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 2iwl_1_X DATA FIRST_RESID 1409 DATA SEQUENCE LSFSPKTYSF RQDGRIKEVS VFTYHKKYNP DKHYIYVVRI LREGQIEPSF DATA SEQUENCE VFRTFDEFQE LHNKLSIIFP LWKLPGFPNX XXXXXXXXXD VAAKRKIELN DATA SEQUENCE SYLQSLMNAS TDVAECDLVC TFFHPLLRDE K 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 1409 L HA 0.000 nan 4.340 nan 0.000 0.249 1409 L C 0.000 176.641 176.870 -0.382 0.000 1.165 1409 L CA 0.000 54.606 54.840 -0.390 0.000 0.813 1409 L CB 0.000 41.691 42.059 -0.614 0.000 0.961 1410 S N 1.048 116.604 115.700 -0.238 0.000 2.660 1410 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 1410 S C 0.949 175.569 174.600 0.032 0.000 0.966 1410 S CA 0.997 59.159 58.200 -0.063 0.000 0.940 1410 S CB -0.584 62.648 63.200 0.053 0.000 0.773 1410 S HN 0.577 nan 8.310 nan 0.000 0.535 1411 F N -0.868 119.086 119.950 0.006 0.000 2.817 1411 F HA 0.581 5.108 4.527 -0.000 0.000 0.333 1411 F C 0.255 176.063 175.800 0.014 0.000 1.085 1411 F CA -0.721 57.284 58.000 0.009 0.000 1.170 1411 F CB -0.113 38.891 39.000 0.006 0.000 1.066 1411 F HN 0.228 nan 8.300 nan 0.000 0.564 1412 S N 1.718 117.307 115.700 -0.185 0.000 2.473 1412 S HA 0.582 5.052 4.470 -0.000 0.000 0.307 1412 S C -1.869 172.691 174.600 -0.067 0.000 1.094 1412 S CA -1.263 56.910 58.200 -0.044 0.000 1.070 1412 S CB 1.472 64.637 63.200 -0.058 0.000 1.019 1412 S HN -0.081 nan 8.310 nan 0.000 0.480 1413 P HA 0.078 nan 4.420 nan 0.000 0.209 1413 P C -0.312 176.916 177.300 -0.119 0.000 1.203 1413 P CA 0.813 63.885 63.100 -0.047 0.000 0.916 1413 P CB -0.018 31.676 31.700 -0.008 0.000 0.763 1414 K N -0.253 120.046 120.400 -0.168 0.000 2.286 1414 K HA 0.259 4.579 4.320 -0.000 0.000 0.256 1414 K C 0.647 176.987 176.600 -0.432 0.000 0.999 1414 K CA 0.308 56.366 56.287 -0.381 0.000 0.908 1414 K CB -0.130 31.969 32.500 -0.669 0.000 0.981 1414 K HN 0.123 nan 8.250 nan 0.000 0.500 1415 T N 0.427 114.693 114.554 -0.480 0.000 2.824 1415 T HA 0.412 4.762 4.350 -0.000 0.000 0.280 1415 T C -1.033 173.340 174.700 -0.544 0.000 0.995 1415 T CA -0.579 61.292 62.100 -0.381 0.000 1.009 1415 T CB 0.287 69.018 68.868 -0.229 0.000 0.955 1415 T HN 0.355 nan 8.240 nan 0.000 0.452 1416 Y N 1.694 121.869 120.300 -0.208 0.000 2.621 1416 Y HA 0.669 5.218 4.550 -0.000 0.000 0.334 1416 Y C 0.711 176.501 175.900 -0.183 0.000 1.074 1416 Y CA -0.744 57.224 58.100 -0.219 0.000 1.149 1416 Y CB 2.321 40.584 38.460 -0.328 0.000 1.302 1416 Y HN 0.916 nan 8.280 nan 0.000 0.501 1417 S N -0.487 115.229 115.700 0.027 0.000 2.546 1417 S HA 0.404 4.874 4.470 -0.000 0.000 0.274 1417 S C -0.252 174.342 174.600 -0.010 0.000 1.121 1417 S CA -0.848 57.329 58.200 -0.038 0.000 0.887 1417 S CB 0.497 63.709 63.200 0.021 0.000 1.094 1417 S HN 0.588 nan 8.310 nan 0.000 0.474 1418 F N 1.446 121.465 119.950 0.116 0.000 2.287 1418 F HA -0.107 4.420 4.527 -0.000 0.000 0.301 1418 F C 2.632 178.476 175.800 0.074 0.000 1.069 1418 F CA 1.161 59.219 58.000 0.097 0.000 1.372 1418 F CB -0.317 38.733 39.000 0.083 0.000 1.056 1418 F HN 0.604 nan 8.300 nan 0.000 0.523 1419 R N 0.667 121.295 120.500 0.215 0.000 2.264 1419 R HA -0.285 4.055 4.340 -0.000 0.000 0.223 1419 R C 2.519 178.895 176.300 0.128 0.000 1.090 1419 R CA 2.384 58.566 56.100 0.138 0.000 0.857 1419 R CB -0.993 29.364 30.300 0.095 0.000 0.835 1419 R HN 0.360 nan 8.270 nan 0.000 0.428 1420 Q N 0.066 119.936 119.800 0.116 0.000 2.224 1420 Q HA -0.146 4.194 4.340 -0.000 0.000 0.203 1420 Q C 0.784 176.855 176.000 0.119 0.000 0.970 1420 Q CA 1.584 57.455 55.803 0.113 0.000 0.865 1420 Q CB -0.046 28.770 28.738 0.130 0.000 0.922 1420 Q HN 0.371 nan 8.270 nan 0.000 0.445 1421 D N 0.682 121.163 120.400 0.135 0.000 2.327 1421 D HA 0.214 4.854 4.640 -0.000 0.000 0.205 1421 D C 0.259 176.647 176.300 0.146 0.000 0.989 1421 D CA 1.304 55.380 54.000 0.126 0.000 0.873 1421 D CB 0.573 41.436 40.800 0.106 0.000 0.955 1421 D HN 0.454 nan 8.370 nan 0.000 0.515 1422 G N 0.899 109.820 108.800 0.201 0.000 3.055 1422 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 1422 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 1422 G C -0.564 174.484 174.900 0.247 0.000 1.087 1422 G CA -0.864 44.337 45.100 0.169 0.000 0.779 1422 G HN 0.139 nan 8.290 nan 0.000 0.599 1423 R N 0.216 120.768 120.500 0.087 0.000 2.643 1423 R HA 0.423 4.763 4.340 -0.000 0.000 0.270 1423 R C 0.897 177.124 176.300 -0.122 0.000 1.061 1423 R CA -0.153 55.874 56.100 -0.121 0.000 1.107 1423 R CB 0.569 30.760 30.300 -0.182 0.000 0.999 1423 R HN 0.498 nan 8.270 nan 0.000 0.460 1424 I N 2.616 123.038 120.570 -0.247 0.000 2.325 1424 I HA 0.036 4.206 4.170 -0.000 0.000 0.291 1424 I C 1.314 177.321 176.117 -0.183 0.000 1.019 1424 I CA 0.137 61.319 61.300 -0.197 0.000 1.302 1424 I CB 1.419 39.272 38.000 -0.246 0.000 1.401 1424 I HN 0.657 nan 8.210 nan 0.000 0.485 1425 K N 4.782 125.097 120.400 -0.142 0.000 2.168 1425 K HA 0.204 4.524 4.320 -0.000 0.000 0.201 1425 K C 0.053 176.589 176.600 -0.107 0.000 1.049 1425 K CA 0.768 56.987 56.287 -0.113 0.000 0.974 1425 K CB 0.553 32.998 32.500 -0.091 0.000 0.792 1425 K HN 0.596 nan 8.250 nan 0.000 0.463 1426 E N 0.561 120.687 120.200 -0.123 0.000 2.308 1426 E HA 0.268 4.618 4.350 -0.000 0.000 0.275 1426 E C -1.678 174.838 176.600 -0.140 0.000 0.890 1426 E CA -0.913 55.424 56.400 -0.106 0.000 0.754 1426 E CB 2.634 32.284 29.700 -0.084 0.000 1.207 1426 E HN 0.040 nan 8.360 nan 0.000 0.426 1427 V N -0.542 119.311 119.914 -0.102 0.000 3.007 1427 V HA 0.936 5.056 4.120 -0.000 0.000 0.311 1427 V C -0.454 175.660 176.094 0.034 0.000 1.120 1427 V CA -0.767 61.484 62.300 -0.082 0.000 0.980 1427 V CB 1.665 33.419 31.823 -0.116 0.000 1.033 1427 V HN 0.829 nan 8.190 nan 0.000 0.429 1428 S N 0.484 116.248 115.700 0.107 0.000 2.615 1428 S HA 0.696 5.166 4.470 -0.000 0.000 0.268 1428 S C -1.157 173.604 174.600 0.268 0.000 1.146 1428 S CA -0.763 57.542 58.200 0.176 0.000 0.818 1428 S CB 1.379 64.671 63.200 0.153 0.000 1.111 1428 S HN 1.298 nan 8.310 nan 0.000 0.465 1429 V N 2.688 122.767 119.914 0.275 0.000 2.408 1429 V HA 0.359 4.479 4.120 -0.000 0.000 0.267 1429 V C 0.625 176.937 176.094 0.364 0.000 1.047 1429 V CA -0.273 62.233 62.300 0.342 0.000 0.937 1429 V CB 0.266 32.243 31.823 0.258 0.000 0.999 1429 V HN 0.883 nan 8.190 nan 0.000 0.472 1430 F N 4.076 124.181 119.950 0.258 0.000 2.262 1430 F HA 0.251 4.778 4.527 -0.000 0.000 0.292 1430 F C 1.005 176.910 175.800 0.175 0.000 1.081 1430 F CA 1.461 59.594 58.000 0.221 0.000 1.355 1430 F CB 0.529 39.717 39.000 0.312 0.000 1.069 1430 F HN 0.579 nan 8.300 nan 0.000 0.506 1431 T N -1.687 112.931 114.554 0.107 0.000 2.693 1431 T HA 0.408 4.758 4.350 -0.000 0.000 0.304 1431 T C -2.113 172.713 174.700 0.210 0.000 1.471 1431 T CA -0.313 61.740 62.100 -0.078 0.000 0.993 1431 T CB 0.652 69.297 68.868 -0.371 0.000 1.554 1431 T HN 0.139 nan 8.240 nan 0.000 0.496 1432 Y N 0.263 120.625 120.300 0.104 0.000 2.536 1432 Y HA 0.886 5.436 4.550 -0.000 0.000 0.347 1432 Y C -0.748 175.243 175.900 0.151 0.000 1.000 1432 Y CA -1.126 57.008 58.100 0.057 0.000 1.051 1432 Y CB 1.170 39.555 38.460 -0.124 0.000 1.259 1432 Y HN 0.924 nan 8.280 nan 0.000 0.468 1433 H N 0.797 119.978 119.070 0.185 0.000 2.894 1433 H HA 0.418 4.974 4.556 -0.000 0.000 0.367 1433 H C -1.583 173.741 175.328 -0.007 0.000 1.144 1433 H CA -1.125 54.971 56.048 0.080 0.000 1.180 1433 H CB 1.939 31.736 29.762 0.058 0.000 1.758 1433 H HN 0.823 nan 8.280 nan 0.000 0.541 1434 K N 4.163 124.150 120.400 -0.688 0.000 2.258 1434 K HA 0.320 4.640 4.320 -0.000 0.000 0.284 1434 K C -0.969 175.059 176.600 -0.954 0.000 1.051 1434 K CA -0.461 55.284 56.287 -0.904 0.000 0.923 1434 K CB 0.413 32.468 32.500 -0.741 0.000 1.046 1434 K HN 0.630 nan 8.250 nan 0.000 0.474 1435 K N 3.028 122.853 120.400 -0.959 0.000 2.426 1435 K HA 0.229 4.549 4.320 -0.000 0.000 0.251 1435 K C -0.559 175.602 176.600 -0.731 0.000 0.941 1435 K CA -0.634 55.214 56.287 -0.730 0.000 0.808 1435 K CB 1.365 33.535 32.500 -0.550 0.000 1.265 1435 K HN 0.497 nan 8.250 nan 0.000 0.432 1436 Y N 0.105 120.279 120.300 -0.210 0.000 2.449 1436 Y HA 0.183 4.733 4.550 -0.000 0.000 0.254 1436 Y C -0.128 175.765 175.900 -0.013 0.000 1.140 1436 Y CA -0.367 57.670 58.100 -0.105 0.000 1.272 1436 Y CB 0.686 39.090 38.460 -0.094 0.000 1.114 1436 Y HN 0.468 nan 8.280 nan 0.000 0.525 1437 N N 1.065 119.842 118.700 0.127 0.000 2.399 1437 N HA 0.207 4.947 4.740 -0.000 0.000 0.280 1437 N C -2.233 173.377 175.510 0.168 0.000 1.008 1437 N CA -1.663 51.464 53.050 0.129 0.000 0.894 1437 N CB 1.580 40.120 38.487 0.089 0.000 1.273 1437 N HN -0.180 nan 8.380 nan 0.000 0.486 1438 P HA 0.084 nan 4.420 nan 0.000 0.245 1438 P C -0.646 176.704 177.300 0.084 0.000 1.206 1438 P CA 0.957 64.101 63.100 0.074 0.000 0.781 1438 P CB 0.639 32.361 31.700 0.038 0.000 0.994 1439 D N -0.843 119.631 120.400 0.124 0.000 2.583 1439 D HA 0.174 4.814 4.640 -0.000 0.000 0.248 1439 D C -0.915 175.493 176.300 0.180 0.000 1.209 1439 D CA -0.825 53.247 54.000 0.120 0.000 0.848 1439 D CB 2.232 43.071 40.800 0.064 0.000 1.431 1439 D HN -0.292 nan 8.370 nan 0.000 0.436 1440 K N 1.280 121.718 120.400 0.064 0.000 2.472 1440 K HA 0.189 4.509 4.320 -0.000 0.000 0.280 1440 K C -0.792 175.783 176.600 -0.041 0.000 1.028 1440 K CA 0.469 56.683 56.287 -0.120 0.000 1.045 1440 K CB -0.043 32.385 32.500 -0.119 0.000 0.902 1440 K HN 0.619 nan 8.250 nan 0.000 0.478 1441 H N 0.834 119.697 119.070 -0.346 0.000 3.005 1441 H HA 0.206 4.762 4.556 -0.000 0.000 0.311 1441 H C -1.851 173.241 175.328 -0.393 0.000 1.366 1441 H CA -1.002 54.896 56.048 -0.249 0.000 1.210 1441 H CB -0.039 29.675 29.762 -0.080 0.000 1.894 1441 H HN 0.348 nan 8.280 nan 0.000 0.520 1442 Y N 1.297 121.526 120.300 -0.118 0.000 2.310 1442 Y HA 0.456 5.006 4.550 -0.000 0.000 0.326 1442 Y C 0.166 175.967 175.900 -0.165 0.000 1.151 1442 Y CA -0.564 57.404 58.100 -0.221 0.000 1.195 1442 Y CB 1.292 39.599 38.460 -0.255 0.000 1.210 1442 Y HN 0.624 nan 8.280 nan 0.000 0.483 1443 I N 2.575 123.114 120.570 -0.053 0.000 2.646 1443 I HA 0.387 4.557 4.170 -0.000 0.000 0.299 1443 I C -1.562 174.537 176.117 -0.029 0.000 1.036 1443 I CA -0.995 60.343 61.300 0.063 0.000 1.074 1443 I CB 1.412 39.532 38.000 0.200 0.000 1.258 1443 I HN 0.487 nan 8.210 nan 0.000 0.430 1444 Y N 5.490 126.081 120.300 0.484 0.000 2.328 1444 Y HA 0.430 4.980 4.550 -0.000 0.000 0.337 1444 Y C -0.091 176.094 175.900 0.475 0.000 1.008 1444 Y CA -0.726 57.661 58.100 0.478 0.000 1.129 1444 Y CB 1.538 40.263 38.460 0.442 0.000 1.185 1444 Y HN 0.113 nan 8.280 nan 0.000 0.476 1445 V N 5.373 125.608 119.914 0.534 0.000 2.368 1445 V HA 0.238 4.358 4.120 -0.000 0.000 0.266 1445 V C -0.183 176.176 176.094 0.442 0.000 1.045 1445 V CA -0.719 61.808 62.300 0.378 0.000 0.899 1445 V CB 0.619 32.684 31.823 0.405 0.000 1.006 1445 V HN 0.508 nan 8.190 nan 0.000 0.470 1446 V N 6.091 126.200 119.914 0.326 0.000 2.427 1446 V HA 0.462 4.582 4.120 -0.000 0.000 0.286 1446 V C 0.336 176.542 176.094 0.187 0.000 1.034 1446 V CA -0.726 61.791 62.300 0.361 0.000 0.893 1446 V CB 1.639 33.721 31.823 0.432 0.000 0.982 1446 V HN 0.847 nan 8.190 nan 0.000 0.452 1447 R N 4.770 125.344 120.500 0.123 0.000 2.229 1447 R HA 0.660 5.000 4.340 -0.000 0.000 0.328 1447 R C -1.362 174.773 176.300 -0.275 0.000 1.009 1447 R CA -0.441 55.497 56.100 -0.270 0.000 0.864 1447 R CB 0.740 30.961 30.300 -0.133 0.000 1.085 1447 R HN 0.689 nan 8.270 nan 0.000 0.453 1448 I N 4.985 125.303 120.570 -0.420 0.000 2.465 1448 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 1448 I C -1.047 174.878 176.117 -0.320 0.000 1.014 1448 I CA -0.986 60.119 61.300 -0.326 0.000 1.093 1448 I CB 1.991 39.817 38.000 -0.289 0.000 1.267 1448 I HN 0.420 nan 8.210 nan 0.000 0.431 1449 L N 7.124 128.202 121.223 -0.240 0.000 2.319 1449 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 1449 L C -0.210 176.572 176.870 -0.146 0.000 1.005 1449 L CA -0.279 54.449 54.840 -0.187 0.000 0.828 1449 L CB 0.596 42.562 42.059 -0.153 0.000 1.227 1449 L HN 0.467 nan 8.230 nan 0.000 0.415 1450 R N 2.950 123.380 120.500 -0.117 0.000 2.543 1450 R HA 0.342 4.682 4.340 -0.000 0.000 0.268 1450 R C -0.393 175.866 176.300 -0.068 0.000 1.067 1450 R CA -0.889 55.163 56.100 -0.080 0.000 1.142 1450 R CB 0.482 30.755 30.300 -0.045 0.000 1.110 1450 R HN 0.510 nan 8.270 nan 0.000 0.549 1451 E N 0.502 120.668 120.200 -0.057 0.000 2.415 1451 E HA 0.054 4.404 4.350 -0.000 0.000 0.263 1451 E C 0.965 177.544 176.600 -0.033 0.000 0.995 1451 E CA 0.895 57.267 56.400 -0.047 0.000 0.915 1451 E CB 0.447 30.121 29.700 -0.043 0.000 0.951 1451 E HN 0.845 nan 8.360 nan 0.000 0.449 1452 G N 3.140 111.921 108.800 -0.032 0.000 2.179 1452 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 1452 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 1452 G C 0.259 175.141 174.900 -0.030 0.000 0.977 1452 G CA 0.332 45.417 45.100 -0.025 0.000 0.641 1452 G HN 0.476 nan 8.290 nan 0.000 0.533 1453 Q N -1.194 118.581 119.800 -0.041 0.000 2.345 1453 Q HA 0.763 5.103 4.340 -0.000 0.000 0.268 1453 Q C 0.968 176.938 176.000 -0.051 0.000 1.054 1453 Q CA -0.732 55.043 55.803 -0.048 0.000 0.835 1453 Q CB 2.123 30.823 28.738 -0.063 0.000 1.339 1453 Q HN 0.210 nan 8.270 nan 0.000 0.447 1454 I N -0.090 120.453 120.570 -0.046 0.000 3.790 1454 I HA 0.102 4.272 4.170 -0.000 0.000 0.305 1454 I C -0.022 176.063 176.117 -0.053 0.000 1.253 1454 I CA 0.293 61.567 61.300 -0.044 0.000 1.355 1454 I CB 0.802 38.784 38.000 -0.029 0.000 1.137 1454 I HN 0.553 nan 8.210 nan 0.000 0.435 1455 E N 3.720 123.887 120.200 -0.055 0.000 2.229 1455 E HA 0.269 4.619 4.350 -0.000 0.000 0.283 1455 E C -2.172 174.359 176.600 -0.115 0.000 1.030 1455 E CA -1.843 54.521 56.400 -0.060 0.000 0.836 1455 E CB 1.074 30.753 29.700 -0.036 0.000 1.068 1455 E HN 0.167 nan 8.360 nan 0.000 0.401 1456 P HA 0.105 nan 4.420 nan 0.000 0.276 1456 P C -0.541 176.511 177.300 -0.414 0.000 1.261 1456 P CA -0.391 62.501 63.100 -0.346 0.000 0.800 1456 P CB 0.950 32.343 31.700 -0.512 0.000 1.066 1457 S N -0.827 114.542 115.700 -0.551 0.000 2.709 1457 S HA 0.804 5.274 4.470 -0.000 0.000 0.302 1457 S C -1.244 172.904 174.600 -0.754 0.000 1.127 1457 S CA -0.640 57.296 58.200 -0.440 0.000 0.905 1457 S CB 1.010 64.083 63.200 -0.212 0.000 1.151 1457 S HN 0.268 nan 8.310 nan 0.000 0.510 1458 F N 0.321 120.151 119.950 -0.201 0.000 2.573 1458 F HA 0.613 5.140 4.527 -0.000 0.000 0.316 1458 F C -0.124 175.434 175.800 -0.404 0.000 1.148 1458 F CA -0.797 57.024 58.000 -0.298 0.000 0.940 1458 F CB 2.394 41.179 39.000 -0.357 0.000 1.214 1458 F HN 0.716 nan 8.300 nan 0.000 0.448 1459 V N -0.641 119.130 119.914 -0.238 0.000 3.113 1459 V HA 0.694 4.814 4.120 -0.000 0.000 0.316 1459 V C -1.302 174.519 176.094 -0.456 0.000 1.125 1459 V CA -1.252 60.859 62.300 -0.314 0.000 1.026 1459 V CB 2.365 34.130 31.823 -0.098 0.000 1.080 1459 V HN 0.526 nan 8.190 nan 0.000 0.444 1460 F N 1.691 121.693 119.950 0.085 0.000 2.449 1460 F HA 0.861 5.388 4.527 -0.000 0.000 0.342 1460 F C 0.358 176.179 175.800 0.035 0.000 1.127 1460 F CA -0.599 57.466 58.000 0.109 0.000 0.975 1460 F CB 1.966 41.016 39.000 0.083 0.000 1.146 1460 F HN 0.325 nan 8.300 nan 0.000 0.444 1461 R N 1.280 121.965 120.500 0.309 0.000 2.533 1461 R HA 0.359 4.699 4.340 -0.000 0.000 0.288 1461 R C -0.423 176.185 176.300 0.514 0.000 1.039 1461 R CA -0.702 55.496 56.100 0.163 0.000 0.909 1461 R CB 1.801 32.013 30.300 -0.146 0.000 1.195 1461 R HN 0.757 nan 8.270 nan 0.000 0.438 1462 T N -1.564 113.203 114.554 0.355 0.000 2.816 1462 T HA 0.211 4.561 4.350 -0.000 0.000 0.282 1462 T C 1.217 176.327 174.700 0.682 0.000 0.993 1462 T CA -0.519 61.895 62.100 0.523 0.000 0.994 1462 T CB 0.625 69.687 68.868 0.323 0.000 1.025 1462 T HN 0.436 nan 8.240 nan 0.000 0.529 1463 F N 0.924 121.209 119.950 0.558 0.000 2.134 1463 F HA -0.037 4.490 4.527 -0.000 0.000 0.299 1463 F C 1.912 177.940 175.800 0.380 0.000 1.097 1463 F CA 1.689 59.942 58.000 0.421 0.000 1.264 1463 F CB -0.384 38.786 39.000 0.283 0.000 1.001 1463 F HN 0.577 nan 8.300 nan 0.000 0.479 1464 D N 0.249 120.876 120.400 0.378 0.000 2.310 1464 D HA -0.140 4.500 4.640 -0.000 0.000 0.212 1464 D C 1.944 178.320 176.300 0.127 0.000 0.965 1464 D CA 1.124 55.252 54.000 0.212 0.000 0.879 1464 D CB -0.198 40.727 40.800 0.208 0.000 0.921 1464 D HN 0.554 nan 8.370 nan 0.000 0.510 1465 E N -0.766 119.519 120.200 0.141 0.000 2.190 1465 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 1465 E C 1.695 178.432 176.600 0.227 0.000 0.978 1465 E CA 0.138 56.569 56.400 0.052 0.000 0.839 1465 E CB 0.004 29.443 29.700 -0.435 0.000 0.787 1465 E HN 0.206 nan 8.360 nan 0.000 0.473 1466 F N 1.530 121.565 119.950 0.141 0.000 2.146 1466 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 1466 F C 2.647 178.298 175.800 -0.249 0.000 1.096 1466 F CA 1.458 59.464 58.000 0.010 0.000 1.275 1466 F CB -0.169 38.811 39.000 -0.033 0.000 1.008 1466 F HN -0.003 nan 8.300 nan 0.000 0.480 1467 Q N 0.457 120.151 119.800 -0.177 0.000 2.050 1467 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 1467 Q C 2.252 178.020 176.000 -0.386 0.000 0.980 1467 Q CA 1.984 57.407 55.803 -0.632 0.000 0.840 1467 Q CB -0.274 28.236 28.738 -0.380 0.000 0.898 1467 Q HN 0.520 nan 8.270 nan 0.000 0.424 1468 E N -0.197 119.940 120.200 -0.104 0.000 2.118 1468 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 1468 E C 1.965 178.538 176.600 -0.046 0.000 0.992 1468 E CA 1.264 57.654 56.400 -0.017 0.000 0.804 1468 E CB -0.199 29.589 29.700 0.146 0.000 0.741 1468 E HN 0.413 nan 8.360 nan 0.000 0.458 1469 L N 0.435 121.641 121.223 -0.029 0.000 2.046 1469 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 1469 L C 2.359 179.159 176.870 -0.117 0.000 1.077 1469 L CA 2.556 57.349 54.840 -0.080 0.000 0.747 1469 L CB -0.691 41.208 42.059 -0.267 0.000 0.896 1469 L HN 0.278 nan 8.230 nan 0.000 0.432 1470 H N -0.777 118.093 119.070 -0.333 0.000 2.363 1470 H HA -0.062 4.494 4.556 -0.000 0.000 0.301 1470 H C 2.021 177.212 175.328 -0.228 0.000 1.074 1470 H CA 1.786 57.654 56.048 -0.301 0.000 1.354 1470 H CB -0.034 29.293 29.762 -0.724 0.000 1.397 1470 H HN 0.348 nan 8.280 nan 0.000 0.516 1471 N N 0.614 119.145 118.700 -0.283 0.000 2.149 1471 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 1471 N C 1.615 177.012 175.510 -0.188 0.000 1.019 1471 N CA 1.027 53.941 53.050 -0.226 0.000 0.857 1471 N CB -0.066 38.335 38.487 -0.144 0.000 0.997 1471 N HN 0.350 nan 8.380 nan 0.000 0.426 1472 K N 0.759 121.070 120.400 -0.149 0.000 2.103 1472 K HA 0.080 4.400 4.320 -0.000 0.000 0.204 1472 K C 2.123 178.652 176.600 -0.119 0.000 1.052 1472 K CA 0.255 56.471 56.287 -0.119 0.000 0.945 1472 K CB -0.336 32.107 32.500 -0.095 0.000 0.722 1472 K HN 0.242 nan 8.250 nan 0.000 0.443 1473 L N 1.312 122.474 121.223 -0.101 0.000 2.141 1473 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 1473 L C 2.522 179.370 176.870 -0.037 0.000 1.094 1473 L CA 1.340 56.184 54.840 0.007 0.000 0.763 1473 L CB -0.411 41.682 42.059 0.057 0.000 0.908 1473 L HN 0.201 nan 8.230 nan 0.000 0.437 1474 S N -0.377 115.210 115.700 -0.188 0.000 2.470 1474 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 1474 S C 1.862 176.377 174.600 -0.142 0.000 1.006 1474 S CA 0.254 58.339 58.200 -0.192 0.000 0.934 1474 S CB -0.269 62.739 63.200 -0.319 0.000 0.778 1474 S HN 0.343 nan 8.310 nan 0.000 0.517 1475 I N 1.122 121.604 120.570 -0.147 0.000 2.226 1475 I HA -0.108 4.062 4.170 -0.000 0.000 0.245 1475 I C 2.167 178.167 176.117 -0.196 0.000 1.100 1475 I CA 1.423 62.638 61.300 -0.143 0.000 1.374 1475 I CB -0.221 37.701 38.000 -0.131 0.000 1.057 1475 I HN 0.342 nan 8.210 nan 0.000 0.413 1476 I N -1.295 119.104 120.570 -0.286 0.000 2.703 1476 I HA -0.038 4.131 4.170 -0.000 0.000 0.259 1476 I C 0.190 175.926 176.117 -0.634 0.000 1.151 1476 I CA 0.491 61.476 61.300 -0.525 0.000 1.470 1476 I CB 0.169 37.663 38.000 -0.844 0.000 1.112 1476 I HN -0.069 nan 8.210 nan 0.000 0.437 1477 F N 1.014 120.863 119.950 -0.167 0.000 2.508 1477 F HA 0.424 4.951 4.527 -0.000 0.000 0.325 1477 F C -2.253 173.372 175.800 -0.291 0.000 1.090 1477 F CA -2.693 55.170 58.000 -0.229 0.000 0.945 1477 F CB 0.975 39.837 39.000 -0.230 0.000 1.156 1477 F HN -0.325 nan 8.300 nan 0.000 0.463 1478 P HA 0.078 nan 4.420 nan 0.000 0.269 1478 P C 0.898 177.943 177.300 -0.425 0.000 1.209 1478 P CA -0.003 62.868 63.100 -0.381 0.000 0.776 1478 P CB 0.811 32.052 31.700 -0.765 0.000 0.876 1479 L N 1.702 122.804 121.223 -0.201 0.000 2.127 1479 L HA -0.152 4.188 4.340 -0.000 0.000 0.211 1479 L C 2.119 178.991 176.870 0.003 0.000 1.089 1479 L CA 1.403 56.213 54.840 -0.050 0.000 0.757 1479 L CB -0.615 41.488 42.059 0.073 0.000 0.899 1479 L HN 0.638 nan 8.230 nan 0.000 0.434 1480 W N -0.372 120.966 121.300 0.064 0.000 2.611 1480 W HA -0.093 4.567 4.660 -0.000 0.000 0.251 1480 W C 1.452 177.989 176.519 0.029 0.000 1.265 1480 W CA 0.159 57.533 57.345 0.048 0.000 1.295 1480 W CB -0.756 28.726 29.460 0.037 0.000 1.129 1480 W HN 0.132 nan 8.180 nan 0.000 0.630 1481 K N 0.777 121.012 120.400 -0.275 0.000 2.444 1481 K HA 0.175 4.495 4.320 -0.000 0.000 0.193 1481 K C 0.572 177.079 176.600 -0.156 0.000 1.024 1481 K CA 0.290 56.419 56.287 -0.263 0.000 1.077 1481 K CB 0.096 32.261 32.500 -0.558 0.000 0.833 1481 K HN 0.146 nan 8.250 nan 0.000 0.517 1482 L N 2.103 123.297 121.223 -0.048 0.000 2.346 1482 L HA 0.403 4.742 4.340 -0.000 0.000 0.274 1482 L C -2.264 174.676 176.870 0.118 0.000 1.007 1482 L CA -2.441 52.420 54.840 0.036 0.000 0.818 1482 L CB 1.218 43.353 42.059 0.127 0.000 1.284 1482 L HN -0.123 nan 8.230 nan 0.000 0.424 1483 P HA 0.087 nan 4.420 nan 0.000 0.272 1483 P C -0.025 177.430 177.300 0.258 0.000 1.223 1483 P CA -0.266 62.877 63.100 0.072 0.000 0.784 1483 P CB 0.536 32.142 31.700 -0.155 0.000 0.923 1484 G N 1.374 110.292 108.800 0.197 0.000 2.265 1484 G HA2 0.098 4.058 3.960 -0.000 0.000 0.240 1484 G HA3 0.098 4.058 3.960 -0.000 0.000 0.240 1484 G C -0.803 174.230 174.900 0.222 0.000 1.270 1484 G CA -0.190 45.023 45.100 0.187 0.000 0.901 1484 G HN 0.387 nan 8.290 nan 0.000 0.507 1485 F N 3.659 123.513 119.950 -0.159 0.000 2.394 1485 F HA 0.514 5.041 4.527 -0.000 0.000 0.340 1485 F C -1.567 174.133 175.800 -0.166 0.000 1.105 1485 F CA -2.266 55.494 58.000 -0.399 0.000 1.124 1485 F CB 1.492 39.932 39.000 -0.933 0.000 1.145 1485 F HN 0.300 nan 8.300 nan 0.000 0.505 1486 P HA 0.191 nan 4.420 nan 0.000 0.275 1486 P C -0.751 176.512 177.300 -0.060 0.000 1.227 1486 P CA -0.332 62.602 63.100 -0.276 0.000 0.781 1486 P CB 0.368 31.862 31.700 -0.343 0.000 0.906 1499 V N 1.074 120.900 119.914 -0.147 0.000 2.527 1499 V HA -0.227 3.893 4.120 -0.000 0.000 0.255 1499 V C 1.810 177.787 176.094 -0.195 0.000 1.081 1499 V CA 2.412 64.633 62.300 -0.133 0.000 1.092 1499 V CB -0.501 31.273 31.823 -0.081 0.000 0.673 1499 V HN 0.687 nan 8.190 nan 0.000 0.470 1500 A N -0.263 122.417 122.820 -0.233 0.000 2.810 1500 A HA 0.514 4.834 4.320 -0.000 0.000 0.247 1500 A C 1.411 178.770 177.584 -0.376 0.000 1.576 1500 A CA 0.619 52.504 52.037 -0.254 0.000 1.294 1500 A CB -0.598 18.275 19.000 -0.212 0.000 0.976 1500 A HN 0.508 nan 8.150 nan 0.000 0.631 1501 A N -0.492 122.057 122.820 -0.453 0.000 2.462 1501 A HA 0.326 4.646 4.320 -0.000 0.000 0.261 1501 A C 1.385 178.805 177.584 -0.273 0.000 1.323 1501 A CA -0.007 51.665 52.037 -0.608 0.000 0.913 1501 A CB -0.172 18.316 19.000 -0.854 0.000 1.028 1501 A HN 0.467 nan 8.150 nan 0.000 0.511 1502 K N -0.214 120.054 120.400 -0.220 0.000 2.365 1502 K HA 0.086 4.406 4.320 -0.000 0.000 0.197 1502 K C 1.891 178.381 176.600 -0.183 0.000 1.042 1502 K CA 0.348 56.541 56.287 -0.158 0.000 0.987 1502 K CB 0.019 32.436 32.500 -0.138 0.000 0.779 1502 K HN 0.447 nan 8.250 nan 0.000 0.484 1503 R N 0.747 121.108 120.500 -0.231 0.000 2.120 1503 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 1503 R C 2.133 178.230 176.300 -0.339 0.000 1.123 1503 R CA 1.312 57.238 56.100 -0.290 0.000 0.975 1503 R CB -0.112 30.012 30.300 -0.292 0.000 0.866 1503 R HN 0.119 nan 8.270 nan 0.000 0.446 1504 K N 1.391 121.695 120.400 -0.160 0.000 2.002 1504 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 1504 K C 2.008 178.572 176.600 -0.060 0.000 1.048 1504 K CA 1.470 57.742 56.287 -0.026 0.000 0.930 1504 K CB -0.105 32.531 32.500 0.227 0.000 0.714 1504 K HN 0.093 nan 8.250 nan 0.000 0.438 1505 I N 1.231 121.769 120.570 -0.053 0.000 2.179 1505 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 1505 I C 2.246 178.317 176.117 -0.078 0.000 1.088 1505 I CA 1.554 62.828 61.300 -0.043 0.000 1.357 1505 I CB -0.231 37.746 38.000 -0.038 0.000 1.051 1505 I HN 0.301 nan 8.210 nan 0.000 0.409 1506 E N 0.656 120.776 120.200 -0.134 0.000 2.072 1506 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 1506 E C 2.317 178.798 176.600 -0.197 0.000 0.985 1506 E CA 1.055 57.359 56.400 -0.160 0.000 0.801 1506 E CB -0.068 29.511 29.700 -0.201 0.000 0.750 1506 E HN 0.447 nan 8.360 nan 0.000 0.452 1507 L N 0.926 121.960 121.223 -0.316 0.000 2.093 1507 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 1507 L C 2.330 179.143 176.870 -0.094 0.000 1.085 1507 L CA 0.838 55.440 54.840 -0.398 0.000 0.755 1507 L CB -0.437 41.081 42.059 -0.902 0.000 0.904 1507 L HN 0.159 nan 8.230 nan 0.000 0.435 1508 N N -0.068 118.602 118.700 -0.051 0.000 2.069 1508 N HA -0.188 4.552 4.740 -0.000 0.000 0.191 1508 N C 1.935 177.484 175.510 0.066 0.000 1.031 1508 N CA 1.824 54.908 53.050 0.056 0.000 0.852 1508 N CB -0.010 38.511 38.487 0.056 0.000 1.018 1508 N HN 0.092 nan 8.380 nan 0.000 0.423 1509 S N -0.900 114.818 115.700 0.030 0.000 2.368 1509 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 1509 S C 1.624 176.256 174.600 0.052 0.000 1.030 1509 S CA 1.067 59.285 58.200 0.030 0.000 0.999 1509 S CB -0.655 62.550 63.200 0.009 0.000 0.844 1509 S HN 0.512 nan 8.310 nan 0.000 0.459 1510 Y N 2.330 122.603 120.300 -0.046 0.000 2.081 1510 Y HA -0.195 4.355 4.550 -0.000 0.000 0.280 1510 Y C 1.954 177.900 175.900 0.077 0.000 1.163 1510 Y CA 1.518 59.613 58.100 -0.009 0.000 1.135 1510 Y CB -0.472 37.945 38.460 -0.071 0.000 0.970 1510 Y HN 0.148 nan 8.280 nan 0.000 0.498 1511 L N -0.511 120.838 121.223 0.211 0.000 1.994 1511 L HA -0.283 4.057 4.340 -0.000 0.000 0.208 1511 L C 2.532 179.441 176.870 0.065 0.000 1.071 1511 L CA 1.629 56.593 54.840 0.205 0.000 0.745 1511 L CB -0.785 41.494 42.059 0.366 0.000 0.892 1511 L HN 0.214 nan 8.230 nan 0.000 0.431 1512 Q N -0.011 119.817 119.800 0.047 0.000 2.096 1512 Q HA -0.198 4.142 4.340 -0.000 0.000 0.208 1512 Q C 2.435 178.412 176.000 -0.038 0.000 0.993 1512 Q CA 2.241 58.048 55.803 0.006 0.000 0.862 1512 Q CB -0.462 28.282 28.738 0.010 0.000 0.915 1512 Q HN 0.383 nan 8.270 nan 0.000 0.416 1513 S N 0.060 115.714 115.700 -0.076 0.000 2.356 1513 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 1513 S C 1.737 176.248 174.600 -0.149 0.000 1.032 1513 S CA 0.948 59.083 58.200 -0.108 0.000 1.005 1513 S CB -0.467 62.657 63.200 -0.127 0.000 0.867 1513 S HN 0.266 nan 8.310 nan 0.000 0.449 1514 L N 1.818 122.895 121.223 -0.243 0.000 2.064 1514 L HA -0.145 4.195 4.340 -0.000 0.000 0.216 1514 L C 2.034 178.858 176.870 -0.077 0.000 1.077 1514 L CA 1.770 56.494 54.840 -0.194 0.000 0.766 1514 L CB -0.617 41.333 42.059 -0.182 0.000 0.890 1514 L HN 0.259 nan 8.230 nan 0.000 0.435 1515 M N -1.258 118.317 119.600 -0.042 0.000 2.549 1515 M HA -0.085 4.395 4.480 -0.000 0.000 0.260 1515 M C 1.293 177.557 176.300 -0.060 0.000 1.076 1515 M CA 0.941 56.216 55.300 -0.042 0.000 1.090 1515 M CB -1.261 31.312 32.600 -0.044 0.000 1.418 1515 M HN 0.313 nan 8.290 nan 0.000 0.486 1516 N N 0.221 118.884 118.700 -0.062 0.000 2.230 1516 N HA 0.233 4.973 4.740 -0.000 0.000 0.202 1516 N C 0.175 175.653 175.510 -0.055 0.000 1.119 1516 N CA 0.064 53.083 53.050 -0.053 0.000 0.851 1516 N CB 0.586 39.048 38.487 -0.042 0.000 0.990 1516 N HN 0.199 nan 8.380 nan 0.000 0.497 1517 A N 0.787 123.562 122.820 -0.076 0.000 2.313 1517 A HA 0.418 4.738 4.320 -0.000 0.000 0.261 1517 A C 0.780 178.312 177.584 -0.088 0.000 1.090 1517 A CA -0.418 51.564 52.037 -0.091 0.000 0.807 1517 A CB 0.186 19.100 19.000 -0.144 0.000 1.055 1517 A HN 0.277 nan 8.150 nan 0.000 0.492 1518 S N 0.067 115.713 115.700 -0.090 0.000 2.566 1518 S HA 0.077 4.547 4.470 -0.000 0.000 0.280 1518 S C 1.029 175.573 174.600 -0.094 0.000 1.343 1518 S CA 0.341 58.498 58.200 -0.071 0.000 1.036 1518 S CB 0.149 63.319 63.200 -0.050 0.000 0.866 1518 S HN 0.699 nan 8.310 nan 0.000 0.526 1519 T N 1.444 115.965 114.554 -0.056 0.000 2.849 1519 T HA -0.139 4.211 4.350 -0.000 0.000 0.270 1519 T C 1.407 176.090 174.700 -0.028 0.000 1.066 1519 T CA 1.613 63.688 62.100 -0.043 0.000 1.130 1519 T CB -0.655 68.199 68.868 -0.022 0.000 0.864 1519 T HN 0.914 nan 8.240 nan 0.000 0.481 1520 D N 1.029 121.408 120.400 -0.036 0.000 2.269 1520 D HA -0.038 4.602 4.640 -0.000 0.000 0.208 1520 D C 1.876 178.142 176.300 -0.057 0.000 0.963 1520 D CA 0.473 54.487 54.000 0.023 0.000 0.864 1520 D CB -0.571 40.286 40.800 0.095 0.000 0.936 1520 D HN 0.338 nan 8.370 nan 0.000 0.505 1521 V N 1.003 120.719 119.914 -0.331 0.000 2.436 1521 V HA 0.079 4.199 4.120 -0.000 0.000 0.240 1521 V C 2.756 178.784 176.094 -0.110 0.000 1.040 1521 V CA 1.200 63.205 62.300 -0.492 0.000 1.052 1521 V CB -0.697 30.681 31.823 -0.742 0.000 0.707 1521 V HN 0.319 nan 8.190 nan 0.000 0.469 1522 A N -0.301 122.469 122.820 -0.083 0.000 1.978 1522 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 1522 A C 1.792 179.437 177.584 0.101 0.000 1.170 1522 A CA 1.796 53.832 52.037 -0.002 0.000 0.636 1522 A CB -0.320 18.644 19.000 -0.060 0.000 0.810 1522 A HN 0.640 nan 8.150 nan 0.000 0.448 1523 E N -0.781 119.487 120.200 0.114 0.000 2.585 1523 E HA 0.177 4.527 4.350 -0.000 0.000 0.206 1523 E C 0.105 176.945 176.600 0.401 0.000 1.007 1523 E CA -0.390 56.170 56.400 0.266 0.000 1.028 1523 E CB 0.180 29.922 29.700 0.070 0.000 1.087 1523 E HN 0.754 nan 8.360 nan 0.000 0.455 1524 C N -0.996 118.496 119.300 0.320 0.000 2.480 1524 C HA 0.309 4.769 4.460 -0.000 0.000 0.358 1524 C C 1.564 176.668 174.990 0.190 0.000 1.309 1524 C CA -0.638 58.533 59.018 0.256 0.000 2.465 1524 C CB 1.144 29.058 27.740 0.290 0.000 2.379 1524 C HN 0.212 nan 8.230 nan 0.000 0.642 1525 D N 0.121 120.579 120.400 0.096 0.000 2.178 1525 D HA -0.063 4.577 4.640 -0.000 0.000 0.202 1525 D C 2.013 178.302 176.300 -0.018 0.000 0.974 1525 D CA 1.062 55.063 54.000 0.002 0.000 0.841 1525 D CB -0.184 40.605 40.800 -0.018 0.000 0.953 1525 D HN 0.646 nan 8.370 nan 0.000 0.478 1526 L N 0.100 121.334 121.223 0.018 0.000 2.017 1526 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 1526 L C 2.456 179.340 176.870 0.025 0.000 1.073 1526 L CA 0.771 55.612 54.840 0.002 0.000 0.745 1526 L CB -0.375 41.691 42.059 0.012 0.000 0.894 1526 L HN -0.030 nan 8.230 nan 0.000 0.432 1527 V N -0.875 119.088 119.914 0.083 0.000 2.307 1527 V HA -0.352 3.768 4.120 -0.000 0.000 0.245 1527 V C 2.663 178.831 176.094 0.124 0.000 1.045 1527 V CA 1.832 64.209 62.300 0.127 0.000 1.024 1527 V CB -0.427 31.586 31.823 0.318 0.000 0.651 1527 V HN 0.673 nan 8.190 nan 0.000 0.449 1528 C N 0.243 119.473 119.300 -0.116 0.000 2.398 1528 C HA -0.241 4.219 4.460 -0.000 0.000 0.276 1528 C C 3.019 177.942 174.990 -0.111 0.000 1.222 1528 C CA 2.321 60.989 59.018 -0.584 0.000 1.746 1528 C CB -1.260 25.849 27.740 -1.052 0.000 2.039 1528 C HN 0.650 nan 8.230 nan 0.000 0.470 1529 T N 0.082 114.615 114.554 -0.036 0.000 2.788 1529 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 1529 T C 1.422 176.167 174.700 0.074 0.000 1.044 1529 T CA 1.747 63.883 62.100 0.059 0.000 1.139 1529 T CB -0.585 68.280 68.868 -0.004 0.000 0.867 1529 T HN 0.653 nan 8.240 nan 0.000 0.454 1530 F N 1.055 120.919 119.950 -0.144 0.000 2.202 1530 F HA -0.068 4.459 4.527 -0.000 0.000 0.301 1530 F C 1.388 177.059 175.800 -0.216 0.000 1.082 1530 F CA 1.223 59.103 58.000 -0.200 0.000 1.313 1530 F CB -0.439 38.279 39.000 -0.471 0.000 1.024 1530 F HN 0.182 nan 8.300 nan 0.000 0.495 1531 F N -1.848 118.205 119.950 0.171 0.000 2.789 1531 F HA 0.063 4.590 4.527 -0.000 0.000 0.300 1531 F C 0.840 176.628 175.800 -0.021 0.000 1.132 1531 F CA -0.082 57.959 58.000 0.068 0.000 1.404 1531 F CB -0.645 38.454 39.000 0.165 0.000 1.114 1531 F HN -0.141 nan 8.300 nan 0.000 0.584 1532 H N 2.381 121.462 119.070 0.020 0.000 2.803 1532 H HA 0.161 4.717 4.556 -0.000 0.000 0.330 1532 H C -2.366 172.907 175.328 -0.090 0.000 1.057 1532 H CA -2.042 53.932 56.048 -0.122 0.000 1.458 1532 H CB 0.684 30.256 29.762 -0.318 0.000 1.470 1532 H HN -0.212 nan 8.280 nan 0.000 0.560 1533 P HA -0.020 nan 4.420 nan 0.000 0.263 1533 P C -0.421 176.856 177.300 -0.039 0.000 1.195 1533 P CA 0.438 63.418 63.100 -0.199 0.000 0.762 1533 P CB 0.468 31.998 31.700 -0.284 0.000 0.799 1534 L N 2.956 124.214 121.223 0.058 0.000 2.578 1534 L HA 0.361 4.701 4.340 -0.000 0.000 0.259 1534 L C 2.138 179.069 176.870 0.103 0.000 1.082 1534 L CA -1.025 53.886 54.840 0.117 0.000 0.843 1534 L CB -0.057 42.090 42.059 0.146 0.000 1.535 1534 L HN 0.281 nan 8.230 nan 0.000 0.510 1535 L N -0.538 120.749 121.223 0.107 0.000 2.114 1535 L HA -0.358 3.982 4.340 -0.000 0.000 0.245 1535 L C 2.420 179.343 176.870 0.088 0.000 1.114 1535 L CA 2.221 57.114 54.840 0.089 0.000 0.843 1535 L CB -1.333 40.777 42.059 0.085 0.000 0.945 1535 L HN 0.603 nan 8.230 nan 0.000 0.446 1536 R N 0.490 121.051 120.500 0.100 0.000 2.117 1536 R HA -0.135 4.205 4.340 -0.000 0.000 0.243 1536 R C 1.828 178.248 176.300 0.201 0.000 1.143 1536 R CA 1.698 57.859 56.100 0.101 0.000 0.968 1536 R CB -1.199 29.166 30.300 0.107 0.000 0.863 1536 R HN 0.584 nan 8.270 nan 0.000 0.444 1537 D N 1.439 121.984 120.400 0.242 0.000 2.310 1537 D HA -0.091 4.549 4.640 -0.000 0.000 0.212 1537 D C -0.029 176.377 176.300 0.176 0.000 0.965 1537 D CA 0.711 54.875 54.000 0.274 0.000 0.879 1537 D CB -0.129 40.744 40.800 0.122 0.000 0.921 1537 D HN 0.456 nan 8.370 nan 0.000 0.510 1538 E N 2.160 122.430 120.200 0.117 0.000 1.774 1538 E HA 0.033 4.383 4.350 -0.000 0.000 0.265 1538 E C 0.295 176.948 176.600 0.088 0.000 1.207 1538 E CA -0.222 56.225 56.400 0.078 0.000 1.054 1538 E CB 0.225 29.956 29.700 0.052 0.000 1.074 1538 E HN -0.064 nan 8.360 nan 0.000 0.433 1539 K N 0.000 120.469 120.400 0.115 0.000 2.780 1539 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1539 K CA 0.000 56.363 56.287 0.127 0.000 0.838 1539 K CB 0.000 32.552 32.500 0.086 0.000 1.064 1539 K HN 0.000 nan 8.250 nan 0.000 0.543