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 3kuz_1_B DATA FIRST_RESID 1197 DATA SEQUENCE GTVALNVVFE KIPENESADV CRNISVNVLD CDTIGQAKEK IFQAFLSKNG DATA SEQUENCE SPYGLQLNEI GLELQMGTRQ KELLDIDSSS VILEDGITKL NTIGHYEISN DATA SEQUENCE GSTIKVFKK 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 1197 G HA2 0.000 nan 3.960 nan 0.000 0.244 1197 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1197 G C 0.000 174.910 174.900 0.016 0.000 0.946 1197 G CA 0.000 45.108 45.100 0.014 0.000 0.502 1198 T N 1.014 115.577 114.554 0.016 0.000 2.855 1198 T HA 0.713 5.064 4.350 0.002 0.000 0.281 1198 T C -0.565 174.146 174.700 0.018 0.000 1.007 1198 T CA -0.632 61.478 62.100 0.018 0.000 1.009 1198 T CB 2.114 70.992 68.868 0.016 0.000 0.983 1198 T HN 0.997 nan 8.240 nan 0.000 0.455 1199 V N 2.102 122.028 119.914 0.020 0.000 2.656 1199 V HA 0.835 4.956 4.120 0.002 0.000 0.307 1199 V C -0.886 175.219 176.094 0.019 0.000 1.051 1199 V CA -0.851 61.460 62.300 0.019 0.000 0.893 1199 V CB 1.507 33.343 31.823 0.021 0.000 0.999 1199 V HN 1.083 nan 8.190 nan 0.000 0.426 1200 A N 7.609 130.439 122.820 0.017 0.000 2.252 1200 A HA 0.790 5.111 4.320 0.002 0.000 0.309 1200 A C -0.659 176.934 177.584 0.015 0.000 1.285 1200 A CA -0.484 51.564 52.037 0.018 0.000 0.900 1200 A CB 0.192 19.203 19.000 0.018 0.000 1.157 1200 A HN 0.890 nan 8.150 nan 0.000 0.536 1201 L N 2.377 123.609 121.223 0.015 0.000 2.334 1201 L HA 0.395 4.736 4.340 0.002 0.000 0.275 1201 L C -0.156 176.720 176.870 0.010 0.000 1.036 1201 L CA -0.943 53.900 54.840 0.005 0.000 0.807 1201 L CB 1.209 43.265 42.059 -0.006 0.000 1.231 1201 L HN 0.569 nan 8.230 nan 0.000 0.438 1202 N N 1.911 120.612 118.700 0.002 0.000 2.500 1202 N HA 0.273 5.014 4.740 0.002 0.000 0.236 1202 N C -0.834 174.670 175.510 -0.011 0.000 1.022 1202 N CA -0.152 52.903 53.050 0.010 0.000 0.935 1202 N CB 1.668 40.162 38.487 0.010 0.000 1.147 1202 N HN 0.196 nan 8.380 nan 0.000 0.512 1203 V N 2.389 122.300 119.914 -0.005 0.000 2.427 1203 V HA 0.380 4.502 4.120 0.002 0.000 0.286 1203 V C 0.320 176.373 176.094 -0.068 0.000 1.034 1203 V CA -0.747 61.491 62.300 -0.104 0.000 0.893 1203 V CB 1.816 33.534 31.823 -0.175 0.000 0.982 1203 V HN 0.210 nan 8.190 nan 0.000 0.452 1204 V N 5.389 125.214 119.914 -0.148 0.000 2.409 1204 V HA 0.486 4.607 4.120 0.002 0.000 0.291 1204 V C -0.545 175.472 176.094 -0.128 0.000 1.020 1204 V CA -0.486 61.804 62.300 -0.016 0.000 0.848 1204 V CB 1.305 33.136 31.823 0.013 0.000 0.990 1204 V HN 0.651 nan 8.190 nan 0.000 0.430 1205 F N 2.089 122.069 119.950 0.050 0.000 2.408 1205 F HA 0.381 4.909 4.527 0.001 0.000 0.344 1205 F C 0.847 176.719 175.800 0.120 0.000 1.112 1205 F CA -0.406 57.599 58.000 0.008 0.000 1.096 1205 F CB 1.061 40.045 39.000 -0.026 0.000 1.129 1205 F HN 0.508 nan 8.300 nan 0.000 0.486 1206 E N 3.344 123.721 120.200 0.294 0.000 2.452 1206 E HA -0.055 4.296 4.350 0.002 0.000 0.261 1206 E C -0.257 176.540 176.600 0.327 0.000 0.987 1206 E CA -0.295 56.275 56.400 0.283 0.000 0.926 1206 E CB 0.601 30.468 29.700 0.279 0.000 0.934 1206 E HN 0.465 nan 8.360 nan 0.000 0.452 1207 K N 6.184 126.712 120.400 0.214 0.000 2.338 1207 K HA 0.155 4.476 4.320 0.002 0.000 0.290 1207 K C -0.233 176.424 176.600 0.094 0.000 1.069 1207 K CA -0.153 56.229 56.287 0.159 0.000 0.941 1207 K CB 0.017 32.586 32.500 0.115 0.000 1.023 1207 K HN 0.438 nan 8.250 nan 0.000 0.477 1208 I N 1.797 122.386 120.570 0.031 0.000 2.892 1208 I HA 0.451 4.622 4.170 0.002 0.000 0.306 1208 I C -2.226 173.849 176.117 -0.069 0.000 1.078 1208 I CA -2.918 58.356 61.300 -0.043 0.000 1.032 1208 I CB 2.072 39.995 38.000 -0.129 0.000 1.229 1208 I HN 0.351 nan 8.210 nan 0.000 0.435 1209 P HA -0.054 nan 4.420 nan 0.000 0.218 1209 P C 0.932 178.182 177.300 -0.084 0.000 1.149 1209 P CA 1.175 64.244 63.100 -0.052 0.000 0.817 1209 P CB 0.152 31.830 31.700 -0.037 0.000 0.785 1210 E N -0.398 119.723 120.200 -0.133 0.000 2.331 1210 E HA -0.127 4.224 4.350 0.002 0.000 0.199 1210 E C 0.335 176.815 176.600 -0.200 0.000 1.008 1210 E CA 0.465 56.761 56.400 -0.173 0.000 0.843 1210 E CB -0.948 28.614 29.700 -0.230 0.000 0.761 1210 E HN 0.512 nan 8.360 nan 0.000 0.507 1211 N N -0.236 118.348 118.700 -0.192 0.000 2.453 1211 N HA 0.095 4.836 4.740 0.002 0.000 0.253 1211 N C 1.395 176.883 175.510 -0.037 0.000 1.252 1211 N CA 0.267 53.255 53.050 -0.102 0.000 0.917 1211 N CB 0.581 39.061 38.487 -0.012 0.000 1.117 1211 N HN 0.191 nan 8.380 nan 0.000 0.442 1212 E N 1.052 121.253 120.200 0.002 0.000 2.023 1212 E HA -0.079 4.272 4.350 0.002 0.000 0.196 1212 E C 1.084 177.682 176.600 -0.004 0.000 1.003 1212 E CA 1.850 58.248 56.400 -0.004 0.000 0.809 1212 E CB -0.799 28.904 29.700 0.004 0.000 0.755 1212 E HN 0.767 nan 8.360 nan 0.000 0.449 1213 S N -1.701 114.002 115.700 0.004 0.000 2.798 1213 S HA 0.767 5.238 4.470 0.002 0.000 0.312 1213 S C 1.120 175.727 174.600 0.013 0.000 1.122 1213 S CA 0.104 58.305 58.200 0.002 0.000 0.949 1213 S CB 1.349 64.546 63.200 -0.005 0.000 1.235 1213 S HN 1.043 nan 8.310 nan 0.000 0.552 1214 A N -0.889 121.938 122.820 0.011 0.000 2.345 1214 A HA 0.487 4.809 4.320 0.002 0.000 0.225 1214 A C 1.281 178.877 177.584 0.020 0.000 1.243 1214 A CA 1.245 53.295 52.037 0.021 0.000 0.875 1214 A CB -1.167 17.843 19.000 0.017 0.000 0.929 1214 A HN 0.991 nan 8.150 nan 0.000 0.502 1215 D N -0.184 120.221 120.400 0.007 0.000 2.349 1215 D HA 0.377 5.018 4.640 0.002 0.000 0.214 1215 D C 0.861 177.150 176.300 -0.019 0.000 1.063 1215 D CA 0.632 54.630 54.000 -0.004 0.000 0.847 1215 D CB -0.644 40.148 40.800 -0.014 0.000 0.933 1215 D HN 0.562 nan 8.370 nan 0.000 0.513 1216 V N -2.053 117.853 119.914 -0.014 0.000 2.963 1216 V HA 0.308 4.429 4.120 0.002 0.000 0.306 1216 V C 0.987 177.034 176.094 -0.078 0.000 1.077 1216 V CA -1.725 60.531 62.300 -0.074 0.000 1.124 1216 V CB 0.709 32.499 31.823 -0.054 0.000 0.987 1216 V HN 0.412 nan 8.190 nan 0.000 0.487 1217 C N 5.266 124.457 119.300 -0.182 0.000 2.576 1217 C HA 0.483 4.944 4.460 0.002 0.000 0.401 1217 C C 1.422 176.348 174.990 -0.107 0.000 1.314 1217 C CA -0.218 58.721 59.018 -0.131 0.000 1.855 1217 C CB -0.374 27.273 27.740 -0.155 0.000 2.537 1217 C HN 1.070 nan 8.230 nan 0.000 0.578 1218 R N 3.011 123.552 120.500 0.068 0.000 2.509 1218 R HA 0.253 4.595 4.340 0.002 0.000 0.297 1218 R C -0.329 176.184 176.300 0.356 0.000 0.951 1218 R CA 0.031 56.285 56.100 0.258 0.000 1.103 1218 R CB 0.092 30.554 30.300 0.269 0.000 1.283 1218 R HN 0.707 nan 8.270 nan 0.000 0.534 1219 N N 1.273 120.100 118.700 0.212 0.000 2.491 1219 N HA 0.383 5.124 4.740 0.002 0.000 0.274 1219 N C -1.183 174.420 175.510 0.154 0.000 1.023 1219 N CA -0.203 52.958 53.050 0.186 0.000 0.902 1219 N CB 2.228 40.779 38.487 0.107 0.000 1.267 1219 N HN -0.058 nan 8.380 nan 0.000 0.503 1220 I N 0.594 121.288 120.570 0.206 0.000 2.619 1220 I HA 0.172 4.343 4.170 0.002 0.000 0.292 1220 I C 0.033 176.227 176.117 0.128 0.000 1.100 1220 I CA -0.684 60.717 61.300 0.168 0.000 1.043 1220 I CB 2.264 40.415 38.000 0.251 0.000 1.239 1220 I HN 0.253 nan 8.210 nan 0.000 0.420 1221 S N 4.393 120.141 115.700 0.081 0.000 2.545 1221 S HA 0.640 5.111 4.470 0.002 0.000 0.275 1221 S C -0.659 173.982 174.600 0.068 0.000 1.299 1221 S CA -0.314 57.922 58.200 0.059 0.000 1.048 1221 S CB 0.617 63.840 63.200 0.039 0.000 0.938 1221 S HN 0.350 nan 8.310 nan 0.000 0.496 1222 V N 5.679 125.628 119.914 0.059 0.000 2.623 1222 V HA 0.391 4.512 4.120 0.002 0.000 0.304 1222 V C -0.717 175.402 176.094 0.043 0.000 1.054 1222 V CA -1.200 61.139 62.300 0.064 0.000 0.882 1222 V CB 2.041 33.915 31.823 0.086 0.000 1.002 1222 V HN 0.824 nan 8.190 nan 0.000 0.424 1223 N N 2.883 121.607 118.700 0.040 0.000 2.514 1223 N HA 0.656 5.397 4.740 0.002 0.000 0.277 1223 N C -0.316 175.213 175.510 0.032 0.000 1.126 1223 N CA -0.150 52.919 53.050 0.031 0.000 0.978 1223 N CB 1.865 40.369 38.487 0.028 0.000 1.106 1223 N HN 0.704 nan 8.380 nan 0.000 0.461 1224 V N -1.053 118.877 119.914 0.027 0.000 3.160 1224 V HA 0.630 4.751 4.120 0.002 0.000 0.310 1224 V C -0.548 175.560 176.094 0.024 0.000 1.181 1224 V CA -1.109 61.207 62.300 0.026 0.000 1.047 1224 V CB 1.477 33.315 31.823 0.023 0.000 1.068 1224 V HN 0.357 nan 8.190 nan 0.000 0.441 1225 L N 1.763 123.000 121.223 0.024 0.000 2.343 1225 L HA 0.478 4.820 4.340 0.002 0.000 0.275 1225 L C 1.352 178.239 176.870 0.029 0.000 1.056 1225 L CA -0.572 54.282 54.840 0.024 0.000 0.804 1225 L CB 1.475 43.546 42.059 0.020 0.000 1.203 1225 L HN 0.969 nan 8.230 nan 0.000 0.440 1226 D N -0.100 120.318 120.400 0.030 0.000 2.182 1226 D HA -0.181 4.460 4.640 0.002 0.000 0.201 1226 D C 1.427 177.751 176.300 0.040 0.000 0.986 1226 D CA 1.337 55.359 54.000 0.037 0.000 0.847 1226 D CB -0.291 40.527 40.800 0.030 0.000 0.942 1226 D HN 0.497 nan 8.370 nan 0.000 0.467 1227 C N 0.597 119.915 119.300 0.030 0.000 2.697 1227 C HA 0.152 4.613 4.460 0.002 0.000 0.267 1227 C C 0.345 175.348 174.990 0.022 0.000 1.278 1227 C CA -0.894 58.139 59.018 0.025 0.000 1.708 1227 C CB -1.097 26.653 27.740 0.016 0.000 1.860 1227 C HN 0.156 nan 8.230 nan 0.000 0.589 1228 D N 2.604 123.019 120.400 0.026 0.000 2.455 1228 D HA 0.121 4.762 4.640 0.002 0.000 0.241 1228 D C 0.868 177.185 176.300 0.027 0.000 1.138 1228 D CA 0.704 54.717 54.000 0.021 0.000 0.877 1228 D CB 0.917 41.729 40.800 0.021 0.000 1.187 1228 D HN 0.410 nan 8.370 nan 0.000 0.451 1229 T N -0.427 114.135 114.554 0.015 0.000 2.802 1229 T HA 0.048 4.399 4.350 0.002 0.000 0.305 1229 T C 1.839 176.553 174.700 0.023 0.000 1.053 1229 T CA -0.832 61.278 62.100 0.016 0.000 1.058 1229 T CB 0.645 69.510 68.868 -0.004 0.000 0.988 1229 T HN 0.135 nan 8.240 nan 0.000 0.539 1230 I N 1.655 122.250 120.570 0.041 0.000 2.264 1230 I HA -0.057 4.114 4.170 0.002 0.000 0.248 1230 I C 2.770 178.869 176.117 -0.031 0.000 1.111 1230 I CA 1.754 63.068 61.300 0.024 0.000 1.382 1230 I CB -2.211 35.818 38.000 0.048 0.000 1.060 1230 I HN 0.973 nan 8.210 nan 0.000 0.418 1231 G N 0.064 108.841 108.800 -0.038 0.000 2.418 1231 G HA2 -0.248 3.713 3.960 0.002 0.000 0.217 1231 G HA3 -0.248 3.713 3.960 0.002 0.000 0.217 1231 G C 1.579 176.437 174.900 -0.069 0.000 1.158 1231 G CA 0.319 45.377 45.100 -0.070 0.000 0.771 1231 G HN 0.425 nan 8.290 nan 0.000 0.545 1232 Q N 0.169 119.947 119.800 -0.038 0.000 2.124 1232 Q HA -0.035 4.306 4.340 0.002 0.000 0.202 1232 Q C 3.011 178.997 176.000 -0.023 0.000 0.977 1232 Q CA 1.248 57.035 55.803 -0.026 0.000 0.850 1232 Q CB -0.264 28.469 28.738 -0.008 0.000 0.901 1232 Q HN 0.488 nan 8.270 nan 0.000 0.429 1233 A N 1.579 124.386 122.820 -0.021 0.000 1.877 1233 A HA -0.210 4.111 4.320 0.002 0.000 0.216 1233 A C 1.925 179.484 177.584 -0.040 0.000 1.186 1233 A CA 1.404 53.431 52.037 -0.017 0.000 0.620 1233 A CB -0.317 18.675 19.000 -0.013 0.000 0.822 1233 A HN 0.172 nan 8.150 nan 0.000 0.443 1234 K N -0.217 120.125 120.400 -0.096 0.000 2.074 1234 K HA -0.209 4.113 4.320 0.002 0.000 0.209 1234 K C 1.908 178.396 176.600 -0.187 0.000 1.048 1234 K CA 1.730 57.908 56.287 -0.181 0.000 0.926 1234 K CB -0.264 32.063 32.500 -0.288 0.000 0.713 1234 K HN 0.658 nan 8.250 nan 0.000 0.444 1235 E N 0.917 121.038 120.200 -0.133 0.000 2.077 1235 E HA -0.181 4.171 4.350 0.002 0.000 0.193 1235 E C 1.932 178.573 176.600 0.069 0.000 0.989 1235 E CA 1.246 57.619 56.400 -0.046 0.000 0.800 1235 E CB 0.015 29.697 29.700 -0.030 0.000 0.746 1235 E HN 0.257 nan 8.360 nan 0.000 0.452 1236 K N 0.362 120.796 120.400 0.057 0.000 2.148 1236 K HA -0.074 4.247 4.320 0.002 0.000 0.204 1236 K C 2.071 178.762 176.600 0.151 0.000 1.050 1236 K CA 0.793 57.134 56.287 0.090 0.000 0.942 1236 K CB 0.019 32.555 32.500 0.059 0.000 0.724 1236 K HN 0.141 nan 8.250 nan 0.000 0.446 1237 I N -0.080 120.592 120.570 0.170 0.000 2.233 1237 I HA -0.223 3.949 4.170 0.002 0.000 0.243 1237 I C 1.825 178.228 176.117 0.476 0.000 1.093 1237 I CA 0.938 62.399 61.300 0.268 0.000 1.380 1237 I CB -0.161 37.935 38.000 0.161 0.000 1.067 1237 I HN 0.016 nan 8.210 nan 0.000 0.413 1238 F N 1.263 121.298 119.950 0.143 0.000 2.126 1238 F HA -0.280 4.248 4.527 0.002 0.000 0.299 1238 F C 2.719 178.616 175.800 0.161 0.000 1.096 1238 F CA 1.662 59.751 58.000 0.147 0.000 1.255 1238 F CB -0.924 38.127 39.000 0.086 0.000 0.997 1238 F HN 0.121 nan 8.300 nan 0.000 0.479 1239 Q N 0.371 120.360 119.800 0.315 0.000 2.119 1239 Q HA -0.078 4.263 4.340 0.002 0.000 0.201 1239 Q C 2.120 178.216 176.000 0.161 0.000 0.972 1239 Q CA 1.827 57.748 55.803 0.196 0.000 0.847 1239 Q CB -0.524 28.300 28.738 0.143 0.000 0.903 1239 Q HN 0.296 nan 8.270 nan 0.000 0.433 1240 A N -0.654 122.278 122.820 0.187 0.000 1.929 1240 A HA -0.073 4.248 4.320 0.002 0.000 0.216 1240 A C 1.980 179.627 177.584 0.104 0.000 1.176 1240 A CA 1.014 53.135 52.037 0.141 0.000 0.628 1240 A CB -0.905 18.195 19.000 0.167 0.000 0.816 1240 A HN 0.539 nan 8.150 nan 0.000 0.444 1241 F N 0.261 120.199 119.950 -0.020 0.000 2.095 1241 F HA -0.196 4.332 4.527 0.002 0.000 0.298 1241 F C 1.907 177.611 175.800 -0.160 0.000 1.104 1241 F CA 1.963 59.820 58.000 -0.238 0.000 1.232 1241 F CB -0.173 38.519 39.000 -0.513 0.000 0.987 1241 F HN 0.235 nan 8.300 nan 0.000 0.475 1242 L N -0.209 121.101 121.223 0.145 0.000 2.056 1242 L HA -0.143 4.198 4.340 0.002 0.000 0.207 1242 L C 2.382 179.235 176.870 -0.027 0.000 1.078 1242 L CA 2.098 56.980 54.840 0.070 0.000 0.749 1242 L CB -1.176 40.946 42.059 0.106 0.000 0.901 1242 L HN 0.085 nan 8.230 nan 0.000 0.433 1243 S N -0.526 115.170 115.700 -0.007 0.000 2.382 1243 S HA -0.193 4.278 4.470 0.002 0.000 0.228 1243 S C 1.942 176.499 174.600 -0.072 0.000 1.027 1243 S CA 1.470 59.656 58.200 -0.023 0.000 0.991 1243 S CB -0.275 62.928 63.200 0.006 0.000 0.823 1243 S HN 0.371 nan 8.310 nan 0.000 0.469 1244 K N 2.057 122.379 120.400 -0.131 0.000 2.044 1244 K HA 0.132 4.453 4.320 0.002 0.000 0.204 1244 K C 1.444 177.908 176.600 -0.228 0.000 1.049 1244 K CA 1.284 57.466 56.287 -0.176 0.000 0.945 1244 K CB -0.274 32.095 32.500 -0.218 0.000 0.724 1244 K HN 0.162 nan 8.250 nan 0.000 0.440 1245 N N -0.801 117.693 118.700 -0.344 0.000 2.356 1245 N HA 0.073 4.814 4.740 0.002 0.000 0.178 1245 N C 0.500 175.893 175.510 -0.196 0.000 1.075 1245 N CA 0.961 53.798 53.050 -0.356 0.000 0.889 1245 N CB 0.787 38.858 38.487 -0.695 0.000 0.999 1245 N HN 0.409 nan 8.380 nan 0.000 0.464 1246 G N 1.166 109.884 108.800 -0.136 0.000 2.155 1246 G HA2 -0.268 3.694 3.960 0.002 0.000 0.257 1246 G HA3 -0.268 3.694 3.960 0.002 0.000 0.257 1246 G C -0.069 174.809 174.900 -0.038 0.000 0.983 1246 G CA 0.862 45.922 45.100 -0.067 0.000 0.676 1246 G HN 0.574 nan 8.290 nan 0.000 0.528 1247 S N -0.940 114.743 115.700 -0.028 0.000 2.556 1247 S HA 0.851 5.323 4.470 0.002 0.000 0.271 1247 S C -2.954 171.740 174.600 0.157 0.000 1.135 1247 S CA -1.167 57.057 58.200 0.040 0.000 0.858 1247 S CB 3.548 66.769 63.200 0.036 0.000 1.114 1247 S HN 0.195 nan 8.310 nan 0.000 0.468 1248 P HA 0.197 nan 4.420 nan 0.000 0.276 1248 P C 0.153 177.446 177.300 -0.011 0.000 1.252 1248 P CA -0.471 62.678 63.100 0.082 0.000 0.802 1248 P CB 0.349 32.037 31.700 -0.019 0.000 1.035 1249 Y N 1.286 121.195 120.300 -0.652 0.000 2.181 1249 Y HA -0.039 4.512 4.550 0.002 0.000 0.288 1249 Y C 1.926 177.494 175.900 -0.554 0.000 1.146 1249 Y CA 2.710 60.115 58.100 -1.158 0.000 1.164 1249 Y CB -0.664 36.896 38.460 -1.500 0.000 0.982 1249 Y HN 0.687 nan 8.280 nan 0.000 0.515 1250 G N -0.972 107.557 108.800 -0.452 0.000 2.428 1250 G HA2 -0.184 3.777 3.960 0.002 0.000 0.199 1250 G HA3 -0.184 3.777 3.960 0.002 0.000 0.199 1250 G C -0.012 174.770 174.900 -0.197 0.000 1.005 1250 G CA 0.034 44.949 45.100 -0.308 0.000 0.671 1250 G HN 0.284 nan 8.290 nan 0.000 0.485 1251 L N 1.371 122.487 121.223 -0.178 0.000 2.387 1251 L HA 0.561 4.902 4.340 0.002 0.000 0.266 1251 L C 1.006 178.003 176.870 0.211 0.000 1.059 1251 L CA -0.995 53.856 54.840 0.019 0.000 0.801 1251 L CB 0.999 43.096 42.059 0.063 0.000 1.223 1251 L HN 0.210 nan 8.230 nan 0.000 0.456 1252 Q N 0.443 120.342 119.800 0.165 0.000 2.454 1252 Q HA 0.117 4.458 4.340 0.002 0.000 0.247 1252 Q C 1.024 177.130 176.000 0.176 0.000 1.028 1252 Q CA -0.272 55.637 55.803 0.177 0.000 0.910 1252 Q CB 0.909 29.690 28.738 0.071 0.000 1.276 1252 Q HN 0.521 nan 8.270 nan 0.000 0.489 1253 L N 1.346 122.569 121.223 0.001 0.000 2.079 1253 L HA -0.265 4.076 4.340 0.002 0.000 0.210 1253 L C 1.830 178.607 176.870 -0.154 0.000 1.081 1253 L CA 1.383 56.055 54.840 -0.281 0.000 0.752 1253 L CB -0.508 41.333 42.059 -0.364 0.000 0.896 1253 L HN 0.745 nan 8.230 nan 0.000 0.433 1254 N N -0.773 117.881 118.700 -0.077 0.000 2.515 1254 N HA -0.152 4.589 4.740 0.002 0.000 0.185 1254 N C 1.172 176.656 175.510 -0.044 0.000 1.109 1254 N CA 0.698 53.710 53.050 -0.064 0.000 0.903 1254 N CB -0.261 38.201 38.487 -0.042 0.000 0.969 1254 N HN 0.400 nan 8.380 nan 0.000 0.450 1255 E N -0.318 119.875 120.200 -0.012 0.000 2.474 1255 E HA 0.128 4.479 4.350 0.002 0.000 0.194 1255 E C 0.133 176.719 176.600 -0.023 0.000 1.041 1255 E CA -0.012 56.389 56.400 0.001 0.000 0.874 1255 E CB 0.141 29.862 29.700 0.033 0.000 0.914 1255 E HN 0.625 nan 8.360 nan 0.000 0.498 1256 I N -2.944 117.590 120.570 -0.059 0.000 2.797 1256 I HA 0.670 4.841 4.170 0.002 0.000 0.307 1256 I C 0.165 176.045 176.117 -0.394 0.000 1.033 1256 I CA -0.987 60.218 61.300 -0.160 0.000 1.071 1256 I CB 2.072 40.105 38.000 0.055 0.000 1.255 1256 I HN -0.201 nan 8.210 nan 0.000 0.445 1257 G N 3.926 112.226 108.800 -0.833 0.000 2.630 1257 G HA2 0.755 4.716 3.960 0.002 0.000 0.296 1257 G HA3 0.755 4.716 3.960 0.002 0.000 0.296 1257 G C -1.439 173.060 174.900 -0.667 0.000 1.285 1257 G CA -1.043 43.494 45.100 -0.938 0.000 0.958 1257 G HN 0.678 nan 8.290 nan 0.000 0.479 1258 L N 0.198 121.293 121.223 -0.214 0.000 2.341 1258 L HA 0.569 4.910 4.340 0.002 0.000 0.278 1258 L C -0.395 176.579 176.870 0.173 0.000 1.005 1258 L CA -0.647 54.181 54.840 -0.020 0.000 0.818 1258 L CB 2.381 44.378 42.059 -0.104 0.000 1.259 1258 L HN 0.533 nan 8.230 nan 0.000 0.418 1259 E N 2.753 123.059 120.200 0.177 0.000 2.218 1259 E HA 0.333 4.685 4.350 0.002 0.000 0.263 1259 E C -1.402 175.179 176.600 -0.032 0.000 0.879 1259 E CA -0.946 55.494 56.400 0.067 0.000 0.762 1259 E CB 2.228 31.928 29.700 0.001 0.000 1.166 1259 E HN 0.366 nan 8.360 nan 0.000 0.415 1260 L N 3.500 124.675 121.223 -0.079 0.000 2.360 1260 L HA 0.296 4.637 4.340 0.002 0.000 0.276 1260 L C -0.186 176.649 176.870 -0.059 0.000 1.121 1260 L CA 0.483 55.275 54.840 -0.081 0.000 0.845 1260 L CB 0.788 42.780 42.059 -0.112 0.000 1.143 1260 L HN 0.635 nan 8.230 nan 0.000 0.452 1261 Q N 6.316 126.088 119.800 -0.046 0.000 2.314 1261 Q HA 0.557 4.898 4.340 0.002 0.000 0.257 1261 Q C -0.759 175.224 176.000 -0.027 0.000 0.975 1261 Q CA -0.149 55.632 55.803 -0.037 0.000 0.933 1261 Q CB 0.391 29.111 28.738 -0.031 0.000 1.195 1261 Q HN 0.782 nan 8.270 nan 0.000 0.426 1262 M N 3.178 122.764 119.600 -0.025 0.000 2.006 1262 M HA 0.547 5.028 4.480 0.002 0.000 0.314 1262 M C 1.118 177.410 176.300 -0.014 0.000 0.926 1262 M CA 0.069 55.360 55.300 -0.016 0.000 0.906 1262 M CB 1.145 33.739 32.600 -0.011 0.000 1.422 1262 M HN 1.077 nan 8.290 nan 0.000 0.397 1263 G N 1.695 110.487 108.800 -0.012 0.000 2.634 1263 G HA2 -0.422 3.539 3.960 0.002 0.000 0.309 1263 G HA3 -0.422 3.539 3.960 0.002 0.000 0.309 1263 G C 0.931 175.823 174.900 -0.014 0.000 1.265 1263 G CA 0.842 45.936 45.100 -0.011 0.000 0.998 1263 G HN 0.841 nan 8.290 nan 0.000 0.551 1264 T N 0.171 114.717 114.554 -0.013 0.000 3.051 1264 T HA 0.509 4.860 4.350 0.002 0.000 0.269 1264 T C 1.586 176.273 174.700 -0.021 0.000 1.127 1264 T CA 2.829 64.919 62.100 -0.016 0.000 1.107 1264 T CB -0.460 68.400 68.868 -0.013 0.000 0.898 1264 T HN 1.724 nan 8.240 nan 0.000 0.517 1265 R N 0.146 120.633 120.500 -0.021 0.000 2.457 1265 R HA 0.795 5.136 4.340 0.002 0.000 0.284 1265 R C -0.092 176.186 176.300 -0.036 0.000 1.024 1265 R CA 0.104 56.188 56.100 -0.026 0.000 1.025 1265 R CB -0.586 29.704 30.300 -0.018 0.000 1.063 1265 R HN 0.873 nan 8.270 nan 0.000 0.493 1266 Q N 1.043 120.815 119.800 -0.047 0.000 2.312 1266 Q HA 0.685 5.027 4.340 0.002 0.000 0.263 1266 Q C -0.490 175.475 176.000 -0.058 0.000 0.995 1266 Q CA -0.810 54.953 55.803 -0.066 0.000 0.853 1266 Q CB 1.591 30.269 28.738 -0.101 0.000 1.300 1266 Q HN 0.834 nan 8.270 nan 0.000 0.448 1267 K N 1.039 121.404 120.400 -0.059 0.000 2.578 1267 K HA 0.401 4.723 4.320 0.002 0.000 0.250 1267 K C -1.006 175.554 176.600 -0.067 0.000 0.955 1267 K CA -0.366 55.893 56.287 -0.047 0.000 0.825 1267 K CB 1.846 34.324 32.500 -0.035 0.000 1.151 1267 K HN 0.759 nan 8.250 nan 0.000 0.432 1268 E N 4.641 124.825 120.200 -0.027 0.000 2.338 1268 E HA 0.225 4.576 4.350 0.002 0.000 0.272 1268 E C -0.865 175.682 176.600 -0.088 0.000 1.029 1268 E CA -0.487 55.919 56.400 0.011 0.000 0.872 1268 E CB 0.623 30.385 29.700 0.103 0.000 1.015 1268 E HN 0.574 nan 8.360 nan 0.000 0.417 1269 L N 6.016 127.148 121.223 -0.150 0.000 2.287 1269 L HA 0.467 4.808 4.340 0.002 0.000 0.287 1269 L C -0.552 176.277 176.870 -0.069 0.000 1.022 1269 L CA -0.570 54.069 54.840 -0.335 0.000 0.814 1269 L CB 0.749 42.538 42.059 -0.450 0.000 1.217 1269 L HN 0.474 nan 8.230 nan 0.000 0.420 1270 L N 1.732 123.011 121.223 0.093 0.000 2.350 1270 L HA 0.428 4.769 4.340 0.002 0.000 0.260 1270 L C 0.530 177.484 176.870 0.139 0.000 1.015 1270 L CA -0.646 54.251 54.840 0.095 0.000 0.821 1270 L CB 2.265 44.379 42.059 0.091 0.000 1.370 1270 L HN 0.396 nan 8.230 nan 0.000 0.416 1271 D N 0.655 121.087 120.400 0.055 0.000 2.117 1271 D HA -0.003 4.638 4.640 0.002 0.000 0.197 1271 D C 0.154 176.450 176.300 -0.008 0.000 0.987 1271 D CA 1.673 55.685 54.000 0.021 0.000 0.829 1271 D CB 0.324 41.118 40.800 -0.010 0.000 0.961 1271 D HN 0.038 nan 8.370 nan 0.000 0.460 1272 I N 1.174 121.745 120.570 0.002 0.000 2.499 1272 I HA 0.241 4.412 4.170 0.002 0.000 0.288 1272 I C -0.448 175.680 176.117 0.018 0.000 1.048 1272 I CA -0.705 60.585 61.300 -0.016 0.000 1.062 1272 I CB 1.843 39.831 38.000 -0.020 0.000 1.238 1272 I HN -0.081 nan 8.210 nan 0.000 0.426 1273 D N 2.778 123.187 120.400 0.016 0.000 2.825 1273 D HA 0.179 4.820 4.640 0.002 0.000 0.327 1273 D C 0.591 176.909 176.300 0.030 0.000 1.277 1273 D CA -0.248 53.780 54.000 0.047 0.000 0.950 1273 D CB 0.531 41.397 40.800 0.110 0.000 1.438 1273 D HN 0.267 nan 8.370 nan 0.000 0.526 1274 S N -1.074 114.653 115.700 0.046 0.000 2.507 1274 S HA -0.093 4.378 4.470 0.002 0.000 0.235 1274 S C 1.458 176.080 174.600 0.037 0.000 0.988 1274 S CA 1.200 59.420 58.200 0.034 0.000 0.944 1274 S CB -0.811 62.411 63.200 0.037 0.000 0.762 1274 S HN 0.620 nan 8.310 nan 0.000 0.526 1275 S N 0.341 116.077 115.700 0.060 0.000 2.575 1275 S HA 0.291 4.762 4.470 0.002 0.000 0.215 1275 S C 0.547 175.186 174.600 0.065 0.000 0.966 1275 S CA -0.482 57.768 58.200 0.084 0.000 0.911 1275 S CB -0.331 62.954 63.200 0.141 0.000 0.780 1275 S HN 0.331 nan 8.310 nan 0.000 0.514 1276 S N 1.742 117.416 115.700 -0.044 0.000 2.573 1276 S HA 0.309 4.780 4.470 0.002 0.000 0.277 1276 S C 0.072 174.620 174.600 -0.087 0.000 1.346 1276 S CA -0.506 57.593 58.200 -0.168 0.000 1.034 1276 S CB 0.971 64.080 63.200 -0.152 0.000 0.879 1276 S HN 0.318 nan 8.310 nan 0.000 0.528 1277 V N 3.737 123.580 119.914 -0.119 0.000 2.488 1277 V HA 0.221 4.342 4.120 0.002 0.000 0.277 1277 V C 0.195 176.259 176.094 -0.049 0.000 1.046 1277 V CA -0.175 62.095 62.300 -0.051 0.000 0.986 1277 V CB 0.285 32.086 31.823 -0.038 0.000 0.989 1277 V HN 0.635 nan 8.190 nan 0.000 0.475 1278 I N 6.343 126.896 120.570 -0.029 0.000 2.342 1278 I HA 0.314 4.485 4.170 0.002 0.000 0.291 1278 I C 0.153 176.258 176.117 -0.020 0.000 1.010 1278 I CA -0.158 61.128 61.300 -0.025 0.000 1.308 1278 I CB 1.000 38.990 38.000 -0.017 0.000 1.400 1278 I HN 0.421 nan 8.210 nan 0.000 0.488 1279 L N 4.624 125.834 121.223 -0.021 0.000 2.469 1279 L HA 0.275 4.617 4.340 0.002 0.000 0.253 1279 L C 1.980 178.843 176.870 -0.013 0.000 1.143 1279 L CA 0.086 54.916 54.840 -0.017 0.000 0.804 1279 L CB 0.451 42.499 42.059 -0.019 0.000 1.214 1279 L HN 0.811 nan 8.230 nan 0.000 0.476 1280 E N 0.124 120.317 120.200 -0.010 0.000 2.240 1280 E HA -0.359 3.992 4.350 0.002 0.000 0.236 1280 E C 1.381 177.976 176.600 -0.008 0.000 1.085 1280 E CA 2.505 58.900 56.400 -0.008 0.000 0.979 1280 E CB -0.780 28.915 29.700 -0.008 0.000 0.845 1280 E HN 0.802 nan 8.360 nan 0.000 0.483 1281 D N -0.891 119.503 120.400 -0.009 0.000 2.358 1281 D HA 0.284 4.925 4.640 0.002 0.000 0.224 1281 D C 1.244 177.539 176.300 -0.009 0.000 1.123 1281 D CA 0.989 54.984 54.000 -0.008 0.000 0.833 1281 D CB -0.044 40.751 40.800 -0.008 0.000 0.946 1281 D HN 0.742 nan 8.370 nan 0.000 0.505 1282 G N 0.643 109.437 108.800 -0.010 0.000 2.217 1282 G HA2 -0.256 3.705 3.960 0.002 0.000 0.246 1282 G HA3 -0.256 3.705 3.960 0.002 0.000 0.246 1282 G C 0.511 175.403 174.900 -0.014 0.000 0.990 1282 G CA -0.017 45.076 45.100 -0.011 0.000 0.627 1282 G HN 0.302 nan 8.290 nan 0.000 0.522 1283 I N 2.346 122.907 120.570 -0.015 0.000 2.710 1283 I HA 0.203 4.374 4.170 0.002 0.000 0.286 1283 I C 0.969 177.072 176.117 -0.025 0.000 1.181 1283 I CA 0.549 61.837 61.300 -0.019 0.000 1.430 1283 I CB 0.162 38.151 38.000 -0.018 0.000 1.367 1283 I HN 0.064 nan 8.210 nan 0.000 0.577 1284 T N 6.881 121.417 114.554 -0.030 0.000 2.771 1284 T HA 0.167 4.518 4.350 0.002 0.000 0.291 1284 T C 0.376 175.045 174.700 -0.052 0.000 0.954 1284 T CA -0.683 61.392 62.100 -0.042 0.000 1.045 1284 T CB 0.948 69.791 68.868 -0.042 0.000 0.917 1284 T HN 0.414 nan 8.240 nan 0.000 0.484 1285 K N 3.633 123.993 120.400 -0.067 0.000 2.322 1285 K HA 0.272 4.593 4.320 0.002 0.000 0.283 1285 K C -0.232 176.303 176.600 -0.108 0.000 1.042 1285 K CA -0.521 55.720 56.287 -0.076 0.000 0.958 1285 K CB 0.369 32.822 32.500 -0.078 0.000 0.984 1285 K HN 0.534 nan 8.250 nan 0.000 0.473 1286 L N 4.170 125.341 121.223 -0.087 0.000 2.455 1286 L HA 0.041 4.382 4.340 0.002 0.000 0.272 1286 L C 0.383 177.170 176.870 -0.137 0.000 1.174 1286 L CA -0.499 54.285 54.840 -0.092 0.000 0.869 1286 L CB 0.182 42.209 42.059 -0.053 0.000 1.130 1286 L HN 0.651 nan 8.230 nan 0.000 0.474 1287 N N 1.538 120.127 118.700 -0.186 0.000 2.458 1287 N HA 0.095 4.836 4.740 0.002 0.000 0.258 1287 N C 0.116 175.606 175.510 -0.034 0.000 1.219 1287 N CA 0.054 52.947 53.050 -0.262 0.000 0.902 1287 N CB 0.737 39.095 38.487 -0.215 0.000 1.076 1287 N HN 0.672 nan 8.380 nan 0.000 0.455 1288 T N -1.813 112.753 114.554 0.021 0.000 2.938 1288 T HA 0.442 4.793 4.350 0.002 0.000 0.285 1288 T C 1.568 176.399 174.700 0.217 0.000 1.028 1288 T CA -0.836 61.322 62.100 0.097 0.000 1.005 1288 T CB 0.901 69.806 68.868 0.061 0.000 1.157 1288 T HN 0.112 nan 8.240 nan 0.000 0.550 1289 I N 0.911 121.582 120.570 0.169 0.000 2.226 1289 I HA -0.022 4.149 4.170 0.002 0.000 0.245 1289 I C 2.794 179.015 176.117 0.174 0.000 1.100 1289 I CA 1.943 63.353 61.300 0.183 0.000 1.374 1289 I CB -1.843 36.214 38.000 0.094 0.000 1.057 1289 I HN 0.977 nan 8.210 nan 0.000 0.413 1290 G N -0.366 108.503 108.800 0.115 0.000 2.432 1290 G HA2 -0.322 3.639 3.960 0.002 0.000 0.219 1290 G HA3 -0.322 3.639 3.960 0.002 0.000 0.219 1290 G C 1.592 176.530 174.900 0.064 0.000 1.135 1290 G CA 1.125 46.271 45.100 0.077 0.000 0.767 1290 G HN 0.469 nan 8.290 nan 0.000 0.550 1291 H N -0.588 118.463 119.070 -0.032 0.000 2.387 1291 H HA -0.099 4.458 4.556 0.002 0.000 0.299 1291 H C 1.616 176.830 175.328 -0.189 0.000 1.099 1291 H CA 1.454 57.408 56.048 -0.156 0.000 1.315 1291 H CB -0.146 29.444 29.762 -0.286 0.000 1.380 1291 H HN 0.428 nan 8.280 nan 0.000 0.513 1292 Y N 0.633 120.920 120.300 -0.021 0.000 2.466 1292 Y HA 0.131 4.682 4.550 0.002 0.000 0.272 1292 Y C 0.101 175.964 175.900 -0.062 0.000 1.169 1292 Y CA 0.445 58.505 58.100 -0.066 0.000 1.285 1292 Y CB 0.058 38.533 38.460 0.025 0.000 1.078 1292 Y HN 0.228 nan 8.280 nan 0.000 0.523 1293 E N 0.468 120.711 120.200 0.070 0.000 2.240 1293 E HA -0.232 4.119 4.350 0.002 0.000 0.194 1293 E C -0.876 175.756 176.600 0.052 0.000 1.385 1293 E CA 0.282 56.703 56.400 0.035 0.000 0.686 1293 E CB -1.718 27.980 29.700 -0.003 0.000 1.125 1293 E HN 0.405 nan 8.360 nan 0.000 0.359 1294 I N 1.261 121.870 120.570 0.064 0.000 2.359 1294 I HA 0.235 4.406 4.170 0.002 0.000 0.294 1294 I C 0.551 176.685 176.117 0.028 0.000 0.987 1294 I CA -0.393 60.932 61.300 0.043 0.000 1.225 1294 I CB 1.646 39.675 38.000 0.048 0.000 1.366 1294 I HN 0.076 nan 8.210 nan 0.000 0.466 1295 S N 4.491 120.201 115.700 0.017 0.000 2.681 1295 S HA 0.386 4.858 4.470 0.002 0.000 0.299 1295 S C -0.248 174.358 174.600 0.011 0.000 1.113 1295 S CA -0.960 57.248 58.200 0.013 0.000 1.013 1295 S CB 1.006 64.211 63.200 0.009 0.000 1.076 1295 S HN 0.511 nan 8.310 nan 0.000 0.534 1296 N N 1.284 119.990 118.700 0.011 0.000 2.219 1296 N HA 0.084 4.825 4.740 0.002 0.000 0.263 1296 N C 1.237 176.751 175.510 0.007 0.000 1.269 1296 N CA 1.662 54.718 53.050 0.010 0.000 0.831 1296 N CB 0.185 38.677 38.487 0.010 0.000 1.059 1296 N HN 1.071 nan 8.380 nan 0.000 0.475 1297 G N 1.021 109.825 108.800 0.007 0.000 2.179 1297 G HA2 -0.298 3.663 3.960 0.002 0.000 0.260 1297 G HA3 -0.298 3.663 3.960 0.002 0.000 0.260 1297 G C 0.146 175.047 174.900 0.001 0.000 0.977 1297 G CA 0.357 45.460 45.100 0.006 0.000 0.641 1297 G HN 0.590 nan 8.290 nan 0.000 0.533 1298 S N 1.005 116.704 115.700 -0.001 0.000 2.560 1298 S HA 0.461 4.932 4.470 0.002 0.000 0.284 1298 S C 0.712 175.304 174.600 -0.014 0.000 1.327 1298 S CA 0.618 58.814 58.200 -0.007 0.000 1.055 1298 S CB 1.001 64.196 63.200 -0.008 0.000 0.868 1298 S HN 0.441 nan 8.310 nan 0.000 0.506 1299 T N 4.571 119.114 114.554 -0.018 0.000 2.780 1299 T HA 0.396 4.747 4.350 0.002 0.000 0.294 1299 T C -0.139 174.536 174.700 -0.041 0.000 0.949 1299 T CA -0.356 61.729 62.100 -0.025 0.000 1.074 1299 T CB 0.073 68.930 68.868 -0.018 0.000 0.910 1299 T HN 0.283 nan 8.240 nan 0.000 0.501 1300 I N 3.231 123.765 120.570 -0.060 0.000 2.465 1300 I HA 0.459 4.630 4.170 0.002 0.000 0.291 1300 I C 0.010 176.063 176.117 -0.106 0.000 1.014 1300 I CA -1.203 60.049 61.300 -0.081 0.000 1.093 1300 I CB 1.800 39.739 38.000 -0.101 0.000 1.267 1300 I HN 0.483 nan 8.210 nan 0.000 0.431 1301 K N 5.472 125.833 120.400 -0.064 0.000 2.235 1301 K HA 0.539 4.860 4.320 0.002 0.000 0.266 1301 K C -1.308 175.284 176.600 -0.013 0.000 0.980 1301 K CA -0.405 55.855 56.287 -0.045 0.000 0.849 1301 K CB 1.452 33.959 32.500 0.012 0.000 1.098 1301 K HN 0.363 nan 8.250 nan 0.000 0.445 1302 V N 6.925 126.737 119.914 -0.170 0.000 2.385 1302 V HA 0.439 4.560 4.120 0.002 0.000 0.269 1302 V C -0.487 175.642 176.094 0.059 0.000 1.043 1302 V CA -0.434 61.752 62.300 -0.190 0.000 0.906 1302 V CB -0.526 30.964 31.823 -0.554 0.000 0.995 1302 V HN 0.708 nan 8.190 nan 0.000 0.467 1303 F N 2.407 122.353 119.950 -0.008 0.000 2.593 1303 F HA 0.903 5.431 4.527 0.002 0.000 0.320 1303 F C -0.044 175.817 175.800 0.101 0.000 1.060 1303 F CA -1.443 56.592 58.000 0.058 0.000 0.940 1303 F CB 1.268 40.280 39.000 0.020 0.000 1.268 1303 F HN 0.367 nan 8.300 nan 0.000 0.475 1304 K N 1.453 121.994 120.400 0.235 0.000 2.297 1304 K HA 0.686 5.007 4.320 0.002 0.000 0.286 1304 K C -0.071 176.622 176.600 0.154 0.000 1.053 1304 K CA -0.161 56.202 56.287 0.128 0.000 0.940 1304 K CB -0.261 32.318 32.500 0.131 0.000 1.019 1304 K HN 1.191 nan 8.250 nan 0.000 0.475 1305 K N 0.000 120.417 120.400 0.028 0.000 2.780 1305 K HA 0.000 4.321 4.320 0.002 0.000 0.191 1305 K CA 0.000 56.333 56.287 0.076 0.000 0.838 1305 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 1305 K HN 0.000 nan 8.250 nan 0.000 0.543