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 3gbw_1_A DATA FIRST_RESID 1227 DATA SEQUENCE SLEDYSVVNR FESHGGGWGY SAHSVEAIRF SADTDILLGG LGLFGGRGEY DATA SEQUENCE TAKIKLFELG PDGGDHETDG DLLAETDVLA YDCAAREKYA XXFDEPVLLQ DATA SEQUENCE AGWWYVAWAR VSGPSSDCGS HGQASITTDD GVIFQFKSSK KSNNGTDVNA DATA SEQUENCE GQIPQLLYRL P 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 1227 S HA 0.000 nan 4.470 nan 0.000 0.327 1227 S C 0.000 174.595 174.600 -0.009 0.000 1.055 1227 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 1227 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 1228 L N 2.303 123.521 121.223 -0.009 0.000 2.559 1228 L HA 0.315 4.659 4.340 0.007 0.000 0.274 1228 L C 0.721 177.584 176.870 -0.012 0.000 1.205 1228 L CA 0.714 55.553 54.840 -0.002 0.000 0.907 1228 L CB -0.123 41.935 42.059 -0.002 0.000 1.153 1228 L HN 0.827 nan 8.230 nan 0.000 0.490 1229 E N 3.645 123.852 120.200 0.012 0.000 2.384 1229 E HA 0.023 4.377 4.350 0.007 0.000 0.266 1229 E C -0.749 175.848 176.600 -0.005 0.000 1.012 1229 E CA -0.547 55.859 56.400 0.010 0.000 0.901 1229 E CB 0.504 30.228 29.700 0.039 0.000 0.967 1229 E HN 0.579 nan 8.360 nan 0.000 0.435 1230 D N 2.390 122.741 120.400 -0.082 0.000 2.329 1230 D HA 0.194 4.838 4.640 0.007 0.000 0.246 1230 D C -0.492 175.719 176.300 -0.149 0.000 1.111 1230 D CA 0.284 54.142 54.000 -0.238 0.000 0.941 1230 D CB 0.713 41.379 40.800 -0.223 0.000 1.169 1230 D HN 0.357 nan 8.370 nan 0.000 0.441 1231 Y N -2.530 117.689 120.300 -0.134 0.000 2.715 1231 Y HA 0.597 5.151 4.550 0.007 0.000 0.331 1231 Y C -0.583 175.165 175.900 -0.254 0.000 1.197 1231 Y CA -1.213 56.773 58.100 -0.191 0.000 1.079 1231 Y CB 0.667 39.024 38.460 -0.171 0.000 1.298 1231 Y HN 0.076 nan 8.280 nan 0.000 0.477 1232 S N 0.239 115.818 115.700 -0.201 0.000 2.638 1232 S HA 0.792 5.266 4.470 0.007 0.000 0.298 1232 S C -1.052 173.411 174.600 -0.229 0.000 1.111 1232 S CA -0.749 57.225 58.200 -0.376 0.000 1.027 1232 S CB 1.845 64.559 63.200 -0.809 0.000 1.064 1232 S HN 0.508 nan 8.310 nan 0.000 0.525 1233 V N 1.638 121.507 119.914 -0.075 0.000 2.680 1233 V HA 0.592 4.716 4.120 0.007 0.000 0.309 1233 V C -0.599 175.540 176.094 0.076 0.000 1.052 1233 V CA -0.729 61.590 62.300 0.032 0.000 0.908 1233 V CB 1.908 33.735 31.823 0.007 0.000 1.001 1233 V HN 0.623 nan 8.190 nan 0.000 0.431 1234 V N 4.739 124.635 119.914 -0.030 0.000 2.448 1234 V HA 0.554 4.678 4.120 0.007 0.000 0.295 1234 V C -0.452 175.516 176.094 -0.210 0.000 1.025 1234 V CA -0.472 61.706 62.300 -0.203 0.000 0.859 1234 V CB 1.742 33.142 31.823 -0.705 0.000 0.988 1234 V HN 0.920 nan 8.190 nan 0.000 0.431 1235 N N 6.177 124.785 118.700 -0.154 0.000 2.439 1235 N HA 0.288 5.032 4.740 0.007 0.000 0.249 1235 N C 0.906 176.269 175.510 -0.245 0.000 1.003 1235 N CA -0.347 52.603 53.050 -0.166 0.000 0.942 1235 N CB 1.667 40.118 38.487 -0.060 0.000 1.115 1235 N HN 0.817 nan 8.380 nan 0.000 0.505 1236 R N 1.337 121.536 120.500 -0.501 0.000 2.240 1236 R HA 0.122 4.466 4.340 0.007 0.000 0.203 1236 R C -0.359 175.591 176.300 -0.584 0.000 1.011 1236 R CA 0.554 56.190 56.100 -0.774 0.000 1.007 1236 R CB 0.005 29.357 30.300 -1.579 0.000 0.911 1236 R HN 0.151 nan 8.270 nan 0.000 0.468 1237 F N 1.619 121.486 119.950 -0.138 0.000 2.422 1237 F HA 0.335 4.866 4.527 0.006 0.000 0.333 1237 F C 1.030 176.838 175.800 0.014 0.000 1.095 1237 F CA -1.115 56.868 58.000 -0.029 0.000 1.038 1237 F CB 1.884 40.906 39.000 0.037 0.000 1.156 1237 F HN -0.110 nan 8.300 nan 0.000 0.483 1238 E N 0.264 120.612 120.200 0.247 0.000 2.447 1238 E HA 0.095 4.449 4.350 0.007 0.000 0.195 1238 E C 0.324 176.981 176.600 0.094 0.000 1.028 1238 E CA 0.191 56.675 56.400 0.140 0.000 0.876 1238 E CB 0.690 30.453 29.700 0.104 0.000 0.885 1238 E HN 0.469 nan 8.360 nan 0.000 0.500 1239 S N -0.607 115.166 115.700 0.122 0.000 2.790 1239 S HA 0.222 4.695 4.470 0.007 0.000 0.292 1239 S C -1.536 173.061 174.600 -0.004 0.000 1.197 1239 S CA -0.952 57.257 58.200 0.015 0.000 0.851 1239 S CB 0.940 64.041 63.200 -0.166 0.000 1.217 1239 S HN 0.311 nan 8.310 nan 0.000 0.526 1240 H N -0.517 118.507 119.070 -0.078 0.000 2.710 1240 H HA 0.766 5.326 4.556 0.006 0.000 0.361 1240 H C 0.254 175.490 175.328 -0.154 0.000 1.175 1240 H CA -0.521 55.415 56.048 -0.187 0.000 1.206 1240 H CB 0.984 30.645 29.762 -0.170 0.000 1.750 1240 H HN 0.737 nan 8.280 nan 0.000 0.553 1241 G N -0.605 108.108 108.800 -0.145 0.000 2.828 1241 G HA2 0.430 4.394 3.960 0.007 0.000 0.244 1241 G HA3 0.430 4.394 3.960 0.007 0.000 0.244 1241 G C 0.526 175.449 174.900 0.038 0.000 1.365 1241 G CA -0.456 44.597 45.100 -0.078 0.000 1.041 1241 G HN 0.733 nan 8.290 nan 0.000 0.560 1242 G N -0.796 108.026 108.800 0.038 0.000 2.679 1242 G HA2 0.436 4.400 3.960 0.007 0.000 0.185 1242 G HA3 0.436 4.400 3.960 0.007 0.000 0.185 1242 G C 0.610 175.527 174.900 0.028 0.000 1.656 1242 G CA 0.732 45.856 45.100 0.040 0.000 0.892 1242 G HN 1.081 nan 8.290 nan 0.000 0.389 1243 G N -2.313 106.510 108.800 0.039 0.000 2.600 1243 G HA2 0.503 4.467 3.960 0.007 0.000 0.303 1243 G HA3 0.503 4.467 3.960 0.007 0.000 0.303 1243 G C -1.749 173.233 174.900 0.136 0.000 1.253 1243 G CA -0.732 44.403 45.100 0.058 0.000 0.974 1243 G HN 0.332 nan 8.290 nan 0.000 0.483 1244 W N 0.526 121.733 121.300 -0.155 0.000 2.785 1244 W HA 0.590 5.254 4.660 0.006 0.000 0.333 1244 W C -0.145 176.137 176.519 -0.395 0.000 1.062 1244 W CA -0.757 56.433 57.345 -0.258 0.000 1.233 1244 W CB 2.241 31.551 29.460 -0.251 0.000 1.413 1244 W HN 0.797 nan 8.180 nan 0.000 0.489 1245 G N 2.663 111.083 108.800 -0.633 0.000 2.537 1245 G HA2 0.684 4.648 3.960 0.007 0.000 0.323 1245 G HA3 0.684 4.648 3.960 0.007 0.000 0.323 1245 G C -2.338 172.029 174.900 -0.889 0.000 1.207 1245 G CA -0.358 44.400 45.100 -0.571 0.000 0.976 1245 G HN 0.439 nan 8.290 nan 0.000 0.487 1246 Y N -0.968 119.346 120.300 0.022 0.000 2.576 1246 Y HA 0.705 5.259 4.550 0.008 0.000 0.346 1246 Y C 0.490 176.393 175.900 0.005 0.000 1.018 1246 Y CA -0.730 57.397 58.100 0.045 0.000 1.050 1246 Y CB 2.581 41.103 38.460 0.104 0.000 1.280 1246 Y HN 0.557 nan 8.280 nan 0.000 0.474 1247 S N -0.502 115.289 115.700 0.152 0.000 2.704 1247 S HA 0.603 5.077 4.470 0.007 0.000 0.296 1247 S C 0.734 175.353 174.600 0.032 0.000 1.138 1247 S CA -0.292 57.947 58.200 0.065 0.000 0.875 1247 S CB 1.578 64.804 63.200 0.043 0.000 1.151 1247 S HN 0.842 nan 8.310 nan 0.000 0.500 1248 A N 0.510 123.298 122.820 -0.053 0.000 1.986 1248 A HA -0.147 4.177 4.320 0.007 0.000 0.220 1248 A C 0.943 178.244 177.584 -0.471 0.000 1.171 1248 A CA 1.617 53.501 52.037 -0.256 0.000 0.640 1248 A CB -0.552 18.246 19.000 -0.336 0.000 0.811 1248 A HN 0.785 nan 8.150 nan 0.000 0.451 1249 H N -0.747 118.370 119.070 0.077 0.000 2.649 1249 H HA 0.184 4.744 4.556 0.006 0.000 0.258 1249 H C 0.104 175.481 175.328 0.082 0.000 1.165 1249 H CA 0.194 56.293 56.048 0.084 0.000 1.006 1249 H CB -0.157 29.652 29.762 0.079 0.000 1.743 1249 H HN 0.535 nan 8.280 nan 0.000 0.609 1250 S N 0.874 116.658 115.700 0.140 0.000 2.549 1250 S HA 0.336 4.810 4.470 0.007 0.000 0.283 1250 S C 0.416 175.060 174.600 0.074 0.000 1.320 1250 S CA -0.462 57.821 58.200 0.138 0.000 1.058 1250 S CB 1.762 65.084 63.200 0.204 0.000 0.882 1250 S HN 0.027 nan 8.310 nan 0.000 0.498 1251 V N 2.979 122.911 119.914 0.030 0.000 2.577 1251 V HA 0.414 4.538 4.120 0.007 0.000 0.303 1251 V C -0.747 175.292 176.094 -0.093 0.000 1.042 1251 V CA -0.756 61.441 62.300 -0.172 0.000 0.872 1251 V CB 1.870 33.587 31.823 -0.176 0.000 0.998 1251 V HN 0.924 nan 8.190 nan 0.000 0.423 1252 E N 3.528 123.633 120.200 -0.158 0.000 2.191 1252 E HA 0.842 5.196 4.350 0.007 0.000 0.278 1252 E C -0.222 176.343 176.600 -0.058 0.000 0.972 1252 E CA -0.430 55.964 56.400 -0.011 0.000 0.804 1252 E CB 2.428 32.166 29.700 0.063 0.000 1.110 1252 E HN 0.823 nan 8.360 nan 0.000 0.394 1253 A N 2.379 125.248 122.820 0.081 0.000 2.606 1253 A HA 0.746 5.070 4.320 0.007 0.000 0.293 1253 A C -1.482 176.238 177.584 0.227 0.000 1.082 1253 A CA -0.611 51.541 52.037 0.191 0.000 0.685 1253 A CB 1.411 20.561 19.000 0.251 0.000 1.284 1253 A HN 0.435 nan 8.150 nan 0.000 0.408 1254 I N 0.047 120.804 120.570 0.312 0.000 2.722 1254 I HA 0.482 4.656 4.170 0.007 0.000 0.292 1254 I C -0.452 175.948 176.117 0.472 0.000 1.267 1254 I CA -0.216 61.291 61.300 0.344 0.000 1.036 1254 I CB 2.027 40.208 38.000 0.301 0.000 1.281 1254 I HN 0.770 nan 8.210 nan 0.000 0.423 1255 R N 5.946 126.710 120.500 0.440 0.000 2.490 1255 R HA 0.711 5.055 4.340 0.007 0.000 0.278 1255 R C -1.267 175.411 176.300 0.630 0.000 1.069 1255 R CA -0.205 56.188 56.100 0.489 0.000 1.080 1255 R CB 0.943 31.484 30.300 0.402 0.000 1.030 1255 R HN 0.565 nan 8.270 nan 0.000 0.491 1256 F N -1.902 118.250 119.950 0.338 0.000 2.686 1256 F HA 0.623 5.154 4.527 0.006 0.000 0.311 1256 F C -1.087 174.409 175.800 -0.506 0.000 1.128 1256 F CA -0.952 56.962 58.000 -0.143 0.000 0.946 1256 F CB 1.891 40.762 39.000 -0.216 0.000 1.336 1256 F HN 0.375 nan 8.300 nan 0.000 0.457 1257 S N 1.143 116.330 115.700 -0.855 0.000 2.536 1257 S HA 0.863 5.337 4.470 0.007 0.000 0.271 1257 S C -1.403 172.881 174.600 -0.527 0.000 1.134 1257 S CA -0.083 57.567 58.200 -0.916 0.000 0.897 1257 S CB 1.434 63.508 63.200 -1.876 0.000 1.094 1257 S HN 1.477 nan 8.310 nan 0.000 0.473 1258 A N 2.152 124.721 122.820 -0.418 0.000 2.340 1258 A HA 0.609 4.933 4.320 0.007 0.000 0.331 1258 A C 0.402 177.728 177.584 -0.429 0.000 1.140 1258 A CA -0.439 51.219 52.037 -0.631 0.000 0.801 1258 A CB 0.751 19.253 19.000 -0.831 0.000 1.234 1258 A HN 0.904 nan 8.150 nan 0.000 0.469 1259 D N 0.544 120.700 120.400 -0.407 0.000 2.328 1259 D HA 0.085 4.729 4.640 0.007 0.000 0.226 1259 D C -0.077 176.102 176.300 -0.201 0.000 1.066 1259 D CA 0.503 54.359 54.000 -0.240 0.000 0.861 1259 D CB -0.004 40.689 40.800 -0.179 0.000 0.912 1259 D HN 0.203 nan 8.370 nan 0.000 0.521 1260 T N 0.189 114.592 114.554 -0.252 0.000 2.933 1260 T HA 0.198 4.552 4.350 0.007 0.000 0.305 1260 T C -1.115 173.474 174.700 -0.184 0.000 1.092 1260 T CA -0.846 61.141 62.100 -0.188 0.000 1.008 1260 T CB 1.998 70.755 68.868 -0.185 0.000 1.102 1260 T HN -0.161 nan 8.240 nan 0.000 0.469 1261 D N 2.686 123.006 120.400 -0.133 0.000 2.493 1261 D HA 0.328 4.972 4.640 0.007 0.000 0.240 1261 D C 0.296 176.542 176.300 -0.090 0.000 1.142 1261 D CA 0.342 54.269 54.000 -0.122 0.000 0.872 1261 D CB 0.256 40.992 40.800 -0.106 0.000 1.173 1261 D HN 0.554 nan 8.370 nan 0.000 0.467 1262 I N -1.949 118.572 120.570 -0.082 0.000 2.969 1262 I HA 0.456 4.630 4.170 0.007 0.000 0.307 1262 I C -1.118 175.006 176.117 0.012 0.000 1.149 1262 I CA -1.252 60.051 61.300 0.006 0.000 1.008 1262 I CB 1.708 39.713 38.000 0.009 0.000 1.232 1262 I HN 0.015 nan 8.210 nan 0.000 0.435 1263 L N 4.597 125.865 121.223 0.076 0.000 2.259 1263 L HA 0.384 4.728 4.340 0.007 0.000 0.288 1263 L C -0.528 176.395 176.870 0.089 0.000 1.051 1263 L CA -0.613 54.254 54.840 0.044 0.000 0.824 1263 L CB 1.336 43.418 42.059 0.039 0.000 1.206 1263 L HN 0.481 nan 8.230 nan 0.000 0.429 1264 L N 3.230 124.479 121.223 0.043 0.000 2.278 1264 L HA 0.380 4.724 4.340 0.007 0.000 0.287 1264 L C 1.050 177.977 176.870 0.095 0.000 1.072 1264 L CA 0.467 55.357 54.840 0.084 0.000 0.819 1264 L CB 1.305 43.397 42.059 0.055 0.000 1.176 1264 L HN 0.564 nan 8.230 nan 0.000 0.435 1265 G N 2.846 111.687 108.800 0.068 0.000 2.595 1265 G HA2 0.493 4.457 3.960 0.007 0.000 0.213 1265 G HA3 0.493 4.457 3.960 0.007 0.000 0.213 1265 G C 0.443 175.372 174.900 0.048 0.000 1.141 1265 G CA 0.589 45.706 45.100 0.028 0.000 0.806 1265 G HN 1.000 nan 8.290 nan 0.000 0.530 1266 G N -1.163 107.621 108.800 -0.026 0.000 2.340 1266 G HA2 0.461 4.425 3.960 0.007 0.000 0.299 1266 G HA3 0.461 4.425 3.960 0.007 0.000 0.299 1266 G C -2.013 172.732 174.900 -0.259 0.000 1.291 1266 G CA -0.935 43.990 45.100 -0.291 0.000 0.841 1266 G HN 0.257 nan 8.290 nan 0.000 0.500 1267 L N 0.167 121.170 121.223 -0.367 0.000 2.381 1267 L HA 0.703 5.047 4.340 0.007 0.000 0.268 1267 L C 0.658 177.345 176.870 -0.304 0.000 0.997 1267 L CA -0.995 53.686 54.840 -0.265 0.000 0.818 1267 L CB 2.350 44.292 42.059 -0.195 0.000 1.310 1267 L HN 0.803 nan 8.230 nan 0.000 0.416 1268 G N 2.980 111.613 108.800 -0.278 0.000 2.338 1268 G HA2 0.644 4.608 3.960 0.007 0.000 0.298 1268 G HA3 0.644 4.608 3.960 0.007 0.000 0.298 1268 G C -0.762 173.950 174.900 -0.314 0.000 1.140 1268 G CA -0.353 44.569 45.100 -0.297 0.000 0.860 1268 G HN 0.364 nan 8.290 nan 0.000 0.470 1269 L N 1.502 122.544 121.223 -0.301 0.000 2.362 1269 L HA 0.490 4.834 4.340 0.007 0.000 0.271 1269 L C -0.536 176.212 176.870 -0.203 0.000 1.002 1269 L CA -0.934 53.745 54.840 -0.269 0.000 0.818 1269 L CB 2.039 43.915 42.059 -0.304 0.000 1.298 1269 L HN 0.346 nan 8.230 nan 0.000 0.420 1270 F N 0.518 120.447 119.950 -0.035 0.000 2.410 1270 F HA 0.520 5.051 4.527 0.007 0.000 0.334 1270 F C 1.057 176.811 175.800 -0.077 0.000 1.134 1270 F CA 0.418 58.399 58.000 -0.033 0.000 1.227 1270 F CB 1.123 40.082 39.000 -0.068 0.000 1.194 1270 F HN 0.549 nan 8.300 nan 0.000 0.571 1271 G N -0.370 108.492 108.800 0.103 0.000 3.481 1271 G HA2 0.450 4.414 3.960 0.007 0.000 0.180 1271 G HA3 0.450 4.414 3.960 0.007 0.000 0.180 1271 G C 0.740 175.636 174.900 -0.005 0.000 1.345 1271 G CA 0.219 45.070 45.100 -0.414 0.000 1.104 1271 G HN 1.272 nan 8.290 nan 0.000 0.749 1272 G N -0.546 108.374 108.800 0.199 0.000 2.217 1272 G HA2 -0.227 3.737 3.960 0.007 0.000 0.246 1272 G HA3 -0.227 3.737 3.960 0.007 0.000 0.246 1272 G C 0.791 175.802 174.900 0.185 0.000 0.990 1272 G CA 0.813 46.021 45.100 0.181 0.000 0.627 1272 G HN 0.794 nan 8.290 nan 0.000 0.522 1273 R N -0.156 120.521 120.500 0.295 0.000 2.637 1273 R HA 0.531 4.875 4.340 0.007 0.000 0.446 1273 R C 0.798 177.153 176.300 0.091 0.000 1.024 1273 R CA 0.361 56.570 56.100 0.182 0.000 1.080 1273 R CB 0.982 31.387 30.300 0.174 0.000 1.421 1273 R HN 1.305 nan 8.270 nan 0.000 0.593 1274 G N 0.604 109.423 108.800 0.030 0.000 2.288 1274 G HA2 -0.084 3.880 3.960 0.007 0.000 0.227 1274 G HA3 -0.084 3.880 3.960 0.007 0.000 0.227 1274 G C -1.671 172.980 174.900 -0.414 0.000 1.339 1274 G CA -0.853 44.115 45.100 -0.220 0.000 1.057 1274 G HN -0.007 nan 8.290 nan 0.000 0.470 1275 E N 0.141 119.970 120.200 -0.619 0.000 2.166 1275 E HA 0.685 5.039 4.350 0.007 0.000 0.275 1275 E C -1.305 174.759 176.600 -0.893 0.000 0.941 1275 E CA -0.260 55.801 56.400 -0.565 0.000 0.784 1275 E CB 1.719 31.231 29.700 -0.314 0.000 1.115 1275 E HN 0.429 nan 8.360 nan 0.000 0.399 1276 Y N -0.408 119.594 120.300 -0.497 0.000 2.633 1276 Y HA 0.494 5.048 4.550 0.006 0.000 0.339 1276 Y C 0.695 176.317 175.900 -0.463 0.000 1.045 1276 Y CA -0.854 56.897 58.100 -0.581 0.000 1.098 1276 Y CB 1.966 39.808 38.460 -1.030 0.000 1.296 1276 Y HN 0.370 nan 8.280 nan 0.000 0.494 1277 T N -0.978 113.528 114.554 -0.079 0.000 2.906 1277 T HA 0.960 5.314 4.350 0.007 0.000 0.295 1277 T C -1.059 173.755 174.700 0.189 0.000 1.075 1277 T CA -0.751 61.385 62.100 0.060 0.000 1.005 1277 T CB 1.876 70.758 68.868 0.023 0.000 1.136 1277 T HN 1.080 nan 8.240 nan 0.000 0.498 1278 A N 1.471 124.427 122.820 0.227 0.000 2.574 1278 A HA 0.781 5.105 4.320 0.007 0.000 0.297 1278 A C -1.070 176.588 177.584 0.123 0.000 1.062 1278 A CA -1.007 51.120 52.037 0.150 0.000 0.686 1278 A CB 1.774 20.846 19.000 0.121 0.000 1.285 1278 A HN 0.992 nan 8.150 nan 0.000 0.403 1279 K N 1.836 122.329 120.400 0.156 0.000 2.244 1279 K HA 0.731 5.055 4.320 0.007 0.000 0.260 1279 K C -0.892 175.905 176.600 0.327 0.000 0.951 1279 K CA -0.563 55.865 56.287 0.235 0.000 0.826 1279 K CB 0.959 33.657 32.500 0.330 0.000 1.108 1279 K HN 0.763 nan 8.250 nan 0.000 0.433 1280 I N -0.151 120.578 120.570 0.265 0.000 2.693 1280 I HA 0.580 4.754 4.170 0.007 0.000 0.303 1280 I C -1.105 175.279 176.117 0.445 0.000 1.025 1280 I CA -0.918 60.587 61.300 0.342 0.000 1.086 1280 I CB 1.997 39.981 38.000 -0.027 0.000 1.268 1280 I HN 0.454 nan 8.210 nan 0.000 0.440 1281 K N 3.607 124.350 120.400 0.572 0.000 2.512 1281 K HA 0.683 5.007 4.320 0.007 0.000 0.263 1281 K C -1.858 174.937 176.600 0.324 0.000 0.966 1281 K CA -0.882 55.541 56.287 0.227 0.000 0.851 1281 K CB 2.973 35.212 32.500 -0.436 0.000 1.395 1281 K HN 0.538 nan 8.250 nan 0.000 0.440 1282 L N 2.151 123.330 121.223 -0.074 0.000 2.381 1282 L HA 0.562 4.906 4.340 0.007 0.000 0.274 1282 L C -1.846 174.897 176.870 -0.211 0.000 0.988 1282 L CA -0.218 54.612 54.840 -0.016 0.000 0.824 1282 L CB 0.895 42.791 42.059 -0.272 0.000 1.263 1282 L HN 0.496 nan 8.230 nan 0.000 0.410 1283 F N 2.549 122.588 119.950 0.147 0.000 2.480 1283 F HA 0.507 5.040 4.527 0.009 0.000 0.329 1283 F C 0.251 176.161 175.800 0.183 0.000 1.091 1283 F CA -0.551 57.515 58.000 0.110 0.000 0.972 1283 F CB 1.777 40.822 39.000 0.074 0.000 1.150 1283 F HN 0.479 nan 8.300 nan 0.000 0.467 1284 E N 3.160 123.544 120.200 0.307 0.000 2.197 1284 E HA 0.351 4.705 4.350 0.007 0.000 0.281 1284 E C -0.371 176.231 176.600 0.003 0.000 0.995 1284 E CA -0.243 56.235 56.400 0.131 0.000 0.808 1284 E CB 0.975 30.789 29.700 0.190 0.000 1.093 1284 E HN 0.798 nan 8.360 nan 0.000 0.394 1285 L N 3.561 124.684 121.223 -0.166 0.000 2.500 1285 L HA 0.388 4.732 4.340 0.007 0.000 0.219 1285 L C 1.125 177.826 176.870 -0.282 0.000 1.057 1285 L CA 0.535 55.284 54.840 -0.153 0.000 0.854 1285 L CB 0.060 42.061 42.059 -0.096 0.000 1.078 1285 L HN 0.896 nan 8.230 nan 0.000 0.480 1286 G N 0.402 108.935 108.800 -0.444 0.000 2.549 1286 G HA2 -0.163 3.801 3.960 0.007 0.000 0.404 1286 G HA3 -0.163 3.801 3.960 0.007 0.000 0.404 1286 G C -2.399 172.076 174.900 -0.709 0.000 1.292 1286 G CA -0.238 44.345 45.100 -0.861 0.000 0.935 1286 G HN -0.073 nan 8.290 nan 0.000 0.512 1287 P HA 0.072 nan 4.420 nan 0.000 0.223 1287 P C 0.535 177.750 177.300 -0.141 0.000 1.151 1287 P CA 1.663 64.497 63.100 -0.443 0.000 0.787 1287 P CB 0.055 31.509 31.700 -0.410 0.000 0.788 1288 D N -0.827 119.444 120.400 -0.216 0.000 2.340 1288 D HA 0.103 4.747 4.640 0.007 0.000 0.217 1288 D C 1.967 178.107 176.300 -0.268 0.000 1.081 1288 D CA 0.291 54.192 54.000 -0.164 0.000 0.842 1288 D CB -0.716 40.043 40.800 -0.068 0.000 0.934 1288 D HN 0.154 nan 8.370 nan 0.000 0.511 1289 G N 0.484 109.098 108.800 -0.310 0.000 2.598 1289 G HA2 -0.070 3.893 3.960 0.007 0.000 0.215 1289 G HA3 -0.070 3.893 3.960 0.007 0.000 0.215 1289 G C 1.546 175.977 174.900 -0.782 0.000 1.131 1289 G CA 0.547 45.433 45.100 -0.357 0.000 0.785 1289 G HN 0.357 nan 8.290 nan 0.000 0.539 1290 G N 0.273 108.130 108.800 -1.571 0.000 2.464 1290 G HA2 0.013 3.977 3.960 0.007 0.000 0.217 1290 G HA3 0.013 3.977 3.960 0.007 0.000 0.217 1290 G C 1.218 175.579 174.900 -0.898 0.000 1.138 1290 G CA 0.917 44.883 45.100 -1.890 0.000 0.793 1290 G HN 0.330 nan 8.290 nan 0.000 0.539 1291 D N -0.906 119.069 120.400 -0.708 0.000 2.380 1291 D HA 0.142 4.786 4.640 0.007 0.000 0.212 1291 D C 0.084 175.863 176.300 -0.870 0.000 1.021 1291 D CA 0.354 53.920 54.000 -0.722 0.000 0.884 1291 D CB 0.321 40.667 40.800 -0.757 0.000 1.001 1291 D HN 0.287 nan 8.370 nan 0.000 0.506 1292 H N 0.745 119.664 119.070 -0.252 0.000 3.177 1292 H HA 0.274 4.834 4.556 0.006 0.000 0.314 1292 H C -0.650 174.567 175.328 -0.185 0.000 1.059 1292 H CA -0.309 55.629 56.048 -0.184 0.000 1.515 1292 H CB 0.497 30.167 29.762 -0.152 0.000 1.672 1292 H HN 0.022 nan 8.280 nan 0.000 0.514 1293 E N 2.812 122.968 120.200 -0.073 0.000 2.003 1293 E HA 0.126 4.480 4.350 0.007 0.000 0.279 1293 E C 0.631 177.201 176.600 -0.051 0.000 1.132 1293 E CA -0.262 56.091 56.400 -0.078 0.000 0.888 1293 E CB 0.903 30.564 29.700 -0.066 0.000 1.056 1293 E HN 0.577 nan 8.360 nan 0.000 0.399 1294 T N -0.535 113.984 114.554 -0.058 0.000 2.814 1294 T HA 0.101 4.455 4.350 0.007 0.000 0.284 1294 T C 0.728 175.389 174.700 -0.064 0.000 0.998 1294 T CA -0.741 61.326 62.100 -0.055 0.000 0.935 1294 T CB 0.810 69.643 68.868 -0.060 0.000 1.167 1294 T HN 0.153 nan 8.240 nan 0.000 0.545 1295 D N 0.150 120.514 120.400 -0.061 0.000 2.347 1295 D HA 0.243 4.887 4.640 0.007 0.000 0.215 1295 D C 1.325 177.564 176.300 -0.101 0.000 0.976 1295 D CA 1.316 55.261 54.000 -0.092 0.000 0.884 1295 D CB -0.692 40.072 40.800 -0.061 0.000 0.915 1295 D HN 1.038 nan 8.370 nan 0.000 0.526 1296 G N 0.807 109.592 108.800 -0.025 0.000 2.829 1296 G HA2 -0.186 3.778 3.960 0.007 0.000 0.628 1296 G HA3 -0.186 3.778 3.960 0.007 0.000 0.628 1296 G C -1.113 173.887 174.900 0.167 0.000 1.412 1296 G CA -0.685 44.453 45.100 0.063 0.000 0.864 1296 G HN 0.054 nan 8.290 nan 0.000 0.544 1297 D N -0.176 120.346 120.400 0.205 0.000 2.391 1297 D HA 0.463 5.107 4.640 0.007 0.000 0.245 1297 D C 0.246 176.641 176.300 0.157 0.000 1.069 1297 D CA -0.531 53.570 54.000 0.167 0.000 0.831 1297 D CB 1.979 42.834 40.800 0.092 0.000 1.204 1297 D HN 0.511 nan 8.370 nan 0.000 0.503 1298 L N 2.743 123.990 121.223 0.040 0.000 2.477 1298 L HA 0.084 4.428 4.340 0.007 0.000 0.272 1298 L C 0.488 177.245 176.870 -0.189 0.000 1.157 1298 L CA 0.474 55.141 54.840 -0.287 0.000 0.889 1298 L CB 0.195 42.053 42.059 -0.336 0.000 1.158 1298 L HN 0.466 nan 8.230 nan 0.000 0.473 1299 L N 4.909 125.995 121.223 -0.228 0.000 2.470 1299 L HA 0.501 4.845 4.340 0.007 0.000 0.219 1299 L C 0.523 177.253 176.870 -0.232 0.000 1.071 1299 L CA 0.375 55.118 54.840 -0.162 0.000 0.850 1299 L CB -0.044 41.955 42.059 -0.101 0.000 1.040 1299 L HN 0.780 nan 8.230 nan 0.000 0.475 1300 A N 0.780 123.408 122.820 -0.320 0.000 2.589 1300 A HA 0.633 4.957 4.320 0.007 0.000 0.296 1300 A C -1.386 176.096 177.584 -0.171 0.000 1.062 1300 A CA -0.460 51.403 52.037 -0.291 0.000 0.686 1300 A CB 1.467 20.105 19.000 -0.605 0.000 1.282 1300 A HN 0.145 nan 8.150 nan 0.000 0.404 1301 E N -0.052 120.144 120.200 -0.006 0.000 2.372 1301 E HA 0.704 5.058 4.350 0.007 0.000 0.279 1301 E C -0.646 176.039 176.600 0.140 0.000 0.946 1301 E CA -0.574 55.866 56.400 0.068 0.000 0.769 1301 E CB 1.827 31.486 29.700 -0.069 0.000 1.230 1301 E HN 0.832 nan 8.360 nan 0.000 0.442 1302 T N -0.587 114.059 114.554 0.154 0.000 2.949 1302 T HA 0.414 4.768 4.350 0.007 0.000 0.287 1302 T C -0.173 174.584 174.700 0.095 0.000 1.034 1302 T CA -0.855 61.311 62.100 0.110 0.000 1.018 1302 T CB 1.297 70.210 68.868 0.074 0.000 1.135 1302 T HN 0.396 nan 8.240 nan 0.000 0.532 1303 D N 0.455 120.902 120.400 0.078 0.000 2.377 1303 D HA 0.315 4.959 4.640 0.007 0.000 0.245 1303 D C 0.188 176.542 176.300 0.090 0.000 1.196 1303 D CA -0.456 53.591 54.000 0.078 0.000 0.962 1303 D CB 0.870 41.707 40.800 0.061 0.000 1.127 1303 D HN 0.408 nan 8.370 nan 0.000 0.471 1304 V N 1.482 121.451 119.914 0.091 0.000 2.529 1304 V HA 0.091 4.215 4.120 0.007 0.000 0.292 1304 V C 0.392 176.531 176.094 0.075 0.000 1.028 1304 V CA 0.230 62.585 62.300 0.092 0.000 1.074 1304 V CB -0.104 31.769 31.823 0.083 0.000 0.958 1304 V HN 0.220 nan 8.190 nan 0.000 0.481 1305 L N 4.444 125.718 121.223 0.086 0.000 2.410 1305 L HA 0.724 5.068 4.340 0.007 0.000 0.270 1305 L C 0.291 177.218 176.870 0.095 0.000 0.983 1305 L CA -0.614 54.274 54.840 0.080 0.000 0.822 1305 L CB 1.898 44.009 42.059 0.086 0.000 1.285 1305 L HN 0.707 nan 8.230 nan 0.000 0.409 1306 A N 2.966 125.815 122.820 0.048 0.000 2.425 1306 A HA 0.575 4.899 4.320 0.007 0.000 0.249 1306 A C -0.997 176.586 177.584 -0.002 0.000 1.084 1306 A CA 0.173 52.211 52.037 0.002 0.000 0.781 1306 A CB 0.148 19.127 19.000 -0.035 0.000 1.019 1306 A HN 0.708 nan 8.150 nan 0.000 0.490 1307 Y N -0.270 119.893 120.300 -0.228 0.000 2.638 1307 Y HA 0.695 5.248 4.550 0.006 0.000 0.335 1307 Y C -1.103 174.669 175.900 -0.213 0.000 1.155 1307 Y CA -1.115 56.705 58.100 -0.466 0.000 1.046 1307 Y CB 1.352 39.113 38.460 -1.164 0.000 1.303 1307 Y HN 0.727 nan 8.280 nan 0.000 0.460 1308 D N 0.394 120.720 120.400 -0.123 0.000 2.626 1308 D HA 0.709 5.353 4.640 0.007 0.000 0.278 1308 D C -1.023 175.394 176.300 0.194 0.000 1.211 1308 D CA -0.365 53.650 54.000 0.024 0.000 0.903 1308 D CB 1.747 42.547 40.800 0.001 0.000 1.408 1308 D HN 1.300 nan 8.370 nan 0.000 0.454 1309 C N -2.010 117.418 119.300 0.214 0.000 3.306 1309 C HA 0.962 5.426 4.460 0.007 0.000 0.335 1309 C C -0.058 175.028 174.990 0.160 0.000 1.382 1309 C CA -0.781 58.370 59.018 0.220 0.000 1.254 1309 C CB 0.753 28.663 27.740 0.284 0.000 1.555 1309 C HN 1.020 nan 8.230 nan 0.000 0.463 1310 A N 0.967 123.864 122.820 0.129 0.000 2.425 1310 A HA 0.640 4.964 4.320 0.007 0.000 0.242 1310 A C 0.851 178.494 177.584 0.099 0.000 1.077 1310 A CA 0.499 52.593 52.037 0.095 0.000 0.781 1310 A CB -0.320 18.723 19.000 0.071 0.000 1.020 1310 A HN 2.645 nan 8.150 nan 0.000 0.494 1311 A N 1.254 124.118 122.820 0.074 0.000 2.584 1311 A HA 0.362 4.686 4.320 0.007 0.000 0.239 1311 A C 1.261 178.876 177.584 0.052 0.000 1.043 1311 A CA 0.936 53.008 52.037 0.057 0.000 0.756 1311 A CB -0.436 18.580 19.000 0.026 0.000 0.963 1311 A HN 1.275 nan 8.150 nan 0.000 0.511 1312 R N -0.805 119.729 120.500 0.057 0.000 3.749 1312 R HA -0.132 4.212 4.340 0.007 0.000 0.476 1312 R C 0.062 176.449 176.300 0.145 0.000 0.814 1312 R CA 1.677 57.816 56.100 0.064 0.000 1.494 1312 R CB -1.346 28.955 30.300 0.003 0.000 2.164 1312 R HN 0.828 nan 8.270 nan 0.000 0.473 1313 E N 1.573 121.859 120.200 0.143 0.000 2.330 1313 E HA 0.402 4.756 4.350 0.007 0.000 0.256 1313 E C -0.289 176.401 176.600 0.149 0.000 1.146 1313 E CA -0.392 56.084 56.400 0.126 0.000 0.945 1313 E CB 0.729 30.487 29.700 0.096 0.000 1.182 1313 E HN -0.045 nan 8.360 nan 0.000 0.480 1314 K N 0.116 120.549 120.400 0.054 0.000 2.259 1314 K HA 0.303 4.627 4.320 0.007 0.000 0.249 1314 K C -1.035 175.578 176.600 0.021 0.000 0.942 1314 K CA -0.715 55.552 56.287 -0.033 0.000 0.816 1314 K CB 1.144 33.530 32.500 -0.189 0.000 1.155 1314 K HN 0.367 nan 8.250 nan 0.000 0.428 1315 Y N 1.466 121.703 120.300 -0.106 0.000 2.320 1315 Y HA 0.585 5.138 4.550 0.005 0.000 0.334 1315 Y C -0.205 175.565 175.900 -0.217 0.000 1.055 1315 Y CA -0.705 57.323 58.100 -0.120 0.000 1.143 1315 Y CB 0.718 39.103 38.460 -0.125 0.000 1.193 1315 Y HN 0.747 nan 8.280 nan 0.000 0.477 1320 D N 0.278 120.795 120.400 0.195 0.000 2.149 1320 D HA -0.070 4.574 4.640 0.007 0.000 0.198 1320 D C 0.163 176.508 176.300 0.075 0.000 0.990 1320 D CA 1.718 55.776 54.000 0.097 0.000 0.839 1320 D CB 0.288 41.133 40.800 0.075 0.000 0.948 1320 D HN 0.314 nan 8.370 nan 0.000 0.460 1321 E N -0.175 120.075 120.200 0.084 0.000 2.340 1321 E HA 0.324 4.678 4.350 0.007 0.000 0.273 1321 E C -2.443 174.181 176.600 0.040 0.000 0.891 1321 E CA -1.869 54.556 56.400 0.042 0.000 0.757 1321 E CB 2.341 32.045 29.700 0.007 0.000 1.231 1321 E HN -0.042 nan 8.360 nan 0.000 0.439 1322 P HA 0.170 nan 4.420 nan 0.000 0.272 1322 P C -0.412 176.856 177.300 -0.054 0.000 1.223 1322 P CA -0.335 62.770 63.100 0.008 0.000 0.784 1322 P CB 0.687 32.395 31.700 0.012 0.000 0.923 1323 V N 2.936 122.791 119.914 -0.098 0.000 2.487 1323 V HA 0.178 4.302 4.120 0.007 0.000 0.298 1323 V C 0.212 176.229 176.094 -0.127 0.000 1.028 1323 V CA -0.930 61.283 62.300 -0.145 0.000 0.860 1323 V CB 1.578 33.251 31.823 -0.250 0.000 0.991 1323 V HN 0.404 nan 8.190 nan 0.000 0.427 1324 L N 6.638 127.793 121.223 -0.113 0.000 2.369 1324 L HA 0.419 4.763 4.340 0.007 0.000 0.279 1324 L C -0.377 176.393 176.870 -0.167 0.000 1.108 1324 L CA 0.638 55.409 54.840 -0.115 0.000 0.852 1324 L CB 0.101 42.103 42.059 -0.096 0.000 1.169 1324 L HN 0.499 nan 8.230 nan 0.000 0.452 1325 L N 4.649 125.751 121.223 -0.203 0.000 2.343 1325 L HA 0.473 4.817 4.340 0.007 0.000 0.275 1325 L C 0.044 176.812 176.870 -0.170 0.000 1.056 1325 L CA -0.603 54.071 54.840 -0.276 0.000 0.804 1325 L CB 1.375 43.175 42.059 -0.432 0.000 1.203 1325 L HN 0.618 nan 8.230 nan 0.000 0.440 1326 Q N 1.728 121.449 119.800 -0.131 0.000 2.257 1326 Q HA 0.505 4.849 4.340 0.007 0.000 0.255 1326 Q C -0.322 175.578 176.000 -0.168 0.000 0.920 1326 Q CA -0.719 54.887 55.803 -0.328 0.000 0.927 1326 Q CB 1.787 29.957 28.738 -0.945 0.000 1.229 1326 Q HN 0.751 nan 8.270 nan 0.000 0.433 1327 A N 2.814 125.536 122.820 -0.163 0.000 2.567 1327 A HA 0.347 4.671 4.320 0.007 0.000 0.240 1327 A C 1.207 178.792 177.584 0.001 0.000 1.053 1327 A CA 0.907 52.881 52.037 -0.105 0.000 0.755 1327 A CB -0.757 18.181 19.000 -0.103 0.000 0.978 1327 A HN 1.356 nan 8.150 nan 0.000 0.507 1328 G N 0.960 109.753 108.800 -0.011 0.000 2.205 1328 G HA2 -0.257 3.707 3.960 0.007 0.000 0.261 1328 G HA3 -0.257 3.707 3.960 0.007 0.000 0.261 1328 G C -0.011 175.010 174.900 0.203 0.000 0.980 1328 G CA 0.521 45.663 45.100 0.070 0.000 0.632 1328 G HN 0.781 nan 8.290 nan 0.000 0.533 1329 W N -0.107 121.113 121.300 -0.134 0.000 2.303 1329 W HA 0.737 5.401 4.660 0.006 0.000 0.334 1329 W C 0.096 176.361 176.519 -0.424 0.000 1.197 1329 W CA -1.295 55.942 57.345 -0.180 0.000 1.262 1329 W CB 0.338 29.684 29.460 -0.190 0.000 1.153 1329 W HN 0.091 nan 8.180 nan 0.000 0.596 1330 W N 1.967 123.054 121.300 -0.356 0.000 2.551 1330 W HA 0.480 5.144 4.660 0.006 0.000 0.330 1330 W C -0.907 175.139 176.519 -0.788 0.000 1.063 1330 W CA -0.559 56.532 57.345 -0.425 0.000 1.222 1330 W CB 0.680 29.974 29.460 -0.277 0.000 1.349 1330 W HN 0.088 nan 8.180 nan 0.000 0.536 1331 Y N 0.327 120.476 120.300 -0.251 0.000 2.609 1331 Y HA 0.652 5.206 4.550 0.006 0.000 0.342 1331 Y C -0.450 175.388 175.900 -0.103 0.000 1.058 1331 Y CA -1.547 56.388 58.100 -0.276 0.000 1.055 1331 Y CB 1.429 39.523 38.460 -0.611 0.000 1.292 1331 Y HN -0.073 nan 8.280 nan 0.000 0.476 1332 V N 1.779 121.900 119.914 0.346 0.000 2.409 1332 V HA 0.739 4.863 4.120 0.007 0.000 0.291 1332 V C -0.289 176.208 176.094 0.672 0.000 1.020 1332 V CA -0.981 61.607 62.300 0.481 0.000 0.848 1332 V CB 1.135 33.202 31.823 0.406 0.000 0.990 1332 V HN 0.847 nan 8.190 nan 0.000 0.430 1333 A N 4.916 128.180 122.820 0.740 0.000 2.301 1333 A HA 0.724 5.048 4.320 0.007 0.000 0.298 1333 A C -1.079 176.869 177.584 0.607 0.000 1.185 1333 A CA -0.366 52.063 52.037 0.654 0.000 0.830 1333 A CB 0.407 19.699 19.000 0.486 0.000 1.112 1333 A HN 1.018 nan 8.150 nan 0.000 0.508 1334 W N 2.020 123.539 121.300 0.365 0.000 2.998 1334 W HA 0.603 5.268 4.660 0.008 0.000 0.335 1334 W C -0.729 175.931 176.519 0.236 0.000 1.110 1334 W CA -0.099 57.442 57.345 0.327 0.000 1.230 1334 W CB 1.842 31.587 29.460 0.474 0.000 1.405 1334 W HN 0.970 nan 8.180 nan 0.000 0.493 1335 A N 5.074 127.866 122.820 -0.046 0.000 2.459 1335 A HA 0.651 4.975 4.320 0.007 0.000 0.296 1335 A C -1.730 175.552 177.584 -0.503 0.000 1.039 1335 A CA -0.935 51.033 52.037 -0.115 0.000 0.698 1335 A CB 1.750 20.738 19.000 -0.020 0.000 1.261 1335 A HN 0.703 nan 8.150 nan 0.000 0.405 1336 R N 2.470 122.720 120.500 -0.417 0.000 2.239 1336 R HA 0.582 4.926 4.340 0.007 0.000 0.332 1336 R C -1.438 174.811 176.300 -0.085 0.000 0.988 1336 R CA -0.168 55.758 56.100 -0.291 0.000 0.859 1336 R CB 0.823 31.022 30.300 -0.168 0.000 1.148 1336 R HN 0.503 nan 8.270 nan 0.000 0.482 1337 V N 3.132 122.981 119.914 -0.108 0.000 2.483 1337 V HA 0.464 4.588 4.120 0.007 0.000 0.295 1337 V C -0.254 175.663 176.094 -0.296 0.000 1.035 1337 V CA -0.479 61.694 62.300 -0.211 0.000 0.896 1337 V CB 1.938 33.511 31.823 -0.416 0.000 0.986 1337 V HN 0.781 nan 8.190 nan 0.000 0.447 1338 S N 1.839 117.414 115.700 -0.207 0.000 2.568 1338 S HA 0.988 5.462 4.470 0.007 0.000 0.293 1338 S C 0.145 174.692 174.600 -0.088 0.000 1.089 1338 S CA -0.015 58.112 58.200 -0.122 0.000 0.945 1338 S CB 1.983 65.160 63.200 -0.038 0.000 1.077 1338 S HN 1.481 nan 8.310 nan 0.000 0.485 1339 G N 1.837 110.638 108.800 0.002 0.000 2.357 1339 G HA2 0.263 4.227 3.960 0.007 0.000 0.289 1339 G HA3 0.263 4.227 3.960 0.007 0.000 0.289 1339 G C -3.429 171.544 174.900 0.123 0.000 1.302 1339 G CA -0.780 44.294 45.100 -0.042 0.000 0.936 1339 G HN 0.561 nan 8.290 nan 0.000 0.513 1340 P HA 0.415 nan 4.420 nan 0.000 0.297 1340 P C 0.744 178.243 177.300 0.333 0.000 1.303 1340 P CA 0.340 63.501 63.100 0.101 0.000 0.753 1340 P CB 0.288 31.964 31.700 -0.040 0.000 1.281 1341 S N -0.602 115.228 115.700 0.217 0.000 2.558 1341 S HA 0.257 4.731 4.470 0.007 0.000 0.287 1341 S C 0.451 175.276 174.600 0.375 0.000 1.321 1341 S CA -0.209 58.125 58.200 0.225 0.000 1.048 1341 S CB -0.704 62.554 63.200 0.097 0.000 0.844 1341 S HN 0.706 nan 8.310 nan 0.000 0.512 1342 S N 1.087 117.002 115.700 0.358 0.000 2.709 1342 S HA 0.541 5.015 4.470 0.007 0.000 0.302 1342 S C -0.950 173.706 174.600 0.094 0.000 1.127 1342 S CA -1.058 57.304 58.200 0.269 0.000 0.905 1342 S CB 0.806 64.139 63.200 0.222 0.000 1.151 1342 S HN 0.703 nan 8.310 nan 0.000 0.510 1343 D N 0.643 121.027 120.400 -0.027 0.000 2.364 1343 D HA 0.420 5.063 4.640 0.007 0.000 0.236 1343 D C 0.334 176.282 176.300 -0.586 0.000 1.221 1343 D CA 0.224 54.051 54.000 -0.289 0.000 0.891 1343 D CB 0.554 41.145 40.800 -0.349 0.000 1.190 1343 D HN 0.947 nan 8.370 nan 0.000 0.449 1344 C N -1.836 116.907 119.300 -0.928 0.000 3.318 1344 C HA 0.835 5.299 4.460 0.007 0.000 0.322 1344 C C 0.141 174.444 174.990 -1.145 0.000 1.398 1344 C CA -0.936 57.445 59.018 -1.062 0.000 1.339 1344 C CB 1.167 28.609 27.740 -0.496 0.000 1.668 1344 C HN 0.562 nan 8.230 nan 0.000 0.462 1345 G N 0.675 108.797 108.800 -1.130 0.000 2.412 1345 G HA2 0.744 4.708 3.960 0.007 0.000 0.318 1345 G HA3 0.744 4.708 3.960 0.007 0.000 0.318 1345 G C -0.407 173.899 174.900 -0.990 0.000 1.146 1345 G CA 0.300 44.532 45.100 -1.448 0.000 0.882 1345 G HN 1.925 nan 8.290 nan 0.000 0.501 1346 S N -1.057 114.362 115.700 -0.470 0.000 2.697 1346 S HA 0.479 4.953 4.470 0.007 0.000 0.289 1346 S C -0.184 174.554 174.600 0.230 0.000 1.149 1346 S CA -0.599 57.555 58.200 -0.077 0.000 0.850 1346 S CB 1.168 64.357 63.200 -0.018 0.000 1.151 1346 S HN 0.934 nan 8.310 nan 0.000 0.491 1347 H N -0.686 118.435 119.070 0.085 0.000 2.692 1347 H HA -0.066 4.494 4.556 0.006 0.000 0.316 1347 H C 0.775 176.215 175.328 0.186 0.000 1.176 1347 H CA 1.024 57.137 56.048 0.108 0.000 1.142 1347 H CB -1.708 28.089 29.762 0.059 0.000 1.475 1347 H HN 1.055 nan 8.280 nan 0.000 0.423 1348 G N 0.481 109.477 108.800 0.325 0.000 2.491 1348 G HA2 0.320 4.284 3.960 0.007 0.000 0.242 1348 G HA3 0.320 4.284 3.960 0.007 0.000 0.242 1348 G C -0.085 174.838 174.900 0.040 0.000 1.266 1348 G CA -0.669 44.519 45.100 0.147 0.000 0.844 1348 G HN 0.226 nan 8.290 nan 0.000 0.571 1349 Q N 0.052 119.824 119.800 -0.047 0.000 2.312 1349 Q HA 0.459 4.803 4.340 0.007 0.000 0.263 1349 Q C 0.928 177.013 176.000 0.141 0.000 0.995 1349 Q CA -0.531 55.304 55.803 0.054 0.000 0.853 1349 Q CB 1.917 30.695 28.738 0.066 0.000 1.300 1349 Q HN 0.538 nan 8.270 nan 0.000 0.448 1350 A N 1.662 124.587 122.820 0.175 0.000 2.066 1350 A HA 0.014 4.338 4.320 0.007 0.000 0.218 1350 A C 0.869 178.622 177.584 0.282 0.000 1.157 1350 A CA 1.024 53.204 52.037 0.239 0.000 0.670 1350 A CB 0.385 19.486 19.000 0.169 0.000 0.804 1350 A HN 0.464 nan 8.150 nan 0.000 0.453 1351 S N -0.663 115.180 115.700 0.239 0.000 2.546 1351 S HA 0.624 5.098 4.470 0.007 0.000 0.272 1351 S C -1.501 173.229 174.600 0.216 0.000 1.140 1351 S CA -0.571 57.758 58.200 0.215 0.000 0.920 1351 S CB 0.706 63.988 63.200 0.138 0.000 1.083 1351 S HN 0.130 nan 8.310 nan 0.000 0.476 1352 I N 3.682 124.405 120.570 0.255 0.000 2.499 1352 I HA 0.340 4.514 4.170 0.007 0.000 0.288 1352 I C -0.284 175.966 176.117 0.222 0.000 1.048 1352 I CA -0.395 61.038 61.300 0.221 0.000 1.062 1352 I CB 1.880 40.021 38.000 0.236 0.000 1.238 1352 I HN 0.562 nan 8.210 nan 0.000 0.426 1353 T N 4.639 119.288 114.554 0.158 0.000 2.743 1353 T HA 0.390 4.744 4.350 0.007 0.000 0.292 1353 T C 0.615 175.407 174.700 0.153 0.000 0.972 1353 T CA -0.474 61.713 62.100 0.145 0.000 0.967 1353 T CB 0.982 69.903 68.868 0.090 0.000 0.926 1353 T HN 0.706 nan 8.240 nan 0.000 0.459 1354 T N 0.711 115.391 114.554 0.209 0.000 2.788 1354 T HA 0.187 4.541 4.350 0.007 0.000 0.287 1354 T C 0.896 175.682 174.700 0.143 0.000 1.007 1354 T CA -0.807 61.411 62.100 0.196 0.000 1.005 1354 T CB 0.692 69.749 68.868 0.316 0.000 1.012 1354 T HN 0.316 nan 8.240 nan 0.000 0.530 1355 D N 0.908 121.381 120.400 0.121 0.000 2.178 1355 D HA -0.093 4.551 4.640 0.007 0.000 0.201 1355 D C 1.582 177.931 176.300 0.081 0.000 0.980 1355 D CA 1.344 55.394 54.000 0.082 0.000 0.842 1355 D CB -0.380 40.456 40.800 0.060 0.000 0.948 1355 D HN 0.837 nan 8.370 nan 0.000 0.472 1356 D N -1.024 119.443 120.400 0.112 0.000 2.363 1356 D HA 0.089 4.733 4.640 0.007 0.000 0.226 1356 D C 1.543 177.891 176.300 0.079 0.000 1.020 1356 D CA 0.831 54.890 54.000 0.098 0.000 0.892 1356 D CB -0.179 40.702 40.800 0.135 0.000 0.900 1356 D HN 0.230 nan 8.370 nan 0.000 0.531 1357 G N -0.793 108.053 108.800 0.078 0.000 2.194 1357 G HA2 -0.261 3.703 3.960 0.007 0.000 0.236 1357 G HA3 -0.261 3.703 3.960 0.007 0.000 0.236 1357 G C 0.204 175.115 174.900 0.019 0.000 0.987 1357 G CA 0.074 45.200 45.100 0.045 0.000 0.635 1357 G HN 0.388 nan 8.290 nan 0.000 0.520 1358 V N 2.023 121.951 119.914 0.024 0.000 2.637 1358 V HA 0.404 4.528 4.120 0.007 0.000 0.296 1358 V C 1.001 177.034 176.094 -0.102 0.000 1.046 1358 V CA 0.172 62.407 62.300 -0.108 0.000 1.066 1358 V CB 1.334 33.028 31.823 -0.214 0.000 0.968 1358 V HN 0.315 nan 8.190 nan 0.000 0.483 1359 I N 5.371 125.816 120.570 -0.208 0.000 2.321 1359 I HA 0.391 4.565 4.170 0.007 0.000 0.291 1359 I C -0.569 175.360 176.117 -0.313 0.000 0.998 1359 I CA -0.021 61.203 61.300 -0.127 0.000 1.227 1359 I CB 0.841 38.795 38.000 -0.076 0.000 1.368 1359 I HN 0.411 nan 8.210 nan 0.000 0.466 1360 F N 4.666 124.527 119.950 -0.148 0.000 2.421 1360 F HA 0.441 4.971 4.527 0.006 0.000 0.337 1360 F C 0.412 176.020 175.800 -0.320 0.000 1.105 1360 F CA -0.433 57.389 58.000 -0.297 0.000 1.049 1360 F CB 1.282 40.100 39.000 -0.304 0.000 1.139 1360 F HN 0.384 nan 8.300 nan 0.000 0.479 1361 Q N 2.797 122.402 119.800 -0.326 0.000 2.306 1361 Q HA 0.598 4.942 4.340 0.007 0.000 0.265 1361 Q C -1.586 174.160 176.000 -0.423 0.000 1.022 1361 Q CA -0.834 54.846 55.803 -0.206 0.000 0.853 1361 Q CB 2.589 31.287 28.738 -0.067 0.000 1.327 1361 Q HN 0.488 nan 8.270 nan 0.000 0.449 1362 F N 0.673 120.769 119.950 0.244 0.000 2.556 1362 F HA 0.541 5.072 4.527 0.006 0.000 0.314 1362 F C -0.135 175.847 175.800 0.304 0.000 1.106 1362 F CA -0.749 57.418 58.000 0.278 0.000 0.911 1362 F CB 1.898 40.973 39.000 0.125 0.000 1.190 1362 F HN 0.192 nan 8.300 nan 0.000 0.448 1363 K N 0.856 121.558 120.400 0.502 0.000 2.508 1363 K HA 0.540 4.864 4.320 0.007 0.000 0.260 1363 K C -0.954 175.795 176.600 0.249 0.000 0.949 1363 K CA -1.050 55.415 56.287 0.296 0.000 0.834 1363 K CB 2.433 35.028 32.500 0.157 0.000 1.365 1363 K HN 0.533 nan 8.250 nan 0.000 0.437 1364 S N 0.793 116.591 115.700 0.164 0.000 2.568 1364 S HA 0.042 4.516 4.470 0.007 0.000 0.282 1364 S C -0.036 174.641 174.600 0.127 0.000 1.338 1364 S CA -0.174 58.113 58.200 0.144 0.000 1.045 1364 S CB 0.828 64.092 63.200 0.107 0.000 0.873 1364 S HN 0.495 nan 8.310 nan 0.000 0.516 1365 S N 0.774 116.559 115.700 0.141 0.000 2.472 1365 S HA 0.271 4.745 4.470 0.007 0.000 0.303 1365 S C 1.034 175.690 174.600 0.095 0.000 1.099 1365 S CA -1.010 57.264 58.200 0.123 0.000 1.077 1365 S CB 0.688 63.994 63.200 0.176 0.000 1.031 1365 S HN 0.750 nan 8.310 nan 0.000 0.487 1366 K N 3.645 124.081 120.400 0.059 0.000 2.360 1366 K HA -0.032 4.292 4.320 0.007 0.000 0.201 1366 K C 1.057 177.695 176.600 0.065 0.000 1.046 1366 K CA 1.119 57.435 56.287 0.048 0.000 0.945 1366 K CB -0.104 32.408 32.500 0.020 0.000 0.750 1366 K HN 0.506 nan 8.250 nan 0.000 0.464 1367 K N 1.021 121.473 120.400 0.087 0.000 2.366 1367 K HA 0.037 4.361 4.320 0.007 0.000 0.198 1367 K C 0.510 177.189 176.600 0.131 0.000 1.044 1367 K CA 0.144 56.508 56.287 0.130 0.000 0.973 1367 K CB 0.236 32.858 32.500 0.204 0.000 0.767 1367 K HN 0.025 nan 8.250 nan 0.000 0.475 1368 S N 2.216 117.987 115.700 0.117 0.000 2.481 1368 S HA 0.054 4.528 4.470 0.007 0.000 0.276 1368 S C 0.389 175.052 174.600 0.105 0.000 1.247 1368 S CA -0.643 57.622 58.200 0.108 0.000 1.053 1368 S CB 0.282 63.563 63.200 0.134 0.000 0.925 1368 S HN 0.373 nan 8.310 nan 0.000 0.491 1369 N N 3.507 122.267 118.700 0.101 0.000 2.170 1369 N HA 0.131 4.875 4.740 0.007 0.000 0.222 1369 N C -0.163 175.401 175.510 0.089 0.000 1.218 1369 N CA -0.245 52.859 53.050 0.091 0.000 0.889 1369 N CB -0.043 38.497 38.487 0.087 0.000 1.083 1369 N HN 0.469 nan 8.380 nan 0.000 0.520 1370 N N -0.097 118.679 118.700 0.127 0.000 2.451 1370 N HA 0.285 5.029 4.740 0.007 0.000 0.271 1370 N C 0.724 176.343 175.510 0.181 0.000 1.410 1370 N CA 0.433 53.549 53.050 0.110 0.000 0.884 1370 N CB 0.268 38.851 38.487 0.160 0.000 1.332 1370 N HN 0.293 nan 8.380 nan 0.000 0.498 1371 G N -0.729 108.198 108.800 0.211 0.000 2.217 1371 G HA2 -0.265 3.698 3.960 0.007 0.000 0.246 1371 G HA3 -0.265 3.698 3.960 0.007 0.000 0.246 1371 G C 0.215 175.441 174.900 0.543 0.000 0.990 1371 G CA 0.379 45.666 45.100 0.312 0.000 0.627 1371 G HN 0.391 nan 8.290 nan 0.000 0.522 1372 T N 2.518 117.372 114.554 0.501 0.000 2.834 1372 T HA 0.507 4.861 4.350 0.007 0.000 0.298 1372 T C 0.221 175.049 174.700 0.212 0.000 0.966 1372 T CA 1.032 63.299 62.100 0.278 0.000 1.141 1372 T CB 1.271 70.239 68.868 0.167 0.000 0.905 1372 T HN 0.809 nan 8.240 nan 0.000 0.535 1373 D N 1.225 121.738 120.400 0.189 0.000 2.921 1373 D HA 0.129 4.773 4.640 0.007 0.000 0.329 1373 D C 1.035 177.422 176.300 0.145 0.000 1.293 1373 D CA -0.804 53.294 54.000 0.163 0.000 0.964 1373 D CB 0.274 41.164 40.800 0.151 0.000 1.435 1373 D HN 0.179 nan 8.370 nan 0.000 0.548 1374 V N 0.176 120.168 119.914 0.130 0.000 2.568 1374 V HA -0.202 3.922 4.120 0.007 0.000 0.253 1374 V C 1.123 177.270 176.094 0.089 0.000 1.072 1374 V CA 2.445 64.807 62.300 0.104 0.000 1.084 1374 V CB -1.022 30.881 31.823 0.133 0.000 0.676 1374 V HN 0.522 nan 8.190 nan 0.000 0.469 1375 N N -0.222 118.559 118.700 0.134 0.000 2.395 1375 N HA 0.363 5.107 4.740 0.007 0.000 0.175 1375 N C 0.184 175.861 175.510 0.279 0.000 1.029 1375 N CA 0.661 53.802 53.050 0.152 0.000 0.897 1375 N CB 0.230 38.764 38.487 0.078 0.000 0.991 1375 N HN 0.559 nan 8.380 nan 0.000 0.441 1376 A N -0.799 122.199 122.820 0.297 0.000 2.587 1376 A HA 0.794 5.118 4.320 0.007 0.000 0.293 1376 A C 0.241 177.770 177.584 -0.092 0.000 1.087 1376 A CA -0.152 51.943 52.037 0.096 0.000 0.692 1376 A CB 0.908 19.978 19.000 0.116 0.000 1.291 1376 A HN 0.282 nan 8.150 nan 0.000 0.407 1377 G N -0.065 108.277 108.800 -0.763 0.000 2.594 1377 G HA2 0.069 4.033 3.960 0.007 0.000 0.217 1377 G HA3 0.069 4.033 3.960 0.007 0.000 0.217 1377 G C -0.362 174.085 174.900 -0.754 0.000 1.163 1377 G CA 0.108 44.292 45.100 -1.526 0.000 1.074 1377 G HN 0.935 nan 8.290 nan 0.000 0.589 1378 Q N -0.092 119.468 119.800 -0.400 0.000 2.293 1378 Q HA 0.690 5.034 4.340 0.007 0.000 0.216 1378 Q C 0.978 177.047 176.000 0.116 0.000 1.003 1378 Q CA -0.283 55.502 55.803 -0.029 0.000 0.995 1378 Q CB 0.887 29.616 28.738 -0.014 0.000 1.172 1378 Q HN 1.211 nan 8.270 nan 0.000 0.518 1379 I N 0.389 120.968 120.570 0.015 0.000 7.004 1379 I HA -0.244 3.930 4.170 0.007 0.000 0.126 1379 I C -1.651 174.381 176.117 -0.141 0.000 1.826 1379 I CA -0.179 61.078 61.300 -0.072 0.000 2.066 1379 I CB -0.880 37.109 38.000 -0.018 0.000 3.565 1379 I HN 0.438 nan 8.210 nan 0.000 0.178 1380 P HA -0.118 nan 4.420 nan 0.000 0.223 1380 P C 0.326 177.423 177.300 -0.338 0.000 1.151 1380 P CA 1.538 64.511 63.100 -0.212 0.000 0.787 1380 P CB 0.395 31.781 31.700 -0.524 0.000 0.788 1381 Q N -0.662 118.950 119.800 -0.314 0.000 2.389 1381 Q HA 0.566 4.910 4.340 0.007 0.000 0.277 1381 Q C -0.830 175.022 176.000 -0.247 0.000 1.082 1381 Q CA -0.833 54.808 55.803 -0.272 0.000 0.810 1381 Q CB 2.545 31.150 28.738 -0.222 0.000 1.374 1381 Q HN -0.029 nan 8.270 nan 0.000 0.422 1382 L N 2.380 123.456 121.223 -0.245 0.000 2.309 1382 L HA 0.565 4.909 4.340 0.007 0.000 0.282 1382 L C -0.799 176.017 176.870 -0.089 0.000 1.036 1382 L CA -0.781 53.928 54.840 -0.218 0.000 0.806 1382 L CB 0.880 42.725 42.059 -0.357 0.000 1.220 1382 L HN 0.370 nan 8.230 nan 0.000 0.429 1383 L N 4.392 125.560 121.223 -0.093 0.000 2.305 1383 L HA 0.549 4.893 4.340 0.007 0.000 0.284 1383 L C -0.844 176.025 176.870 -0.002 0.000 1.013 1383 L CA -0.719 54.037 54.840 -0.139 0.000 0.819 1383 L CB 0.970 42.705 42.059 -0.540 0.000 1.227 1383 L HN 0.540 nan 8.230 nan 0.000 0.417 1384 Y N 1.479 121.767 120.300 -0.019 0.000 2.625 1384 Y HA 0.811 5.365 4.550 0.006 0.000 0.338 1384 Y C -1.138 174.815 175.900 0.089 0.000 1.123 1384 Y CA -1.357 56.765 58.100 0.036 0.000 1.046 1384 Y CB 1.706 40.220 38.460 0.090 0.000 1.299 1384 Y HN 0.383 nan 8.280 nan 0.000 0.464 1385 R N 1.627 122.188 120.500 0.102 0.000 2.795 1385 R HA 0.614 4.958 4.340 0.007 0.000 0.275 1385 R C -1.516 174.895 176.300 0.185 0.000 0.981 1385 R CA -1.114 55.005 56.100 0.032 0.000 0.917 1385 R CB 2.539 32.853 30.300 0.023 0.000 1.202 1385 R HN 0.708 nan 8.270 nan 0.000 0.469 1386 L N 3.095 124.402 121.223 0.140 0.000 2.349 1386 L HA 0.346 4.690 4.340 0.007 0.000 0.275 1386 L C -1.717 175.187 176.870 0.055 0.000 1.115 1386 L CA -1.796 53.117 54.840 0.122 0.000 0.820 1386 L CB 0.356 42.477 42.059 0.104 0.000 1.135 1386 L HN 0.326 nan 8.230 nan 0.000 0.445 1387 P HA 0.000 nan 4.420 nan 0.000 0.216 1387 P CA 0.000 63.105 63.100 0.008 0.000 0.800 1387 P CB 0.000 31.694 31.700 -0.010 0.000 0.726