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 2rea_1_A DATA FIRST_RESID 1421 DATA SEQUENCE DGRIKEVSVF TYHKKYNPDK HYIYVVRILR EGQIEPSFVF RTFDEFQELH DATA SEQUENCE NKLSIIFPLW KLPGFPNRMV LGRTHIKDVA AKRKIELNSY LQSLMNASTD DATA SEQUENCE VAECDLVCTF FHGSHH 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 1421 D HA 0.000 nan 4.640 nan 0.000 0.175 1421 D C 0.000 176.289 176.300 -0.019 0.000 2.045 1421 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 1421 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 1422 G N -0.005 108.788 108.800 -0.011 0.000 2.527 1422 G HA2 0.152 4.113 3.960 0.002 0.000 0.279 1422 G HA3 0.152 4.113 3.960 0.002 0.000 0.279 1422 G C 0.939 175.830 174.900 -0.015 0.000 1.374 1422 G CA 0.678 45.775 45.100 -0.005 0.000 1.053 1422 G HN 0.607 nan 8.290 nan 0.000 0.539 1423 R N -1.192 119.303 120.500 -0.008 0.000 2.305 1423 R HA -0.247 4.094 4.340 0.002 0.000 0.226 1423 R C 1.197 177.467 176.300 -0.050 0.000 1.105 1423 R CA 1.909 57.998 56.100 -0.020 0.000 0.832 1423 R CB -0.811 29.489 30.300 -0.000 0.000 0.982 1423 R HN 0.445 nan 8.270 nan 0.000 0.391 1424 I N 1.989 122.515 120.570 -0.072 0.000 2.845 1424 I HA -0.164 4.007 4.170 0.002 0.000 0.290 1424 I C 1.602 177.653 176.117 -0.110 0.000 1.202 1424 I CA 0.792 62.013 61.300 -0.132 0.000 1.406 1424 I CB 0.484 38.359 38.000 -0.207 0.000 1.383 1424 I HN 0.395 nan 8.210 nan 0.000 0.549 1425 K N 5.935 126.268 120.400 -0.111 0.000 2.313 1425 K HA 0.121 4.442 4.320 0.002 0.000 0.197 1425 K C -0.146 176.403 176.600 -0.085 0.000 1.061 1425 K CA 0.557 56.795 56.287 -0.082 0.000 0.980 1425 K CB 0.687 33.146 32.500 -0.069 0.000 0.888 1425 K HN 0.769 nan 8.250 nan 0.000 0.502 1426 E N -0.315 119.816 120.200 -0.115 0.000 2.375 1426 E HA 0.327 4.678 4.350 0.002 0.000 0.280 1426 E C -1.719 174.790 176.600 -0.152 0.000 0.972 1426 E CA -0.928 55.409 56.400 -0.105 0.000 0.782 1426 E CB 2.265 31.926 29.700 -0.066 0.000 1.229 1426 E HN -0.126 nan 8.360 nan 0.000 0.439 1427 V N 0.971 120.818 119.914 -0.112 0.000 3.007 1427 V HA 0.891 5.013 4.120 0.002 0.000 0.311 1427 V C -1.623 174.490 176.094 0.031 0.000 1.120 1427 V CA 0.025 62.268 62.300 -0.095 0.000 0.980 1427 V CB 2.146 33.898 31.823 -0.119 0.000 1.033 1427 V HN 1.007 nan 8.190 nan 0.000 0.429 1428 S N 3.159 118.915 115.700 0.093 0.000 2.558 1428 S HA 0.534 5.006 4.470 0.002 0.000 0.277 1428 S C -1.354 173.392 174.600 0.242 0.000 1.143 1428 S CA -0.720 57.575 58.200 0.158 0.000 0.865 1428 S CB 1.187 64.473 63.200 0.143 0.000 1.102 1428 S HN 0.948 nan 8.310 nan 0.000 0.454 1429 V N 3.634 123.709 119.914 0.268 0.000 2.405 1429 V HA 0.308 4.429 4.120 0.002 0.000 0.264 1429 V C 0.682 176.979 176.094 0.338 0.000 1.048 1429 V CA -0.169 62.329 62.300 0.329 0.000 0.966 1429 V CB -0.109 31.882 31.823 0.280 0.000 1.015 1429 V HN 0.906 nan 8.190 nan 0.000 0.477 1430 F N 4.146 124.218 119.950 0.204 0.000 2.317 1430 F HA 0.284 4.812 4.527 0.003 0.000 0.290 1430 F C 1.063 176.945 175.800 0.137 0.000 1.075 1430 F CA 1.545 59.649 58.000 0.174 0.000 1.380 1430 F CB 0.594 39.740 39.000 0.244 0.000 1.093 1430 F HN 0.594 nan 8.300 nan 0.000 0.524 1431 T N -2.067 112.611 114.554 0.206 0.000 2.661 1431 T HA 0.413 4.765 4.350 0.002 0.000 0.303 1431 T C -2.159 172.675 174.700 0.222 0.000 1.658 1431 T CA 0.031 62.141 62.100 0.017 0.000 0.974 1431 T CB 0.318 69.056 68.868 -0.217 0.000 1.857 1431 T HN 0.273 nan 8.240 nan 0.000 0.475 1432 Y N -0.224 120.145 120.300 0.115 0.000 2.725 1432 Y HA 0.868 5.419 4.550 0.002 0.000 0.333 1432 Y C -0.797 175.195 175.900 0.154 0.000 1.242 1432 Y CA -1.077 57.053 58.100 0.051 0.000 1.059 1432 Y CB 0.727 39.040 38.460 -0.245 0.000 1.306 1432 Y HN 1.015 nan 8.280 nan 0.000 0.454 1433 H N -0.774 118.500 119.070 0.340 0.000 2.990 1433 H HA 0.393 4.950 4.556 0.002 0.000 0.336 1433 H C -1.269 174.207 175.328 0.247 0.000 1.306 1433 H CA -1.084 55.141 56.048 0.295 0.000 1.118 1433 H CB 2.226 32.050 29.762 0.103 0.000 1.856 1433 H HN 0.832 nan 8.280 nan 0.000 0.538 1434 K N 1.577 121.996 120.400 0.032 0.000 2.520 1434 K HA 0.038 4.360 4.320 0.002 0.000 0.205 1434 K C -0.183 175.977 176.600 -0.734 0.000 1.035 1434 K CA -0.168 55.800 56.287 -0.531 0.000 1.188 1434 K CB -0.178 32.149 32.500 -0.287 0.000 0.894 1434 K HN 0.640 nan 8.250 nan 0.000 0.497 1435 K N 0.495 120.518 120.400 -0.628 0.000 2.551 1435 K HA -0.247 4.075 4.320 0.002 0.000 0.261 1435 K C -1.169 174.921 176.600 -0.849 0.000 1.036 1435 K CA 1.294 57.174 56.287 -0.679 0.000 1.078 1435 K CB -0.302 32.008 32.500 -0.315 0.000 0.757 1435 K HN 0.114 nan 8.250 nan 0.000 0.456 1436 Y N 0.987 121.255 120.300 -0.053 0.000 2.441 1436 Y HA 0.319 4.871 4.550 0.003 0.000 0.345 1436 Y C -0.995 174.876 175.900 -0.049 0.000 1.129 1436 Y CA -1.159 56.900 58.100 -0.068 0.000 1.333 1436 Y CB 0.264 38.691 38.460 -0.055 0.000 1.104 1436 Y HN 0.690 nan 8.280 nan 0.000 0.551 1437 N N 0.513 119.236 118.700 0.037 0.000 2.557 1437 N HA 0.152 4.893 4.740 0.002 0.000 0.217 1437 N C -0.947 174.563 175.510 -0.001 0.000 1.062 1437 N CA 0.044 53.104 53.050 0.016 0.000 0.863 1437 N CB -0.645 37.832 38.487 -0.016 0.000 1.390 1437 N HN 0.375 nan 8.380 nan 0.000 0.445 1438 P HA 0.266 nan 4.420 nan 0.000 0.213 1438 P C -0.332 176.957 177.300 -0.018 0.000 1.156 1438 P CA 1.416 64.496 63.100 -0.032 0.000 0.884 1438 P CB 0.306 31.970 31.700 -0.061 0.000 0.774 1439 D N -2.704 117.669 120.400 -0.044 0.000 2.348 1439 D HA 0.114 4.756 4.640 0.002 0.000 0.115 1439 D C 0.162 176.457 176.300 -0.007 0.000 1.491 1439 D CA -0.237 53.757 54.000 -0.009 0.000 1.321 1439 D CB 0.191 40.976 40.800 -0.025 0.000 2.433 1439 D HN 0.039 nan 8.370 nan 0.000 0.244 1440 K N -0.705 119.601 120.400 -0.156 0.000 2.126 1440 K HA 0.553 4.874 4.320 0.002 0.000 0.245 1440 K C -0.496 175.772 176.600 -0.553 0.000 1.068 1440 K CA -0.878 55.268 56.287 -0.235 0.000 0.877 1440 K CB 1.146 33.597 32.500 -0.082 0.000 1.406 1440 K HN 0.201 nan 8.250 nan 0.000 0.490 1441 H N -1.049 117.969 119.070 -0.085 0.000 3.513 1441 H HA 0.317 4.874 4.556 0.002 0.000 0.278 1441 H C -0.473 174.681 175.328 -0.290 0.000 1.683 1441 H CA -0.703 55.264 56.048 -0.137 0.000 1.552 1441 H CB -0.155 29.629 29.762 0.036 0.000 1.474 1441 H HN 0.325 nan 8.280 nan 0.000 0.870 1442 Y N -0.083 120.251 120.300 0.057 0.000 2.298 1442 Y HA 0.208 4.759 4.550 0.002 0.000 0.329 1442 Y C 0.806 176.584 175.900 -0.203 0.000 1.293 1442 Y CA -0.240 57.753 58.100 -0.178 0.000 1.388 1442 Y CB 0.722 38.960 38.460 -0.371 0.000 1.309 1442 Y HN 0.159 nan 8.280 nan 0.000 0.544 1443 I N 1.974 122.420 120.570 -0.206 0.000 2.441 1443 I HA 0.198 4.370 4.170 0.002 0.000 0.295 1443 I C -1.158 174.819 176.117 -0.233 0.000 0.994 1443 I CA -1.138 60.102 61.300 -0.099 0.000 1.144 1443 I CB 1.350 39.304 38.000 -0.077 0.000 1.314 1443 I HN 0.535 nan 8.210 nan 0.000 0.445 1444 Y N 4.472 124.982 120.300 0.351 0.000 2.331 1444 Y HA 0.409 4.961 4.550 0.002 0.000 0.338 1444 Y C 0.265 176.348 175.900 0.305 0.000 0.992 1444 Y CA -0.788 57.533 58.100 0.369 0.000 1.121 1444 Y CB 1.684 40.367 38.460 0.372 0.000 1.184 1444 Y HN 0.161 nan 8.280 nan 0.000 0.469 1445 V N 4.844 124.966 119.914 0.347 0.000 2.439 1445 V HA 0.414 4.536 4.120 0.002 0.000 0.282 1445 V C -0.411 175.830 176.094 0.245 0.000 1.039 1445 V CA -0.796 61.557 62.300 0.088 0.000 0.913 1445 V CB 1.379 33.304 31.823 0.170 0.000 0.983 1445 V HN 0.514 nan 8.190 nan 0.000 0.460 1446 V N 5.817 125.789 119.914 0.096 0.000 2.407 1446 V HA 0.458 4.579 4.120 0.002 0.000 0.291 1446 V C 0.152 176.258 176.094 0.020 0.000 1.018 1446 V CA -0.736 61.677 62.300 0.189 0.000 0.842 1446 V CB 1.657 33.634 31.823 0.258 0.000 0.996 1446 V HN 0.878 nan 8.190 nan 0.000 0.426 1447 R N 5.037 125.532 120.500 -0.009 0.000 2.254 1447 R HA 0.675 5.017 4.340 0.002 0.000 0.318 1447 R C -1.300 174.788 176.300 -0.354 0.000 1.031 1447 R CA -0.356 55.495 56.100 -0.416 0.000 0.905 1447 R CB 0.775 30.864 30.300 -0.351 0.000 1.050 1447 R HN 0.670 nan 8.270 nan 0.000 0.456 1448 I N 5.038 125.311 120.570 -0.496 0.000 2.465 1448 I HA 0.265 4.436 4.170 0.002 0.000 0.291 1448 I C -1.011 174.885 176.117 -0.368 0.000 1.014 1448 I CA -1.026 60.038 61.300 -0.393 0.000 1.093 1448 I CB 1.995 39.762 38.000 -0.388 0.000 1.267 1448 I HN 0.474 nan 8.210 nan 0.000 0.431 1449 L N 7.130 128.189 121.223 -0.273 0.000 2.294 1449 L HA 0.555 4.896 4.340 0.002 0.000 0.283 1449 L C -0.406 176.368 176.870 -0.160 0.000 1.015 1449 L CA -0.049 54.668 54.840 -0.204 0.000 0.831 1449 L CB 0.515 42.478 42.059 -0.160 0.000 1.217 1449 L HN 0.499 nan 8.230 nan 0.000 0.420 1450 R N 3.204 123.624 120.500 -0.133 0.000 2.500 1450 R HA 0.289 4.631 4.340 0.002 0.000 0.277 1450 R C 0.648 176.909 176.300 -0.065 0.000 1.026 1450 R CA -0.541 55.503 56.100 -0.093 0.000 1.058 1450 R CB 1.200 31.457 30.300 -0.071 0.000 1.078 1450 R HN 0.672 nan 8.270 nan 0.000 0.509 1451 E N 1.284 121.454 120.200 -0.049 0.000 2.038 1451 E HA -0.164 4.187 4.350 0.002 0.000 0.195 1451 E C 1.751 178.335 176.600 -0.027 0.000 1.000 1451 E CA 1.594 57.973 56.400 -0.035 0.000 0.803 1451 E CB -0.177 29.507 29.700 -0.027 0.000 0.750 1451 E HN 0.873 nan 8.360 nan 0.000 0.448 1452 G N 0.054 108.841 108.800 -0.022 0.000 2.653 1452 G HA2 -0.195 3.767 3.960 0.002 0.000 0.212 1452 G HA3 -0.195 3.767 3.960 0.002 0.000 0.212 1452 G C 0.425 175.313 174.900 -0.019 0.000 1.138 1452 G CA 0.184 45.274 45.100 -0.017 0.000 0.782 1452 G HN 0.126 nan 8.290 nan 0.000 0.535 1453 Q N -0.934 118.849 119.800 -0.028 0.000 2.416 1453 Q HA 0.404 4.745 4.340 0.002 0.000 0.281 1453 Q C 0.501 176.482 176.000 -0.033 0.000 1.067 1453 Q CA -0.882 54.903 55.803 -0.029 0.000 0.809 1453 Q CB 1.453 30.170 28.738 -0.035 0.000 1.418 1453 Q HN 0.003 nan 8.270 nan 0.000 0.411 1454 I N 0.091 120.647 120.570 -0.024 0.000 2.867 1454 I HA 0.109 4.280 4.170 0.002 0.000 0.265 1454 I C 0.352 176.454 176.117 -0.025 0.000 1.162 1454 I CA 0.732 62.020 61.300 -0.020 0.000 1.471 1454 I CB -0.230 37.766 38.000 -0.008 0.000 1.123 1454 I HN 0.478 nan 8.210 nan 0.000 0.440 1455 E N 2.357 122.542 120.200 -0.025 0.000 2.216 1455 E HA 0.347 4.699 4.350 0.002 0.000 0.279 1455 E C -2.243 174.305 176.600 -0.088 0.000 0.997 1455 E CA -2.232 54.153 56.400 -0.025 0.000 0.817 1455 E CB 1.006 30.713 29.700 0.011 0.000 1.096 1455 E HN -0.005 nan 8.360 nan 0.000 0.393 1456 P HA 0.001 nan 4.420 nan 0.000 0.268 1456 P C -0.571 176.477 177.300 -0.420 0.000 1.208 1456 P CA 0.234 63.103 63.100 -0.384 0.000 0.777 1456 P CB 0.574 31.891 31.700 -0.638 0.000 0.875 1457 S N 1.128 116.553 115.700 -0.458 0.000 2.687 1457 S HA 0.637 5.108 4.470 0.002 0.000 0.283 1457 S C -0.547 173.571 174.600 -0.803 0.000 1.170 1457 S CA -0.287 57.683 58.200 -0.383 0.000 1.008 1457 S CB 0.315 63.416 63.200 -0.165 0.000 1.026 1457 S HN 0.229 nan 8.310 nan 0.000 0.541 1458 F N 0.780 120.633 119.950 -0.161 0.000 2.539 1458 F HA 0.559 5.088 4.527 0.003 0.000 0.318 1458 F C 0.091 175.715 175.800 -0.292 0.000 1.135 1458 F CA -0.896 56.934 58.000 -0.283 0.000 0.915 1458 F CB 1.688 40.481 39.000 -0.344 0.000 1.176 1458 F HN 0.443 nan 8.300 nan 0.000 0.440 1459 V N -0.397 119.374 119.914 -0.237 0.000 3.113 1459 V HA 0.721 4.843 4.120 0.002 0.000 0.316 1459 V C -1.391 174.430 176.094 -0.454 0.000 1.125 1459 V CA -1.153 61.009 62.300 -0.229 0.000 1.026 1459 V CB 2.398 34.106 31.823 -0.192 0.000 1.080 1459 V HN 0.493 nan 8.190 nan 0.000 0.444 1460 F N 1.559 121.363 119.950 -0.244 0.000 2.536 1460 F HA 0.869 5.398 4.527 0.002 0.000 0.322 1460 F C 0.200 175.934 175.800 -0.110 0.000 1.144 1460 F CA -0.584 57.330 58.000 -0.143 0.000 0.924 1460 F CB 2.083 40.885 39.000 -0.330 0.000 1.181 1460 F HN 0.352 nan 8.300 nan 0.000 0.438 1461 R N 1.135 121.765 120.500 0.217 0.000 2.564 1461 R HA 0.406 4.747 4.340 0.002 0.000 0.284 1461 R C -0.464 176.166 176.300 0.551 0.000 1.031 1461 R CA -0.714 55.519 56.100 0.222 0.000 0.904 1461 R CB 1.987 32.268 30.300 -0.032 0.000 1.199 1461 R HN 0.753 nan 8.270 nan 0.000 0.443 1462 T N -1.193 113.658 114.554 0.496 0.000 2.849 1462 T HA 0.149 4.501 4.350 0.002 0.000 0.284 1462 T C 1.425 176.573 174.700 0.747 0.000 1.004 1462 T CA -0.518 61.951 62.100 0.614 0.000 1.021 1462 T CB 0.523 69.661 68.868 0.451 0.000 1.013 1462 T HN 0.419 nan 8.240 nan 0.000 0.527 1463 F N 1.467 121.737 119.950 0.534 0.000 2.082 1463 F HA -0.240 4.289 4.527 0.003 0.000 0.298 1463 F C 1.784 177.786 175.800 0.337 0.000 1.091 1463 F CA 2.373 60.542 58.000 0.282 0.000 1.230 1463 F CB -0.518 38.552 39.000 0.116 0.000 0.983 1463 F HN 0.631 nan 8.300 nan 0.000 0.485 1464 D N -0.176 120.385 120.400 0.268 0.000 2.269 1464 D HA -0.107 4.534 4.640 0.002 0.000 0.208 1464 D C 2.106 178.444 176.300 0.062 0.000 0.963 1464 D CA 1.124 55.170 54.000 0.077 0.000 0.864 1464 D CB -0.266 40.610 40.800 0.126 0.000 0.936 1464 D HN 0.536 nan 8.370 nan 0.000 0.505 1465 E N -0.620 119.699 120.200 0.199 0.000 2.152 1465 E HA -0.074 4.277 4.350 0.002 0.000 0.192 1465 E C 1.644 178.302 176.600 0.097 0.000 0.983 1465 E CA 0.382 56.892 56.400 0.183 0.000 0.818 1465 E CB -0.038 29.825 29.700 0.271 0.000 0.758 1465 E HN 0.253 nan 8.360 nan 0.000 0.467 1466 F N 1.144 121.084 119.950 -0.018 0.000 2.163 1466 F HA -0.171 4.358 4.527 0.003 0.000 0.297 1466 F C 2.638 178.126 175.800 -0.521 0.000 1.094 1466 F CA 1.159 59.006 58.000 -0.255 0.000 1.290 1466 F CB -0.242 38.681 39.000 -0.128 0.000 1.017 1466 F HN -0.028 nan 8.300 nan 0.000 0.483 1467 Q N 1.152 120.702 119.800 -0.417 0.000 1.985 1467 Q HA -0.289 4.052 4.340 0.002 0.000 0.207 1467 Q C 2.213 177.892 176.000 -0.536 0.000 0.996 1467 Q CA 2.429 57.690 55.803 -0.903 0.000 0.851 1467 Q CB -0.683 27.679 28.738 -0.626 0.000 0.921 1467 Q HN 0.526 nan 8.270 nan 0.000 0.418 1468 E N -0.688 119.342 120.200 -0.283 0.000 2.114 1468 E HA -0.258 4.093 4.350 0.002 0.000 0.199 1468 E C 1.941 178.419 176.600 -0.203 0.000 1.008 1468 E CA 1.502 57.792 56.400 -0.182 0.000 0.810 1468 E CB -0.371 29.284 29.700 -0.076 0.000 0.739 1468 E HN 0.411 nan 8.360 nan 0.000 0.456 1469 L N 1.420 122.494 121.223 -0.249 0.000 2.012 1469 L HA -0.223 4.119 4.340 0.002 0.000 0.210 1469 L C 2.514 179.241 176.870 -0.238 0.000 1.073 1469 L CA 2.306 56.975 54.840 -0.284 0.000 0.748 1469 L CB -0.869 40.844 42.059 -0.576 0.000 0.891 1469 L HN 0.325 nan 8.230 nan 0.000 0.431 1470 H N -0.756 118.044 119.070 -0.450 0.000 2.326 1470 H HA -0.132 4.426 4.556 0.003 0.000 0.301 1470 H C 1.842 177.007 175.328 -0.271 0.000 1.081 1470 H CA 1.584 57.411 56.048 -0.369 0.000 1.334 1470 H CB 0.224 29.524 29.762 -0.769 0.000 1.385 1470 H HN 0.394 nan 8.280 nan 0.000 0.504 1471 N N 0.995 119.522 118.700 -0.289 0.000 2.192 1471 N HA -0.141 4.600 4.740 0.002 0.000 0.188 1471 N C 1.753 177.144 175.510 -0.199 0.000 1.013 1471 N CA 1.229 54.142 53.050 -0.228 0.000 0.863 1471 N CB -0.165 38.218 38.487 -0.175 0.000 0.990 1471 N HN 0.495 nan 8.380 nan 0.000 0.430 1472 K N 0.020 120.313 120.400 -0.178 0.000 2.211 1472 K HA 0.176 4.497 4.320 0.002 0.000 0.201 1472 K C 2.022 178.547 176.600 -0.125 0.000 1.052 1472 K CA 0.106 56.314 56.287 -0.132 0.000 0.973 1472 K CB 0.095 32.533 32.500 -0.103 0.000 0.766 1472 K HN 0.074 nan 8.250 nan 0.000 0.466 1473 L N 0.916 122.062 121.223 -0.128 0.000 2.042 1473 L HA -0.216 4.126 4.340 0.002 0.000 0.210 1473 L C 2.277 179.113 176.870 -0.058 0.000 1.076 1473 L CA 1.154 55.976 54.840 -0.030 0.000 0.749 1473 L CB -0.449 41.590 42.059 -0.034 0.000 0.893 1473 L HN 0.114 nan 8.230 nan 0.000 0.432 1474 S N -0.137 115.442 115.700 -0.202 0.000 2.400 1474 S HA -0.137 4.335 4.470 0.002 0.000 0.232 1474 S C 1.951 176.480 174.600 -0.119 0.000 1.025 1474 S CA 0.932 59.029 58.200 -0.170 0.000 0.993 1474 S CB -0.168 62.910 63.200 -0.202 0.000 0.808 1474 S HN 0.237 nan 8.310 nan 0.000 0.478 1475 I N 1.707 122.198 120.570 -0.130 0.000 2.208 1475 I HA -0.177 3.995 4.170 0.002 0.000 0.245 1475 I C 1.972 177.993 176.117 -0.161 0.000 1.097 1475 I CA 1.633 62.858 61.300 -0.125 0.000 1.363 1475 I CB -1.047 36.880 38.000 -0.121 0.000 1.051 1475 I HN 0.406 nan 8.210 nan 0.000 0.413 1476 I N -4.483 115.939 120.570 -0.246 0.000 4.070 1476 I HA 0.180 4.352 4.170 0.002 0.000 0.328 1476 I C 0.264 176.021 176.117 -0.599 0.000 1.298 1476 I CA 0.088 61.134 61.300 -0.424 0.000 1.173 1476 I CB -0.086 37.568 38.000 -0.577 0.000 1.051 1476 I HN -0.237 nan 8.210 nan 0.000 0.409 1477 F N 1.516 121.381 119.950 -0.143 0.000 2.561 1477 F HA 0.625 5.153 4.527 0.001 0.000 0.321 1477 F C -2.429 173.259 175.800 -0.187 0.000 1.065 1477 F CA -2.678 55.211 58.000 -0.185 0.000 0.934 1477 F CB 1.224 40.082 39.000 -0.237 0.000 1.215 1477 F HN -0.392 nan 8.300 nan 0.000 0.471 1478 P HA 0.119 nan 4.420 nan 0.000 0.268 1478 P C 0.713 177.935 177.300 -0.131 0.000 1.205 1478 P CA 0.135 63.206 63.100 -0.048 0.000 0.771 1478 P CB 0.652 32.254 31.700 -0.164 0.000 0.858 1479 L N 2.365 123.593 121.223 0.008 0.000 2.201 1479 L HA -0.088 4.253 4.340 0.002 0.000 0.212 1479 L C 2.121 179.021 176.870 0.050 0.000 1.105 1479 L CA 1.038 55.893 54.840 0.025 0.000 0.775 1479 L CB -0.717 41.407 42.059 0.107 0.000 0.913 1479 L HN 0.646 nan 8.230 nan 0.000 0.440 1480 W N 0.672 121.996 121.300 0.041 0.000 2.721 1480 W HA -0.071 4.590 4.660 0.001 0.000 0.245 1480 W C 1.311 177.833 176.519 0.005 0.000 1.276 1480 W CA 0.111 57.473 57.345 0.027 0.000 1.342 1480 W CB -0.627 28.846 29.460 0.021 0.000 1.135 1480 W HN 0.135 nan 8.180 nan 0.000 0.654 1481 K N 0.797 120.735 120.400 -0.770 0.000 2.418 1481 K HA 0.145 4.466 4.320 0.002 0.000 0.195 1481 K C 0.730 177.079 176.600 -0.420 0.000 1.035 1481 K CA 0.440 56.208 56.287 -0.866 0.000 1.003 1481 K CB 0.181 32.046 32.500 -1.057 0.000 0.793 1481 K HN 0.185 nan 8.250 nan 0.000 0.494 1482 L N 0.872 121.967 121.223 -0.212 0.000 2.323 1482 L HA 0.419 4.761 4.340 0.002 0.000 0.265 1482 L C -2.446 174.456 176.870 0.053 0.000 1.012 1482 L CA -2.511 52.274 54.840 -0.092 0.000 0.820 1482 L CB 1.266 43.325 42.059 0.001 0.000 1.334 1482 L HN -0.229 nan 8.230 nan 0.000 0.427 1483 P HA 0.203 nan 4.420 nan 0.000 0.274 1483 P C -0.325 177.124 177.300 0.248 0.000 1.256 1483 P CA -0.311 62.839 63.100 0.083 0.000 0.795 1483 P CB 0.560 32.191 31.700 -0.115 0.000 1.038 1484 G N -0.311 108.598 108.800 0.181 0.000 2.504 1484 G HA2 0.469 4.430 3.960 0.002 0.000 0.288 1484 G HA3 0.469 4.430 3.960 0.002 0.000 0.288 1484 G C -1.586 173.404 174.900 0.150 0.000 1.182 1484 G CA -0.159 45.039 45.100 0.164 0.000 0.894 1484 G HN 0.385 nan 8.290 nan 0.000 0.521 1485 F N 1.472 121.294 119.950 -0.214 0.000 2.532 1485 F HA 0.615 5.143 4.527 0.002 0.000 0.321 1485 F C -2.004 173.666 175.800 -0.217 0.000 1.089 1485 F CA -2.724 55.020 58.000 -0.427 0.000 0.926 1485 F CB 2.781 41.205 39.000 -0.960 0.000 1.168 1485 F HN 0.219 nan 8.300 nan 0.000 0.459 1486 P HA 0.245 nan 4.420 nan 0.000 0.274 1486 P C -2.104 175.066 177.300 -0.217 0.000 1.504 1486 P CA -0.311 62.540 63.100 -0.415 0.000 1.011 1486 P CB -0.108 31.328 31.700 -0.440 0.000 1.366 1487 N N 3.247 121.938 118.700 -0.015 0.000 2.519 1487 N HA 0.379 5.121 4.740 0.002 0.000 0.286 1487 N C -0.363 175.154 175.510 0.011 0.000 1.079 1487 N CA -1.117 51.984 53.050 0.085 0.000 0.878 1487 N CB 1.880 40.537 38.487 0.284 0.000 1.375 1487 N HN 0.158 nan 8.380 nan 0.000 0.514 1488 R N 2.735 123.205 120.500 -0.050 0.000 2.445 1488 R HA 0.381 4.723 4.340 0.002 0.000 0.308 1488 R C 0.622 176.893 176.300 -0.048 0.000 0.961 1488 R CA -0.719 55.354 56.100 -0.045 0.000 0.862 1488 R CB 0.928 31.190 30.300 -0.064 0.000 1.144 1488 R HN 0.690 nan 8.270 nan 0.000 0.447 1489 M N 2.732 122.319 119.600 -0.021 0.000 3.138 1489 M HA -0.089 4.393 4.480 0.002 0.000 0.280 1489 M C 1.107 177.385 176.300 -0.037 0.000 1.053 1489 M CA 2.498 57.788 55.300 -0.016 0.000 1.065 1489 M CB -0.898 31.700 32.600 -0.003 0.000 1.207 1489 M HN 0.501 nan 8.290 nan 0.000 0.551 1490 V N -0.387 119.507 119.914 -0.033 0.000 2.638 1490 V HA 0.706 4.827 4.120 0.002 0.000 0.306 1490 V C 1.324 177.395 176.094 -0.038 0.000 1.052 1490 V CA -0.401 61.873 62.300 -0.042 0.000 0.885 1490 V CB 1.040 32.845 31.823 -0.029 0.000 0.999 1490 V HN 0.645 nan 8.190 nan 0.000 0.424 1491 L N 3.497 124.691 121.223 -0.048 0.000 2.011 1491 L HA 0.165 4.506 4.340 0.002 0.000 0.225 1491 L C 1.901 178.755 176.870 -0.028 0.000 1.084 1491 L CA 3.805 58.620 54.840 -0.041 0.000 0.791 1491 L CB -1.128 40.903 42.059 -0.047 0.000 0.898 1491 L HN 1.627 nan 8.230 nan 0.000 0.440 1492 G N -4.325 104.460 108.800 -0.025 0.000 2.579 1492 G HA2 0.436 4.397 3.960 0.002 0.000 0.160 1492 G HA3 0.436 4.397 3.960 0.002 0.000 0.160 1492 G C 1.529 176.420 174.900 -0.015 0.000 1.386 1492 G CA 1.437 46.527 45.100 -0.017 0.000 0.713 1492 G HN 0.894 nan 8.290 nan 0.000 0.688 1493 R N 0.119 120.611 120.500 -0.014 0.000 2.342 1493 R HA 0.674 5.016 4.340 0.002 0.000 0.204 1493 R C 1.486 177.779 176.300 -0.012 0.000 0.882 1493 R CA 1.627 57.720 56.100 -0.010 0.000 1.041 1493 R CB -1.391 28.906 30.300 -0.005 0.000 1.188 1493 R HN 1.083 nan 8.270 nan 0.000 0.598 1494 T N 0.156 114.699 114.554 -0.018 0.000 2.923 1494 T HA 0.398 4.749 4.350 0.002 0.000 0.320 1494 T C 0.501 175.185 174.700 -0.027 0.000 1.074 1494 T CA 1.403 63.490 62.100 -0.022 0.000 1.131 1494 T CB -0.732 68.117 68.868 -0.032 0.000 1.058 1494 T HN 2.157 nan 8.240 nan 0.000 0.535 1495 H N -0.753 118.306 119.070 -0.020 0.000 4.894 1495 H HA 0.598 5.155 4.556 0.002 0.000 0.697 1495 H C 1.005 176.341 175.328 0.014 0.000 1.953 1495 H CA -0.083 55.964 56.048 -0.001 0.000 1.574 1495 H CB -1.178 28.581 29.762 -0.006 0.000 3.678 1495 H HN 1.928 nan 8.280 nan 0.000 0.498 1496 I N 2.433 123.033 120.570 0.049 0.000 2.352 1496 I HA -0.226 3.945 4.170 0.002 0.000 0.214 1496 I C 2.449 178.638 176.117 0.119 0.000 0.961 1496 I CA 3.437 64.803 61.300 0.110 0.000 1.290 1496 I CB -1.385 36.700 38.000 0.143 0.000 0.997 1496 I HN 1.003 nan 8.210 nan 0.000 0.375 1497 K N -0.229 120.259 120.400 0.146 0.000 2.127 1497 K HA -0.357 3.965 4.320 0.002 0.000 0.208 1497 K C 2.074 178.646 176.600 -0.047 0.000 1.047 1497 K CA 2.541 58.879 56.287 0.085 0.000 0.927 1497 K CB -0.522 32.067 32.500 0.147 0.000 0.716 1497 K HN 0.852 nan 8.250 nan 0.000 0.450 1498 D N -0.020 120.364 120.400 -0.025 0.000 2.117 1498 D HA -0.140 4.501 4.640 0.002 0.000 0.197 1498 D C 1.748 177.981 176.300 -0.112 0.000 0.987 1498 D CA 1.199 55.169 54.000 -0.049 0.000 0.829 1498 D CB 0.005 40.789 40.800 -0.027 0.000 0.961 1498 D HN 0.081 nan 8.370 nan 0.000 0.460 1499 V N 0.616 120.446 119.914 -0.140 0.000 2.379 1499 V HA -0.089 4.033 4.120 0.002 0.000 0.245 1499 V C 2.667 178.575 176.094 -0.309 0.000 1.044 1499 V CA 1.474 63.653 62.300 -0.201 0.000 1.036 1499 V CB -0.851 30.865 31.823 -0.179 0.000 0.664 1499 V HN 0.363 nan 8.190 nan 0.000 0.453 1500 A N 0.287 122.834 122.820 -0.456 0.000 1.903 1500 A HA -0.278 4.043 4.320 0.002 0.000 0.219 1500 A C 2.349 179.543 177.584 -0.649 0.000 1.191 1500 A CA 2.563 54.095 52.037 -0.841 0.000 0.638 1500 A CB -0.869 17.056 19.000 -1.792 0.000 0.823 1500 A HN 0.630 nan 8.150 nan 0.000 0.451 1501 A N -0.122 122.493 122.820 -0.342 0.000 2.066 1501 A HA -0.068 4.253 4.320 0.002 0.000 0.218 1501 A C 2.054 179.592 177.584 -0.077 0.000 1.157 1501 A CA 1.745 53.741 52.037 -0.067 0.000 0.670 1501 A CB -0.370 18.657 19.000 0.044 0.000 0.804 1501 A HN 0.751 nan 8.150 nan 0.000 0.453 1502 K N -0.579 119.733 120.400 -0.146 0.000 2.211 1502 K HA 0.042 4.363 4.320 0.002 0.000 0.201 1502 K C 1.829 178.310 176.600 -0.197 0.000 1.052 1502 K CA 0.527 56.729 56.287 -0.141 0.000 0.973 1502 K CB -0.205 32.207 32.500 -0.148 0.000 0.766 1502 K HN 0.300 nan 8.250 nan 0.000 0.466 1503 R N 1.272 121.605 120.500 -0.278 0.000 2.120 1503 R HA -0.054 4.288 4.340 0.002 0.000 0.234 1503 R C 2.380 178.460 176.300 -0.367 0.000 1.123 1503 R CA 1.419 57.284 56.100 -0.392 0.000 0.975 1503 R CB -0.172 29.820 30.300 -0.514 0.000 0.866 1503 R HN 0.238 nan 8.270 nan 0.000 0.446 1504 K N 1.156 121.468 120.400 -0.147 0.000 2.063 1504 K HA -0.172 4.150 4.320 0.002 0.000 0.208 1504 K C 1.878 178.456 176.600 -0.036 0.000 1.048 1504 K CA 1.502 57.815 56.287 0.045 0.000 0.928 1504 K CB -0.043 32.628 32.500 0.284 0.000 0.713 1504 K HN 0.116 nan 8.250 nan 0.000 0.442 1505 I N 0.927 121.461 120.570 -0.059 0.000 2.233 1505 I HA -0.217 3.954 4.170 0.002 0.000 0.243 1505 I C 2.266 178.329 176.117 -0.090 0.000 1.093 1505 I CA 1.245 62.513 61.300 -0.053 0.000 1.380 1505 I CB -0.188 37.785 38.000 -0.045 0.000 1.067 1505 I HN 0.208 nan 8.210 nan 0.000 0.413 1506 E N 0.793 120.902 120.200 -0.153 0.000 2.051 1506 E HA -0.193 4.158 4.350 0.002 0.000 0.192 1506 E C 2.345 178.819 176.600 -0.209 0.000 0.991 1506 E CA 1.224 57.514 56.400 -0.184 0.000 0.799 1506 E CB -0.157 29.392 29.700 -0.251 0.000 0.748 1506 E HN 0.452 nan 8.360 nan 0.000 0.449 1507 L N 1.260 122.282 121.223 -0.334 0.000 2.083 1507 L HA -0.187 4.154 4.340 0.002 0.000 0.209 1507 L C 2.534 179.348 176.870 -0.093 0.000 1.083 1507 L CA 0.914 55.504 54.840 -0.416 0.000 0.752 1507 L CB -0.640 40.860 42.059 -0.932 0.000 0.899 1507 L HN 0.246 nan 8.230 nan 0.000 0.433 1508 N N -0.047 118.625 118.700 -0.048 0.000 2.142 1508 N HA -0.163 4.579 4.740 0.002 0.000 0.186 1508 N C 1.840 177.387 175.510 0.062 0.000 1.023 1508 N CA 1.640 54.726 53.050 0.061 0.000 0.852 1508 N CB 0.177 38.702 38.487 0.064 0.000 0.998 1508 N HN 0.229 nan 8.380 nan 0.000 0.424 1509 S N -0.079 115.635 115.700 0.022 0.000 2.402 1509 S HA -0.126 4.346 4.470 0.002 0.000 0.229 1509 S C 1.595 176.210 174.600 0.025 0.000 1.021 1509 S CA 0.566 58.775 58.200 0.015 0.000 0.974 1509 S CB -0.562 62.634 63.200 -0.006 0.000 0.800 1509 S HN 0.453 nan 8.310 nan 0.000 0.484 1510 Y N 2.881 123.146 120.300 -0.059 0.000 2.053 1510 Y HA -0.220 4.332 4.550 0.002 0.000 0.277 1510 Y C 1.950 177.887 175.900 0.062 0.000 1.159 1510 Y CA 1.462 59.550 58.100 -0.020 0.000 1.125 1510 Y CB -0.661 37.753 38.460 -0.076 0.000 0.969 1510 Y HN 0.128 nan 8.280 nan 0.000 0.492 1511 L N -0.286 121.018 121.223 0.135 0.000 2.013 1511 L HA -0.328 4.013 4.340 0.002 0.000 0.212 1511 L C 2.522 179.411 176.870 0.031 0.000 1.073 1511 L CA 1.681 56.609 54.840 0.147 0.000 0.753 1511 L CB -0.902 41.354 42.059 0.328 0.000 0.890 1511 L HN 0.324 nan 8.230 nan 0.000 0.432 1512 Q N -0.363 119.446 119.800 0.016 0.000 2.084 1512 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 1512 Q C 2.423 178.388 176.000 -0.059 0.000 0.978 1512 Q CA 1.577 57.374 55.803 -0.011 0.000 0.844 1512 Q CB -0.612 28.124 28.738 -0.003 0.000 0.898 1512 Q HN 0.408 nan 8.270 nan 0.000 0.426 1513 S N 1.140 116.776 115.700 -0.106 0.000 2.356 1513 S HA -0.107 4.365 4.470 0.002 0.000 0.223 1513 S C 1.861 176.348 174.600 -0.188 0.000 1.032 1513 S CA 0.885 59.001 58.200 -0.139 0.000 1.005 1513 S CB -0.339 62.765 63.200 -0.159 0.000 0.867 1513 S HN 0.262 nan 8.310 nan 0.000 0.449 1514 L N 1.522 122.563 121.223 -0.304 0.000 2.127 1514 L HA 0.004 4.346 4.340 0.002 0.000 0.211 1514 L C 1.793 178.581 176.870 -0.137 0.000 1.089 1514 L CA 1.783 56.457 54.840 -0.277 0.000 0.757 1514 L CB -0.515 41.331 42.059 -0.355 0.000 0.899 1514 L HN 0.262 nan 8.230 nan 0.000 0.434 1515 M N -1.660 117.896 119.600 -0.073 0.000 2.509 1515 M HA 0.093 4.575 4.480 0.002 0.000 0.250 1515 M C 0.999 177.269 176.300 -0.050 0.000 1.132 1515 M CA 0.648 55.926 55.300 -0.037 0.000 1.080 1515 M CB -1.044 31.547 32.600 -0.016 0.000 1.408 1515 M HN 0.366 nan 8.290 nan 0.000 0.484 1516 N N 0.789 119.454 118.700 -0.058 0.000 2.251 1516 N HA 0.331 5.073 4.740 0.002 0.000 0.217 1516 N C 0.477 175.951 175.510 -0.059 0.000 1.124 1516 N CA -0.294 52.727 53.050 -0.049 0.000 0.843 1516 N CB 0.513 38.978 38.487 -0.036 0.000 1.024 1516 N HN 0.182 nan 8.380 nan 0.000 0.501 1517 A N 0.853 123.619 122.820 -0.090 0.000 2.364 1517 A HA 0.291 4.613 4.320 0.002 0.000 0.258 1517 A C 0.849 178.365 177.584 -0.114 0.000 1.131 1517 A CA -0.451 51.511 52.037 -0.125 0.000 0.800 1517 A CB 0.037 18.922 19.000 -0.191 0.000 1.086 1517 A HN 0.338 nan 8.150 nan 0.000 0.508 1518 S N -0.832 114.781 115.700 -0.145 0.000 2.580 1518 S HA 0.121 4.592 4.470 0.002 0.000 0.261 1518 S C 1.123 175.657 174.600 -0.111 0.000 1.366 1518 S CA 0.240 58.375 58.200 -0.110 0.000 0.996 1518 S CB 0.056 63.184 63.200 -0.119 0.000 0.902 1518 S HN 0.682 nan 8.310 nan 0.000 0.566 1519 T N 1.470 115.986 114.554 -0.063 0.000 2.857 1519 T HA -0.089 4.262 4.350 0.002 0.000 0.266 1519 T C 1.338 176.015 174.700 -0.039 0.000 1.048 1519 T CA 1.438 63.514 62.100 -0.040 0.000 1.139 1519 T CB -0.635 68.225 68.868 -0.013 0.000 0.874 1519 T HN 0.819 nan 8.240 nan 0.000 0.455 1520 D N 1.082 121.458 120.400 -0.040 0.000 2.378 1520 D HA -0.031 4.610 4.640 0.002 0.000 0.222 1520 D C 1.632 177.894 176.300 -0.063 0.000 0.980 1520 D CA 0.483 54.490 54.000 0.011 0.000 0.907 1520 D CB -0.020 40.834 40.800 0.091 0.000 0.899 1520 D HN 0.316 nan 8.370 nan 0.000 0.527 1521 V N 1.310 121.072 119.914 -0.253 0.000 2.599 1521 V HA 0.025 4.146 4.120 0.002 0.000 0.237 1521 V C 2.777 178.783 176.094 -0.146 0.000 1.081 1521 V CA 0.983 63.045 62.300 -0.395 0.000 1.107 1521 V CB -0.411 31.055 31.823 -0.595 0.000 0.808 1521 V HN 0.218 nan 8.190 nan 0.000 0.486 1522 A N 0.037 122.788 122.820 -0.116 0.000 1.958 1522 A HA -0.255 4.066 4.320 0.002 0.000 0.221 1522 A C 1.774 179.364 177.584 0.011 0.000 1.178 1522 A CA 2.174 54.185 52.037 -0.043 0.000 0.642 1522 A CB -0.357 18.613 19.000 -0.049 0.000 0.816 1522 A HN 0.675 nan 8.150 nan 0.000 0.453 1523 E N -1.156 119.049 120.200 0.009 0.000 2.651 1523 E HA 0.185 4.536 4.350 0.002 0.000 0.208 1523 E C -0.024 176.609 176.600 0.056 0.000 0.997 1523 E CA -0.209 56.212 56.400 0.034 0.000 1.020 1523 E CB 0.148 29.861 29.700 0.022 0.000 1.052 1523 E HN 0.762 nan 8.360 nan 0.000 0.465 1524 C N -1.250 118.093 119.300 0.072 0.000 2.335 1524 C HA 0.338 4.799 4.460 0.002 0.000 0.363 1524 C C 1.722 176.760 174.990 0.080 0.000 1.198 1524 C CA -0.606 58.473 59.018 0.102 0.000 2.279 1524 C CB 1.481 29.341 27.740 0.200 0.000 2.334 1524 C HN 0.351 nan 8.230 nan 0.000 0.559 1525 D N 0.021 120.460 120.400 0.066 0.000 2.263 1525 D HA -0.128 4.514 4.640 0.002 0.000 0.208 1525 D C 1.575 177.902 176.300 0.046 0.000 0.971 1525 D CA 1.330 55.363 54.000 0.055 0.000 0.867 1525 D CB -0.134 40.689 40.800 0.039 0.000 0.929 1525 D HN 0.708 nan 8.370 nan 0.000 0.492 1526 L N -0.672 120.578 121.223 0.044 0.000 2.209 1526 L HA -0.006 4.336 4.340 0.002 0.000 0.207 1526 L C 2.255 179.137 176.870 0.020 0.000 1.094 1526 L CA 0.206 55.060 54.840 0.022 0.000 0.790 1526 L CB 0.116 42.178 42.059 0.006 0.000 0.932 1526 L HN 0.051 nan 8.230 nan 0.000 0.447 1527 V N -1.359 118.574 119.914 0.032 0.000 2.446 1527 V HA -0.227 3.894 4.120 0.002 0.000 0.244 1527 V C 2.494 178.657 176.094 0.114 0.000 1.039 1527 V CA 1.333 63.650 62.300 0.029 0.000 1.045 1527 V CB -0.153 31.713 31.823 0.072 0.000 0.681 1527 V HN 0.519 nan 8.190 nan 0.000 0.459 1528 C N 0.220 119.576 119.300 0.093 0.000 2.403 1528 C HA -0.188 4.273 4.460 0.002 0.000 0.277 1528 C C 2.865 177.723 174.990 -0.221 0.000 1.248 1528 C CA 1.629 60.616 59.018 -0.052 0.000 1.762 1528 C CB -1.489 26.215 27.740 -0.059 0.000 2.014 1528 C HN 0.646 nan 8.230 nan 0.000 0.486 1529 T N 1.189 115.724 114.554 -0.031 0.000 2.545 1529 T HA -0.205 4.146 4.350 0.002 0.000 0.261 1529 T C 1.470 176.210 174.700 0.067 0.000 1.097 1529 T CA 1.623 63.752 62.100 0.048 0.000 1.189 1529 T CB -0.756 68.147 68.868 0.059 0.000 0.863 1529 T HN 0.403 nan 8.240 nan 0.000 0.405 1530 F N 1.501 121.387 119.950 -0.107 0.000 2.065 1530 F HA -0.296 4.232 4.527 0.001 0.000 0.286 1530 F C 1.543 177.190 175.800 -0.254 0.000 1.072 1530 F CA 1.595 59.454 58.000 -0.235 0.000 1.288 1530 F CB -0.794 37.877 39.000 -0.548 0.000 0.963 1530 F HN 0.227 nan 8.300 nan 0.000 0.496 1531 F N -1.541 118.343 119.950 -0.109 0.000 2.732 1531 F HA 0.121 4.649 4.527 0.001 0.000 0.303 1531 F C 0.653 176.332 175.800 -0.201 0.000 1.110 1531 F CA -0.140 57.719 58.000 -0.235 0.000 1.355 1531 F CB -0.401 38.510 39.000 -0.148 0.000 1.081 1531 F HN -0.075 nan 8.300 nan 0.000 0.565 1532 H N -0.465 118.677 119.070 0.120 0.000 2.463 1532 H HA 0.549 5.106 4.556 0.001 0.000 0.332 1532 H C 0.438 175.808 175.328 0.069 0.000 1.127 1532 H CA -0.400 55.702 56.048 0.090 0.000 1.238 1532 H CB 1.504 31.329 29.762 0.104 0.000 1.478 1532 H HN 0.136 nan 8.280 nan 0.000 0.499 1533 G N 1.567 110.470 108.800 0.171 0.000 2.897 1533 G HA2 -0.276 3.686 3.960 0.002 0.000 0.436 1533 G HA3 -0.276 3.686 3.960 0.002 0.000 0.436 1533 G C 0.953 175.841 174.900 -0.020 0.000 1.079 1533 G CA 0.100 45.277 45.100 0.128 0.000 1.090 1533 G HN 0.789 nan 8.290 nan 0.000 0.480 1534 S N 0.980 116.710 115.700 0.051 0.000 2.408 1534 S HA -0.316 4.156 4.470 0.002 0.000 0.241 1534 S C 1.438 175.993 174.600 -0.075 0.000 1.080 1534 S CA 2.152 60.393 58.200 0.068 0.000 1.109 1534 S CB -0.284 63.038 63.200 0.203 0.000 0.966 1534 S HN 0.912 nan 8.310 nan 0.000 0.449 1535 H N 0.213 119.298 119.070 0.025 0.000 2.893 1535 H HA 0.314 4.872 4.556 0.002 0.000 0.270 1535 H C -0.070 175.260 175.328 0.003 0.000 1.095 1535 H CA 0.308 56.357 56.048 0.002 0.000 1.186 1535 H CB 0.262 30.026 29.762 0.005 0.000 1.562 1535 H HN 0.494 nan 8.280 nan 0.000 0.536 1536 H N 0.000 119.145 119.070 0.125 0.000 2.539 1536 H HA 0.000 4.557 4.556 0.002 0.000 0.296 1536 H CA 0.000 56.100 56.048 0.087 0.000 1.023 1536 H CB 0.000 29.797 29.762 0.058 0.000 1.292 1536 H HN 0.000 nan 8.280 nan 0.000 0.496