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 1nyh_1_A DATA FIRST_RESID 1271 DATA SEQUENCE LSFVDIVLSK AASALDEKEK QLAVANEIIR SLSDEVMRNE IRITSLQGDL DATA SEQUENCE TFTKKCLENA RSQISEKDAK INKLME 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 1271 L HA 0.000 nan 4.340 nan 0.000 0.000 1271 L C 0.000 176.899 176.870 0.048 0.000 0.000 1271 L CA 0.000 54.857 54.840 0.029 0.000 0.000 1271 L CB 0.000 42.068 42.059 0.015 0.000 0.000 1272 S N -0.863 114.864 115.700 0.044 0.000 2.576 1272 S HA 0.437 4.906 4.470 -0.000 0.000 0.276 1272 S C 0.853 175.512 174.600 0.098 0.000 1.339 1272 S CA 0.452 58.695 58.200 0.072 0.000 1.039 1272 S CB 0.199 63.427 63.200 0.047 0.000 0.902 1272 S HN 1.644 nan 8.310 nan 0.000 0.516 1273 F N 4.963 124.913 119.950 0.000 0.000 2.269 1273 F HA -0.037 4.490 4.527 -0.000 0.000 0.301 1273 F C 1.697 177.497 175.800 0.000 0.000 1.082 1273 F CA 1.437 59.437 58.000 0.000 0.000 1.360 1273 F CB -0.447 38.553 39.000 0.000 0.000 1.041 1273 F HN 0.461 nan 8.300 nan 0.000 0.512 1274 V N 0.108 119.966 119.914 -0.094 0.000 2.343 1274 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 1274 V C 2.011 177.997 176.094 -0.180 0.000 1.051 1274 V CA 2.136 64.334 62.300 -0.171 0.000 1.036 1274 V CB -0.761 31.038 31.823 -0.039 0.000 0.654 1274 V HN 0.196 nan 8.190 nan 0.000 0.451 1275 D N -0.297 120.042 120.400 -0.102 0.000 2.264 1275 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 1275 D C 2.035 178.269 176.300 -0.109 0.000 0.966 1275 D CA 0.792 54.744 54.000 -0.080 0.000 0.864 1275 D CB -0.003 40.777 40.800 -0.033 0.000 0.933 1275 D HN 0.282 nan 8.370 nan 0.000 0.499 1276 I N 0.146 120.617 120.570 -0.164 0.000 2.235 1276 I HA -0.166 4.004 4.170 -0.000 0.000 0.241 1276 I C 2.391 178.362 176.117 -0.244 0.000 1.085 1276 I CA 0.559 61.759 61.300 -0.166 0.000 1.378 1276 I CB -0.807 37.126 38.000 -0.112 0.000 1.076 1276 I HN -0.087 nan 8.210 nan 0.000 0.415 1277 V N 1.393 121.036 119.914 -0.451 0.000 2.231 1277 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 1277 V C 2.679 178.656 176.094 -0.195 0.000 1.054 1277 V CA 1.664 63.744 62.300 -0.367 0.000 1.015 1277 V CB -0.701 30.836 31.823 -0.478 0.000 0.638 1277 V HN 0.345 nan 8.190 nan 0.000 0.444 1278 L N -0.259 120.862 121.223 -0.170 0.000 2.051 1278 L HA -0.267 4.073 4.340 -0.000 0.000 0.214 1278 L C 2.672 179.495 176.870 -0.079 0.000 1.076 1278 L CA 2.225 57.003 54.840 -0.103 0.000 0.758 1278 L CB -0.776 41.232 42.059 -0.084 0.000 0.890 1278 L HN 0.389 nan 8.230 nan 0.000 0.433 1279 S N -0.555 115.096 115.700 -0.081 0.000 2.370 1279 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 1279 S C 1.855 176.425 174.600 -0.050 0.000 1.033 1279 S CA 1.222 59.389 58.200 -0.056 0.000 1.011 1279 S CB -0.004 63.166 63.200 -0.049 0.000 0.852 1279 S HN 0.382 nan 8.310 nan 0.000 0.457 1280 K N 1.345 121.707 120.400 -0.063 0.000 2.057 1280 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 1280 K C 2.330 178.906 176.600 -0.040 0.000 1.049 1280 K CA 1.289 57.548 56.287 -0.047 0.000 0.931 1280 K CB -0.452 32.017 32.500 -0.052 0.000 0.714 1280 K HN 0.375 nan 8.250 nan 0.000 0.440 1281 A N 1.885 124.675 122.820 -0.050 0.000 1.873 1281 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 1281 A C 2.508 180.074 177.584 -0.030 0.000 1.186 1281 A CA 1.708 53.722 52.037 -0.038 0.000 0.616 1281 A CB -0.646 18.327 19.000 -0.044 0.000 0.823 1281 A HN 0.312 nan 8.150 nan 0.000 0.442 1282 A N -0.887 121.914 122.820 -0.032 0.000 1.908 1282 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 1282 A C 2.475 180.047 177.584 -0.020 0.000 1.181 1282 A CA 2.252 54.274 52.037 -0.024 0.000 0.627 1282 A CB -0.909 18.076 19.000 -0.025 0.000 0.818 1282 A HN 0.453 nan 8.150 nan 0.000 0.445 1283 S N -0.953 114.734 115.700 -0.021 0.000 2.368 1283 S HA 0.045 4.515 4.470 -0.000 0.000 0.224 1283 S C 2.291 176.883 174.600 -0.013 0.000 1.029 1283 S CA 1.194 59.384 58.200 -0.016 0.000 0.988 1283 S CB -0.444 62.747 63.200 -0.015 0.000 0.838 1283 S HN 0.801 nan 8.310 nan 0.000 0.462 1284 A N 1.372 124.183 122.820 -0.015 0.000 1.892 1284 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 1284 A C 2.128 179.706 177.584 -0.010 0.000 1.188 1284 A CA 1.893 53.923 52.037 -0.012 0.000 0.631 1284 A CB -0.939 18.054 19.000 -0.013 0.000 0.822 1284 A HN 0.531 nan 8.150 nan 0.000 0.447 1285 L N 0.273 121.489 121.223 -0.012 0.000 2.083 1285 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 1285 L C 1.979 178.843 176.870 -0.009 0.000 1.083 1285 L CA 2.857 57.691 54.840 -0.010 0.000 0.752 1285 L CB -0.602 41.451 42.059 -0.011 0.000 0.899 1285 L HN 0.540 nan 8.230 nan 0.000 0.433 1286 D N -0.725 119.670 120.400 -0.009 0.000 2.104 1286 D HA -0.263 4.377 4.640 -0.000 0.000 0.194 1286 D C 1.970 178.266 176.300 -0.006 0.000 0.994 1286 D CA 1.663 55.659 54.000 -0.008 0.000 0.830 1286 D CB -0.019 40.776 40.800 -0.008 0.000 0.959 1286 D HN 0.498 nan 8.370 nan 0.000 0.452 1287 E N -0.282 119.915 120.200 -0.006 0.000 2.033 1287 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 1287 E C 1.925 178.523 176.600 -0.004 0.000 1.011 1287 E CA 1.404 57.801 56.400 -0.005 0.000 0.815 1287 E CB -0.082 29.616 29.700 -0.004 0.000 0.755 1287 E HN 0.025 nan 8.360 nan 0.000 0.451 1288 K N 0.812 121.210 120.400 -0.005 0.000 2.103 1288 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 1288 K C 1.884 178.482 176.600 -0.004 0.000 1.048 1288 K CA 1.625 57.910 56.287 -0.004 0.000 0.930 1288 K CB -0.252 32.246 32.500 -0.004 0.000 0.716 1288 K HN -0.011 nan 8.250 nan 0.000 0.444 1289 E N 0.374 120.571 120.200 -0.004 0.000 2.160 1289 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 1289 E C 1.355 177.953 176.600 -0.003 0.000 0.991 1289 E CA 1.575 57.972 56.400 -0.004 0.000 0.810 1289 E CB 0.104 29.801 29.700 -0.005 0.000 0.742 1289 E HN 0.320 nan 8.360 nan 0.000 0.466 1290 K N -0.454 119.944 120.400 -0.003 0.000 2.098 1290 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 1290 K C 2.286 178.885 176.600 -0.002 0.000 1.051 1290 K CA 0.831 57.117 56.287 -0.003 0.000 0.957 1290 K CB -0.065 32.433 32.500 -0.003 0.000 0.738 1290 K HN 0.126 nan 8.250 nan 0.000 0.447 1291 Q N 0.835 120.634 119.800 -0.002 0.000 2.096 1291 Q HA -0.237 4.103 4.340 -0.000 0.000 0.208 1291 Q C 2.237 178.236 176.000 -0.002 0.000 0.993 1291 Q CA 1.566 57.368 55.803 -0.002 0.000 0.862 1291 Q CB -0.331 28.406 28.738 -0.002 0.000 0.915 1291 Q HN 0.204 nan 8.270 nan 0.000 0.416 1292 L N 0.454 121.676 121.223 -0.002 0.000 2.093 1292 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 1292 L C 2.198 179.067 176.870 -0.002 0.000 1.085 1292 L CA 1.828 56.667 54.840 -0.002 0.000 0.755 1292 L CB -0.609 41.448 42.059 -0.002 0.000 0.904 1292 L HN 0.124 nan 8.230 nan 0.000 0.435 1293 A N -1.176 121.643 122.820 -0.002 0.000 1.940 1293 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 1293 A C 2.229 179.812 177.584 -0.001 0.000 1.176 1293 A CA 2.046 54.082 52.037 -0.002 0.000 0.631 1293 A CB -0.980 18.019 19.000 -0.002 0.000 0.814 1293 A HN 0.311 nan 8.150 nan 0.000 0.446 1294 V N -0.400 119.513 119.914 -0.001 0.000 2.323 1294 V HA -0.155 3.965 4.120 -0.000 0.000 0.244 1294 V C 3.048 179.141 176.094 -0.001 0.000 1.041 1294 V CA 1.612 63.911 62.300 -0.001 0.000 1.025 1294 V CB -1.280 30.542 31.823 -0.001 0.000 0.656 1294 V HN 0.612 nan 8.190 nan 0.000 0.451 1295 A N 0.810 123.629 122.820 -0.001 0.000 1.884 1295 A HA -0.325 3.995 4.320 -0.000 0.000 0.219 1295 A C 2.064 179.648 177.584 -0.001 0.000 1.197 1295 A CA 2.473 54.509 52.037 -0.001 0.000 0.637 1295 A CB -0.895 18.104 19.000 -0.001 0.000 0.827 1295 A HN 0.602 nan 8.150 nan 0.000 0.450 1296 N N -0.574 118.125 118.700 -0.001 0.000 2.205 1296 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 1296 N C 1.722 177.231 175.510 -0.001 0.000 1.015 1296 N CA 1.585 54.635 53.050 -0.001 0.000 0.862 1296 N CB -0.329 38.157 38.487 -0.001 0.000 0.986 1296 N HN 0.623 nan 8.380 nan 0.000 0.429 1297 E N 1.374 121.574 120.200 -0.001 0.000 2.023 1297 E HA -0.057 4.293 4.350 -0.000 0.000 0.196 1297 E C 2.065 178.664 176.600 -0.000 0.000 1.003 1297 E CA 0.879 57.279 56.400 -0.001 0.000 0.809 1297 E CB -0.417 29.282 29.700 -0.001 0.000 0.755 1297 E HN 0.303 nan 8.360 nan 0.000 0.449 1298 I N 0.171 120.741 120.570 -0.000 0.000 2.113 1298 I HA -0.346 3.824 4.170 -0.000 0.000 0.242 1298 I C 2.356 178.472 176.117 -0.000 0.000 1.064 1298 I CA 1.421 62.721 61.300 -0.000 0.000 1.320 1298 I CB -0.456 37.544 38.000 -0.000 0.000 1.028 1298 I HN 0.152 nan 8.210 nan 0.000 0.406 1299 I N 0.161 120.731 120.570 -0.000 0.000 2.151 1299 I HA -0.354 3.816 4.170 -0.000 0.000 0.243 1299 I C 2.801 178.918 176.117 -0.000 0.000 1.080 1299 I CA 1.506 62.806 61.300 -0.000 0.000 1.339 1299 I CB -0.566 37.434 38.000 -0.000 0.000 1.039 1299 I HN 0.218 nan 8.210 nan 0.000 0.409 1300 R N 0.548 121.048 120.500 -0.000 0.000 2.103 1300 R HA -0.234 4.105 4.340 -0.000 0.000 0.234 1300 R C 2.499 178.799 176.300 -0.000 0.000 1.132 1300 R CA 2.364 58.464 56.100 -0.000 0.000 0.925 1300 R CB -0.693 29.606 30.300 -0.000 0.000 0.842 1300 R HN 0.304 nan 8.270 nan 0.000 0.430 1301 S N 0.521 116.220 115.700 -0.000 0.000 2.380 1301 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 1301 S C 2.118 176.718 174.600 0.000 0.000 1.050 1301 S CA 1.799 59.999 58.200 0.000 0.000 1.100 1301 S CB -0.346 62.854 63.200 0.000 0.000 0.984 1301 S HN 0.390 nan 8.310 nan 0.000 0.434 1302 L N 0.550 121.773 121.223 0.000 0.000 2.046 1302 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 1302 L C 2.763 179.634 176.870 0.001 0.000 1.077 1302 L CA 1.336 56.176 54.840 0.000 0.000 0.747 1302 L CB -0.876 41.184 42.059 0.000 0.000 0.896 1302 L HN 0.319 nan 8.230 nan 0.000 0.432 1303 S N -0.206 115.494 115.700 0.000 0.000 2.387 1303 S HA -0.221 4.249 4.470 -0.000 0.000 0.230 1303 S C 1.489 176.089 174.600 0.000 0.000 1.035 1303 S CA 1.643 59.843 58.200 0.000 0.000 1.014 1303 S CB -0.239 62.961 63.200 0.000 0.000 0.836 1303 S HN 0.428 nan 8.310 nan 0.000 0.466 1304 D N 0.718 121.118 120.400 0.000 0.000 2.077 1304 D HA -0.106 4.534 4.640 -0.000 0.000 0.193 1304 D C 2.000 178.301 176.300 0.001 0.000 0.989 1304 D CA 1.237 55.237 54.000 0.000 0.000 0.831 1304 D CB -0.535 40.265 40.800 0.000 0.000 0.979 1304 D HN 0.497 nan 8.370 nan 0.000 0.449 1305 E N 0.210 120.410 120.200 0.001 0.000 2.086 1305 E HA -0.204 4.146 4.350 -0.000 0.000 0.200 1305 E C 2.072 178.673 176.600 0.001 0.000 1.012 1305 E CA 1.254 57.654 56.400 0.001 0.000 0.812 1305 E CB -0.026 29.675 29.700 0.001 0.000 0.743 1305 E HN 0.009 nan 8.360 nan 0.000 0.453 1306 V N 0.904 120.818 119.914 0.001 0.000 2.255 1306 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 1306 V C 2.495 178.590 176.094 0.001 0.000 1.051 1306 V CA 2.260 64.561 62.300 0.001 0.000 1.018 1306 V CB -0.525 31.299 31.823 0.001 0.000 0.641 1306 V HN 0.465 nan 8.190 nan 0.000 0.445 1307 M N -0.649 118.951 119.600 0.001 0.000 2.113 1307 M HA -0.332 4.148 4.480 -0.000 0.000 0.255 1307 M C 2.463 178.764 176.300 0.001 0.000 1.073 1307 M CA 2.253 57.554 55.300 0.001 0.000 1.091 1307 M CB -0.288 32.313 32.600 0.001 0.000 1.309 1307 M HN 0.214 nan 8.290 nan 0.000 0.407 1308 R N -0.164 120.337 120.500 0.001 0.000 2.103 1308 R HA -0.164 4.176 4.340 -0.000 0.000 0.242 1308 R C 1.851 178.153 176.300 0.002 0.000 1.142 1308 R CA 2.229 58.330 56.100 0.002 0.000 0.960 1308 R CB -0.725 29.576 30.300 0.002 0.000 0.858 1308 R HN 0.620 nan 8.270 nan 0.000 0.439 1309 N N 0.370 119.071 118.700 0.002 0.000 2.025 1309 N HA -0.191 4.549 4.740 -0.000 0.000 0.194 1309 N C 1.532 177.044 175.510 0.003 0.000 1.044 1309 N CA 1.252 54.304 53.050 0.003 0.000 0.851 1309 N CB -0.058 38.430 38.487 0.003 0.000 1.036 1309 N HN 0.313 nan 8.380 nan 0.000 0.422 1310 E N 0.378 120.579 120.200 0.003 0.000 2.267 1310 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 1310 E C 1.810 178.412 176.600 0.003 0.000 0.998 1310 E CA 0.656 57.057 56.400 0.003 0.000 0.830 1310 E CB -0.046 29.655 29.700 0.002 0.000 0.751 1310 E HN 0.429 nan 8.360 nan 0.000 0.491 1311 I N 0.689 121.261 120.570 0.003 0.000 2.162 1311 I HA -0.222 3.948 4.170 -0.000 0.000 0.238 1311 I C 2.675 178.795 176.117 0.005 0.000 1.076 1311 I CA 0.963 62.265 61.300 0.003 0.000 1.353 1311 I CB -0.116 37.886 38.000 0.002 0.000 1.063 1311 I HN -0.089 nan 8.210 nan 0.000 0.408 1312 R N 0.857 121.360 120.500 0.005 0.000 2.119 1312 R HA -0.216 4.124 4.340 -0.000 0.000 0.246 1312 R C 2.208 178.512 176.300 0.008 0.000 1.146 1312 R CA 1.763 57.867 56.100 0.006 0.000 0.962 1312 R CB -0.258 30.046 30.300 0.006 0.000 0.863 1312 R HN 0.298 nan 8.270 nan 0.000 0.442 1313 I N 0.035 120.609 120.570 0.007 0.000 2.099 1313 I HA -0.287 3.883 4.170 -0.000 0.000 0.239 1313 I C 2.089 178.212 176.117 0.009 0.000 1.066 1313 I CA 1.933 63.238 61.300 0.008 0.000 1.324 1313 I CB -1.349 36.655 38.000 0.006 0.000 1.037 1313 I HN 0.296 nan 8.210 nan 0.000 0.401 1314 T N 0.585 115.144 114.554 0.008 0.000 2.665 1314 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 1314 T C 2.141 176.848 174.700 0.012 0.000 1.035 1314 T CA 2.088 64.194 62.100 0.009 0.000 1.151 1314 T CB -0.374 68.498 68.868 0.006 0.000 0.862 1314 T HN 0.434 nan 8.240 nan 0.000 0.438 1315 S N 1.104 116.811 115.700 0.011 0.000 2.377 1315 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 1315 S C 2.076 176.689 174.600 0.021 0.000 1.042 1315 S CA 1.487 59.696 58.200 0.014 0.000 1.086 1315 S CB -0.775 62.431 63.200 0.011 0.000 0.995 1315 S HN 0.472 nan 8.310 nan 0.000 0.428 1316 L N 0.715 121.950 121.223 0.019 0.000 2.021 1316 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 1316 L C 3.072 179.958 176.870 0.026 0.000 1.074 1316 L CA 2.304 57.157 54.840 0.022 0.000 0.760 1316 L CB -0.778 41.291 42.059 0.016 0.000 0.889 1316 L HN 0.493 nan 8.230 nan 0.000 0.433 1317 Q N -0.578 119.236 119.800 0.023 0.000 2.077 1317 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 1317 Q C 2.179 178.202 176.000 0.037 0.000 0.989 1317 Q CA 1.952 57.770 55.803 0.025 0.000 0.853 1317 Q CB -0.415 28.334 28.738 0.019 0.000 0.907 1317 Q HN 0.606 nan 8.270 nan 0.000 0.418 1318 G N 0.423 109.245 108.800 0.037 0.000 2.459 1318 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 1318 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 1318 G C 1.020 175.971 174.900 0.086 0.000 1.183 1318 G CA 1.076 46.206 45.100 0.049 0.000 0.776 1318 G HN 0.290 nan 8.290 nan 0.000 0.552 1319 D N 0.065 120.512 120.400 0.077 0.000 2.104 1319 D HA -0.114 4.526 4.640 -0.000 0.000 0.194 1319 D C 2.452 178.810 176.300 0.096 0.000 0.994 1319 D CA 0.914 54.976 54.000 0.103 0.000 0.830 1319 D CB -0.246 40.595 40.800 0.067 0.000 0.959 1319 D HN 0.204 nan 8.370 nan 0.000 0.452 1320 L N 0.983 122.241 121.223 0.059 0.000 2.017 1320 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 1320 L C 2.310 179.205 176.870 0.041 0.000 1.073 1320 L CA 1.761 56.622 54.840 0.035 0.000 0.745 1320 L CB -1.006 41.067 42.059 0.023 0.000 0.894 1320 L HN -0.050 nan 8.230 nan 0.000 0.432 1321 T N -0.407 114.187 114.554 0.066 0.000 2.652 1321 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 1321 T C 1.634 176.410 174.700 0.126 0.000 1.039 1321 T CA 1.932 64.080 62.100 0.079 0.000 1.153 1321 T CB -0.591 68.328 68.868 0.084 0.000 0.863 1321 T HN 0.362 nan 8.240 nan 0.000 0.428 1322 F N 2.230 122.179 119.950 -0.000 0.000 2.075 1322 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 1322 F C 2.509 178.309 175.800 -0.000 0.000 1.113 1322 F CA 1.525 59.525 58.000 -0.000 0.000 1.218 1322 F CB -1.242 37.758 39.000 -0.000 0.000 0.984 1322 F HN 0.093 nan 8.300 nan 0.000 0.472 1323 T N 0.917 115.350 114.554 -0.202 0.000 2.665 1323 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 1323 T C 2.033 176.602 174.700 -0.217 0.000 1.035 1323 T CA 2.015 63.949 62.100 -0.276 0.000 1.151 1323 T CB -0.355 68.444 68.868 -0.116 0.000 0.862 1323 T HN 0.259 nan 8.240 nan 0.000 0.438 1324 K N 0.579 120.912 120.400 -0.112 0.000 2.063 1324 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 1324 K C 2.440 178.984 176.600 -0.093 0.000 1.048 1324 K CA 1.298 57.539 56.287 -0.076 0.000 0.928 1324 K CB -0.159 32.323 32.500 -0.030 0.000 0.713 1324 K HN 0.125 nan 8.250 nan 0.000 0.442 1325 K N 0.964 121.304 120.400 -0.100 0.000 2.097 1325 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 1325 K C 1.957 178.466 176.600 -0.152 0.000 1.049 1325 K CA 1.405 57.648 56.287 -0.074 0.000 0.933 1325 K CB -0.260 32.260 32.500 0.034 0.000 0.717 1325 K HN 0.137 nan 8.250 nan 0.000 0.442 1326 C N 0.027 119.127 119.300 -0.334 0.000 2.429 1326 C HA -0.038 4.422 4.460 -0.000 0.000 0.277 1326 C C 2.398 177.286 174.990 -0.170 0.000 1.262 1326 C CA 0.376 59.207 59.018 -0.312 0.000 1.733 1326 C CB -0.914 26.527 27.740 -0.499 0.000 2.010 1326 C HN 0.528 nan 8.230 nan 0.000 0.483 1327 L N 1.468 122.602 121.223 -0.148 0.000 2.046 1327 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 1327 L C 2.416 179.247 176.870 -0.066 0.000 1.077 1327 L CA 1.866 56.651 54.840 -0.092 0.000 0.747 1327 L CB -1.133 40.880 42.059 -0.076 0.000 0.896 1327 L HN 0.399 nan 8.230 nan 0.000 0.432 1328 E N -0.583 119.580 120.200 -0.062 0.000 2.049 1328 E HA -0.299 4.051 4.350 -0.000 0.000 0.198 1328 E C 2.100 178.681 176.600 -0.032 0.000 1.007 1328 E CA 1.509 57.886 56.400 -0.037 0.000 0.809 1328 E CB -0.227 29.457 29.700 -0.027 0.000 0.749 1328 E HN 0.593 nan 8.360 nan 0.000 0.450 1329 N N -0.035 118.642 118.700 -0.038 0.000 2.011 1329 N HA -0.264 4.476 4.740 -0.000 0.000 0.199 1329 N C 1.859 177.353 175.510 -0.027 0.000 1.047 1329 N CA 1.943 54.976 53.050 -0.028 0.000 0.863 1329 N CB -0.263 38.204 38.487 -0.034 0.000 1.056 1329 N HN 0.214 nan 8.380 nan 0.000 0.427 1330 A N 1.608 124.405 122.820 -0.038 0.000 1.908 1330 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 1330 A C 2.200 179.769 177.584 -0.024 0.000 1.181 1330 A CA 1.185 53.203 52.037 -0.031 0.000 0.627 1330 A CB -0.439 18.538 19.000 -0.039 0.000 0.818 1330 A HN 0.267 nan 8.150 nan 0.000 0.445 1331 R N 0.282 120.767 120.500 -0.026 0.000 2.112 1331 R HA -0.102 4.238 4.340 -0.000 0.000 0.242 1331 R C 2.529 178.821 176.300 -0.014 0.000 1.137 1331 R CA 1.718 57.806 56.100 -0.020 0.000 0.944 1331 R CB -1.510 28.778 30.300 -0.020 0.000 0.857 1331 R HN 0.554 nan 8.270 nan 0.000 0.435 1332 S N 1.079 116.771 115.700 -0.013 0.000 2.343 1332 S HA -0.163 4.307 4.470 -0.000 0.000 0.219 1332 S C 1.870 176.465 174.600 -0.007 0.000 1.033 1332 S CA 1.299 59.494 58.200 -0.008 0.000 1.014 1332 S CB -0.159 63.038 63.200 -0.006 0.000 0.915 1332 S HN 0.400 nan 8.310 nan 0.000 0.435 1333 Q N 0.410 120.205 119.800 -0.008 0.000 2.082 1333 Q HA -0.219 4.121 4.340 -0.000 0.000 0.211 1333 Q C 2.186 178.182 176.000 -0.007 0.000 1.002 1333 Q CA 1.851 57.650 55.803 -0.007 0.000 0.868 1333 Q CB -0.619 28.114 28.738 -0.008 0.000 0.931 1333 Q HN 0.529 nan 8.270 nan 0.000 0.414 1334 I N 0.376 120.940 120.570 -0.009 0.000 2.127 1334 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 1334 I C 2.746 178.859 176.117 -0.007 0.000 1.075 1334 I CA 1.276 62.571 61.300 -0.008 0.000 1.334 1334 I CB -0.463 37.531 38.000 -0.010 0.000 1.040 1334 I HN 0.201 nan 8.210 nan 0.000 0.405 1335 S N 0.106 115.802 115.700 -0.007 0.000 2.374 1335 S HA -0.268 4.202 4.470 -0.000 0.000 0.227 1335 S C 1.832 176.430 174.600 -0.004 0.000 1.037 1335 S CA 2.015 60.212 58.200 -0.005 0.000 1.024 1335 S CB -0.200 62.997 63.200 -0.005 0.000 0.861 1335 S HN 0.424 nan 8.310 nan 0.000 0.456 1336 E N 0.715 120.913 120.200 -0.004 0.000 2.004 1336 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 1336 E C 2.340 178.939 176.600 -0.003 0.000 0.987 1336 E CA 1.101 57.499 56.400 -0.003 0.000 0.822 1336 E CB -0.082 29.617 29.700 -0.002 0.000 0.779 1336 E HN 0.354 nan 8.360 nan 0.000 0.458 1337 K N 0.900 121.298 120.400 -0.003 0.000 2.207 1337 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 1337 K C 1.642 178.241 176.600 -0.003 0.000 1.046 1337 K CA 1.470 57.756 56.287 -0.003 0.000 0.929 1337 K CB -0.324 32.174 32.500 -0.004 0.000 0.720 1337 K HN 0.166 nan 8.250 nan 0.000 0.463 1338 D N 0.268 120.666 120.400 -0.003 0.000 2.178 1338 D HA -0.045 4.595 4.640 -0.000 0.000 0.202 1338 D C 1.799 178.098 176.300 -0.003 0.000 0.974 1338 D CA 1.169 55.167 54.000 -0.003 0.000 0.841 1338 D CB 0.031 40.829 40.800 -0.004 0.000 0.953 1338 D HN 0.249 nan 8.370 nan 0.000 0.478 1339 A N 0.461 123.280 122.820 -0.002 0.000 1.874 1339 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 1339 A C 2.065 179.648 177.584 -0.001 0.000 1.189 1339 A CA 0.894 52.930 52.037 -0.002 0.000 0.615 1339 A CB -0.234 18.765 19.000 -0.002 0.000 0.830 1339 A HN 0.008 nan 8.150 nan 0.000 0.443 1340 K N -0.357 120.042 120.400 -0.001 0.000 2.152 1340 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 1340 K C 1.814 178.414 176.600 -0.001 0.000 1.048 1340 K CA 1.017 57.304 56.287 -0.001 0.000 0.933 1340 K CB -0.306 32.194 32.500 -0.001 0.000 0.721 1340 K HN 0.388 nan 8.250 nan 0.000 0.447 1341 I N 1.784 122.353 120.570 -0.002 0.000 2.142 1341 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 1341 I C 1.717 177.833 176.117 -0.002 0.000 1.078 1341 I CA 1.417 62.715 61.300 -0.002 0.000 1.343 1341 I CB -1.128 36.871 38.000 -0.002 0.000 1.046 1341 I HN 0.146 nan 8.210 nan 0.000 0.405 1342 N N 0.584 119.283 118.700 -0.002 0.000 2.381 1342 N HA -0.139 4.601 4.740 -0.000 0.000 0.182 1342 N C 1.775 177.285 175.510 -0.001 0.000 1.025 1342 N CA 0.766 53.815 53.050 -0.001 0.000 0.888 1342 N CB -0.091 38.395 38.487 -0.002 0.000 0.965 1342 N HN 0.326 nan 8.380 nan 0.000 0.438 1343 K N 0.339 120.739 120.400 -0.001 0.000 2.044 1343 K HA 0.118 4.438 4.320 -0.000 0.000 0.204 1343 K C 0.600 177.200 176.600 -0.001 0.000 1.049 1343 K CA 0.542 56.828 56.287 -0.001 0.000 0.945 1343 K CB 0.050 32.549 32.500 -0.001 0.000 0.724 1343 K HN 0.165 nan 8.250 nan 0.000 0.440 1344 L N 1.932 123.155 121.223 -0.001 0.000 2.939 1344 L HA 0.156 4.495 4.340 -0.000 0.000 0.239 1344 L C 0.657 177.526 176.870 -0.001 0.000 1.325 1344 L CA -0.139 54.700 54.840 -0.001 0.000 1.170 1344 L CB -0.041 42.018 42.059 -0.001 0.000 1.538 1344 L HN 0.060 nan 8.230 nan 0.000 0.452 1345 M N -0.182 119.418 119.600 -0.001 0.000 2.692 1345 M HA 0.353 4.833 4.480 -0.000 0.000 0.372 1345 M C -0.181 176.118 176.300 -0.001 0.000 1.192 1345 M CA 0.276 55.576 55.300 -0.001 0.000 0.928 1345 M CB 0.419 33.018 32.600 -0.001 0.000 1.366 1345 M HN 0.278 nan 8.290 nan 0.000 0.517 1346 E N 0.000 120.200 120.200 -0.001 0.000 2.725 1346 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1346 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 1346 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 1346 E HN 0.000 nan 8.360 nan 0.000 0.440