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_A DATA FIRST_RESID 1196 DATA SEQUENCE QGTVALNVVF EKIPENESAD VCRNISVNVL DCDTIGQAKE KIFQAFLSKN DATA SEQUENCE GSPYGLQLNE IGLELQMGTR QKELLDIDSS SVILEDGITK LNTIGHYEIS DATA SEQUENCE NGSTIKVFKK 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 1196 Q HA 0.000 nan 4.340 nan 0.000 0.214 1196 Q C 0.000 176.007 176.000 0.011 0.000 1.003 1196 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 1196 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 1197 G N 1.350 110.158 108.800 0.013 0.000 2.395 1197 G HA2 0.580 4.538 3.960 -0.003 0.000 0.283 1197 G HA3 0.580 4.538 3.960 -0.003 0.000 0.283 1197 G C 0.060 174.969 174.900 0.015 0.000 1.178 1197 G CA 0.326 45.434 45.100 0.013 0.000 0.837 1197 G HN 0.754 nan 8.290 nan 0.000 0.518 1198 T N 0.751 115.313 114.554 0.015 0.000 2.889 1198 T HA 0.412 4.761 4.350 -0.003 0.000 0.291 1198 T C 0.065 174.775 174.700 0.017 0.000 0.995 1198 T CA -0.061 62.049 62.100 0.016 0.000 1.092 1198 T CB 1.424 70.301 68.868 0.015 0.000 0.954 1198 T HN 0.280 nan 8.240 nan 0.000 0.506 1199 V N 2.442 122.367 119.914 0.018 0.000 2.407 1199 V HA 0.617 4.735 4.120 -0.003 0.000 0.291 1199 V C 0.245 176.349 176.094 0.017 0.000 1.018 1199 V CA -1.307 61.004 62.300 0.018 0.000 0.842 1199 V CB 1.318 33.153 31.823 0.020 0.000 0.996 1199 V HN 1.074 nan 8.190 nan 0.000 0.426 1200 A N 6.640 129.469 122.820 0.016 0.000 2.404 1200 A HA 0.732 5.050 4.320 -0.003 0.000 0.273 1200 A C -0.400 177.192 177.584 0.013 0.000 1.144 1200 A CA -0.088 51.959 52.037 0.017 0.000 0.806 1200 A CB -0.057 18.953 19.000 0.017 0.000 1.080 1200 A HN 0.823 nan 8.150 nan 0.000 0.509 1201 L N 2.990 124.221 121.223 0.013 0.000 2.317 1201 L HA 0.352 4.690 4.340 -0.003 0.000 0.281 1201 L C 0.032 176.907 176.870 0.009 0.000 1.024 1201 L CA -0.767 54.075 54.840 0.003 0.000 0.810 1201 L CB 1.362 43.415 42.059 -0.010 0.000 1.240 1201 L HN 0.587 nan 8.230 nan 0.000 0.427 1202 N N 2.486 121.188 118.700 0.003 0.000 2.482 1202 N HA 0.207 4.945 4.740 -0.003 0.000 0.242 1202 N C -0.790 174.717 175.510 -0.006 0.000 1.100 1202 N CA -0.079 52.978 53.050 0.012 0.000 0.946 1202 N CB 1.498 39.992 38.487 0.012 0.000 1.227 1202 N HN 0.214 nan 8.380 nan 0.000 0.508 1203 V N 2.573 122.487 119.914 -0.001 0.000 2.439 1203 V HA 0.315 4.433 4.120 -0.003 0.000 0.282 1203 V C 0.460 176.522 176.094 -0.053 0.000 1.039 1203 V CA -0.715 61.528 62.300 -0.097 0.000 0.913 1203 V CB 1.762 33.477 31.823 -0.180 0.000 0.983 1203 V HN 0.182 nan 8.190 nan 0.000 0.460 1204 V N 5.448 125.291 119.914 -0.118 0.000 2.384 1204 V HA 0.480 4.598 4.120 -0.003 0.000 0.287 1204 V C -0.467 175.571 176.094 -0.093 0.000 1.020 1204 V CA -0.475 61.829 62.300 0.006 0.000 0.850 1204 V CB 1.241 33.082 31.823 0.030 0.000 0.987 1204 V HN 0.646 nan 8.190 nan 0.000 0.436 1205 F N 2.101 122.097 119.950 0.076 0.000 2.404 1205 F HA 0.384 4.911 4.527 -0.001 0.000 0.339 1205 F C 0.806 176.703 175.800 0.163 0.000 1.105 1205 F CA -0.410 57.628 58.000 0.064 0.000 1.087 1205 F CB 1.056 40.108 39.000 0.087 0.000 1.143 1205 F HN 0.499 nan 8.300 nan 0.000 0.491 1206 E N 2.315 122.726 120.200 0.351 0.000 2.376 1206 E HA 0.231 4.580 4.350 -0.003 0.000 0.266 1206 E C -0.132 176.662 176.600 0.322 0.000 1.009 1206 E CA -0.522 56.057 56.400 0.299 0.000 0.902 1206 E CB 0.642 30.509 29.700 0.279 0.000 0.972 1206 E HN 0.657 nan 8.360 nan 0.000 0.439 1207 K N 5.333 125.859 120.400 0.209 0.000 2.383 1207 K HA 0.280 4.598 4.320 -0.003 0.000 0.286 1207 K C -0.021 176.625 176.600 0.076 0.000 1.051 1207 K CA 0.224 56.596 56.287 0.143 0.000 0.974 1207 K CB -0.485 32.077 32.500 0.105 0.000 0.968 1207 K HN 0.545 nan 8.250 nan 0.000 0.475 1208 I N -0.729 119.840 120.570 -0.001 0.000 2.934 1208 I HA 0.597 4.765 4.170 -0.003 0.000 0.306 1208 I C -2.008 174.055 176.117 -0.090 0.000 1.110 1208 I CA -2.859 58.403 61.300 -0.064 0.000 1.019 1208 I CB 2.847 40.754 38.000 -0.154 0.000 1.227 1208 I HN 0.343 nan 8.210 nan 0.000 0.434 1209 P HA -0.003 nan 4.420 nan 0.000 0.229 1209 P C 0.799 178.045 177.300 -0.091 0.000 1.160 1209 P CA 1.050 64.113 63.100 -0.062 0.000 0.777 1209 P CB 0.240 31.915 31.700 -0.042 0.000 0.814 1210 E N -0.059 120.057 120.200 -0.140 0.000 2.478 1210 E HA -0.046 4.303 4.350 -0.003 0.000 0.198 1210 E C 0.428 176.902 176.600 -0.211 0.000 1.046 1210 E CA 0.188 56.484 56.400 -0.173 0.000 0.870 1210 E CB -0.738 28.833 29.700 -0.214 0.000 0.818 1210 E HN 0.523 nan 8.360 nan 0.000 0.527 1211 N N -0.061 118.513 118.700 -0.211 0.000 2.444 1211 N HA 0.112 4.851 4.740 -0.003 0.000 0.255 1211 N C 1.387 176.862 175.510 -0.058 0.000 1.255 1211 N CA 0.314 53.280 53.050 -0.140 0.000 0.933 1211 N CB 0.548 38.998 38.487 -0.062 0.000 1.143 1211 N HN 0.158 nan 8.380 nan 0.000 0.453 1212 E N 0.584 120.776 120.200 -0.014 0.000 2.047 1212 E HA -0.004 4.344 4.350 -0.003 0.000 0.191 1212 E C 0.977 177.571 176.600 -0.010 0.000 0.987 1212 E CA 1.724 58.117 56.400 -0.012 0.000 0.799 1212 E CB -0.587 29.113 29.700 0.000 0.000 0.752 1212 E HN 0.762 nan 8.360 nan 0.000 0.449 1213 S N -2.124 113.576 115.700 -0.000 0.000 2.732 1213 S HA 0.763 5.231 4.470 -0.003 0.000 0.293 1213 S C 1.132 175.737 174.600 0.008 0.000 1.159 1213 S CA 0.132 58.331 58.200 -0.002 0.000 0.847 1213 S CB 1.089 64.285 63.200 -0.006 0.000 1.169 1213 S HN 0.959 nan 8.310 nan 0.000 0.501 1214 A N -0.319 122.505 122.820 0.007 0.000 2.218 1214 A HA 0.224 4.542 4.320 -0.003 0.000 0.209 1214 A C 0.929 178.524 177.584 0.017 0.000 1.168 1214 A CA 0.924 52.971 52.037 0.017 0.000 0.804 1214 A CB -0.217 18.791 19.000 0.013 0.000 0.834 1214 A HN 0.667 nan 8.150 nan 0.000 0.482 1215 D N 0.410 120.812 120.400 0.004 0.000 2.355 1215 D HA 0.048 4.686 4.640 -0.003 0.000 0.218 1215 D C 0.955 177.242 176.300 -0.020 0.000 1.004 1215 D CA 0.556 54.552 54.000 -0.006 0.000 0.880 1215 D CB 0.048 40.839 40.800 -0.015 0.000 0.911 1215 D HN 0.368 nan 8.370 nan 0.000 0.528 1216 V N 0.369 120.274 119.914 -0.015 0.000 2.814 1216 V HA -0.092 4.026 4.120 -0.003 0.000 0.307 1216 V C 0.797 176.846 176.094 -0.074 0.000 1.089 1216 V CA -1.232 61.029 62.300 -0.064 0.000 1.212 1216 V CB 0.394 32.222 31.823 0.008 0.000 0.912 1216 V HN 0.143 nan 8.190 nan 0.000 0.497 1217 C N 6.429 125.624 119.300 -0.176 0.000 2.566 1217 C HA 0.465 4.923 4.460 -0.003 0.000 0.393 1217 C C 1.478 176.396 174.990 -0.120 0.000 1.309 1217 C CA -0.323 58.618 59.018 -0.129 0.000 1.801 1217 C CB -0.625 27.024 27.740 -0.151 0.000 2.493 1217 C HN 1.062 nan 8.230 nan 0.000 0.575 1218 R N 3.040 123.578 120.500 0.064 0.000 2.472 1218 R HA 0.182 4.520 4.340 -0.003 0.000 0.279 1218 R C -0.507 176.011 176.300 0.363 0.000 0.953 1218 R CA 0.073 56.328 56.100 0.258 0.000 1.088 1218 R CB 0.034 30.511 30.300 0.295 0.000 1.197 1218 R HN 0.712 nan 8.270 nan 0.000 0.536 1219 N N 0.967 119.793 118.700 0.211 0.000 2.573 1219 N HA 0.382 5.120 4.740 -0.003 0.000 0.262 1219 N C -1.380 174.220 175.510 0.150 0.000 1.029 1219 N CA -0.242 52.919 53.050 0.185 0.000 0.882 1219 N CB 1.680 40.231 38.487 0.107 0.000 1.204 1219 N HN -0.060 nan 8.380 nan 0.000 0.519 1220 I N 0.215 120.909 120.570 0.206 0.000 2.582 1220 I HA 0.340 4.509 4.170 -0.003 0.000 0.292 1220 I C -0.303 175.890 176.117 0.127 0.000 1.066 1220 I CA -0.913 60.484 61.300 0.160 0.000 1.053 1220 I CB 2.176 40.310 38.000 0.224 0.000 1.241 1220 I HN 0.302 nan 8.210 nan 0.000 0.421 1221 S N 4.419 120.167 115.700 0.080 0.000 2.489 1221 S HA 0.584 5.053 4.470 -0.003 0.000 0.277 1221 S C -0.667 173.973 174.600 0.067 0.000 1.230 1221 S CA -0.373 57.862 58.200 0.060 0.000 1.053 1221 S CB 0.472 63.696 63.200 0.039 0.000 0.955 1221 S HN 0.338 nan 8.310 nan 0.000 0.488 1222 V N 6.365 126.317 119.914 0.062 0.000 2.525 1222 V HA 0.383 4.502 4.120 -0.003 0.000 0.299 1222 V C -0.395 175.725 176.094 0.042 0.000 1.034 1222 V CA -1.238 61.101 62.300 0.065 0.000 0.863 1222 V CB 1.777 33.652 31.823 0.087 0.000 0.999 1222 V HN 0.802 nan 8.190 nan 0.000 0.423 1223 N N 2.986 121.709 118.700 0.039 0.000 2.518 1223 N HA 0.506 5.244 4.740 -0.003 0.000 0.266 1223 N C -0.093 175.434 175.510 0.029 0.000 1.196 1223 N CA 0.015 53.083 53.050 0.030 0.000 0.947 1223 N CB 1.847 40.350 38.487 0.027 0.000 1.098 1223 N HN 0.692 nan 8.380 nan 0.000 0.450 1224 V N -0.951 118.977 119.914 0.023 0.000 3.119 1224 V HA 0.662 4.781 4.120 -0.003 0.000 0.311 1224 V C -0.522 175.584 176.094 0.021 0.000 1.259 1224 V CA -1.021 61.291 62.300 0.021 0.000 1.067 1224 V CB 1.510 33.343 31.823 0.017 0.000 1.123 1224 V HN 0.351 nan 8.190 nan 0.000 0.463 1225 L N 1.046 122.281 121.223 0.021 0.000 2.342 1225 L HA 0.510 4.849 4.340 -0.003 0.000 0.271 1225 L C 0.879 177.765 176.870 0.026 0.000 1.008 1225 L CA -0.677 54.175 54.840 0.021 0.000 0.818 1225 L CB 2.012 44.081 42.059 0.017 0.000 1.296 1225 L HN 0.960 nan 8.230 nan 0.000 0.427 1226 D N -0.400 120.016 120.400 0.027 0.000 2.221 1226 D HA -0.166 4.472 4.640 -0.003 0.000 0.204 1226 D C 1.443 177.766 176.300 0.038 0.000 0.982 1226 D CA 1.235 55.256 54.000 0.035 0.000 0.857 1226 D CB -0.284 40.534 40.800 0.030 0.000 0.934 1226 D HN 0.462 nan 8.370 nan 0.000 0.475 1227 C N 0.389 119.706 119.300 0.028 0.000 2.626 1227 C HA 0.137 4.595 4.460 -0.003 0.000 0.266 1227 C C 0.422 175.425 174.990 0.021 0.000 1.317 1227 C CA -0.909 58.123 59.018 0.024 0.000 1.716 1227 C CB -1.100 26.649 27.740 0.015 0.000 1.819 1227 C HN 0.156 nan 8.230 nan 0.000 0.578 1228 D N 2.617 123.031 120.400 0.023 0.000 2.458 1228 D HA 0.108 4.746 4.640 -0.003 0.000 0.243 1228 D C 0.875 177.189 176.300 0.023 0.000 1.146 1228 D CA 0.708 54.719 54.000 0.018 0.000 0.877 1228 D CB 0.911 41.721 40.800 0.017 0.000 1.176 1228 D HN 0.425 nan 8.370 nan 0.000 0.461 1229 T N -0.138 114.423 114.554 0.010 0.000 2.802 1229 T HA 0.037 4.385 4.350 -0.003 0.000 0.305 1229 T C 1.825 176.534 174.700 0.016 0.000 1.053 1229 T CA -0.837 61.270 62.100 0.012 0.000 1.058 1229 T CB 0.648 69.511 68.868 -0.007 0.000 0.988 1229 T HN 0.125 nan 8.240 nan 0.000 0.539 1230 I N 1.802 122.391 120.570 0.032 0.000 2.264 1230 I HA -0.045 4.123 4.170 -0.003 0.000 0.248 1230 I C 2.740 178.834 176.117 -0.039 0.000 1.111 1230 I CA 1.642 62.949 61.300 0.013 0.000 1.382 1230 I CB -2.161 35.865 38.000 0.043 0.000 1.060 1230 I HN 0.982 nan 8.210 nan 0.000 0.418 1231 G N 0.015 108.789 108.800 -0.043 0.000 2.421 1231 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.216 1231 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.216 1231 G C 1.551 176.405 174.900 -0.077 0.000 1.171 1231 G CA 0.353 45.408 45.100 -0.074 0.000 0.775 1231 G HN 0.425 nan 8.290 nan 0.000 0.543 1232 Q N 0.198 119.971 119.800 -0.045 0.000 2.135 1232 Q HA -0.068 4.271 4.340 -0.003 0.000 0.204 1232 Q C 2.989 178.969 176.000 -0.034 0.000 0.981 1232 Q CA 1.281 57.064 55.803 -0.033 0.000 0.856 1232 Q CB -0.273 28.457 28.738 -0.014 0.000 0.902 1232 Q HN 0.495 nan 8.270 nan 0.000 0.425 1233 A N 1.399 124.198 122.820 -0.034 0.000 1.898 1233 A HA -0.183 4.135 4.320 -0.003 0.000 0.216 1233 A C 1.929 179.478 177.584 -0.059 0.000 1.181 1233 A CA 1.232 53.250 52.037 -0.031 0.000 0.620 1233 A CB -0.240 18.745 19.000 -0.025 0.000 0.819 1233 A HN 0.146 nan 8.150 nan 0.000 0.442 1234 K N -0.182 120.150 120.400 -0.113 0.000 2.057 1234 K HA -0.178 4.141 4.320 -0.003 0.000 0.207 1234 K C 1.901 178.368 176.600 -0.222 0.000 1.049 1234 K CA 1.654 57.817 56.287 -0.206 0.000 0.931 1234 K CB -0.233 32.089 32.500 -0.298 0.000 0.714 1234 K HN 0.660 nan 8.250 nan 0.000 0.440 1235 E N 0.877 120.985 120.200 -0.153 0.000 2.077 1235 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 1235 E C 1.949 178.573 176.600 0.041 0.000 0.989 1235 E CA 1.164 57.517 56.400 -0.077 0.000 0.800 1235 E CB -0.001 29.679 29.700 -0.033 0.000 0.746 1235 E HN 0.239 nan 8.360 nan 0.000 0.452 1236 K N 0.460 120.880 120.400 0.034 0.000 2.147 1236 K HA -0.090 4.228 4.320 -0.003 0.000 0.205 1236 K C 2.091 178.774 176.600 0.139 0.000 1.049 1236 K CA 0.870 57.203 56.287 0.076 0.000 0.936 1236 K CB -0.028 32.501 32.500 0.048 0.000 0.722 1236 K HN 0.139 nan 8.250 nan 0.000 0.446 1237 I N -0.077 120.578 120.570 0.142 0.000 2.353 1237 I HA -0.222 3.946 4.170 -0.003 0.000 0.248 1237 I C 1.833 178.242 176.117 0.486 0.000 1.119 1237 I CA 0.836 62.284 61.300 0.247 0.000 1.417 1237 I CB -0.106 37.956 38.000 0.104 0.000 1.078 1237 I HN 0.020 nan 8.210 nan 0.000 0.421 1238 F N 1.154 121.193 119.950 0.148 0.000 2.113 1238 F HA -0.232 4.293 4.527 -0.003 0.000 0.297 1238 F C 2.730 178.636 175.800 0.177 0.000 1.103 1238 F CA 1.509 59.604 58.000 0.159 0.000 1.248 1238 F CB -1.062 37.990 39.000 0.086 0.000 0.999 1238 F HN 0.077 nan 8.300 nan 0.000 0.475 1239 Q N 0.630 120.631 119.800 0.336 0.000 2.077 1239 Q HA -0.179 4.159 4.340 -0.003 0.000 0.206 1239 Q C 2.159 178.265 176.000 0.177 0.000 0.989 1239 Q CA 2.315 58.242 55.803 0.208 0.000 0.853 1239 Q CB -0.673 28.152 28.738 0.145 0.000 0.907 1239 Q HN 0.306 nan 8.270 nan 0.000 0.418 1240 A N -0.723 122.217 122.820 0.199 0.000 1.930 1240 A HA -0.101 4.217 4.320 -0.003 0.000 0.217 1240 A C 2.016 179.668 177.584 0.114 0.000 1.175 1240 A CA 1.148 53.275 52.037 0.149 0.000 0.627 1240 A CB -0.958 18.145 19.000 0.172 0.000 0.815 1240 A HN 0.559 nan 8.150 nan 0.000 0.443 1241 F N 0.173 120.132 119.950 0.016 0.000 2.095 1241 F HA -0.204 4.321 4.527 -0.004 0.000 0.298 1241 F C 1.905 177.619 175.800 -0.143 0.000 1.104 1241 F CA 1.979 59.852 58.000 -0.212 0.000 1.232 1241 F CB -0.192 38.547 39.000 -0.435 0.000 0.987 1241 F HN 0.236 nan 8.300 nan 0.000 0.475 1242 L N -0.146 121.171 121.223 0.155 0.000 2.056 1242 L HA -0.152 4.187 4.340 -0.003 0.000 0.207 1242 L C 2.394 179.250 176.870 -0.024 0.000 1.078 1242 L CA 2.113 57.002 54.840 0.081 0.000 0.749 1242 L CB -1.139 40.988 42.059 0.113 0.000 0.901 1242 L HN 0.084 nan 8.230 nan 0.000 0.433 1243 S N -0.559 115.136 115.700 -0.007 0.000 2.399 1243 S HA -0.211 4.257 4.470 -0.003 0.000 0.231 1243 S C 1.935 176.489 174.600 -0.078 0.000 1.022 1243 S CA 1.583 59.768 58.200 -0.026 0.000 0.983 1243 S CB -0.260 62.941 63.200 0.002 0.000 0.803 1243 S HN 0.400 nan 8.310 nan 0.000 0.480 1244 K N 1.800 122.115 120.400 -0.142 0.000 2.098 1244 K HA 0.154 4.472 4.320 -0.003 0.000 0.203 1244 K C 1.391 177.844 176.600 -0.246 0.000 1.051 1244 K CA 1.060 57.234 56.287 -0.189 0.000 0.957 1244 K CB -0.076 32.286 32.500 -0.230 0.000 0.738 1244 K HN 0.095 nan 8.250 nan 0.000 0.447 1245 N N -0.424 118.053 118.700 -0.372 0.000 2.299 1245 N HA 0.082 4.820 4.740 -0.003 0.000 0.187 1245 N C 0.437 175.831 175.510 -0.193 0.000 1.099 1245 N CA 0.911 53.736 53.050 -0.376 0.000 0.867 1245 N CB 0.887 38.931 38.487 -0.738 0.000 0.974 1245 N HN 0.426 nan 8.380 nan 0.000 0.477 1246 G N 1.163 109.884 108.800 -0.132 0.000 2.180 1246 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.263 1246 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.263 1246 G C -0.008 174.874 174.900 -0.030 0.000 0.989 1246 G CA 1.116 46.178 45.100 -0.064 0.000 0.692 1246 G HN 0.583 nan 8.290 nan 0.000 0.526 1247 S N -1.114 114.579 115.700 -0.012 0.000 2.556 1247 S HA 0.841 5.309 4.470 -0.003 0.000 0.271 1247 S C -2.936 171.766 174.600 0.171 0.000 1.135 1247 S CA -0.980 57.252 58.200 0.052 0.000 0.858 1247 S CB 3.563 66.790 63.200 0.045 0.000 1.114 1247 S HN 0.206 nan 8.310 nan 0.000 0.468 1248 P HA 0.208 nan 4.420 nan 0.000 0.276 1248 P C 0.193 177.440 177.300 -0.088 0.000 1.261 1248 P CA -0.470 62.662 63.100 0.054 0.000 0.800 1248 P CB 0.398 32.062 31.700 -0.060 0.000 1.066 1249 Y N 1.121 120.950 120.300 -0.786 0.000 2.145 1249 Y HA -0.055 4.494 4.550 -0.002 0.000 0.286 1249 Y C 1.937 177.493 175.900 -0.574 0.000 1.145 1249 Y CA 2.843 60.218 58.100 -1.209 0.000 1.148 1249 Y CB -0.732 36.883 38.460 -1.409 0.000 0.981 1249 Y HN 0.690 nan 8.280 nan 0.000 0.507 1250 G N -1.285 107.229 108.800 -0.476 0.000 2.336 1250 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.194 1250 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.194 1250 G C -0.027 174.748 174.900 -0.209 0.000 0.999 1250 G CA 0.052 44.959 45.100 -0.322 0.000 0.669 1250 G HN 0.311 nan 8.290 nan 0.000 0.482 1251 L N 0.676 121.796 121.223 -0.171 0.000 2.335 1251 L HA 0.646 4.984 4.340 -0.003 0.000 0.268 1251 L C 0.818 177.809 176.870 0.202 0.000 1.016 1251 L CA -1.127 53.727 54.840 0.023 0.000 0.805 1251 L CB 1.040 43.152 42.059 0.088 0.000 1.311 1251 L HN 0.142 nan 8.230 nan 0.000 0.456 1252 Q N -0.067 119.850 119.800 0.195 0.000 2.256 1252 Q HA 0.258 4.596 4.340 -0.003 0.000 0.232 1252 Q C 0.864 176.988 176.000 0.208 0.000 0.965 1252 Q CA -0.462 55.474 55.803 0.221 0.000 0.908 1252 Q CB 1.412 30.207 28.738 0.094 0.000 1.209 1252 Q HN 0.492 nan 8.270 nan 0.000 0.489 1253 L N 1.208 122.446 121.223 0.026 0.000 2.131 1253 L HA -0.236 4.102 4.340 -0.003 0.000 0.210 1253 L C 1.816 178.605 176.870 -0.134 0.000 1.092 1253 L CA 1.550 56.242 54.840 -0.247 0.000 0.759 1253 L CB -0.562 41.279 42.059 -0.365 0.000 0.903 1253 L HN 0.758 nan 8.230 nan 0.000 0.435 1254 N N -0.541 118.121 118.700 -0.063 0.000 2.512 1254 N HA -0.190 4.548 4.740 -0.003 0.000 0.183 1254 N C 1.310 176.798 175.510 -0.037 0.000 1.073 1254 N CA 0.852 53.871 53.050 -0.051 0.000 0.911 1254 N CB -0.199 38.271 38.487 -0.029 0.000 0.964 1254 N HN 0.378 nan 8.380 nan 0.000 0.447 1255 E N -0.240 119.956 120.200 -0.006 0.000 2.474 1255 E HA 0.151 4.500 4.350 -0.003 0.000 0.194 1255 E C 0.344 176.925 176.600 -0.031 0.000 1.041 1255 E CA -0.061 56.340 56.400 0.002 0.000 0.874 1255 E CB 0.183 29.906 29.700 0.037 0.000 0.914 1255 E HN 0.662 nan 8.360 nan 0.000 0.498 1256 I N -3.021 117.507 120.570 -0.070 0.000 2.910 1256 I HA 0.720 4.888 4.170 -0.003 0.000 0.310 1256 I C 0.158 176.021 176.117 -0.424 0.000 1.043 1256 I CA -1.079 60.101 61.300 -0.200 0.000 1.053 1256 I CB 2.050 40.035 38.000 -0.024 0.000 1.242 1256 I HN -0.204 nan 8.210 nan 0.000 0.452 1257 G N 3.349 111.627 108.800 -0.870 0.000 2.605 1257 G HA2 0.706 4.664 3.960 -0.003 0.000 0.296 1257 G HA3 0.706 4.664 3.960 -0.003 0.000 0.296 1257 G C -1.435 173.091 174.900 -0.623 0.000 1.304 1257 G CA -0.986 43.570 45.100 -0.906 0.000 0.941 1257 G HN 0.636 nan 8.290 nan 0.000 0.475 1258 L N 0.781 121.915 121.223 -0.148 0.000 2.322 1258 L HA 0.530 4.868 4.340 -0.003 0.000 0.281 1258 L C -0.372 176.606 176.870 0.181 0.000 1.014 1258 L CA -0.727 54.118 54.840 0.008 0.000 0.815 1258 L CB 2.049 44.050 42.059 -0.096 0.000 1.247 1258 L HN 0.419 nan 8.230 nan 0.000 0.421 1259 E N 3.255 123.560 120.200 0.175 0.000 2.176 1259 E HA 0.323 4.671 4.350 -0.003 0.000 0.267 1259 E C -1.201 175.375 176.600 -0.040 0.000 0.893 1259 E CA -1.010 55.411 56.400 0.035 0.000 0.761 1259 E CB 3.266 32.936 29.700 -0.050 0.000 1.133 1259 E HN 0.273 nan 8.360 nan 0.000 0.409 1260 L N 2.359 123.532 121.223 -0.083 0.000 2.319 1260 L HA 0.084 4.422 4.340 -0.003 0.000 0.280 1260 L C -0.271 176.564 176.870 -0.059 0.000 1.099 1260 L CA 0.098 54.890 54.840 -0.080 0.000 0.828 1260 L CB 1.235 43.230 42.059 -0.106 0.000 1.150 1260 L HN 0.241 nan 8.230 nan 0.000 0.442 1261 Q N 6.697 126.470 119.800 -0.045 0.000 2.361 1261 Q HA 0.383 4.721 4.340 -0.003 0.000 0.250 1261 Q C 0.034 176.018 176.000 -0.027 0.000 1.023 1261 Q CA 0.033 55.814 55.803 -0.036 0.000 0.915 1261 Q CB 0.793 29.513 28.738 -0.030 0.000 1.238 1261 Q HN 0.718 nan 8.270 nan 0.000 0.451 1262 M N 2.618 122.203 119.600 -0.025 0.000 3.028 1262 M HA 0.322 4.801 4.480 -0.003 0.000 0.296 1262 M C 1.451 177.743 176.300 -0.013 0.000 1.314 1262 M CA -0.029 55.262 55.300 -0.016 0.000 1.383 1262 M CB 0.077 32.670 32.600 -0.012 0.000 1.128 1262 M HN 0.978 nan 8.290 nan 0.000 0.544 1263 G N 1.462 110.255 108.800 -0.012 0.000 2.752 1263 G HA2 -0.483 3.475 3.960 -0.003 0.000 0.349 1263 G HA3 -0.483 3.475 3.960 -0.003 0.000 0.349 1263 G C 1.014 175.906 174.900 -0.013 0.000 1.181 1263 G CA 1.423 46.517 45.100 -0.010 0.000 0.949 1263 G HN 0.609 nan 8.290 nan 0.000 0.562 1264 T N 0.767 115.314 114.554 -0.012 0.000 2.812 1264 T HA 0.482 4.830 4.350 -0.003 0.000 0.264 1264 T C 1.819 176.507 174.700 -0.020 0.000 1.042 1264 T CA 3.265 65.357 62.100 -0.015 0.000 1.140 1264 T CB -0.497 68.364 68.868 -0.012 0.000 0.870 1264 T HN 1.706 nan 8.240 nan 0.000 0.445 1265 R N 0.488 120.976 120.500 -0.019 0.000 2.594 1265 R HA 0.679 5.017 4.340 -0.003 0.000 0.272 1265 R C 0.114 176.394 176.300 -0.034 0.000 1.074 1265 R CA 0.357 56.443 56.100 -0.024 0.000 1.105 1265 R CB -1.140 29.151 30.300 -0.016 0.000 1.008 1265 R HN 1.060 nan 8.270 nan 0.000 0.472 1266 Q N 1.245 121.018 119.800 -0.045 0.000 2.331 1266 Q HA 0.619 4.957 4.340 -0.003 0.000 0.267 1266 Q C -0.547 175.415 176.000 -0.062 0.000 1.006 1266 Q CA -0.866 54.898 55.803 -0.065 0.000 0.818 1266 Q CB 1.579 30.260 28.738 -0.094 0.000 1.276 1266 Q HN 0.814 nan 8.270 nan 0.000 0.450 1267 K N 1.350 121.713 120.400 -0.062 0.000 2.502 1267 K HA 0.391 4.709 4.320 -0.003 0.000 0.254 1267 K C -0.781 175.772 176.600 -0.079 0.000 0.947 1267 K CA -0.408 55.848 56.287 -0.052 0.000 0.834 1267 K CB 1.686 34.164 32.500 -0.036 0.000 1.112 1267 K HN 0.739 nan 8.250 nan 0.000 0.427 1268 E N 4.771 124.945 120.200 -0.044 0.000 2.360 1268 E HA 0.127 4.476 4.350 -0.003 0.000 0.269 1268 E C -0.749 175.781 176.600 -0.118 0.000 1.022 1268 E CA -0.336 56.057 56.400 -0.012 0.000 0.887 1268 E CB 0.564 30.311 29.700 0.078 0.000 0.990 1268 E HN 0.582 nan 8.360 nan 0.000 0.426 1269 L N 6.372 127.483 121.223 -0.187 0.000 2.264 1269 L HA 0.415 4.753 4.340 -0.003 0.000 0.289 1269 L C -0.323 176.487 176.870 -0.099 0.000 1.044 1269 L CA -0.462 54.143 54.840 -0.391 0.000 0.807 1269 L CB 0.525 42.324 42.059 -0.433 0.000 1.192 1269 L HN 0.481 nan 8.230 nan 0.000 0.425 1270 L N 2.057 123.324 121.223 0.074 0.000 2.371 1270 L HA 0.392 4.730 4.340 -0.003 0.000 0.262 1270 L C 0.527 177.485 176.870 0.147 0.000 1.006 1270 L CA -0.704 54.198 54.840 0.104 0.000 0.818 1270 L CB 2.414 44.538 42.059 0.107 0.000 1.354 1270 L HN 0.433 nan 8.230 nan 0.000 0.415 1271 D N 0.698 121.133 120.400 0.058 0.000 2.117 1271 D HA 0.030 4.668 4.640 -0.003 0.000 0.197 1271 D C 0.164 176.460 176.300 -0.006 0.000 0.987 1271 D CA 1.585 55.598 54.000 0.023 0.000 0.829 1271 D CB 0.397 41.193 40.800 -0.008 0.000 0.961 1271 D HN 0.034 nan 8.370 nan 0.000 0.460 1272 I N 1.318 121.891 120.570 0.005 0.000 2.499 1272 I HA 0.229 4.398 4.170 -0.003 0.000 0.288 1272 I C -0.416 175.713 176.117 0.021 0.000 1.048 1272 I CA -0.704 60.588 61.300 -0.014 0.000 1.062 1272 I CB 1.789 39.779 38.000 -0.016 0.000 1.238 1272 I HN -0.083 nan 8.210 nan 0.000 0.426 1273 D N 2.795 123.206 120.400 0.019 0.000 2.812 1273 D HA 0.181 4.820 4.640 -0.003 0.000 0.318 1273 D C 0.556 176.875 176.300 0.032 0.000 1.234 1273 D CA -0.276 53.753 54.000 0.049 0.000 0.989 1273 D CB 0.548 41.414 40.800 0.110 0.000 1.442 1273 D HN 0.254 nan 8.370 nan 0.000 0.537 1274 S N -1.184 114.544 115.700 0.046 0.000 2.547 1274 S HA -0.075 4.393 4.470 -0.003 0.000 0.235 1274 S C 1.419 176.042 174.600 0.038 0.000 0.980 1274 S CA 1.083 59.304 58.200 0.034 0.000 0.941 1274 S CB -0.838 62.383 63.200 0.034 0.000 0.763 1274 S HN 0.609 nan 8.310 nan 0.000 0.532 1275 S N 0.213 115.949 115.700 0.060 0.000 2.556 1275 S HA 0.277 4.745 4.470 -0.003 0.000 0.216 1275 S C 0.580 175.233 174.600 0.087 0.000 0.970 1275 S CA -0.459 57.795 58.200 0.090 0.000 0.912 1275 S CB -0.300 62.986 63.200 0.142 0.000 0.790 1275 S HN 0.336 nan 8.310 nan 0.000 0.504 1276 S N 1.790 117.470 115.700 -0.033 0.000 2.573 1276 S HA 0.335 4.803 4.470 -0.003 0.000 0.277 1276 S C 0.006 174.562 174.600 -0.074 0.000 1.346 1276 S CA -0.518 57.584 58.200 -0.164 0.000 1.034 1276 S CB 1.025 64.136 63.200 -0.148 0.000 0.879 1276 S HN 0.316 nan 8.310 nan 0.000 0.528 1277 V N 3.643 123.493 119.914 -0.106 0.000 2.432 1277 V HA 0.249 4.367 4.120 -0.003 0.000 0.271 1277 V C 0.171 176.238 176.094 -0.046 0.000 1.046 1277 V CA -0.218 62.056 62.300 -0.044 0.000 0.945 1277 V CB 0.298 32.102 31.823 -0.032 0.000 0.992 1277 V HN 0.649 nan 8.190 nan 0.000 0.471 1278 I N 6.259 126.813 120.570 -0.027 0.000 2.325 1278 I HA 0.322 4.490 4.170 -0.003 0.000 0.291 1278 I C 0.148 176.254 176.117 -0.018 0.000 1.019 1278 I CA -0.168 61.118 61.300 -0.023 0.000 1.302 1278 I CB 1.098 39.089 38.000 -0.016 0.000 1.401 1278 I HN 0.439 nan 8.210 nan 0.000 0.485 1279 L N 4.636 125.847 121.223 -0.020 0.000 2.488 1279 L HA 0.277 4.615 4.340 -0.003 0.000 0.249 1279 L C 2.030 178.892 176.870 -0.012 0.000 1.151 1279 L CA -0.031 54.799 54.840 -0.016 0.000 0.806 1279 L CB 0.330 42.378 42.059 -0.018 0.000 1.261 1279 L HN 0.765 nan 8.230 nan 0.000 0.484 1280 E N 0.207 120.401 120.200 -0.010 0.000 2.136 1280 E HA -0.292 4.057 4.350 -0.003 0.000 0.202 1280 E C 1.343 177.939 176.600 -0.008 0.000 1.019 1280 E CA 2.199 58.594 56.400 -0.008 0.000 0.819 1280 E CB -1.551 28.145 29.700 -0.007 0.000 0.739 1280 E HN 0.890 nan 8.360 nan 0.000 0.458 1281 D N -1.857 118.538 120.400 -0.009 0.000 2.342 1281 D HA 0.424 5.062 4.640 -0.003 0.000 0.221 1281 D C 1.620 177.915 176.300 -0.008 0.000 1.101 1281 D CA 1.020 55.015 54.000 -0.008 0.000 0.837 1281 D CB -0.472 40.323 40.800 -0.008 0.000 0.938 1281 D HN 1.265 nan 8.370 nan 0.000 0.508 1282 G N 0.095 108.889 108.800 -0.009 0.000 2.241 1282 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.244 1282 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.244 1282 G C 0.404 175.297 174.900 -0.013 0.000 0.998 1282 G CA 0.098 45.192 45.100 -0.010 0.000 0.621 1282 G HN 0.560 nan 8.290 nan 0.000 0.519 1283 I N 2.545 123.106 120.570 -0.014 0.000 2.683 1283 I HA 0.181 4.350 4.170 -0.003 0.000 0.286 1283 I C 1.041 177.144 176.117 -0.024 0.000 1.175 1283 I CA 0.606 61.896 61.300 -0.018 0.000 1.429 1283 I CB 0.226 38.216 38.000 -0.017 0.000 1.371 1283 I HN 0.075 nan 8.210 nan 0.000 0.569 1284 T N 7.334 121.871 114.554 -0.028 0.000 2.817 1284 T HA 0.157 4.505 4.350 -0.003 0.000 0.293 1284 T C 0.376 175.045 174.700 -0.051 0.000 0.964 1284 T CA -0.619 61.456 62.100 -0.041 0.000 1.085 1284 T CB 0.903 69.746 68.868 -0.041 0.000 0.921 1284 T HN 0.430 nan 8.240 nan 0.000 0.502 1285 K N 3.882 124.241 120.400 -0.067 0.000 2.234 1285 K HA 0.333 4.651 4.320 -0.003 0.000 0.282 1285 K C -0.231 176.302 176.600 -0.111 0.000 1.039 1285 K CA -0.610 55.632 56.287 -0.076 0.000 0.928 1285 K CB 0.442 32.897 32.500 -0.075 0.000 1.039 1285 K HN 0.531 nan 8.250 nan 0.000 0.470 1286 L N 3.909 125.079 121.223 -0.088 0.000 2.456 1286 L HA 0.057 4.395 4.340 -0.003 0.000 0.272 1286 L C 0.386 177.171 176.870 -0.141 0.000 1.189 1286 L CA -0.502 54.281 54.840 -0.094 0.000 0.846 1286 L CB 0.248 42.275 42.059 -0.053 0.000 1.111 1286 L HN 0.693 nan 8.230 nan 0.000 0.475 1287 N N 1.411 120.004 118.700 -0.179 0.000 2.492 1287 N HA 0.143 4.882 4.740 -0.003 0.000 0.260 1287 N C 0.108 175.604 175.510 -0.023 0.000 1.215 1287 N CA -0.041 52.857 53.050 -0.254 0.000 0.923 1287 N CB 0.985 39.328 38.487 -0.239 0.000 1.092 1287 N HN 0.641 nan 8.380 nan 0.000 0.448 1288 T N -1.971 112.601 114.554 0.030 0.000 2.919 1288 T HA 0.442 4.791 4.350 -0.003 0.000 0.282 1288 T C 1.611 176.432 174.700 0.201 0.000 1.020 1288 T CA -0.821 61.334 62.100 0.093 0.000 0.994 1288 T CB 0.928 69.833 68.868 0.062 0.000 1.180 1288 T HN 0.123 nan 8.240 nan 0.000 0.566 1289 I N 0.868 121.528 120.570 0.150 0.000 2.202 1289 I HA -0.012 4.156 4.170 -0.003 0.000 0.242 1289 I C 2.807 179.023 176.117 0.165 0.000 1.091 1289 I CA 1.933 63.330 61.300 0.162 0.000 1.368 1289 I CB -1.690 36.361 38.000 0.085 0.000 1.058 1289 I HN 0.979 nan 8.210 nan 0.000 0.410 1290 G N -0.569 108.298 108.800 0.111 0.000 2.470 1290 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.220 1290 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.220 1290 G C 1.549 176.491 174.900 0.070 0.000 1.121 1290 G CA 1.038 46.184 45.100 0.077 0.000 0.766 1290 G HN 0.484 nan 8.290 nan 0.000 0.553 1291 H N -0.685 118.372 119.070 -0.021 0.000 2.389 1291 H HA -0.017 4.540 4.556 0.002 0.000 0.299 1291 H C 1.427 176.647 175.328 -0.180 0.000 1.081 1291 H CA 1.134 57.097 56.048 -0.142 0.000 1.345 1291 H CB -0.105 29.502 29.762 -0.258 0.000 1.393 1291 H HN 0.409 nan 8.280 nan 0.000 0.520 1292 Y N 1.034 121.329 120.300 -0.009 0.000 2.461 1292 Y HA 0.133 4.678 4.550 -0.007 0.000 0.277 1292 Y C 0.006 175.871 175.900 -0.059 0.000 1.182 1292 Y CA 0.325 58.387 58.100 -0.063 0.000 1.276 1292 Y CB -0.104 38.371 38.460 0.024 0.000 1.087 1292 Y HN 0.242 nan 8.280 nan 0.000 0.519 1293 E N 0.493 120.728 120.200 0.059 0.000 2.222 1293 E HA -0.238 4.110 4.350 -0.003 0.000 0.189 1293 E C -0.760 175.871 176.600 0.052 0.000 1.415 1293 E CA 0.220 56.638 56.400 0.031 0.000 0.689 1293 E CB -1.734 27.962 29.700 -0.006 0.000 1.107 1293 E HN 0.455 nan 8.360 nan 0.000 0.350 1294 I N 0.910 121.520 120.570 0.066 0.000 2.353 1294 I HA 0.185 4.353 4.170 -0.003 0.000 0.293 1294 I C 0.681 176.815 176.117 0.029 0.000 0.992 1294 I CA -0.297 61.030 61.300 0.046 0.000 1.268 1294 I CB 1.662 39.692 38.000 0.049 0.000 1.387 1294 I HN 0.089 nan 8.210 nan 0.000 0.478 1295 S N 4.992 120.702 115.700 0.017 0.000 2.565 1295 S HA 0.315 4.783 4.470 -0.003 0.000 0.290 1295 S C 0.033 174.640 174.600 0.010 0.000 1.150 1295 S CA -0.772 57.436 58.200 0.013 0.000 1.058 1295 S CB 0.784 63.989 63.200 0.009 0.000 1.032 1295 S HN 0.541 nan 8.310 nan 0.000 0.510 1296 N N 1.565 120.272 118.700 0.010 0.000 2.219 1296 N HA 0.026 4.765 4.740 -0.003 0.000 0.263 1296 N C 1.204 176.718 175.510 0.008 0.000 1.269 1296 N CA 1.854 54.909 53.050 0.010 0.000 0.831 1296 N CB 0.390 38.883 38.487 0.010 0.000 1.059 1296 N HN 1.031 nan 8.380 nan 0.000 0.475 1297 G N 1.137 109.942 108.800 0.007 0.000 2.179 1297 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.260 1297 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.260 1297 G C 0.210 175.111 174.900 0.002 0.000 0.977 1297 G CA 0.402 45.506 45.100 0.006 0.000 0.641 1297 G HN 0.615 nan 8.290 nan 0.000 0.533 1298 S N 0.732 116.431 115.700 -0.001 0.000 2.563 1298 S HA 0.437 4.905 4.470 -0.003 0.000 0.284 1298 S C 0.717 175.309 174.600 -0.013 0.000 1.331 1298 S CA 0.755 58.951 58.200 -0.007 0.000 1.047 1298 S CB 0.931 64.126 63.200 -0.008 0.000 0.859 1298 S HN 0.442 nan 8.310 nan 0.000 0.514 1299 T N 4.188 118.731 114.554 -0.018 0.000 2.771 1299 T HA 0.417 4.765 4.350 -0.003 0.000 0.291 1299 T C -0.261 174.416 174.700 -0.040 0.000 0.954 1299 T CA -0.370 61.716 62.100 -0.023 0.000 1.045 1299 T CB 0.093 68.952 68.868 -0.016 0.000 0.917 1299 T HN 0.274 nan 8.240 nan 0.000 0.484 1300 I N 3.556 124.092 120.570 -0.057 0.000 2.418 1300 I HA 0.393 4.561 4.170 -0.003 0.000 0.287 1300 I C 0.039 176.095 176.117 -0.101 0.000 1.008 1300 I CA -1.204 60.049 61.300 -0.079 0.000 1.104 1300 I CB 1.595 39.535 38.000 -0.100 0.000 1.264 1300 I HN 0.465 nan 8.210 nan 0.000 0.438 1301 K N 6.175 126.542 120.400 -0.055 0.000 2.234 1301 K HA 0.458 4.777 4.320 -0.003 0.000 0.277 1301 K C -1.076 175.531 176.600 0.012 0.000 1.038 1301 K CA -0.327 55.943 56.287 -0.027 0.000 0.888 1301 K CB 1.042 33.551 32.500 0.015 0.000 1.091 1301 K HN 0.366 nan 8.250 nan 0.000 0.467 1302 V N 7.046 126.871 119.914 -0.148 0.000 2.432 1302 V HA 0.400 4.518 4.120 -0.003 0.000 0.271 1302 V C -0.332 175.805 176.094 0.071 0.000 1.046 1302 V CA -0.335 61.858 62.300 -0.178 0.000 0.945 1302 V CB -0.591 30.902 31.823 -0.549 0.000 0.992 1302 V HN 0.702 nan 8.190 nan 0.000 0.471 1303 F N 2.105 122.051 119.950 -0.005 0.000 2.576 1303 F HA 0.645 5.171 4.527 -0.002 0.000 0.313 1303 F C -0.355 175.507 175.800 0.103 0.000 1.078 1303 F CA -1.576 56.461 58.000 0.061 0.000 0.921 1303 F CB 1.612 40.626 39.000 0.022 0.000 1.232 1303 F HN 0.314 nan 8.300 nan 0.000 0.459 1304 K N 2.910 123.426 120.400 0.193 0.000 2.378 1304 K HA 0.417 4.735 4.320 -0.003 0.000 0.288 1304 K C 0.271 176.944 176.600 0.122 0.000 1.057 1304 K CA -0.042 56.306 56.287 0.101 0.000 0.971 1304 K CB 0.466 33.037 32.500 0.119 0.000 0.975 1304 K HN 0.977 nan 8.250 nan 0.000 0.475 1305 K N 0.000 120.378 120.400 -0.036 0.000 2.780 1305 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 1305 K CA 0.000 56.320 56.287 0.054 0.000 0.838 1305 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 1305 K HN 0.000 nan 8.250 nan 0.000 0.543