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 2b3r_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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FIMVMHIKDL VTEDGADPNP YVKTYLLPDT HKTSKRKTKI SRKTRNPTFN DATA SEQUENCE EMLVYSGYSK ETLRQRELQL SVLSAESLRE NFFLGGITLP LKDFNLSKET DATA SEQUENCE VKWYQLTA 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.930 174.900 0.050 0.000 0.946 -2 G CA 0.000 45.122 45.100 0.037 0.000 0.502 1385 A N -1.137 121.795 122.820 0.187 0.000 2.549 1385 A HA 0.878 5.198 4.320 -0.000 0.000 0.297 1385 A C -1.362 176.488 177.584 0.445 0.000 1.061 1385 A CA -0.426 51.789 52.037 0.296 0.000 0.690 1385 A CB 2.014 21.186 19.000 0.286 0.000 1.287 1385 A HN 2.092 nan 8.150 nan 0.000 0.402 1386 V N 1.744 121.902 119.914 0.406 0.000 2.555 1386 V HA 0.628 4.747 4.120 -0.000 0.000 0.302 1386 V C -0.257 175.892 176.094 0.092 0.000 1.038 1386 V CA -0.694 61.770 62.300 0.274 0.000 0.887 1386 V CB 1.584 33.506 31.823 0.165 0.000 0.991 1386 V HN 0.915 nan 8.190 nan 0.000 0.434 1387 K N 6.525 126.679 120.400 -0.411 0.000 2.211 1387 K HA 0.658 4.978 4.320 -0.000 0.000 0.275 1387 K C -1.441 174.935 176.600 -0.373 0.000 1.024 1387 K CA -0.501 55.270 56.287 -0.859 0.000 0.887 1387 K CB 0.899 32.300 32.500 -1.831 0.000 1.084 1387 K HN 0.731 nan 8.250 nan 0.000 0.463 1388 L N 1.848 122.993 121.223 -0.130 0.000 2.354 1388 L HA 0.414 4.754 4.340 -0.000 0.000 0.264 1388 L C -0.527 176.348 176.870 0.009 0.000 1.008 1388 L CA -1.020 53.809 54.840 -0.019 0.000 0.819 1388 L CB 2.176 44.297 42.059 0.102 0.000 1.339 1388 L HN 0.548 nan 8.230 nan 0.000 0.420 1389 S N 1.171 116.861 115.700 -0.018 0.000 2.498 1389 S HA 0.687 5.157 4.470 -0.000 0.000 0.317 1389 S C -1.008 173.593 174.600 0.002 0.000 1.090 1389 S CA -0.467 57.735 58.200 0.003 0.000 1.089 1389 S CB 1.187 64.370 63.200 -0.029 0.000 0.997 1389 S HN 0.296 nan 8.310 nan 0.000 0.470 1390 V N 5.199 125.117 119.914 0.007 0.000 2.409 1390 V HA 0.779 4.898 4.120 -0.000 0.000 0.291 1390 V C -0.092 175.992 176.094 -0.016 0.000 1.020 1390 V CA -0.400 61.831 62.300 -0.115 0.000 0.848 1390 V CB 1.221 32.734 31.823 -0.517 0.000 0.990 1390 V HN 1.001 nan 8.190 nan 0.000 0.430 1391 S N 4.429 120.164 115.700 0.059 0.000 2.638 1391 S HA 0.808 5.278 4.470 -0.000 0.000 0.274 1391 S C -1.528 173.245 174.600 0.288 0.000 1.157 1391 S CA -0.792 57.497 58.200 0.149 0.000 0.826 1391 S CB 2.259 65.527 63.200 0.113 0.000 1.139 1391 S HN 0.688 nan 8.310 nan 0.000 0.474 1392 Y N 1.065 121.452 120.300 0.146 0.000 2.396 1392 Y HA 0.698 5.248 4.550 -0.000 0.000 0.332 1392 Y C -0.744 175.265 175.900 0.183 0.000 1.034 1392 Y CA -0.479 57.721 58.100 0.167 0.000 1.057 1392 Y CB 1.405 39.906 38.460 0.069 0.000 1.220 1392 Y HN 1.154 nan 8.280 nan 0.000 0.440 1393 R N 3.478 123.906 120.500 -0.119 0.000 2.643 1393 R HA 0.449 4.789 4.340 -0.000 0.000 0.269 1393 R C -1.125 175.097 176.300 -0.130 0.000 1.037 1393 R CA -0.872 55.205 56.100 -0.038 0.000 0.894 1393 R CB 1.032 31.359 30.300 0.046 0.000 1.238 1393 R HN 0.654 nan 8.270 nan 0.000 0.459 1394 N N 0.953 119.612 118.700 -0.067 0.000 2.714 1394 N HA -0.217 4.523 4.740 -0.000 0.000 0.252 1394 N C 0.707 176.139 175.510 -0.131 0.000 1.014 1394 N CA 1.768 54.791 53.050 -0.046 0.000 0.735 1394 N CB -1.135 37.357 38.487 0.007 0.000 0.924 1394 N HN 1.220 nan 8.380 nan 0.000 0.540 1395 G N -1.912 106.742 108.800 -0.243 0.000 2.166 1395 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 1395 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 1395 G C 0.131 174.796 174.900 -0.392 0.000 0.986 1395 G CA 1.062 46.048 45.100 -0.191 0.000 0.683 1395 G HN 0.569 nan 8.290 nan 0.000 0.527 1396 T N 0.335 114.469 114.554 -0.699 0.000 2.807 1396 T HA 0.564 4.914 4.350 -0.000 0.000 0.279 1396 T C -0.268 173.974 174.700 -0.763 0.000 0.993 1396 T CA -0.529 61.211 62.100 -0.600 0.000 0.970 1396 T CB 2.198 70.709 68.868 -0.595 0.000 0.950 1396 T HN 0.559 nan 8.240 nan 0.000 0.441 1397 L N 3.932 124.919 121.223 -0.392 0.000 2.305 1397 L HA 0.620 4.960 4.340 -0.000 0.000 0.281 1397 L C -1.504 175.131 176.870 -0.390 0.000 1.085 1397 L CA -0.185 54.582 54.840 -0.121 0.000 0.813 1397 L CB -0.178 41.908 42.059 0.046 0.000 1.157 1397 L HN 0.531 nan 8.230 nan 0.000 0.436 1398 F N 6.215 126.162 119.950 -0.004 0.000 2.427 1398 F HA 0.487 5.014 4.527 -0.000 0.000 0.348 1398 F C -0.167 175.600 175.800 -0.056 0.000 1.125 1398 F CA -0.672 57.304 58.000 -0.040 0.000 0.989 1398 F CB 1.335 40.302 39.000 -0.055 0.000 1.165 1398 F HN 0.179 nan 8.300 nan 0.000 0.442 1399 I N 5.090 125.707 120.570 0.078 0.000 2.371 1399 I HA 0.292 4.462 4.170 -0.000 0.000 0.282 1399 I C -0.424 175.691 176.117 -0.004 0.000 1.031 1399 I CA -0.398 60.904 61.300 0.003 0.000 1.180 1399 I CB 1.298 39.290 38.000 -0.014 0.000 1.336 1399 I HN 0.672 nan 8.210 nan 0.000 0.467 1400 M N 6.913 126.508 119.600 -0.008 0.000 2.080 1400 M HA 0.366 4.846 4.480 -0.000 0.000 0.350 1400 M C -0.999 175.264 176.300 -0.061 0.000 1.173 1400 M CA -0.481 54.802 55.300 -0.027 0.000 1.052 1400 M CB 1.074 33.656 32.600 -0.031 0.000 1.577 1400 M HN 0.243 nan 8.290 nan 0.000 0.455 1401 V N 7.800 127.676 119.914 -0.062 0.000 2.353 1401 V HA 0.118 4.238 4.120 -0.000 0.000 0.264 1401 V C 0.775 176.851 176.094 -0.030 0.000 1.049 1401 V CA 0.013 62.271 62.300 -0.070 0.000 0.896 1401 V CB 0.546 32.293 31.823 -0.126 0.000 1.025 1401 V HN 1.064 nan 8.190 nan 0.000 0.475 1402 M N 3.738 123.246 119.600 -0.153 0.000 2.131 1402 M HA 0.183 4.663 4.480 -0.000 0.000 0.253 1402 M C 0.499 176.684 176.300 -0.192 0.000 1.107 1402 M CA 1.440 56.568 55.300 -0.288 0.000 1.147 1402 M CB -0.001 32.241 32.600 -0.597 0.000 1.279 1402 M HN 0.921 nan 8.290 nan 0.000 0.432 1403 H N -2.661 116.409 119.070 -0.001 0.000 2.948 1403 H HA 0.701 5.257 4.556 -0.000 0.000 0.315 1403 H C -1.352 174.080 175.328 0.173 0.000 1.360 1403 H CA -1.178 54.940 56.048 0.117 0.000 1.125 1403 H CB 1.074 30.895 29.762 0.097 0.000 1.844 1403 H HN 0.102 nan 8.280 nan 0.000 0.529 1404 I N 0.718 121.548 120.570 0.434 0.000 2.689 1404 I HA 0.445 4.615 4.170 -0.000 0.000 0.299 1404 I C -0.903 175.419 176.117 0.342 0.000 1.059 1404 I CA -1.195 60.344 61.300 0.400 0.000 1.055 1404 I CB 2.065 40.248 38.000 0.306 0.000 1.243 1404 I HN 0.314 nan 8.210 nan 0.000 0.425 1405 K N 2.930 123.521 120.400 0.318 0.000 2.426 1405 K HA 0.327 4.647 4.320 -0.000 0.000 0.251 1405 K C -0.886 175.769 176.600 0.092 0.000 0.941 1405 K CA -0.636 55.741 56.287 0.151 0.000 0.808 1405 K CB 1.670 34.200 32.500 0.050 0.000 1.265 1405 K HN 0.622 nan 8.250 nan 0.000 0.432 1406 D N 0.796 121.224 120.400 0.047 0.000 2.800 1406 D HA -0.197 4.443 4.640 -0.000 0.000 0.232 1406 D C -0.086 176.241 176.300 0.045 0.000 1.137 1406 D CA 0.701 54.721 54.000 0.033 0.000 0.718 1406 D CB -1.566 39.243 40.800 0.015 0.000 1.084 1406 D HN 0.363 nan 8.370 nan 0.000 0.432 1407 L N -0.301 120.954 121.223 0.053 0.000 2.467 1407 L HA 0.346 4.686 4.340 -0.000 0.000 0.270 1407 L C 0.923 177.823 176.870 0.049 0.000 1.205 1407 L CA 0.056 54.924 54.840 0.047 0.000 0.828 1407 L CB 0.968 43.053 42.059 0.042 0.000 1.101 1407 L HN -0.034 nan 8.230 nan 0.000 0.479 1408 V N 1.326 121.273 119.914 0.056 0.000 2.709 1408 V HA 0.591 4.711 4.120 -0.000 0.000 0.308 1408 V C -0.086 176.069 176.094 0.100 0.000 1.062 1408 V CA -0.233 62.107 62.300 0.066 0.000 0.901 1408 V CB 2.495 34.349 31.823 0.052 0.000 1.003 1408 V HN 0.942 nan 8.190 nan 0.000 0.425 1409 T N 2.134 116.755 114.554 0.111 0.000 2.952 1409 T HA 0.555 4.905 4.350 -0.000 0.000 0.286 1409 T C 0.022 174.753 174.700 0.053 0.000 1.024 1409 T CA -0.681 61.504 62.100 0.142 0.000 1.029 1409 T CB 1.761 70.741 68.868 0.188 0.000 1.094 1409 T HN 0.593 nan 8.240 nan 0.000 0.515 1410 E N 1.323 121.519 120.200 -0.006 0.000 2.311 1410 E HA 0.143 4.493 4.350 -0.000 0.000 0.198 1410 E C -0.101 176.479 176.600 -0.034 0.000 1.115 1410 E CA 0.086 56.475 56.400 -0.019 0.000 1.140 1410 E CB -0.097 29.582 29.700 -0.036 0.000 1.204 1410 E HN 0.836 nan 8.360 nan 0.000 0.446 1411 D N -2.471 117.918 120.400 -0.019 0.000 2.619 1411 D HA 0.061 4.701 4.640 -0.000 0.000 0.300 1411 D C 1.130 177.435 176.300 0.008 0.000 1.502 1411 D CA 0.197 54.186 54.000 -0.017 0.000 0.865 1411 D CB -0.398 40.375 40.800 -0.046 0.000 1.343 1411 D HN 0.083 nan 8.370 nan 0.000 0.447 1412 G N 0.154 108.968 108.800 0.022 0.000 2.186 1412 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.266 1412 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.266 1412 G C 0.556 175.479 174.900 0.038 0.000 0.982 1412 G CA 0.433 45.549 45.100 0.028 0.000 0.670 1412 G HN 1.044 nan 8.290 nan 0.000 0.533 1413 A N -0.085 122.767 122.820 0.054 0.000 2.309 1413 A HA 0.596 4.916 4.320 -0.000 0.000 0.298 1413 A C -0.016 177.623 177.584 0.092 0.000 1.165 1413 A CA -0.334 51.744 52.037 0.069 0.000 0.821 1413 A CB 0.598 19.647 19.000 0.081 0.000 1.102 1413 A HN 0.162 nan 8.150 nan 0.000 0.500 1414 D N 3.873 124.316 120.400 0.073 0.000 2.371 1414 D HA 0.283 4.923 4.640 -0.000 0.000 0.256 1414 D C -1.751 174.603 176.300 0.089 0.000 1.193 1414 D CA -0.626 53.416 54.000 0.069 0.000 0.881 1414 D CB 0.878 41.704 40.800 0.043 0.000 1.143 1414 D HN 0.353 nan 8.370 nan 0.000 0.473 1415 P HA 0.140 nan 4.420 nan 0.000 0.277 1415 P C -0.477 176.840 177.300 0.029 0.000 1.276 1415 P CA -0.542 62.600 63.100 0.071 0.000 0.788 1415 P CB 0.960 32.680 31.700 0.034 0.000 1.114 1416 N N 0.408 119.108 118.700 -0.000 0.000 2.918 1416 N HA 0.230 4.970 4.740 -0.000 0.000 0.270 1416 N C -2.392 173.169 175.510 0.085 0.000 1.536 1416 N CA -1.245 51.833 53.050 0.045 0.000 0.877 1416 N CB 0.525 39.045 38.487 0.054 0.000 1.190 1416 N HN 0.340 nan 8.380 nan 0.000 0.492 1417 P HA 0.041 nan 4.420 nan 0.000 0.268 1417 P C -0.979 176.542 177.300 0.369 0.000 1.205 1417 P CA 0.225 63.404 63.100 0.131 0.000 0.771 1417 P CB 0.411 32.190 31.700 0.133 0.000 0.858 1418 Y N -0.179 120.170 120.300 0.082 0.000 2.597 1418 Y HA 0.666 5.216 4.550 -0.000 0.000 0.340 1418 Y C -1.486 174.276 175.900 -0.229 0.000 1.097 1418 Y CA -1.605 56.470 58.100 -0.041 0.000 1.037 1418 Y CB 0.717 39.158 38.460 -0.031 0.000 1.305 1418 Y HN 0.087 nan 8.280 nan 0.000 0.463 1419 V N 2.856 122.560 119.914 -0.349 0.000 2.435 1419 V HA 0.504 4.624 4.120 -0.000 0.000 0.290 1419 V C -0.566 175.439 176.094 -0.149 0.000 1.030 1419 V CA -0.901 61.190 62.300 -0.348 0.000 0.881 1419 V CB 1.476 33.018 31.823 -0.468 0.000 0.983 1419 V HN 0.796 nan 8.190 nan 0.000 0.445 1420 K N 2.971 123.301 120.400 -0.117 0.000 2.345 1420 K HA 0.752 5.072 4.320 -0.000 0.000 0.255 1420 K C -0.579 175.993 176.600 -0.046 0.000 0.934 1420 K CA -0.353 55.907 56.287 -0.045 0.000 0.801 1420 K CB 2.015 34.547 32.500 0.054 0.000 1.137 1420 K HN 0.893 nan 8.250 nan 0.000 0.424 1421 T N -0.193 114.303 114.554 -0.096 0.000 2.916 1421 T HA 0.533 4.883 4.350 -0.000 0.000 0.292 1421 T C -1.041 173.601 174.700 -0.096 0.000 1.055 1421 T CA -0.632 61.463 62.100 -0.008 0.000 1.009 1421 T CB 0.862 69.765 68.868 0.059 0.000 1.118 1421 T HN 0.468 nan 8.240 nan 0.000 0.497 1422 Y N -0.236 120.113 120.300 0.081 0.000 2.581 1422 Y HA 0.693 5.243 4.550 -0.000 0.000 0.345 1422 Y C -1.097 174.734 175.900 -0.116 0.000 1.036 1422 Y CA -1.423 56.705 58.100 0.047 0.000 1.042 1422 Y CB 2.132 40.607 38.460 0.026 0.000 1.289 1422 Y HN 0.566 nan 8.280 nan 0.000 0.471 1423 L N 3.473 124.676 121.223 -0.034 0.000 2.316 1423 L HA 0.559 4.899 4.340 -0.000 0.000 0.280 1423 L C -1.220 175.604 176.870 -0.076 0.000 1.006 1423 L CA -0.426 54.255 54.840 -0.265 0.000 0.836 1423 L CB 0.862 42.526 42.059 -0.660 0.000 1.221 1423 L HN 0.439 nan 8.230 nan 0.000 0.418 1424 L N 5.748 126.931 121.223 -0.065 0.000 2.341 1424 L HA 0.687 5.027 4.340 -0.000 0.000 0.267 1424 L C -2.180 174.662 176.870 -0.046 0.000 1.009 1424 L CA -1.916 52.900 54.840 -0.040 0.000 0.819 1424 L CB 2.216 44.249 42.059 -0.044 0.000 1.323 1424 L HN 0.393 nan 8.230 nan 0.000 0.425 1425 P HA 0.019 nan 4.420 nan 0.000 0.272 1425 P C -1.304 175.982 177.300 -0.022 0.000 1.223 1425 P CA -0.135 62.942 63.100 -0.038 0.000 0.784 1425 P CB 1.108 32.783 31.700 -0.042 0.000 0.923 1426 D N 1.259 121.647 120.400 -0.019 0.000 2.477 1426 D HA 0.131 4.771 4.640 -0.000 0.000 0.239 1426 D C 0.975 177.244 176.300 -0.050 0.000 1.102 1426 D CA -0.354 53.655 54.000 0.014 0.000 0.901 1426 D CB 0.331 41.178 40.800 0.079 0.000 1.026 1426 D HN 0.118 nan 8.370 nan 0.000 0.515 1427 T N 2.008 116.470 114.554 -0.154 0.000 2.622 1427 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 1427 T C 1.301 175.830 174.700 -0.286 0.000 1.047 1427 T CA 1.247 63.163 62.100 -0.307 0.000 1.159 1427 T CB -0.177 68.332 68.868 -0.599 0.000 0.863 1427 T HN 0.518 nan 8.240 nan 0.000 0.422 1428 H N 0.459 119.547 119.070 0.030 0.000 2.539 1428 H HA 0.301 4.857 4.556 -0.000 0.000 0.267 1428 H C 0.579 175.936 175.328 0.048 0.000 0.982 1428 H CA 0.256 56.320 56.048 0.027 0.000 1.146 1428 H CB 0.088 29.857 29.762 0.011 0.000 1.382 1428 H HN 0.166 nan 8.280 nan 0.000 0.577 1429 K N 0.625 121.104 120.400 0.131 0.000 3.239 1429 K HA -0.138 4.182 4.320 -0.000 0.000 0.270 1429 K C 0.791 177.493 176.600 0.170 0.000 1.049 1429 K CA 0.972 57.342 56.287 0.139 0.000 0.769 1429 K CB -2.122 30.440 32.500 0.102 0.000 1.305 1429 K HN 0.665 nan 8.250 nan 0.000 0.469 1430 T N -5.175 109.499 114.554 0.200 0.000 3.043 1430 T HA 0.118 4.468 4.350 -0.000 0.000 0.272 1430 T C 1.119 175.950 174.700 0.219 0.000 0.990 1430 T CA 0.325 62.535 62.100 0.182 0.000 0.897 1430 T CB 0.344 69.312 68.868 0.167 0.000 1.111 1430 T HN 0.184 nan 8.240 nan 0.000 0.529 1431 S N 0.390 116.263 115.700 0.287 0.000 2.593 1431 S HA 0.221 4.691 4.470 -0.000 0.000 0.217 1431 S C 0.664 175.369 174.600 0.175 0.000 0.966 1431 S CA -0.498 57.918 58.200 0.360 0.000 0.914 1431 S CB -0.514 62.880 63.200 0.323 0.000 0.776 1431 S HN 0.545 nan 8.310 nan 0.000 0.523 1432 K N 1.969 122.331 120.400 -0.064 0.000 2.412 1432 K HA 0.141 4.461 4.320 -0.000 0.000 0.281 1432 K C -0.442 175.992 176.600 -0.276 0.000 1.027 1432 K CA -0.024 55.953 56.287 -0.517 0.000 0.989 1432 K CB 0.324 32.595 32.500 -0.382 0.000 0.935 1432 K HN 0.187 nan 8.250 nan 0.000 0.475 1433 R N 3.411 123.723 120.500 -0.312 0.000 2.651 1433 R HA 0.367 4.707 4.340 -0.000 0.000 0.278 1433 R C -1.138 175.045 176.300 -0.194 0.000 1.010 1433 R CA -0.891 55.057 56.100 -0.253 0.000 0.896 1433 R CB 1.981 32.058 30.300 -0.372 0.000 1.211 1433 R HN 0.849 nan 8.270 nan 0.000 0.456 1434 K N -1.099 119.211 120.400 -0.150 0.000 2.532 1434 K HA 0.450 4.770 4.320 -0.000 0.000 0.265 1434 K C -0.359 176.183 176.600 -0.097 0.000 0.948 1434 K CA -0.800 55.431 56.287 -0.092 0.000 0.842 1434 K CB 1.845 34.337 32.500 -0.013 0.000 1.392 1434 K HN 0.572 nan 8.250 nan 0.000 0.436 1435 T N -0.879 113.614 114.554 -0.102 0.000 2.810 1435 T HA 0.340 4.690 4.350 -0.000 0.000 0.277 1435 T C 0.180 174.874 174.700 -0.010 0.000 0.973 1435 T CA -0.693 61.347 62.100 -0.099 0.000 0.949 1435 T CB 0.790 69.475 68.868 -0.304 0.000 1.075 1435 T HN 0.569 nan 8.240 nan 0.000 0.537 1436 K N -0.168 120.276 120.400 0.073 0.000 2.132 1436 K HA 0.439 4.759 4.320 -0.000 0.000 0.240 1436 K C -0.155 176.569 176.600 0.207 0.000 1.036 1436 K CA -0.518 55.823 56.287 0.090 0.000 0.888 1436 K CB 0.255 32.818 32.500 0.105 0.000 1.071 1436 K HN 0.475 nan 8.250 nan 0.000 0.502 1437 I N 0.564 121.218 120.570 0.139 0.000 2.365 1437 I HA 0.033 4.203 4.170 -0.000 0.000 0.291 1437 I C 0.165 176.393 176.117 0.185 0.000 1.004 1437 I CA -0.037 61.380 61.300 0.195 0.000 1.311 1437 I CB 1.625 39.664 38.000 0.065 0.000 1.401 1437 I HN 0.353 nan 8.210 nan 0.000 0.491 1438 S N 6.512 122.337 115.700 0.208 0.000 2.438 1438 S HA 0.399 4.868 4.470 -0.000 0.000 0.316 1438 S C -0.119 174.492 174.600 0.019 0.000 1.084 1438 S CA -0.931 57.273 58.200 0.007 0.000 1.107 1438 S CB 0.231 63.271 63.200 -0.267 0.000 0.981 1438 S HN 0.376 nan 8.310 nan 0.000 0.466 1439 R N 3.698 124.201 120.500 0.004 0.000 2.491 1439 R HA 0.172 4.512 4.340 -0.000 0.000 0.283 1439 R C 0.090 176.392 176.300 0.003 0.000 1.072 1439 R CA -0.314 55.793 56.100 0.012 0.000 1.048 1439 R CB 0.152 30.457 30.300 0.009 0.000 0.983 1439 R HN 0.623 nan 8.270 nan 0.000 0.450 1440 K N 0.762 121.173 120.400 0.018 0.000 4.430 1440 K HA -0.213 4.106 4.320 -0.000 0.000 0.283 1440 K C -0.118 176.486 176.600 0.008 0.000 0.845 1440 K CA 1.077 57.376 56.287 0.020 0.000 0.819 1440 K CB -1.195 31.316 32.500 0.019 0.000 1.735 1440 K HN 0.902 nan 8.250 nan 0.000 0.429 1441 T N -1.229 113.330 114.554 0.008 0.000 2.886 1441 T HA 0.518 4.868 4.350 -0.000 0.000 0.330 1441 T C 0.211 174.918 174.700 0.011 0.000 1.488 1441 T CA -0.802 61.297 62.100 -0.002 0.000 1.054 1441 T CB 1.115 69.962 68.868 -0.034 0.000 1.348 1441 T HN 0.394 nan 8.240 nan 0.000 0.489 1442 R N 1.467 121.975 120.500 0.015 0.000 2.397 1442 R HA 0.325 4.665 4.340 -0.000 0.000 0.241 1442 R C -0.093 176.227 176.300 0.033 0.000 0.914 1442 R CA 0.125 56.242 56.100 0.030 0.000 1.071 1442 R CB 0.275 30.594 30.300 0.032 0.000 1.116 1442 R HN 0.487 nan 8.270 nan 0.000 0.524 1443 N N 1.358 120.065 118.700 0.011 0.000 2.723 1443 N HA 0.141 4.881 4.740 -0.000 0.000 0.290 1443 N C -2.732 172.760 175.510 -0.029 0.000 1.882 1443 N CA -1.115 51.944 53.050 0.016 0.000 0.851 1443 N CB 1.332 39.819 38.487 -0.001 0.000 1.234 1443 N HN 0.006 nan 8.380 nan 0.000 0.491 1444 P HA 0.105 nan 4.420 nan 0.000 0.275 1444 P C -0.550 176.585 177.300 -0.276 0.000 1.228 1444 P CA 0.066 63.001 63.100 -0.275 0.000 0.786 1444 P CB 1.309 32.743 31.700 -0.444 0.000 0.927 1445 T N 3.186 117.529 114.554 -0.351 0.000 2.779 1445 T HA 0.389 4.739 4.350 -0.000 0.000 0.280 1445 T C 0.319 174.817 174.700 -0.338 0.000 0.987 1445 T CA 0.099 62.122 62.100 -0.128 0.000 0.966 1445 T CB 0.454 69.315 68.868 -0.012 0.000 0.933 1445 T HN 0.208 nan 8.240 nan 0.000 0.442 1446 F N 1.439 121.436 119.950 0.080 0.000 2.532 1446 F HA 0.304 4.831 4.527 -0.000 0.000 0.278 1446 F C 1.464 177.271 175.800 0.013 0.000 0.975 1446 F CA -0.492 57.528 58.000 0.034 0.000 1.292 1446 F CB -0.328 38.681 39.000 0.015 0.000 1.112 1446 F HN 0.550 nan 8.300 nan 0.000 0.703 1447 N N 1.221 120.033 118.700 0.187 0.000 2.727 1447 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 1447 N C -0.850 174.704 175.510 0.073 0.000 1.048 1447 N CA 0.277 53.374 53.050 0.078 0.000 0.714 1447 N CB -0.950 37.572 38.487 0.059 0.000 0.959 1447 N HN 0.442 nan 8.380 nan 0.000 0.544 1448 E N 0.307 120.559 120.200 0.086 0.000 2.183 1448 E HA 0.391 4.741 4.350 -0.000 0.000 0.271 1448 E C -0.488 176.111 176.600 -0.002 0.000 0.919 1448 E CA -0.859 55.566 56.400 0.042 0.000 0.781 1448 E CB 1.425 31.153 29.700 0.048 0.000 1.140 1448 E HN 0.094 nan 8.360 nan 0.000 0.402 1449 M N 4.121 123.720 119.600 -0.003 0.000 2.080 1449 M HA 0.290 4.770 4.480 -0.000 0.000 0.350 1449 M C -1.723 174.557 176.300 -0.033 0.000 1.173 1449 M CA -0.180 55.124 55.300 0.007 0.000 1.052 1449 M CB 0.323 32.954 32.600 0.053 0.000 1.577 1449 M HN 0.391 nan 8.290 nan 0.000 0.455 1450 L N 5.770 126.949 121.223 -0.075 0.000 2.289 1450 L HA 0.639 4.979 4.340 -0.000 0.000 0.285 1450 L C -0.839 175.885 176.870 -0.242 0.000 1.049 1450 L CA -1.003 53.723 54.840 -0.191 0.000 0.804 1450 L CB 1.319 43.246 42.059 -0.220 0.000 1.195 1450 L HN 0.418 nan 8.230 nan 0.000 0.428 1451 V N 3.384 123.079 119.914 -0.366 0.000 2.495 1451 V HA 0.359 4.479 4.120 -0.000 0.000 0.298 1451 V C -1.017 174.748 176.094 -0.547 0.000 1.031 1451 V CA -0.538 61.519 62.300 -0.404 0.000 0.871 1451 V CB 1.624 33.287 31.823 -0.267 0.000 0.988 1451 V HN 0.451 nan 8.190 nan 0.000 0.432 1452 Y N 2.805 122.959 120.300 -0.244 0.000 2.426 1452 Y HA 0.489 5.038 4.550 -0.000 0.000 0.325 1452 Y C 0.644 176.518 175.900 -0.045 0.000 0.989 1452 Y CA -0.499 57.538 58.100 -0.105 0.000 1.284 1452 Y CB 1.916 40.258 38.460 -0.197 0.000 1.104 1452 Y HN 0.717 nan 8.280 nan 0.000 0.481 1453 S N 0.577 116.359 115.700 0.138 0.000 2.651 1453 S HA 0.759 5.229 4.470 -0.000 0.000 0.291 1453 S C 0.866 175.550 174.600 0.140 0.000 1.141 1453 S CA -0.185 58.059 58.200 0.074 0.000 1.027 1453 S CB 1.739 64.912 63.200 -0.046 0.000 1.043 1453 S HN 1.227 nan 8.310 nan 0.000 0.530 1454 G N -0.241 108.604 108.800 0.075 0.000 2.141 1454 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.242 1454 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.242 1454 G C -0.479 174.388 174.900 -0.056 0.000 0.982 1454 G CA -0.004 45.085 45.100 -0.017 0.000 0.662 1454 G HN 0.715 nan 8.290 nan 0.000 0.527 1455 Y N 1.534 121.885 120.300 0.085 0.000 2.360 1455 Y HA 0.606 5.156 4.550 -0.000 0.000 0.337 1455 Y C 0.979 176.969 175.900 0.151 0.000 1.039 1455 Y CA -0.258 57.900 58.100 0.096 0.000 1.109 1455 Y CB 1.834 40.342 38.460 0.080 0.000 1.201 1455 Y HN 0.360 nan 8.280 nan 0.000 0.458 1456 S N 1.593 117.431 115.700 0.230 0.000 2.652 1456 S HA 0.307 4.777 4.470 -0.000 0.000 0.270 1456 S C 0.778 175.400 174.600 0.037 0.000 1.243 1456 S CA -0.857 57.433 58.200 0.150 0.000 0.999 1456 S CB 1.432 64.680 63.200 0.081 0.000 0.973 1456 S HN 0.776 nan 8.310 nan 0.000 0.544 1457 K N 0.548 120.880 120.400 -0.114 0.000 2.147 1457 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 1457 K C 2.096 178.624 176.600 -0.120 0.000 1.049 1457 K CA 1.452 57.573 56.287 -0.277 0.000 0.936 1457 K CB -0.167 32.139 32.500 -0.323 0.000 0.722 1457 K HN 0.837 nan 8.250 nan 0.000 0.446 1458 E N 0.416 120.587 120.200 -0.049 0.000 2.077 1458 E HA -0.154 4.195 4.350 -0.000 0.000 0.193 1458 E C 1.514 178.111 176.600 -0.005 0.000 0.989 1458 E CA 1.474 57.860 56.400 -0.022 0.000 0.800 1458 E CB 0.155 29.853 29.700 -0.003 0.000 0.746 1458 E HN 0.163 nan 8.360 nan 0.000 0.452 1459 T N 1.555 116.125 114.554 0.026 0.000 2.746 1459 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 1459 T C 1.876 176.599 174.700 0.039 0.000 1.039 1459 T CA 0.985 63.122 62.100 0.062 0.000 1.142 1459 T CB -0.145 68.809 68.868 0.143 0.000 0.866 1459 T HN 0.165 nan 8.240 nan 0.000 0.444 1460 L N 0.404 121.626 121.223 -0.002 0.000 2.131 1460 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 1460 L C 2.783 179.609 176.870 -0.073 0.000 1.092 1460 L CA 1.246 56.034 54.840 -0.087 0.000 0.759 1460 L CB -0.503 41.462 42.059 -0.155 0.000 0.903 1460 L HN 0.167 nan 8.230 nan 0.000 0.435 1461 R N -0.218 120.250 120.500 -0.052 0.000 2.241 1461 R HA -0.126 4.213 4.340 -0.000 0.000 0.224 1461 R C 0.879 177.165 176.300 -0.023 0.000 1.101 1461 R CA 0.718 56.798 56.100 -0.032 0.000 0.995 1461 R CB 0.021 30.305 30.300 -0.028 0.000 0.870 1461 R HN 0.330 nan 8.270 nan 0.000 0.463 1462 Q N 0.358 120.145 119.800 -0.022 0.000 2.225 1462 Q HA 0.212 4.551 4.340 -0.000 0.000 0.259 1462 Q C -0.504 175.479 176.000 -0.028 0.000 0.872 1462 Q CA 0.135 55.926 55.803 -0.019 0.000 1.042 1462 Q CB 0.811 29.543 28.738 -0.010 0.000 1.142 1462 Q HN 0.035 nan 8.270 nan 0.000 0.463 1463 R N 0.783 121.254 120.500 -0.048 0.000 2.771 1463 R HA 0.428 4.768 4.340 -0.000 0.000 0.274 1463 R C -0.287 175.965 176.300 -0.080 0.000 0.987 1463 R CA -0.424 55.630 56.100 -0.078 0.000 0.908 1463 R CB 1.795 32.011 30.300 -0.140 0.000 1.213 1463 R HN 0.236 nan 8.270 nan 0.000 0.468 1464 E N 1.253 121.404 120.200 -0.081 0.000 2.222 1464 E HA 0.375 4.725 4.350 -0.000 0.000 0.267 1464 E C -0.917 175.628 176.600 -0.091 0.000 0.884 1464 E CA -1.021 55.342 56.400 -0.061 0.000 0.764 1464 E CB 2.024 31.704 29.700 -0.033 0.000 1.169 1464 E HN 0.195 nan 8.360 nan 0.000 0.413 1465 L N 2.647 123.818 121.223 -0.087 0.000 2.312 1465 L HA 0.155 4.495 4.340 -0.000 0.000 0.287 1465 L C -0.351 176.498 176.870 -0.034 0.000 1.091 1465 L CA 0.147 54.925 54.840 -0.102 0.000 0.846 1465 L CB 0.848 42.828 42.059 -0.130 0.000 1.219 1465 L HN 0.666 nan 8.230 nan 0.000 0.439 1466 Q N 5.529 125.338 119.800 0.016 0.000 2.377 1466 Q HA 0.317 4.656 4.340 -0.000 0.000 0.249 1466 Q C -1.367 174.688 176.000 0.091 0.000 1.005 1466 Q CA -0.350 55.491 55.803 0.063 0.000 0.912 1466 Q CB 0.888 29.681 28.738 0.092 0.000 1.223 1466 Q HN 0.791 nan 8.270 nan 0.000 0.459 1467 L N 3.216 124.470 121.223 0.052 0.000 2.296 1467 L HA 0.536 4.876 4.340 -0.000 0.000 0.286 1467 L C -1.211 175.690 176.870 0.052 0.000 1.023 1467 L CA -0.172 54.684 54.840 0.027 0.000 0.812 1467 L CB 1.733 43.773 42.059 -0.033 0.000 1.223 1467 L HN 0.546 nan 8.230 nan 0.000 0.421 1468 S N 3.484 119.203 115.700 0.032 0.000 2.521 1468 S HA 0.621 5.090 4.470 -0.000 0.000 0.295 1468 S C -0.866 173.605 174.600 -0.215 0.000 1.098 1468 S CA -0.578 57.624 58.200 0.005 0.000 0.999 1468 S CB 2.111 65.439 63.200 0.213 0.000 1.034 1468 S HN 0.395 nan 8.310 nan 0.000 0.483 1469 V N 3.942 123.616 119.914 -0.399 0.000 2.384 1469 V HA 0.573 4.693 4.120 -0.000 0.000 0.287 1469 V C -0.765 174.988 176.094 -0.570 0.000 1.020 1469 V CA -0.499 61.540 62.300 -0.435 0.000 0.850 1469 V CB 0.913 32.552 31.823 -0.307 0.000 0.987 1469 V HN 0.687 nan 8.190 nan 0.000 0.436 1470 L N 3.108 123.918 121.223 -0.689 0.000 2.333 1470 L HA 0.635 4.975 4.340 -0.000 0.000 0.263 1470 L C 0.084 176.582 176.870 -0.620 0.000 1.014 1470 L CA -0.258 54.195 54.840 -0.645 0.000 0.820 1470 L CB 2.299 43.978 42.059 -0.633 0.000 1.352 1470 L HN 0.594 nan 8.230 nan 0.000 0.421 1471 S N 0.848 116.183 115.700 -0.608 0.000 2.457 1471 S HA 0.767 5.237 4.470 -0.000 0.000 0.289 1471 S C -0.268 174.220 174.600 -0.185 0.000 1.163 1471 S CA -0.605 57.285 58.200 -0.517 0.000 1.078 1471 S CB 0.906 63.442 63.200 -1.106 0.000 0.987 1471 S HN 0.691 nan 8.310 nan 0.000 0.482 1472 A N 4.911 127.803 122.820 0.121 0.000 2.354 1472 A HA 0.547 4.867 4.320 -0.000 0.000 0.281 1472 A C -0.130 177.491 177.584 0.062 0.000 1.174 1472 A CA -0.321 51.816 52.037 0.166 0.000 0.828 1472 A CB 0.215 19.276 19.000 0.103 0.000 1.099 1472 A HN 0.790 nan 8.150 nan 0.000 0.516 1473 E N 1.709 121.955 120.200 0.078 0.000 2.234 1473 E HA 0.282 4.632 4.350 -0.000 0.000 0.266 1473 E C 0.470 177.119 176.600 0.082 0.000 0.877 1473 E CA -0.085 56.376 56.400 0.101 0.000 0.758 1473 E CB 1.799 31.605 29.700 0.177 0.000 1.170 1473 E HN 0.671 nan 8.360 nan 0.000 0.415 1474 S N 1.783 117.523 115.700 0.068 0.000 2.486 1474 S HA 0.090 4.560 4.470 -0.000 0.000 0.220 1474 S C 1.305 175.936 174.600 0.053 0.000 1.011 1474 S CA 0.037 58.267 58.200 0.050 0.000 0.921 1474 S CB 0.100 63.321 63.200 0.035 0.000 0.785 1474 S HN 0.455 nan 8.310 nan 0.000 0.517 1475 L N 1.284 122.546 121.223 0.065 0.000 2.766 1475 L HA 0.457 4.797 4.340 -0.000 0.000 0.242 1475 L C 0.696 177.606 176.870 0.067 0.000 1.136 1475 L CA -0.378 54.496 54.840 0.058 0.000 0.933 1475 L CB 0.026 42.115 42.059 0.050 0.000 1.241 1475 L HN 0.373 nan 8.230 nan 0.000 0.522 1476 R N -1.813 118.741 120.500 0.091 0.000 2.766 1476 R HA 0.414 4.753 4.340 -0.000 0.000 0.270 1476 R C -1.050 175.329 176.300 0.132 0.000 1.035 1476 R CA -0.997 55.164 56.100 0.103 0.000 0.911 1476 R CB 1.060 31.427 30.300 0.113 0.000 1.243 1476 R HN -0.281 nan 8.270 nan 0.000 0.460 1477 E N 1.621 121.904 120.200 0.139 0.000 2.413 1477 E HA 0.058 4.408 4.350 -0.000 0.000 0.263 1477 E C -0.465 176.274 176.600 0.232 0.000 1.015 1477 E CA -0.018 56.477 56.400 0.158 0.000 0.916 1477 E CB 0.345 30.130 29.700 0.143 0.000 0.947 1477 E HN 0.323 nan 8.360 nan 0.000 0.440 1478 N N 1.817 120.631 118.700 0.191 0.000 2.454 1478 N HA 0.095 4.835 4.740 -0.000 0.000 0.254 1478 N C -0.399 175.247 175.510 0.226 0.000 1.228 1478 N CA 0.191 53.341 53.050 0.167 0.000 0.900 1478 N CB 0.049 38.651 38.487 0.190 0.000 1.089 1478 N HN 0.271 nan 8.380 nan 0.000 0.449 1479 F N -0.380 119.639 119.950 0.115 0.000 2.561 1479 F HA 0.579 5.105 4.527 -0.000 0.000 0.321 1479 F C -0.301 175.572 175.800 0.121 0.000 1.065 1479 F CA -1.632 56.440 58.000 0.120 0.000 0.934 1479 F CB 0.636 39.695 39.000 0.099 0.000 1.215 1479 F HN 0.242 nan 8.300 nan 0.000 0.471 1480 F N 3.400 123.467 119.950 0.194 0.000 2.504 1480 F HA 0.337 4.864 4.527 -0.000 0.000 0.369 1480 F C 0.213 176.098 175.800 0.142 0.000 1.082 1480 F CA -0.154 57.894 58.000 0.080 0.000 1.216 1480 F CB 0.781 39.828 39.000 0.079 0.000 1.108 1480 F HN 0.610 nan 8.300 nan 0.000 0.554 1481 L N 4.419 125.382 121.223 -0.434 0.000 2.388 1481 L HA 0.452 4.792 4.340 -0.000 0.000 0.209 1481 L C 0.986 177.624 176.870 -0.387 0.000 1.061 1481 L CA 0.434 55.130 54.840 -0.239 0.000 0.834 1481 L CB -0.233 41.700 42.059 -0.210 0.000 1.029 1481 L HN 0.809 nan 8.230 nan 0.000 0.473 1482 G N -1.325 106.896 108.800 -0.965 0.000 2.340 1482 G HA2 0.466 4.426 3.960 -0.000 0.000 0.298 1482 G HA3 0.466 4.426 3.960 -0.000 0.000 0.298 1482 G C -1.431 173.105 174.900 -0.608 0.000 1.498 1482 G CA -0.062 44.673 45.100 -0.608 0.000 0.847 1482 G HN 0.165 nan 8.290 nan 0.000 0.594 1483 G N -1.293 107.475 108.800 -0.054 0.000 2.606 1483 G HA2 0.824 4.784 3.960 -0.000 0.000 0.300 1483 G HA3 0.824 4.784 3.960 -0.000 0.000 0.300 1483 G C -1.797 173.180 174.900 0.128 0.000 1.360 1483 G CA -0.171 44.980 45.100 0.084 0.000 0.783 1483 G HN 1.490 nan 8.290 nan 0.000 0.484 1484 I N -0.473 120.156 120.570 0.098 0.000 2.785 1484 I HA 0.504 4.674 4.170 -0.000 0.000 0.293 1484 I C -1.201 174.938 176.117 0.037 0.000 1.446 1484 I CA -0.506 60.836 61.300 0.070 0.000 1.028 1484 I CB 2.410 40.442 38.000 0.053 0.000 1.349 1484 I HN 0.523 nan 8.210 nan 0.000 0.438 1485 T N 7.590 122.163 114.554 0.032 0.000 2.758 1485 T HA 0.566 4.916 4.350 -0.000 0.000 0.285 1485 T C -0.576 174.125 174.700 0.001 0.000 0.981 1485 T CA -0.322 61.786 62.100 0.013 0.000 0.965 1485 T CB 0.814 69.693 68.868 0.017 0.000 0.927 1485 T HN 0.283 nan 8.240 nan 0.000 0.448 1486 L N 5.888 127.106 121.223 -0.008 0.000 2.316 1486 L HA 0.391 4.731 4.340 -0.000 0.000 0.280 1486 L C -2.476 174.434 176.870 0.067 0.000 1.006 1486 L CA -2.329 52.529 54.840 0.030 0.000 0.836 1486 L CB 1.661 43.750 42.059 0.050 0.000 1.221 1486 L HN 0.294 nan 8.230 nan 0.000 0.418 1487 P HA 0.039 nan 4.420 nan 0.000 0.271 1487 P C 0.729 178.105 177.300 0.126 0.000 1.233 1487 P CA -0.370 62.757 63.100 0.045 0.000 0.764 1487 P CB 0.689 32.398 31.700 0.016 0.000 0.825 1488 L N 4.350 125.630 121.223 0.096 0.000 2.261 1488 L HA -0.189 4.151 4.340 -0.000 0.000 0.216 1488 L C 2.129 179.107 176.870 0.178 0.000 1.114 1488 L CA 1.903 56.839 54.840 0.161 0.000 0.777 1488 L CB -1.231 40.807 42.059 -0.035 0.000 0.910 1488 L HN 0.520 nan 8.230 nan 0.000 0.440 1489 K N -0.661 119.786 120.400 0.077 0.000 2.280 1489 K HA -0.180 4.140 4.320 -0.000 0.000 0.202 1489 K C 0.823 177.445 176.600 0.037 0.000 1.047 1489 K CA 1.397 57.709 56.287 0.041 0.000 0.942 1489 K CB -0.214 32.291 32.500 0.009 0.000 0.739 1489 K HN 0.200 nan 8.250 nan 0.000 0.457 1490 D N 0.234 120.646 120.400 0.020 0.000 2.363 1490 D HA 0.039 4.678 4.640 -0.000 0.000 0.226 1490 D C -0.344 175.823 176.300 -0.222 0.000 1.020 1490 D CA 0.524 54.453 54.000 -0.118 0.000 0.892 1490 D CB -0.137 40.536 40.800 -0.213 0.000 0.900 1490 D HN 0.134 nan 8.370 nan 0.000 0.531 1491 F N 0.818 120.768 119.950 -0.001 0.000 2.421 1491 F HA 0.212 4.738 4.527 -0.000 0.000 0.337 1491 F C 1.014 176.815 175.800 0.002 0.000 1.105 1491 F CA -1.211 56.796 58.000 0.011 0.000 1.049 1491 F CB 0.839 39.844 39.000 0.009 0.000 1.139 1491 F HN -0.332 nan 8.300 nan 0.000 0.479 1492 N N 4.352 123.170 118.700 0.196 0.000 2.508 1492 N HA 0.085 4.825 4.740 -0.000 0.000 0.253 1492 N C 0.328 175.925 175.510 0.145 0.000 1.145 1492 N CA 0.177 53.300 53.050 0.121 0.000 0.973 1492 N CB 0.295 38.834 38.487 0.087 0.000 1.305 1492 N HN 0.731 nan 8.380 nan 0.000 0.506 1493 L N 1.941 123.224 121.223 0.101 0.000 2.711 1493 L HA -0.030 4.309 4.340 -0.000 0.000 0.242 1493 L C 1.737 178.669 176.870 0.103 0.000 1.153 1493 L CA 0.248 55.134 54.840 0.076 0.000 0.898 1493 L CB -0.364 41.650 42.059 -0.075 0.000 1.044 1493 L HN 0.500 nan 8.230 nan 0.000 0.437 1494 S N -0.500 115.256 115.700 0.094 0.000 2.556 1494 S HA 0.076 4.546 4.470 -0.000 0.000 0.216 1494 S C 0.535 175.195 174.600 0.099 0.000 0.970 1494 S CA -0.484 57.775 58.200 0.098 0.000 0.912 1494 S CB 0.190 63.430 63.200 0.067 0.000 0.790 1494 S HN 0.531 nan 8.310 nan 0.000 0.504 1495 K N -0.041 120.423 120.400 0.106 0.000 2.399 1495 K HA 0.538 4.858 4.320 -0.000 0.000 0.260 1495 K C -1.212 175.453 176.600 0.108 0.000 1.049 1495 K CA -1.061 55.282 56.287 0.094 0.000 0.890 1495 K CB 0.868 33.417 32.500 0.080 0.000 1.430 1495 K HN 0.042 nan 8.250 nan 0.000 0.459 1496 E N 0.957 121.209 120.200 0.086 0.000 2.146 1496 E HA 0.188 4.538 4.350 -0.000 0.000 0.282 1496 E C -1.144 175.519 176.600 0.106 0.000 0.989 1496 E CA -0.614 55.836 56.400 0.084 0.000 0.799 1496 E CB 1.401 31.128 29.700 0.044 0.000 1.088 1496 E HN 0.510 nan 8.360 nan 0.000 0.397 1497 T N 3.792 118.441 114.554 0.158 0.000 2.743 1497 T HA 0.332 4.682 4.350 -0.000 0.000 0.292 1497 T C -0.690 174.116 174.700 0.177 0.000 0.972 1497 T CA -0.528 61.700 62.100 0.213 0.000 0.967 1497 T CB 1.033 70.159 68.868 0.431 0.000 0.926 1497 T HN 0.210 nan 8.240 nan 0.000 0.459 1498 V N 5.743 125.718 119.914 0.102 0.000 2.407 1498 V HA 0.669 4.789 4.120 -0.000 0.000 0.291 1498 V C -0.129 175.958 176.094 -0.011 0.000 1.018 1498 V CA -0.775 61.547 62.300 0.036 0.000 0.842 1498 V CB 1.043 32.863 31.823 -0.006 0.000 0.996 1498 V HN 0.956 nan 8.190 nan 0.000 0.426 1499 K N 2.702 123.054 120.400 -0.080 0.000 2.615 1499 K HA 0.507 4.827 4.320 -0.000 0.000 0.291 1499 K C -1.972 174.389 176.600 -0.398 0.000 1.017 1499 K CA -1.087 55.072 56.287 -0.214 0.000 0.882 1499 K CB 1.333 33.676 32.500 -0.261 0.000 1.522 1499 K HN 0.314 nan 8.250 nan 0.000 0.412 1500 W N 0.931 122.049 121.300 -0.302 0.000 2.365 1500 W HA 0.420 5.080 4.660 -0.000 0.000 0.316 1500 W C -0.740 175.545 176.519 -0.390 0.000 1.164 1500 W CA 0.066 57.292 57.345 -0.199 0.000 1.204 1500 W CB 0.712 30.131 29.460 -0.068 0.000 1.213 1500 W HN 0.347 nan 8.180 nan 0.000 0.539 1501 Y N 1.880 122.347 120.300 0.278 0.000 2.409 1501 Y HA 0.267 4.817 4.550 -0.000 0.000 0.343 1501 Y C 0.307 176.313 175.900 0.177 0.000 0.973 1501 Y CA -1.378 56.831 58.100 0.181 0.000 1.064 1501 Y CB 1.430 39.966 38.460 0.126 0.000 1.207 1501 Y HN 0.159 nan 8.280 nan 0.000 0.452 1502 Q N 3.436 123.394 119.800 0.263 0.000 2.286 1502 Q HA 0.344 4.684 4.340 -0.000 0.000 0.257 1502 Q C -0.552 175.550 176.000 0.170 0.000 0.941 1502 Q CA -0.242 55.671 55.803 0.182 0.000 0.912 1502 Q CB 1.452 30.263 28.738 0.122 0.000 1.192 1502 Q HN 0.677 nan 8.270 nan 0.000 0.410 1503 L N 1.516 122.821 121.223 0.137 0.000 2.421 1503 L HA 0.451 4.791 4.340 -0.000 0.000 0.263 1503 L C 0.962 177.892 176.870 0.100 0.000 1.122 1503 L CA -0.444 54.459 54.840 0.106 0.000 0.804 1503 L CB 0.981 43.077 42.059 0.062 0.000 1.150 1503 L HN 0.687 nan 8.230 nan 0.000 0.457 1504 T N -1.070 113.553 114.554 0.116 0.000 2.910 1504 T HA 0.885 5.235 4.350 -0.000 0.000 0.287 1504 T C -0.494 174.322 174.700 0.194 0.000 1.050 1504 T CA -0.544 61.633 62.100 0.129 0.000 1.011 1504 T CB 2.179 71.118 68.868 0.119 0.000 1.195 1504 T HN 0.746 nan 8.240 nan 0.000 0.540 1505 A N 0.000 122.937 122.820 0.196 0.000 2.254 1505 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1505 A CA 0.000 52.214 52.037 0.295 0.000 0.836 1505 A CB 0.000 19.133 19.000 0.221 0.000 0.831 1505 A HN 0.000 nan 8.150 nan 0.000 0.486