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 2red_1_A DATA FIRST_RESID 1420 DATA SEQUENCE MDGRIKEVSV FTYHKKYNPD KHYIYVVRIL REGQIEPSFV FRTFDEFQEL DATA SEQUENCE HNKLSIIFPL WKLPGFPNRM XXXRTHIKDV AAKRKIELNS YLQSLMNAST DATA SEQUENCE DVAECDLVCT FFHGSHH 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 1420 M HA 0.000 nan 4.480 nan 0.000 0.227 1420 M C 0.000 176.281 176.300 -0.031 0.000 1.140 1420 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1420 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 1421 D N -0.073 120.304 120.400 -0.038 0.000 2.489 1421 D HA 0.620 5.262 4.640 0.002 0.000 0.232 1421 D C 1.195 177.477 176.300 -0.029 0.000 1.230 1421 D CA -0.200 53.780 54.000 -0.033 0.000 1.101 1421 D CB -0.267 40.509 40.800 -0.040 0.000 1.198 1421 D HN 0.224 nan 8.370 nan 0.000 0.611 1422 G N 0.170 108.956 108.800 -0.025 0.000 2.203 1422 G HA2 -0.264 3.697 3.960 0.002 0.000 0.178 1422 G HA3 -0.264 3.697 3.960 0.002 0.000 0.178 1422 G C 1.121 176.010 174.900 -0.018 0.000 1.480 1422 G CA 0.757 45.848 45.100 -0.015 0.000 0.966 1422 G HN 0.286 nan 8.290 nan 0.000 0.424 1423 R N -1.389 119.101 120.500 -0.016 0.000 2.128 1423 R HA 0.115 4.456 4.340 0.002 0.000 0.211 1423 R C 0.526 176.794 176.300 -0.054 0.000 1.067 1423 R CA -0.332 55.755 56.100 -0.021 0.000 1.010 1423 R CB -0.210 30.092 30.300 0.002 0.000 0.922 1423 R HN 0.274 nan 8.270 nan 0.000 0.457 1424 I N 2.336 122.858 120.570 -0.081 0.000 2.587 1424 I HA -0.072 4.099 4.170 0.002 0.000 0.284 1424 I C 1.259 177.301 176.117 -0.125 0.000 1.134 1424 I CA 0.674 61.883 61.300 -0.151 0.000 1.410 1424 I CB 1.180 39.028 38.000 -0.253 0.000 1.392 1424 I HN 0.066 nan 8.210 nan 0.000 0.545 1425 K N 4.932 125.258 120.400 -0.125 0.000 2.313 1425 K HA 0.214 4.535 4.320 0.002 0.000 0.197 1425 K C -0.177 176.361 176.600 -0.104 0.000 1.061 1425 K CA 0.557 56.786 56.287 -0.096 0.000 0.980 1425 K CB 0.611 33.068 32.500 -0.073 0.000 0.888 1425 K HN 0.680 nan 8.250 nan 0.000 0.502 1426 E N 0.307 120.425 120.200 -0.136 0.000 2.331 1426 E HA 0.340 4.691 4.350 0.002 0.000 0.275 1426 E C -1.912 174.578 176.600 -0.184 0.000 0.895 1426 E CA -0.839 55.488 56.400 -0.122 0.000 0.753 1426 E CB 2.957 32.604 29.700 -0.087 0.000 1.216 1426 E HN -0.096 nan 8.360 nan 0.000 0.434 1427 V N 1.220 121.045 119.914 -0.148 0.000 3.007 1427 V HA 0.830 4.951 4.120 0.002 0.000 0.311 1427 V C -1.624 174.468 176.094 -0.002 0.000 1.120 1427 V CA -0.226 61.985 62.300 -0.148 0.000 0.980 1427 V CB 2.146 33.821 31.823 -0.246 0.000 1.033 1427 V HN 0.922 nan 8.190 nan 0.000 0.429 1428 S N 3.221 118.964 115.700 0.071 0.000 2.567 1428 S HA 0.610 5.082 4.470 0.002 0.000 0.270 1428 S C -1.298 173.451 174.600 0.248 0.000 1.152 1428 S CA -0.734 57.560 58.200 0.156 0.000 0.835 1428 S CB 1.357 64.646 63.200 0.149 0.000 1.115 1428 S HN 0.951 nan 8.310 nan 0.000 0.459 1429 V N 3.114 123.191 119.914 0.271 0.000 2.405 1429 V HA 0.287 4.408 4.120 0.002 0.000 0.264 1429 V C 0.667 176.967 176.094 0.343 0.000 1.048 1429 V CA -0.180 62.322 62.300 0.337 0.000 0.966 1429 V CB -0.073 31.921 31.823 0.284 0.000 1.015 1429 V HN 0.885 nan 8.190 nan 0.000 0.477 1430 F N 4.292 124.376 119.950 0.224 0.000 2.219 1430 F HA 0.193 4.721 4.527 0.003 0.000 0.294 1430 F C 1.130 177.033 175.800 0.172 0.000 1.086 1430 F CA 1.710 59.829 58.000 0.199 0.000 1.330 1430 F CB 0.509 39.673 39.000 0.273 0.000 1.047 1430 F HN 0.583 nan 8.300 nan 0.000 0.495 1431 T N -2.245 112.445 114.554 0.228 0.000 2.661 1431 T HA 0.416 4.767 4.350 0.002 0.000 0.305 1431 T C -2.202 172.652 174.700 0.256 0.000 1.535 1431 T CA 0.015 62.156 62.100 0.068 0.000 1.000 1431 T CB 0.471 69.251 68.868 -0.146 0.000 1.811 1431 T HN 0.205 nan 8.240 nan 0.000 0.471 1432 Y N 0.102 120.460 120.300 0.095 0.000 2.656 1432 Y HA 0.853 5.404 4.550 0.002 0.000 0.334 1432 Y C -0.883 175.076 175.900 0.099 0.000 1.179 1432 Y CA -1.124 56.956 58.100 -0.035 0.000 1.050 1432 Y CB 0.936 39.182 38.460 -0.357 0.000 1.308 1432 Y HN 0.974 nan 8.280 nan 0.000 0.456 1433 H N -0.063 119.129 119.070 0.204 0.000 3.017 1433 H HA 0.798 5.355 4.556 0.002 0.000 0.346 1433 H C -1.306 173.974 175.328 -0.080 0.000 1.286 1433 H CA -1.098 55.021 56.048 0.119 0.000 1.120 1433 H CB 2.389 32.164 29.762 0.022 0.000 1.860 1433 H HN 0.875 nan 8.280 nan 0.000 0.542 1434 K N -1.041 119.229 120.400 -0.216 0.000 9.576 1434 K HA 0.084 4.405 4.320 0.002 0.000 1.087 1434 K C -0.991 174.997 176.600 -1.021 0.000 0.895 1434 K CA 0.244 56.235 56.287 -0.493 0.000 0.837 1434 K CB -1.216 31.011 32.500 -0.456 0.000 1.596 1434 K HN 1.458 nan 8.250 nan 0.000 0.712 1435 K N -0.099 119.873 120.400 -0.713 0.000 5.891 1435 K HA -0.181 4.140 4.320 0.002 0.000 0.634 1435 K C -1.456 174.788 176.600 -0.595 0.000 1.783 1435 K CA 2.053 57.994 56.287 -0.577 0.000 1.472 1435 K CB -2.090 30.042 32.500 -0.614 0.000 1.821 1435 K HN 0.436 nan 8.250 nan 0.000 0.303 1436 Y N 1.951 122.203 120.300 -0.079 0.000 2.361 1436 Y HA 0.661 5.212 4.550 0.002 0.000 0.337 1436 Y C 0.851 176.754 175.900 0.004 0.000 0.965 1436 Y CA -0.698 57.397 58.100 -0.009 0.000 1.091 1436 Y CB 1.875 40.333 38.460 -0.003 0.000 1.182 1436 Y HN 1.021 nan 8.280 nan 0.000 0.450 1437 N N 0.892 119.704 118.700 0.185 0.000 6.923 1437 N HA -0.158 4.584 4.740 0.002 0.000 0.423 1437 N C -2.546 173.007 175.510 0.072 0.000 0.948 1437 N CA 0.037 53.150 53.050 0.106 0.000 1.361 1437 N CB -1.172 37.366 38.487 0.084 0.000 0.818 1437 N HN 0.350 nan 8.380 nan 0.000 0.288 1438 P HA -0.044 nan 4.420 nan 0.000 0.204 1438 P C 0.874 178.202 177.300 0.046 0.000 1.215 1438 P CA 1.766 64.897 63.100 0.052 0.000 0.908 1438 P CB -0.241 31.487 31.700 0.047 0.000 0.738 1439 D N 0.092 120.520 120.400 0.046 0.000 4.742 1439 D HA -0.259 4.382 4.640 0.002 0.000 0.284 1439 D C 0.775 177.117 176.300 0.070 0.000 1.470 1439 D CA 1.868 55.899 54.000 0.052 0.000 0.932 1439 D CB -1.336 39.491 40.800 0.046 0.000 0.901 1439 D HN 0.123 nan 8.370 nan 0.000 0.689 1440 K N 1.121 121.556 120.400 0.058 0.000 2.284 1440 K HA 0.148 4.469 4.320 0.002 0.000 0.243 1440 K C 0.912 177.580 176.600 0.113 0.000 1.075 1440 K CA 0.084 56.430 56.287 0.099 0.000 0.868 1440 K CB 0.008 32.512 32.500 0.006 0.000 1.157 1440 K HN 0.711 nan 8.250 nan 0.000 0.512 1441 H N -1.863 117.167 119.070 -0.068 0.000 2.946 1441 H HA 0.335 4.892 4.556 0.002 0.000 0.365 1441 H C -1.079 174.162 175.328 -0.146 0.000 1.197 1441 H CA -0.748 55.294 56.048 -0.010 0.000 1.131 1441 H CB 0.171 29.980 29.762 0.078 0.000 1.849 1441 H HN 0.343 nan 8.280 nan 0.000 0.555 1442 Y N 0.284 120.525 120.300 -0.097 0.000 2.352 1442 Y HA 0.437 4.989 4.550 0.002 0.000 0.326 1442 Y C 0.462 176.237 175.900 -0.208 0.000 1.166 1442 Y CA -0.519 57.423 58.100 -0.262 0.000 1.182 1442 Y CB 1.472 39.746 38.460 -0.310 0.000 1.216 1442 Y HN 0.482 nan 8.280 nan 0.000 0.474 1443 I N 2.811 123.221 120.570 -0.267 0.000 2.474 1443 I HA 0.316 4.488 4.170 0.002 0.000 0.294 1443 I C -1.441 174.536 176.117 -0.234 0.000 1.005 1443 I CA -0.814 60.417 61.300 -0.115 0.000 1.113 1443 I CB 1.054 39.027 38.000 -0.045 0.000 1.289 1443 I HN 0.505 nan 8.210 nan 0.000 0.436 1444 Y N 5.536 126.023 120.300 0.311 0.000 2.342 1444 Y HA 0.450 5.002 4.550 0.002 0.000 0.334 1444 Y C -0.045 176.037 175.900 0.302 0.000 1.067 1444 Y CA -0.730 57.580 58.100 0.350 0.000 1.128 1444 Y CB 1.504 40.188 38.460 0.373 0.000 1.200 1444 Y HN 0.104 nan 8.280 nan 0.000 0.464 1445 V N 4.728 124.861 119.914 0.366 0.000 2.383 1445 V HA 0.353 4.474 4.120 0.002 0.000 0.275 1445 V C -0.339 175.923 176.094 0.279 0.000 1.036 1445 V CA -0.825 61.566 62.300 0.152 0.000 0.889 1445 V CB 1.040 33.015 31.823 0.254 0.000 0.985 1445 V HN 0.515 nan 8.190 nan 0.000 0.459 1446 V N 5.867 125.857 119.914 0.127 0.000 2.398 1446 V HA 0.509 4.630 4.120 0.002 0.000 0.286 1446 V C 0.191 176.286 176.094 0.001 0.000 1.026 1446 V CA -0.730 61.686 62.300 0.193 0.000 0.868 1446 V CB 1.644 33.614 31.823 0.245 0.000 0.982 1446 V HN 0.892 nan 8.190 nan 0.000 0.443 1447 R N 5.164 125.644 120.500 -0.034 0.000 2.346 1447 R HA 0.641 4.982 4.340 0.002 0.000 0.311 1447 R C -1.476 174.595 176.300 -0.383 0.000 0.983 1447 R CA -0.581 55.249 56.100 -0.450 0.000 0.880 1447 R CB 1.029 31.168 30.300 -0.270 0.000 1.100 1447 R HN 0.566 nan 8.270 nan 0.000 0.453 1448 I N 5.742 125.993 120.570 -0.530 0.000 2.466 1448 I HA 0.295 4.466 4.170 0.002 0.000 0.289 1448 I C -0.973 174.927 176.117 -0.362 0.000 1.026 1448 I CA -1.012 60.042 61.300 -0.410 0.000 1.078 1448 I CB 1.399 39.165 38.000 -0.391 0.000 1.249 1448 I HN 0.551 nan 8.210 nan 0.000 0.429 1449 L N 7.486 128.546 121.223 -0.272 0.000 2.313 1449 L HA 0.541 4.882 4.340 0.002 0.000 0.283 1449 L C -0.164 176.608 176.870 -0.163 0.000 1.013 1449 L CA -0.154 54.566 54.840 -0.199 0.000 0.816 1449 L CB 0.970 42.942 42.059 -0.145 0.000 1.236 1449 L HN 0.514 nan 8.230 nan 0.000 0.419 1450 R N 3.221 123.644 120.500 -0.128 0.000 2.604 1450 R HA 0.317 4.658 4.340 0.002 0.000 0.287 1450 R C 0.646 176.909 176.300 -0.062 0.000 0.970 1450 R CA -0.598 55.448 56.100 -0.091 0.000 0.946 1450 R CB 1.394 31.654 30.300 -0.066 0.000 1.127 1450 R HN 0.671 nan 8.270 nan 0.000 0.473 1451 E N 1.046 121.217 120.200 -0.048 0.000 2.209 1451 E HA -0.174 4.177 4.350 0.002 0.000 0.196 1451 E C 1.623 178.208 176.600 -0.024 0.000 0.993 1451 E CA 1.381 57.761 56.400 -0.033 0.000 0.819 1451 E CB 0.041 29.725 29.700 -0.026 0.000 0.745 1451 E HN 0.872 nan 8.360 nan 0.000 0.477 1452 G N 0.154 108.942 108.800 -0.021 0.000 2.511 1452 G HA2 -0.145 3.817 3.960 0.002 0.000 0.217 1452 G HA3 -0.145 3.817 3.960 0.002 0.000 0.217 1452 G C 0.674 175.565 174.900 -0.014 0.000 1.133 1452 G CA -0.101 44.992 45.100 -0.013 0.000 0.792 1452 G HN 0.109 nan 8.290 nan 0.000 0.539 1453 Q N -0.688 119.099 119.800 -0.023 0.000 2.297 1453 Q HA 0.449 4.791 4.340 0.002 0.000 0.268 1453 Q C 0.826 176.811 176.000 -0.026 0.000 1.045 1453 Q CA -0.938 54.852 55.803 -0.023 0.000 0.861 1453 Q CB 1.490 30.212 28.738 -0.028 0.000 1.344 1453 Q HN -0.012 nan 8.270 nan 0.000 0.452 1454 I N 0.374 120.934 120.570 -0.017 0.000 2.494 1454 I HA 0.040 4.211 4.170 0.002 0.000 0.250 1454 I C 0.453 176.559 176.117 -0.018 0.000 1.112 1454 I CA 0.996 62.288 61.300 -0.014 0.000 1.438 1454 I CB -0.631 37.367 38.000 -0.003 0.000 1.111 1454 I HN 0.518 nan 8.210 nan 0.000 0.431 1455 E N 2.513 122.704 120.200 -0.015 0.000 2.277 1455 E HA 0.343 4.695 4.350 0.002 0.000 0.274 1455 E C -2.151 174.410 176.600 -0.065 0.000 1.022 1455 E CA -2.418 53.974 56.400 -0.013 0.000 0.853 1455 E CB 0.533 30.247 29.700 0.023 0.000 1.086 1455 E HN 0.080 nan 8.360 nan 0.000 0.397 1456 P HA 0.111 nan 4.420 nan 0.000 0.272 1456 P C -0.387 176.695 177.300 -0.362 0.000 1.230 1456 P CA -0.264 62.649 63.100 -0.311 0.000 0.788 1456 P CB 0.816 32.219 31.700 -0.496 0.000 0.949 1457 S N 0.129 115.544 115.700 -0.475 0.000 2.681 1457 S HA 0.694 5.165 4.470 0.002 0.000 0.299 1457 S C -0.644 173.484 174.600 -0.786 0.000 1.113 1457 S CA -0.230 57.745 58.200 -0.376 0.000 1.013 1457 S CB 0.306 63.399 63.200 -0.178 0.000 1.076 1457 S HN 0.285 nan 8.310 nan 0.000 0.534 1458 F N 0.946 120.797 119.950 -0.165 0.000 2.547 1458 F HA 0.593 5.122 4.527 0.003 0.000 0.316 1458 F C -0.003 175.586 175.800 -0.351 0.000 1.121 1458 F CA -0.876 56.943 58.000 -0.302 0.000 0.911 1458 F CB 1.646 40.422 39.000 -0.373 0.000 1.179 1458 F HN 0.381 nan 8.300 nan 0.000 0.443 1459 V N -0.606 119.108 119.914 -0.332 0.000 3.074 1459 V HA 0.721 4.842 4.120 0.002 0.000 0.314 1459 V C -1.422 174.284 176.094 -0.646 0.000 1.117 1459 V CA -1.212 60.862 62.300 -0.377 0.000 1.014 1459 V CB 2.366 34.040 31.823 -0.249 0.000 1.057 1459 V HN 0.511 nan 8.190 nan 0.000 0.438 1460 F N 1.937 121.747 119.950 -0.234 0.000 2.477 1460 F HA 0.873 5.401 4.527 0.002 0.000 0.335 1460 F C 0.321 176.058 175.800 -0.106 0.000 1.130 1460 F CA -0.577 57.347 58.000 -0.127 0.000 0.948 1460 F CB 2.046 40.892 39.000 -0.257 0.000 1.154 1460 F HN 0.358 nan 8.300 nan 0.000 0.439 1461 R N 1.085 121.711 120.500 0.210 0.000 2.564 1461 R HA 0.426 4.767 4.340 0.002 0.000 0.284 1461 R C -0.493 176.138 176.300 0.552 0.000 1.031 1461 R CA -0.739 55.486 56.100 0.208 0.000 0.904 1461 R CB 1.926 32.177 30.300 -0.082 0.000 1.199 1461 R HN 0.747 nan 8.270 nan 0.000 0.443 1462 T N -1.482 113.368 114.554 0.494 0.000 2.816 1462 T HA 0.170 4.522 4.350 0.002 0.000 0.282 1462 T C 1.281 176.420 174.700 0.730 0.000 0.993 1462 T CA -0.556 61.919 62.100 0.625 0.000 0.994 1462 T CB 0.576 69.729 68.868 0.476 0.000 1.025 1462 T HN 0.440 nan 8.240 nan 0.000 0.529 1463 F N 1.170 121.441 119.950 0.534 0.000 2.120 1463 F HA -0.122 4.406 4.527 0.003 0.000 0.300 1463 F C 1.801 177.809 175.800 0.347 0.000 1.095 1463 F CA 1.922 60.111 58.000 0.316 0.000 1.249 1463 F CB -0.567 38.533 39.000 0.166 0.000 0.995 1463 F HN 0.576 nan 8.300 nan 0.000 0.480 1464 D N 0.244 120.805 120.400 0.268 0.000 2.178 1464 D HA -0.157 4.484 4.640 0.002 0.000 0.201 1464 D C 2.151 178.483 176.300 0.052 0.000 0.980 1464 D CA 1.397 55.456 54.000 0.098 0.000 0.842 1464 D CB -0.345 40.547 40.800 0.154 0.000 0.948 1464 D HN 0.506 nan 8.370 nan 0.000 0.472 1465 E N -0.561 119.747 120.200 0.179 0.000 2.110 1465 E HA -0.135 4.216 4.350 0.002 0.000 0.193 1465 E C 1.922 178.604 176.600 0.136 0.000 0.988 1465 E CA 0.566 57.076 56.400 0.183 0.000 0.804 1465 E CB -0.129 29.711 29.700 0.233 0.000 0.745 1465 E HN 0.270 nan 8.360 nan 0.000 0.458 1466 F N 0.988 120.954 119.950 0.026 0.000 2.146 1466 F HA -0.199 4.330 4.527 0.003 0.000 0.298 1466 F C 2.694 178.183 175.800 -0.519 0.000 1.096 1466 F CA 1.412 59.309 58.000 -0.171 0.000 1.275 1466 F CB -0.265 38.698 39.000 -0.061 0.000 1.008 1466 F HN -0.004 nan 8.300 nan 0.000 0.480 1467 Q N 0.852 120.360 119.800 -0.487 0.000 2.119 1467 Q HA -0.226 4.116 4.340 0.002 0.000 0.201 1467 Q C 2.062 177.726 176.000 -0.559 0.000 0.972 1467 Q CA 1.976 57.188 55.803 -0.986 0.000 0.847 1467 Q CB -0.445 27.888 28.738 -0.674 0.000 0.903 1467 Q HN 0.546 nan 8.270 nan 0.000 0.433 1468 E N -0.592 119.432 120.200 -0.294 0.000 2.072 1468 E HA -0.202 4.150 4.350 0.002 0.000 0.191 1468 E C 1.888 178.372 176.600 -0.194 0.000 0.985 1468 E CA 1.141 57.433 56.400 -0.180 0.000 0.801 1468 E CB -0.227 29.430 29.700 -0.072 0.000 0.750 1468 E HN 0.432 nan 8.360 nan 0.000 0.452 1469 L N 1.421 122.507 121.223 -0.228 0.000 2.012 1469 L HA -0.229 4.113 4.340 0.002 0.000 0.210 1469 L C 2.487 179.221 176.870 -0.226 0.000 1.073 1469 L CA 2.283 56.968 54.840 -0.260 0.000 0.748 1469 L CB -0.920 40.809 42.059 -0.551 0.000 0.891 1469 L HN 0.309 nan 8.230 nan 0.000 0.431 1470 H N -0.511 118.310 119.070 -0.414 0.000 2.352 1470 H HA -0.164 4.394 4.556 0.003 0.000 0.299 1470 H C 1.836 177.013 175.328 -0.253 0.000 1.097 1470 H CA 1.882 57.725 56.048 -0.340 0.000 1.311 1470 H CB 0.192 29.487 29.762 -0.778 0.000 1.377 1470 H HN 0.441 nan 8.280 nan 0.000 0.504 1471 N N 0.942 119.458 118.700 -0.306 0.000 2.149 1471 N HA -0.120 4.621 4.740 0.002 0.000 0.188 1471 N C 1.948 177.338 175.510 -0.200 0.000 1.019 1471 N CA 1.007 53.916 53.050 -0.236 0.000 0.857 1471 N CB -0.204 38.181 38.487 -0.170 0.000 0.997 1471 N HN 0.472 nan 8.380 nan 0.000 0.426 1472 K N 0.596 120.893 120.400 -0.172 0.000 2.025 1472 K HA 0.023 4.344 4.320 0.002 0.000 0.207 1472 K C 2.132 178.658 176.600 -0.123 0.000 1.049 1472 K CA 0.668 56.878 56.287 -0.129 0.000 0.933 1472 K CB -0.244 32.197 32.500 -0.099 0.000 0.714 1472 K HN 0.108 nan 8.250 nan 0.000 0.438 1473 L N 1.079 122.233 121.223 -0.115 0.000 2.079 1473 L HA -0.216 4.125 4.340 0.002 0.000 0.210 1473 L C 2.321 179.168 176.870 -0.039 0.000 1.081 1473 L CA 1.128 55.967 54.840 -0.002 0.000 0.752 1473 L CB -0.467 41.601 42.059 0.015 0.000 0.896 1473 L HN 0.111 nan 8.230 nan 0.000 0.433 1474 S N -0.193 115.387 115.700 -0.200 0.000 2.419 1474 S HA -0.101 4.370 4.470 0.002 0.000 0.233 1474 S C 1.931 176.459 174.600 -0.120 0.000 1.016 1474 S CA 0.786 58.879 58.200 -0.177 0.000 0.974 1474 S CB -0.168 62.891 63.200 -0.236 0.000 0.786 1474 S HN 0.224 nan 8.310 nan 0.000 0.492 1475 I N 2.041 122.532 120.570 -0.132 0.000 2.179 1475 I HA -0.137 4.034 4.170 0.002 0.000 0.242 1475 I C 2.125 178.144 176.117 -0.164 0.000 1.088 1475 I CA 1.412 62.636 61.300 -0.127 0.000 1.357 1475 I CB -1.120 36.807 38.000 -0.121 0.000 1.051 1475 I HN 0.413 nan 8.210 nan 0.000 0.409 1476 I N -4.430 115.992 120.570 -0.247 0.000 3.854 1476 I HA 0.152 4.323 4.170 0.002 0.000 0.312 1476 I C 0.272 176.042 176.117 -0.578 0.000 1.273 1476 I CA 0.178 61.222 61.300 -0.427 0.000 1.298 1476 I CB -0.078 37.570 38.000 -0.585 0.000 1.071 1476 I HN -0.238 nan 8.210 nan 0.000 0.428 1477 F N 2.836 122.703 119.950 -0.139 0.000 2.522 1477 F HA 0.619 5.147 4.527 0.001 0.000 0.324 1477 F C -2.277 173.417 175.800 -0.178 0.000 1.077 1477 F CA -2.703 55.191 58.000 -0.177 0.000 0.944 1477 F CB 1.178 40.041 39.000 -0.228 0.000 1.175 1477 F HN -0.251 nan 8.300 nan 0.000 0.468 1478 P HA 0.095 nan 4.420 nan 0.000 0.269 1478 P C 0.608 177.849 177.300 -0.098 0.000 1.209 1478 P CA -0.065 63.019 63.100 -0.028 0.000 0.776 1478 P CB 1.017 32.741 31.700 0.041 0.000 0.876 1479 L N 1.148 122.380 121.223 0.015 0.000 2.265 1479 L HA -0.107 4.235 4.340 0.002 0.000 0.215 1479 L C 2.495 179.399 176.870 0.057 0.000 1.117 1479 L CA 1.020 55.883 54.840 0.039 0.000 0.782 1479 L CB -0.905 41.218 42.059 0.107 0.000 0.914 1479 L HN 0.605 nan 8.230 nan 0.000 0.441 1480 W N 0.964 122.297 121.300 0.055 0.000 2.392 1480 W HA -0.144 4.517 4.660 0.001 0.000 0.279 1480 W C 1.485 178.016 176.519 0.019 0.000 1.225 1480 W CA 0.485 57.852 57.345 0.038 0.000 1.233 1480 W CB -0.683 28.795 29.460 0.030 0.000 1.122 1480 W HN 0.110 nan 8.180 nan 0.000 0.561 1481 K N 0.774 120.691 120.400 -0.805 0.000 2.432 1481 K HA 0.103 4.424 4.320 0.002 0.000 0.196 1481 K C 0.836 177.195 176.600 -0.401 0.000 1.038 1481 K CA 0.455 56.258 56.287 -0.807 0.000 0.986 1481 K CB 0.006 31.907 32.500 -0.998 0.000 0.782 1481 K HN 0.174 nan 8.250 nan 0.000 0.485 1482 L N 1.226 122.328 121.223 -0.201 0.000 2.322 1482 L HA 0.391 4.732 4.340 0.002 0.000 0.269 1482 L C -2.342 174.553 176.870 0.041 0.000 1.012 1482 L CA -2.640 52.151 54.840 -0.082 0.000 0.815 1482 L CB 1.039 43.117 42.059 0.032 0.000 1.295 1482 L HN -0.193 nan 8.230 nan 0.000 0.438 1483 P HA 0.102 nan 4.420 nan 0.000 0.272 1483 P C -0.170 177.289 177.300 0.266 0.000 1.230 1483 P CA -0.311 62.852 63.100 0.105 0.000 0.788 1483 P CB 0.396 32.059 31.700 -0.062 0.000 0.949 1484 G N 1.048 109.955 108.800 0.179 0.000 2.380 1484 G HA2 0.230 4.191 3.960 0.002 0.000 0.242 1484 G HA3 0.230 4.191 3.960 0.002 0.000 0.242 1484 G C -1.035 173.939 174.900 0.124 0.000 1.298 1484 G CA -0.151 45.032 45.100 0.138 0.000 0.878 1484 G HN 0.390 nan 8.290 nan 0.000 0.542 1485 F N 4.480 124.268 119.950 -0.269 0.000 2.420 1485 F HA 0.511 5.040 4.527 0.002 0.000 0.342 1485 F C -1.488 174.143 175.800 -0.282 0.000 1.113 1485 F CA -2.799 54.886 58.000 -0.524 0.000 1.059 1485 F CB 2.116 40.425 39.000 -1.151 0.000 1.128 1485 F HN 0.296 nan 8.300 nan 0.000 0.475 1486 P HA -0.017 nan 4.420 nan 0.000 0.235 1486 P C -0.674 176.448 177.300 -0.296 0.000 1.765 1486 P CA 0.014 62.809 63.100 -0.508 0.000 1.034 1486 P CB -0.263 31.120 31.700 -0.529 0.000 1.984 1487 N N 2.156 120.846 118.700 -0.016 0.000 2.458 1487 N HA 0.066 4.808 4.740 0.002 0.000 0.258 1487 N C 0.447 176.066 175.510 0.182 0.000 1.219 1487 N CA 0.642 53.853 53.050 0.269 0.000 0.902 1487 N CB 0.697 39.316 38.487 0.220 0.000 1.076 1487 N HN 0.307 nan 8.380 nan 0.000 0.455 1488 R N 1.177 121.862 120.500 0.308 0.000 4.463 1488 R HA 0.274 4.615 4.340 0.002 0.000 0.244 1488 R C -1.302 175.095 176.300 0.161 0.000 0.918 1488 R CA -0.359 55.793 56.100 0.086 0.000 0.668 1488 R CB -0.011 30.195 30.300 -0.157 0.000 1.969 1488 R HN 0.566 nan 8.270 nan 0.000 0.368 1494 T N -1.897 112.654 114.554 -0.006 0.000 2.715 1494 T HA 0.495 4.846 4.350 0.002 0.000 0.320 1494 T C 1.209 175.896 174.700 -0.022 0.000 1.046 1494 T CA 0.591 62.678 62.100 -0.021 0.000 0.983 1494 T CB -0.109 68.736 68.868 -0.039 0.000 1.183 1494 T HN 1.638 nan 8.240 nan 0.000 0.522 1495 H N -0.458 118.590 119.070 -0.037 0.000 4.160 1495 H HA 0.565 5.123 4.556 0.002 0.000 0.191 1495 H C 1.760 177.067 175.328 -0.034 0.000 1.546 1495 H CA 0.640 56.667 56.048 -0.035 0.000 1.415 1495 H CB -2.510 27.223 29.762 -0.048 0.000 1.703 1495 H HN 2.068 nan 8.280 nan 0.000 0.771 1496 I N -0.703 119.859 120.570 -0.014 0.000 4.936 1496 I HA -0.315 3.857 4.170 0.002 0.000 0.038 1496 I C 1.204 177.314 176.117 -0.012 0.000 0.647 1496 I CA 1.896 63.198 61.300 0.003 0.000 0.260 1496 I CB -1.175 36.834 38.000 0.015 0.000 0.416 1496 I HN 0.605 nan 8.210 nan 0.000 0.151 1497 K N 1.114 121.510 120.400 -0.007 0.000 2.726 1497 K HA 0.324 4.645 4.320 0.002 0.000 0.209 1497 K C 0.625 177.142 176.600 -0.138 0.000 1.082 1497 K CA 0.395 56.639 56.287 -0.071 0.000 1.081 1497 K CB 0.463 32.992 32.500 0.049 0.000 0.830 1497 K HN 0.807 nan 8.250 nan 0.000 0.470 1498 D N 0.674 121.015 120.400 -0.098 0.000 2.317 1498 D HA -0.058 4.583 4.640 0.002 0.000 0.211 1498 D C 1.688 177.885 176.300 -0.172 0.000 0.966 1498 D CA 0.507 54.444 54.000 -0.105 0.000 0.876 1498 D CB 0.523 41.286 40.800 -0.063 0.000 0.927 1498 D HN -0.094 nan 8.370 nan 0.000 0.519 1499 V N 1.559 121.352 119.914 -0.202 0.000 2.295 1499 V HA -0.247 3.874 4.120 0.002 0.000 0.246 1499 V C 2.636 178.510 176.094 -0.368 0.000 1.049 1499 V CA 1.783 63.931 62.300 -0.255 0.000 1.024 1499 V CB -0.658 31.031 31.823 -0.223 0.000 0.648 1499 V HN 0.162 nan 8.190 nan 0.000 0.447 1500 A N 0.065 122.560 122.820 -0.541 0.000 1.892 1500 A HA -0.213 4.109 4.320 0.002 0.000 0.218 1500 A C 2.405 179.506 177.584 -0.806 0.000 1.188 1500 A CA 2.468 53.973 52.037 -0.887 0.000 0.631 1500 A CB -0.848 17.054 19.000 -1.830 0.000 0.822 1500 A HN 0.597 nan 8.150 nan 0.000 0.447 1501 A N -0.596 121.919 122.820 -0.509 0.000 1.930 1501 A HA -0.108 4.213 4.320 0.002 0.000 0.217 1501 A C 2.110 179.599 177.584 -0.158 0.000 1.175 1501 A CA 1.944 53.854 52.037 -0.211 0.000 0.627 1501 A CB -0.424 18.563 19.000 -0.022 0.000 0.815 1501 A HN 0.571 nan 8.150 nan 0.000 0.443 1502 K N -0.338 119.948 120.400 -0.190 0.000 2.032 1502 K HA -0.146 4.175 4.320 0.002 0.000 0.209 1502 K C 2.232 178.705 176.600 -0.212 0.000 1.048 1502 K CA 1.582 57.766 56.287 -0.171 0.000 0.927 1502 K CB -0.178 32.216 32.500 -0.177 0.000 0.712 1502 K HN 0.393 nan 8.250 nan 0.000 0.441 1503 R N 0.426 120.753 120.500 -0.289 0.000 2.148 1503 R HA -0.109 4.233 4.340 0.002 0.000 0.227 1503 R C 2.308 178.395 176.300 -0.355 0.000 1.103 1503 R CA 1.420 57.295 56.100 -0.374 0.000 0.983 1503 R CB -0.095 29.924 30.300 -0.467 0.000 0.874 1503 R HN 0.203 nan 8.270 nan 0.000 0.451 1504 K N 1.070 121.369 120.400 -0.168 0.000 2.063 1504 K HA -0.167 4.154 4.320 0.002 0.000 0.208 1504 K C 1.827 178.407 176.600 -0.033 0.000 1.048 1504 K CA 1.467 57.767 56.287 0.023 0.000 0.928 1504 K CB -0.041 32.613 32.500 0.257 0.000 0.713 1504 K HN 0.116 nan 8.250 nan 0.000 0.442 1505 I N 0.974 121.510 120.570 -0.058 0.000 2.193 1505 I HA -0.214 3.957 4.170 0.002 0.000 0.240 1505 I C 2.187 178.252 176.117 -0.087 0.000 1.084 1505 I CA 1.323 62.594 61.300 -0.048 0.000 1.365 1505 I CB -0.204 37.768 38.000 -0.047 0.000 1.064 1505 I HN 0.235 nan 8.210 nan 0.000 0.410 1506 E N 0.725 120.834 120.200 -0.151 0.000 2.110 1506 E HA -0.185 4.166 4.350 0.002 0.000 0.193 1506 E C 2.315 178.793 176.600 -0.203 0.000 0.988 1506 E CA 1.110 57.402 56.400 -0.181 0.000 0.804 1506 E CB -0.059 29.493 29.700 -0.248 0.000 0.745 1506 E HN 0.468 nan 8.360 nan 0.000 0.458 1507 L N 1.101 122.145 121.223 -0.298 0.000 2.109 1507 L HA -0.136 4.206 4.340 0.002 0.000 0.207 1507 L C 2.505 179.336 176.870 -0.066 0.000 1.086 1507 L CA 0.667 55.288 54.840 -0.365 0.000 0.760 1507 L CB -0.484 41.050 42.059 -0.874 0.000 0.910 1507 L HN 0.235 nan 8.230 nan 0.000 0.437 1508 N N -0.011 118.670 118.700 -0.031 0.000 2.120 1508 N HA -0.178 4.563 4.740 0.002 0.000 0.188 1508 N C 1.832 177.379 175.510 0.062 0.000 1.024 1508 N CA 1.763 54.856 53.050 0.071 0.000 0.852 1508 N CB 0.177 38.705 38.487 0.068 0.000 1.003 1508 N HN 0.212 nan 8.380 nan 0.000 0.424 1509 S N -0.034 115.678 115.700 0.020 0.000 2.368 1509 S HA -0.152 4.319 4.470 0.002 0.000 0.225 1509 S C 1.673 176.296 174.600 0.039 0.000 1.030 1509 S CA 0.801 59.011 58.200 0.017 0.000 0.999 1509 S CB -0.623 62.572 63.200 -0.008 0.000 0.844 1509 S HN 0.468 nan 8.310 nan 0.000 0.459 1510 Y N 2.451 122.714 120.300 -0.062 0.000 2.081 1510 Y HA -0.183 4.369 4.550 0.002 0.000 0.280 1510 Y C 1.962 177.904 175.900 0.069 0.000 1.163 1510 Y CA 1.421 59.510 58.100 -0.019 0.000 1.135 1510 Y CB -0.552 37.863 38.460 -0.075 0.000 0.970 1510 Y HN 0.142 nan 8.280 nan 0.000 0.498 1511 L N -0.293 121.015 121.223 0.142 0.000 2.042 1511 L HA -0.280 4.061 4.340 0.002 0.000 0.210 1511 L C 2.548 179.432 176.870 0.025 0.000 1.076 1511 L CA 1.305 56.231 54.840 0.143 0.000 0.749 1511 L CB -0.695 41.576 42.059 0.353 0.000 0.893 1511 L HN 0.297 nan 8.230 nan 0.000 0.432 1512 Q N -0.264 119.544 119.800 0.014 0.000 2.050 1512 Q HA -0.147 4.195 4.340 0.002 0.000 0.202 1512 Q C 2.414 178.377 176.000 -0.062 0.000 0.980 1512 Q CA 1.781 57.574 55.803 -0.017 0.000 0.840 1512 Q CB -0.653 28.082 28.738 -0.005 0.000 0.898 1512 Q HN 0.429 nan 8.270 nan 0.000 0.424 1513 S N 1.237 116.878 115.700 -0.099 0.000 2.368 1513 S HA -0.067 4.404 4.470 0.002 0.000 0.225 1513 S C 1.981 176.470 174.600 -0.184 0.000 1.030 1513 S CA 0.636 58.760 58.200 -0.128 0.000 0.999 1513 S CB -0.275 62.850 63.200 -0.124 0.000 0.844 1513 S HN 0.262 nan 8.310 nan 0.000 0.459 1514 L N 0.870 121.919 121.223 -0.289 0.000 2.017 1514 L HA -0.106 4.235 4.340 0.002 0.000 0.208 1514 L C 2.079 178.867 176.870 -0.136 0.000 1.073 1514 L CA 1.236 55.910 54.840 -0.276 0.000 0.745 1514 L CB -0.356 41.509 42.059 -0.323 0.000 0.894 1514 L HN 0.366 nan 8.230 nan 0.000 0.432 1515 M N -1.365 118.191 119.600 -0.073 0.000 2.476 1515 M HA -0.100 4.381 4.480 0.002 0.000 0.262 1515 M C 1.182 177.445 176.300 -0.061 0.000 1.079 1515 M CA 1.211 56.482 55.300 -0.047 0.000 1.104 1515 M CB -1.444 31.134 32.600 -0.038 0.000 1.409 1515 M HN 0.271 nan 8.290 nan 0.000 0.467 1516 N N 0.267 118.925 118.700 -0.070 0.000 2.276 1516 N HA 0.315 5.056 4.740 0.002 0.000 0.212 1516 N C 0.216 175.686 175.510 -0.067 0.000 1.127 1516 N CA -0.375 52.640 53.050 -0.058 0.000 0.834 1516 N CB 0.536 38.995 38.487 -0.045 0.000 1.014 1516 N HN 0.198 nan 8.380 nan 0.000 0.491 1517 A N 0.721 123.483 122.820 -0.098 0.000 2.280 1517 A HA 0.403 4.724 4.320 0.002 0.000 0.268 1517 A C 0.711 178.228 177.584 -0.111 0.000 1.111 1517 A CA -0.589 51.372 52.037 -0.127 0.000 0.814 1517 A CB 0.164 19.043 19.000 -0.201 0.000 1.093 1517 A HN 0.318 nan 8.150 nan 0.000 0.498 1518 S N -0.419 115.205 115.700 -0.128 0.000 2.559 1518 S HA 0.020 4.492 4.470 0.002 0.000 0.282 1518 S C 0.979 175.511 174.600 -0.114 0.000 1.336 1518 S CA 0.522 58.661 58.200 -0.101 0.000 1.037 1518 S CB 0.159 63.294 63.200 -0.108 0.000 0.853 1518 S HN 0.668 nan 8.310 nan 0.000 0.523 1519 T N 1.891 116.408 114.554 -0.062 0.000 2.788 1519 T HA -0.135 4.216 4.350 0.002 0.000 0.268 1519 T C 1.600 176.275 174.700 -0.042 0.000 1.044 1519 T CA 1.647 63.721 62.100 -0.043 0.000 1.139 1519 T CB -0.750 68.109 68.868 -0.016 0.000 0.867 1519 T HN 0.936 nan 8.240 nan 0.000 0.454 1520 D N 1.226 121.602 120.400 -0.040 0.000 2.158 1520 D HA -0.105 4.537 4.640 0.002 0.000 0.197 1520 D C 1.938 178.199 176.300 -0.065 0.000 0.995 1520 D CA 1.015 55.019 54.000 0.005 0.000 0.846 1520 D CB -0.767 40.088 40.800 0.092 0.000 0.941 1520 D HN 0.342 nan 8.370 nan 0.000 0.456 1521 V N 0.996 120.711 119.914 -0.333 0.000 2.426 1521 V HA 0.042 4.164 4.120 0.002 0.000 0.242 1521 V C 2.835 178.812 176.094 -0.195 0.000 1.036 1521 V CA 1.370 63.361 62.300 -0.515 0.000 1.044 1521 V CB -0.758 30.616 31.823 -0.748 0.000 0.688 1521 V HN 0.378 nan 8.190 nan 0.000 0.462 1522 A N -0.189 122.547 122.820 -0.140 0.000 2.015 1522 A HA -0.153 4.168 4.320 0.002 0.000 0.219 1522 A C 1.813 179.398 177.584 0.001 0.000 1.163 1522 A CA 1.476 53.476 52.037 -0.061 0.000 0.646 1522 A CB -0.287 18.678 19.000 -0.059 0.000 0.806 1522 A HN 0.658 nan 8.150 nan 0.000 0.448 1523 E N -0.511 119.691 120.200 0.002 0.000 2.499 1523 E HA 0.148 4.499 4.350 0.002 0.000 0.199 1523 E C 0.203 176.837 176.600 0.057 0.000 1.016 1523 E CA -0.270 56.150 56.400 0.033 0.000 0.933 1523 E CB -0.031 29.683 29.700 0.023 0.000 1.050 1523 E HN 0.764 nan 8.360 nan 0.000 0.462 1524 C N -0.952 118.392 119.300 0.073 0.000 2.500 1524 C HA 0.258 4.719 4.460 0.002 0.000 0.367 1524 C C 1.821 176.861 174.990 0.084 0.000 1.283 1524 C CA -0.532 58.550 59.018 0.107 0.000 2.456 1524 C CB 1.326 29.194 27.740 0.213 0.000 2.457 1524 C HN 0.368 nan 8.230 nan 0.000 0.632 1525 D N 0.197 120.639 120.400 0.071 0.000 2.149 1525 D HA -0.166 4.476 4.640 0.002 0.000 0.198 1525 D C 1.702 178.032 176.300 0.051 0.000 0.990 1525 D CA 1.675 55.711 54.000 0.059 0.000 0.839 1525 D CB -0.192 40.631 40.800 0.038 0.000 0.948 1525 D HN 0.710 nan 8.370 nan 0.000 0.460 1526 L N -0.415 120.834 121.223 0.043 0.000 2.046 1526 L HA -0.130 4.211 4.340 0.002 0.000 0.208 1526 L C 2.597 179.474 176.870 0.010 0.000 1.077 1526 L CA 0.590 55.442 54.840 0.020 0.000 0.747 1526 L CB -0.373 41.689 42.059 0.006 0.000 0.896 1526 L HN 0.070 nan 8.230 nan 0.000 0.432 1527 V N -1.090 118.832 119.914 0.013 0.000 2.307 1527 V HA -0.287 3.834 4.120 0.002 0.000 0.245 1527 V C 2.611 178.733 176.094 0.046 0.000 1.045 1527 V CA 1.747 64.034 62.300 -0.022 0.000 1.024 1527 V CB -0.363 31.482 31.823 0.036 0.000 0.651 1527 V HN 0.551 nan 8.190 nan 0.000 0.449 1528 C N -0.093 119.256 119.300 0.083 0.000 2.398 1528 C HA -0.212 4.250 4.460 0.002 0.000 0.276 1528 C C 2.977 177.929 174.990 -0.062 0.000 1.222 1528 C CA 1.862 60.893 59.018 0.021 0.000 1.746 1528 C CB -1.431 26.341 27.740 0.054 0.000 2.039 1528 C HN 0.640 nan 8.230 nan 0.000 0.470 1529 T N 0.789 115.375 114.554 0.052 0.000 2.684 1529 T HA -0.211 4.140 4.350 0.002 0.000 0.267 1529 T C 1.498 176.256 174.700 0.098 0.000 1.036 1529 T CA 1.767 63.925 62.100 0.096 0.000 1.148 1529 T CB -0.537 68.366 68.868 0.058 0.000 0.863 1529 T HN 0.541 nan 8.240 nan 0.000 0.436 1530 F N 1.073 120.942 119.950 -0.135 0.000 2.154 1530 F HA -0.091 4.437 4.527 0.001 0.000 0.301 1530 F C 1.479 177.118 175.800 -0.269 0.000 1.087 1530 F CA 1.220 59.079 58.000 -0.235 0.000 1.274 1530 F CB -0.525 38.154 39.000 -0.535 0.000 1.009 1530 F HN 0.184 nan 8.300 nan 0.000 0.485 1531 F N -1.473 118.429 119.950 -0.080 0.000 2.797 1531 F HA 0.088 4.616 4.527 0.001 0.000 0.302 1531 F C 0.637 176.311 175.800 -0.210 0.000 1.130 1531 F CA -0.079 57.790 58.000 -0.219 0.000 1.387 1531 F CB -0.353 38.548 39.000 -0.164 0.000 1.107 1531 F HN -0.134 nan 8.300 nan 0.000 0.577 1532 H N -0.223 118.922 119.070 0.126 0.000 2.489 1532 H HA 0.512 5.069 4.556 0.001 0.000 0.322 1532 H C 0.416 175.810 175.328 0.111 0.000 1.091 1532 H CA -0.158 55.952 56.048 0.102 0.000 1.291 1532 H CB 1.137 30.960 29.762 0.102 0.000 1.436 1532 H HN 0.174 nan 8.280 nan 0.000 0.480 1533 G N 1.725 110.653 108.800 0.212 0.000 3.409 1533 G HA2 -0.238 3.723 3.960 0.002 0.000 0.686 1533 G HA3 -0.238 3.723 3.960 0.002 0.000 0.686 1533 G C 0.660 175.580 174.900 0.033 0.000 1.017 1533 G CA -0.144 45.053 45.100 0.162 0.000 0.854 1533 G HN 0.609 nan 8.290 nan 0.000 0.508 1534 S N 1.497 117.249 115.700 0.086 0.000 2.368 1534 S HA -0.170 4.301 4.470 0.002 0.000 0.226 1534 S C 1.625 176.130 174.600 -0.158 0.000 1.044 1534 S CA 1.888 60.132 58.200 0.073 0.000 1.062 1534 S CB -0.176 63.176 63.200 0.253 0.000 0.931 1534 S HN 0.811 nan 8.310 nan 0.000 0.440 1535 H N -2.326 116.800 119.070 0.093 0.000 2.926 1535 H HA 0.382 4.939 4.556 0.002 0.000 0.249 1535 H C 0.251 175.595 175.328 0.027 0.000 0.963 1535 H CA 0.413 56.486 56.048 0.042 0.000 1.158 1535 H CB 0.843 30.643 29.762 0.063 0.000 1.445 1535 H HN 0.269 nan 8.280 nan 0.000 0.452 1536 H N 0.000 119.171 119.070 0.169 0.000 2.539 1536 H HA 0.000 4.557 4.556 0.002 0.000 0.296 1536 H CA 0.000 56.099 56.048 0.085 0.000 1.023 1536 H CB 0.000 29.795 29.762 0.055 0.000 1.292 1536 H HN 0.000 nan 8.280 nan 0.000 0.496