050 0.000 1.184 1533 L HN 0.536 nan 8.230 nan 0.000 0.429 1534 L N 5.832 127.107 121.223 0.087 0.000 2.480 1534 L HA 0.228 4.563 4.340 -0.009 0.000 0.243 1534 L C -0.432 176.512 176.870 0.123 0.000 1.315 1534 L CA -0.303 54.576 54.840 0.065 0.000 1.231 1534 L CB -0.337 41.742 42.059 0.034 0.000 1.444 1534 L HN 0.794 nan 8.230 nan 0.000 0.409 1535 C N -0.326 118.971 119.300 -0.005 0.000 2.535 1535 C HA 0.758 5.213 4.460 -0.009 0.000 0.319 1535 C C -0.795 174.156 174.990 -0.064 0.000 1.171 1535 C CA -0.909 58.055 59.018 -0.089 0.000 1.394 1535 C CB 1.439 28.826 27.740 -0.587 0.000 1.990 1535 C HN 0.629 nan 8.230 nan 0.000 0.466 1536 D N 4.046 124.429 120.400 -0.029 0.000 2.616 1536 D HA 0.650 5.285 4.640 -0.009 0.000 0.238 1536 D C -2.125 174.137 176.300 -0.064 0.000 1.354 1536 D CA -0.224 53.762 54.000 -0.024 0.000 0.970 1536 D CB 1.937 42.731 40.800 -0.011 0.000 1.369 1536 D HN 0.715 nan 8.370 nan 0.000 0.585 1537 P HA 0.515 nan 4.420 nan 0.000 0.301 1537 P C 0.192 177.510 177.300 0.030 0.000 1.309 1537 P CA -0.714 62.360 63.100 -0.042 0.000 0.782 1537 P CB 1.052 32.597 31.700 -0.258 0.000 1.282 1538 I N 0.836 121.534 120.570 0.213 0.000 2.752 1538 I HA -0.004 4.160 4.170 -0.009 0.000 0.289 1538 I C -1.894 174.350 176.117 0.213 0.000 1.197 1538 I CA -1.328 60.018 61.300 0.077 0.000 1.432 1538 I CB -0.411 37.583 38.000 -0.010 0.000 1.359 1538 I HN 0.182 nan 8.210 nan 0.000 0.571 1539 P HA -0.020 nan 4.420 nan 0.000 0.265 1539 P C 0.933 178.340 177.300 0.179 0.000 1.187 1539 P CA 0.025 63.206 63.100 0.135 0.000 0.766 1539 P CB 0.551 32.284 31.700 0.053 0.000 0.820 1540 L N 1.872 123.222 121.223 0.211 0.000 2.030 1540 L HA -0.256 4.079 4.340 -0.009 0.000 0.222 1540 L C 1.195 178.072 176.870 0.011 0.000 1.082 1540 L CA 1.804 56.678 54.840 0.057 0.000 0.785 1540 L CB -0.432 41.653 42.059 0.042 0.000 0.895 1540 L HN 0.482 nan 8.230 nan 0.000 0.439 1541 D N -0.661 119.753 120.400 0.023 0.000 2.460 1541 D HA 0.073 4.708 4.640 -0.009 0.000 0.229 1541 D C 0.224 176.515 176.300 -0.014 0.000 1.170 1541 D CA 0.128 54.126 54.000 -0.003 0.000 0.827 1541 D CB 0.180 40.981 40.800 0.002 0.000 0.973 1541 D HN 0.260 nan 8.370 nan 0.000 0.496 1542 T N 0.865 115.407 114.554 -0.020 0.000 2.919 1542 T HA 0.033 4.377 4.350 -0.009 0.000 0.302 1542 T C 0.457 175.114 174.700 -0.072 0.000 1.031 1542 T CA -0.088 61.982 62.100 -0.051 0.000 1.127 1542 T CB 1.913 70.734 68.868 -0.078 0.000 0.952 1542 T HN 0.077 nan 8.240 nan 0.000 0.540 1543 E N 1.913 122.069 120.200 -0.074 0.000 2.227 1543 E HA 0.472 4.817 4.350 -0.009 0.000 0.282 1543 E C -0.411 176.128 176.600 -0.102 0.000 1.015 1543 E CA -0.710 55.644 56.400 -0.077 0.000 0.823 1543 E CB 0.686 30.353 29.700 -0.055 0.000 1.081 1543 E HN 0.508 nan 8.360 nan 0.000 0.396 1544 V N 0.797 120.638 119.914 -0.122 0.000 3.156 1544 V HA 0.628 4.743 4.120 -0.009 0.000 0.310 1544 V C -0.548 175.467 176.094 -0.132 0.000 1.234 1544 V CA -0.803 61.409 62.300 -0.148 0.000 1.065 1544 V CB 1.955 33.635 31.823 -0.238 0.000 1.088 1544 V HN 0.583 nan 8.190 nan 0.000 0.451 1545 T N 2.089 116.563 114.554 -0.133 0.000 2.772 1545 T HA 0.776 5.121 4.350 -0.009 0.000 0.288 1545 T C -0.119 174.432 174.700 -0.249 0.000 0.994 1545 T CA 0.288 62.314 62.100 -0.124 0.000 0.951 1545 T CB 1.000 69.850 68.868 -0.030 0.000 0.933 1545 T HN 1.332 nan 8.240 nan 0.000 0.447 1546 A N 4.806 127.420 122.820 -0.344 0.000 2.253 1546 A HA 0.661 4.976 4.320 -0.009 0.000 0.316 1546 A C 0.099 177.500 177.584 -0.305 0.000 1.327 1546 A CA -0.649 51.029 52.037 -0.599 0.000 0.917 1546 A CB 0.015 18.193 19.000 -1.369 0.000 1.162 1546 A HN 0.873 nan 8.150 nan 0.000 0.535 1547 L N 2.594 123.727 121.223 -0.150 0.000 2.417 1547 L HA 0.515 4.849 4.340 -0.009 0.000 0.268 1547 L C 0.762 177.700 176.870 0.113 0.000 1.158 1547 L CA 0.097 54.897 54.840 -0.067 0.000 0.819 1547 L CB 1.092 43.097 42.059 -0.089 0.000 1.112 1547 L HN 0.889 nan 8.230 nan 0.000 0.458 1548 S N -0.045 115.651 115.700 -0.006 0.000 2.588 1548 S HA 0.256 4.721 4.470 -0.009 0.000 0.269 1548 S C -0.950 173.582 174.600 -0.113 0.000 1.157 1548 S CA -1.146 57.063 58.200 0.015 0.000 0.824 1548 S CB 1.425 64.678 63.200 0.089 0.000 1.126 1548 S HN 0.617 nan 8.310 nan 0.000 0.464 1549 E N 0.878 121.027 120.200 -0.084 0.000 2.652 1549 E HA 0.012 4.357 4.350 -0.009 0.000 0.255 1549 E C -0.478 176.038 176.600 -0.140 0.000 0.952 1549 E CA 0.854 57.188 56.400 -0.109 0.000 0.947 1549 E CB -0.198 29.473 29.700 -0.049 0.000 0.912 1549 E HN 0.539 nan 8.360 nan 0.000 0.489 1550 D N 3.166 123.432 120.400 -0.223 0.000 2.837 1550 D HA -0.178 4.456 4.640 -0.009 0.000 0.230 1550 D C -0.955 175.222 176.300 -0.206 0.000 1.152 1550 D CA 1.034 54.939 54.000 -0.158 0.000 0.736 1550 D CB -0.448 40.366 40.800 0.024 0.000 1.084 1550 D HN 0.489 nan 8.370 nan 0.000 0.429 1551 E N -0.310 119.596 120.200 -0.489 0.000 2.279 1551 E HA 0.205 4.549 4.350 -0.009 0.000 0.252 1551 E C 0.067 176.380 176.600 -0.478 0.000 0.894 1551 E CA -0.470 55.769 56.400 -0.268 0.000 0.785 1551 E CB 0.832 30.464 29.700 -0.114 0.000 1.237 1551 E HN 0.191 nan 8.360 nan 0.000 0.418 1552 Y N 0.213 120.397 120.300 -0.193 0.000 2.444 1552 Y HA 0.229 4.773 4.550 -0.010 0.000 0.249 1552 Y C 1.091 176.575 175.900 -0.693 0.000 1.134 1552 Y CA -0.038 57.755 58.100 -0.512 0.000 1.261 1552 Y CB 0.429 38.444 38.460 -0.740 0.000 1.143 1552 Y HN 0.345 nan 8.280 nan 0.000 0.523 1553 F N -1.168 118.870 119.950 0.147 0.000 2.817 1553 F HA 0.189 4.708 4.527 -0.013 0.000 0.333 1553 F C 0.861 176.692 175.800 0.051 0.000 1.085 1553 F CA -0.895 57.177 58.000 0.120 0.000 1.170 1553 F CB -0.070 39.009 39.000 0.132 0.000 1.066 1553 F HN -0.254 nan 8.300 nan 0.000 0.564 1554 S N 1.809 117.597 115.700 0.146 0.000 2.546 1554 S HA 0.494 4.958 4.470 -0.009 0.000 0.290 1554 S C 0.197 174.803 174.600 0.011 0.000 1.262 1554 S CA -0.348 57.896 58.200 0.074 0.000 1.083 1554 S CB 0.605 63.831 63.200 0.044 0.000 0.859 1554 S HN 0.263 nan 8.310 nan 0.000 0.495 1555 A N 3.406 126.237 122.820 0.018 0.000 2.269 1555 A HA 0.963 5.278 4.320 -0.009 0.000 0.319 1555 A C 0.648 178.199 177.584 -0.055 0.000 1.110 1555 A CA -0.248 51.775 52.037 -0.023 0.000 0.847 1555 A CB 0.946 19.949 19.000 0.004 0.000 1.161 1555 A HN 1.693 nan 8.150 nan 0.000 0.497 1556 G N -1.737 107.012 108.800 -0.085 0.000 2.506 1556 G HA2 0.535 4.489 3.960 -0.009 0.000 0.292 1556 G HA3 0.535 4.489 3.960 -0.009 0.000 0.292 1556 G C -1.820 173.023 174.900 -0.095 0.000 1.425 1556 G CA -0.326 44.721 45.100 -0.087 0.000 0.788 1556 G HN 1.062 nan 8.290 nan 0.000 0.490 1557 V N 0.345 120.212 119.914 -0.080 0.000 2.513 1557 V HA 0.489 4.603 4.120 -0.009 0.000 0.299 1557 V C 0.477 176.526 176.094 -0.076 0.000 1.035 1557 V CA -0.770 61.485 62.300 -0.074 0.000 0.889 1557 V CB 1.627 33.418 31.823 -0.054 0.000 0.988 1557 V HN 0.667 nan 8.190 nan 0.000 0.440 1558 V N 4.864 124.735 119.914 -0.072 0.000 2.585 1558 V HA 0.143 4.258 4.120 -0.009 0.000 0.296 1558 V C 0.808 176.859 176.094 -0.070 0.000 1.035 1558 V CA 0.264 62.537 62.300 -0.045 0.000 1.084 1558 V CB 0.827 32.655 31.823 0.009 0.000 0.953 1558 V HN 0.914 nan 8.190 nan 0.000 0.483 1559 K N 2.188 122.532 120.400 -0.094 0.000 2.477 1559 K HA 0.423 4.738 4.320 -0.009 0.000 0.208 1559 K C 0.244 176.759 176.600 -0.141 0.000 1.117 1559 K CA 0.552 56.773 56.287 -0.110 0.000 1.039 1559 K CB 1.331 33.769 32.500 -0.104 0.000 0.937 1559 K HN 0.913 nan 8.250 nan 0.000 0.570 1560 G N -0.471 108.223 108.800 -0.176 0.000 2.667 1560 G HA2 0.368 4.323 3.960 -0.009 0.000 0.294 1560 G HA3 0.368 4.323 3.960 -0.009 0.000 0.294 1560 G C -1.963 172.878 174.900 -0.098 0.000 1.467 1560 G CA -0.649 44.370 45.100 -0.134 0.000 0.852 1560 G HN 0.062 nan 8.290 nan 0.000 0.521 1561 H N 1.234 120.418 119.070 0.189 0.000 2.609 1561 H HA 0.585 5.135 4.556 -0.010 0.000 0.344 1561 H C -0.329 175.092 175.328 0.156 0.000 1.040 1561 H CA -0.513 55.604 56.048 0.114 0.000 1.216 1561 H CB 2.200 31.969 29.762 0.011 0.000 1.529 1561 H HN 0.278 nan 8.280 nan 0.000 0.519 1562 R N 1.951 122.614 120.500 0.271 0.000 2.628 1562 R HA 0.287 4.622 4.340 -0.009 0.000 0.288 1562 R C -0.498 175.834 176.300 0.054 0.000 0.980 1562 R CA -0.788 55.361 56.100 0.083 0.000 0.891 1562 R CB 2.889 33.089 30.300 -0.167 0.000 1.188 1562 R HN 0.528 nan 8.270 nan 0.000 0.450 1563 K N 2.236 122.643 120.400 0.012 0.000 2.404 1563 K HA 0.171 4.485 4.320 -0.009 0.000 0.257 1563 K C -0.775 175.823 176.600 -0.004 0.000 1.026 1563 K CA -0.312 55.997 56.287 0.036 0.000 0.951 1563 K CB 0.861 33.368 32.500 0.011 0.000 1.203 1563 K HN 0.275 nan 8.250 nan 0.000 0.446 1564 E N 2.453 122.673 120.200 0.034 0.000 2.055 1564 E HA 0.042 4.387 4.350 -0.009 0.000 0.274 1564 E C -0.533 176.089 176.600 0.037 0.000 0.949 1564 E CA -0.099 56.266 56.400 -0.058 0.000 0.775 1564 E CB 1.348 30.869 29.700 -0.298 0.000 1.097 1564 E HN 0.801 nan 8.360 nan 0.000 0.404 1565 S N 1.783 117.482 115.700 -0.001 0.000 3.524 1565 S HA -0.235 4.229 4.470 -0.009 0.000 0.377 1565 S C 0.951 175.566 174.600 0.026 0.000 0.949 1565 S CA 0.888 59.093 58.200 0.008 0.000 1.264 1565 S CB -2.129 61.072 63.200 0.001 0.000 0.918 1565 S HN 1.168 nan 8.310 nan 0.000 0.517 1566 G N -0.577 108.236 108.800 0.023 0.000 2.141 1566 G HA2 -0.209 3.746 3.960 -0.009 0.000 0.242 1566 G HA3 -0.209 3.746 3.960 -0.009 0.000 0.242 1566 G C -0.331 174.581 174.900 0.021 0.000 0.982 1566 G CA 0.305 45.414 45.100 0.016 0.000 0.662 1566 G HN 0.962 nan 8.290 nan 0.000 0.527 1567 E N -0.343 119.891 120.200 0.057 0.000 2.272 1567 E HA 0.544 4.889 4.350 -0.009 0.000 0.269 1567 E C -0.552 176.078 176.600 0.050 0.000 0.877 1567 E CA -0.958 55.458 56.400 0.026 0.000 0.755 1567 E CB 2.408 32.124 29.700 0.028 0.000 1.192 1567 E HN 0.121 nan 8.360 nan 0.000 0.422 1568 L N 3.728 124.901 121.223 -0.083 0.000 2.292 1568 L HA 0.402 4.737 4.340 -0.009 0.000 0.284 1568 L C -1.461 175.293 176.870 -0.192 0.000 1.065 1568 L CA -0.308 54.479 54.840 -0.088 0.000 0.806 1568 L CB 0.183 42.140 42.059 -0.169 0.000 1.175 1568 L HN 0.622 nan 8.230 nan 0.000 0.431 1569 Y N 3.467 123.730 120.300 -0.062 0.000 2.462 1569 Y HA 0.425 4.968 4.550 -0.011 0.000 0.346 1569 Y C -0.762 175.269 175.900 0.219 0.000 0.976 1569 Y CA -0.564 57.604 58.100 0.113 0.000 1.044 1569 Y CB 1.773 40.254 38.460 0.035 0.000 1.230 1569 Y HN 0.372 nan 8.280 nan 0.000 0.455 1570 Y N 0.253 120.891 120.300 0.564 0.000 2.387 1570 Y HA 0.432 4.977 4.550 -0.008 0.000 0.336 1570 Y C 0.238 176.391 175.900 0.421 0.000 1.067 1570 Y CA -0.701 57.667 58.100 0.446 0.000 1.114 1570 Y CB 2.135 40.753 38.460 0.263 0.000 1.208 1570 Y HN 0.461 nan 8.280 nan 0.000 0.458 1571 S N 4.553 120.392 115.700 0.231 0.000 2.404 1571 S HA 0.497 4.962 4.470 -0.009 0.000 0.309 1571 S C -0.832 173.701 174.600 -0.111 0.000 1.076 1571 S CA -0.624 57.356 58.200 -0.365 0.000 1.095 1571 S CB -0.472 62.267 63.200 -0.769 0.000 0.972 1571 S HN 0.411 nan 8.310 nan 0.000 0.484 1572 I N 4.241 124.803 120.570 -0.013 0.000 2.359 1572 I HA 0.407 4.572 4.170 -0.009 0.000 0.294 1572 I C 0.454 176.543 176.117 -0.047 0.000 0.987 1572 I CA -0.559 60.728 61.300 -0.022 0.000 1.225 1572 I CB 1.441 39.401 38.000 -0.067 0.000 1.366 1572 I HN 0.694 nan 8.210 nan 0.000 0.466 1573 E N 6.408 126.566 120.200 -0.069 0.000 2.175 1573 E HA 0.406 4.750 4.350 -0.009 0.000 0.278 1573 E C -0.948 175.627 176.600 -0.041 0.000 0.969 1573 E CA -0.670 55.694 56.400 -0.060 0.000 0.796 1573 E CB 1.489 31.149 29.700 -0.067 0.000 1.104 1573 E HN 0.533 nan 8.360 nan 0.000 0.395 1574 K N 4.062 124.448 120.400 -0.023 0.000 2.601 1574 K HA 0.134 4.449 4.320 -0.009 0.000 0.249 1574 K C -1.164 175.431 176.600 -0.008 0.000 0.966 1574 K CA -0.349 55.930 56.287 -0.013 0.000 0.827 1574 K CB 0.898 33.399 32.500 0.001 0.000 1.178 1574 K HN 0.653 nan 8.250 nan 0.000 0.437 1575 E N 2.564 122.759 120.200 -0.010 0.000 2.271 1575 E HA -0.242 4.103 4.350 -0.009 0.000 0.223 1575 E C 0.419 177.013 176.600 -0.010 0.000 1.223 1575 E CA 0.666 57.062 56.400 -0.007 0.000 0.704 1575 E CB -1.572 28.128 29.700 0.000 0.000 1.194 1575 E HN 1.162 nan 8.360 nan 0.000 0.375 1576 G N -0.093 108.697 108.800 -0.017 0.000 2.168 1576 G HA2 -0.376 3.579 3.960 -0.009 0.000 0.263 1576 G HA3 -0.376 3.579 3.960 -0.009 0.000 0.263 1576 G C 0.100 174.986 174.900 -0.024 0.000 0.977 1576 G CA 1.016 46.104 45.100 -0.020 0.000 0.659 1576 G HN 0.389 nan 8.290 nan 0.000 0.533 1577 Q N -1.064 118.720 119.800 -0.026 0.000 2.421 1577 Q HA 0.681 5.016 4.340 -0.009 0.000 0.280 1577 Q C -0.133 175.837 176.000 -0.050 0.000 1.085 1577 Q CA -0.941 54.841 55.803 -0.034 0.000 0.807 1577 Q CB 1.843 30.568 28.738 -0.021 0.000 1.405 1577 Q HN 0.383 nan 8.270 nan 0.000 0.419 1578 R N 1.037 121.486 120.500 -0.086 0.000 2.711 1578 R HA 0.633 4.968 4.340 -0.009 0.000 0.284 1578 R C -0.825 175.372 176.300 -0.172 0.000 0.968 1578 R CA -0.802 55.213 56.100 -0.141 0.000 0.924 1578 R CB 1.898 32.056 30.300 -0.237 0.000 1.162 1578 R HN 0.363 nan 8.270 nan 0.000 0.465 1579 K N 1.033 121.341 120.400 -0.152 0.000 2.482 1579 K HA 0.354 4.669 4.320 -0.009 0.000 0.257 1579 K C -1.328 175.154 176.600 -0.196 0.000 0.969 1579 K CA -0.772 55.418 56.287 -0.162 0.000 0.842 1579 K CB 1.942 34.406 32.500 -0.060 0.000 1.359 1579 K HN 0.360 nan 8.250 nan 0.000 0.441 1580 W N 1.017 122.286 121.300 -0.050 0.000 2.438 1580 W HA 0.401 5.060 4.660 -0.002 0.000 0.324 1580 W C -0.546 175.899 176.519 -0.123 0.000 1.119 1580 W CA -0.262 57.116 57.345 0.054 0.000 1.221 1580 W CB 0.713 30.212 29.460 0.065 0.000 1.253 1580 W HN 0.379 nan 8.180 nan 0.000 0.555 1581 Y N 2.068 122.663 120.300 0.493 0.000 2.442 1581 Y HA 0.303 4.852 4.550 -0.002 0.000 0.344 1581 Y C 0.364 176.441 175.900 0.295 0.000 0.976 1581 Y CA -1.534 56.756 58.100 0.316 0.000 1.040 1581 Y CB 1.523 40.104 38.460 0.203 0.000 1.228 1581 Y HN 0.092 nan 8.280 nan 0.000 0.451 1582 K N 2.014 122.554 120.400 0.233 0.000 2.295 1582 K HA 0.114 4.429 4.320 -0.009 0.000 0.270 1582 K C 1.176 177.854 176.600 0.131 0.000 1.011 1582 K CA -0.349 55.897 56.287 -0.069 0.000 0.953 1582 K CB 1.043 33.463 32.500 -0.134 0.000 0.956 1582 K HN 0.807 nan 8.250 nan 0.000 0.477 1583 R N 2.512 123.061 120.500 0.081 0.000 2.140 1583 R HA -0.224 4.111 4.340 -0.009 0.000 0.250 1583 R C 1.946 178.377 176.300 0.219 0.000 1.150 1583 R CA 2.269 58.541 56.100 0.286 0.000 0.966 1583 R CB -0.246 30.143 30.300 0.148 0.000 0.869 1583 R HN 0.692 nan 8.270 nan 0.000 0.445 1584 M N -0.328 119.349 119.600 0.128 0.000 2.549 1584 M HA 0.004 4.479 4.480 -0.009 0.000 0.260 1584 M C 1.556 177.936 176.300 0.133 0.000 1.076 1584 M CA 1.682 57.062 55.300 0.133 0.000 1.090 1584 M CB 0.093 32.749 32.600 0.092 0.000 1.418 1584 M HN 0.421 nan 8.290 nan 0.000 0.486 1585 A N -0.011 122.892 122.820 0.137 0.000 2.195 1585 A HA 0.209 4.524 4.320 -0.009 0.000 0.210 1585 A C 0.686 178.289 177.584 0.031 0.000 1.165 1585 A CA 0.329 52.441 52.037 0.124 0.000 0.806 1585 A CB -0.371 18.773 19.000 0.239 0.000 0.847 1585 A HN 0.407 nan 8.150 nan 0.000 0.482 1586 V N -0.922 118.988 119.914 -0.006 0.000 2.432 1586 V HA 0.717 4.832 4.120 -0.009 0.000 0.275 1586 V C -0.419 175.600 176.094 -0.124 0.000 1.043 1586 V CA -0.686 61.505 62.300 -0.183 0.000 0.925 1586 V CB 0.517 32.076 31.823 -0.440 0.000 0.985 1586 V HN 0.219 nan 8.190 nan 0.000 0.466 1587 I N 4.340 124.815 120.570 -0.158 0.000 3.002 1587 I HA 0.553 4.718 4.170 -0.009 0.000 0.310 1587 I C -0.746 175.322 176.117 -0.083 0.000 1.087 1587 I CA -0.986 60.232 61.300 -0.136 0.000 1.017 1587 I CB 2.563 40.401 38.000 -0.270 0.000 1.226 1587 I HN 0.487 nan 8.210 nan 0.000 0.443 1588 L N 2.346 123.579 121.223 0.016 0.000 2.356 1588 L HA 0.402 4.737 4.340 -0.009 0.000 0.277 1588 L C 0.236 177.260 176.870 0.257 0.000 0.996 1588 L CA -0.544 54.330 54.840 0.057 0.000 0.822 1588 L CB 1.949 43.942 42.059 -0.110 0.000 1.256 1588 L HN 0.721 nan 8.230 nan 0.000 0.413 1589 S N 2.686 118.505 115.700 0.199 0.000 2.606 1589 S HA 0.126 4.591 4.470 -0.009 0.000 0.257 1589 S C 1.142 175.767 174.600 0.042 0.000 1.327 1589 S CA -0.665 57.547 58.200 0.019 0.000 0.984 1589 S CB 1.020 64.231 63.200 0.019 0.000 0.941 1589 S HN 0.677 nan 8.310 nan 0.000 0.576 1590 L N 0.488 121.673 121.223 -0.063 0.000 2.042 1590 L HA -0.126 4.209 4.340 -0.009 0.000 0.210 1590 L C 2.498 179.410 176.870 0.070 0.000 1.076 1590 L CA 2.580 57.476 54.840 0.093 0.000 0.749 1590 L CB -1.354 40.682 42.059 -0.038 0.000 0.893 1590 L HN 1.083 nan 8.230 nan 0.000 0.432 1591 E N -0.510 119.687 120.200 -0.006 0.000 2.077 1591 E HA -0.274 4.071 4.350 -0.009 0.000 0.193 1591 E C 2.081 178.658 176.600 -0.039 0.000 0.989 1591 E CA 1.429 57.818 56.400 -0.018 0.000 0.800 1591 E CB 0.006 29.691 29.700 -0.025 0.000 0.746 1591 E HN 0.650 nan 8.360 nan 0.000 0.452 1592 Q N -0.499 119.274 119.800 -0.047 0.000 2.119 1592 Q HA -0.069 4.266 4.340 -0.009 0.000 0.201 1592 Q C 2.229 178.115 176.000 -0.190 0.000 0.972 1592 Q CA 1.073 56.823 55.803 -0.089 0.000 0.847 1592 Q CB -0.125 28.572 28.738 -0.068 0.000 0.903 1592 Q HN 0.373 nan 8.270 nan 0.000 0.433 1593 G N 1.582 110.212 108.800 -0.283 0.000 2.418 1593 G HA2 -0.262 3.693 3.960 -0.009 0.000 0.217 1593 G HA3 -0.262 3.693 3.960 -0.009 0.000 0.217 1593 G C 1.285 175.923 174.900 -0.436 0.000 1.158 1593 G CA 0.749 45.392 45.100 -0.760 0.000 0.771 1593 G HN 0.238 nan 8.290 nan 0.000 0.545 1594 N N 0.874 119.475 118.700 -0.165 0.000 2.149 1594 N HA -0.081 4.654 4.740 -0.009 0.000 0.188 1594 N C 2.263 177.735 175.510 -0.063 0.000 1.019 1594 N CA 0.702 53.713 53.050 -0.065 0.000 0.857 1594 N CB -0.339 38.144 38.487 -0.006 0.000 0.997 1594 N HN 0.376 nan 8.380 nan 0.000 0.426 1595 R N 0.492 120.948 120.500 -0.073 0.000 2.159 1595 R HA 0.001 4.335 4.340 -0.009 0.000 0.237 1595 R C 1.708 177.997 176.300 -0.018 0.000 1.131 1595 R CA 0.743 56.818 56.100 -0.041 0.000 0.982 1595 R CB -0.179 30.094 30.300 -0.045 0.000 0.868 1595 R HN 0.264 nan 8.270 nan 0.000 0.453 1596 L N -0.662 120.530 121.223 -0.050 0.000 2.554 1596 L HA 0.134 4.469 4.340 -0.009 0.000 0.225 1596 L C 2.393 179.320 176.870 0.094 0.000 1.104 1596 L CA 0.001 54.873 54.840 0.052 0.000 0.866 1596 L CB -0.139 41.874 42.059 -0.077 0.000 1.047 1596 L HN 0.060 nan 8.230 nan 0.000 0.468 1597 R N 0.910 121.407 120.500 -0.006 0.000 2.103 1597 R HA -0.218 4.117 4.340 -0.009 0.000 0.242 1597 R C 1.964 178.285 176.300 0.035 0.000 1.142 1597 R CA 1.828 57.940 56.100 0.021 0.000 0.960 1597 R CB 0.130 30.441 30.300 0.019 0.000 0.858 1597 R HN 0.310 nan 8.270 nan 0.000 0.439 1598 E N 0.122 120.332 120.200 0.017 0.000 2.017 1598 E HA -0.238 4.107 4.350 -0.009 0.000 0.193 1598 E C 1.945 178.514 176.600 -0.051 0.000 0.997 1598 E CA 1.450 57.844 56.400 -0.009 0.000 0.804 1598 E CB -0.248 29.444 29.700 -0.015 0.000 0.757 1598 E HN 0.355 nan 8.360 nan 0.000 0.448 1599 Q N -0.697 119.052 119.800 -0.085 0.000 2.020 1599 Q HA -0.140 4.195 4.340 -0.009 0.000 0.202 1599 Q C 0.845 176.564 176.000 -0.469 0.000 0.982 1599 Q CA 1.389 56.999 55.803 -0.321 0.000 0.838 1599 Q CB 0.037 28.490 28.738 -0.474 0.000 0.899 1599 Q HN 0.403 nan 8.270 nan 0.000 0.423 1600 Y N -0.722 119.556 120.300 -0.035 0.000 2.571 1600 Y HA 0.295 4.831 4.550 -0.023 0.000 0.275 1600 Y C 1.498 177.378 175.900 -0.034 0.000 1.179 1600 Y CA -0.158 57.920 58.100 -0.037 0.000 1.242 1600 Y CB -0.264 38.171 38.460 -0.042 0.000 1.126 1600 Y HN 0.187 nan 8.280 nan 0.000 0.524 1601 G N 1.500 110.335 108.800 0.058 0.000 2.976 1601 G HA2 -0.203 3.752 3.960 -0.009 0.000 0.211 1601 G HA3 -0.203 3.752 3.960 -0.009 0.000 0.211 1601 G C 0.502 175.425 174.900 0.039 0.000 1.319 1601 G CA 1.600 46.728 45.100 0.047 0.000 0.773 1601 G HN 0.512 nan 8.290 nan 0.000 0.769 1602 L N 0.000 121.229 121.223 0.010 0.000 2.949 1602 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 1602 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 1602 L CB 0.000 42.024 42.059 -0.059 0.000 0.961 1602 L HN 0.000 nan 8.230 nan 0.000 0.502