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 3dkm_1_A DATA FIRST_RESID 1264 DATA SEQUENCE GRENLYFQGL KYMVPGARVT RGLDWKWRDQ DGSPQGEGTV TGELHNGWID DATA SEQUENCE VTWDAGGSNS YRMGAEGKFD LKLAPGYDP 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 1264 G HA2 0.000 nan 3.960 nan 0.000 0.244 1264 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1264 G C 0.000 174.887 174.900 -0.022 0.000 0.946 1264 G CA 0.000 45.088 45.100 -0.019 0.000 0.502 1265 R N 0.848 121.334 120.500 -0.023 0.000 2.867 1265 R HA 0.456 4.797 4.340 0.001 0.000 0.268 1265 R C -0.287 175.986 176.300 -0.045 0.000 1.014 1265 R CA -1.054 55.033 56.100 -0.023 0.000 0.946 1265 R CB 1.967 32.273 30.300 0.009 0.000 1.208 1265 R HN 0.608 nan 8.270 nan 0.000 0.477 1266 E N 1.669 121.823 120.200 -0.077 0.000 2.459 1266 E HA -0.069 4.282 4.350 0.001 0.000 0.264 1266 E C -0.249 176.368 176.600 0.029 0.000 1.055 1266 E CA 0.075 56.397 56.400 -0.130 0.000 0.957 1266 E CB 0.151 29.702 29.700 -0.248 0.000 0.952 1266 E HN 0.512 nan 8.360 nan 0.000 0.448 1267 N N 0.870 119.612 118.700 0.071 0.000 2.327 1267 N HA -0.009 4.732 4.740 0.001 0.000 0.257 1267 N C 0.882 176.443 175.510 0.085 0.000 1.281 1267 N CA -0.412 52.698 53.050 0.100 0.000 0.942 1267 N CB 0.430 39.020 38.487 0.172 0.000 1.199 1267 N HN 0.452 nan 8.380 nan 0.000 0.532 1268 L N -1.474 119.678 121.223 -0.117 0.000 2.217 1268 L HA -0.095 4.246 4.340 0.001 0.000 0.211 1268 L C 1.558 178.166 176.870 -0.436 0.000 1.107 1268 L CA 0.953 55.460 54.840 -0.556 0.000 0.783 1268 L CB -0.530 40.697 42.059 -1.388 0.000 0.919 1268 L HN 0.539 nan 8.230 nan 0.000 0.442 1269 Y N -1.119 119.195 120.300 0.024 0.000 2.145 1269 Y HA -0.295 4.256 4.550 0.001 0.000 0.286 1269 Y C 2.431 178.436 175.900 0.175 0.000 1.145 1269 Y CA 1.688 59.945 58.100 0.262 0.000 1.148 1269 Y CB -0.585 38.025 38.460 0.250 0.000 0.981 1269 Y HN 0.024 nan 8.280 nan 0.000 0.507 1270 F N 1.111 121.174 119.950 0.188 0.000 2.134 1270 F HA -0.260 4.268 4.527 0.001 0.000 0.299 1270 F C 2.253 178.060 175.800 0.012 0.000 1.097 1270 F CA 1.543 59.589 58.000 0.077 0.000 1.264 1270 F CB -0.274 38.750 39.000 0.040 0.000 1.001 1270 F HN 0.009 nan 8.300 nan 0.000 0.479 1271 Q N 0.254 120.146 119.800 0.153 0.000 2.167 1271 Q HA -0.092 4.248 4.340 0.001 0.000 0.202 1271 Q C 2.525 178.555 176.000 0.049 0.000 0.970 1271 Q CA 1.257 57.107 55.803 0.077 0.000 0.855 1271 Q CB -1.186 27.671 28.738 0.199 0.000 0.911 1271 Q HN 0.591 nan 8.270 nan 0.000 0.438 1272 G N 1.315 110.158 108.800 0.072 0.000 2.433 1272 G HA2 -0.205 3.756 3.960 0.001 0.000 0.216 1272 G HA3 -0.205 3.756 3.960 0.001 0.000 0.216 1272 G C 1.574 176.482 174.900 0.013 0.000 1.186 1272 G CA 0.478 45.654 45.100 0.128 0.000 0.779 1272 G HN 0.246 nan 8.290 nan 0.000 0.543 1273 L N 0.214 121.387 121.223 -0.084 0.000 2.079 1273 L HA -0.065 4.275 4.340 0.001 0.000 0.210 1273 L C 2.785 179.488 176.870 -0.280 0.000 1.081 1273 L CA 1.683 56.423 54.840 -0.167 0.000 0.752 1273 L CB -0.261 41.658 42.059 -0.233 0.000 0.896 1273 L HN 0.258 nan 8.230 nan 0.000 0.433 1274 K N -0.870 119.232 120.400 -0.497 0.000 2.167 1274 K HA -0.136 4.184 4.320 0.001 0.000 0.203 1274 K C 1.721 178.052 176.600 -0.448 0.000 1.052 1274 K CA 1.188 57.097 56.287 -0.629 0.000 0.956 1274 K CB 0.103 31.996 32.500 -1.012 0.000 0.735 1274 K HN 0.171 nan 8.250 nan 0.000 0.451 1275 Y N -0.575 119.701 120.300 -0.039 0.000 2.498 1275 Y HA 0.258 4.808 4.550 0.001 0.000 0.259 1275 Y C 0.433 176.366 175.900 0.055 0.000 1.086 1275 Y CA -0.159 57.964 58.100 0.039 0.000 1.287 1275 Y CB 0.563 39.065 38.460 0.069 0.000 1.146 1275 Y HN -0.085 nan 8.280 nan 0.000 0.523 1276 M N 2.520 122.210 119.600 0.150 0.000 3.213 1276 M HA 0.288 4.769 4.480 0.001 0.000 0.275 1276 M C -0.369 175.974 176.300 0.071 0.000 1.424 1276 M CA -0.228 55.137 55.300 0.109 0.000 1.561 1276 M CB -0.852 31.808 32.600 0.098 0.000 1.109 1276 M HN -0.029 nan 8.290 nan 0.000 0.552 1277 V N 1.019 120.979 119.914 0.076 0.000 3.040 1277 V HA 0.755 4.876 4.120 0.001 0.000 0.312 1277 V C -2.865 173.252 176.094 0.038 0.000 1.115 1277 V CA -2.676 59.657 62.300 0.055 0.000 0.998 1277 V CB 1.886 33.744 31.823 0.058 0.000 1.042 1277 V HN 0.333 nan 8.190 nan 0.000 0.433 1278 P HA 0.313 nan 4.420 nan 0.000 0.262 1278 P C 0.999 178.300 177.300 0.002 0.000 1.182 1278 P CA 2.159 65.262 63.100 0.005 0.000 0.761 1278 P CB 0.638 32.342 31.700 0.007 0.000 0.795 1279 G N 1.983 110.761 108.800 -0.038 0.000 2.234 1279 G HA2 -0.196 3.765 3.960 0.001 0.000 0.235 1279 G HA3 -0.196 3.765 3.960 0.001 0.000 0.235 1279 G C 0.445 175.246 174.900 -0.165 0.000 0.997 1279 G CA -0.053 45.014 45.100 -0.056 0.000 0.623 1279 G HN 0.841 nan 8.290 nan 0.000 0.514 1280 A N 1.123 123.840 122.820 -0.171 0.000 2.511 1280 A HA 0.589 4.909 4.320 0.001 0.000 0.242 1280 A C 0.753 177.962 177.584 -0.626 0.000 1.069 1280 A CA 0.298 52.072 52.037 -0.438 0.000 0.763 1280 A CB 0.236 19.176 19.000 -0.101 0.000 1.001 1280 A HN 0.370 nan 8.150 nan 0.000 0.498 1281 R N 0.971 120.766 120.500 -1.176 0.000 2.297 1281 R HA 0.509 4.850 4.340 0.001 0.000 0.308 1281 R C -0.285 175.803 176.300 -0.353 0.000 1.029 1281 R CA -0.234 55.493 56.100 -0.623 0.000 0.929 1281 R CB 1.031 31.009 30.300 -0.537 0.000 1.046 1281 R HN 0.786 nan 8.270 nan 0.000 0.461 1282 V N -1.494 118.300 119.914 -0.201 0.000 3.078 1282 V HA 0.776 4.896 4.120 0.001 0.000 0.311 1282 V C 0.040 176.149 176.094 0.026 0.000 1.138 1282 V CA -0.878 61.369 62.300 -0.087 0.000 1.007 1282 V CB 2.071 33.829 31.823 -0.109 0.000 1.045 1282 V HN 0.890 nan 8.190 nan 0.000 0.432 1283 T N -0.370 114.221 114.554 0.061 0.000 2.883 1283 T HA 0.680 5.031 4.350 0.001 0.000 0.284 1283 T C 0.082 174.803 174.700 0.035 0.000 1.041 1283 T CA -0.769 61.384 62.100 0.087 0.000 1.007 1283 T CB 1.628 70.479 68.868 -0.028 0.000 1.220 1283 T HN 1.324 nan 8.240 nan 0.000 0.552 1284 R N -0.209 120.144 120.500 -0.245 0.000 2.784 1284 R HA 0.580 4.921 4.340 0.001 0.000 0.266 1284 R C 0.407 176.643 176.300 -0.108 0.000 1.044 1284 R CA -0.286 55.582 56.100 -0.387 0.000 1.151 1284 R CB -0.324 29.203 30.300 -1.287 0.000 1.037 1284 R HN 0.904 nan 8.270 nan 0.000 0.478 1285 G N 0.372 109.217 108.800 0.076 0.000 3.135 1285 G HA2 0.305 4.266 3.960 0.001 0.000 0.278 1285 G HA3 0.305 4.266 3.960 0.001 0.000 0.278 1285 G C -0.031 174.958 174.900 0.147 0.000 1.302 1285 G CA -0.710 44.451 45.100 0.102 0.000 0.880 1285 G HN 0.539 nan 8.290 nan 0.000 0.574 1286 L N -0.224 121.077 121.223 0.130 0.000 2.012 1286 L HA 0.016 4.356 4.340 0.001 0.000 0.210 1286 L C 1.543 178.493 176.870 0.133 0.000 1.073 1286 L CA 2.372 57.277 54.840 0.109 0.000 0.748 1286 L CB -0.260 41.852 42.059 0.089 0.000 0.891 1286 L HN 0.430 nan 8.230 nan 0.000 0.431 1287 D N -1.422 119.078 120.400 0.167 0.000 2.328 1287 D HA -0.097 4.544 4.640 0.001 0.000 0.221 1287 D C 0.294 176.659 176.300 0.108 0.000 1.072 1287 D CA -0.119 53.945 54.000 0.107 0.000 0.850 1287 D CB -0.285 40.554 40.800 0.065 0.000 0.922 1287 D HN 0.424 nan 8.370 nan 0.000 0.516 1288 W N 3.206 124.509 121.300 0.005 0.000 2.435 1288 W HA -0.125 4.536 4.660 0.002 0.000 0.337 1288 W C 0.552 176.936 176.519 -0.225 0.000 1.300 1288 W CA 0.665 58.002 57.345 -0.013 0.000 1.298 1288 W CB 0.411 29.903 29.460 0.053 0.000 1.217 1288 W HN -0.018 nan 8.180 nan 0.000 0.565 1289 K N 4.865 124.707 120.400 -0.929 0.000 2.860 1289 K HA 0.144 4.465 4.320 0.001 0.000 0.204 1289 K C -0.386 175.586 176.600 -1.047 0.000 1.127 1289 K CA -0.489 55.288 56.287 -0.850 0.000 1.050 1289 K CB -0.658 31.348 32.500 -0.824 0.000 0.745 1289 K HN 0.352 nan 8.250 nan 0.000 0.459 1290 W N 2.530 123.283 121.300 -0.912 0.000 2.764 1290 W HA 0.391 5.050 4.660 -0.001 0.000 0.427 1290 W C 0.121 176.529 176.519 -0.184 0.000 0.896 1290 W CA -0.896 56.058 57.345 -0.652 0.000 2.307 1290 W CB 0.326 29.203 29.460 -0.972 0.000 1.192 1290 W HN 0.107 nan 8.180 nan 0.000 0.731 1291 R N 0.944 121.552 120.500 0.179 0.000 3.815 1291 R HA -0.271 4.070 4.340 0.001 0.000 0.470 1291 R C 0.546 177.096 176.300 0.416 0.000 0.241 1291 R CA 1.887 58.146 56.100 0.266 0.000 1.481 1291 R CB -1.412 28.982 30.300 0.156 0.000 0.988 1291 R HN 0.255 nan 8.270 nan 0.000 0.570 1292 D N 0.986 121.530 120.400 0.239 0.000 2.561 1292 D HA 0.045 4.686 4.640 0.001 0.000 0.232 1292 D C 0.797 177.162 176.300 0.109 0.000 1.198 1292 D CA 0.148 54.235 54.000 0.145 0.000 0.826 1292 D CB 0.065 40.898 40.800 0.056 0.000 0.992 1292 D HN 0.408 nan 8.370 nan 0.000 0.490 1293 Q N 0.440 120.405 119.800 0.274 0.000 2.364 1293 Q HA -0.103 4.238 4.340 0.001 0.000 0.207 1293 Q C 0.777 176.562 176.000 -0.358 0.000 0.970 1293 Q CA 1.213 57.100 55.803 0.139 0.000 0.888 1293 Q CB 0.152 29.104 28.738 0.356 0.000 0.951 1293 Q HN 0.441 nan 8.270 nan 0.000 0.469 1294 D N -1.207 118.836 120.400 -0.594 0.000 2.371 1294 D HA -0.054 4.586 4.640 0.001 0.000 0.221 1294 D C 1.316 177.173 176.300 -0.738 0.000 0.986 1294 D CA 1.038 54.131 54.000 -1.512 0.000 0.899 1294 D CB -0.172 39.727 40.800 -1.502 0.000 0.902 1294 D HN 0.289 nan 8.370 nan 0.000 0.530 1295 G N -0.047 108.534 108.800 -0.366 0.000 2.284 1295 G HA2 -0.263 3.698 3.960 0.001 0.000 0.247 1295 G HA3 -0.263 3.698 3.960 0.001 0.000 0.247 1295 G C 0.355 175.198 174.900 -0.095 0.000 1.012 1295 G CA 0.636 45.645 45.100 -0.153 0.000 0.618 1295 G HN 1.146 nan 8.290 nan 0.000 0.521 1296 S N -0.653 114.968 115.700 -0.131 0.000 2.570 1296 S HA 0.728 5.198 4.470 0.001 0.000 0.270 1296 S C -3.450 171.075 174.600 -0.124 0.000 1.149 1296 S CA -0.937 57.210 58.200 -0.088 0.000 0.837 1296 S CB 2.561 65.732 63.200 -0.050 0.000 1.124 1296 S HN 0.167 nan 8.310 nan 0.000 0.465 1297 P HA 0.244 nan 4.420 nan 0.000 0.267 1297 P C -0.299 176.931 177.300 -0.117 0.000 1.205 1297 P CA 0.598 63.632 63.100 -0.110 0.000 0.765 1297 P CB 0.147 31.802 31.700 -0.074 0.000 0.828 1298 Q N -0.516 119.190 119.800 -0.157 0.000 2.481 1298 Q HA -0.157 4.183 4.340 0.001 0.000 0.258 1298 Q C 0.699 176.627 176.000 -0.120 0.000 0.961 1298 Q CA 1.392 57.111 55.803 -0.141 0.000 1.121 1298 Q CB -2.384 26.301 28.738 -0.089 0.000 1.503 1298 Q HN 0.786 nan 8.270 nan 0.000 0.544 1299 G N 0.513 109.218 108.800 -0.159 0.000 2.554 1299 G HA2 0.235 4.196 3.960 0.001 0.000 0.238 1299 G HA3 0.235 4.196 3.960 0.001 0.000 0.238 1299 G C 0.063 174.982 174.900 0.032 0.000 1.259 1299 G CA -0.117 44.932 45.100 -0.084 0.000 0.843 1299 G HN 0.211 nan 8.290 nan 0.000 0.582 1300 E N -0.570 119.721 120.200 0.152 0.000 2.249 1300 E HA 0.681 5.031 4.350 0.001 0.000 0.263 1300 E C 0.260 177.068 176.600 0.347 0.000 0.950 1300 E CA -0.707 55.827 56.400 0.224 0.000 0.827 1300 E CB 2.157 31.905 29.700 0.080 0.000 1.220 1300 E HN 0.670 nan 8.360 nan 0.000 0.411 1301 G N -0.144 108.723 108.800 0.113 0.000 2.687 1301 G HA2 0.524 4.485 3.960 0.001 0.000 0.291 1301 G HA3 0.524 4.485 3.960 0.001 0.000 0.291 1301 G C -1.283 173.450 174.900 -0.279 0.000 1.420 1301 G CA -0.473 44.519 45.100 -0.181 0.000 0.796 1301 G HN 0.323 nan 8.290 nan 0.000 0.485 1302 T N 0.185 114.556 114.554 -0.306 0.000 2.841 1302 T HA 0.521 4.872 4.350 0.001 0.000 0.283 1302 T C -0.044 174.512 174.700 -0.239 0.000 1.000 1302 T CA -0.348 61.605 62.100 -0.245 0.000 0.977 1302 T CB 1.893 70.665 68.868 -0.160 0.000 0.979 1302 T HN 0.420 nan 8.240 nan 0.000 0.446 1303 V N 3.405 123.203 119.914 -0.193 0.000 2.715 1303 V HA 0.247 4.368 4.120 0.001 0.000 0.299 1303 V C 1.602 177.649 176.094 -0.077 0.000 1.054 1303 V CA 0.396 62.626 62.300 -0.116 0.000 1.077 1303 V CB 1.209 32.992 31.823 -0.066 0.000 0.972 1303 V HN 1.190 nan 8.190 nan 0.000 0.484 1304 T N 0.141 114.667 114.554 -0.048 0.000 3.040 1304 T HA 0.503 4.854 4.350 0.001 0.000 0.266 1304 T C 0.445 175.139 174.700 -0.011 0.000 1.005 1304 T CA 0.360 62.439 62.100 -0.035 0.000 0.906 1304 T CB 0.406 69.248 68.868 -0.043 0.000 1.082 1304 T HN 0.977 nan 8.240 nan 0.000 0.531 1305 G N 0.156 108.964 108.800 0.013 0.000 2.706 1305 G HA2 0.577 4.538 3.960 0.001 0.000 0.307 1305 G HA3 0.577 4.538 3.960 0.001 0.000 0.307 1305 G C -1.813 173.121 174.900 0.057 0.000 1.307 1305 G CA -0.765 44.352 45.100 0.029 0.000 0.790 1305 G HN 0.121 nan 8.290 nan 0.000 0.503 1306 E N -0.295 119.950 120.200 0.076 0.000 2.232 1306 E HA 0.439 4.790 4.350 0.001 0.000 0.265 1306 E C -0.084 176.616 176.600 0.166 0.000 1.001 1306 E CA -0.741 55.714 56.400 0.091 0.000 0.870 1306 E CB 2.053 31.791 29.700 0.065 0.000 1.175 1306 E HN 0.329 nan 8.360 nan 0.000 0.407 1307 L N 1.753 123.049 121.223 0.122 0.000 2.514 1307 L HA -0.014 4.327 4.340 0.001 0.000 0.280 1307 L C 0.206 177.184 176.870 0.179 0.000 1.223 1307 L CA 0.587 55.492 54.840 0.109 0.000 0.864 1307 L CB -0.258 41.837 42.059 0.061 0.000 1.118 1307 L HN 0.540 nan 8.230 nan 0.000 0.494 1308 H N 1.032 120.165 119.070 0.105 0.000 3.108 1308 H HA 0.372 4.928 4.556 0.001 0.000 0.329 1308 H C -0.116 175.311 175.328 0.166 0.000 0.978 1308 H CA -1.130 54.977 56.048 0.097 0.000 1.413 1308 H CB 0.659 30.454 29.762 0.055 0.000 1.670 1308 H HN 0.519 nan 8.280 nan 0.000 0.512 1309 N N 2.637 121.431 118.700 0.158 0.000 2.708 1309 N HA -0.202 4.539 4.740 0.001 0.000 0.249 1309 N C 1.271 176.862 175.510 0.136 0.000 1.097 1309 N CA 1.840 54.987 53.050 0.163 0.000 0.710 1309 N CB -1.129 37.493 38.487 0.226 0.000 1.032 1309 N HN 1.406 nan 8.380 nan 0.000 0.551 1310 G N -3.116 105.702 108.800 0.030 0.000 2.159 1310 G HA2 -0.311 3.649 3.960 0.001 0.000 0.256 1310 G HA3 -0.311 3.649 3.960 0.001 0.000 0.256 1310 G C -0.099 174.639 174.900 -0.269 0.000 0.977 1310 G CA 0.455 45.497 45.100 -0.097 0.000 0.652 1310 G HN 0.367 nan 8.290 nan 0.000 0.531 1311 W N -0.884 120.216 121.300 -0.333 0.000 2.578 1311 W HA 0.813 5.473 4.660 0.001 0.000 0.346 1311 W C -0.032 176.203 176.519 -0.473 0.000 1.075 1311 W CA -1.169 55.920 57.345 -0.425 0.000 1.233 1311 W CB 1.218 30.320 29.460 -0.598 0.000 1.358 1311 W HN 0.133 nan 8.180 nan 0.000 0.574 1312 I N 2.199 122.797 120.570 0.047 0.000 2.582 1312 I HA 0.308 4.479 4.170 0.001 0.000 0.292 1312 I C -1.029 175.201 176.117 0.187 0.000 1.066 1312 I CA -0.712 60.656 61.300 0.114 0.000 1.053 1312 I CB 1.308 39.373 38.000 0.107 0.000 1.241 1312 I HN 0.245 nan 8.210 nan 0.000 0.421 1313 D N 6.094 126.608 120.400 0.191 0.000 2.256 1313 D HA 0.523 5.164 4.640 0.001 0.000 0.250 1313 D C -0.781 175.542 176.300 0.038 0.000 1.093 1313 D CA 0.088 54.155 54.000 0.112 0.000 0.882 1313 D CB 1.908 42.754 40.800 0.076 0.000 1.185 1313 D HN 0.188 nan 8.370 nan 0.000 0.437 1314 V N 1.631 121.546 119.914 0.002 0.000 2.709 1314 V HA 0.372 4.492 4.120 0.001 0.000 0.308 1314 V C -0.015 175.908 176.094 -0.285 0.000 1.062 1314 V CA -0.675 61.491 62.300 -0.223 0.000 0.901 1314 V CB 2.414 33.961 31.823 -0.460 0.000 1.003 1314 V HN 0.490 nan 8.190 nan 0.000 0.425 1315 T N 3.750 118.124 114.554 -0.301 0.000 2.756 1315 T HA 0.402 4.753 4.350 0.001 0.000 0.290 1315 T C -0.570 173.982 174.700 -0.246 0.000 0.985 1315 T CA -0.148 61.838 62.100 -0.190 0.000 0.955 1315 T CB 0.413 69.238 68.868 -0.071 0.000 0.930 1315 T HN 0.526 nan 8.240 nan 0.000 0.451 1316 W N 1.838 123.182 121.300 0.074 0.000 2.184 1316 W HA 0.232 4.893 4.660 0.001 0.000 0.338 1316 W C 1.149 177.683 176.519 0.025 0.000 1.257 1316 W CA -0.675 56.698 57.345 0.047 0.000 1.243 1316 W CB 0.459 29.961 29.460 0.071 0.000 1.122 1316 W HN 0.640 nan 8.180 nan 0.000 0.585 1317 D N 1.392 121.959 120.400 0.279 0.000 2.182 1317 D HA -0.163 4.478 4.640 0.001 0.000 0.201 1317 D C 2.105 178.490 176.300 0.143 0.000 0.986 1317 D CA 1.555 55.646 54.000 0.152 0.000 0.847 1317 D CB -0.424 40.445 40.800 0.115 0.000 0.942 1317 D HN 0.415 nan 8.370 nan 0.000 0.467 1318 A N -0.544 122.385 122.820 0.181 0.000 2.121 1318 A HA 0.286 4.607 4.320 0.001 0.000 0.218 1318 A C 1.917 179.577 177.584 0.126 0.000 1.154 1318 A CA 1.716 53.825 52.037 0.120 0.000 0.679 1318 A CB -0.093 18.956 19.000 0.081 0.000 0.795 1318 A HN 0.322 nan 8.150 nan 0.000 0.458 1319 G N -2.770 106.137 108.800 0.179 0.000 2.255 1319 G HA2 0.046 4.006 3.960 0.001 0.000 0.196 1319 G HA3 0.046 4.006 3.960 0.001 0.000 0.196 1319 G C 0.654 175.656 174.900 0.170 0.000 0.998 1319 G CA 0.051 45.236 45.100 0.142 0.000 0.656 1319 G HN 1.316 nan 8.290 nan 0.000 0.490 1320 G N 0.209 109.165 108.800 0.260 0.000 2.467 1320 G HA2 0.530 4.490 3.960 0.001 0.000 0.257 1320 G HA3 0.530 4.490 3.960 0.001 0.000 0.257 1320 G C -0.125 174.970 174.900 0.326 0.000 1.227 1320 G CA 0.734 46.002 45.100 0.281 0.000 0.835 1320 G HN 0.751 nan 8.290 nan 0.000 0.556 1321 S N 1.135 116.954 115.700 0.199 0.000 2.473 1321 S HA 0.637 5.108 4.470 0.001 0.000 0.307 1321 S C -0.145 174.520 174.600 0.108 0.000 1.094 1321 S CA -0.750 57.523 58.200 0.123 0.000 1.070 1321 S CB 1.735 64.959 63.200 0.040 0.000 1.019 1321 S HN 0.701 nan 8.310 nan 0.000 0.480 1322 N N 0.211 118.968 118.700 0.096 0.000 3.364 1322 N HA 0.479 5.220 4.740 0.001 0.000 0.294 1322 N C -1.729 173.612 175.510 -0.283 0.000 1.562 1322 N CA -0.475 52.510 53.050 -0.108 0.000 0.862 1322 N CB 1.796 40.221 38.487 -0.103 0.000 1.691 1322 N HN 0.487 nan 8.380 nan 0.000 0.572 1323 S N -0.102 115.213 115.700 -0.641 0.000 2.536 1323 S HA 0.735 5.206 4.470 0.001 0.000 0.298 1323 S C -1.492 172.615 174.600 -0.820 0.000 1.083 1323 S CA -0.392 57.536 58.200 -0.453 0.000 0.995 1323 S CB 1.173 64.246 63.200 -0.213 0.000 1.058 1323 S HN 0.402 nan 8.310 nan 0.000 0.488 1324 Y N 0.366 120.820 120.300 0.255 0.000 2.545 1324 Y HA 0.497 5.047 4.550 0.001 0.000 0.348 1324 Y C 0.285 176.153 175.900 -0.053 0.000 1.002 1324 Y CA -1.192 56.993 58.100 0.141 0.000 1.039 1324 Y CB 1.258 39.826 38.460 0.180 0.000 1.271 1324 Y HN 0.442 nan 8.280 nan 0.000 0.467 1325 R N 2.369 122.716 120.500 -0.255 0.000 2.340 1325 R HA 0.470 4.810 4.340 0.001 0.000 0.300 1325 R C -0.725 175.365 176.300 -0.350 0.000 1.069 1325 R CA -0.123 55.562 56.100 -0.691 0.000 0.984 1325 R CB 0.422 30.237 30.300 -0.807 0.000 1.003 1325 R HN 0.508 nan 8.270 nan 0.000 0.459 1326 M N 2.673 122.042 119.600 -0.385 0.000 3.053 1326 M HA 0.222 4.702 4.480 0.001 0.000 0.293 1326 M C 0.334 176.384 176.300 -0.417 0.000 1.470 1326 M CA -0.067 55.084 55.300 -0.249 0.000 0.582 1326 M CB 1.023 33.666 32.600 0.072 0.000 1.435 1326 M HN 1.020 nan 8.290 nan 0.000 0.451 1327 G N 0.524 108.706 108.800 -1.030 0.000 2.905 1327 G HA2 -0.064 3.897 3.960 0.001 0.000 0.196 1327 G HA3 -0.064 3.897 3.960 0.001 0.000 0.196 1327 G C 0.270 174.927 174.900 -0.406 0.000 1.044 1327 G CA -0.157 44.556 45.100 -0.646 0.000 0.778 1327 G HN 0.756 nan 8.290 nan 0.000 0.474 1328 A N 0.968 123.487 122.820 -0.500 0.000 2.531 1328 A HA 0.503 4.823 4.320 0.001 0.000 0.236 1328 A C 1.224 178.575 177.584 -0.388 0.000 1.062 1328 A CA 1.749 53.514 52.037 -0.453 0.000 0.760 1328 A CB -0.405 18.014 19.000 -0.968 0.000 0.995 1328 A HN 1.336 nan 8.150 nan 0.000 0.501 1329 E N 0.427 120.529 120.200 -0.162 0.000 3.253 1329 E HA -0.303 4.048 4.350 0.001 0.000 0.284 1329 E C 0.947 177.495 176.600 -0.086 0.000 0.958 1329 E CA 1.143 57.489 56.400 -0.090 0.000 0.917 1329 E CB -2.121 27.531 29.700 -0.081 0.000 1.466 1329 E HN 2.315 nan 8.360 nan 0.000 0.455 1330 G N 0.067 108.812 108.800 -0.091 0.000 2.160 1330 G HA2 -0.344 3.617 3.960 0.001 0.000 0.251 1330 G HA3 -0.344 3.617 3.960 0.001 0.000 0.251 1330 G C -0.008 174.750 174.900 -0.236 0.000 1.008 1330 G CA 0.882 45.977 45.100 -0.009 0.000 0.724 1330 G HN 0.092 nan 8.290 nan 0.000 0.514 1331 K N -0.780 119.293 120.400 -0.544 0.000 2.267 1331 K HA 0.747 5.068 4.320 0.001 0.000 0.246 1331 K C -0.879 175.164 176.600 -0.928 0.000 0.954 1331 K CA -0.845 55.158 56.287 -0.474 0.000 0.824 1331 K CB 1.519 33.865 32.500 -0.255 0.000 1.167 1331 K HN 0.069 nan 8.250 nan 0.000 0.431 1332 F N 1.296 121.200 119.950 -0.078 0.000 2.610 1332 F HA 0.219 4.747 4.527 0.002 0.000 0.355 1332 F C 0.723 176.566 175.800 0.071 0.000 1.140 1332 F CA -0.644 57.331 58.000 -0.042 0.000 1.037 1332 F CB 1.479 40.433 39.000 -0.077 0.000 1.287 1332 F HN 0.410 nan 8.300 nan 0.000 0.457 1333 D N 2.606 123.147 120.400 0.235 0.000 2.350 1333 D HA 0.187 4.828 4.640 0.001 0.000 0.213 1333 D C 0.378 176.947 176.300 0.448 0.000 1.031 1333 D CA 0.898 55.138 54.000 0.399 0.000 0.861 1333 D CB 0.569 41.702 40.800 0.554 0.000 0.926 1333 D HN 0.296 nan 8.370 nan 0.000 0.520 1334 L N -0.246 121.164 121.223 0.311 0.000 2.301 1334 L HA 0.496 4.837 4.340 0.001 0.000 0.264 1334 L C -0.062 176.898 176.870 0.150 0.000 1.016 1334 L CA -0.925 54.051 54.840 0.225 0.000 0.821 1334 L CB 2.500 44.670 42.059 0.185 0.000 1.346 1334 L HN -0.384 nan 8.230 nan 0.000 0.429 1335 K N 1.016 121.469 120.400 0.088 0.000 2.426 1335 K HA 0.553 4.873 4.320 0.001 0.000 0.251 1335 K C -1.201 175.416 176.600 0.029 0.000 0.941 1335 K CA -0.731 55.584 56.287 0.047 0.000 0.808 1335 K CB 1.988 34.500 32.500 0.020 0.000 1.265 1335 K HN 0.482 nan 8.250 nan 0.000 0.432 1336 L N 2.918 124.150 121.223 0.016 0.000 2.485 1336 L HA 0.133 4.474 4.340 0.001 0.000 0.275 1336 L C 0.661 177.556 176.870 0.041 0.000 1.207 1336 L CA -0.240 54.625 54.840 0.041 0.000 0.855 1336 L CB 0.718 42.801 42.059 0.040 0.000 1.114 1336 L HN 0.780 nan 8.230 nan 0.000 0.485 1337 A N 5.609 128.459 122.820 0.050 0.000 2.366 1337 A HA 0.459 4.779 4.320 0.001 0.000 0.249 1337 A C -2.172 175.449 177.584 0.062 0.000 1.084 1337 A CA -1.158 50.901 52.037 0.038 0.000 0.794 1337 A CB -0.394 18.614 19.000 0.013 0.000 1.034 1337 A HN 0.496 nan 8.150 nan 0.000 0.491 1338 P HA 0.279 nan 4.420 nan 0.000 0.268 1338 P C 0.842 178.168 177.300 0.044 0.000 1.204 1338 P CA 1.432 64.546 63.100 0.024 0.000 0.768 1338 P CB 0.748 32.452 31.700 0.007 0.000 0.842 1339 G N 1.595 110.415 108.800 0.034 0.000 2.176 1339 G HA2 -0.289 3.672 3.960 0.001 0.000 0.253 1339 G HA3 -0.289 3.672 3.960 0.001 0.000 0.253 1339 G C -0.325 174.623 174.900 0.080 0.000 0.979 1339 G CA -0.025 45.099 45.100 0.039 0.000 0.641 1339 G HN 0.607 nan 8.290 nan 0.000 0.530 1340 Y N 1.447 121.725 120.300 -0.037 0.000 2.385 1340 Y HA 0.483 5.034 4.550 0.001 0.000 0.341 1340 Y C -0.021 175.841 175.900 -0.063 0.000 0.965 1340 Y CA -0.166 57.908 58.100 -0.042 0.000 1.180 1340 Y CB 0.912 39.346 38.460 -0.043 0.000 1.139 1340 Y HN 0.430 nan 8.280 nan 0.000 0.502 1341 D N 7.482 127.572 120.400 -0.517 0.000 2.346 1341 D HA 0.436 5.076 4.640 0.001 0.000 0.255 1341 D C -2.441 173.577 176.300 -0.469 0.000 1.276 1341 D CA -1.183 52.556 54.000 -0.436 0.000 0.941 1341 D CB 0.692 41.370 40.800 -0.204 0.000 1.199 1341 D HN 0.510 nan 8.370 nan 0.000 0.537 1342 P HA 0.000 nan 4.420 nan 0.000 0.216 1342 P CA 0.000 62.920 63.100 -0.299 0.000 0.800 1342 P CB 0.000 31.569 31.700 -0.219 0.000 0.726