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 3lgf_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 0.000 174.506 174.600 -0.156 0.000 1.055 1485 S CA 0.000 58.082 58.200 -0.196 0.000 1.107 1485 S CB 0.000 63.167 63.200 -0.054 0.000 0.593 1486 F N 0.891 120.867 119.950 0.043 0.000 2.811 1486 F HA 0.264 5.269 4.527 0.795 0.000 0.301 1486 F C 1.119 176.914 175.800 -0.009 0.000 1.151 1486 F CA -0.474 57.514 58.000 -0.020 0.000 1.412 1486 F CB -0.174 38.743 39.000 -0.137 0.000 1.113 1486 F HN 0.401 nan 8.300 nan 0.000 0.579 1487 V N 0.707 120.723 119.914 0.171 0.000 2.529 1487 V HA 0.328 4.923 4.120 0.792 0.000 0.292 1487 V C 1.234 177.376 176.094 0.080 0.000 1.028 1487 V CA 1.031 63.403 62.300 0.121 0.000 1.074 1487 V CB 0.219 32.099 31.823 0.095 0.000 0.958 1487 V HN 0.625 nan 8.190 nan 0.000 0.481 1488 G N 4.022 112.859 108.800 0.062 0.000 2.213 1488 G HA2 -0.197 4.238 3.960 0.792 0.000 0.236 1488 G HA3 -0.197 4.238 3.960 0.792 0.000 0.236 1488 G C 0.068 174.990 174.900 0.037 0.000 0.991 1488 G CA -0.132 44.994 45.100 0.042 0.000 0.629 1488 G HN 0.563 nan 8.290 nan 0.000 0.517 1489 L N 1.242 122.493 121.223 0.047 0.000 2.416 1489 L HA 0.421 5.236 4.340 0.792 0.000 0.272 1489 L C 1.260 178.131 176.870 0.003 0.000 1.161 1489 L CA -0.493 54.367 54.840 0.033 0.000 0.845 1489 L CB 0.593 42.682 42.059 0.050 0.000 1.119 1489 L HN 0.128 nan 8.230 nan 0.000 0.464 1490 R N 2.212 122.714 120.500 0.003 0.000 2.340 1490 R HA 0.513 5.328 4.340 0.792 0.000 0.300 1490 R C -0.530 175.764 176.300 -0.010 0.000 1.069 1490 R CA -0.288 55.810 56.100 -0.002 0.000 0.984 1490 R CB 1.326 31.630 30.300 0.006 0.000 1.003 1490 R HN 0.547 nan 8.270 nan 0.000 0.459 1491 V N -0.608 119.300 119.914 -0.010 0.000 3.165 1491 V HA 0.655 5.250 4.120 0.792 0.000 0.309 1491 V C -0.928 175.194 176.094 0.048 0.000 1.267 1491 V CA -0.927 61.367 62.300 -0.009 0.000 1.067 1491 V CB 2.324 34.114 31.823 -0.055 0.000 1.082 1491 V HN 0.339 nan 8.190 nan 0.000 0.451 1492 V N 1.055 121.018 119.914 0.082 0.000 2.407 1492 V HA 0.916 5.510 4.120 0.792 0.000 0.291 1492 V C 0.280 176.567 176.094 0.323 0.000 1.018 1492 V CA 0.230 62.642 62.300 0.187 0.000 0.842 1492 V CB 0.806 32.696 31.823 0.110 0.000 0.996 1492 V HN 1.494 nan 8.190 nan 0.000 0.426 1493 A N 4.127 127.199 122.820 0.421 0.000 2.401 1493 A HA 0.743 5.538 4.320 0.792 0.000 0.310 1493 A C -0.423 177.390 177.584 0.381 0.000 1.075 1493 A CA -0.864 51.413 52.037 0.400 0.000 0.746 1493 A CB 1.560 20.691 19.000 0.218 0.000 1.277 1493 A HN 0.729 nan 8.150 nan 0.000 0.425 1494 K N 2.150 122.496 120.400 -0.090 0.000 2.368 1494 K HA 0.074 4.869 4.320 0.792 0.000 0.282 1494 K C -0.835 175.819 176.600 0.090 0.000 1.035 1494 K CA -0.259 55.746 56.287 -0.470 0.000 0.973 1494 K CB 0.527 32.475 32.500 -0.919 0.000 0.957 1494 K HN 0.772 nan 8.250 nan 0.000 0.474 1495 W N 5.029 126.295 121.300 -0.056 0.000 2.342 1495 W HA 0.053 5.173 4.660 0.767 0.000 0.310 1495 W C 0.731 177.203 176.519 -0.079 0.000 1.128 1495 W CA -0.343 56.950 57.345 -0.087 0.000 1.322 1495 W CB 1.464 30.819 29.460 -0.174 0.000 1.251 1495 W HN 0.777 nan 8.180 nan 0.000 0.439 1496 S N 2.778 118.180 115.700 -0.496 0.000 2.383 1496 S HA -0.214 4.731 4.470 0.792 0.000 0.229 1496 S C 2.095 176.528 174.600 -0.278 0.000 1.030 1496 S CA 2.151 60.143 58.200 -0.347 0.000 1.002 1496 S CB -0.046 62.948 63.200 -0.343 0.000 0.829 1496 S HN 0.651 nan 8.310 nan 0.000 0.467 1497 S N 1.736 117.179 115.700 -0.428 0.000 2.382 1497 S HA -0.127 4.818 4.470 0.792 0.000 0.228 1497 S C 1.472 176.094 174.600 0.037 0.000 1.027 1497 S CA 1.790 59.900 58.200 -0.149 0.000 0.991 1497 S CB -0.431 62.730 63.200 -0.067 0.000 0.823 1497 S HN 0.880 nan 8.310 nan 0.000 0.469 1498 N N -1.154 117.651 118.700 0.175 0.000 2.166 1498 N HA 0.240 5.455 4.740 0.792 0.000 0.213 1498 N C 1.058 176.718 175.510 0.249 0.000 1.222 1498 N CA 1.006 54.191 53.050 0.225 0.000 0.900 1498 N CB -0.195 38.446 38.487 0.257 0.000 1.055 1498 N HN 0.365 nan 8.380 nan 0.000 0.515 1499 G N -0.688 108.201 108.800 0.148 0.000 2.205 1499 G HA2 -0.321 4.114 3.960 0.792 0.000 0.261 1499 G HA3 -0.321 4.114 3.960 0.792 0.000 0.261 1499 G C -0.353 174.543 174.900 -0.007 0.000 0.980 1499 G CA 0.407 45.522 45.100 0.025 0.000 0.632 1499 G HN 0.430 nan 8.290 nan 0.000 0.533 1500 Y N -0.406 119.912 120.300 0.029 0.000 2.301 1500 Y HA 0.596 5.061 4.550 -0.143 0.000 0.328 1500 Y C 0.788 176.639 175.900 -0.082 0.000 1.242 1500 Y CA -0.408 57.675 58.100 -0.029 0.000 1.323 1500 Y CB 0.597 38.936 38.460 -0.201 0.000 1.266 1500 Y HN 0.067 nan 8.280 nan 0.000 0.527 1501 F N 1.683 121.572 119.950 -0.103 0.000 2.436 1501 F HA 0.444 5.429 4.527 0.764 0.000 0.340 1501 F C -0.907 174.786 175.800 -0.179 0.000 1.113 1501 F CA -0.851 57.153 58.000 0.008 0.000 1.022 1501 F CB 0.855 39.854 39.000 -0.001 0.000 1.128 1501 F HN 0.318 nan 8.300 nan 0.000 0.466 1502 Y N 0.112 120.635 120.300 0.372 0.000 2.536 1502 Y HA 0.380 5.406 4.550 0.792 0.000 0.347 1502 Y C 0.098 176.215 175.900 0.361 0.000 1.000 1502 Y CA -1.335 56.937 58.100 0.287 0.000 1.051 1502 Y CB 1.999 40.530 38.460 0.118 0.000 1.259 1502 Y HN 0.558 nan 8.280 nan 0.000 0.468 1503 S N 0.667 116.600 115.700 0.389 0.000 2.562 1503 S HA 0.765 5.710 4.470 0.792 0.000 0.281 1503 S C 0.164 174.934 174.600 0.284 0.000 1.333 1503 S CA 0.197 58.562 58.200 0.275 0.000 1.052 1503 S CB 0.988 64.301 63.200 0.188 0.000 0.884 1503 S HN 1.094 nan 8.310 nan 0.000 0.506 1504 G N 1.333 110.207 108.800 0.122 0.000 2.561 1504 G HA2 0.558 4.992 3.960 0.792 0.000 0.310 1504 G HA3 0.558 4.992 3.960 0.792 0.000 0.310 1504 G C -1.935 172.931 174.900 -0.057 0.000 1.292 1504 G CA -0.999 44.091 45.100 -0.017 0.000 0.811 1504 G HN 0.679 nan 8.290 nan 0.000 0.482 1505 K N -0.087 120.254 120.400 -0.099 0.000 2.422 1505 K HA 0.483 5.278 4.320 0.792 0.000 0.251 1505 K C -0.719 175.837 176.600 -0.073 0.000 0.933 1505 K CA -0.759 55.493 56.287 -0.058 0.000 0.798 1505 K CB 2.801 35.291 32.500 -0.016 0.000 1.238 1505 K HN 0.373 nan 8.250 nan 0.000 0.428 1506 I N 2.399 122.944 120.570 -0.041 0.000 2.471 1506 I HA -0.042 4.603 4.170 0.792 0.000 0.286 1506 I C 1.525 177.669 176.117 0.045 0.000 1.079 1506 I CA 0.397 61.699 61.300 0.004 0.000 1.398 1506 I CB 0.930 38.937 38.000 0.013 0.000 1.403 1506 I HN 0.820 nan 8.210 nan 0.000 0.530 1507 T N 2.871 117.460 114.554 0.059 0.000 2.969 1507 T HA 0.228 5.053 4.350 0.792 0.000 0.250 1507 T C 0.670 175.418 174.700 0.080 0.000 1.021 1507 T CA -0.206 61.929 62.100 0.059 0.000 1.003 1507 T CB 0.439 69.332 68.868 0.042 0.000 1.040 1507 T HN 0.569 nan 8.240 nan 0.000 0.492 1508 R N 0.616 121.184 120.500 0.113 0.000 2.604 1508 R HA 0.340 5.155 4.340 0.792 0.000 0.270 1508 R C -2.252 174.145 176.300 0.163 0.000 1.052 1508 R CA -0.505 55.660 56.100 0.108 0.000 0.902 1508 R CB 1.821 32.158 30.300 0.063 0.000 1.233 1508 R HN 0.056 nan 8.270 nan 0.000 0.455 1509 D N 3.495 123.971 120.400 0.127 0.000 2.380 1509 D HA 0.115 5.230 4.640 0.792 0.000 0.230 1509 D C 0.608 176.855 176.300 -0.088 0.000 1.154 1509 D CA -0.111 53.906 54.000 0.028 0.000 0.859 1509 D CB 1.684 42.531 40.800 0.078 0.000 1.045 1509 D HN 0.287 nan 8.370 nan 0.000 0.495 1510 V N 3.116 122.924 119.914 -0.176 0.000 3.306 1510 V HA 0.231 4.826 4.120 0.792 0.000 0.264 1510 V C 1.273 177.287 176.094 -0.133 0.000 1.149 1510 V CA 0.999 63.229 62.300 -0.118 0.000 1.143 1510 V CB -1.068 30.700 31.823 -0.093 0.000 0.767 1510 V HN 0.913 nan 8.190 nan 0.000 0.476 1511 G N -0.808 107.870 108.800 -0.204 0.000 2.663 1511 G HA2 0.358 4.793 3.960 0.792 0.000 0.686 1511 G HA3 0.358 4.793 3.960 0.792 0.000 0.686 1511 G C 0.223 175.035 174.900 -0.146 0.000 1.246 1511 G CA -0.690 44.323 45.100 -0.146 0.000 0.795 1511 G HN 1.573 nan 8.290 nan 0.000 0.627 1512 A N -0.607 122.157 122.820 -0.094 0.000 2.832 1512 A HA 0.403 5.198 4.320 0.792 0.000 0.280 1512 A C 2.371 179.919 177.584 -0.059 0.000 1.464 1512 A CA 1.902 53.905 52.037 -0.057 0.000 0.804 1512 A CB -1.531 17.444 19.000 -0.042 0.000 1.020 1512 A HN 3.362 nan 8.150 nan 0.000 0.563 1513 G N -2.384 106.359 108.800 -0.095 0.000 2.157 1513 G HA2 -0.211 4.224 3.960 0.792 0.000 0.239 1513 G HA3 -0.211 4.224 3.960 0.792 0.000 0.239 1513 G C -0.048 174.794 174.900 -0.098 0.000 0.982 1513 G CA 0.839 45.922 45.100 -0.028 0.000 0.650 1513 G HN 1.126 nan 8.290 nan 0.000 0.527 1514 K N -0.456 119.763 120.400 -0.302 0.000 2.207 1514 K HA 0.687 5.482 4.320 0.792 0.000 0.255 1514 K C -1.114 175.154 176.600 -0.553 0.000 0.941 1514 K CA -0.717 55.424 56.287 -0.243 0.000 0.825 1514 K CB 1.607 34.039 32.500 -0.114 0.000 1.119 1514 K HN 0.161 nan 8.250 nan 0.000 0.430 1515 Y N 0.524 120.846 120.300 0.036 0.000 2.512 1515 Y HA 0.297 5.321 4.550 0.791 0.000 0.348 1515 Y C -0.090 175.825 175.900 0.024 0.000 0.990 1515 Y CA -0.997 57.126 58.100 0.039 0.000 1.033 1515 Y CB 1.903 40.387 38.460 0.040 0.000 1.259 1515 Y HN 0.383 nan 8.280 nan 0.000 0.461 1516 K N 2.112 122.606 120.400 0.157 0.000 2.205 1516 K HA 0.584 5.379 4.320 0.792 0.000 0.279 1516 K C -1.696 174.948 176.600 0.074 0.000 1.027 1516 K CA -0.322 56.026 56.287 0.101 0.000 0.932 1516 K CB 0.563 33.108 32.500 0.075 0.000 1.032 1516 K HN 0.645 nan 8.250 nan 0.000 0.466 1517 L N 5.012 126.248 121.223 0.021 0.000 2.356 1517 L HA 0.415 5.230 4.340 0.792 0.000 0.277 1517 L C -1.478 175.310 176.870 -0.138 0.000 0.996 1517 L CA -0.847 53.908 54.840 -0.143 0.000 0.822 1517 L CB 1.652 43.494 42.059 -0.361 0.000 1.256 1517 L HN 0.584 nan 8.230 nan 0.000 0.413 1518 L N 4.903 126.047 121.223 -0.132 0.000 2.262 1518 L HA 0.530 5.345 4.340 0.792 0.000 0.288 1518 L C -0.890 175.933 176.870 -0.079 0.000 1.035 1518 L CA 0.247 55.072 54.840 -0.025 0.000 0.820 1518 L CB 0.179 42.251 42.059 0.021 0.000 1.204 1518 L HN 0.297 nan 8.230 nan 0.000 0.424 1519 F N 2.833 122.856 119.950 0.122 0.000 2.406 1519 F HA 0.171 5.179 4.527 0.801 0.000 0.327 1519 F C 1.514 177.360 175.800 0.076 0.000 1.153 1519 F CA 0.002 58.060 58.000 0.098 0.000 1.218 1519 F CB 0.451 39.480 39.000 0.048 0.000 1.215 1519 F HN 0.529 nan 8.300 nan 0.000 0.570 1520 D N 0.465 121.022 120.400 0.261 0.000 2.309 1520 D HA -0.140 4.975 4.640 0.792 0.000 0.212 1520 D C 1.432 177.815 176.300 0.139 0.000 0.968 1520 D CA 1.175 55.271 54.000 0.160 0.000 0.882 1520 D CB -0.371 40.513 40.800 0.141 0.000 0.918 1520 D HN 0.531 nan 8.370 nan 0.000 0.503 1521 D N -1.359 119.138 120.400 0.163 0.000 2.340 1521 D HA 0.121 5.236 4.640 0.792 0.000 0.220 1521 D C 1.545 177.942 176.300 0.161 0.000 1.039 1521 D CA 0.700 54.784 54.000 0.140 0.000 0.866 1521 D CB -0.029 40.832 40.800 0.100 0.000 0.913 1521 D HN 0.179 nan 8.370 nan 0.000 0.523 1522 G N -0.893 108.010 108.800 0.171 0.000 2.179 1522 G HA2 -0.266 4.169 3.960 0.792 0.000 0.220 1522 G HA3 -0.266 4.169 3.960 0.792 0.000 0.220 1522 G C -0.147 174.804 174.900 0.085 0.000 0.990 1522 G CA -0.231 44.921 45.100 0.087 0.000 0.646 1522 G HN 0.381 nan 8.290 nan 0.000 0.517 1523 Y N 1.703 122.043 120.300 0.067 0.000 2.336 1523 Y HA 0.506 5.540 4.550 0.806 0.000 0.331 1523 Y C 1.010 177.103 175.900 0.322 0.000 1.211 1523 Y CA 0.149 58.314 58.100 0.108 0.000 1.346 1523 Y CB 0.656 39.034 38.460 -0.136 0.000 1.271 1523 Y HN 0.275 nan 8.280 nan 0.000 0.538 1524 E N 2.357 122.821 120.200 0.439 0.000 2.317 1524 E HA 0.669 5.494 4.350 0.792 0.000 0.270 1524 E C -1.302 175.548 176.600 0.416 0.000 0.885 1524 E CA -0.969 55.668 56.400 0.394 0.000 0.760 1524 E CB 1.911 31.732 29.700 0.201 0.000 1.227 1524 E HN 0.711 nan 8.360 nan 0.000 0.434 1525 C N -0.783 118.743 119.300 0.377 0.000 3.295 1525 C HA 0.508 5.443 4.460 0.792 0.000 0.341 1525 C C -1.446 173.643 174.990 0.166 0.000 1.418 1525 C CA -1.091 58.073 59.018 0.243 0.000 1.240 1525 C CB 1.002 28.866 27.740 0.206 0.000 1.562 1525 C HN 0.647 nan 8.230 nan 0.000 0.457 1526 D N 0.766 121.220 120.400 0.090 0.000 2.256 1526 D HA 0.662 5.777 4.640 0.792 0.000 0.250 1526 D C -0.353 175.988 176.300 0.069 0.000 1.093 1526 D CA 0.100 54.142 54.000 0.070 0.000 0.882 1526 D CB 1.750 42.568 40.800 0.029 0.000 1.185 1526 D HN 0.626 nan 8.370 nan 0.000 0.437 1527 V N 2.390 122.364 119.914 0.099 0.000 2.789 1527 V HA 0.305 4.900 4.120 0.792 0.000 0.311 1527 V C 0.125 176.296 176.094 0.129 0.000 1.073 1527 V CA -0.956 61.406 62.300 0.102 0.000 0.921 1527 V CB 1.917 33.821 31.823 0.136 0.000 1.009 1527 V HN 0.378 nan 8.190 nan 0.000 0.426 1528 L N 2.582 123.861 121.223 0.092 0.000 2.456 1528 L HA 0.277 5.092 4.340 0.792 0.000 0.272 1528 L C 1.855 178.830 176.870 0.176 0.000 1.189 1528 L CA 0.594 55.503 54.840 0.115 0.000 0.846 1528 L CB 0.448 42.545 42.059 0.064 0.000 1.111 1528 L HN 0.902 nan 8.230 nan 0.000 0.475 1529 G N 2.043 110.998 108.800 0.259 0.000 2.462 1529 G HA2 -0.265 4.170 3.960 0.792 0.000 0.220 1529 G HA3 -0.265 4.170 3.960 0.792 0.000 0.220 1529 G C 1.424 176.379 174.900 0.090 0.000 1.121 1529 G CA 0.872 46.096 45.100 0.208 0.000 0.758 1529 G HN 0.859 nan 8.290 nan 0.000 0.559 1530 K N -0.121 120.339 120.400 0.100 0.000 2.442 1530 K HA 0.023 4.818 4.320 0.792 0.000 0.198 1530 K C 0.635 177.307 176.600 0.119 0.000 1.042 1530 K CA 1.368 57.707 56.287 0.086 0.000 0.958 1530 K CB 0.190 32.734 32.500 0.073 0.000 0.766 1530 K HN 0.058 nan 8.250 nan 0.000 0.474 1531 D N 0.700 121.172 120.400 0.121 0.000 2.402 1531 D HA 0.225 5.340 4.640 0.792 0.000 0.216 1531 D C -0.305 176.125 176.300 0.218 0.000 1.128 1531 D CA 0.018 54.111 54.000 0.155 0.000 0.833 1531 D CB 0.369 41.179 40.800 0.016 0.000 0.971 1531 D HN 0.243 nan 8.370 nan 0.000 0.503 1532 I N 1.349 122.012 120.570 0.154 0.000 2.378 1532 I HA 0.264 4.909 4.170 0.792 0.000 0.291 1532 I C -0.397 175.763 176.117 0.071 0.000 0.992 1532 I CA -0.667 60.693 61.300 0.099 0.000 1.154 1532 I CB 1.983 39.945 38.000 -0.064 0.000 1.315 1532 I HN -0.387 nan 8.210 nan 0.000 0.448 1533 L N 6.585 127.867 121.223 0.098 0.000 2.296 1533 L HA 0.345 5.160 4.340 0.792 0.000 0.286 1533 L C -0.127 176.740 176.870 -0.004 0.000 1.023 1533 L CA -0.738 54.125 54.840 0.038 0.000 0.812 1533 L CB 1.698 43.741 42.059 -0.027 0.000 1.223 1533 L HN 0.461 nan 8.230 nan 0.000 0.421 1534 L N 4.055 125.289 121.223 0.019 0.000 2.727 1534 L HA 0.219 5.034 4.340 0.792 0.000 0.237 1534 L C -0.575 176.332 176.870 0.062 0.000 1.370 1534 L CA 0.195 55.041 54.840 0.010 0.000 1.248 1534 L CB -0.543 41.509 42.059 -0.012 0.000 1.556 1534 L HN 0.607 nan 8.230 nan 0.000 0.420 1535 C N 1.010 120.277 119.300 -0.056 0.000 2.251 1535 C HA 0.593 5.528 4.460 0.792 0.000 0.323 1535 C C 0.024 174.972 174.990 -0.069 0.000 1.241 1535 C CA -0.882 58.041 59.018 -0.158 0.000 1.601 1535 C CB 0.280 27.822 27.740 -0.331 0.000 2.251 1535 C HN 0.592 nan 8.230 nan 0.000 0.488 1536 D N 4.262 124.633 120.400 -0.048 0.000 2.386 1536 D HA 0.439 5.554 4.640 0.792 0.000 0.247 1536 D C -2.247 173.998 176.300 -0.092 0.000 1.336 1536 D CA -0.619 53.355 54.000 -0.043 0.000 0.976 1536 D CB 1.423 42.211 40.800 -0.021 0.000 1.257 1536 D HN 0.313 nan 8.370 nan 0.000 0.570 1537 P HA 0.448 nan 4.420 nan 0.000 0.281 1537 P C 0.234 177.519 177.300 -0.025 0.000 1.281 1537 P CA -0.665 62.358 63.100 -0.129 0.000 0.811 1537 P CB 0.989 32.384 31.700 -0.508 0.000 1.154 1538 I N 1.205 121.881 120.570 0.178 0.000 2.710 1538 I HA 0.033 4.678 4.170 0.792 0.000 0.286 1538 I C -1.918 174.306 176.117 0.179 0.000 1.181 1538 I CA -1.352 59.980 61.300 0.053 0.000 1.430 1538 I CB -0.200 37.779 38.000 -0.034 0.000 1.367 1538 I HN 0.201 nan 8.210 nan 0.000 0.577 1539 P HA 0.150 nan 4.420 nan 0.000 0.274 1539 P C -0.471 176.928 177.300 0.165 0.000 1.231 1539 P CA -0.437 62.736 63.100 0.121 0.000 0.790 1539 P CB 0.457 32.160 31.700 0.005 0.000 0.951 1540 L N 2.792 124.118 121.223 0.171 0.000 2.573 1540 L HA -0.114 4.701 4.340 0.792 0.000 0.290 1540 L C 0.870 177.746 176.870 0.010 0.000 1.247 1540 L CA 0.863 55.706 54.840 0.005 0.000 0.876 1540 L CB -0.406 41.638 42.059 -0.026 0.000 1.123 1540 L HN 0.593 nan 8.230 nan 0.000 0.505 1541 D N -0.257 120.129 120.400 -0.024 0.000 3.028 1541 D HA -0.146 4.969 4.640 0.792 0.000 0.207 1541 D C 0.207 176.491 176.300 -0.026 0.000 1.100 1541 D CA 1.214 55.200 54.000 -0.023 0.000 0.995 1541 D CB -1.031 39.763 40.800 -0.010 0.000 1.108 1541 D HN 0.665 nan 8.370 nan 0.000 0.421 1542 T N 1.075 115.610 114.554 -0.032 0.000 2.869 1542 T HA 0.203 5.028 4.350 0.792 0.000 0.295 1542 T C 0.455 175.107 174.700 -0.080 0.000 0.987 1542 T CA -0.277 61.788 62.100 -0.058 0.000 1.109 1542 T CB 2.078 70.897 68.868 -0.082 0.000 0.932 1542 T HN 0.053 nan 8.240 nan 0.000 0.518 1543 E N 2.565 122.713 120.200 -0.086 0.000 2.259 1543 E HA 0.390 5.215 4.350 0.792 0.000 0.281 1543 E C -0.235 176.290 176.600 -0.124 0.000 1.037 1543 E CA -0.593 55.751 56.400 -0.094 0.000 0.854 1543 E CB 0.504 30.157 29.700 -0.078 0.000 1.051 1543 E HN 0.501 nan 8.360 nan 0.000 0.409 1544 V N 1.033 120.865 119.914 -0.136 0.000 3.164 1544 V HA 0.626 5.221 4.120 0.792 0.000 0.313 1544 V C -0.322 175.697 176.094 -0.125 0.000 1.188 1544 V CA -0.852 61.349 62.300 -0.164 0.000 1.058 1544 V CB 1.957 33.635 31.823 -0.242 0.000 1.110 1544 V HN 0.562 nan 8.190 nan 0.000 0.453 1545 T N 1.953 116.447 114.554 -0.100 0.000 2.772 1545 T HA 0.787 5.611 4.350 0.792 0.000 0.288 1545 T C -0.069 174.577 174.700 -0.091 0.000 0.994 1545 T CA 0.207 62.296 62.100 -0.019 0.000 0.951 1545 T CB 1.000 69.950 68.868 0.136 0.000 0.933 1545 T HN 1.300 nan 8.240 nan 0.000 0.447 1546 A N 3.564 126.285 122.820 -0.165 0.000 2.306 1546 A HA 0.760 5.555 4.320 0.792 0.000 0.314 1546 A C -0.801 176.691 177.584 -0.153 0.000 1.164 1546 A CA -0.626 51.173 52.037 -0.397 0.000 0.822 1546 A CB 0.306 18.799 19.000 -0.845 0.000 1.130 1546 A HN 0.638 nan 8.150 nan 0.000 0.496 1547 L N 1.902 123.056 121.223 -0.115 0.000 2.287 1547 L HA 0.431 5.246 4.340 0.792 0.000 0.287 1547 L C 0.643 177.537 176.870 0.040 0.000 1.022 1547 L CA 0.452 55.226 54.840 -0.111 0.000 0.814 1547 L CB 1.375 43.381 42.059 -0.087 0.000 1.217 1547 L HN 0.677 nan 8.230 nan 0.000 0.420 1548 S N 1.358 117.028 115.700 -0.051 0.000 2.632 1548 S HA 0.182 5.127 4.470 0.792 0.000 0.267 1548 S C 1.018 175.609 174.600 -0.015 0.000 1.276 1548 S CA -0.506 57.720 58.200 0.042 0.000 0.998 1548 S CB 1.171 64.422 63.200 0.085 0.000 0.953 1548 S HN 0.599 nan 8.310 nan 0.000 0.547 1549 E N 1.165 121.381 120.200 0.028 0.000 2.274 1549 E HA -0.087 4.738 4.350 0.792 0.000 0.194 1549 E C 0.446 177.044 176.600 -0.004 0.000 0.996 1549 E CA 0.842 57.247 56.400 0.009 0.000 0.840 1549 E CB -0.057 29.656 29.700 0.022 0.000 0.772 1549 E HN 0.581 nan 8.360 nan 0.000 0.491 1550 D N -0.204 120.221 120.400 0.042 0.000 2.460 1550 D HA 0.020 5.135 4.640 0.792 0.000 0.229 1550 D C -0.547 175.687 176.300 -0.110 0.000 1.170 1550 D CA -0.139 53.890 54.000 0.047 0.000 0.827 1550 D CB -0.492 40.424 40.800 0.193 0.000 0.973 1550 D HN 0.089 nan 8.370 nan 0.000 0.496 1551 E N -1.104 118.971 120.200 -0.209 0.000 2.694 1551 E HA -0.242 4.583 4.350 0.792 0.000 0.272 1551 E C -0.847 175.396 176.600 -0.595 0.000 1.040 1551 E CA 0.382 56.543 56.400 -0.400 0.000 0.809 1551 E CB -1.832 27.713 29.700 -0.257 0.000 1.389 1551 E HN 0.487 nan 8.360 nan 0.000 0.413 1552 Y N -0.625 119.470 120.300 -0.343 0.000 2.453 1552 Y HA 0.653 5.676 4.550 0.789 0.000 0.326 1552 Y C 0.515 176.128 175.900 -0.479 0.000 1.186 1552 Y CA -0.545 57.425 58.100 -0.217 0.000 1.200 1552 Y CB 0.909 39.333 38.460 -0.060 0.000 1.247 1552 Y HN -0.080 nan 8.280 nan 0.000 0.482 1553 F N -0.148 119.899 119.950 0.161 0.000 2.620 1553 F HA 0.738 5.829 4.527 0.941 0.000 0.320 1553 F C -0.409 175.436 175.800 0.075 0.000 1.069 1553 F CA -0.806 57.239 58.000 0.075 0.000 0.953 1553 F CB 2.385 41.396 39.000 0.019 0.000 1.322 1553 F HN 0.423 nan 8.300 nan 0.000 0.479 1554 S N 0.233 116.066 115.700 0.222 0.000 2.578 1554 S HA 0.820 5.765 4.470 0.792 0.000 0.272 1554 S C -1.329 173.306 174.600 0.058 0.000 1.145 1554 S CA -1.030 57.243 58.200 0.122 0.000 0.835 1554 S CB 1.066 64.315 63.200 0.082 0.000 1.104 1554 S HN 1.020 nan 8.310 nan 0.000 0.458 1555 A N 0.256 123.094 122.820 0.030 0.000 2.322 1555 A HA 0.941 5.736 4.320 0.792 0.000 0.269 1555 A C 0.617 178.178 177.584 -0.037 0.000 1.094 1555 A CA -0.041 51.988 52.037 -0.013 0.000 0.807 1555 A CB 0.251 19.243 19.000 -0.014 0.000 1.047 1555 A HN 1.979 nan 8.150 nan 0.000 0.487 1556 G N -1.155 107.603 108.800 -0.070 0.000 2.660 1556 G HA2 0.546 4.981 3.960 0.792 0.000 0.290 1556 G HA3 0.546 4.981 3.960 0.792 0.000 0.290 1556 G C -1.720 173.129 174.900 -0.085 0.000 1.432 1556 G CA -0.403 44.652 45.100 -0.074 0.000 0.807 1556 G HN 0.970 nan 8.290 nan 0.000 0.485 1557 V N 0.443 120.313 119.914 -0.073 0.000 2.459 1557 V HA 0.419 5.014 4.120 0.792 0.000 0.295 1557 V C 0.298 176.348 176.094 -0.075 0.000 1.029 1557 V CA -0.737 61.520 62.300 -0.072 0.000 0.874 1557 V CB 1.669 33.458 31.823 -0.056 0.000 0.985 1557 V HN 0.618 nan 8.190 nan 0.000 0.438 1558 V N 6.193 126.064 119.914 -0.071 0.000 2.450 1558 V HA 0.165 4.760 4.120 0.792 0.000 0.281 1558 V C 1.038 177.081 176.094 -0.085 0.000 1.019 1558 V CA 0.130 62.401 62.300 -0.049 0.000 1.062 1558 V CB 0.607 32.439 31.823 0.014 0.000 0.979 1558 V HN 0.837 nan 8.190 nan 0.000 0.477 1559 K N 3.139 123.469 120.400 -0.118 0.000 2.402 1559 K HA 0.351 5.146 4.320 0.792 0.000 0.203 1559 K C 0.539 177.032 176.600 -0.178 0.000 1.077 1559 K CA 0.453 56.658 56.287 -0.137 0.000 1.051 1559 K CB 1.649 34.073 32.500 -0.127 0.000 0.907 1559 K HN 0.799 nan 8.250 nan 0.000 0.554 1560 G N 0.493 109.159 108.800 -0.224 0.000 2.673 1560 G HA2 0.476 4.911 3.960 0.792 0.000 0.292 1560 G HA3 0.476 4.911 3.960 0.792 0.000 0.292 1560 G C -1.682 173.124 174.900 -0.157 0.000 1.450 1560 G CA -0.572 44.408 45.100 -0.199 0.000 0.837 1560 G HN 0.025 nan 8.290 nan 0.000 0.505 1561 H N 0.293 119.455 119.070 0.152 0.000 2.637 1561 H HA 0.678 5.707 4.556 0.789 0.000 0.363 1561 H C -0.551 174.904 175.328 0.212 0.000 1.131 1561 H CA -0.588 55.534 56.048 0.122 0.000 1.183 1561 H CB 2.744 32.506 29.762 -0.000 0.000 1.637 1561 H HN 0.606 nan 8.280 nan 0.000 0.531 1562 R N 1.922 122.634 120.500 0.353 0.000 2.564 1562 R HA 0.256 5.071 4.340 0.792 0.000 0.284 1562 R C -1.174 175.224 176.300 0.165 0.000 1.031 1562 R CA -0.832 55.395 56.100 0.212 0.000 0.904 1562 R CB 1.573 31.908 30.300 0.058 0.000 1.199 1562 R HN 0.436 nan 8.270 nan 0.000 0.443 1563 K N 2.686 123.144 120.400 0.096 0.000 2.156 1563 K HA 0.268 5.063 4.320 0.792 0.000 0.271 1563 K C -0.914 175.735 176.600 0.082 0.000 0.995 1563 K CA -0.404 55.932 56.287 0.082 0.000 0.890 1563 K CB 1.832 34.352 32.500 0.033 0.000 1.073 1563 K HN 0.672 nan 8.250 nan 0.000 0.454 1564 E N 0.442 120.728 120.200 0.144 0.000 2.287 1564 E HA 0.153 4.978 4.350 0.792 0.000 0.274 1564 E C -1.015 175.650 176.600 0.107 0.000 0.896 1564 E CA -0.269 56.187 56.400 0.093 0.000 0.788 1564 E CB 0.835 30.548 29.700 0.021 0.000 1.244 1564 E HN 0.542 nan 8.360 nan 0.000 0.408 1565 S N 2.933 118.660 115.700 0.046 0.000 3.581 1565 S HA -0.234 4.711 4.470 0.792 0.000 0.354 1565 S C 1.021 175.640 174.600 0.031 0.000 1.059 1565 S CA 1.125 59.346 58.200 0.035 0.000 1.060 1565 S CB -1.686 61.538 63.200 0.039 0.000 0.908 1565 S HN 1.350 nan 8.310 nan 0.000 0.475 1566 G N -0.372 108.441 108.800 0.023 0.000 2.162 1566 G HA2 -0.291 4.144 3.960 0.792 0.000 0.260 1566 G HA3 -0.291 4.144 3.960 0.792 0.000 0.260 1566 G C -0.320 174.570 174.900 -0.016 0.000 0.976 1566 G CA 0.639 45.741 45.100 0.004 0.000 0.655 1566 G HN 0.707 nan 8.290 nan 0.000 0.533 1567 E N -0.742 119.450 120.200 -0.014 0.000 2.202 1567 E HA 0.649 5.474 4.350 0.792 0.000 0.272 1567 E C -0.483 175.990 176.600 -0.212 0.000 0.951 1567 E CA -1.080 55.245 56.400 -0.126 0.000 0.813 1567 E CB 2.205 31.803 29.700 -0.171 0.000 1.151 1567 E HN 0.186 nan 8.360 nan 0.000 0.398 1568 L N 2.735 123.767 121.223 -0.319 0.000 2.289 1568 L HA 0.365 5.180 4.340 0.792 0.000 0.285 1568 L C -1.677 174.902 176.870 -0.484 0.000 1.049 1568 L CA -0.138 54.527 54.840 -0.291 0.000 0.804 1568 L CB 0.232 42.143 42.059 -0.247 0.000 1.195 1568 L HN 0.422 nan 8.230 nan 0.000 0.428 1569 Y N 3.814 124.102 120.300 -0.020 0.000 2.462 1569 Y HA 0.520 5.545 4.550 0.791 0.000 0.346 1569 Y C -1.069 174.971 175.900 0.234 0.000 0.976 1569 Y CA -0.453 57.745 58.100 0.162 0.000 1.044 1569 Y CB 1.571 40.125 38.460 0.157 0.000 1.230 1569 Y HN 0.421 nan 8.280 nan 0.000 0.455 1570 Y N 0.606 121.261 120.300 0.593 0.000 2.360 1570 Y HA 0.418 5.450 4.550 0.803 0.000 0.337 1570 Y C 0.273 176.324 175.900 0.252 0.000 1.039 1570 Y CA -0.672 57.674 58.100 0.410 0.000 1.109 1570 Y CB 2.101 40.720 38.460 0.265 0.000 1.201 1570 Y HN 0.481 nan 8.280 nan 0.000 0.458 1571 S N 4.743 120.403 115.700 -0.068 0.000 2.422 1571 S HA 0.579 5.524 4.470 0.792 0.000 0.298 1571 S C -0.904 173.577 174.600 -0.197 0.000 1.118 1571 S CA -0.575 57.254 58.200 -0.618 0.000 1.083 1571 S CB -0.304 62.210 63.200 -1.143 0.000 0.971 1571 S HN 0.441 nan 8.310 nan 0.000 0.478 1572 I N 4.155 124.684 120.570 -0.068 0.000 2.433 1572 I HA 0.427 5.072 4.170 0.792 0.000 0.292 1572 I C 0.240 176.338 176.117 -0.031 0.000 1.001 1572 I CA -0.639 60.651 61.300 -0.017 0.000 1.119 1572 I CB 1.638 39.642 38.000 0.007 0.000 1.289 1572 I HN 0.713 nan 8.210 nan 0.000 0.438 1573 E N 6.066 126.232 120.200 -0.056 0.000 2.156 1573 E HA 0.371 5.196 4.350 0.792 0.000 0.279 1573 E C -0.941 175.642 176.600 -0.028 0.000 0.965 1573 E CA -0.625 55.746 56.400 -0.048 0.000 0.789 1573 E CB 1.566 31.230 29.700 -0.061 0.000 1.098 1573 E HN 0.491 nan 8.360 nan 0.000 0.397 1574 K N 4.104 124.498 120.400 -0.011 0.000 2.507 1574 K HA 0.134 4.929 4.320 0.792 0.000 0.252 1574 K C -0.963 175.633 176.600 -0.007 0.000 0.943 1574 K CA -0.374 55.909 56.287 -0.005 0.000 0.808 1574 K CB 0.959 33.467 32.500 0.014 0.000 1.142 1574 K HN 0.628 nan 8.250 nan 0.000 0.426 1575 E N 2.508 122.702 120.200 -0.010 0.000 2.228 1575 E HA -0.267 4.558 4.350 0.792 0.000 0.213 1575 E C 0.425 177.017 176.600 -0.013 0.000 1.282 1575 E CA 0.738 57.132 56.400 -0.010 0.000 0.707 1575 E CB -1.450 28.246 29.700 -0.007 0.000 1.150 1575 E HN 1.174 nan 8.360 nan 0.000 0.362 1576 G N -0.259 108.530 108.800 -0.018 0.000 2.189 1576 G HA2 -0.355 4.080 3.960 0.792 0.000 0.267 1576 G HA3 -0.355 4.080 3.960 0.792 0.000 0.267 1576 G C 0.130 175.016 174.900 -0.024 0.000 0.975 1576 G CA 0.776 45.863 45.100 -0.021 0.000 0.644 1576 G HN 0.306 nan 8.290 nan 0.000 0.537 1577 Q N 0.015 119.801 119.800 -0.022 0.000 2.316 1577 Q HA 0.508 5.322 4.340 0.792 0.000 0.264 1577 Q C 0.307 176.284 176.000 -0.038 0.000 0.987 1577 Q CA -0.488 55.300 55.803 -0.025 0.000 0.852 1577 Q CB 1.425 30.155 28.738 -0.014 0.000 1.287 1577 Q HN 0.529 nan 8.270 nan 0.000 0.448 1578 R N 1.488 121.948 120.500 -0.067 0.000 2.407 1578 R HA 0.527 5.342 4.340 0.792 0.000 0.303 1578 R C -0.220 175.996 176.300 -0.140 0.000 0.981 1578 R CA -0.517 55.509 56.100 -0.124 0.000 0.905 1578 R CB 1.729 31.908 30.300 -0.202 0.000 1.099 1578 R HN 0.337 nan 8.270 nan 0.000 0.459 1579 K N 2.194 122.511 120.400 -0.139 0.000 2.464 1579 K HA 0.287 5.082 4.320 0.792 0.000 0.253 1579 K C -1.389 175.084 176.600 -0.212 0.000 0.933 1579 K CA -0.701 55.498 56.287 -0.146 0.000 0.801 1579 K CB 1.397 33.853 32.500 -0.073 0.000 1.271 1579 K HN 0.392 nan 8.250 nan 0.000 0.430 1580 W N 2.485 123.726 121.300 -0.098 0.000 2.261 1580 W HA 0.329 5.464 4.660 0.792 0.000 0.323 1580 W C -0.558 175.833 176.519 -0.213 0.000 1.243 1580 W CA -0.005 57.331 57.345 -0.016 0.000 1.210 1580 W CB 0.587 30.032 29.460 -0.025 0.000 1.149 1580 W HN 0.382 nan 8.180 nan 0.000 0.562 1581 Y N 1.516 122.105 120.300 0.482 0.000 2.457 1581 Y HA 0.293 5.324 4.550 0.802 0.000 0.343 1581 Y C 0.290 176.460 175.900 0.450 0.000 0.994 1581 Y CA -1.622 56.701 58.100 0.372 0.000 1.031 1581 Y CB 1.591 40.200 38.460 0.249 0.000 1.246 1581 Y HN 0.209 nan 8.280 nan 0.000 0.449 1582 K N 1.707 122.383 120.400 0.461 0.000 2.286 1582 K HA 0.108 4.903 4.320 0.792 0.000 0.256 1582 K C 1.246 178.009 176.600 0.271 0.000 0.999 1582 K CA -0.445 55.985 56.287 0.237 0.000 0.908 1582 K CB 0.758 33.343 32.500 0.141 0.000 0.981 1582 K HN 0.730 nan 8.250 nan 0.000 0.500 1583 R N 1.611 122.197 120.500 0.143 0.000 2.103 1583 R HA -0.172 4.643 4.340 0.792 0.000 0.242 1583 R C 1.742 178.165 176.300 0.205 0.000 1.142 1583 R CA 1.800 58.049 56.100 0.249 0.000 0.960 1583 R CB -0.028 30.340 30.300 0.113 0.000 0.858 1583 R HN 0.616 nan 8.270 nan 0.000 0.439 1584 M N -0.473 119.216 119.600 0.148 0.000 2.619 1584 M HA 0.009 4.964 4.480 0.792 0.000 0.251 1584 M C 1.276 177.659 176.300 0.139 0.000 1.106 1584 M CA 0.701 56.083 55.300 0.138 0.000 1.086 1584 M CB 0.444 33.107 32.600 0.106 0.000 1.465 1584 M HN 0.241 nan 8.290 nan 0.000 0.506 1585 A N -0.177 122.741 122.820 0.164 0.000 2.379 1585 A HA 0.336 5.131 4.320 0.792 0.000 0.236 1585 A C 0.239 177.845 177.584 0.037 0.000 1.272 1585 A CA -0.051 52.077 52.037 0.153 0.000 0.886 1585 A CB 0.213 19.395 19.000 0.304 0.000 0.962 1585 A HN 0.170 nan 8.150 nan 0.000 0.504 1586 V N 2.175 122.088 119.914 -0.001 0.000 2.444 1586 V HA 0.539 5.134 4.120 0.792 0.000 0.294 1586 V C -0.220 175.800 176.094 -0.122 0.000 1.022 1586 V CA -0.491 61.707 62.300 -0.170 0.000 0.850 1586 V CB 1.122 32.689 31.823 -0.426 0.000 0.992 1586 V HN 0.472 nan 8.190 nan 0.000 0.426 1587 I N 2.496 122.995 120.570 -0.119 0.000 3.239 1587 I HA 0.751 5.396 4.170 0.792 0.000 0.314 1587 I C -1.495 174.563 176.117 -0.099 0.000 1.126 1587 I CA -1.286 59.936 61.300 -0.130 0.000 0.973 1587 I CB 2.626 40.481 38.000 -0.241 0.000 1.252 1587 I HN 0.356 nan 8.210 nan 0.000 0.463 1588 L N 2.225 123.402 121.223 -0.076 0.000 2.362 1588 L HA 0.483 5.298 4.340 0.792 0.000 0.275 1588 L C 0.479 177.266 176.870 -0.138 0.000 0.998 1588 L CA -0.688 54.089 54.840 -0.104 0.000 0.820 1588 L CB 1.923 43.857 42.059 -0.207 0.000 1.270 1588 L HN 0.892 nan 8.230 nan 0.000 0.415 1589 S N 1.707 117.190 115.700 -0.362 0.000 2.606 1589 S HA 0.107 5.051 4.470 0.792 0.000 0.257 1589 S C 0.945 175.299 174.600 -0.410 0.000 1.327 1589 S CA -0.472 57.175 58.200 -0.923 0.000 0.984 1589 S CB 0.817 63.637 63.200 -0.634 0.000 0.941 1589 S HN 0.602 nan 8.310 nan 0.000 0.576 1590 L N 0.735 121.725 121.223 -0.388 0.000 2.012 1590 L HA -0.055 4.760 4.340 0.792 0.000 0.210 1590 L C 2.619 179.475 176.870 -0.022 0.000 1.073 1590 L CA 2.444 57.264 54.840 -0.032 0.000 0.748 1590 L CB -1.164 40.852 42.059 -0.072 0.000 0.891 1590 L HN 0.999 nan 8.230 nan 0.000 0.431 1591 E N -1.218 118.913 120.200 -0.115 0.000 2.072 1591 E HA -0.258 4.567 4.350 0.792 0.000 0.191 1591 E C 2.124 178.647 176.600 -0.128 0.000 0.985 1591 E CA 1.258 57.601 56.400 -0.095 0.000 0.801 1591 E CB -0.080 29.566 29.700 -0.090 0.000 0.750 1591 E HN 0.689 nan 8.360 nan 0.000 0.452 1592 Q N -0.499 119.196 119.800 -0.175 0.000 2.079 1592 Q HA -0.090 4.725 4.340 0.792 0.000 0.200 1592 Q C 2.209 178.024 176.000 -0.308 0.000 0.974 1592 Q CA 1.345 57.026 55.803 -0.204 0.000 0.840 1592 Q CB -0.175 28.444 28.738 -0.199 0.000 0.898 1592 Q HN 0.380 nan 8.270 nan 0.000 0.430 1593 G N 0.707 109.219 108.800 -0.481 0.000 2.408 1593 G HA2 -0.238 4.197 3.960 0.792 0.000 0.217 1593 G HA3 -0.238 4.197 3.960 0.792 0.000 0.217 1593 G C 1.248 175.743 174.900 -0.675 0.000 1.150 1593 G CA 0.588 45.051 45.100 -1.061 0.000 0.776 1593 G HN 0.200 nan 8.290 nan 0.000 0.542 1594 N N 0.787 119.321 118.700 -0.277 0.000 2.104 1594 N HA -0.069 5.146 4.740 0.792 0.000 0.190 1594 N C 2.288 177.744 175.510 -0.090 0.000 1.024 1594 N CA 0.618 53.620 53.050 -0.080 0.000 0.853 1594 N CB -0.329 38.160 38.487 0.003 0.000 1.008 1594 N HN 0.310 nan 8.380 nan 0.000 0.424 1595 R N 0.282 120.716 120.500 -0.110 0.000 2.139 1595 R HA -0.057 4.758 4.340 0.792 0.000 0.243 1595 R C 1.594 177.865 176.300 -0.048 0.000 1.145 1595 R CA 0.807 56.863 56.100 -0.073 0.000 0.976 1595 R CB -0.294 29.958 30.300 -0.080 0.000 0.866 1595 R HN 0.294 nan 8.270 nan 0.000 0.449 1596 L N -0.393 120.780 121.223 -0.085 0.000 2.592 1596 L HA 0.081 4.896 4.340 0.792 0.000 0.227 1596 L C 2.142 179.059 176.870 0.078 0.000 1.127 1596 L CA 0.156 55.012 54.840 0.026 0.000 0.884 1596 L CB -0.098 41.909 42.059 -0.086 0.000 1.065 1596 L HN 0.075 nan 8.230 nan 0.000 0.457 1597 R N 0.247 120.749 120.500 0.002 0.000 2.081 1597 R HA -0.188 4.627 4.340 0.792 0.000 0.235 1597 R C 2.090 178.404 176.300 0.022 0.000 1.131 1597 R CA 1.239 57.356 56.100 0.028 0.000 0.960 1597 R CB -0.026 30.294 30.300 0.034 0.000 0.856 1597 R HN 0.139 nan 8.270 nan 0.000 0.436 1598 E N 0.797 121.000 120.200 0.005 0.000 2.077 1598 E HA -0.209 4.616 4.350 0.792 0.000 0.193 1598 E C 1.823 178.383 176.600 -0.066 0.000 0.989 1598 E CA 1.517 57.905 56.400 -0.020 0.000 0.800 1598 E CB 0.085 29.773 29.700 -0.021 0.000 0.746 1598 E HN 0.215 nan 8.360 nan 0.000 0.452 1599 Q N -1.939 117.796 119.800 -0.108 0.000 2.163 1599 Q HA -0.020 4.795 4.340 0.792 0.000 0.198 1599 Q C 0.816 176.535 176.000 -0.468 0.000 0.954 1599 Q CA 1.045 56.649 55.803 -0.332 0.000 0.851 1599 Q CB 0.162 28.607 28.738 -0.488 0.000 0.928 1599 Q HN 0.368 nan 8.270 nan 0.000 0.459 1600 Y N -1.939 118.335 120.300 -0.044 0.000 2.471 1600 Y HA 0.356 5.382 4.550 0.793 0.000 0.249 1600 Y C 0.820 176.679 175.900 -0.069 0.000 1.116 1600 Y CA -0.237 57.830 58.100 -0.055 0.000 1.240 1600 Y CB 0.683 39.106 38.460 -0.061 0.000 1.251 1600 Y HN -0.014 nan 8.280 nan 0.000 0.527 1601 G N 0.377 109.211 108.800 0.058 0.000 2.527 1601 G HA2 0.288 4.723 3.960 0.792 0.000 0.248 1601 G HA3 0.288 4.723 3.960 0.792 0.000 0.248 1601 G C 0.007 174.882 174.900 -0.041 0.000 1.231 1601 G CA -0.253 44.860 45.100 0.022 0.000 0.838 1601 G HN 0.172 nan 8.290 nan 0.000 0.570 1602 L N 2.307 123.476 121.223 -0.089 0.000 2.783 1602 L HA 0.279 5.094 4.340 0.792 0.000 0.236 1602 L C 1.661 178.518 176.870 -0.022 0.000 1.225 1602 L CA 0.099 54.836 54.840 -0.171 0.000 1.026 1602 L CB -0.154 41.649 42.059 -0.428 0.000 1.314 1602 L HN 0.602 nan 8.230 nan 0.000 0.489 1603 G N 0.000 108.813 108.800 0.021 0.000 5.446 1603 G HA2 0.000 4.435 3.960 0.792 0.000 0.244 1603 G HA3 0.000 4.435 3.960 0.792 0.000 0.244 1603 G CA 0.000 45.135 45.100 0.057 0.000 0.502 1603 G HN 0.000 nan 8.290 nan 0.000 0.925