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_C DATA FIRST_RESID 1301 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 1301 T HA 0.000 nan 4.350 nan 0.000 0.000 1301 T C 0.000 174.691 174.700 -0.016 0.000 0.000 1301 T CA 0.000 62.094 62.100 -0.009 0.000 0.000 1301 T CB 0.000 68.863 68.868 -0.008 0.000 0.000 1302 P HA 0.336 nan 4.420 nan 0.000 0.271 1302 P C -0.667 176.613 177.300 -0.035 0.000 1.218 1302 P CA -0.252 62.835 63.100 -0.022 0.000 0.780 1302 P CB 0.555 32.246 31.700 -0.015 0.000 0.901 1303 D N 0.584 120.960 120.400 -0.040 0.000 2.449 1303 D HA -0.002 4.638 4.640 0.000 0.000 0.236 1303 D C 0.943 177.205 176.300 -0.062 0.000 1.149 1303 D CA -0.039 53.927 54.000 -0.057 0.000 0.878 1303 D CB 0.514 41.282 40.800 -0.053 0.000 1.198 1303 D HN 0.399 nan 8.370 nan 0.000 0.446 1304 c N 1.609 120.157 118.600 -0.087 0.000 2.485 1304 c HA 0.375 4.945 4.570 0.000 0.000 0.445 1304 c C -0.268 173.763 174.090 -0.098 0.000 1.404 1304 c CA 0.320 56.596 56.329 -0.087 0.000 2.577 1304 c CB 0.032 42.478 42.510 -0.107 0.000 2.780 1304 c HN 0.487 nan 8.230 nan 0.000 0.574 1305 V N 0.298 120.133 119.914 -0.132 0.000 2.971 1305 V HA 0.727 4.847 4.120 0.000 0.000 0.309 1305 V C -0.822 175.191 176.094 -0.134 0.000 1.130 1305 V CA -0.131 62.094 62.300 -0.125 0.000 0.964 1305 V CB 1.162 32.900 31.823 -0.142 0.000 1.029 1305 V HN 0.343 nan 8.190 nan 0.000 0.427 1306 T N 1.628 116.118 114.554 -0.106 0.000 2.886 1306 T HA 0.947 5.297 4.350 0.000 0.000 0.292 1306 T C 0.105 174.754 174.700 -0.084 0.000 1.012 1306 T CA 0.109 62.148 62.100 -0.100 0.000 0.982 1306 T CB 1.526 70.349 68.868 -0.076 0.000 1.018 1306 T HN 1.721 nan 8.240 nan 0.000 0.451 1307 G N 1.839 110.590 108.800 -0.082 0.000 2.317 1307 G HA2 0.395 4.355 3.960 0.000 0.000 0.293 1307 G HA3 0.395 4.355 3.960 0.000 0.000 0.293 1307 G C -1.936 172.931 174.900 -0.055 0.000 1.287 1307 G CA -0.952 44.111 45.100 -0.062 0.000 0.850 1307 G HN 0.604 nan 8.290 nan 0.000 0.515 1308 K N -0.249 120.129 120.400 -0.038 0.000 2.098 1308 K HA 0.551 4.871 4.320 0.000 0.000 0.261 1308 K C -0.075 176.503 176.600 -0.037 0.000 0.987 1308 K CA -0.645 55.629 56.287 -0.021 0.000 0.916 1308 K CB 2.330 34.828 32.500 -0.004 0.000 1.039 1308 K HN 0.232 nan 8.250 nan 0.000 0.455 1309 V N 3.009 122.911 119.914 -0.020 0.000 2.446 1309 V HA -0.055 4.065 4.120 0.000 0.000 0.276 1309 V C 1.629 177.701 176.094 -0.037 0.000 1.030 1309 V CA 0.522 62.798 62.300 -0.040 0.000 1.033 1309 V CB 0.592 32.424 31.823 0.016 0.000 0.993 1309 V HN 0.864 nan 8.190 nan 0.000 0.477 1310 E N 4.193 124.337 120.200 -0.094 0.000 2.076 1310 E HA -0.023 4.327 4.350 0.000 0.000 0.190 1310 E C -0.180 176.451 176.600 0.052 0.000 0.979 1310 E CA 0.918 57.295 56.400 -0.038 0.000 0.807 1310 E CB 0.396 30.056 29.700 -0.066 0.000 0.761 1310 E HN 0.826 nan 8.360 nan 0.000 0.454 1311 Y N -2.020 118.279 120.300 -0.002 0.000 2.656 1311 Y HA 0.475 5.025 4.550 0.000 0.000 0.334 1311 Y C -0.763 175.117 175.900 -0.034 0.000 1.179 1311 Y CA -1.180 56.915 58.100 -0.009 0.000 1.050 1311 Y CB 0.923 39.372 38.460 -0.018 0.000 1.308 1311 Y HN -0.189 nan 8.280 nan 0.000 0.456 1312 T N -0.570 114.081 114.554 0.162 0.000 2.924 1312 T HA 0.699 5.049 4.350 0.000 0.000 0.291 1312 T C -1.325 173.318 174.700 -0.096 0.000 1.045 1312 T CA -1.000 61.051 62.100 -0.082 0.000 1.015 1312 T CB 2.387 71.197 68.868 -0.097 0.000 1.103 1312 T HN 0.909 nan 8.240 nan 0.000 0.496 1313 K N 1.072 121.259 120.400 -0.355 0.000 2.513 1313 K HA 0.374 4.694 4.320 0.000 0.000 0.251 1313 K C -1.974 174.473 176.600 -0.254 0.000 0.939 1313 K CA -0.862 55.323 56.287 -0.169 0.000 0.793 1313 K CB 2.151 34.639 32.500 -0.020 0.000 1.241 1313 K HN 0.760 nan 8.250 nan 0.000 0.431 1314 Y N 3.745 123.990 120.300 -0.092 0.000 2.336 1314 Y HA 0.277 4.827 4.550 -0.000 0.000 0.335 1314 Y C -0.316 175.605 175.900 0.036 0.000 1.046 1314 Y CA 0.060 58.206 58.100 0.076 0.000 1.198 1314 Y CB 0.768 39.305 38.460 0.129 0.000 1.182 1314 Y HN 0.585 nan 8.280 nan 0.000 0.502 1315 N N 3.665 122.229 118.700 -0.227 0.000 2.472 1315 N HA 0.049 4.789 4.740 0.000 0.000 0.289 1315 N C 0.291 175.780 175.510 -0.034 0.000 1.156 1315 N CA -0.365 52.630 53.050 -0.092 0.000 0.940 1315 N CB 1.362 39.782 38.487 -0.111 0.000 1.200 1315 N HN 0.791 nan 8.380 nan 0.000 0.511 1316 D N -0.281 120.131 120.400 0.020 0.000 2.265 1316 D HA -0.155 4.485 4.640 0.000 0.000 0.208 1316 D C 0.179 176.508 176.300 0.049 0.000 0.977 1316 D CA 1.095 55.127 54.000 0.055 0.000 0.871 1316 D CB 0.141 40.962 40.800 0.034 0.000 0.925 1316 D HN 0.548 nan 8.370 nan 0.000 0.485 1317 D N -1.134 119.273 120.400 0.012 0.000 2.427 1317 D HA 0.011 4.651 4.640 0.000 0.000 0.224 1317 D C -0.138 176.203 176.300 0.068 0.000 1.157 1317 D CA -0.102 53.923 54.000 0.042 0.000 0.828 1317 D CB -0.197 40.614 40.800 0.019 0.000 0.974 1317 D HN 0.037 nan 8.370 nan 0.000 0.498 1318 D N 0.120 120.506 120.400 -0.024 0.000 3.012 1318 D HA -0.165 4.475 4.640 0.000 0.000 0.222 1318 D C 0.180 176.402 176.300 -0.130 0.000 1.167 1318 D CA 1.456 55.360 54.000 -0.160 0.000 0.854 1318 D CB -2.005 38.874 40.800 0.132 0.000 1.107 1318 D HN 0.586 nan 8.370 nan 0.000 0.421 1319 T N -2.553 111.957 114.554 -0.073 0.000 2.824 1319 T HA 0.600 4.950 4.350 0.000 0.000 0.277 1319 T C -0.097 174.607 174.700 0.006 0.000 0.975 1319 T CA -0.796 61.350 62.100 0.076 0.000 0.966 1319 T CB 1.885 70.863 68.868 0.183 0.000 1.054 1319 T HN 0.044 nan 8.240 nan 0.000 0.533 1320 F N 0.223 120.151 119.950 -0.036 0.000 2.547 1320 F HA 0.534 5.061 4.527 0.000 0.000 0.316 1320 F C -0.235 175.638 175.800 0.121 0.000 1.121 1320 F CA -0.500 57.484 58.000 -0.027 0.000 0.911 1320 F CB 2.107 41.102 39.000 -0.010 0.000 1.179 1320 F HN 0.725 nan 8.300 nan 0.000 0.443 1321 T N 4.883 119.358 114.554 -0.131 0.000 2.902 1321 T HA 0.660 5.010 4.350 0.000 0.000 0.283 1321 T C -1.264 173.373 174.700 -0.104 0.000 1.009 1321 T CA -0.519 61.592 62.100 0.018 0.000 1.051 1321 T CB 1.764 70.661 68.868 0.048 0.000 0.999 1321 T HN 0.428 nan 8.240 nan 0.000 0.474 1322 V N 2.439 122.365 119.914 0.019 0.000 2.841 1322 V HA 0.673 4.793 4.120 0.000 0.000 0.310 1322 V C -1.076 174.875 176.094 -0.238 0.000 1.090 1322 V CA -0.907 61.341 62.300 -0.086 0.000 0.930 1322 V CB 2.294 34.163 31.823 0.078 0.000 1.014 1322 V HN 0.782 nan 8.190 nan 0.000 0.425 1323 K N 4.317 124.431 120.400 -0.476 0.000 2.394 1323 K HA 0.761 5.081 4.320 0.000 0.000 0.260 1323 K C -1.796 174.605 176.600 -0.333 0.000 0.967 1323 K CA -0.277 55.702 56.287 -0.514 0.000 0.855 1323 K CB 1.646 33.530 32.500 -1.026 0.000 1.101 1323 K HN 0.415 nan 8.250 nan 0.000 0.433 1324 V N 4.483 124.257 119.914 -0.233 0.000 2.638 1324 V HA 0.692 4.812 4.120 0.000 0.000 0.306 1324 V C 0.748 176.756 176.094 -0.143 0.000 1.052 1324 V CA 0.112 62.303 62.300 -0.181 0.000 0.885 1324 V CB 0.982 32.684 31.823 -0.201 0.000 0.999 1324 V HN 1.056 nan 8.190 nan 0.000 0.424 1325 G N 4.471 113.207 108.800 -0.106 0.000 2.561 1325 G HA2 -0.274 3.686 3.960 0.000 0.000 0.289 1325 G HA3 -0.274 3.686 3.960 0.000 0.000 0.289 1325 G C 0.427 175.288 174.900 -0.065 0.000 1.169 1325 G CA 0.659 45.712 45.100 -0.077 0.000 0.980 1325 G HN 1.018 nan 8.290 nan 0.000 0.550 1326 D N 0.506 120.873 120.400 -0.055 0.000 2.431 1326 D HA 0.218 4.858 4.640 0.000 0.000 0.213 1326 D C 0.300 176.582 176.300 -0.031 0.000 1.130 1326 D CA 0.214 54.195 54.000 -0.032 0.000 0.834 1326 D CB 0.357 41.146 40.800 -0.017 0.000 0.985 1326 D HN 0.322 nan 8.370 nan 0.000 0.504 1327 K N 0.983 121.348 120.400 -0.059 0.000 2.207 1327 K HA 0.373 4.693 4.320 0.000 0.000 0.255 1327 K C -0.522 176.035 176.600 -0.072 0.000 0.941 1327 K CA -0.513 55.744 56.287 -0.051 0.000 0.825 1327 K CB 2.560 35.017 32.500 -0.071 0.000 1.119 1327 K HN 0.075 nan 8.250 nan 0.000 0.430 1328 E N 3.529 123.715 120.200 -0.023 0.000 2.113 1328 E HA 0.364 4.714 4.350 0.000 0.000 0.273 1328 E C -0.980 175.648 176.600 0.047 0.000 0.924 1328 E CA -0.383 56.011 56.400 -0.011 0.000 0.764 1328 E CB 0.664 30.395 29.700 0.052 0.000 1.104 1328 E HN 0.376 nan 8.360 nan 0.000 0.406 1329 L N 4.002 125.265 121.223 0.066 0.000 2.309 1329 L HA 0.646 4.986 4.340 0.000 0.000 0.261 1329 L C -0.595 176.501 176.870 0.378 0.000 1.021 1329 L CA -1.219 53.729 54.840 0.180 0.000 0.823 1329 L CB 1.293 43.385 42.059 0.054 0.000 1.366 1329 L HN 0.499 nan 8.230 nan 0.000 0.423 1330 F N -1.456 118.651 119.950 0.262 0.000 2.603 1330 F HA 0.869 5.396 4.527 -0.000 0.000 0.317 1330 F C -0.531 175.185 175.800 -0.140 0.000 1.066 1330 F CA -0.766 57.313 58.000 0.131 0.000 0.941 1330 F CB 1.929 40.954 39.000 0.042 0.000 1.291 1330 F HN 0.349 nan 8.300 nan 0.000 0.472 1331 T N 0.712 115.012 114.554 -0.423 0.000 2.903 1331 T HA 0.327 4.677 4.350 0.000 0.000 0.299 1331 T C -0.201 174.431 174.700 -0.113 0.000 1.093 1331 T CA -0.548 61.118 62.100 -0.723 0.000 1.002 1331 T CB 1.143 69.376 68.868 -1.057 0.000 1.127 1331 T HN 0.915 nan 8.240 nan 0.000 0.488 1332 N N 2.259 120.903 118.700 -0.093 0.000 2.236 1332 N HA 0.062 4.802 4.740 0.000 0.000 0.196 1332 N C -0.188 175.372 175.510 0.084 0.000 1.114 1332 N CA -0.353 52.760 53.050 0.106 0.000 0.859 1332 N CB 0.175 38.733 38.487 0.119 0.000 0.982 1332 N HN 0.304 nan 8.380 nan 0.000 0.493 1333 R N 0.770 121.272 120.500 0.003 0.000 2.242 1333 R HA 0.082 4.422 4.340 0.000 0.000 0.334 1333 R C 0.230 176.640 176.300 0.183 0.000 1.071 1333 R CA -0.520 55.596 56.100 0.026 0.000 0.922 1333 R CB -0.150 30.128 30.300 -0.037 0.000 1.023 1333 R HN 0.214 nan 8.270 nan 0.000 0.458 1334 W N 1.808 123.077 121.300 -0.051 0.000 2.374 1334 W HA -0.080 4.580 4.660 0.000 0.000 0.288 1334 W C 1.290 177.769 176.519 -0.068 0.000 1.218 1334 W CA 0.278 57.592 57.345 -0.051 0.000 1.245 1334 W CB -0.552 28.899 29.460 -0.016 0.000 1.126 1334 W HN 0.504 nan 8.180 nan 0.000 0.545 1335 N N 0.156 118.954 118.700 0.164 0.000 2.272 1335 N HA -0.138 4.602 4.740 0.000 0.000 0.185 1335 N C 1.753 177.285 175.510 0.038 0.000 1.014 1335 N CA 1.147 54.244 53.050 0.078 0.000 0.870 1335 N CB -0.849 37.671 38.487 0.056 0.000 0.975 1335 N HN 0.200 nan 8.380 nan 0.000 0.433 1336 L N 0.764 122.009 121.223 0.038 0.000 2.478 1336 L HA -0.058 4.282 4.340 0.000 0.000 0.223 1336 L C 2.129 178.956 176.870 -0.071 0.000 1.140 1336 L CA 0.441 55.314 54.840 0.056 0.000 0.842 1336 L CB -0.143 41.973 42.059 0.095 0.000 0.953 1336 L HN 0.192 nan 8.230 nan 0.000 0.452 1337 Q N -0.259 119.374 119.800 -0.278 0.000 1.993 1337 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 1337 Q C 2.415 178.169 176.000 -0.410 0.000 0.984 1337 Q CA 2.123 57.475 55.803 -0.753 0.000 0.837 1337 Q CB -0.202 28.093 28.738 -0.737 0.000 0.902 1337 Q HN 0.570 nan 8.270 nan 0.000 0.423 1338 S N 0.653 116.237 115.700 -0.194 0.000 2.428 1338 S HA -0.034 4.436 4.470 0.000 0.000 0.230 1338 S C 2.009 176.576 174.600 -0.054 0.000 1.014 1338 S CA 0.527 58.669 58.200 -0.096 0.000 0.957 1338 S CB -0.410 62.747 63.200 -0.071 0.000 0.784 1338 S HN 0.226 nan 8.310 nan 0.000 0.499 1339 L N 0.690 121.880 121.223 -0.055 0.000 2.017 1339 L HA -0.039 4.301 4.340 0.000 0.000 0.208 1339 L C 2.626 179.531 176.870 0.059 0.000 1.073 1339 L CA 1.293 56.076 54.840 -0.094 0.000 0.745 1339 L CB -0.754 41.234 42.059 -0.118 0.000 0.894 1339 L HN 0.307 nan 8.230 nan 0.000 0.432 1340 L N -0.673 120.682 121.223 0.220 0.000 2.056 1340 L HA -0.213 4.127 4.340 0.000 0.000 0.207 1340 L C 2.551 179.584 176.870 0.272 0.000 1.078 1340 L CA 0.715 55.766 54.840 0.351 0.000 0.749 1340 L CB -0.354 41.971 42.059 0.443 0.000 0.901 1340 L HN 0.221 nan 8.230 nan 0.000 0.433 1341 L N -0.805 120.551 121.223 0.221 0.000 2.093 1341 L HA -0.158 4.182 4.340 0.000 0.000 0.208 1341 L C 2.563 179.503 176.870 0.117 0.000 1.085 1341 L CA 1.547 56.507 54.840 0.200 0.000 0.755 1341 L CB -0.278 41.890 42.059 0.182 0.000 0.904 1341 L HN 0.092 nan 8.230 nan 0.000 0.435 1342 S N -0.367 115.372 115.700 0.066 0.000 2.383 1342 S HA -0.117 4.353 4.470 0.000 0.000 0.227 1342 S C 2.106 176.736 174.600 0.050 0.000 1.026 1342 S CA 0.986 59.203 58.200 0.029 0.000 0.981 1342 S CB -0.517 62.664 63.200 -0.031 0.000 0.818 1342 S HN 0.640 nan 8.310 nan 0.000 0.472 1343 A N 1.319 124.197 122.820 0.097 0.000 1.933 1343 A HA -0.193 4.127 4.320 0.000 0.000 0.218 1343 A C 2.122 179.780 177.584 0.124 0.000 1.175 1343 A CA 1.688 53.817 52.037 0.153 0.000 0.628 1343 A CB -0.644 18.550 19.000 0.324 0.000 0.814 1343 A HN 0.561 nan 8.150 nan 0.000 0.444 1344 Q N -0.349 119.528 119.800 0.127 0.000 2.016 1344 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 1344 Q C 2.032 178.078 176.000 0.078 0.000 0.978 1344 Q CA 1.638 57.502 55.803 0.101 0.000 0.833 1344 Q CB -0.250 28.561 28.738 0.121 0.000 0.895 1344 Q HN 0.672 nan 8.270 nan 0.000 0.427 1345 I N 0.924 121.539 120.570 0.074 0.000 2.151 1345 I HA -0.278 3.893 4.170 0.000 0.000 0.243 1345 I C 2.259 178.402 176.117 0.043 0.000 1.080 1345 I CA 1.829 63.162 61.300 0.054 0.000 1.339 1345 I CB -0.369 37.659 38.000 0.047 0.000 1.039 1345 I HN 0.425 nan 8.210 nan 0.000 0.409 1346 T N -1.936 112.643 114.554 0.042 0.000 3.144 1346 T HA 0.288 4.638 4.350 0.000 0.000 0.249 1346 T C 1.348 176.070 174.700 0.038 0.000 1.089 1346 T CA 0.298 62.418 62.100 0.033 0.000 0.989 1346 T CB 0.177 69.060 68.868 0.025 0.000 0.992 1346 T HN 0.574 nan 8.240 nan 0.000 0.540 1347 G N 1.905 110.732 108.800 0.045 0.000 2.221 1347 G HA2 -0.260 3.700 3.960 0.000 0.000 0.265 1347 G HA3 -0.260 3.700 3.960 0.000 0.000 0.265 1347 G C 0.026 174.953 174.900 0.045 0.000 1.041 1347 G CA 0.262 45.386 45.100 0.041 0.000 0.807 1347 G HN 0.599 nan 8.290 nan 0.000 0.502 1348 M N 0.153 119.793 119.600 0.066 0.000 2.198 1348 M HA 0.315 4.795 4.480 0.000 0.000 0.315 1348 M C 0.758 177.094 176.300 0.061 0.000 1.134 1348 M CA 0.575 55.922 55.300 0.079 0.000 1.171 1348 M CB 0.436 33.120 32.600 0.139 0.000 1.413 1348 M HN 0.119 nan 8.290 nan 0.000 0.467 1349 T N 2.126 116.707 114.554 0.046 0.000 2.767 1349 T HA 0.521 4.871 4.350 0.000 0.000 0.284 1349 T C -0.433 174.260 174.700 -0.012 0.000 0.973 1349 T CA -0.791 61.313 62.100 0.007 0.000 0.996 1349 T CB 0.676 69.544 68.868 -0.001 0.000 0.927 1349 T HN 0.529 nan 8.240 nan 0.000 0.456 1350 V N 1.195 121.069 119.914 -0.068 0.000 2.715 1350 V HA 0.846 4.966 4.120 0.000 0.000 0.310 1350 V C -0.241 175.739 176.094 -0.189 0.000 1.054 1350 V CA -0.726 61.471 62.300 -0.171 0.000 0.928 1350 V CB 2.017 33.691 31.823 -0.249 0.000 1.007 1350 V HN 0.756 nan 8.190 nan 0.000 0.437 1351 T N 5.255 119.675 114.554 -0.223 0.000 2.786 1351 T HA 0.642 4.992 4.350 0.000 0.000 0.283 1351 T C -0.289 174.262 174.700 -0.248 0.000 0.992 1351 T CA -0.046 61.938 62.100 -0.193 0.000 0.954 1351 T CB 0.872 69.660 68.868 -0.134 0.000 0.934 1351 T HN 0.638 nan 8.240 nan 0.000 0.440 1352 I N 3.587 123.991 120.570 -0.277 0.000 2.336 1352 I HA 0.347 4.517 4.170 0.000 0.000 0.292 1352 I C 0.243 176.235 176.117 -0.209 0.000 0.991 1352 I CA -0.709 60.389 61.300 -0.336 0.000 1.227 1352 I CB 1.203 38.855 38.000 -0.579 0.000 1.366 1352 I HN 0.318 nan 8.210 nan 0.000 0.466 1353 K N 4.407 124.729 120.400 -0.131 0.000 2.240 1353 K HA 0.619 4.939 4.320 0.000 0.000 0.271 1353 K C -0.491 176.086 176.600 -0.038 0.000 1.018 1353 K CA -0.409 55.834 56.287 -0.073 0.000 0.874 1353 K CB 1.859 34.330 32.500 -0.047 0.000 1.098 1353 K HN 0.523 nan 8.250 nan 0.000 0.458 1354 T N 1.162 115.691 114.554 -0.041 0.000 2.977 1354 T HA 0.168 4.518 4.350 0.000 0.000 0.345 1354 T C -0.299 174.386 174.700 -0.024 0.000 1.562 1354 T CA -0.698 61.389 62.100 -0.022 0.000 1.090 1354 T CB 1.042 69.899 68.868 -0.017 0.000 1.383 1354 T HN 0.651 nan 8.240 nan 0.000 0.484 1355 N N 1.387 120.082 118.700 -0.009 0.000 2.416 1355 N HA 0.209 4.949 4.740 0.000 0.000 0.177 1355 N C 0.987 176.511 175.510 0.023 0.000 1.036 1355 N CA 0.486 53.542 53.050 0.009 0.000 0.901 1355 N CB 0.219 38.717 38.487 0.019 0.000 0.976 1355 N HN 0.611 nan 8.380 nan 0.000 0.444 1356 A N 0.583 123.395 122.820 -0.012 0.000 3.118 1356 A HA 0.163 4.483 4.320 0.000 0.000 0.256 1356 A C 0.024 177.455 177.584 -0.255 0.000 1.667 1356 A CA -0.306 51.689 52.037 -0.069 0.000 1.338 1356 A CB -0.715 18.221 19.000 -0.107 0.000 1.127 1356 A HN 0.407 nan 8.150 nan 0.000 0.634 1357 c N 3.031 121.590 118.600 -0.068 0.000 2.756 1357 c HA 0.536 5.106 4.570 0.000 0.000 0.504 1357 c C 0.200 174.290 174.090 -0.001 0.000 1.028 1357 c CA -0.193 56.091 56.329 -0.074 0.000 1.167 1357 c CB -2.617 39.877 42.510 -0.025 0.000 1.444 1357 c HN 0.852 nan 8.230 nan 0.000 0.577 1358 H N 0.549 119.631 119.070 0.020 0.000 3.014 1358 H HA 0.442 4.998 4.556 -0.000 0.000 0.337 1358 H C -0.768 174.585 175.328 0.042 0.000 1.320 1358 H CA -0.957 55.106 56.048 0.025 0.000 1.128 1358 H CB -0.086 29.695 29.762 0.030 0.000 1.862 1358 H HN 0.149 nan 8.280 nan 0.000 0.536 1359 N N 0.427 119.241 118.700 0.191 0.000 2.412 1359 N HA 0.262 5.002 4.740 0.000 0.000 0.258 1359 N C 1.164 176.806 175.510 0.221 0.000 1.236 1359 N CA 2.001 55.138 53.050 0.144 0.000 0.882 1359 N CB 0.941 39.498 38.487 0.117 0.000 1.066 1359 N HN 1.100 nan 8.380 nan 0.000 0.465 1360 G N 0.814 109.717 108.800 0.172 0.000 2.195 1360 G HA2 -0.212 3.748 3.960 0.000 0.000 0.246 1360 G HA3 -0.212 3.748 3.960 0.000 0.000 0.246 1360 G C 0.528 175.600 174.900 0.287 0.000 0.984 1360 G CA 0.027 45.262 45.100 0.224 0.000 0.633 1360 G HN 0.861 nan 8.290 nan 0.000 0.525 1361 G N 0.254 109.065 108.800 0.019 0.000 2.527 1361 G HA2 0.642 4.602 3.960 0.000 0.000 0.248 1361 G HA3 0.642 4.602 3.960 0.000 0.000 0.248 1361 G C 0.625 175.523 174.900 -0.003 0.000 1.231 1361 G CA 0.575 45.573 45.100 -0.170 0.000 0.838 1361 G HN 1.212 nan 8.290 nan 0.000 0.570 1362 G N -0.849 107.851 108.800 -0.166 0.000 2.461 1362 G HA2 0.764 4.724 3.960 0.000 0.000 0.329 1362 G HA3 0.764 4.724 3.960 0.000 0.000 0.329 1362 G C -0.910 173.829 174.900 -0.268 0.000 1.170 1362 G CA -0.650 44.026 45.100 -0.706 0.000 0.935 1362 G HN 1.036 nan 8.290 nan 0.000 0.492 1363 F N -1.610 118.064 119.950 -0.459 0.000 2.686 1363 F HA 0.691 5.218 4.527 0.000 0.000 0.311 1363 F C 0.391 176.072 175.800 -0.198 0.000 1.128 1363 F CA -0.565 57.282 58.000 -0.255 0.000 0.946 1363 F CB 1.810 40.690 39.000 -0.200 0.000 1.336 1363 F HN 0.541 nan 8.300 nan 0.000 0.457 1364 S N -1.958 113.727 115.700 -0.025 0.000 2.661 1364 S HA 0.323 4.793 4.470 0.000 0.000 0.275 1364 S C -0.515 174.142 174.600 0.096 0.000 1.075 1364 S CA -0.283 57.867 58.200 -0.084 0.000 1.251 1364 S CB -0.249 62.892 63.200 -0.098 0.000 1.167 1364 S HN 0.672 nan 8.310 nan 0.000 0.648 1365 E N 1.600 121.892 120.200 0.153 0.000 2.156 1365 E HA 0.626 4.976 4.350 0.000 0.000 0.279 1365 E C -1.425 175.206 176.600 0.053 0.000 0.965 1365 E CA -0.633 55.816 56.400 0.081 0.000 0.789 1365 E CB 2.117 31.835 29.700 0.030 0.000 1.098 1365 E HN 0.190 nan 8.360 nan 0.000 0.397 1366 V N 4.558 124.454 119.914 -0.030 0.000 2.709 1366 V HA 0.432 4.552 4.120 0.000 0.000 0.308 1366 V C -0.302 175.588 176.094 -0.340 0.000 1.062 1366 V CA -0.768 61.377 62.300 -0.259 0.000 0.901 1366 V CB 1.798 33.362 31.823 -0.431 0.000 1.003 1366 V HN 0.597 nan 8.190 nan 0.000 0.425 1367 I N 3.885 124.243 120.570 -0.353 0.000 2.377 1367 I HA 0.495 4.665 4.170 0.000 0.000 0.293 1367 I C -1.153 174.780 176.117 -0.306 0.000 0.987 1367 I CA -0.243 60.929 61.300 -0.214 0.000 1.185 1367 I CB 1.517 39.456 38.000 -0.102 0.000 1.341 1367 I HN 0.450 nan 8.210 nan 0.000 0.455 1368 F N 5.890 125.842 119.950 0.004 0.000 2.375 1368 F HA 0.515 5.042 4.527 -0.000 0.000 0.361 1368 F C 0.489 176.290 175.800 0.001 0.000 1.117 1368 F CA -0.653 57.350 58.000 0.005 0.000 1.037 1368 F CB 0.856 39.864 39.000 0.013 0.000 1.192 1368 F HN 0.360 nan 8.300 nan 0.000 0.452 1369 R N 0.000 120.580 120.500 0.133 0.000 2.786 1369 R HA 0.000 4.340 4.340 0.000 0.000 0.208 1369 R CA 0.000 56.154 56.100 0.091 0.000 0.921 1369 R CB 0.000 30.328 30.300 0.046 0.000 0.687 1369 R HN 0.000 nan 8.270 nan 0.000 0.535