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 3q2e_1_A DATA FIRST_RESID 1317 DATA SEQUENCE NWKKQCKELV NLIFQCEDSE PFRQPVDLVE YPDYRDIIDT PMDFGTVRET DATA SEQUENCE LDAGNYDSPL EFCKDIRLIF SNAKAYTPNK RSKIYSMTLR LSALFEEKMK DATA SEQUENCE KISSDFK 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 1317 N HA 0.000 nan 4.740 nan 0.000 0.220 1317 N C 0.000 175.505 175.510 -0.008 0.000 1.280 1317 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 1317 N CB 0.000 38.445 38.487 -0.069 0.000 1.341 1318 W N 3.653 124.966 121.300 0.022 0.000 2.374 1318 W HA -0.056 4.605 4.660 0.001 0.000 0.288 1318 W C 0.602 177.039 176.519 -0.137 0.000 1.218 1318 W CA 0.638 57.952 57.345 -0.051 0.000 1.245 1318 W CB -0.369 29.050 29.460 -0.068 0.000 1.126 1318 W HN 0.259 nan 8.180 nan 0.000 0.545 1319 K N 1.088 120.965 120.400 -0.872 0.000 2.057 1319 K HA -0.118 4.202 4.320 -0.001 0.000 0.206 1319 K C 2.398 178.769 176.600 -0.383 0.000 1.050 1319 K CA 2.020 57.789 56.287 -0.863 0.000 0.935 1319 K CB -0.240 31.686 32.500 -0.958 0.000 0.715 1319 K HN -0.096 nan 8.250 nan 0.000 0.439 1320 K N 0.930 121.172 120.400 -0.263 0.000 2.103 1320 K HA -0.072 4.248 4.320 -0.001 0.000 0.204 1320 K C 2.107 178.652 176.600 -0.092 0.000 1.052 1320 K CA 1.145 57.346 56.287 -0.144 0.000 0.945 1320 K CB -0.268 32.169 32.500 -0.104 0.000 0.722 1320 K HN 0.337 nan 8.250 nan 0.000 0.443 1321 Q N -0.442 119.315 119.800 -0.072 0.000 2.084 1321 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 1321 Q C 2.427 178.392 176.000 -0.059 0.000 0.978 1321 Q CA 1.853 57.640 55.803 -0.027 0.000 0.844 1321 Q CB -0.432 28.319 28.738 0.023 0.000 0.898 1321 Q HN 0.461 nan 8.270 nan 0.000 0.426 1322 C N 0.234 119.421 119.300 -0.188 0.000 2.457 1322 C HA -0.051 4.409 4.460 -0.001 0.000 0.278 1322 C C 2.515 177.400 174.990 -0.175 0.000 1.309 1322 C CA 0.514 59.261 59.018 -0.453 0.000 1.735 1322 C CB -0.514 26.503 27.740 -1.205 0.000 1.992 1322 C HN 0.402 nan 8.230 nan 0.000 0.493 1323 K N 2.007 122.338 120.400 -0.115 0.000 2.057 1323 K HA -0.101 4.219 4.320 -0.001 0.000 0.207 1323 K C 2.159 178.793 176.600 0.056 0.000 1.049 1323 K CA 2.431 58.722 56.287 0.006 0.000 0.931 1323 K CB -0.539 31.942 32.500 -0.033 0.000 0.714 1323 K HN 0.533 nan 8.250 nan 0.000 0.440 1324 E N 0.688 120.906 120.200 0.030 0.000 2.110 1324 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 1324 E C 1.874 178.535 176.600 0.101 0.000 0.988 1324 E CA 1.521 57.953 56.400 0.052 0.000 0.804 1324 E CB -0.867 28.851 29.700 0.031 0.000 0.745 1324 E HN 0.276 nan 8.360 nan 0.000 0.458 1325 L N 0.265 121.573 121.223 0.142 0.000 2.056 1325 L HA -0.025 4.315 4.340 -0.001 0.000 0.207 1325 L C 2.624 179.651 176.870 0.260 0.000 1.078 1325 L CA 1.521 56.492 54.840 0.218 0.000 0.749 1325 L CB -0.347 41.898 42.059 0.309 0.000 0.901 1325 L HN 0.229 nan 8.230 nan 0.000 0.433 1326 V N 0.449 120.561 119.914 0.330 0.000 2.343 1326 V HA -0.276 3.843 4.120 -0.001 0.000 0.247 1326 V C 2.398 178.679 176.094 0.312 0.000 1.051 1326 V CA 1.833 64.340 62.300 0.345 0.000 1.036 1326 V CB -0.885 31.203 31.823 0.441 0.000 0.654 1326 V HN 0.516 nan 8.190 nan 0.000 0.451 1327 N N 0.093 118.922 118.700 0.216 0.000 2.166 1327 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 1327 N C 1.695 177.299 175.510 0.155 0.000 1.019 1327 N CA 1.316 54.464 53.050 0.163 0.000 0.856 1327 N CB -0.518 38.014 38.487 0.075 0.000 0.993 1327 N HN 0.409 nan 8.380 nan 0.000 0.426 1328 L N 1.350 122.645 121.223 0.120 0.000 2.042 1328 L HA -0.025 4.315 4.340 -0.001 0.000 0.210 1328 L C 1.937 178.841 176.870 0.056 0.000 1.076 1328 L CA 1.344 56.235 54.840 0.085 0.000 0.749 1328 L CB -0.620 41.487 42.059 0.080 0.000 0.893 1328 L HN 0.091 nan 8.230 nan 0.000 0.432 1329 I N -1.413 119.165 120.570 0.014 0.000 2.286 1329 I HA -0.303 3.866 4.170 -0.001 0.000 0.248 1329 I C 2.123 178.110 176.117 -0.217 0.000 1.115 1329 I CA 1.274 62.463 61.300 -0.186 0.000 1.392 1329 I CB -0.311 37.392 38.000 -0.495 0.000 1.065 1329 I HN 0.178 nan 8.210 nan 0.000 0.418 1330 F N 0.850 120.719 119.950 -0.135 0.000 2.333 1330 F HA -0.198 4.329 4.527 0.000 0.000 0.300 1330 F C 2.408 178.191 175.800 -0.029 0.000 1.083 1330 F CA 1.293 59.254 58.000 -0.065 0.000 1.395 1330 F CB -0.237 38.755 39.000 -0.015 0.000 1.056 1330 F HN 0.122 nan 8.300 nan 0.000 0.529 1331 Q N -1.526 118.351 119.800 0.128 0.000 2.425 1331 Q HA 0.052 4.392 4.340 -0.001 0.000 0.204 1331 Q C 0.145 176.168 176.000 0.039 0.000 0.933 1331 Q CA 0.015 55.866 55.803 0.080 0.000 0.939 1331 Q CB 0.140 28.919 28.738 0.069 0.000 1.044 1331 Q HN 0.226 nan 8.270 nan 0.000 0.513 1332 C N 1.432 120.737 119.300 0.008 0.000 2.435 1332 C HA 0.094 4.553 4.460 -0.001 0.000 0.375 1332 C C 1.664 176.656 174.990 0.004 0.000 1.281 1332 C CA -0.575 58.444 59.018 0.002 0.000 1.963 1332 C CB 0.560 28.293 27.740 -0.012 0.000 2.490 1332 C HN 0.542 nan 8.230 nan 0.000 0.557 1333 E N 1.095 121.304 120.200 0.015 0.000 2.108 1333 E HA -0.257 4.093 4.350 -0.001 0.000 0.203 1333 E C 1.142 177.755 176.600 0.020 0.000 1.022 1333 E CA 1.764 58.174 56.400 0.017 0.000 0.823 1333 E CB 0.019 29.731 29.700 0.019 0.000 0.744 1333 E HN 0.677 nan 8.360 nan 0.000 0.456 1334 D N -0.421 120.005 120.400 0.042 0.000 2.310 1334 D HA -0.090 4.549 4.640 -0.001 0.000 0.212 1334 D C 1.947 178.344 176.300 0.162 0.000 0.965 1334 D CA 1.048 55.103 54.000 0.091 0.000 0.879 1334 D CB -0.162 40.703 40.800 0.109 0.000 0.921 1334 D HN 0.157 nan 8.370 nan 0.000 0.510 1335 S N -0.173 115.584 115.700 0.094 0.000 2.527 1335 S HA -0.067 4.402 4.470 -0.001 0.000 0.222 1335 S C 1.695 176.309 174.600 0.024 0.000 0.985 1335 S CA 0.161 58.446 58.200 0.142 0.000 0.921 1335 S CB 0.252 63.340 63.200 -0.186 0.000 0.772 1335 S HN 0.059 nan 8.310 nan 0.000 0.529 1336 E N 2.783 122.948 120.200 -0.057 0.000 2.114 1336 E HA -0.138 4.211 4.350 -0.001 0.000 0.199 1336 E C -0.994 175.489 176.600 -0.195 0.000 1.008 1336 E CA 1.786 58.129 56.400 -0.095 0.000 0.810 1336 E CB -1.188 28.472 29.700 -0.065 0.000 0.739 1336 E HN 0.487 nan 8.360 nan 0.000 0.456 1337 P HA -0.022 nan 4.420 nan 0.000 0.237 1337 P C 0.267 177.205 177.300 -0.603 0.000 1.178 1337 P CA 0.759 63.504 63.100 -0.592 0.000 0.766 1337 P CB -0.248 30.909 31.700 -0.906 0.000 0.876 1338 F N -1.397 118.560 119.950 0.011 0.000 2.654 1338 F HA 0.340 4.867 4.527 -0.001 0.000 0.303 1338 F C 1.807 177.614 175.800 0.011 0.000 1.099 1338 F CA -0.393 57.598 58.000 -0.014 0.000 1.270 1338 F CB -0.258 38.788 39.000 0.076 0.000 1.024 1338 F HN -0.219 nan 8.300 nan 0.000 0.548 1339 R N 0.565 121.116 120.500 0.085 0.000 2.240 1339 R HA 0.080 4.419 4.340 -0.001 0.000 0.203 1339 R C 0.522 176.915 176.300 0.156 0.000 1.011 1339 R CA 0.527 56.663 56.100 0.059 0.000 1.007 1339 R CB 0.130 30.457 30.300 0.045 0.000 0.911 1339 R HN 0.423 nan 8.270 nan 0.000 0.468 1340 Q N -0.198 119.650 119.800 0.080 0.000 2.553 1340 Q HA 0.475 4.814 4.340 -0.001 0.000 0.293 1340 Q C -3.010 172.989 176.000 -0.002 0.000 1.038 1340 Q CA -2.529 53.310 55.803 0.059 0.000 0.777 1340 Q CB 1.841 30.613 28.738 0.058 0.000 1.487 1340 Q HN -0.266 nan 8.270 nan 0.000 0.426 1341 P HA 0.014 nan 4.420 nan 0.000 0.267 1341 P C -0.571 176.659 177.300 -0.116 0.000 1.200 1341 P CA -0.264 62.798 63.100 -0.063 0.000 0.772 1341 P CB 0.465 32.139 31.700 -0.043 0.000 0.855 1342 V N 3.070 122.842 119.914 -0.236 0.000 2.617 1342 V HA -0.055 4.065 4.120 -0.001 0.000 0.304 1342 V C 0.855 176.808 176.094 -0.235 0.000 1.040 1342 V CA 0.596 62.665 62.300 -0.384 0.000 1.149 1342 V CB -0.036 31.160 31.823 -1.045 0.000 0.914 1342 V HN 0.601 nan 8.190 nan 0.000 0.487 1343 D N 3.912 124.260 120.400 -0.087 0.000 2.249 1343 D HA 0.222 4.861 4.640 -0.001 0.000 0.246 1343 D C 0.795 177.092 176.300 -0.006 0.000 1.114 1343 D CA -0.445 53.533 54.000 -0.037 0.000 0.854 1343 D CB 1.572 42.358 40.800 -0.023 0.000 1.132 1343 D HN 0.457 nan 8.370 nan 0.000 0.461 1344 L N 3.235 124.452 121.223 -0.010 0.000 2.478 1344 L HA -0.047 4.293 4.340 -0.001 0.000 0.223 1344 L C 2.175 179.052 176.870 0.012 0.000 1.140 1344 L CA 0.062 54.918 54.840 0.027 0.000 0.842 1344 L CB 0.021 42.102 42.059 0.037 0.000 0.953 1344 L HN 0.332 nan 8.230 nan 0.000 0.452 1345 V N -0.002 119.899 119.914 -0.022 0.000 2.407 1345 V HA -0.187 3.933 4.120 -0.001 0.000 0.245 1345 V C 2.258 178.291 176.094 -0.102 0.000 1.041 1345 V CA 1.551 63.825 62.300 -0.044 0.000 1.040 1345 V CB -0.279 31.517 31.823 -0.045 0.000 0.671 1345 V HN 0.438 nan 8.190 nan 0.000 0.455 1346 E N -0.876 119.221 120.200 -0.172 0.000 2.106 1346 E HA -0.125 4.225 4.350 -0.001 0.000 0.192 1346 E C -0.059 176.151 176.600 -0.649 0.000 0.984 1346 E CA 1.111 57.252 56.400 -0.431 0.000 0.806 1346 E CB 0.032 29.422 29.700 -0.518 0.000 0.750 1346 E HN 0.686 nan 8.360 nan 0.000 0.458 1347 Y N -0.837 119.457 120.300 -0.010 0.000 2.662 1347 Y HA 0.245 4.795 4.550 -0.001 0.000 0.358 1347 Y C -2.106 173.837 175.900 0.072 0.000 1.041 1347 Y CA -2.341 55.788 58.100 0.049 0.000 1.184 1347 Y CB 1.194 39.619 38.460 -0.058 0.000 1.114 1347 Y HN 0.018 nan 8.280 nan 0.000 0.650 1348 P HA -0.121 nan 4.420 nan 0.000 0.223 1348 P C 0.896 178.291 177.300 0.158 0.000 1.151 1348 P CA 1.461 64.636 63.100 0.126 0.000 0.787 1348 P CB 0.353 32.100 31.700 0.078 0.000 0.788 1349 D N -2.267 118.268 120.400 0.226 0.000 2.328 1349 D HA -0.116 4.524 4.640 -0.001 0.000 0.221 1349 D C 1.604 178.054 176.300 0.250 0.000 1.072 1349 D CA -0.331 53.800 54.000 0.219 0.000 0.850 1349 D CB -1.154 39.782 40.800 0.227 0.000 0.922 1349 D HN 0.199 nan 8.370 nan 0.000 0.516 1350 Y N 1.836 122.176 120.300 0.067 0.000 2.114 1350 Y HA -0.209 4.341 4.550 -0.000 0.000 0.282 1350 Y C 1.903 177.776 175.900 -0.046 0.000 1.165 1350 Y CA 1.558 59.569 58.100 -0.148 0.000 1.148 1350 Y CB 0.220 38.496 38.460 -0.307 0.000 0.972 1350 Y HN -0.158 nan 8.280 nan 0.000 0.504 1351 R N 0.445 120.958 120.500 0.022 0.000 2.299 1351 R HA -0.051 4.289 4.340 -0.001 0.000 0.197 1351 R C 0.993 177.266 176.300 -0.044 0.000 0.971 1351 R CA 0.786 56.856 56.100 -0.050 0.000 1.030 1351 R CB -0.431 29.888 30.300 0.031 0.000 0.932 1351 R HN 0.519 nan 8.270 nan 0.000 0.477 1352 D N 0.297 120.696 120.400 -0.002 0.000 2.312 1352 D HA -0.011 4.628 4.640 -0.001 0.000 0.211 1352 D C 1.670 177.960 176.300 -0.016 0.000 0.964 1352 D CA 0.802 54.805 54.000 0.006 0.000 0.877 1352 D CB 0.316 41.141 40.800 0.042 0.000 0.924 1352 D HN 0.263 nan 8.370 nan 0.000 0.515 1353 I N -0.170 120.370 120.570 -0.050 0.000 3.445 1353 I HA 0.012 4.182 4.170 -0.001 0.000 0.288 1353 I C 0.353 176.377 176.117 -0.155 0.000 1.198 1353 I CA 0.218 61.483 61.300 -0.058 0.000 1.417 1353 I CB 0.976 39.014 38.000 0.063 0.000 1.205 1353 I HN -0.211 nan 8.210 nan 0.000 0.448 1354 I N 1.595 121.971 120.570 -0.323 0.000 2.362 1354 I HA 0.151 4.320 4.170 -0.001 0.000 0.289 1354 I C 0.251 176.235 176.117 -0.221 0.000 0.994 1354 I CA -0.072 61.009 61.300 -0.365 0.000 1.158 1354 I CB 1.227 38.756 38.000 -0.785 0.000 1.315 1354 I HN 0.071 nan 8.210 nan 0.000 0.451 1355 D N 3.552 123.873 120.400 -0.132 0.000 2.183 1355 D HA -0.014 4.625 4.640 -0.001 0.000 0.205 1355 D C 0.357 176.621 176.300 -0.060 0.000 0.962 1355 D CA 1.405 55.358 54.000 -0.078 0.000 0.849 1355 D CB 0.563 41.329 40.800 -0.056 0.000 0.978 1355 D HN 0.409 nan 8.370 nan 0.000 0.488 1356 T N 2.855 117.369 114.554 -0.066 0.000 3.141 1356 T HA 0.331 4.680 4.350 -0.001 0.000 0.377 1356 T C -2.662 172.013 174.700 -0.042 0.000 1.258 1356 T CA -1.322 60.751 62.100 -0.046 0.000 1.263 1356 T CB 2.224 71.064 68.868 -0.047 0.000 1.066 1356 T HN -0.155 nan 8.240 nan 0.000 0.546 1357 P HA 0.492 nan 4.420 nan 0.000 0.269 1357 P C -0.505 176.775 177.300 -0.032 0.000 1.209 1357 P CA -0.601 62.527 63.100 0.047 0.000 0.776 1357 P CB 0.509 32.273 31.700 0.105 0.000 0.876 1358 M N 2.205 121.758 119.600 -0.077 0.000 2.520 1358 M HA 0.434 4.913 4.480 -0.001 0.000 0.280 1358 M C -2.161 173.999 176.300 -0.233 0.000 1.232 1358 M CA -0.483 54.717 55.300 -0.166 0.000 0.892 1358 M CB 2.098 34.557 32.600 -0.234 0.000 1.728 1358 M HN 0.503 nan 8.290 nan 0.000 0.475 1359 D N 1.290 121.532 120.400 -0.263 0.000 2.622 1359 D HA 0.259 4.898 4.640 -0.001 0.000 0.255 1359 D C -0.338 175.782 176.300 -0.300 0.000 1.246 1359 D CA -0.410 53.409 54.000 -0.301 0.000 0.795 1359 D CB 0.548 41.291 40.800 -0.095 0.000 1.369 1359 D HN 0.491 nan 8.370 nan 0.000 0.425 1360 F N 0.703 120.604 119.950 -0.083 0.000 2.293 1360 F HA 0.113 4.640 4.527 0.000 0.000 0.300 1360 F C 2.603 178.545 175.800 0.237 0.000 1.086 1360 F CA 1.415 59.393 58.000 -0.036 0.000 1.375 1360 F CB -0.360 38.471 39.000 -0.281 0.000 1.045 1360 F HN 0.634 nan 8.300 nan 0.000 0.516 1361 G N -0.735 108.308 108.800 0.404 0.000 2.402 1361 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.216 1361 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.216 1361 G C 1.753 176.775 174.900 0.204 0.000 1.162 1361 G CA 1.400 46.723 45.100 0.371 0.000 0.777 1361 G HN 0.282 nan 8.290 nan 0.000 0.539 1362 T N 0.901 115.527 114.554 0.120 0.000 2.746 1362 T HA -0.102 4.247 4.350 -0.001 0.000 0.267 1362 T C 2.564 177.328 174.700 0.106 0.000 1.039 1362 T CA 1.219 63.360 62.100 0.068 0.000 1.142 1362 T CB -0.250 68.624 68.868 0.010 0.000 0.866 1362 T HN 0.056 nan 8.240 nan 0.000 0.444 1363 V N 1.648 121.646 119.914 0.140 0.000 2.295 1363 V HA -0.181 3.939 4.120 -0.001 0.000 0.246 1363 V C 2.690 179.012 176.094 0.380 0.000 1.049 1363 V CA 1.674 64.137 62.300 0.272 0.000 1.024 1363 V CB -0.622 31.289 31.823 0.146 0.000 0.648 1363 V HN 0.371 nan 8.190 nan 0.000 0.447 1364 R N 0.134 120.841 120.500 0.344 0.000 2.096 1364 R HA -0.249 4.091 4.340 -0.001 0.000 0.240 1364 R C 2.284 178.690 176.300 0.176 0.000 1.139 1364 R CA 2.387 58.656 56.100 0.282 0.000 0.952 1364 R CB -0.306 30.132 30.300 0.230 0.000 0.854 1364 R HN 0.654 nan 8.270 nan 0.000 0.436 1365 E N -0.978 119.297 120.200 0.126 0.000 2.110 1365 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 1365 E C 1.905 178.521 176.600 0.026 0.000 0.988 1365 E CA 1.851 58.286 56.400 0.058 0.000 0.804 1365 E CB -0.031 29.692 29.700 0.038 0.000 0.745 1365 E HN 0.409 nan 8.360 nan 0.000 0.458 1366 T N 1.374 115.936 114.554 0.013 0.000 2.777 1366 T HA -0.115 4.235 4.350 -0.001 0.000 0.266 1366 T C 1.824 176.449 174.700 -0.125 0.000 1.040 1366 T CA 0.612 62.610 62.100 -0.170 0.000 1.141 1366 T CB -0.186 68.420 68.868 -0.437 0.000 0.868 1366 T HN 0.014 nan 8.240 nan 0.000 0.444 1367 L N 1.696 123.019 121.223 0.168 0.000 2.017 1367 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 1367 L C 1.906 178.828 176.870 0.088 0.000 1.073 1367 L CA 1.871 56.883 54.840 0.286 0.000 0.745 1367 L CB -0.650 41.646 42.059 0.395 0.000 0.894 1367 L HN 0.084 nan 8.230 nan 0.000 0.432 1368 D N -0.301 120.136 120.400 0.061 0.000 2.178 1368 D HA -0.115 4.525 4.640 -0.001 0.000 0.201 1368 D C 2.050 178.345 176.300 -0.009 0.000 0.980 1368 D CA 1.361 55.368 54.000 0.011 0.000 0.842 1368 D CB -0.117 40.690 40.800 0.011 0.000 0.948 1368 D HN 0.483 nan 8.370 nan 0.000 0.472 1369 A N -0.028 122.783 122.820 -0.015 0.000 2.209 1369 A HA 0.298 4.617 4.320 -0.001 0.000 0.212 1369 A C 1.725 179.293 177.584 -0.027 0.000 1.158 1369 A CA 1.132 53.152 52.037 -0.027 0.000 0.742 1369 A CB -0.448 18.528 19.000 -0.041 0.000 0.790 1369 A HN 0.256 nan 8.150 nan 0.000 0.472 1370 G N -0.421 108.368 108.800 -0.019 0.000 2.221 1370 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.265 1370 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.265 1370 G C 0.284 175.194 174.900 0.015 0.000 1.041 1370 G CA 0.398 45.498 45.100 -0.000 0.000 0.807 1370 G HN 0.454 nan 8.290 nan 0.000 0.502 1371 N N -0.728 117.942 118.700 -0.049 0.000 2.235 1371 N HA 0.189 4.929 4.740 -0.001 0.000 0.209 1371 N C -0.378 175.049 175.510 -0.139 0.000 1.122 1371 N CA 0.064 53.052 53.050 -0.103 0.000 0.845 1371 N CB 0.216 38.600 38.487 -0.173 0.000 1.004 1371 N HN 0.465 nan 8.380 nan 0.000 0.499 1372 Y N 0.792 121.199 120.300 0.178 0.000 2.328 1372 Y HA 0.226 4.775 4.550 -0.001 0.000 0.337 1372 Y C 1.232 177.312 175.900 0.302 0.000 1.008 1372 Y CA -1.106 57.138 58.100 0.240 0.000 1.129 1372 Y CB 1.153 39.826 38.460 0.356 0.000 1.185 1372 Y HN -0.082 nan 8.280 nan 0.000 0.476 1373 D N 0.713 121.318 120.400 0.341 0.000 2.323 1373 D HA -0.013 4.627 4.640 -0.001 0.000 0.209 1373 D C 0.254 176.636 176.300 0.136 0.000 0.973 1373 D CA 0.797 54.947 54.000 0.249 0.000 0.874 1373 D CB 0.386 41.274 40.800 0.147 0.000 0.930 1373 D HN 0.451 nan 8.370 nan 0.000 0.521 1374 S N -1.310 114.294 115.700 -0.159 0.000 2.587 1374 S HA 0.300 4.769 4.470 -0.001 0.000 0.269 1374 S C -2.556 171.306 174.600 -1.230 0.000 1.154 1374 S CA -0.975 56.638 58.200 -0.978 0.000 0.824 1374 S CB 2.404 65.265 63.200 -0.564 0.000 1.118 1374 S HN -0.315 nan 8.310 nan 0.000 0.462 1375 P HA 0.015 nan 4.420 nan 0.000 0.220 1375 P C 2.035 179.117 177.300 -0.364 0.000 1.148 1375 P CA 1.773 64.375 63.100 -0.830 0.000 0.803 1375 P CB -0.654 30.548 31.700 -0.830 0.000 0.782 1376 L N 0.392 121.373 121.223 -0.403 0.000 2.083 1376 L HA -0.112 4.228 4.340 -0.001 0.000 0.209 1376 L C 2.517 179.324 176.870 -0.104 0.000 1.083 1376 L CA 2.270 57.008 54.840 -0.169 0.000 0.752 1376 L CB -2.257 39.728 42.059 -0.124 0.000 0.899 1376 L HN 0.017 nan 8.230 nan 0.000 0.433 1377 E N -0.989 119.144 120.200 -0.111 0.000 2.072 1377 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 1377 E C 2.072 178.567 176.600 -0.175 0.000 0.985 1377 E CA 1.214 57.603 56.400 -0.019 0.000 0.801 1377 E CB -0.241 29.556 29.700 0.160 0.000 0.750 1377 E HN 0.822 nan 8.360 nan 0.000 0.452 1378 F N 1.115 120.689 119.950 -0.627 0.000 2.069 1378 F HA -0.311 4.216 4.527 -0.001 0.000 0.298 1378 F C 2.473 178.055 175.800 -0.362 0.000 1.113 1378 F CA 1.710 59.153 58.000 -0.930 0.000 1.214 1378 F CB -0.656 37.967 39.000 -0.628 0.000 0.978 1378 F HN 0.111 nan 8.300 nan 0.000 0.474 1379 C N 1.656 120.892 119.300 -0.106 0.000 2.429 1379 C HA -0.155 4.305 4.460 -0.001 0.000 0.277 1379 C C 2.800 177.718 174.990 -0.121 0.000 1.262 1379 C CA 1.603 60.620 59.018 -0.002 0.000 1.733 1379 C CB -1.371 26.483 27.740 0.189 0.000 2.010 1379 C HN 0.560 nan 8.230 nan 0.000 0.483 1380 K N 0.182 120.517 120.400 -0.108 0.000 2.063 1380 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 1380 K C 1.677 178.171 176.600 -0.177 0.000 1.048 1380 K CA 2.147 58.375 56.287 -0.099 0.000 0.928 1380 K CB -0.342 32.127 32.500 -0.052 0.000 0.713 1380 K HN 0.526 nan 8.250 nan 0.000 0.442 1381 D N 0.689 120.956 120.400 -0.222 0.000 2.117 1381 D HA -0.092 4.547 4.640 -0.001 0.000 0.198 1381 D C 1.844 177.855 176.300 -0.481 0.000 0.982 1381 D CA 0.872 54.718 54.000 -0.257 0.000 0.828 1381 D CB -0.075 40.656 40.800 -0.114 0.000 0.967 1381 D HN 0.168 nan 8.370 nan 0.000 0.464 1382 I N 0.398 120.566 120.570 -0.670 0.000 2.226 1382 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 1382 I C 2.381 177.924 176.117 -0.957 0.000 1.100 1382 I CA 0.876 61.580 61.300 -0.994 0.000 1.374 1382 I CB -0.161 37.048 38.000 -1.318 0.000 1.057 1382 I HN -0.078 nan 8.210 nan 0.000 0.413 1383 R N 0.255 120.453 120.500 -0.503 0.000 2.127 1383 R HA -0.192 4.148 4.340 -0.001 0.000 0.238 1383 R C 2.236 178.379 176.300 -0.261 0.000 1.134 1383 R CA 1.146 57.122 56.100 -0.207 0.000 0.975 1383 R CB -0.375 29.913 30.300 -0.020 0.000 0.865 1383 R HN 0.226 nan 8.270 nan 0.000 0.447 1384 L N 1.039 122.070 121.223 -0.319 0.000 2.083 1384 L HA -0.118 4.222 4.340 -0.001 0.000 0.209 1384 L C 1.876 178.532 176.870 -0.357 0.000 1.083 1384 L CA 1.530 56.212 54.840 -0.264 0.000 0.752 1384 L CB -0.232 41.697 42.059 -0.217 0.000 0.899 1384 L HN 0.130 nan 8.230 nan 0.000 0.433 1385 I N -1.330 118.869 120.570 -0.619 0.000 2.151 1385 I HA -0.361 3.808 4.170 -0.001 0.000 0.243 1385 I C 2.126 177.863 176.117 -0.633 0.000 1.080 1385 I CA 1.547 62.387 61.300 -0.767 0.000 1.339 1385 I CB -0.457 36.749 38.000 -1.323 0.000 1.039 1385 I HN 0.167 nan 8.210 nan 0.000 0.409 1386 F N 0.920 120.595 119.950 -0.458 0.000 2.163 1386 F HA -0.155 4.371 4.527 -0.001 0.000 0.297 1386 F C 2.973 178.620 175.800 -0.254 0.000 1.094 1386 F CA 1.231 58.991 58.000 -0.401 0.000 1.290 1386 F CB -1.423 37.385 39.000 -0.320 0.000 1.017 1386 F HN 0.124 nan 8.300 nan 0.000 0.483 1387 S N 0.229 115.917 115.700 -0.020 0.000 2.382 1387 S HA -0.186 4.284 4.470 -0.001 0.000 0.228 1387 S C 1.880 176.466 174.600 -0.024 0.000 1.027 1387 S CA 1.317 59.503 58.200 -0.023 0.000 0.991 1387 S CB -0.742 62.441 63.200 -0.029 0.000 0.823 1387 S HN 0.283 nan 8.310 nan 0.000 0.469 1388 N N 2.861 121.528 118.700 -0.056 0.000 2.069 1388 N HA 0.037 4.777 4.740 -0.001 0.000 0.191 1388 N C 2.005 177.563 175.510 0.079 0.000 1.031 1388 N CA 1.664 54.705 53.050 -0.016 0.000 0.852 1388 N CB -1.075 37.397 38.487 -0.024 0.000 1.018 1388 N HN 0.618 nan 8.380 nan 0.000 0.423 1389 A N 1.346 124.206 122.820 0.067 0.000 1.877 1389 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 1389 A C 2.088 179.768 177.584 0.160 0.000 1.186 1389 A CA 1.412 53.557 52.037 0.179 0.000 0.620 1389 A CB -0.353 18.738 19.000 0.150 0.000 0.822 1389 A HN 0.260 nan 8.150 nan 0.000 0.443 1390 K N -0.384 120.052 120.400 0.059 0.000 2.148 1390 K HA 0.021 4.341 4.320 -0.001 0.000 0.204 1390 K C 2.225 178.920 176.600 0.158 0.000 1.050 1390 K CA 0.929 57.269 56.287 0.088 0.000 0.942 1390 K CB -0.246 32.243 32.500 -0.017 0.000 0.724 1390 K HN 0.444 nan 8.250 nan 0.000 0.446 1391 A N 0.443 123.327 122.820 0.107 0.000 1.929 1391 A HA -0.164 4.155 4.320 -0.001 0.000 0.216 1391 A C 1.977 179.622 177.584 0.102 0.000 1.176 1391 A CA 1.023 53.110 52.037 0.084 0.000 0.628 1391 A CB -0.526 18.495 19.000 0.036 0.000 0.816 1391 A HN 0.406 nan 8.150 nan 0.000 0.444 1392 Y N 0.264 120.582 120.300 0.030 0.000 2.365 1392 Y HA 0.053 4.602 4.550 -0.001 0.000 0.293 1392 Y C 0.262 176.203 175.900 0.068 0.000 1.119 1392 Y CA 1.544 59.665 58.100 0.034 0.000 1.203 1392 Y CB 0.476 38.992 38.460 0.093 0.000 1.026 1392 Y HN 0.186 nan 8.280 nan 0.000 0.549 1393 T N 3.808 118.407 114.554 0.076 0.000 3.327 1393 T HA 0.207 4.557 4.350 -0.001 0.000 0.373 1393 T C -2.221 172.573 174.700 0.157 0.000 1.589 1393 T CA -1.148 60.976 62.100 0.041 0.000 1.497 1393 T CB 1.095 70.036 68.868 0.121 0.000 1.032 1393 T HN 0.169 nan 8.240 nan 0.000 0.640 1394 P HA 0.042 nan 4.420 nan 0.000 0.240 1394 P C 0.332 177.573 177.300 -0.098 0.000 1.190 1394 P CA 0.057 63.212 63.100 0.091 0.000 0.781 1394 P CB 0.265 31.982 31.700 0.029 0.000 0.931 1395 N N 1.761 120.410 118.700 -0.085 0.000 2.427 1395 N HA -0.016 4.724 4.740 -0.001 0.000 0.269 1395 N C 0.845 176.190 175.510 -0.275 0.000 1.235 1395 N CA 0.302 53.260 53.050 -0.153 0.000 0.934 1395 N CB 0.500 38.942 38.487 -0.076 0.000 1.121 1395 N HN 0.018 nan 8.380 nan 0.000 0.480 1396 K N 2.905 123.019 120.400 -0.477 0.000 2.515 1396 K HA -0.031 4.288 4.320 -0.001 0.000 0.196 1396 K C 1.256 177.724 176.600 -0.220 0.000 1.038 1396 K CA 0.634 56.525 56.287 -0.659 0.000 0.967 1396 K CB 0.359 32.491 32.500 -0.613 0.000 0.780 1396 K HN 0.464 nan 8.250 nan 0.000 0.483 1397 R N 1.032 121.458 120.500 -0.124 0.000 2.236 1397 R HA -0.006 4.334 4.340 -0.001 0.000 0.208 1397 R C 0.879 177.184 176.300 0.009 0.000 1.036 1397 R CA 0.304 56.380 56.100 -0.040 0.000 1.001 1397 R CB 0.094 30.374 30.300 -0.033 0.000 0.896 1397 R HN 0.114 nan 8.270 nan 0.000 0.464 1398 S N 0.006 115.725 115.700 0.032 0.000 2.592 1398 S HA 0.017 4.487 4.470 -0.001 0.000 0.271 1398 S C 1.124 175.793 174.600 0.114 0.000 1.326 1398 S CA -0.665 57.580 58.200 0.076 0.000 1.024 1398 S CB 2.138 65.396 63.200 0.097 0.000 0.921 1398 S HN -0.060 nan 8.310 nan 0.000 0.527 1399 K N 1.139 121.593 120.400 0.091 0.000 2.057 1399 K HA -0.094 4.226 4.320 -0.001 0.000 0.207 1399 K C 1.905 178.573 176.600 0.113 0.000 1.049 1399 K CA 1.352 57.691 56.287 0.086 0.000 0.931 1399 K CB -1.139 31.396 32.500 0.058 0.000 0.714 1399 K HN 0.734 nan 8.250 nan 0.000 0.440 1400 I N 0.007 120.653 120.570 0.126 0.000 2.286 1400 I HA -0.088 4.082 4.170 -0.001 0.000 0.248 1400 I C 1.994 178.232 176.117 0.202 0.000 1.115 1400 I CA 1.530 62.922 61.300 0.153 0.000 1.392 1400 I CB -0.420 37.667 38.000 0.144 0.000 1.065 1400 I HN 0.474 nan 8.210 nan 0.000 0.418 1401 Y N 0.739 121.096 120.300 0.096 0.000 2.181 1401 Y HA -0.296 4.254 4.550 -0.000 0.000 0.288 1401 Y C 2.860 178.797 175.900 0.062 0.000 1.146 1401 Y CA 2.149 60.296 58.100 0.079 0.000 1.164 1401 Y CB -0.349 38.139 38.460 0.046 0.000 0.982 1401 Y HN 0.396 nan 8.280 nan 0.000 0.515 1402 S N -0.525 115.307 115.700 0.220 0.000 2.387 1402 S HA -0.227 4.243 4.470 -0.001 0.000 0.226 1402 S C 1.929 176.570 174.600 0.068 0.000 1.026 1402 S CA 1.401 59.681 58.200 0.133 0.000 0.972 1402 S CB -0.644 62.624 63.200 0.114 0.000 0.814 1402 S HN 0.520 nan 8.310 nan 0.000 0.477 1403 M N 1.450 121.106 119.600 0.093 0.000 2.159 1403 M HA -0.067 4.413 4.480 -0.001 0.000 0.263 1403 M C 2.420 178.785 176.300 0.109 0.000 1.063 1403 M CA 1.731 57.097 55.300 0.110 0.000 1.110 1403 M CB -1.016 31.675 32.600 0.151 0.000 1.374 1403 M HN 0.375 nan 8.290 nan 0.000 0.411 1404 T N 1.233 115.837 114.554 0.082 0.000 2.708 1404 T HA -0.085 4.265 4.350 -0.001 0.000 0.266 1404 T C 1.844 176.361 174.700 -0.304 0.000 1.037 1404 T CA 1.148 63.195 62.100 -0.087 0.000 1.146 1404 T CB -0.387 68.395 68.868 -0.143 0.000 0.865 1404 T HN 0.307 nan 8.240 nan 0.000 0.435 1405 L N 0.375 121.450 121.223 -0.246 0.000 2.012 1405 L HA -0.122 4.218 4.340 -0.001 0.000 0.210 1405 L C 2.915 179.678 176.870 -0.178 0.000 1.073 1405 L CA 1.520 56.230 54.840 -0.216 0.000 0.748 1405 L CB -0.487 41.517 42.059 -0.092 0.000 0.891 1405 L HN 0.162 nan 8.230 nan 0.000 0.431 1406 R N -0.020 120.420 120.500 -0.101 0.000 2.066 1406 R HA -0.183 4.156 4.340 -0.001 0.000 0.232 1406 R C 2.313 178.558 176.300 -0.092 0.000 1.131 1406 R CA 1.307 57.367 56.100 -0.067 0.000 0.955 1406 R CB -0.202 30.088 30.300 -0.015 0.000 0.851 1406 R HN 0.156 nan 8.270 nan 0.000 0.432 1407 L N 0.412 121.570 121.223 -0.108 0.000 2.093 1407 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 1407 L C 2.270 178.974 176.870 -0.277 0.000 1.085 1407 L CA 1.878 56.665 54.840 -0.089 0.000 0.755 1407 L CB -0.710 41.389 42.059 0.067 0.000 0.904 1407 L HN 0.128 nan 8.230 nan 0.000 0.435 1408 S N -0.865 114.386 115.700 -0.749 0.000 2.370 1408 S HA -0.207 4.263 4.470 -0.001 0.000 0.226 1408 S C 2.163 176.620 174.600 -0.238 0.000 1.033 1408 S CA 1.320 58.975 58.200 -0.908 0.000 1.011 1408 S CB -0.405 62.224 63.200 -0.951 0.000 0.852 1408 S HN 0.631 nan 8.310 nan 0.000 0.457 1409 A N 1.128 123.841 122.820 -0.178 0.000 1.902 1409 A HA 0.000 4.320 4.320 -0.001 0.000 0.217 1409 A C 2.150 179.712 177.584 -0.037 0.000 1.181 1409 A CA 1.654 53.641 52.037 -0.083 0.000 0.623 1409 A CB -0.854 18.104 19.000 -0.070 0.000 0.818 1409 A HN 0.563 nan 8.150 nan 0.000 0.443 1410 L N -1.410 119.805 121.223 -0.014 0.000 2.027 1410 L HA -0.061 4.279 4.340 -0.001 0.000 0.206 1410 L C 2.201 179.106 176.870 0.058 0.000 1.074 1410 L CA 2.294 57.147 54.840 0.022 0.000 0.745 1410 L CB -0.862 41.219 42.059 0.037 0.000 0.898 1410 L HN 0.445 nan 8.230 nan 0.000 0.433 1411 F N 0.566 120.523 119.950 0.012 0.000 2.095 1411 F HA -0.207 4.319 4.527 -0.001 0.000 0.298 1411 F C 2.324 178.167 175.800 0.071 0.000 1.104 1411 F CA 1.992 60.046 58.000 0.091 0.000 1.232 1411 F CB -0.366 38.777 39.000 0.239 0.000 0.987 1411 F HN 0.172 nan 8.300 nan 0.000 0.475 1412 E N 0.450 120.521 120.200 -0.216 0.000 2.106 1412 E HA -0.242 4.108 4.350 -0.001 0.000 0.192 1412 E C 2.212 178.667 176.600 -0.242 0.000 0.984 1412 E CA 1.246 57.464 56.400 -0.303 0.000 0.806 1412 E CB -0.607 29.047 29.700 -0.077 0.000 0.750 1412 E HN 0.660 nan 8.360 nan 0.000 0.458 1413 E N 0.789 120.904 120.200 -0.142 0.000 2.058 1413 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 1413 E C 1.738 178.272 176.600 -0.110 0.000 0.997 1413 E CA 1.123 57.465 56.400 -0.096 0.000 0.801 1413 E CB 0.240 29.909 29.700 -0.052 0.000 0.746 1413 E HN -0.037 nan 8.360 nan 0.000 0.450 1414 K N 0.111 120.432 120.400 -0.132 0.000 2.103 1414 K HA -0.094 4.225 4.320 -0.001 0.000 0.204 1414 K C 2.002 178.519 176.600 -0.140 0.000 1.052 1414 K CA 0.795 57.025 56.287 -0.095 0.000 0.945 1414 K CB -0.430 32.052 32.500 -0.030 0.000 0.722 1414 K HN 0.191 nan 8.250 nan 0.000 0.443 1415 M N 1.716 121.121 119.600 -0.324 0.000 2.229 1415 M HA -0.089 4.391 4.480 -0.001 0.000 0.264 1415 M C 1.752 177.959 176.300 -0.154 0.000 1.063 1415 M CA 1.532 56.650 55.300 -0.305 0.000 1.114 1415 M CB -0.070 32.115 32.600 -0.692 0.000 1.387 1415 M HN -0.035 nan 8.290 nan 0.000 0.420 1416 K N 0.064 120.376 120.400 -0.146 0.000 2.059 1416 K HA -0.250 4.069 4.320 -0.001 0.000 0.212 1416 K C 2.232 178.811 176.600 -0.034 0.000 1.050 1416 K CA 2.438 58.680 56.287 -0.076 0.000 0.927 1416 K CB -0.340 32.121 32.500 -0.065 0.000 0.714 1416 K HN 0.473 nan 8.250 nan 0.000 0.447 1417 K N 1.199 121.582 120.400 -0.028 0.000 2.057 1417 K HA -0.096 4.224 4.320 -0.001 0.000 0.206 1417 K C 1.880 178.494 176.600 0.023 0.000 1.050 1417 K CA 1.688 57.975 56.287 0.001 0.000 0.935 1417 K CB -0.875 31.627 32.500 0.002 0.000 0.715 1417 K HN 0.187 nan 8.250 nan 0.000 0.439 1418 I N 0.893 121.475 120.570 0.019 0.000 2.226 1418 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 1418 I C 2.565 178.719 176.117 0.062 0.000 1.100 1418 I CA 1.525 62.854 61.300 0.048 0.000 1.374 1418 I CB -0.200 37.824 38.000 0.039 0.000 1.057 1418 I HN 0.257 nan 8.210 nan 0.000 0.413 1419 S N 0.232 115.948 115.700 0.027 0.000 2.402 1419 S HA -0.111 4.359 4.470 -0.001 0.000 0.229 1419 S C 2.194 176.852 174.600 0.096 0.000 1.021 1419 S CA 1.341 59.567 58.200 0.042 0.000 0.974 1419 S CB -0.044 63.158 63.200 0.003 0.000 0.800 1419 S HN 0.396 nan 8.310 nan 0.000 0.484 1420 S N 1.893 117.631 115.700 0.064 0.000 2.345 1420 S HA -0.086 4.384 4.470 -0.001 0.000 0.219 1420 S C 1.500 176.145 174.600 0.074 0.000 1.031 1420 S CA 1.066 59.299 58.200 0.055 0.000 0.984 1420 S CB -0.545 62.673 63.200 0.030 0.000 0.874 1420 S HN 0.430 nan 8.310 nan 0.000 0.451 1421 D N 0.816 121.269 120.400 0.088 0.000 2.190 1421 D HA -0.101 4.539 4.640 -0.001 0.000 0.200 1421 D C 1.439 177.830 176.300 0.152 0.000 0.992 1421 D CA 0.782 54.844 54.000 0.103 0.000 0.854 1421 D CB -0.304 40.562 40.800 0.111 0.000 0.936 1421 D HN 0.317 nan 8.370 nan 0.000 0.462 1422 F N 0.874 120.828 119.950 0.006 0.000 2.163 1422 F HA 0.027 4.554 4.527 -0.001 0.000 0.297 1422 F C 1.597 177.380 175.800 -0.028 0.000 1.094 1422 F CA 1.253 59.241 58.000 -0.021 0.000 1.290 1422 F CB -0.185 38.757 39.000 -0.097 0.000 1.017 1422 F HN -0.150 nan 8.300 nan 0.000 0.483 1423 K N 0.000 120.417 120.400 0.028 0.000 2.780 1423 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 1423 K CA 0.000 56.254 56.287 -0.056 0.000 0.838 1423 K CB 0.000 32.509 32.500 0.016 0.000 1.064 1423 K HN 0.000 nan 8.250 nan 0.000 0.543