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 3hqc_1_A DATA FIRST_RESID 1264 DATA SEQUENCE STAADLLRQG AACSVLYLTS VETESLTGPQ AVARASSAAL SCSXXXTPAV DATA SEQUENCE VHFKVSAQGI TLTDNQRKLF FRRHYPVNSI TFSSTDPQDR RWTNPDGTTS DATA SEQUENCE KIFGFVAKKP GSPWENVCHL FAELDPDQPA GAIVTFITKV XLG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1264 S C 0.000 174.590 174.600 -0.017 0.000 1.055 1264 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 1264 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 1265 T N -0.219 114.325 114.554 -0.017 0.000 2.828 1265 T HA 0.698 5.049 4.350 0.002 0.000 0.290 1265 T C 1.678 176.367 174.700 -0.019 0.000 1.019 1265 T CA -0.077 62.013 62.100 -0.016 0.000 1.031 1265 T CB 1.101 69.959 68.868 -0.015 0.000 1.001 1265 T HN 0.488 nan 8.240 nan 0.000 0.531 1266 A N 1.907 124.716 122.820 -0.018 0.000 1.873 1266 A HA 0.058 4.379 4.320 0.002 0.000 0.218 1266 A C 2.696 180.266 177.584 -0.024 0.000 1.193 1266 A CA 2.302 54.327 52.037 -0.020 0.000 0.629 1266 A CB -1.638 17.352 19.000 -0.017 0.000 0.826 1266 A HN 1.351 nan 8.150 nan 0.000 0.447 1267 A N 0.360 123.167 122.820 -0.021 0.000 1.930 1267 A HA -0.176 4.145 4.320 0.002 0.000 0.217 1267 A C 1.901 179.469 177.584 -0.027 0.000 1.175 1267 A CA 1.912 53.935 52.037 -0.023 0.000 0.627 1267 A CB -0.596 18.393 19.000 -0.018 0.000 0.815 1267 A HN 0.770 nan 8.150 nan 0.000 0.443 1268 D N 0.255 120.640 120.400 -0.025 0.000 2.097 1268 D HA -0.154 4.487 4.640 0.002 0.000 0.197 1268 D C 1.958 178.238 176.300 -0.033 0.000 0.984 1268 D CA 1.171 55.155 54.000 -0.027 0.000 0.826 1268 D CB -0.551 40.234 40.800 -0.024 0.000 0.973 1268 D HN 0.432 nan 8.370 nan 0.000 0.460 1269 L N 0.198 121.402 121.223 -0.032 0.000 2.012 1269 L HA -0.175 4.166 4.340 0.002 0.000 0.210 1269 L C 2.963 179.803 176.870 -0.051 0.000 1.073 1269 L CA 0.996 55.813 54.840 -0.038 0.000 0.748 1269 L CB -0.437 41.601 42.059 -0.034 0.000 0.891 1269 L HN 0.102 nan 8.230 nan 0.000 0.431 1270 L N -0.828 120.365 121.223 -0.050 0.000 2.083 1270 L HA -0.214 4.127 4.340 0.002 0.000 0.209 1270 L C 2.747 179.575 176.870 -0.071 0.000 1.083 1270 L CA 1.138 55.939 54.840 -0.065 0.000 0.752 1270 L CB -0.464 41.563 42.059 -0.053 0.000 0.899 1270 L HN 0.238 nan 8.230 nan 0.000 0.433 1271 R N -0.512 119.956 120.500 -0.054 0.000 2.152 1271 R HA -0.135 4.206 4.340 0.002 0.000 0.232 1271 R C 2.155 178.420 176.300 -0.058 0.000 1.117 1271 R CA 0.748 56.817 56.100 -0.052 0.000 0.981 1271 R CB -0.147 30.130 30.300 -0.038 0.000 0.870 1271 R HN 0.404 nan 8.270 nan 0.000 0.451 1272 Q N 0.116 119.881 119.800 -0.058 0.000 2.364 1272 Q HA 0.013 4.354 4.340 0.002 0.000 0.207 1272 Q C 1.126 177.080 176.000 -0.076 0.000 0.970 1272 Q CA 0.965 56.734 55.803 -0.056 0.000 0.888 1272 Q CB -0.016 28.695 28.738 -0.045 0.000 0.951 1272 Q HN 0.463 nan 8.270 nan 0.000 0.469 1273 G N 0.702 109.437 108.800 -0.109 0.000 2.601 1273 G HA2 -0.191 3.770 3.960 0.002 0.000 0.252 1273 G HA3 -0.191 3.770 3.960 0.002 0.000 0.252 1273 G C -0.500 174.292 174.900 -0.181 0.000 1.294 1273 G CA -0.112 44.886 45.100 -0.170 0.000 0.912 1273 G HN 0.631 nan 8.290 nan 0.000 0.574 1274 A N -0.776 121.905 122.820 -0.231 0.000 2.355 1274 A HA 1.043 5.364 4.320 0.002 0.000 0.317 1274 A C 0.233 177.750 177.584 -0.112 0.000 1.094 1274 A CA 0.781 52.698 52.037 -0.201 0.000 0.764 1274 A CB 1.544 20.331 19.000 -0.354 0.000 1.230 1274 A HN 2.566 nan 8.150 nan 0.000 0.448 1275 A N 0.726 123.499 122.820 -0.079 0.000 2.386 1275 A HA 0.845 5.166 4.320 0.002 0.000 0.311 1275 A C -0.165 177.359 177.584 -0.100 0.000 1.068 1275 A CA -0.001 51.953 52.037 -0.138 0.000 0.743 1275 A CB 0.657 19.545 19.000 -0.188 0.000 1.258 1275 A HN 2.474 nan 8.150 nan 0.000 0.429 1276 C N -0.796 118.425 119.300 -0.131 0.000 3.314 1276 C HA 0.865 5.326 4.460 0.002 0.000 0.344 1276 C C -0.160 174.837 174.990 0.012 0.000 1.461 1276 C CA -0.629 58.376 59.018 -0.023 0.000 1.249 1276 C CB 0.976 28.717 27.740 0.002 0.000 1.632 1276 C HN 0.843 nan 8.230 nan 0.000 0.452 1277 S N 0.420 116.173 115.700 0.089 0.000 2.554 1277 S HA 0.772 5.243 4.470 0.002 0.000 0.278 1277 S C 0.005 174.667 174.600 0.104 0.000 1.242 1277 S CA -0.115 58.165 58.200 0.134 0.000 1.051 1277 S CB 1.157 64.445 63.200 0.147 0.000 0.986 1277 S HN 1.771 nan 8.310 nan 0.000 0.502 1278 V N 1.070 121.067 119.914 0.139 0.000 3.159 1278 V HA 0.635 4.756 4.120 0.002 0.000 0.308 1278 V C -1.104 175.101 176.094 0.185 0.000 1.190 1278 V CA -1.214 61.170 62.300 0.140 0.000 1.037 1278 V CB 1.358 33.240 31.823 0.098 0.000 1.060 1278 V HN 0.716 nan 8.190 nan 0.000 0.437 1279 L N 2.210 123.522 121.223 0.149 0.000 2.305 1279 L HA 0.437 4.778 4.340 0.002 0.000 0.281 1279 L C -0.768 176.190 176.870 0.147 0.000 1.085 1279 L CA -0.363 54.533 54.840 0.092 0.000 0.813 1279 L CB 1.138 43.160 42.059 -0.061 0.000 1.157 1279 L HN 0.809 nan 8.230 nan 0.000 0.436 1280 Y N 4.248 124.543 120.300 -0.009 0.000 2.454 1280 Y HA 0.194 4.745 4.550 0.002 0.000 0.345 1280 Y C 0.821 176.490 175.900 -0.385 0.000 0.970 1280 Y CA -0.812 57.194 58.100 -0.155 0.000 1.204 1280 Y CB 0.882 39.318 38.460 -0.040 0.000 1.122 1280 Y HN 0.649 nan 8.280 nan 0.000 0.514 1281 L N 3.547 124.598 121.223 -0.287 0.000 2.084 1281 L HA 0.083 4.425 4.340 0.002 0.000 0.202 1281 L C 0.860 177.472 176.870 -0.430 0.000 1.074 1281 L CA 0.962 55.501 54.840 -0.502 0.000 0.757 1281 L CB 0.001 41.674 42.059 -0.642 0.000 0.918 1281 L HN 0.531 nan 8.230 nan 0.000 0.444 1282 T N -2.537 111.768 114.554 -0.415 0.000 2.700 1282 T HA 0.290 4.641 4.350 0.002 0.000 0.307 1282 T C -1.745 172.746 174.700 -0.348 0.000 1.580 1282 T CA -0.447 61.418 62.100 -0.393 0.000 0.992 1282 T CB 1.755 70.461 68.868 -0.270 0.000 1.577 1282 T HN -0.054 nan 8.240 nan 0.000 0.496 1283 S N 0.817 116.330 115.700 -0.311 0.000 2.538 1283 S HA 0.806 5.278 4.470 0.002 0.000 0.288 1283 S C -1.577 172.867 174.600 -0.261 0.000 1.108 1283 S CA -0.415 57.603 58.200 -0.304 0.000 0.971 1283 S CB 1.140 64.211 63.200 -0.215 0.000 1.041 1283 S HN 0.666 nan 8.310 nan 0.000 0.483 1284 V N 3.981 123.728 119.914 -0.278 0.000 2.760 1284 V HA 0.464 4.585 4.120 0.002 0.000 0.309 1284 V C -0.052 175.931 176.094 -0.186 0.000 1.077 1284 V CA -0.925 61.260 62.300 -0.191 0.000 0.910 1284 V CB 1.816 33.547 31.823 -0.152 0.000 1.008 1284 V HN 0.933 nan 8.190 nan 0.000 0.424 1285 E N 2.263 122.386 120.200 -0.127 0.000 2.384 1285 E HA 0.326 4.677 4.350 0.002 0.000 0.266 1285 E C -0.203 176.349 176.600 -0.079 0.000 1.012 1285 E CA 0.104 56.445 56.400 -0.098 0.000 0.901 1285 E CB 0.945 30.613 29.700 -0.053 0.000 0.967 1285 E HN 0.891 nan 8.360 nan 0.000 0.435 1286 T N 1.749 116.261 114.554 -0.070 0.000 3.542 1286 T HA 0.225 4.576 4.350 0.002 0.000 0.276 1286 T C -0.684 173.997 174.700 -0.032 0.000 1.412 1286 T CA -0.993 61.074 62.100 -0.056 0.000 1.664 1286 T CB 0.377 69.202 68.868 -0.072 0.000 0.863 1286 T HN 0.259 nan 8.240 nan 0.000 0.661 1287 E N 1.073 121.265 120.200 -0.013 0.000 2.354 1287 E HA 0.358 4.709 4.350 0.002 0.000 0.269 1287 E C 0.592 177.190 176.600 -0.003 0.000 1.036 1287 E CA -0.207 56.197 56.400 0.005 0.000 0.876 1287 E CB 1.114 30.832 29.700 0.030 0.000 1.009 1287 E HN 0.624 nan 8.360 nan 0.000 0.416 1288 S N 0.003 115.703 115.700 -0.001 0.000 3.521 1288 S HA -0.205 4.266 4.470 0.002 0.000 0.328 1288 S C 0.211 174.797 174.600 -0.024 0.000 1.165 1288 S CA 0.527 58.723 58.200 -0.007 0.000 0.941 1288 S CB -1.559 61.641 63.200 -0.001 0.000 0.951 1288 S HN 0.404 nan 8.310 nan 0.000 0.539 1289 L N 1.259 122.459 121.223 -0.038 0.000 2.334 1289 L HA 0.545 4.886 4.340 0.002 0.000 0.273 1289 L C 1.194 178.009 176.870 -0.092 0.000 1.013 1289 L CA -0.755 54.049 54.840 -0.060 0.000 0.816 1289 L CB 1.546 43.567 42.059 -0.063 0.000 1.278 1289 L HN 0.365 nan 8.230 nan 0.000 0.431 1290 T N -1.323 113.160 114.554 -0.118 0.000 2.748 1290 T HA 0.096 4.447 4.350 0.002 0.000 0.304 1290 T C 1.335 175.840 174.700 -0.326 0.000 1.041 1290 T CA -0.004 61.981 62.100 -0.192 0.000 1.033 1290 T CB 1.145 69.907 68.868 -0.177 0.000 0.995 1290 T HN 0.732 nan 8.240 nan 0.000 0.536 1291 G N 1.247 109.670 108.800 -0.628 0.000 2.459 1291 G HA2 -0.093 3.868 3.960 0.002 0.000 0.217 1291 G HA3 -0.093 3.868 3.960 0.002 0.000 0.217 1291 G C -0.859 173.483 174.900 -0.930 0.000 1.183 1291 G CA 0.696 45.028 45.100 -1.280 0.000 0.776 1291 G HN 0.659 nan 8.290 nan 0.000 0.552 1292 P HA -0.076 nan 4.420 nan 0.000 0.216 1292 P C 1.906 179.158 177.300 -0.079 0.000 1.150 1292 P CA 1.270 64.284 63.100 -0.143 0.000 0.837 1292 P CB -0.046 31.622 31.700 -0.053 0.000 0.786 1293 Q N -0.784 118.943 119.800 -0.122 0.000 2.124 1293 Q HA -0.143 4.199 4.340 0.002 0.000 0.202 1293 Q C 2.230 178.193 176.000 -0.061 0.000 0.977 1293 Q CA 1.632 57.392 55.803 -0.073 0.000 0.850 1293 Q CB -0.707 27.986 28.738 -0.076 0.000 0.901 1293 Q HN 0.179 nan 8.270 nan 0.000 0.429 1294 A N 0.300 123.068 122.820 -0.086 0.000 1.858 1294 A HA -0.161 4.160 4.320 0.002 0.000 0.216 1294 A C 2.325 179.897 177.584 -0.020 0.000 1.190 1294 A CA 1.562 53.565 52.037 -0.057 0.000 0.617 1294 A CB -0.814 18.150 19.000 -0.060 0.000 0.827 1294 A HN 0.221 nan 8.150 nan 0.000 0.443 1295 V N -0.066 119.872 119.914 0.040 0.000 2.343 1295 V HA -0.242 3.879 4.120 0.002 0.000 0.247 1295 V C 3.039 179.153 176.094 0.033 0.000 1.051 1295 V CA 1.917 64.261 62.300 0.074 0.000 1.036 1295 V CB -1.326 30.614 31.823 0.196 0.000 0.654 1295 V HN 0.622 nan 8.190 nan 0.000 0.451 1296 A N 0.511 123.348 122.820 0.029 0.000 1.933 1296 A HA -0.268 4.054 4.320 0.002 0.000 0.218 1296 A C 2.312 179.895 177.584 -0.002 0.000 1.175 1296 A CA 2.201 54.248 52.037 0.018 0.000 0.628 1296 A CB -0.520 18.487 19.000 0.012 0.000 0.814 1296 A HN 0.494 nan 8.150 nan 0.000 0.444 1297 R N 0.240 120.729 120.500 -0.019 0.000 2.073 1297 R HA -0.030 4.311 4.340 0.002 0.000 0.234 1297 R C 2.157 178.431 176.300 -0.043 0.000 1.134 1297 R CA 2.073 58.154 56.100 -0.031 0.000 0.952 1297 R CB -0.901 29.374 30.300 -0.042 0.000 0.850 1297 R HN 0.363 nan 8.270 nan 0.000 0.433 1298 A N -0.357 122.428 122.820 -0.059 0.000 1.877 1298 A HA -0.137 4.184 4.320 0.002 0.000 0.216 1298 A C 2.285 179.830 177.584 -0.065 0.000 1.186 1298 A CA 2.025 54.008 52.037 -0.090 0.000 0.620 1298 A CB -0.867 18.055 19.000 -0.130 0.000 0.822 1298 A HN 0.463 nan 8.150 nan 0.000 0.443 1299 S N 0.126 115.808 115.700 -0.030 0.000 2.382 1299 S HA -0.122 4.350 4.470 0.002 0.000 0.228 1299 S C 2.275 176.892 174.600 0.028 0.000 1.027 1299 S CA 1.420 59.625 58.200 0.009 0.000 0.991 1299 S CB -0.317 62.904 63.200 0.036 0.000 0.823 1299 S HN 0.633 nan 8.310 nan 0.000 0.469 1300 S N 1.649 117.356 115.700 0.011 0.000 2.368 1300 S HA -0.063 4.409 4.470 0.002 0.000 0.225 1300 S C 2.280 176.886 174.600 0.010 0.000 1.030 1300 S CA 1.009 59.217 58.200 0.013 0.000 0.999 1300 S CB -0.509 62.691 63.200 0.001 0.000 0.844 1300 S HN 0.618 nan 8.310 nan 0.000 0.459 1301 A N 1.585 124.399 122.820 -0.010 0.000 1.877 1301 A HA 0.095 4.416 4.320 0.002 0.000 0.216 1301 A C 2.368 179.953 177.584 0.002 0.000 1.186 1301 A CA 1.759 53.785 52.037 -0.019 0.000 0.620 1301 A CB -1.142 17.828 19.000 -0.050 0.000 0.822 1301 A HN 0.519 nan 8.150 nan 0.000 0.443 1302 A N -0.446 122.379 122.820 0.009 0.000 1.902 1302 A HA 0.001 4.322 4.320 0.002 0.000 0.217 1302 A C 2.090 179.805 177.584 0.218 0.000 1.181 1302 A CA 1.479 53.555 52.037 0.065 0.000 0.623 1302 A CB -0.559 18.438 19.000 -0.006 0.000 0.818 1302 A HN 0.464 nan 8.150 nan 0.000 0.443 1303 L N 0.406 121.735 121.223 0.178 0.000 2.395 1303 L HA -0.072 4.270 4.340 0.002 0.000 0.218 1303 L C 2.549 179.454 176.870 0.059 0.000 1.130 1303 L CA 1.155 56.081 54.840 0.142 0.000 0.826 1303 L CB -0.130 41.987 42.059 0.096 0.000 0.941 1303 L HN 0.576 nan 8.230 nan 0.000 0.451 1304 S N -2.405 113.322 115.700 0.046 0.000 2.524 1304 S HA 0.042 4.514 4.470 0.002 0.000 0.216 1304 S C 0.998 175.610 174.600 0.019 0.000 0.987 1304 S CA -0.593 57.619 58.200 0.019 0.000 0.909 1304 S CB -0.487 62.718 63.200 0.008 0.000 0.781 1304 S HN 0.254 nan 8.310 nan 0.000 0.521 1305 C N 2.159 121.483 119.300 0.039 0.000 2.705 1305 C HA 0.596 5.057 4.460 0.002 0.000 0.365 1305 C C 1.517 176.527 174.990 0.034 0.000 1.353 1305 C CA -0.375 58.663 59.018 0.033 0.000 2.339 1305 C CB 0.698 28.464 27.740 0.043 0.000 2.576 1305 C HN 0.650 nan 8.230 nan 0.000 0.716 1311 P HA 0.582 nan 4.420 nan 0.000 0.269 1311 P C -0.629 176.663 177.300 -0.013 0.000 1.209 1311 P CA -0.577 62.486 63.100 -0.062 0.000 0.776 1311 P CB 0.315 31.901 31.700 -0.190 0.000 0.876 1312 A N 1.959 124.766 122.820 -0.021 0.000 2.340 1312 A HA 0.366 4.687 4.320 0.002 0.000 0.268 1312 A C -0.082 177.561 177.584 0.097 0.000 1.100 1312 A CA -0.584 51.472 52.037 0.032 0.000 0.803 1312 A CB 0.296 19.297 19.000 0.002 0.000 1.043 1312 A HN 0.415 nan 8.150 nan 0.000 0.488 1313 V N 3.242 123.223 119.914 0.112 0.000 2.488 1313 V HA 0.385 4.506 4.120 0.002 0.000 0.277 1313 V C 0.415 176.624 176.094 0.193 0.000 1.046 1313 V CA 0.010 62.399 62.300 0.148 0.000 0.986 1313 V CB 0.558 32.459 31.823 0.130 0.000 0.989 1313 V HN 0.867 nan 8.190 nan 0.000 0.475 1314 V N 2.011 122.073 119.914 0.245 0.000 2.960 1314 V HA 0.618 4.739 4.120 0.002 0.000 0.315 1314 V C -0.446 175.830 176.094 0.303 0.000 1.087 1314 V CA -1.077 61.400 62.300 0.296 0.000 0.982 1314 V CB 1.736 33.774 31.823 0.358 0.000 1.039 1314 V HN 0.831 nan 8.190 nan 0.000 0.437 1315 H N 2.366 121.555 119.070 0.198 0.000 2.690 1315 H HA 0.533 5.091 4.556 0.002 0.000 0.314 1315 H C -1.387 174.040 175.328 0.165 0.000 1.069 1315 H CA -0.483 55.665 56.048 0.168 0.000 1.436 1315 H CB 0.972 30.818 29.762 0.139 0.000 1.462 1315 H HN 0.735 nan 8.280 nan 0.000 0.511 1316 F N 5.610 125.380 119.950 -0.299 0.000 2.445 1316 F HA 0.312 4.840 4.527 0.002 0.000 0.348 1316 F C -0.826 174.778 175.800 -0.327 0.000 1.125 1316 F CA -0.860 56.985 58.000 -0.259 0.000 0.983 1316 F CB 0.543 39.397 39.000 -0.242 0.000 1.198 1316 F HN 0.465 nan 8.300 nan 0.000 0.436 1317 K N 6.064 126.279 120.400 -0.307 0.000 2.244 1317 K HA 0.661 4.983 4.320 0.002 0.000 0.260 1317 K C -2.004 174.482 176.600 -0.190 0.000 0.951 1317 K CA -0.757 55.421 56.287 -0.183 0.000 0.826 1317 K CB 1.991 34.417 32.500 -0.125 0.000 1.108 1317 K HN 0.492 nan 8.250 nan 0.000 0.433 1318 V N 4.238 124.109 119.914 -0.071 0.000 2.444 1318 V HA 0.631 4.753 4.120 0.002 0.000 0.294 1318 V C -1.037 174.996 176.094 -0.101 0.000 1.022 1318 V CA 0.037 62.290 62.300 -0.078 0.000 0.850 1318 V CB 1.381 33.227 31.823 0.038 0.000 0.992 1318 V HN 1.018 nan 8.190 nan 0.000 0.426 1319 S N 5.230 120.879 115.700 -0.085 0.000 2.794 1319 S HA 0.759 5.230 4.470 0.002 0.000 0.299 1319 S C 1.104 175.674 174.600 -0.051 0.000 1.179 1319 S CA -0.083 58.072 58.200 -0.075 0.000 0.838 1319 S CB 1.362 64.528 63.200 -0.056 0.000 1.206 1319 S HN 1.651 nan 8.310 nan 0.000 0.523 1320 A N 0.358 123.151 122.820 -0.044 0.000 2.032 1320 A HA -0.082 4.239 4.320 0.002 0.000 0.221 1320 A C 1.902 179.482 177.584 -0.006 0.000 1.165 1320 A CA 1.528 53.549 52.037 -0.027 0.000 0.645 1320 A CB -0.862 18.122 19.000 -0.027 0.000 0.807 1320 A HN 0.692 nan 8.150 nan 0.000 0.453 1321 Q N -1.090 118.717 119.800 0.013 0.000 2.403 1321 Q HA 0.300 4.641 4.340 0.002 0.000 0.203 1321 Q C 1.104 177.184 176.000 0.133 0.000 0.932 1321 Q CA 0.789 56.635 55.803 0.073 0.000 0.945 1321 Q CB 0.103 28.874 28.738 0.056 0.000 1.045 1321 Q HN 0.838 nan 8.270 nan 0.000 0.511 1322 G N 0.709 109.523 108.800 0.023 0.000 2.341 1322 G HA2 -0.149 3.813 3.960 0.002 0.000 0.196 1322 G HA3 -0.149 3.813 3.960 0.002 0.000 0.196 1322 G C -1.024 173.780 174.900 -0.160 0.000 1.231 1322 G CA -0.767 44.273 45.100 -0.099 0.000 1.155 1322 G HN 0.130 nan 8.290 nan 0.000 0.529 1323 I N 1.255 121.638 120.570 -0.311 0.000 2.404 1323 I HA 0.563 4.735 4.170 0.002 0.000 0.293 1323 I C -0.221 175.751 176.117 -0.241 0.000 0.992 1323 I CA -0.633 60.434 61.300 -0.389 0.000 1.149 1323 I CB 2.310 39.874 38.000 -0.727 0.000 1.315 1323 I HN 0.477 nan 8.210 nan 0.000 0.446 1324 T N 6.949 121.376 114.554 -0.212 0.000 2.812 1324 T HA 0.588 4.939 4.350 0.002 0.000 0.282 1324 T C -0.414 174.167 174.700 -0.198 0.000 0.990 1324 T CA -0.531 61.516 62.100 -0.088 0.000 0.960 1324 T CB 1.224 70.110 68.868 0.030 0.000 0.948 1324 T HN 0.262 nan 8.240 nan 0.000 0.438 1325 L N 3.914 125.065 121.223 -0.120 0.000 2.313 1325 L HA 0.738 5.079 4.340 0.002 0.000 0.283 1325 L C 0.405 177.282 176.870 0.012 0.000 1.013 1325 L CA -0.818 54.016 54.840 -0.011 0.000 0.816 1325 L CB 1.650 43.813 42.059 0.174 0.000 1.236 1325 L HN 0.769 nan 8.230 nan 0.000 0.419 1326 T N -1.612 113.041 114.554 0.166 0.000 2.896 1326 T HA 0.712 5.064 4.350 0.002 0.000 0.297 1326 T C -1.340 173.554 174.700 0.324 0.000 1.108 1326 T CA -0.762 61.415 62.100 0.127 0.000 1.004 1326 T CB 2.902 71.871 68.868 0.168 0.000 1.159 1326 T HN 0.465 nan 8.240 nan 0.000 0.499 1327 D N 0.220 120.797 120.400 0.295 0.000 2.803 1327 D HA 0.366 5.007 4.640 0.002 0.000 0.218 1327 D C -1.540 174.944 176.300 0.307 0.000 1.245 1327 D CA -0.373 53.806 54.000 0.299 0.000 0.821 1327 D CB 2.052 43.020 40.800 0.280 0.000 1.626 1327 D HN 0.730 nan 8.370 nan 0.000 0.487 1328 N N 1.668 120.539 118.700 0.285 0.000 2.249 1328 N HA 0.595 5.336 4.740 0.002 0.000 0.296 1328 N C -1.708 173.904 175.510 0.170 0.000 1.051 1328 N CA -0.169 53.053 53.050 0.287 0.000 0.815 1328 N CB 1.692 40.342 38.487 0.272 0.000 1.487 1328 N HN 0.438 nan 8.380 nan 0.000 0.475 1329 Q N 1.482 121.369 119.800 0.145 0.000 2.337 1329 Q HA 0.609 4.950 4.340 0.002 0.000 0.264 1329 Q C 0.699 176.748 176.000 0.081 0.000 1.007 1329 Q CA 0.397 56.258 55.803 0.096 0.000 0.727 1329 Q CB 0.918 29.705 28.738 0.082 0.000 1.256 1329 Q HN 1.282 nan 8.270 nan 0.000 0.467 1330 R N 0.366 120.903 120.500 0.062 0.000 3.992 1330 R HA -0.157 4.185 4.340 0.002 0.000 0.330 1330 R C 1.753 178.081 176.300 0.047 0.000 0.242 1330 R CA 3.483 59.610 56.100 0.045 0.000 1.095 1330 R CB -2.145 28.178 30.300 0.039 0.000 1.002 1330 R HN 2.301 nan 8.270 nan 0.000 0.559 1331 K N 0.793 121.221 120.400 0.046 0.000 2.358 1331 K HA 0.731 5.053 4.320 0.002 0.000 0.197 1331 K C 1.067 177.718 176.600 0.085 0.000 1.025 1331 K CA 0.862 57.174 56.287 0.042 0.000 1.104 1331 K CB -0.096 32.417 32.500 0.022 0.000 0.855 1331 K HN 0.659 nan 8.250 nan 0.000 0.531 1332 L N 0.851 122.141 121.223 0.112 0.000 2.349 1332 L HA 0.587 4.928 4.340 0.002 0.000 0.275 1332 L C -0.454 176.575 176.870 0.266 0.000 1.115 1332 L CA -0.841 54.092 54.840 0.155 0.000 0.820 1332 L CB 0.830 42.959 42.059 0.117 0.000 1.135 1332 L HN 0.337 nan 8.230 nan 0.000 0.445 1333 F N 4.106 124.106 119.950 0.083 0.000 2.557 1333 F HA 0.445 4.974 4.527 0.002 0.000 0.316 1333 F C -1.103 174.793 175.800 0.160 0.000 1.141 1333 F CA -1.180 56.880 58.000 0.099 0.000 0.922 1333 F CB 1.547 40.574 39.000 0.045 0.000 1.194 1333 F HN 0.176 nan 8.300 nan 0.000 0.443 1334 F N 7.227 126.896 119.950 -0.469 0.000 2.469 1334 F HA 0.775 5.303 4.527 0.002 0.000 0.332 1334 F C -1.037 174.246 175.800 -0.861 0.000 1.103 1334 F CA -0.491 57.225 58.000 -0.473 0.000 0.979 1334 F CB 1.039 39.941 39.000 -0.163 0.000 1.137 1334 F HN 0.625 nan 8.300 nan 0.000 0.463 1335 R N 5.505 125.110 120.500 -1.493 0.000 2.535 1335 R HA 0.525 4.866 4.340 0.002 0.000 0.274 1335 R C -1.730 173.985 176.300 -0.975 0.000 1.090 1335 R CA -0.784 54.602 56.100 -1.189 0.000 0.930 1335 R CB 1.278 31.133 30.300 -0.741 0.000 1.223 1335 R HN 0.730 nan 8.270 nan 0.000 0.441 1336 R N 2.240 122.291 120.500 -0.748 0.000 2.621 1336 R HA 0.277 4.618 4.340 0.002 0.000 0.284 1336 R C -1.486 174.556 176.300 -0.430 0.000 0.998 1336 R CA -0.962 54.834 56.100 -0.506 0.000 0.895 1336 R CB 1.783 31.875 30.300 -0.348 0.000 1.195 1336 R HN 0.690 nan 8.270 nan 0.000 0.450 1337 H N 1.272 119.977 119.070 -0.608 0.000 2.495 1337 H HA 0.478 5.035 4.556 0.002 0.000 0.348 1337 H C -1.304 173.573 175.328 -0.750 0.000 1.113 1337 H CA -0.403 55.340 56.048 -0.508 0.000 1.195 1337 H CB 0.887 30.476 29.762 -0.288 0.000 1.521 1337 H HN 0.448 nan 8.280 nan 0.000 0.509 1338 Y N 5.394 125.240 120.300 -0.757 0.000 2.447 1338 Y HA 0.307 4.858 4.550 0.002 0.000 0.325 1338 Y C -2.323 173.171 175.900 -0.676 0.000 0.976 1338 Y CA -2.795 55.008 58.100 -0.494 0.000 1.280 1338 Y CB 1.128 39.452 38.460 -0.227 0.000 1.104 1338 Y HN 0.628 nan 8.280 nan 0.000 0.486 1339 P HA -0.010 nan 4.420 nan 0.000 0.269 1339 P C 1.128 178.382 177.300 -0.077 0.000 1.215 1339 P CA -0.005 62.995 63.100 -0.167 0.000 0.780 1339 P CB 1.234 32.928 31.700 -0.011 0.000 0.898 1340 V N 1.629 121.520 119.914 -0.039 0.000 2.278 1340 V HA -0.308 3.814 4.120 0.002 0.000 0.251 1340 V C 2.019 178.117 176.094 0.006 0.000 1.062 1340 V CA 2.695 64.982 62.300 -0.022 0.000 1.038 1340 V CB -1.365 30.454 31.823 -0.006 0.000 0.646 1340 V HN 0.718 nan 8.190 nan 0.000 0.447 1341 N N 0.523 119.234 118.700 0.019 0.000 2.550 1341 N HA -0.103 4.638 4.740 0.002 0.000 0.186 1341 N C 1.521 177.060 175.510 0.048 0.000 1.110 1341 N CA 1.385 54.455 53.050 0.033 0.000 0.912 1341 N CB -0.480 38.027 38.487 0.032 0.000 0.968 1341 N HN 0.601 nan 8.380 nan 0.000 0.448 1342 S N -0.527 115.205 115.700 0.053 0.000 2.503 1342 S HA 0.211 4.682 4.470 0.002 0.000 0.217 1342 S C 0.624 175.296 174.600 0.120 0.000 0.999 1342 S CA -0.581 57.671 58.200 0.087 0.000 0.914 1342 S CB -0.322 62.942 63.200 0.106 0.000 0.782 1342 S HN 0.224 nan 8.310 nan 0.000 0.520 1343 I N 3.176 123.806 120.570 0.100 0.000 2.325 1343 I HA 0.224 4.395 4.170 0.002 0.000 0.291 1343 I C 1.336 177.536 176.117 0.138 0.000 1.019 1343 I CA -0.239 61.141 61.300 0.133 0.000 1.302 1343 I CB 1.649 39.673 38.000 0.040 0.000 1.401 1343 I HN 0.302 nan 8.210 nan 0.000 0.485 1344 T N 2.614 117.283 114.554 0.191 0.000 3.001 1344 T HA 0.276 4.628 4.350 0.002 0.000 0.251 1344 T C -0.021 174.858 174.700 0.298 0.000 1.040 1344 T CA -0.080 62.136 62.100 0.193 0.000 0.985 1344 T CB 0.240 69.204 68.868 0.161 0.000 1.011 1344 T HN 0.347 nan 8.240 nan 0.000 0.509 1345 F N 0.642 120.665 119.950 0.122 0.000 2.725 1345 F HA 0.583 5.111 4.527 0.002 0.000 0.311 1345 F C -1.768 174.142 175.800 0.182 0.000 1.121 1345 F CA -0.838 57.234 58.000 0.120 0.000 0.978 1345 F CB 1.568 40.623 39.000 0.092 0.000 1.274 1345 F HN 0.019 nan 8.300 nan 0.000 0.440 1346 S N 2.836 118.102 115.700 -0.723 0.000 2.541 1346 S HA 0.889 5.361 4.470 0.002 0.000 0.271 1346 S C -1.481 172.669 174.600 -0.749 0.000 1.133 1346 S CA 0.272 58.220 58.200 -0.421 0.000 0.876 1346 S CB 1.525 64.703 63.200 -0.038 0.000 1.105 1346 S HN 1.571 nan 8.310 nan 0.000 0.470 1347 S N 1.409 116.967 115.700 -0.237 0.000 2.587 1347 S HA 0.669 5.140 4.470 0.002 0.000 0.269 1347 S C -0.270 174.409 174.600 0.132 0.000 1.154 1347 S CA -0.347 57.808 58.200 -0.075 0.000 0.824 1347 S CB 0.664 63.895 63.200 0.051 0.000 1.118 1347 S HN 1.219 nan 8.310 nan 0.000 0.462 1348 T N -0.922 113.698 114.554 0.111 0.000 2.766 1348 T HA 0.403 4.755 4.350 0.002 0.000 0.295 1348 T C -0.058 174.730 174.700 0.147 0.000 1.024 1348 T CA -0.170 62.023 62.100 0.155 0.000 1.018 1348 T CB -0.092 68.830 68.868 0.090 0.000 1.002 1348 T HN 0.786 nan 8.240 nan 0.000 0.532 1349 D N 1.806 122.287 120.400 0.134 0.000 2.487 1349 D HA 0.138 4.780 4.640 0.002 0.000 0.243 1349 D C -1.168 175.190 176.300 0.095 0.000 1.154 1349 D CA -1.703 52.363 54.000 0.109 0.000 0.876 1349 D CB 0.801 41.657 40.800 0.093 0.000 1.161 1349 D HN 0.249 nan 8.370 nan 0.000 0.478 1350 P HA -0.092 nan 4.420 nan 0.000 0.233 1350 P C 0.274 177.608 177.300 0.056 0.000 1.167 1350 P CA 0.885 64.033 63.100 0.081 0.000 0.770 1350 P CB 0.245 31.995 31.700 0.082 0.000 0.837 1351 Q N -0.416 119.415 119.800 0.052 0.000 2.280 1351 Q HA 0.056 4.397 4.340 0.002 0.000 0.201 1351 Q C -0.170 175.854 176.000 0.041 0.000 0.890 1351 Q CA -0.175 55.652 55.803 0.040 0.000 0.947 1351 Q CB -0.076 28.682 28.738 0.033 0.000 1.081 1351 Q HN 0.071 nan 8.270 nan 0.000 0.502 1352 D N 0.695 121.125 120.400 0.050 0.000 2.911 1352 D HA -0.185 4.456 4.640 0.002 0.000 0.227 1352 D C -0.533 175.798 176.300 0.052 0.000 1.164 1352 D CA 0.900 54.930 54.000 0.049 0.000 0.782 1352 D CB -0.837 39.984 40.800 0.036 0.000 1.094 1352 D HN 0.350 nan 8.370 nan 0.000 0.425 1353 R N 0.422 120.957 120.500 0.059 0.000 2.490 1353 R HA 0.394 4.735 4.340 0.002 0.000 0.280 1353 R C 0.945 177.300 176.300 0.092 0.000 1.077 1353 R CA -0.172 55.966 56.100 0.064 0.000 1.065 1353 R CB 0.948 31.287 30.300 0.064 0.000 1.003 1353 R HN -0.043 nan 8.270 nan 0.000 0.470 1354 R N 1.384 121.938 120.500 0.090 0.000 2.873 1354 R HA 0.281 4.622 4.340 0.002 0.000 0.264 1354 R C -0.665 175.739 176.300 0.174 0.000 1.026 1354 R CA -0.710 55.467 56.100 0.129 0.000 1.002 1354 R CB 1.048 31.400 30.300 0.086 0.000 1.174 1354 R HN 0.656 nan 8.270 nan 0.000 0.488 1355 W N 2.011 123.324 121.300 0.022 0.000 2.351 1355 W HA 0.261 4.922 4.660 0.002 0.000 0.311 1355 W C -1.055 175.474 176.519 0.017 0.000 1.168 1355 W CA -0.153 57.201 57.345 0.016 0.000 1.200 1355 W CB 1.575 31.048 29.460 0.021 0.000 1.221 1355 W HN 0.302 nan 8.180 nan 0.000 0.519 1356 T N 6.341 120.456 114.554 -0.733 0.000 2.738 1356 T HA 0.138 4.490 4.350 0.002 0.000 0.298 1356 T C -0.022 174.376 174.700 -0.502 0.000 0.962 1356 T CA -0.298 61.522 62.100 -0.468 0.000 0.972 1356 T CB 0.341 68.987 68.868 -0.371 0.000 0.928 1356 T HN 0.344 nan 8.240 nan 0.000 0.474 1357 N N 3.900 122.523 118.700 -0.129 0.000 2.399 1357 N HA 0.157 4.899 4.740 0.002 0.000 0.250 1357 N C -1.531 173.976 175.510 -0.005 0.000 1.272 1357 N CA -1.514 51.562 53.050 0.043 0.000 0.928 1357 N CB 0.456 39.012 38.487 0.115 0.000 1.158 1357 N HN 0.256 nan 8.380 nan 0.000 0.463 1358 P HA -0.176 nan 4.420 nan 0.000 0.217 1358 P C 0.271 177.574 177.300 0.006 0.000 1.148 1358 P CA 1.186 64.299 63.100 0.022 0.000 0.828 1358 P CB 0.003 31.733 31.700 0.050 0.000 0.783 1359 D N -1.891 118.518 120.400 0.016 0.000 2.349 1359 D HA 0.064 4.705 4.640 0.002 0.000 0.224 1359 D C 1.436 177.733 176.300 -0.005 0.000 1.029 1359 D CA 0.646 54.651 54.000 0.009 0.000 0.879 1359 D CB -0.984 39.828 40.800 0.021 0.000 0.906 1359 D HN 0.234 nan 8.370 nan 0.000 0.528 1360 G N 0.026 108.812 108.800 -0.023 0.000 2.179 1360 G HA2 -0.293 3.668 3.960 0.002 0.000 0.260 1360 G HA3 -0.293 3.668 3.960 0.002 0.000 0.260 1360 G C 0.558 175.439 174.900 -0.031 0.000 0.977 1360 G CA 0.666 45.742 45.100 -0.040 0.000 0.641 1360 G HN 0.813 nan 8.290 nan 0.000 0.533 1361 T N -0.416 114.132 114.554 -0.009 0.000 2.849 1361 T HA 0.616 4.967 4.350 0.002 0.000 0.284 1361 T C 0.521 175.225 174.700 0.008 0.000 1.004 1361 T CA 0.688 62.791 62.100 0.005 0.000 1.021 1361 T CB 1.716 70.598 68.868 0.024 0.000 1.013 1361 T HN 1.260 nan 8.240 nan 0.000 0.527 1362 T N -0.929 113.638 114.554 0.022 0.000 2.918 1362 T HA 0.688 5.039 4.350 0.002 0.000 0.286 1362 T C -0.438 174.316 174.700 0.089 0.000 1.026 1362 T CA -0.891 61.233 62.100 0.041 0.000 1.031 1362 T CB 1.476 70.360 68.868 0.026 0.000 1.046 1362 T HN 0.622 nan 8.240 nan 0.000 0.479 1363 S N 0.527 116.315 115.700 0.147 0.000 2.538 1363 S HA 0.723 5.194 4.470 0.002 0.000 0.288 1363 S C 0.114 174.820 174.600 0.177 0.000 1.108 1363 S CA -1.012 57.287 58.200 0.165 0.000 0.971 1363 S CB 1.390 64.719 63.200 0.216 0.000 1.041 1363 S HN 1.130 nan 8.310 nan 0.000 0.483 1364 K N 1.988 122.471 120.400 0.139 0.000 2.436 1364 K HA 0.473 4.794 4.320 0.002 0.000 0.275 1364 K C -0.346 176.374 176.600 0.200 0.000 0.999 1364 K CA 0.298 56.671 56.287 0.143 0.000 0.980 1364 K CB -0.239 32.323 32.500 0.102 0.000 0.919 1364 K HN 0.657 nan 8.250 nan 0.000 0.484 1365 I N 2.098 122.783 120.570 0.191 0.000 2.412 1365 I HA 0.689 4.860 4.170 0.002 0.000 0.296 1365 I C -0.223 176.042 176.117 0.247 0.000 0.987 1365 I CA -0.851 60.553 61.300 0.172 0.000 1.180 1365 I CB 1.114 39.188 38.000 0.123 0.000 1.340 1365 I HN 0.829 nan 8.210 nan 0.000 0.455 1366 F N 3.671 123.667 119.950 0.077 0.000 2.643 1366 F HA 0.962 5.490 4.527 0.002 0.000 0.314 1366 F C -0.387 175.525 175.800 0.186 0.000 1.096 1366 F CA -0.652 57.402 58.000 0.090 0.000 0.953 1366 F CB 1.592 40.610 39.000 0.029 0.000 1.345 1366 F HN 0.446 nan 8.300 nan 0.000 0.468 1367 G N 0.539 109.467 108.800 0.214 0.000 2.695 1367 G HA2 0.691 4.652 3.960 0.002 0.000 0.290 1367 G HA3 0.691 4.652 3.960 0.002 0.000 0.290 1367 G C -2.258 172.879 174.900 0.394 0.000 1.410 1367 G CA -0.926 44.278 45.100 0.173 0.000 0.844 1367 G HN 1.113 nan 8.290 nan 0.000 0.478 1368 F N -1.080 119.036 119.950 0.275 0.000 2.613 1368 F HA 0.829 5.358 4.527 0.002 0.000 0.314 1368 F C -0.981 174.934 175.800 0.192 0.000 1.075 1368 F CA -1.519 56.612 58.000 0.218 0.000 0.945 1368 F CB 1.887 41.005 39.000 0.195 0.000 1.310 1368 F HN 0.378 nan 8.300 nan 0.000 0.467 1369 V N 2.175 122.284 119.914 0.325 0.000 2.459 1369 V HA 0.902 5.023 4.120 0.002 0.000 0.295 1369 V C -0.154 176.106 176.094 0.277 0.000 1.029 1369 V CA -0.323 62.082 62.300 0.176 0.000 0.874 1369 V CB 0.747 32.680 31.823 0.183 0.000 0.985 1369 V HN 1.238 nan 8.190 nan 0.000 0.438 1370 A N 4.373 127.308 122.820 0.192 0.000 2.587 1370 A HA 0.793 5.114 4.320 0.002 0.000 0.293 1370 A C -0.778 176.901 177.584 0.158 0.000 1.087 1370 A CA -0.977 51.196 52.037 0.226 0.000 0.692 1370 A CB 1.547 20.733 19.000 0.310 0.000 1.291 1370 A HN 0.578 nan 8.150 nan 0.000 0.407 1371 K N 1.171 121.658 120.400 0.144 0.000 2.436 1371 K HA 0.066 4.387 4.320 0.002 0.000 0.275 1371 K C -0.033 176.642 176.600 0.125 0.000 0.999 1371 K CA 0.091 56.429 56.287 0.086 0.000 0.980 1371 K CB 0.450 32.986 32.500 0.061 0.000 0.919 1371 K HN 0.661 nan 8.250 nan 0.000 0.484 1372 K N 4.415 124.827 120.400 0.020 0.000 2.349 1372 K HA 0.072 4.393 4.320 0.002 0.000 0.289 1372 K C -1.783 174.799 176.600 -0.030 0.000 1.064 1372 K CA -1.436 54.874 56.287 0.038 0.000 0.947 1372 K CB 0.680 33.130 32.500 -0.083 0.000 1.007 1372 K HN 0.102 nan 8.250 nan 0.000 0.478 1373 P HA -0.183 nan 4.420 nan 0.000 0.216 1373 P C 0.675 177.936 177.300 -0.066 0.000 1.157 1373 P CA 1.478 64.556 63.100 -0.036 0.000 0.880 1373 P CB 0.204 31.853 31.700 -0.085 0.000 0.791 1374 G N -2.518 106.235 108.800 -0.079 0.000 3.189 1374 G HA2 0.088 4.049 3.960 0.002 0.000 0.225 1374 G HA3 0.088 4.049 3.960 0.002 0.000 0.225 1374 G C 0.144 174.928 174.900 -0.192 0.000 1.159 1374 G CA 0.094 45.144 45.100 -0.084 0.000 0.763 1374 G HN 0.168 nan 8.290 nan 0.000 0.549 1375 S N 1.059 116.516 115.700 -0.407 0.000 2.486 1375 S HA 0.262 4.733 4.470 0.002 0.000 0.144 1375 S C -1.914 171.968 174.600 -1.197 0.000 1.542 1375 S CA -0.620 56.925 58.200 -1.092 0.000 1.262 1375 S CB 1.997 64.661 63.200 -0.893 0.000 1.462 1375 S HN 0.078 nan 8.310 nan 0.000 0.381 1376 P HA -0.101 nan 4.420 nan 0.000 0.221 1376 P C 1.207 178.424 177.300 -0.137 0.000 1.145 1376 P CA 0.926 63.877 63.100 -0.249 0.000 0.795 1376 P CB -0.294 31.394 31.700 -0.020 0.000 0.775 1377 W N 1.017 122.342 121.300 0.042 0.000 2.595 1377 W HA 0.119 4.780 4.660 0.002 0.000 0.257 1377 W C 0.305 176.844 176.519 0.034 0.000 1.267 1377 W CA -0.202 57.163 57.345 0.034 0.000 1.300 1377 W CB -1.316 28.159 29.460 0.025 0.000 1.120 1377 W HN -0.108 nan 8.180 nan 0.000 0.618 1378 E N 2.133 122.069 120.200 -0.439 0.000 2.227 1378 E HA 0.127 4.478 4.350 0.002 0.000 0.282 1378 E C -0.377 176.161 176.600 -0.103 0.000 1.015 1378 E CA -0.496 55.774 56.400 -0.217 0.000 0.823 1378 E CB 0.546 30.055 29.700 -0.319 0.000 1.081 1378 E HN 0.056 nan 8.360 nan 0.000 0.396 1379 N N 2.044 120.723 118.700 -0.035 0.000 2.426 1379 N HA 0.278 5.020 4.740 0.002 0.000 0.275 1379 N C -1.002 174.469 175.510 -0.065 0.000 1.019 1379 N CA -0.242 52.796 53.050 -0.021 0.000 0.941 1379 N CB 1.967 40.456 38.487 0.002 0.000 1.123 1379 N HN 0.124 nan 8.380 nan 0.000 0.486 1380 V N 1.433 121.286 119.914 -0.100 0.000 2.638 1380 V HA 0.254 4.375 4.120 0.002 0.000 0.306 1380 V C -0.189 175.665 176.094 -0.401 0.000 1.052 1380 V CA -0.942 61.210 62.300 -0.247 0.000 0.885 1380 V CB 2.260 33.916 31.823 -0.279 0.000 0.999 1380 V HN 0.733 nan 8.190 nan 0.000 0.424 1381 C N 5.869 124.915 119.300 -0.424 0.000 2.285 1381 C HA 0.559 5.020 4.460 0.002 0.000 0.335 1381 C C -0.033 174.565 174.990 -0.654 0.000 1.267 1381 C CA -0.352 58.417 59.018 -0.416 0.000 1.762 1381 C CB -0.744 26.873 27.740 -0.205 0.000 2.365 1381 C HN 0.899 nan 8.230 nan 0.000 0.527 1382 H N 5.351 124.107 119.070 -0.523 0.000 2.519 1382 H HA 0.501 5.058 4.556 0.002 0.000 0.316 1382 H C -0.571 174.378 175.328 -0.632 0.000 1.065 1382 H CA -0.248 55.452 56.048 -0.579 0.000 1.264 1382 H CB 1.638 30.908 29.762 -0.820 0.000 1.413 1382 H HN 0.581 nan 8.280 nan 0.000 0.465 1383 L N 4.136 124.947 121.223 -0.687 0.000 2.346 1383 L HA 0.483 4.824 4.340 0.002 0.000 0.276 1383 L C -1.435 174.768 176.870 -1.112 0.000 1.006 1383 L CA -0.348 54.088 54.840 -0.674 0.000 0.817 1383 L CB 0.954 42.784 42.059 -0.381 0.000 1.272 1383 L HN 0.354 nan 8.230 nan 0.000 0.421 1384 F N 2.585 122.214 119.950 -0.535 0.000 2.629 1384 F HA 0.860 5.388 4.527 0.002 0.000 0.316 1384 F C -0.022 175.501 175.800 -0.463 0.000 1.081 1384 F CA -0.678 56.976 58.000 -0.576 0.000 0.954 1384 F CB 1.895 40.340 39.000 -0.925 0.000 1.337 1384 F HN 0.521 nan 8.300 nan 0.000 0.474 1385 A N 0.487 123.260 122.820 -0.078 0.000 2.374 1385 A HA 0.625 4.946 4.320 0.002 0.000 0.317 1385 A C -0.736 176.952 177.584 0.173 0.000 1.094 1385 A CA -0.784 51.284 52.037 0.052 0.000 0.765 1385 A CB 0.943 19.934 19.000 -0.014 0.000 1.268 1385 A HN 0.802 nan 8.150 nan 0.000 0.438 1386 E N 1.259 121.592 120.200 0.223 0.000 2.415 1386 E HA 0.263 4.614 4.350 0.002 0.000 0.262 1386 E C -0.582 176.091 176.600 0.121 0.000 1.038 1386 E CA -0.359 56.136 56.400 0.159 0.000 0.921 1386 E CB 0.541 30.302 29.700 0.101 0.000 0.950 1386 E HN 0.573 nan 8.360 nan 0.000 0.438 1387 L N 0.404 121.681 121.223 0.091 0.000 2.685 1387 L HA 0.219 4.561 4.340 0.002 0.000 0.235 1387 L C 0.206 177.115 176.870 0.064 0.000 1.070 1387 L CA -0.028 54.864 54.840 0.087 0.000 0.888 1387 L CB 0.626 42.739 42.059 0.089 0.000 1.203 1387 L HN 0.630 nan 8.230 nan 0.000 0.499 1388 D N 0.124 120.550 120.400 0.044 0.000 2.593 1388 D HA 0.223 4.864 4.640 0.002 0.000 0.251 1388 D C -1.958 174.350 176.300 0.013 0.000 1.140 1388 D CA -2.155 51.864 54.000 0.030 0.000 0.855 1388 D CB 2.291 43.108 40.800 0.028 0.000 1.267 1388 D HN -0.224 nan 8.370 nan 0.000 0.532 1389 P HA -0.036 nan 4.420 nan 0.000 0.225 1389 P C 0.165 177.459 177.300 -0.011 0.000 1.148 1389 P CA 0.681 63.781 63.100 0.001 0.000 0.779 1389 P CB 0.567 32.271 31.700 0.007 0.000 0.780 1390 D N -0.844 119.554 120.400 -0.004 0.000 2.350 1390 D HA 0.017 4.658 4.640 0.002 0.000 0.213 1390 D C 0.614 176.909 176.300 -0.009 0.000 1.031 1390 D CA 0.721 54.718 54.000 -0.005 0.000 0.861 1390 D CB 0.260 41.064 40.800 0.006 0.000 0.926 1390 D HN 0.206 nan 8.370 nan 0.000 0.520 1391 Q N 1.240 121.030 119.800 -0.017 0.000 2.965 1391 Q HA 0.268 4.610 4.340 0.002 0.000 0.288 1391 Q C -2.546 173.401 176.000 -0.089 0.000 0.974 1391 Q CA -1.595 54.187 55.803 -0.035 0.000 0.849 1391 Q CB 2.093 30.825 28.738 -0.010 0.000 1.280 1391 Q HN 0.181 nan 8.270 nan 0.000 0.441 1392 P HA 0.189 nan 4.420 nan 0.000 0.278 1392 P C 0.456 177.600 177.300 -0.259 0.000 1.258 1392 P CA -0.091 62.926 63.100 -0.137 0.000 0.811 1392 P CB 1.159 32.791 31.700 -0.112 0.000 1.063 1393 A N 2.337 125.016 122.820 -0.236 0.000 1.917 1393 A HA -0.158 4.164 4.320 0.002 0.000 0.219 1393 A C 2.343 179.639 177.584 -0.480 0.000 1.182 1393 A CA 2.469 54.246 52.037 -0.432 0.000 0.633 1393 A CB -2.016 16.954 19.000 -0.049 0.000 0.819 1393 A HN 0.657 nan 8.150 nan 0.000 0.448 1394 G N -0.785 107.843 108.800 -0.286 0.000 2.422 1394 G HA2 0.005 3.966 3.960 0.002 0.000 0.218 1394 G HA3 0.005 3.966 3.960 0.002 0.000 0.218 1394 G C 1.726 176.401 174.900 -0.375 0.000 1.146 1394 G CA 1.465 46.405 45.100 -0.266 0.000 0.769 1394 G HN 0.842 nan 8.290 nan 0.000 0.547 1395 A N 0.758 123.320 122.820 -0.431 0.000 1.898 1395 A HA 0.077 4.399 4.320 0.002 0.000 0.216 1395 A C 2.396 179.451 177.584 -0.881 0.000 1.181 1395 A CA 1.227 52.870 52.037 -0.657 0.000 0.620 1395 A CB -0.317 18.372 19.000 -0.519 0.000 0.819 1395 A HN 0.379 nan 8.150 nan 0.000 0.442 1396 I N -0.446 119.744 120.570 -0.634 0.000 2.226 1396 I HA -0.206 3.965 4.170 0.002 0.000 0.245 1396 I C 2.329 178.180 176.117 -0.444 0.000 1.100 1396 I CA 1.078 62.066 61.300 -0.521 0.000 1.374 1396 I CB -0.446 37.026 38.000 -0.880 0.000 1.057 1396 I HN 0.138 nan 8.210 nan 0.000 0.413 1397 V N 1.231 120.842 119.914 -0.505 0.000 2.332 1397 V HA -0.309 3.812 4.120 0.002 0.000 0.248 1397 V C 2.788 178.737 176.094 -0.241 0.000 1.055 1397 V CA 2.636 64.760 62.300 -0.293 0.000 1.038 1397 V CB -1.252 30.428 31.823 -0.239 0.000 0.651 1397 V HN 0.667 nan 8.190 nan 0.000 0.450 1398 T N -1.718 112.636 114.554 -0.334 0.000 2.788 1398 T HA -0.197 4.155 4.350 0.002 0.000 0.268 1398 T C 1.767 176.375 174.700 -0.154 0.000 1.044 1398 T CA 1.581 63.517 62.100 -0.274 0.000 1.139 1398 T CB -0.559 68.103 68.868 -0.343 0.000 0.867 1398 T HN 0.295 nan 8.240 nan 0.000 0.454 1399 F N 1.618 121.497 119.950 -0.119 0.000 2.134 1399 F HA 0.225 4.753 4.527 0.002 0.000 0.299 1399 F C 2.327 178.074 175.800 -0.087 0.000 1.097 1399 F CA -0.407 57.536 58.000 -0.095 0.000 1.264 1399 F CB -0.951 37.991 39.000 -0.096 0.000 1.001 1399 F HN 0.177 nan 8.300 nan 0.000 0.479 1400 I N -0.660 119.961 120.570 0.085 0.000 2.226 1400 I HA -0.295 3.876 4.170 0.002 0.000 0.245 1400 I C 2.279 178.388 176.117 -0.014 0.000 1.100 1400 I CA 1.620 62.925 61.300 0.008 0.000 1.374 1400 I CB -0.900 37.088 38.000 -0.020 0.000 1.057 1400 I HN 0.092 nan 8.210 nan 0.000 0.413 1401 T N 0.727 115.260 114.554 -0.035 0.000 2.759 1401 T HA -0.219 4.133 4.350 0.002 0.000 0.269 1401 T C 2.330 177.026 174.700 -0.007 0.000 1.042 1401 T CA 2.085 64.161 62.100 -0.040 0.000 1.140 1401 T CB -0.371 68.455 68.868 -0.070 0.000 0.864 1401 T HN 0.509 nan 8.240 nan 0.000 0.455 1402 K N 1.687 122.097 120.400 0.017 0.000 2.026 1402 K HA 0.098 4.420 4.320 0.002 0.000 0.208 1402 K C 1.627 178.239 176.600 0.020 0.000 1.048 1402 K CA 1.395 57.701 56.287 0.031 0.000 0.929 1402 K CB -1.530 31.015 32.500 0.075 0.000 0.713 1402 K HN 0.504 nan 8.250 nan 0.000 0.439 1406 G N 0.000 108.806 108.800 0.010 0.000 5.446 1406 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 1406 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1406 G CA 0.000 45.104 45.100 0.007 0.000 0.502 1406 G HN 0.000 nan 8.290 nan 0.000 0.925