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 1bos_1_D DATA FIRST_RESID 1401 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 1401 T HA 0.000 nan 4.350 nan 0.000 0.000 1401 T C 0.000 174.691 174.700 -0.015 0.000 0.000 1401 T CA 0.000 62.095 62.100 -0.009 0.000 0.000 1401 T CB 0.000 68.863 68.868 -0.008 0.000 0.000 1402 P HA 0.319 nan 4.420 nan 0.000 0.271 1402 P C -0.662 176.618 177.300 -0.033 0.000 1.218 1402 P CA -0.246 62.842 63.100 -0.020 0.000 0.780 1402 P CB 0.540 32.232 31.700 -0.014 0.000 0.901 1403 D N 0.609 120.987 120.400 -0.038 0.000 2.449 1403 D HA -0.007 4.633 4.640 -0.000 0.000 0.236 1403 D C 0.945 177.211 176.300 -0.058 0.000 1.149 1403 D CA -0.055 53.912 54.000 -0.054 0.000 0.878 1403 D CB 0.517 41.286 40.800 -0.051 0.000 1.198 1403 D HN 0.395 nan 8.370 nan 0.000 0.446 1404 c N 1.735 120.286 118.600 -0.082 0.000 2.485 1404 c HA 0.372 4.942 4.570 -0.000 0.000 0.445 1404 c C -0.213 173.821 174.090 -0.093 0.000 1.404 1404 c CA 0.336 56.615 56.329 -0.083 0.000 2.577 1404 c CB 0.030 42.479 42.510 -0.102 0.000 2.780 1404 c HN 0.499 nan 8.230 nan 0.000 0.574 1405 V N 0.060 119.899 119.914 -0.125 0.000 3.087 1405 V HA 0.717 4.837 4.120 -0.000 0.000 0.306 1405 V C -0.855 175.161 176.094 -0.130 0.000 1.187 1405 V CA -0.147 62.081 62.300 -0.119 0.000 0.999 1405 V CB 1.150 32.891 31.823 -0.136 0.000 1.049 1405 V HN 0.313 nan 8.190 nan 0.000 0.431 1406 T N 1.428 115.920 114.554 -0.103 0.000 2.886 1406 T HA 0.956 5.306 4.350 -0.000 0.000 0.292 1406 T C 0.079 174.730 174.700 -0.082 0.000 1.012 1406 T CA 0.094 62.135 62.100 -0.098 0.000 0.982 1406 T CB 1.571 70.394 68.868 -0.074 0.000 1.018 1406 T HN 1.767 nan 8.240 nan 0.000 0.451 1407 G N 1.773 110.525 108.800 -0.080 0.000 2.317 1407 G HA2 0.378 4.337 3.960 -0.000 0.000 0.293 1407 G HA3 0.378 4.337 3.960 -0.000 0.000 0.293 1407 G C -1.906 172.962 174.900 -0.053 0.000 1.287 1407 G CA -0.956 44.108 45.100 -0.060 0.000 0.850 1407 G HN 0.614 nan 8.290 nan 0.000 0.515 1408 K N -0.383 119.996 120.400 -0.036 0.000 2.098 1408 K HA 0.545 4.865 4.320 -0.000 0.000 0.257 1408 K C -0.077 176.503 176.600 -0.034 0.000 0.999 1408 K CA -0.635 55.640 56.287 -0.020 0.000 0.924 1408 K CB 2.217 34.716 32.500 -0.003 0.000 1.028 1408 K HN 0.225 nan 8.250 nan 0.000 0.466 1409 V N 2.949 122.852 119.914 -0.017 0.000 2.446 1409 V HA -0.048 4.072 4.120 -0.000 0.000 0.276 1409 V C 1.678 177.752 176.094 -0.034 0.000 1.030 1409 V CA 0.452 62.729 62.300 -0.038 0.000 1.033 1409 V CB 0.551 32.383 31.823 0.016 0.000 0.993 1409 V HN 0.863 nan 8.190 nan 0.000 0.477 1410 E N 4.587 124.735 120.200 -0.088 0.000 2.047 1410 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 1410 E C -0.043 176.604 176.600 0.080 0.000 0.987 1410 E CA 1.196 57.583 56.400 -0.022 0.000 0.799 1410 E CB 0.313 29.983 29.700 -0.050 0.000 0.752 1410 E HN 0.824 nan 8.360 nan 0.000 0.449 1411 Y N -2.174 118.124 120.300 -0.003 0.000 2.656 1411 Y HA 0.474 5.024 4.550 -0.000 0.000 0.334 1411 Y C -0.849 175.030 175.900 -0.035 0.000 1.179 1411 Y CA -1.008 57.086 58.100 -0.009 0.000 1.050 1411 Y CB 0.941 39.391 38.460 -0.018 0.000 1.308 1411 Y HN -0.155 nan 8.280 nan 0.000 0.456 1412 T N -0.525 114.111 114.554 0.136 0.000 2.924 1412 T HA 0.699 5.049 4.350 -0.000 0.000 0.291 1412 T C -1.344 173.298 174.700 -0.097 0.000 1.045 1412 T CA -0.990 61.051 62.100 -0.100 0.000 1.015 1412 T CB 2.385 71.186 68.868 -0.110 0.000 1.103 1412 T HN 0.926 nan 8.240 nan 0.000 0.496 1413 K N 1.057 121.246 120.400 -0.352 0.000 2.513 1413 K HA 0.391 4.711 4.320 -0.000 0.000 0.251 1413 K C -1.973 174.479 176.600 -0.247 0.000 0.939 1413 K CA -0.882 55.307 56.287 -0.162 0.000 0.793 1413 K CB 2.178 34.672 32.500 -0.011 0.000 1.241 1413 K HN 0.759 nan 8.250 nan 0.000 0.431 1414 Y N 3.696 123.946 120.300 -0.084 0.000 2.336 1414 Y HA 0.287 4.837 4.550 -0.000 0.000 0.335 1414 Y C -0.349 175.574 175.900 0.039 0.000 1.046 1414 Y CA 0.033 58.182 58.100 0.081 0.000 1.198 1414 Y CB 0.796 39.336 38.460 0.134 0.000 1.182 1414 Y HN 0.597 nan 8.280 nan 0.000 0.502 1415 N N 3.581 122.166 118.700 -0.192 0.000 2.472 1415 N HA 0.055 4.795 4.740 -0.000 0.000 0.289 1415 N C 0.284 175.781 175.510 -0.023 0.000 1.156 1415 N CA -0.392 52.613 53.050 -0.075 0.000 0.940 1415 N CB 1.345 39.770 38.487 -0.105 0.000 1.200 1415 N HN 0.786 nan 8.380 nan 0.000 0.511 1416 D N -0.287 120.128 120.400 0.026 0.000 2.263 1416 D HA -0.152 4.488 4.640 -0.000 0.000 0.208 1416 D C 0.174 176.507 176.300 0.054 0.000 0.971 1416 D CA 1.084 55.120 54.000 0.060 0.000 0.867 1416 D CB 0.126 40.948 40.800 0.038 0.000 0.929 1416 D HN 0.555 nan 8.370 nan 0.000 0.492 1417 D N -1.044 119.366 120.400 0.017 0.000 2.395 1417 D HA 0.005 4.645 4.640 -0.000 0.000 0.226 1417 D C -0.101 176.242 176.300 0.072 0.000 1.146 1417 D CA -0.077 53.952 54.000 0.047 0.000 0.830 1417 D CB -0.218 40.596 40.800 0.024 0.000 0.958 1417 D HN 0.055 nan 8.370 nan 0.000 0.501 1418 D N 0.000 120.391 120.400 -0.015 0.000 3.059 1418 D HA -0.178 4.462 4.640 -0.000 0.000 0.220 1418 D C 0.278 176.489 176.300 -0.149 0.000 1.169 1418 D CA 1.499 55.401 54.000 -0.163 0.000 0.902 1418 D CB -2.007 38.862 40.800 0.116 0.000 1.116 1418 D HN 0.591 nan 8.370 nan 0.000 0.417 1419 T N -2.442 112.073 114.554 -0.064 0.000 2.788 1419 T HA 0.552 4.902 4.350 -0.000 0.000 0.280 1419 T C -0.059 174.644 174.700 0.006 0.000 0.984 1419 T CA -0.735 61.409 62.100 0.073 0.000 0.972 1419 T CB 1.715 70.697 68.868 0.190 0.000 1.039 1419 T HN 0.052 nan 8.240 nan 0.000 0.530 1420 F N 0.157 120.086 119.950 -0.035 0.000 2.547 1420 F HA 0.517 5.044 4.527 -0.000 0.000 0.316 1420 F C -0.305 175.571 175.800 0.126 0.000 1.121 1420 F CA -0.527 57.457 58.000 -0.027 0.000 0.911 1420 F CB 2.099 41.093 39.000 -0.010 0.000 1.179 1420 F HN 0.733 nan 8.300 nan 0.000 0.443 1421 T N 4.971 119.443 114.554 -0.137 0.000 2.902 1421 T HA 0.667 5.017 4.350 -0.000 0.000 0.283 1421 T C -1.221 173.407 174.700 -0.120 0.000 1.009 1421 T CA -0.515 61.589 62.100 0.007 0.000 1.051 1421 T CB 1.761 70.648 68.868 0.031 0.000 0.999 1421 T HN 0.433 nan 8.240 nan 0.000 0.474 1422 V N 2.373 122.286 119.914 -0.002 0.000 2.876 1422 V HA 0.708 4.827 4.120 -0.000 0.000 0.312 1422 V C -1.122 174.813 176.094 -0.264 0.000 1.085 1422 V CA -0.920 61.311 62.300 -0.115 0.000 0.945 1422 V CB 2.361 34.217 31.823 0.055 0.000 1.017 1422 V HN 0.792 nan 8.190 nan 0.000 0.428 1423 K N 3.988 124.090 120.400 -0.497 0.000 2.394 1423 K HA 0.767 5.087 4.320 -0.000 0.000 0.260 1423 K C -1.866 174.536 176.600 -0.331 0.000 0.967 1423 K CA -0.297 55.686 56.287 -0.506 0.000 0.855 1423 K CB 1.739 33.652 32.500 -0.978 0.000 1.101 1423 K HN 0.412 nan 8.250 nan 0.000 0.433 1424 V N 4.489 124.264 119.914 -0.232 0.000 2.638 1424 V HA 0.705 4.825 4.120 -0.000 0.000 0.306 1424 V C 0.740 176.750 176.094 -0.139 0.000 1.052 1424 V CA 0.151 62.343 62.300 -0.179 0.000 0.885 1424 V CB 0.951 32.653 31.823 -0.200 0.000 0.999 1424 V HN 1.064 nan 8.190 nan 0.000 0.424 1425 G N 4.475 113.215 108.800 -0.100 0.000 2.561 1425 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.289 1425 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.289 1425 G C 0.424 175.288 174.900 -0.060 0.000 1.169 1425 G CA 0.632 45.689 45.100 -0.072 0.000 0.980 1425 G HN 1.018 nan 8.290 nan 0.000 0.550 1426 D N 0.557 120.927 120.400 -0.050 0.000 2.431 1426 D HA 0.217 4.857 4.640 -0.000 0.000 0.213 1426 D C 0.292 176.575 176.300 -0.027 0.000 1.130 1426 D CA 0.209 54.192 54.000 -0.028 0.000 0.834 1426 D CB 0.337 41.129 40.800 -0.014 0.000 0.985 1426 D HN 0.322 nan 8.370 nan 0.000 0.504 1427 K N 0.947 121.314 120.400 -0.055 0.000 2.203 1427 K HA 0.386 4.706 4.320 -0.000 0.000 0.251 1427 K C -0.530 176.029 176.600 -0.069 0.000 0.944 1427 K CA -0.527 55.731 56.287 -0.047 0.000 0.829 1427 K CB 2.553 35.013 32.500 -0.067 0.000 1.125 1427 K HN 0.079 nan 8.250 nan 0.000 0.430 1428 E N 3.307 123.494 120.200 -0.022 0.000 2.129 1428 E HA 0.390 4.740 4.350 -0.000 0.000 0.268 1428 E C -1.010 175.618 176.600 0.047 0.000 0.900 1428 E CA -0.399 55.992 56.400 -0.014 0.000 0.755 1428 E CB 0.726 30.454 29.700 0.047 0.000 1.117 1428 E HN 0.374 nan 8.360 nan 0.000 0.410 1429 L N 3.834 125.101 121.223 0.072 0.000 2.283 1429 L HA 0.649 4.989 4.340 -0.000 0.000 0.259 1429 L C -0.637 176.476 176.870 0.405 0.000 1.027 1429 L CA -1.208 53.754 54.840 0.204 0.000 0.828 1429 L CB 1.318 43.429 42.059 0.086 0.000 1.380 1429 L HN 0.508 nan 8.230 nan 0.000 0.425 1430 F N -1.497 118.607 119.950 0.257 0.000 2.620 1430 F HA 0.873 5.399 4.527 -0.000 0.000 0.320 1430 F C -0.551 175.162 175.800 -0.145 0.000 1.069 1430 F CA -0.759 57.322 58.000 0.135 0.000 0.953 1430 F CB 1.946 40.971 39.000 0.042 0.000 1.322 1430 F HN 0.345 nan 8.300 nan 0.000 0.479 1431 T N 0.801 115.123 114.554 -0.387 0.000 2.909 1431 T HA 0.317 4.667 4.350 -0.000 0.000 0.299 1431 T C -0.198 174.423 174.700 -0.133 0.000 1.073 1431 T CA -0.550 61.112 62.100 -0.730 0.000 0.999 1431 T CB 1.103 69.335 68.868 -1.060 0.000 1.098 1431 T HN 0.915 nan 8.240 nan 0.000 0.477 1432 N N 2.467 121.096 118.700 -0.119 0.000 2.236 1432 N HA 0.053 4.793 4.740 -0.000 0.000 0.196 1432 N C -0.150 175.409 175.510 0.081 0.000 1.114 1432 N CA -0.342 52.763 53.050 0.092 0.000 0.859 1432 N CB 0.173 38.723 38.487 0.104 0.000 0.982 1432 N HN 0.312 nan 8.380 nan 0.000 0.493 1433 R N 0.853 121.350 120.500 -0.006 0.000 2.242 1433 R HA 0.064 4.404 4.340 -0.000 0.000 0.334 1433 R C 0.234 176.645 176.300 0.184 0.000 1.071 1433 R CA -0.480 55.635 56.100 0.026 0.000 0.922 1433 R CB -0.177 30.099 30.300 -0.039 0.000 1.023 1433 R HN 0.229 nan 8.270 nan 0.000 0.458 1434 W N 1.885 123.154 121.300 -0.052 0.000 2.374 1434 W HA -0.092 4.568 4.660 0.000 0.000 0.288 1434 W C 1.346 177.825 176.519 -0.066 0.000 1.218 1434 W CA 0.244 57.559 57.345 -0.051 0.000 1.245 1434 W CB -0.602 28.848 29.460 -0.016 0.000 1.126 1434 W HN 0.502 nan 8.180 nan 0.000 0.545 1435 N N 0.292 119.093 118.700 0.168 0.000 2.192 1435 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 1435 N C 1.759 177.292 175.510 0.039 0.000 1.013 1435 N CA 1.305 54.402 53.050 0.079 0.000 0.863 1435 N CB -0.957 37.565 38.487 0.057 0.000 0.990 1435 N HN 0.204 nan 8.380 nan 0.000 0.430 1436 L N 0.900 122.149 121.223 0.044 0.000 2.376 1436 L HA -0.085 4.255 4.340 -0.000 0.000 0.219 1436 L C 2.193 179.026 176.870 -0.063 0.000 1.133 1436 L CA 0.483 55.360 54.840 0.062 0.000 0.816 1436 L CB -0.197 41.929 42.059 0.112 0.000 0.933 1436 L HN 0.205 nan 8.230 nan 0.000 0.449 1437 Q N -0.164 119.469 119.800 -0.279 0.000 1.975 1437 Q HA -0.214 4.125 4.340 -0.000 0.000 0.205 1437 Q C 2.407 178.167 176.000 -0.401 0.000 0.990 1437 Q CA 2.198 57.548 55.803 -0.755 0.000 0.845 1437 Q CB -0.266 28.030 28.738 -0.736 0.000 0.913 1437 Q HN 0.576 nan 8.270 nan 0.000 0.420 1438 S N 0.572 116.155 115.700 -0.195 0.000 2.453 1438 S HA -0.038 4.431 4.470 -0.000 0.000 0.231 1438 S C 1.974 176.538 174.600 -0.060 0.000 1.005 1438 S CA 0.591 58.731 58.200 -0.099 0.000 0.949 1438 S CB -0.364 62.792 63.200 -0.074 0.000 0.774 1438 S HN 0.230 nan 8.310 nan 0.000 0.510 1439 L N 0.503 121.691 121.223 -0.059 0.000 2.056 1439 L HA 0.028 4.368 4.340 -0.000 0.000 0.207 1439 L C 2.567 179.462 176.870 0.041 0.000 1.078 1439 L CA 1.124 55.898 54.840 -0.109 0.000 0.749 1439 L CB -0.656 41.321 42.059 -0.138 0.000 0.901 1439 L HN 0.308 nan 8.230 nan 0.000 0.433 1440 L N -0.647 120.703 121.223 0.212 0.000 2.109 1440 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 1440 L C 2.506 179.538 176.870 0.270 0.000 1.086 1440 L CA 0.618 55.668 54.840 0.350 0.000 0.760 1440 L CB -0.286 42.039 42.059 0.444 0.000 0.910 1440 L HN 0.226 nan 8.230 nan 0.000 0.437 1441 L N -0.907 120.442 121.223 0.209 0.000 2.093 1441 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 1441 L C 2.542 179.481 176.870 0.116 0.000 1.085 1441 L CA 1.520 56.478 54.840 0.196 0.000 0.755 1441 L CB -0.266 41.897 42.059 0.173 0.000 0.904 1441 L HN 0.074 nan 8.230 nan 0.000 0.435 1442 S N -0.373 115.364 115.700 0.061 0.000 2.383 1442 S HA -0.098 4.371 4.470 -0.000 0.000 0.227 1442 S C 2.086 176.712 174.600 0.045 0.000 1.026 1442 S CA 0.967 59.181 58.200 0.023 0.000 0.981 1442 S CB -0.462 62.715 63.200 -0.038 0.000 0.818 1442 S HN 0.630 nan 8.310 nan 0.000 0.472 1443 A N 1.222 124.097 122.820 0.091 0.000 1.930 1443 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 1443 A C 2.103 179.761 177.584 0.123 0.000 1.175 1443 A CA 1.524 53.651 52.037 0.151 0.000 0.627 1443 A CB -0.570 18.627 19.000 0.328 0.000 0.815 1443 A HN 0.552 nan 8.150 nan 0.000 0.443 1444 Q N -0.310 119.566 119.800 0.126 0.000 2.016 1444 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 1444 Q C 2.003 178.049 176.000 0.077 0.000 0.978 1444 Q CA 1.575 57.438 55.803 0.101 0.000 0.833 1444 Q CB -0.237 28.573 28.738 0.120 0.000 0.895 1444 Q HN 0.665 nan 8.270 nan 0.000 0.427 1445 I N 0.937 121.551 120.570 0.073 0.000 2.194 1445 I HA -0.263 3.907 4.170 -0.000 0.000 0.246 1445 I C 2.189 178.332 176.117 0.043 0.000 1.093 1445 I CA 1.785 63.117 61.300 0.053 0.000 1.355 1445 I CB -0.316 37.712 38.000 0.046 0.000 1.046 1445 I HN 0.413 nan 8.210 nan 0.000 0.413 1446 T N -2.004 112.576 114.554 0.042 0.000 3.144 1446 T HA 0.301 4.651 4.350 -0.000 0.000 0.249 1446 T C 1.339 176.061 174.700 0.037 0.000 1.089 1446 T CA 0.276 62.395 62.100 0.033 0.000 0.989 1446 T CB 0.201 69.084 68.868 0.025 0.000 0.992 1446 T HN 0.555 nan 8.240 nan 0.000 0.540 1447 G N 1.903 110.730 108.800 0.045 0.000 2.221 1447 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.265 1447 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.265 1447 G C 0.003 174.930 174.900 0.045 0.000 1.041 1447 G CA 0.285 45.409 45.100 0.040 0.000 0.807 1447 G HN 0.602 nan 8.290 nan 0.000 0.502 1448 M N 0.165 119.805 119.600 0.066 0.000 2.198 1448 M HA 0.352 4.832 4.480 -0.000 0.000 0.315 1448 M C 0.771 177.107 176.300 0.060 0.000 1.134 1448 M CA 0.394 55.741 55.300 0.078 0.000 1.171 1448 M CB 0.520 33.202 32.600 0.137 0.000 1.413 1448 M HN 0.107 nan 8.290 nan 0.000 0.467 1449 T N 2.076 116.657 114.554 0.044 0.000 2.767 1449 T HA 0.507 4.857 4.350 -0.000 0.000 0.288 1449 T C -0.397 174.294 174.700 -0.015 0.000 0.963 1449 T CA -0.801 61.303 62.100 0.007 0.000 1.019 1449 T CB 0.597 69.464 68.868 -0.002 0.000 0.923 1449 T HN 0.531 nan 8.240 nan 0.000 0.468 1450 V N 1.205 121.076 119.914 -0.071 0.000 2.715 1450 V HA 0.841 4.960 4.120 -0.000 0.000 0.310 1450 V C -0.222 175.759 176.094 -0.189 0.000 1.054 1450 V CA -0.719 61.478 62.300 -0.172 0.000 0.928 1450 V CB 2.001 33.677 31.823 -0.245 0.000 1.007 1450 V HN 0.759 nan 8.190 nan 0.000 0.437 1451 T N 5.263 119.684 114.554 -0.222 0.000 2.786 1451 T HA 0.647 4.997 4.350 -0.000 0.000 0.283 1451 T C -0.286 174.266 174.700 -0.247 0.000 0.992 1451 T CA -0.047 61.937 62.100 -0.193 0.000 0.954 1451 T CB 0.862 69.650 68.868 -0.134 0.000 0.934 1451 T HN 0.639 nan 8.240 nan 0.000 0.440 1452 I N 3.569 123.977 120.570 -0.270 0.000 2.336 1452 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 1452 I C 0.215 176.214 176.117 -0.197 0.000 0.991 1452 I CA -0.729 60.376 61.300 -0.324 0.000 1.227 1452 I CB 1.272 38.936 38.000 -0.560 0.000 1.366 1452 I HN 0.316 nan 8.210 nan 0.000 0.466 1453 K N 4.337 124.665 120.400 -0.121 0.000 2.265 1453 K HA 0.635 4.955 4.320 -0.000 0.000 0.267 1453 K C -0.522 176.061 176.600 -0.029 0.000 0.994 1453 K CA -0.431 55.816 56.287 -0.067 0.000 0.860 1453 K CB 1.962 34.435 32.500 -0.044 0.000 1.099 1453 K HN 0.529 nan 8.250 nan 0.000 0.448 1454 T N 1.093 115.627 114.554 -0.034 0.000 2.977 1454 T HA 0.171 4.521 4.350 -0.000 0.000 0.345 1454 T C -0.322 174.365 174.700 -0.021 0.000 1.562 1454 T CA -0.691 61.400 62.100 -0.016 0.000 1.090 1454 T CB 1.051 69.915 68.868 -0.007 0.000 1.383 1454 T HN 0.651 nan 8.240 nan 0.000 0.484 1455 N N 1.350 120.045 118.700 -0.008 0.000 2.416 1455 N HA 0.219 4.959 4.740 -0.000 0.000 0.177 1455 N C 0.912 176.436 175.510 0.023 0.000 1.036 1455 N CA 0.466 53.521 53.050 0.009 0.000 0.901 1455 N CB 0.235 38.734 38.487 0.019 0.000 0.976 1455 N HN 0.606 nan 8.380 nan 0.000 0.444 1456 A N 0.551 123.362 122.820 -0.014 0.000 3.168 1456 A HA 0.186 4.506 4.320 -0.000 0.000 0.260 1456 A C -0.053 177.371 177.584 -0.268 0.000 1.598 1456 A CA -0.343 51.648 52.037 -0.076 0.000 1.285 1456 A CB -0.621 18.316 19.000 -0.105 0.000 1.149 1456 A HN 0.397 nan 8.150 nan 0.000 0.630 1457 c N 3.138 121.693 118.600 -0.076 0.000 2.756 1457 c HA 0.559 5.129 4.570 -0.000 0.000 0.504 1457 c C 0.175 174.266 174.090 0.003 0.000 1.028 1457 c CA -0.225 56.059 56.329 -0.076 0.000 1.167 1457 c CB -2.577 39.919 42.510 -0.024 0.000 1.444 1457 c HN 0.854 nan 8.230 nan 0.000 0.577 1458 H N 0.508 119.593 119.070 0.025 0.000 3.017 1458 H HA 0.457 5.013 4.556 -0.000 0.000 0.346 1458 H C -0.754 174.601 175.328 0.045 0.000 1.286 1458 H CA -0.955 55.109 56.048 0.028 0.000 1.120 1458 H CB -0.064 29.717 29.762 0.032 0.000 1.860 1458 H HN 0.144 nan 8.280 nan 0.000 0.542 1459 N N 0.397 119.217 118.700 0.199 0.000 2.412 1459 N HA 0.260 5.000 4.740 -0.000 0.000 0.258 1459 N C 1.187 176.834 175.510 0.228 0.000 1.236 1459 N CA 1.965 55.104 53.050 0.150 0.000 0.882 1459 N CB 0.915 39.471 38.487 0.116 0.000 1.066 1459 N HN 1.103 nan 8.380 nan 0.000 0.465 1460 G N 0.809 109.714 108.800 0.176 0.000 2.176 1460 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.253 1460 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.253 1460 G C 0.533 175.604 174.900 0.286 0.000 0.979 1460 G CA 0.079 45.310 45.100 0.218 0.000 0.641 1460 G HN 0.863 nan 8.290 nan 0.000 0.530 1461 G N 0.230 109.058 108.800 0.047 0.000 2.527 1461 G HA2 0.648 4.607 3.960 -0.000 0.000 0.248 1461 G HA3 0.648 4.607 3.960 -0.000 0.000 0.248 1461 G C 0.633 175.569 174.900 0.060 0.000 1.231 1461 G CA 0.562 45.579 45.100 -0.139 0.000 0.838 1461 G HN 1.195 nan 8.290 nan 0.000 0.570 1462 G N -0.754 107.978 108.800 -0.114 0.000 2.462 1462 G HA2 0.749 4.708 3.960 -0.000 0.000 0.319 1462 G HA3 0.749 4.708 3.960 -0.000 0.000 0.319 1462 G C -0.875 173.859 174.900 -0.276 0.000 1.171 1462 G CA -0.624 44.056 45.100 -0.700 0.000 0.920 1462 G HN 1.037 nan 8.290 nan 0.000 0.499 1463 F N -1.554 118.127 119.950 -0.448 0.000 2.686 1463 F HA 0.679 5.206 4.527 -0.000 0.000 0.311 1463 F C 0.387 176.066 175.800 -0.202 0.000 1.128 1463 F CA -0.569 57.282 58.000 -0.249 0.000 0.946 1463 F CB 1.769 40.653 39.000 -0.193 0.000 1.336 1463 F HN 0.521 nan 8.300 nan 0.000 0.457 1464 S N -1.896 113.771 115.700 -0.054 0.000 2.648 1464 S HA 0.322 4.791 4.470 -0.000 0.000 0.270 1464 S C -0.473 174.183 174.600 0.094 0.000 1.080 1464 S CA -0.284 57.858 58.200 -0.097 0.000 1.159 1464 S CB -0.208 62.929 63.200 -0.105 0.000 1.091 1464 S HN 0.671 nan 8.310 nan 0.000 0.605 1465 E N 1.620 121.911 120.200 0.151 0.000 2.156 1465 E HA 0.626 4.976 4.350 -0.000 0.000 0.279 1465 E C -1.432 175.199 176.600 0.051 0.000 0.965 1465 E CA -0.606 55.843 56.400 0.082 0.000 0.789 1465 E CB 2.081 31.799 29.700 0.030 0.000 1.098 1465 E HN 0.180 nan 8.360 nan 0.000 0.397 1466 V N 4.547 124.439 119.914 -0.036 0.000 2.760 1466 V HA 0.427 4.547 4.120 -0.000 0.000 0.309 1466 V C -0.347 175.539 176.094 -0.346 0.000 1.077 1466 V CA -0.766 61.378 62.300 -0.259 0.000 0.910 1466 V CB 1.839 33.414 31.823 -0.413 0.000 1.008 1466 V HN 0.596 nan 8.190 nan 0.000 0.424 1467 I N 3.860 124.211 120.570 -0.365 0.000 2.377 1467 I HA 0.486 4.655 4.170 -0.000 0.000 0.293 1467 I C -1.152 174.759 176.117 -0.343 0.000 0.987 1467 I CA -0.250 60.909 61.300 -0.234 0.000 1.185 1467 I CB 1.517 39.451 38.000 -0.111 0.000 1.341 1467 I HN 0.456 nan 8.210 nan 0.000 0.455 1468 F N 5.808 125.760 119.950 0.003 0.000 2.332 1468 F HA 0.489 5.016 4.527 -0.000 0.000 0.368 1468 F C 0.670 176.471 175.800 0.001 0.000 1.110 1468 F CA -0.637 57.365 58.000 0.003 0.000 1.087 1468 F CB 0.638 39.645 39.000 0.012 0.000 1.235 1468 F HN 0.312 nan 8.300 nan 0.000 0.470 1469 R N 0.000 120.572 120.500 0.121 0.000 2.786 1469 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1469 R CA 0.000 56.145 56.100 0.074 0.000 0.921 1469 R CB 0.000 30.319 30.300 0.031 0.000 0.687 1469 R HN 0.000 nan 8.270 nan 0.000 0.535