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 1joc_1_B DATA FIRST_RESID 1289 DATA SEQUENCE QDERRALLER CLKGEGEIEK LQTKVLELQR KLDNTTAAVQ ELGRENQSLQ DATA SEQUENCE IKHTQALNRK WAEDNEVQNC MACGKGFSVT VRRHHCRQCG NIFCAECSAK DATA SEQUENCE NALTPSSKKP VRVCDACFND LQG 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 1289 Q HA 0.000 nan 4.340 nan 0.000 0.214 1289 Q C 0.000 176.000 176.000 0.000 0.000 1.003 1289 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1289 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 1290 D N 2.033 122.433 120.400 0.000 0.000 2.218 1290 D HA -0.133 4.505 4.640 -0.002 0.000 0.204 1290 D C 1.314 177.614 176.300 0.000 0.000 0.976 1290 D CA 1.317 55.317 54.000 0.000 0.000 0.853 1290 D CB 0.119 40.919 40.800 0.000 0.000 0.939 1290 D HN 0.351 nan 8.370 nan 0.000 0.481 1291 E N 0.382 120.582 120.200 0.000 0.000 2.072 1291 E HA -0.072 4.277 4.350 -0.002 0.000 0.191 1291 E C 2.164 178.764 176.600 0.000 0.000 0.985 1291 E CA 0.562 56.963 56.400 0.000 0.000 0.801 1291 E CB 0.033 29.733 29.700 0.000 0.000 0.750 1291 E HN 0.247 nan 8.360 nan 0.000 0.452 1292 R N 0.730 121.230 120.500 0.000 0.000 2.092 1292 R HA -0.033 4.306 4.340 -0.002 0.000 0.231 1292 R C 2.418 178.718 176.300 0.000 0.000 1.119 1292 R CA 0.946 57.046 56.100 0.000 0.000 0.970 1292 R CB -0.175 30.125 30.300 0.000 0.000 0.864 1292 R HN 0.075 nan 8.270 nan 0.000 0.440 1293 R N 0.666 121.166 120.500 0.000 0.000 2.080 1293 R HA -0.103 4.236 4.340 -0.002 0.000 0.236 1293 R C 2.440 178.740 176.300 0.000 0.000 1.137 1293 R CA 1.538 57.638 56.100 0.000 0.000 0.943 1293 R CB -0.544 29.756 30.300 0.000 0.000 0.846 1293 R HN 0.201 nan 8.270 nan 0.000 0.431 1294 A N 1.558 124.378 122.820 0.000 0.000 1.865 1294 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 1294 A C 2.259 179.843 177.584 0.000 0.000 1.191 1294 A CA 1.305 53.342 52.037 0.000 0.000 0.623 1294 A CB -0.759 18.241 19.000 0.000 0.000 0.826 1294 A HN 0.208 nan 8.150 nan 0.000 0.444 1295 L N -1.250 119.973 121.223 0.000 0.000 2.013 1295 L HA -0.233 4.106 4.340 -0.002 0.000 0.212 1295 L C 2.619 179.489 176.870 0.000 0.000 1.073 1295 L CA 1.634 56.474 54.840 0.000 0.000 0.753 1295 L CB -0.512 41.547 42.059 0.000 0.000 0.890 1295 L HN 0.508 nan 8.230 nan 0.000 0.432 1296 L N 0.135 121.358 121.223 0.000 0.000 2.042 1296 L HA -0.250 4.088 4.340 -0.002 0.000 0.210 1296 L C 2.438 179.308 176.870 0.000 0.000 1.076 1296 L CA 1.953 56.793 54.840 0.000 0.000 0.749 1296 L CB -0.509 41.550 42.059 0.000 0.000 0.893 1296 L HN 0.240 nan 8.230 nan 0.000 0.432 1297 E N -0.011 120.189 120.200 0.000 0.000 2.017 1297 E HA -0.260 4.088 4.350 -0.002 0.000 0.193 1297 E C 2.447 179.047 176.600 0.000 0.000 0.997 1297 E CA 1.681 58.082 56.400 0.000 0.000 0.804 1297 E CB -0.378 29.322 29.700 0.000 0.000 0.757 1297 E HN 0.405 nan 8.360 nan 0.000 0.448 1298 R N -0.492 120.008 120.500 0.000 0.000 2.133 1298 R HA -0.225 4.114 4.340 -0.002 0.000 0.245 1298 R C 2.425 178.725 176.300 0.000 0.000 1.137 1298 R CA 2.229 58.329 56.100 0.000 0.000 0.947 1298 R CB -0.791 29.509 30.300 0.000 0.000 0.865 1298 R HN 0.392 nan 8.270 nan 0.000 0.437 1299 C N 0.171 119.471 119.300 0.000 0.000 2.432 1299 C HA -0.062 4.396 4.460 -0.002 0.000 0.277 1299 C C 2.619 177.609 174.990 0.000 0.000 1.249 1299 C CA 0.465 59.483 59.018 0.000 0.000 1.725 1299 C CB -1.004 26.736 27.740 0.000 0.000 2.028 1299 C HN 0.504 nan 8.230 nan 0.000 0.477 1300 L N 0.751 121.974 121.223 0.000 0.000 2.017 1300 L HA -0.185 4.153 4.340 -0.002 0.000 0.208 1300 L C 2.676 179.547 176.870 0.000 0.000 1.073 1300 L CA 1.642 56.482 54.840 0.000 0.000 0.745 1300 L CB -0.646 41.413 42.059 0.000 0.000 0.894 1300 L HN 0.396 nan 8.230 nan 0.000 0.432 1301 K N 0.001 120.401 120.400 0.000 0.000 2.063 1301 K HA -0.131 4.188 4.320 -0.002 0.000 0.208 1301 K C 2.153 178.753 176.600 0.000 0.000 1.048 1301 K CA 1.315 57.602 56.287 0.000 0.000 0.928 1301 K CB -0.550 31.950 32.500 0.000 0.000 0.713 1301 K HN 0.414 nan 8.250 nan 0.000 0.442 1302 G N 1.786 110.586 108.800 0.000 0.000 2.446 1302 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.217 1302 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.217 1302 G C 1.201 176.101 174.900 0.000 0.000 1.168 1302 G CA 0.794 45.895 45.100 0.000 0.000 0.771 1302 G HN 0.341 nan 8.290 nan 0.000 0.551 1303 E N 0.243 120.443 120.200 0.000 0.000 2.110 1303 E HA -0.047 4.302 4.350 -0.002 0.000 0.193 1303 E C 2.749 179.349 176.600 0.000 0.000 0.988 1303 E CA 0.545 56.945 56.400 0.000 0.000 0.804 1303 E CB -0.305 29.395 29.700 0.000 0.000 0.745 1303 E HN 0.399 nan 8.360 nan 0.000 0.458 1304 G N 1.680 110.481 108.800 0.000 0.000 2.433 1304 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.216 1304 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.216 1304 G C 1.316 176.216 174.900 0.000 0.000 1.186 1304 G CA 0.691 45.791 45.100 0.000 0.000 0.779 1304 G HN 0.211 nan 8.290 nan 0.000 0.543 1305 E N 0.015 120.215 120.200 0.000 0.000 2.153 1305 E HA -0.070 4.279 4.350 -0.002 0.000 0.194 1305 E C 2.479 179.079 176.600 0.000 0.000 0.988 1305 E CA 0.466 56.866 56.400 0.000 0.000 0.811 1305 E CB -0.129 29.571 29.700 0.000 0.000 0.746 1305 E HN 0.495 nan 8.360 nan 0.000 0.466 1306 I N 0.988 121.559 120.570 0.000 0.000 2.202 1306 I HA -0.237 3.932 4.170 -0.002 0.000 0.242 1306 I C 2.283 178.400 176.117 0.000 0.000 1.091 1306 I CA 0.934 62.235 61.300 0.000 0.000 1.368 1306 I CB -0.124 37.877 38.000 0.000 0.000 1.058 1306 I HN 0.003 nan 8.210 nan 0.000 0.410 1307 E N 1.375 121.575 120.200 0.000 0.000 2.049 1307 E HA -0.238 4.111 4.350 -0.002 0.000 0.198 1307 E C 2.076 178.676 176.600 0.000 0.000 1.007 1307 E CA 1.473 57.873 56.400 0.000 0.000 0.809 1307 E CB -0.240 29.460 29.700 0.000 0.000 0.749 1307 E HN 0.363 nan 8.360 nan 0.000 0.450 1308 K N 0.014 120.414 120.400 0.000 0.000 2.032 1308 K HA -0.133 4.185 4.320 -0.002 0.000 0.209 1308 K C 2.313 178.913 176.600 0.000 0.000 1.048 1308 K CA 1.325 57.612 56.287 0.000 0.000 0.927 1308 K CB -0.382 32.119 32.500 0.000 0.000 0.712 1308 K HN 0.107 nan 8.250 nan 0.000 0.441 1309 L N 1.185 122.408 121.223 0.000 0.000 2.131 1309 L HA -0.231 4.107 4.340 -0.002 0.000 0.210 1309 L C 2.547 179.417 176.870 0.000 0.000 1.092 1309 L CA 1.325 56.166 54.840 0.000 0.000 0.759 1309 L CB -0.313 41.746 42.059 0.000 0.000 0.903 1309 L HN 0.255 nan 8.230 nan 0.000 0.435 1310 Q N -0.809 118.991 119.800 0.000 0.000 2.119 1310 Q HA -0.168 4.171 4.340 -0.002 0.000 0.201 1310 Q C 2.309 178.309 176.000 0.000 0.000 0.972 1310 Q CA 2.035 57.838 55.803 0.000 0.000 0.847 1310 Q CB -0.164 28.574 28.738 0.000 0.000 0.903 1310 Q HN 0.656 nan 8.270 nan 0.000 0.433 1311 T N -0.690 113.864 114.554 0.000 0.000 2.777 1311 T HA -0.137 4.212 4.350 -0.002 0.000 0.266 1311 T C 1.792 176.493 174.700 0.000 0.000 1.040 1311 T CA 1.259 63.359 62.100 0.000 0.000 1.141 1311 T CB -0.122 68.747 68.868 0.000 0.000 0.868 1311 T HN -0.033 nan 8.240 nan 0.000 0.444 1312 K N 1.267 121.667 120.400 0.000 0.000 2.097 1312 K HA 0.037 4.356 4.320 -0.002 0.000 0.206 1312 K C 2.125 178.725 176.600 0.001 0.000 1.049 1312 K CA 1.133 57.420 56.287 0.000 0.000 0.933 1312 K CB -1.053 31.447 32.500 0.000 0.000 0.717 1312 K HN 0.331 nan 8.250 nan 0.000 0.442 1313 V N 0.850 120.765 119.914 0.001 0.000 2.295 1313 V HA -0.221 3.897 4.120 -0.002 0.000 0.246 1313 V C 2.287 178.381 176.094 0.001 0.000 1.049 1313 V CA 1.723 64.023 62.300 0.001 0.000 1.024 1313 V CB -0.373 31.450 31.823 0.001 0.000 0.648 1313 V HN 0.313 nan 8.190 nan 0.000 0.447 1314 L N -0.629 120.595 121.223 0.001 0.000 2.217 1314 L HA -0.123 4.216 4.340 -0.002 0.000 0.211 1314 L C 2.582 179.453 176.870 0.001 0.000 1.107 1314 L CA 1.098 55.938 54.840 0.001 0.000 0.783 1314 L CB -0.364 41.696 42.059 0.001 0.000 0.919 1314 L HN 0.360 nan 8.230 nan 0.000 0.442 1315 E N 0.490 120.691 120.200 0.001 0.000 2.028 1315 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 1315 E C 2.232 178.832 176.600 0.001 0.000 0.988 1315 E CA 1.100 57.500 56.400 0.001 0.000 0.799 1315 E CB -0.239 29.461 29.700 0.000 0.000 0.755 1315 E HN 0.312 nan 8.360 nan 0.000 0.447 1316 L N 0.341 121.565 121.223 0.001 0.000 2.187 1316 L HA -0.219 4.120 4.340 -0.002 0.000 0.213 1316 L C 2.400 179.270 176.870 0.001 0.000 1.100 1316 L CA 1.057 55.898 54.840 0.001 0.000 0.765 1316 L CB -0.241 41.819 42.059 0.001 0.000 0.904 1316 L HN 0.200 nan 8.230 nan 0.000 0.437 1317 Q N 0.243 120.044 119.800 0.001 0.000 2.096 1317 Q HA -0.162 4.177 4.340 -0.002 0.000 0.197 1317 Q C 2.236 178.236 176.000 0.001 0.000 0.964 1317 Q CA 1.329 57.132 55.803 0.001 0.000 0.838 1317 Q CB -0.073 28.665 28.738 0.001 0.000 0.906 1317 Q HN 0.223 nan 8.270 nan 0.000 0.444 1318 R N 0.003 120.503 120.500 0.001 0.000 2.083 1318 R HA -0.156 4.182 4.340 -0.002 0.000 0.237 1318 R C 1.929 178.229 176.300 0.001 0.000 1.137 1318 R CA 1.856 57.956 56.100 0.001 0.000 0.951 1318 R CB -0.021 30.280 30.300 0.001 0.000 0.851 1318 R HN 0.136 nan 8.270 nan 0.000 0.434 1319 K N 0.146 120.546 120.400 0.001 0.000 2.057 1319 K HA -0.145 4.174 4.320 -0.002 0.000 0.207 1319 K C 1.977 178.578 176.600 0.001 0.000 1.049 1319 K CA 1.090 57.378 56.287 0.001 0.000 0.931 1319 K CB -0.221 32.280 32.500 0.001 0.000 0.714 1319 K HN 0.098 nan 8.250 nan 0.000 0.440 1320 L N 1.522 122.745 121.223 0.001 0.000 2.201 1320 L HA -0.135 4.204 4.340 -0.002 0.000 0.212 1320 L C 1.157 178.028 176.870 0.001 0.000 1.105 1320 L CA 1.864 56.704 54.840 0.001 0.000 0.775 1320 L CB -0.284 41.776 42.059 0.001 0.000 0.913 1320 L HN 0.100 nan 8.230 nan 0.000 0.440 1321 D N -0.896 119.505 120.400 0.001 0.000 2.162 1321 D HA -0.092 4.547 4.640 -0.002 0.000 0.203 1321 D C 1.769 178.070 176.300 0.001 0.000 0.967 1321 D CA 0.662 54.663 54.000 0.001 0.000 0.840 1321 D CB -0.029 40.771 40.800 0.001 0.000 0.972 1321 D HN 0.333 nan 8.370 nan 0.000 0.482 1322 N N -0.023 118.678 118.700 0.001 0.000 2.216 1322 N HA -0.066 4.673 4.740 -0.002 0.000 0.183 1322 N C 1.709 177.220 175.510 0.001 0.000 1.017 1322 N CA 0.987 54.037 53.050 0.001 0.000 0.861 1322 N CB -0.400 38.087 38.487 0.001 0.000 0.986 1322 N HN 0.135 nan 8.380 nan 0.000 0.428 1323 T N -0.159 114.396 114.554 0.001 0.000 2.812 1323 T HA -0.041 4.308 4.350 -0.002 0.000 0.264 1323 T C 1.838 176.539 174.700 0.001 0.000 1.042 1323 T CA 1.292 63.393 62.100 0.001 0.000 1.140 1323 T CB -0.538 68.331 68.868 0.001 0.000 0.870 1323 T HN 0.225 nan 8.240 nan 0.000 0.445 1324 T N 1.872 116.427 114.554 0.002 0.000 2.881 1324 T HA 0.032 4.380 4.350 -0.002 0.000 0.270 1324 T C 2.273 176.975 174.700 0.002 0.000 1.068 1324 T CA 1.024 63.125 62.100 0.002 0.000 1.131 1324 T CB -0.345 68.524 68.868 0.002 0.000 0.871 1324 T HN 0.434 nan 8.240 nan 0.000 0.479 1325 A N 0.951 123.772 122.820 0.002 0.000 1.935 1325 A HA 0.447 4.765 4.320 -0.002 0.000 0.214 1325 A C 2.552 180.137 177.584 0.002 0.000 1.178 1325 A CA 1.204 53.242 52.037 0.002 0.000 0.640 1325 A CB -0.735 18.266 19.000 0.002 0.000 0.825 1325 A HN 0.465 nan 8.150 nan 0.000 0.447 1326 A N -0.437 122.384 122.820 0.002 0.000 1.968 1326 A HA 0.116 4.434 4.320 -0.002 0.000 0.217 1326 A C 2.143 179.728 177.584 0.002 0.000 1.169 1326 A CA 1.484 53.522 52.037 0.002 0.000 0.638 1326 A CB -0.666 18.335 19.000 0.001 0.000 0.812 1326 A HN 0.294 nan 8.150 nan 0.000 0.446 1327 V N 1.185 121.100 119.914 0.002 0.000 2.261 1327 V HA -0.358 3.761 4.120 -0.002 0.000 0.246 1327 V C 2.854 178.950 176.094 0.003 0.000 1.047 1327 V CA 2.340 64.642 62.300 0.002 0.000 1.015 1327 V CB -1.094 30.730 31.823 0.002 0.000 0.642 1327 V HN 0.910 nan 8.190 nan 0.000 0.446 1328 Q N -0.373 119.429 119.800 0.003 0.000 2.181 1328 Q HA -0.244 4.095 4.340 -0.002 0.000 0.205 1328 Q C 1.934 177.936 176.000 0.004 0.000 0.980 1328 Q CA 1.834 57.640 55.803 0.004 0.000 0.862 1328 Q CB -0.384 28.356 28.738 0.004 0.000 0.905 1328 Q HN 0.512 nan 8.270 nan 0.000 0.429 1329 E N 1.211 121.413 120.200 0.003 0.000 2.047 1329 E HA -0.047 4.302 4.350 -0.002 0.000 0.191 1329 E C 2.126 178.728 176.600 0.004 0.000 0.987 1329 E CA 0.866 57.268 56.400 0.004 0.000 0.799 1329 E CB -0.197 29.505 29.700 0.003 0.000 0.752 1329 E HN 0.424 nan 8.360 nan 0.000 0.449 1330 L N 0.149 121.374 121.223 0.003 0.000 2.217 1330 L HA -0.041 4.298 4.340 -0.002 0.000 0.211 1330 L C 2.294 179.166 176.870 0.003 0.000 1.107 1330 L CA 0.919 55.761 54.840 0.003 0.000 0.783 1330 L CB -0.444 41.615 42.059 0.001 0.000 0.919 1330 L HN 0.185 nan 8.230 nan 0.000 0.442 1331 G N -0.155 108.647 108.800 0.004 0.000 2.404 1331 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.215 1331 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.215 1331 G C 1.697 176.602 174.900 0.007 0.000 1.174 1331 G CA 0.587 45.690 45.100 0.005 0.000 0.780 1331 G HN 0.291 nan 8.290 nan 0.000 0.537 1332 R N 0.330 120.835 120.500 0.007 0.000 2.120 1332 R HA -0.062 4.277 4.340 -0.002 0.000 0.234 1332 R C 2.202 178.507 176.300 0.009 0.000 1.123 1332 R CA 1.420 57.525 56.100 0.008 0.000 0.975 1332 R CB -0.231 30.073 30.300 0.007 0.000 0.866 1332 R HN 0.218 nan 8.270 nan 0.000 0.446 1333 E N 1.050 121.255 120.200 0.007 0.000 2.031 1333 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 1333 E C 1.718 178.323 176.600 0.008 0.000 0.994 1333 E CA 1.297 57.701 56.400 0.007 0.000 0.800 1333 E CB -0.393 29.310 29.700 0.004 0.000 0.752 1333 E HN 0.414 nan 8.360 nan 0.000 0.447 1334 N N 1.017 119.721 118.700 0.006 0.000 2.223 1334 N HA -0.161 4.578 4.740 -0.002 0.000 0.185 1334 N C 1.748 177.267 175.510 0.014 0.000 1.016 1334 N CA 0.876 53.930 53.050 0.006 0.000 0.863 1334 N CB -0.333 38.156 38.487 0.004 0.000 0.983 1334 N HN 0.307 nan 8.380 nan 0.000 0.429 1335 Q N 0.202 120.011 119.800 0.015 0.000 2.079 1335 Q HA -0.067 4.271 4.340 -0.002 0.000 0.200 1335 Q C 1.918 177.934 176.000 0.025 0.000 0.974 1335 Q CA 1.344 57.159 55.803 0.020 0.000 0.840 1335 Q CB -0.163 28.585 28.738 0.016 0.000 0.898 1335 Q HN 0.275 nan 8.270 nan 0.000 0.430 1336 S N -0.146 115.567 115.700 0.022 0.000 2.399 1336 S HA -0.089 4.380 4.470 -0.002 0.000 0.231 1336 S C 1.861 176.480 174.600 0.032 0.000 1.022 1336 S CA 0.809 59.024 58.200 0.024 0.000 0.983 1336 S CB -0.121 63.090 63.200 0.019 0.000 0.803 1336 S HN 0.460 nan 8.310 nan 0.000 0.480 1337 L N 0.526 121.767 121.223 0.030 0.000 2.162 1337 L HA -0.003 4.336 4.340 -0.002 0.000 0.205 1337 L C 2.780 179.691 176.870 0.069 0.000 1.086 1337 L CA 0.869 55.730 54.840 0.035 0.000 0.778 1337 L CB -0.366 41.699 42.059 0.009 0.000 0.928 1337 L HN 0.374 nan 8.230 nan 0.000 0.446 1338 Q N -0.215 119.622 119.800 0.063 0.000 2.084 1338 Q HA -0.206 4.133 4.340 -0.002 0.000 0.202 1338 Q C 2.236 178.299 176.000 0.104 0.000 0.978 1338 Q CA 1.233 57.094 55.803 0.098 0.000 0.844 1338 Q CB 0.015 28.791 28.738 0.064 0.000 0.898 1338 Q HN 0.395 nan 8.270 nan 0.000 0.426 1339 I N 1.480 122.088 120.570 0.065 0.000 2.099 1339 I HA -0.292 3.877 4.170 -0.002 0.000 0.239 1339 I C 2.066 178.216 176.117 0.056 0.000 1.066 1339 I CA 1.725 63.054 61.300 0.048 0.000 1.324 1339 I CB -0.979 37.042 38.000 0.035 0.000 1.037 1339 I HN 0.231 nan 8.210 nan 0.000 0.401 1340 K N -0.594 119.846 120.400 0.066 0.000 2.152 1340 K HA -0.250 4.069 4.320 -0.002 0.000 0.206 1340 K C 2.174 178.837 176.600 0.105 0.000 1.048 1340 K CA 1.479 57.809 56.287 0.071 0.000 0.933 1340 K CB -0.351 32.189 32.500 0.066 0.000 0.721 1340 K HN 0.354 nan 8.250 nan 0.000 0.447 1341 H N 0.653 119.732 119.070 0.016 0.000 2.333 1341 H HA -0.006 4.549 4.556 -0.002 0.000 0.302 1341 H C 1.671 177.009 175.328 0.018 0.000 1.075 1341 H CA 1.808 57.866 56.048 0.016 0.000 1.348 1341 H CB -0.137 29.633 29.762 0.013 0.000 1.393 1341 H HN -0.012 nan 8.280 nan 0.000 0.509 1342 T N 0.023 114.536 114.554 -0.067 0.000 2.867 1342 T HA -0.138 4.210 4.350 -0.002 0.000 0.268 1342 T C 1.893 176.544 174.700 -0.081 0.000 1.057 1342 T CA 1.276 63.302 62.100 -0.122 0.000 1.136 1342 T CB -0.136 68.713 68.868 -0.031 0.000 0.874 1342 T HN 0.407 nan 8.240 nan 0.000 0.466 1343 Q N 0.255 120.037 119.800 -0.029 0.000 2.226 1343 Q HA -0.016 4.323 4.340 -0.002 0.000 0.204 1343 Q C 2.281 178.274 176.000 -0.011 0.000 0.975 1343 Q CA 1.233 57.032 55.803 -0.008 0.000 0.866 1343 Q CB -0.133 28.614 28.738 0.015 0.000 0.915 1343 Q HN 0.578 nan 8.270 nan 0.000 0.440 1344 A N -0.189 122.614 122.820 -0.027 0.000 1.984 1344 A HA 0.065 4.383 4.320 -0.002 0.000 0.214 1344 A C 1.513 179.068 177.584 -0.048 0.000 1.173 1344 A CA 0.227 52.255 52.037 -0.014 0.000 0.673 1344 A CB -0.059 18.950 19.000 0.015 0.000 0.830 1344 A HN 0.355 nan 8.150 nan 0.000 0.453 1345 L N 0.322 121.466 121.223 -0.132 0.000 2.713 1345 L HA 0.132 4.471 4.340 -0.002 0.000 0.245 1345 L C 0.914 177.741 176.870 -0.072 0.000 1.169 1345 L CA 0.211 54.968 54.840 -0.138 0.000 0.962 1345 L CB -0.408 41.485 42.059 -0.277 0.000 1.161 1345 L HN 0.435 nan 8.230 nan 0.000 0.427 1346 N N -0.263 118.414 118.700 -0.038 0.000 2.036 1346 N HA 0.126 4.864 4.740 -0.002 0.000 0.228 1346 N C 0.086 175.603 175.510 0.012 0.000 1.368 1346 N CA -0.141 52.901 53.050 -0.013 0.000 0.846 1346 N CB 1.137 39.615 38.487 -0.016 0.000 1.145 1346 N HN 0.248 nan 8.380 nan 0.000 0.502 1347 R N 1.426 121.938 120.500 0.021 0.000 2.340 1347 R HA 0.262 4.600 4.340 -0.002 0.000 0.300 1347 R C -0.183 176.160 176.300 0.071 0.000 1.069 1347 R CA 0.178 56.306 56.100 0.046 0.000 0.984 1347 R CB 0.778 31.111 30.300 0.054 0.000 1.003 1347 R HN -0.152 nan 8.270 nan 0.000 0.459 1348 K N 1.543 121.998 120.400 0.092 0.000 2.433 1348 K HA 0.189 4.508 4.320 -0.002 0.000 0.252 1348 K C -0.658 176.065 176.600 0.205 0.000 1.015 1348 K CA -0.781 55.588 56.287 0.136 0.000 0.860 1348 K CB 0.959 33.524 32.500 0.109 0.000 1.359 1348 K HN 0.582 nan 8.250 nan 0.000 0.452 1349 W N 2.722 124.028 121.300 0.010 0.000 2.692 1349 W HA 0.117 4.776 4.660 -0.001 0.000 0.339 1349 W C -0.315 176.243 176.519 0.066 0.000 1.415 1349 W CA -0.219 57.117 57.345 -0.014 0.000 1.389 1349 W CB -0.088 29.277 29.460 -0.157 0.000 1.492 1349 W HN 0.555 nan 8.180 nan 0.000 0.545 1350 A N 5.392 128.296 122.820 0.140 0.000 2.546 1350 A HA -0.043 4.275 4.320 -0.002 0.000 0.243 1350 A C 0.439 178.137 177.584 0.189 0.000 1.063 1350 A CA 0.210 52.316 52.037 0.116 0.000 0.757 1350 A CB 0.150 19.133 19.000 -0.028 0.000 0.991 1350 A HN 0.605 nan 8.150 nan 0.000 0.503 1351 E N 1.363 121.637 120.200 0.122 0.000 2.344 1351 E HA 0.010 4.359 4.350 -0.002 0.000 0.270 1351 E C 0.311 176.929 176.600 0.030 0.000 1.021 1351 E CA -0.178 56.290 56.400 0.113 0.000 0.887 1351 E CB 0.645 30.388 29.700 0.072 0.000 0.997 1351 E HN 0.634 nan 8.360 nan 0.000 0.429 1352 D N 3.068 123.485 120.400 0.029 0.000 2.158 1352 D HA -0.186 4.452 4.640 -0.002 0.000 0.197 1352 D C 1.082 177.325 176.300 -0.096 0.000 0.995 1352 D CA 1.185 55.130 54.000 -0.091 0.000 0.846 1352 D CB 0.064 40.819 40.800 -0.076 0.000 0.941 1352 D HN 0.535 nan 8.370 nan 0.000 0.456 1353 N N 0.515 119.192 118.700 -0.038 0.000 2.309 1353 N HA -0.119 4.620 4.740 -0.002 0.000 0.182 1353 N C 0.974 176.469 175.510 -0.025 0.000 1.018 1353 N CA 0.527 53.561 53.050 -0.027 0.000 0.876 1353 N CB 0.007 38.489 38.487 -0.007 0.000 0.972 1353 N HN 0.256 nan 8.380 nan 0.000 0.434 1354 E N 0.394 120.578 120.200 -0.026 0.000 2.465 1354 E HA 0.115 4.464 4.350 -0.002 0.000 0.191 1354 E C -0.834 175.744 176.600 -0.038 0.000 1.053 1354 E CA 0.017 56.403 56.400 -0.023 0.000 0.869 1354 E CB 0.726 30.419 29.700 -0.011 0.000 0.977 1354 E HN -0.006 nan 8.360 nan 0.000 0.483 1355 V N 1.975 121.855 119.914 -0.057 0.000 2.462 1355 V HA 0.089 4.208 4.120 -0.002 0.000 0.288 1355 V C -0.023 176.087 176.094 0.025 0.000 1.020 1355 V CA -0.626 61.645 62.300 -0.049 0.000 0.857 1355 V CB 1.626 33.369 31.823 -0.133 0.000 1.013 1355 V HN 0.072 nan 8.190 nan 0.000 0.431 1356 Q N 2.425 122.279 119.800 0.089 0.000 2.247 1356 Q HA 0.321 4.660 4.340 -0.002 0.000 0.204 1356 Q C -0.249 175.891 176.000 0.233 0.000 0.872 1356 Q CA 0.161 56.069 55.803 0.175 0.000 0.951 1356 Q CB 0.673 29.454 28.738 0.072 0.000 1.099 1356 Q HN 0.831 nan 8.270 nan 0.000 0.501 1357 N N -0.912 117.904 118.700 0.193 0.000 2.367 1357 N HA 0.118 4.857 4.740 -0.002 0.000 0.278 1357 N C -1.563 173.880 175.510 -0.111 0.000 1.117 1357 N CA -0.566 52.416 53.050 -0.114 0.000 0.867 1357 N CB 1.667 40.087 38.487 -0.111 0.000 1.649 1357 N HN 0.024 nan 8.380 nan 0.000 0.479 1358 C N 3.035 122.071 119.300 -0.440 0.000 2.601 1358 C HA 0.030 4.489 4.460 -0.002 0.000 0.405 1358 C C 1.815 176.706 174.990 -0.166 0.000 1.441 1358 C CA -0.065 58.815 59.018 -0.229 0.000 1.555 1358 C CB -1.139 26.472 27.740 -0.215 0.000 2.450 1358 C HN 0.714 nan 8.230 nan 0.000 0.614 1359 M N 4.642 124.056 119.600 -0.310 0.000 2.706 1359 M HA -0.124 4.355 4.480 -0.002 0.000 0.253 1359 M C 1.680 177.962 176.300 -0.030 0.000 1.063 1359 M CA 1.531 56.665 55.300 -0.276 0.000 1.067 1359 M CB -0.847 31.401 32.600 -0.586 0.000 1.423 1359 M HN 0.969 nan 8.290 nan 0.000 0.530 1360 A N -1.515 121.355 122.820 0.084 0.000 1.975 1360 A HA 0.015 4.333 4.320 -0.002 0.000 0.197 1360 A C 1.694 179.318 177.584 0.066 0.000 1.537 1360 A CA 0.537 52.679 52.037 0.175 0.000 0.972 1360 A CB -0.184 19.020 19.000 0.340 0.000 1.019 1360 A HN 0.636 nan 8.150 nan 0.000 0.488 1361 C N -2.770 116.542 119.300 0.021 0.000 3.243 1361 C HA 0.596 5.055 4.460 -0.002 0.000 0.286 1361 C C 1.815 176.768 174.990 -0.061 0.000 1.373 1361 C CA 0.143 59.150 59.018 -0.019 0.000 1.749 1361 C CB -0.281 27.447 27.740 -0.021 0.000 2.313 1361 C HN 1.680 nan 8.230 nan 0.000 0.644 1362 G N 1.611 110.360 108.800 -0.084 0.000 2.257 1362 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.267 1362 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.267 1362 G C 0.301 175.100 174.900 -0.169 0.000 0.984 1362 G CA 0.725 45.761 45.100 -0.108 0.000 0.626 1362 G HN 0.925 nan 8.290 nan 0.000 0.540 1363 K N 1.514 121.798 120.400 -0.194 0.000 2.511 1363 K HA 0.297 4.616 4.320 -0.002 0.000 0.277 1363 K C 1.125 177.472 176.600 -0.421 0.000 1.025 1363 K CA 0.549 56.686 56.287 -0.250 0.000 1.112 1363 K CB -0.249 32.110 32.500 -0.234 0.000 0.859 1363 K HN 0.442 nan 8.250 nan 0.000 0.485 1364 G N 3.921 112.535 108.800 -0.310 0.000 2.415 1364 G HA2 0.282 4.241 3.960 -0.002 0.000 0.269 1364 G HA3 0.282 4.241 3.960 -0.002 0.000 0.269 1364 G C -0.732 173.959 174.900 -0.349 0.000 1.209 1364 G CA -0.748 44.168 45.100 -0.307 0.000 0.835 1364 G HN 0.511 nan 8.290 nan 0.000 0.534 1365 F N 0.957 120.875 119.950 -0.052 0.000 2.399 1365 F HA 0.457 4.984 4.527 -0.001 0.000 0.342 1365 F C 1.085 176.860 175.800 -0.042 0.000 1.106 1365 F CA 0.178 58.145 58.000 -0.056 0.000 1.196 1365 F CB 1.622 40.576 39.000 -0.076 0.000 1.163 1365 F HN 0.359 nan 8.300 nan 0.000 0.547 1366 S N 0.514 116.302 115.700 0.148 0.000 2.900 1366 S HA 0.332 4.801 4.470 -0.002 0.000 0.320 1366 S C 0.725 175.364 174.600 0.065 0.000 1.130 1366 S CA -0.791 57.454 58.200 0.075 0.000 0.863 1366 S CB 1.460 64.682 63.200 0.036 0.000 1.295 1366 S HN 0.309 nan 8.310 nan 0.000 0.596 1367 V N 1.846 121.783 119.914 0.038 0.000 2.515 1367 V HA -0.142 3.977 4.120 -0.002 0.000 0.250 1367 V C 2.533 178.646 176.094 0.031 0.000 1.058 1367 V CA 2.360 64.677 62.300 0.028 0.000 1.064 1367 V CB -1.333 30.502 31.823 0.020 0.000 0.675 1367 V HN 1.061 nan 8.190 nan 0.000 0.461 1368 T N -2.558 112.017 114.554 0.035 0.000 3.031 1368 T HA 0.088 4.436 4.350 -0.002 0.000 0.254 1368 T C 0.799 175.530 174.700 0.053 0.000 1.060 1368 T CA 0.237 62.359 62.100 0.037 0.000 1.135 1368 T CB -0.154 68.731 68.868 0.028 0.000 0.896 1368 T HN 0.192 nan 8.240 nan 0.000 0.472 1369 V N 4.266 124.219 119.914 0.066 0.000 2.276 1369 V HA 0.343 4.462 4.120 -0.002 0.000 0.249 1369 V C 0.316 176.523 176.094 0.188 0.000 1.160 1369 V CA -0.940 61.421 62.300 0.102 0.000 1.042 1369 V CB -0.733 31.121 31.823 0.051 0.000 1.224 1369 V HN 0.332 nan 8.190 nan 0.000 0.496 1370 R N 3.338 123.892 120.500 0.091 0.000 2.707 1370 R HA 0.435 4.774 4.340 -0.002 0.000 0.270 1370 R C 0.257 176.448 176.300 -0.181 0.000 1.083 1370 R CA -0.315 55.748 56.100 -0.062 0.000 1.182 1370 R CB 0.645 30.857 30.300 -0.148 0.000 1.084 1370 R HN 0.541 nan 8.270 nan 0.000 0.528 1371 R N 0.853 121.068 120.500 -0.476 0.000 2.486 1371 R HA 0.375 4.714 4.340 -0.002 0.000 0.286 1371 R C -0.266 175.649 176.300 -0.642 0.000 0.999 1371 R CA -0.507 55.184 56.100 -0.682 0.000 0.993 1371 R CB 1.036 30.865 30.300 -0.786 0.000 1.084 1371 R HN 0.516 nan 8.270 nan 0.000 0.487 1372 H N 0.621 119.630 119.070 -0.102 0.000 2.961 1372 H HA 0.311 4.866 4.556 -0.002 0.000 0.371 1372 H C -0.918 174.344 175.328 -0.109 0.000 1.190 1372 H CA -0.709 55.343 56.048 0.008 0.000 1.138 1372 H CB 1.758 31.579 29.762 0.098 0.000 1.816 1372 H HN 0.583 nan 8.280 nan 0.000 0.551 1373 H N -0.440 118.640 119.070 0.017 0.000 2.529 1373 H HA 0.325 4.880 4.556 -0.002 0.000 0.348 1373 H C -0.385 174.918 175.328 -0.042 0.000 1.152 1373 H CA -0.283 55.620 56.048 -0.243 0.000 1.202 1373 H CB 1.756 30.837 29.762 -1.136 0.000 1.562 1373 H HN 0.521 nan 8.280 nan 0.000 0.515 1374 C N 3.483 122.882 119.300 0.165 0.000 2.307 1374 C HA 0.335 4.793 4.460 -0.002 0.000 0.340 1374 C C 1.313 176.381 174.990 0.130 0.000 1.275 1374 C CA -0.638 58.455 59.018 0.124 0.000 1.811 1374 C CB -0.376 27.430 27.740 0.111 0.000 2.372 1374 C HN 0.915 nan 8.230 nan 0.000 0.531 1375 R N 2.131 122.723 120.500 0.154 0.000 2.316 1375 R HA 0.000 4.339 4.340 -0.002 0.000 0.202 1375 R C 1.931 178.325 176.300 0.158 0.000 1.029 1375 R CA 0.883 57.107 56.100 0.208 0.000 1.018 1375 R CB -0.290 30.132 30.300 0.204 0.000 0.888 1375 R HN 0.858 nan 8.270 nan 0.000 0.471 1376 Q N -1.136 118.734 119.800 0.116 0.000 2.304 1376 Q HA -0.015 4.323 4.340 -0.002 0.000 0.204 1376 Q C 1.570 177.630 176.000 0.100 0.000 0.936 1376 Q CA 1.272 57.131 55.803 0.093 0.000 0.878 1376 Q CB 0.269 29.045 28.738 0.063 0.000 0.983 1376 Q HN 0.457 nan 8.270 nan 0.000 0.516 1377 C N -3.159 116.211 119.300 0.116 0.000 3.019 1377 C HA 0.710 5.169 4.460 -0.002 0.000 0.295 1377 C C 1.666 176.731 174.990 0.125 0.000 1.256 1377 C CA 0.099 59.189 59.018 0.120 0.000 1.706 1377 C CB -0.185 27.638 27.740 0.139 0.000 2.153 1377 C HN 0.586 nan 8.230 nan 0.000 0.618 1378 G N 1.828 110.712 108.800 0.139 0.000 2.162 1378 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.260 1378 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.260 1378 G C -0.232 174.702 174.900 0.058 0.000 0.976 1378 G CA 0.368 45.536 45.100 0.113 0.000 0.655 1378 G HN 0.610 nan 8.290 nan 0.000 0.533 1379 N N -0.212 118.527 118.700 0.064 0.000 2.408 1379 N HA 0.567 5.305 4.740 -0.002 0.000 0.260 1379 N C 0.535 175.794 175.510 -0.418 0.000 1.242 1379 N CA -0.122 52.838 53.050 -0.151 0.000 0.959 1379 N CB 0.756 39.159 38.487 -0.141 0.000 1.201 1379 N HN 0.267 nan 8.380 nan 0.000 0.511 1380 I N 1.166 121.280 120.570 -0.759 0.000 2.392 1380 I HA 0.378 4.547 4.170 -0.002 0.000 0.295 1380 I C -0.731 174.888 176.117 -0.829 0.000 0.985 1380 I CA -0.357 60.479 61.300 -0.773 0.000 1.221 1380 I CB 0.524 38.093 38.000 -0.719 0.000 1.366 1380 I HN 0.229 nan 8.210 nan 0.000 0.467 1381 F N 3.673 123.631 119.950 0.014 0.000 2.643 1381 F HA 0.449 4.975 4.527 -0.002 0.000 0.314 1381 F C 0.375 176.349 175.800 0.290 0.000 1.096 1381 F CA -0.960 57.135 58.000 0.158 0.000 0.953 1381 F CB 0.947 39.986 39.000 0.064 0.000 1.345 1381 F HN 0.476 nan 8.300 nan 0.000 0.468 1382 C N 0.070 119.614 119.300 0.406 0.000 2.563 1382 C HA 0.715 5.174 4.460 -0.002 0.000 0.358 1382 C C 1.700 176.905 174.990 0.358 0.000 1.336 1382 C CA -0.073 59.147 59.018 0.337 0.000 2.454 1382 C CB 0.285 28.076 27.740 0.086 0.000 2.448 1382 C HN 1.064 nan 8.230 nan 0.000 0.670 1383 A N 0.007 123.055 122.820 0.380 0.000 1.972 1383 A HA -0.088 4.231 4.320 -0.002 0.000 0.219 1383 A C 1.914 179.556 177.584 0.096 0.000 1.169 1383 A CA 2.006 54.200 52.037 0.262 0.000 0.635 1383 A CB -0.676 18.457 19.000 0.222 0.000 0.810 1383 A HN 0.951 nan 8.150 nan 0.000 0.446 1384 E N -1.257 118.994 120.200 0.085 0.000 2.274 1384 E HA -0.030 4.319 4.350 -0.002 0.000 0.194 1384 E C 1.296 177.901 176.600 0.008 0.000 0.996 1384 E CA 0.886 57.303 56.400 0.027 0.000 0.840 1384 E CB -0.382 29.328 29.700 0.017 0.000 0.772 1384 E HN 0.581 nan 8.360 nan 0.000 0.491 1385 C N 0.292 119.623 119.300 0.051 0.000 2.780 1385 C HA 0.287 4.745 4.460 -0.002 0.000 0.287 1385 C C 0.861 175.789 174.990 -0.104 0.000 1.288 1385 C CA 0.265 59.294 59.018 0.019 0.000 1.713 1385 C CB -0.972 26.855 27.740 0.145 0.000 1.955 1385 C HN 0.308 nan 8.230 nan 0.000 0.613 1386 S N -1.236 114.421 115.700 -0.072 0.000 2.924 1386 S HA 0.344 4.812 4.470 -0.002 0.000 0.244 1386 S C 0.419 174.952 174.600 -0.112 0.000 0.842 1386 S CA 0.449 58.563 58.200 -0.143 0.000 1.086 1386 S CB -0.267 62.898 63.200 -0.059 0.000 1.295 1386 S HN 0.316 nan 8.310 nan 0.000 0.500 1387 A N 1.333 124.081 122.820 -0.120 0.000 2.238 1387 A HA 0.339 4.657 4.320 -0.002 0.000 0.208 1387 A C 0.667 178.164 177.584 -0.146 0.000 1.177 1387 A CA 0.189 52.155 52.037 -0.118 0.000 0.804 1387 A CB -0.039 18.901 19.000 -0.101 0.000 0.823 1387 A HN 0.561 nan 8.150 nan 0.000 0.482 1388 K N 0.069 120.358 120.400 -0.184 0.000 2.156 1388 K HA 0.482 4.801 4.320 -0.002 0.000 0.250 1388 K C -1.163 175.422 176.600 -0.025 0.000 0.955 1388 K CA -0.568 55.590 56.287 -0.214 0.000 0.855 1388 K CB 1.262 33.406 32.500 -0.593 0.000 1.101 1388 K HN 0.300 nan 8.250 nan 0.000 0.434 1389 N N -0.105 118.646 118.700 0.086 0.000 2.319 1389 N HA 0.652 5.391 4.740 -0.002 0.000 0.305 1389 N C -1.561 174.118 175.510 0.281 0.000 1.103 1389 N CA -0.623 52.515 53.050 0.147 0.000 0.815 1389 N CB 2.058 40.597 38.487 0.087 0.000 1.288 1389 N HN 0.605 nan 8.380 nan 0.000 0.493 1390 A N 0.980 123.904 122.820 0.174 0.000 2.593 1390 A HA 0.588 4.907 4.320 -0.002 0.000 0.290 1390 A C -1.488 176.107 177.584 0.018 0.000 1.126 1390 A CA -0.647 51.429 52.037 0.065 0.000 0.695 1390 A CB 0.944 19.921 19.000 -0.039 0.000 1.290 1390 A HN 0.547 nan 8.150 nan 0.000 0.414 1391 L N 1.927 123.131 121.223 -0.031 0.000 2.281 1391 L HA 0.502 4.841 4.340 -0.002 0.000 0.285 1391 L C 0.604 177.464 176.870 -0.017 0.000 1.074 1391 L CA -0.079 54.750 54.840 -0.018 0.000 0.817 1391 L CB 1.177 43.218 42.059 -0.029 0.000 1.168 1391 L HN 0.949 nan 8.230 nan 0.000 0.434 1392 T N -0.481 114.076 114.554 0.006 0.000 2.916 1392 T HA 0.481 4.830 4.350 -0.002 0.000 0.292 1392 T C -1.969 172.740 174.700 0.015 0.000 1.064 1392 T CA -1.605 60.503 62.100 0.013 0.000 1.011 1392 T CB 2.007 70.895 68.868 0.035 0.000 1.152 1392 T HN 0.386 nan 8.240 nan 0.000 0.510 1393 P HA 0.046 nan 4.420 nan 0.000 0.241 1393 P C 1.238 178.550 177.300 0.020 0.000 1.191 1393 P CA 0.374 63.484 63.100 0.016 0.000 0.771 1393 P CB -0.005 31.706 31.700 0.017 0.000 0.929 1394 S N -2.086 113.631 115.700 0.029 0.000 2.528 1394 S HA 0.135 4.604 4.470 -0.002 0.000 0.219 1394 S C 0.869 175.483 174.600 0.024 0.000 0.985 1394 S CA 0.002 58.220 58.200 0.030 0.000 0.914 1394 S CB -0.374 62.855 63.200 0.049 0.000 0.776 1394 S HN 0.193 nan 8.310 nan 0.000 0.526 1395 S N -0.441 115.273 115.700 0.023 0.000 2.565 1395 S HA 0.449 4.918 4.470 -0.002 0.000 0.269 1395 S C -0.039 174.571 174.600 0.015 0.000 1.153 1395 S CA -0.739 57.472 58.200 0.019 0.000 0.835 1395 S CB 1.605 64.822 63.200 0.027 0.000 1.122 1395 S HN 0.193 nan 8.310 nan 0.000 0.462 1396 K N 1.142 121.550 120.400 0.012 0.000 2.167 1396 K HA 0.168 4.487 4.320 -0.002 0.000 0.203 1396 K C 0.054 176.661 176.600 0.012 0.000 1.052 1396 K CA 0.723 57.015 56.287 0.009 0.000 0.956 1396 K CB -0.079 32.425 32.500 0.007 0.000 0.735 1396 K HN 0.504 nan 8.250 nan 0.000 0.451 1397 K N 1.522 121.931 120.400 0.016 0.000 2.098 1397 K HA 0.252 4.571 4.320 -0.002 0.000 0.261 1397 K C -2.557 174.059 176.600 0.028 0.000 0.987 1397 K CA -2.270 54.029 56.287 0.020 0.000 0.916 1397 K CB 1.230 33.742 32.500 0.021 0.000 1.039 1397 K HN -0.098 nan 8.250 nan 0.000 0.455 1398 P HA -0.055 nan 4.420 nan 0.000 0.265 1398 P C -0.884 176.447 177.300 0.052 0.000 1.193 1398 P CA -0.235 62.891 63.100 0.043 0.000 0.765 1398 P CB 0.579 32.310 31.700 0.051 0.000 0.823 1399 V N 1.010 120.962 119.914 0.063 0.000 2.919 1399 V HA 0.551 4.670 4.120 -0.002 0.000 0.316 1399 V C 0.202 176.345 176.094 0.081 0.000 1.077 1399 V CA -1.460 60.885 62.300 0.076 0.000 0.977 1399 V CB 1.776 33.653 31.823 0.091 0.000 1.039 1399 V HN 0.380 nan 8.190 nan 0.000 0.441 1400 R N 1.597 122.144 120.500 0.080 0.000 2.484 1400 R HA 0.495 4.834 4.340 -0.002 0.000 0.293 1400 R C -0.561 175.772 176.300 0.056 0.000 1.023 1400 R CA 0.305 56.438 56.100 0.055 0.000 1.037 1400 R CB 0.500 30.829 30.300 0.049 0.000 0.951 1400 R HN 1.099 nan 8.270 nan 0.000 0.418 1401 V N 2.220 122.147 119.914 0.022 0.000 3.078 1401 V HA 0.488 4.606 4.120 -0.002 0.000 0.311 1401 V C 0.204 176.207 176.094 -0.151 0.000 1.138 1401 V CA -1.339 60.951 62.300 -0.016 0.000 1.007 1401 V CB 1.074 32.935 31.823 0.063 0.000 1.045 1401 V HN 1.034 nan 8.190 nan 0.000 0.432 1402 C N 0.613 119.707 119.300 -0.344 0.000 2.580 1402 C HA 0.499 4.958 4.460 -0.002 0.000 0.371 1402 C C 1.593 176.427 174.990 -0.261 0.000 1.308 1402 C CA 0.195 58.852 59.018 -0.601 0.000 2.428 1402 C CB 0.023 27.025 27.740 -1.230 0.000 2.529 1402 C HN 0.928 nan 8.230 nan 0.000 0.657 1403 D N 1.007 121.262 120.400 -0.241 0.000 2.133 1403 D HA -0.102 4.537 4.640 -0.002 0.000 0.195 1403 D C 2.276 178.571 176.300 -0.008 0.000 0.997 1403 D CA 2.270 56.204 54.000 -0.110 0.000 0.840 1403 D CB -0.659 40.077 40.800 -0.106 0.000 0.947 1403 D HN 0.815 nan 8.370 nan 0.000 0.452 1404 A N 0.439 123.234 122.820 -0.043 0.000 1.851 1404 A HA -0.226 4.093 4.320 -0.002 0.000 0.216 1404 A C 2.540 180.145 177.584 0.036 0.000 1.195 1404 A CA 1.715 53.758 52.037 0.010 0.000 0.622 1404 A CB -1.093 17.917 19.000 0.018 0.000 0.831 1404 A HN 0.398 nan 8.150 nan 0.000 0.444 1405 C N -2.010 117.301 119.300 0.017 0.000 2.422 1405 C HA -0.013 4.446 4.460 -0.002 0.000 0.279 1405 C C 2.382 177.408 174.990 0.060 0.000 1.305 1405 C CA 0.698 59.735 59.018 0.032 0.000 1.757 1405 C CB -1.791 25.961 27.740 0.020 0.000 1.962 1405 C HN 0.641 nan 8.230 nan 0.000 0.499 1406 F N 2.620 122.533 119.950 -0.061 0.000 2.014 1406 F HA -0.131 4.394 4.527 -0.002 0.000 0.295 1406 F C 2.294 178.075 175.800 -0.031 0.000 1.145 1406 F CA 1.885 59.857 58.000 -0.047 0.000 1.178 1406 F CB -0.564 38.401 39.000 -0.059 0.000 0.972 1406 F HN 0.153 nan 8.300 nan 0.000 0.476 1407 N N 0.487 119.364 118.700 0.295 0.000 2.443 1407 N HA -0.196 4.542 4.740 -0.002 0.000 0.184 1407 N C 1.214 176.738 175.510 0.023 0.000 1.037 1407 N CA 1.484 54.623 53.050 0.148 0.000 0.896 1407 N CB -0.534 38.047 38.487 0.156 0.000 0.959 1407 N HN 0.472 nan 8.380 nan 0.000 0.442 1408 D N 0.472 120.882 120.400 0.016 0.000 2.149 1408 D HA 0.024 4.663 4.640 -0.002 0.000 0.201 1408 D C 0.997 177.273 176.300 -0.041 0.000 0.972 1408 D CA 0.481 54.479 54.000 -0.003 0.000 0.835 1408 D CB 0.140 40.948 40.800 0.013 0.000 0.966 1408 D HN 0.128 nan 8.370 nan 0.000 0.476 1409 L N 1.709 122.878 121.223 -0.090 0.000 2.939 1409 L HA 0.118 4.457 4.340 -0.002 0.000 0.239 1409 L C 0.048 176.811 176.870 -0.179 0.000 1.325 1409 L CA -0.117 54.648 54.840 -0.126 0.000 1.170 1409 L CB -0.797 41.170 42.059 -0.154 0.000 1.538 1409 L HN 0.243 nan 8.230 nan 0.000 0.452 1410 Q N -0.959 118.765 119.800 -0.126 0.000 2.416 1410 Q HA -0.227 4.112 4.340 -0.002 0.000 0.319 1410 Q C 0.339 176.226 176.000 -0.189 0.000 1.318 1410 Q CA 0.593 56.329 55.803 -0.112 0.000 0.915 1410 Q CB -2.390 26.301 28.738 -0.077 0.000 1.184 1410 Q HN 0.646 nan 8.270 nan 0.000 0.444 1411 G N 0.000 108.606 108.800 -0.323 0.000 5.446 1411 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 1411 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1411 G CA 0.000 44.732 45.100 -0.613 0.000 0.502 1411 G HN 0.000 nan 8.290 nan 0.000 0.925