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 2wwe_1_A DATA FIRST_RESID -6 DATA SEQUENCE NLYFQSMXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXS IERATILGFS KKSSNLYLIQ VTHSNNETSL TEKSFEQFSK DATA SEQUENCE LHSQLQKQFA SLTLPEFPHW WHLPFTNSDH RRFRDLNHYM EQILNVSHEV DATA SEQUENCE TNSDCVLSFF LSE 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 -6 N HA 0.000 nan 4.740 nan 0.000 0.220 -6 N C 0.000 175.598 175.510 0.146 0.000 1.280 -6 N CA 0.000 53.134 53.050 0.139 0.000 0.885 -6 N CB 0.000 38.601 38.487 0.190 0.000 1.341 -5 L N 2.162 123.456 121.223 0.120 0.000 2.292 -5 L HA 0.645 4.984 4.340 -0.002 0.000 0.284 -5 L C -0.522 176.361 176.870 0.022 0.000 1.065 -5 L CA -0.793 54.102 54.840 0.092 0.000 0.806 -5 L CB 0.750 42.849 42.059 0.067 0.000 1.175 -5 L HN 0.710 nan 8.230 nan 0.000 0.431 -4 Y N 2.142 122.291 120.300 -0.251 0.000 2.453 -4 Y HA 0.432 4.981 4.550 -0.002 0.000 0.326 -4 Y C 0.029 175.666 175.900 -0.439 0.000 1.186 -4 Y CA -0.696 57.022 58.100 -0.636 0.000 1.200 -4 Y CB 0.967 38.584 38.460 -1.403 0.000 1.247 -4 Y HN 0.389 nan 8.280 nan 0.000 0.482 -3 F N 0.300 120.371 119.950 0.202 0.000 2.905 -3 F HA -0.249 4.277 4.527 -0.002 0.000 0.291 -3 F C 0.001 175.856 175.800 0.092 0.000 1.002 -3 F CA -0.441 57.636 58.000 0.129 0.000 0.978 -3 F CB -2.085 36.983 39.000 0.114 0.000 1.036 -3 F HN 0.398 nan 8.300 nan 0.000 0.820 -2 Q N -0.551 119.341 119.800 0.155 0.000 2.166 -2 Q HA 0.609 4.948 4.340 -0.002 0.000 0.226 -2 Q C 1.162 177.222 176.000 0.099 0.000 0.989 -2 Q CA -0.010 55.858 55.803 0.108 0.000 0.966 -2 Q CB 1.324 30.098 28.738 0.060 0.000 1.173 -2 Q HN 0.235 nan 8.270 nan 0.000 0.509 -1 S N -1.010 114.737 115.700 0.080 0.000 2.566 -1 S HA 0.217 4.686 4.470 -0.002 0.000 0.234 -1 S C 0.924 175.578 174.600 0.089 0.000 1.075 -1 S CA 0.212 58.456 58.200 0.074 0.000 0.926 -1 S CB 0.399 63.632 63.200 0.054 0.000 0.811 -1 S HN 0.393 nan 8.310 nan 0.000 0.518 1204 I N 1.918 122.393 120.570 -0.158 0.000 2.396 1204 I HA 0.406 4.575 4.170 -0.002 0.000 0.292 1204 I C 0.868 176.868 176.117 -0.195 0.000 0.999 1204 I CA -0.467 60.677 61.300 -0.261 0.000 1.310 1204 I CB 1.120 38.923 38.000 -0.328 0.000 1.404 1204 I HN 0.712 nan 8.210 nan 0.000 0.496 1205 E N 4.966 125.062 120.200 -0.175 0.000 2.256 1205 E HA 0.256 4.605 4.350 -0.002 0.000 0.198 1205 E C 0.141 176.651 176.600 -0.151 0.000 0.908 1205 E CA 0.586 56.913 56.400 -0.122 0.000 0.915 1205 E CB 0.653 30.319 29.700 -0.056 0.000 0.890 1205 E HN 0.552 nan 8.360 nan 0.000 0.484 1206 R N -0.694 119.699 120.500 -0.179 0.000 2.739 1206 R HA 0.756 5.095 4.340 -0.002 0.000 0.271 1206 R C -1.257 174.915 176.300 -0.215 0.000 1.010 1206 R CA -0.649 55.351 56.100 -0.166 0.000 0.897 1206 R CB 2.323 32.570 30.300 -0.087 0.000 1.236 1206 R HN 0.000 nan 8.270 nan 0.000 0.466 1207 A N 0.722 123.435 122.820 -0.178 0.000 2.459 1207 A HA 0.672 4.991 4.320 -0.002 0.000 0.296 1207 A C -1.179 176.422 177.584 0.028 0.000 1.039 1207 A CA -0.577 51.399 52.037 -0.102 0.000 0.698 1207 A CB 2.373 21.240 19.000 -0.222 0.000 1.261 1207 A HN 0.488 nan 8.150 nan 0.000 0.405 1208 T N 2.202 116.791 114.554 0.059 0.000 2.909 1208 T HA 0.531 4.880 4.350 -0.002 0.000 0.299 1208 T C -0.768 173.960 174.700 0.048 0.000 1.073 1208 T CA -0.498 61.631 62.100 0.049 0.000 0.999 1208 T CB 0.507 69.378 68.868 0.005 0.000 1.098 1208 T HN 0.506 nan 8.240 nan 0.000 0.477 1209 I N 6.061 126.633 120.570 0.005 0.000 2.452 1209 I HA 0.148 4.317 4.170 -0.002 0.000 0.287 1209 I C 1.359 177.352 176.117 -0.207 0.000 1.079 1209 I CA 0.205 61.447 61.300 -0.096 0.000 1.387 1209 I CB 0.927 38.805 38.000 -0.203 0.000 1.404 1209 I HN 0.742 nan 8.210 nan 0.000 0.522 1210 L N 5.602 126.712 121.223 -0.188 0.000 2.307 1210 L HA 0.222 4.561 4.340 -0.002 0.000 0.211 1210 L C 1.179 177.849 176.870 -0.334 0.000 1.099 1210 L CA 0.490 55.215 54.840 -0.193 0.000 0.816 1210 L CB -0.082 41.923 42.059 -0.090 0.000 0.952 1210 L HN 0.909 nan 8.230 nan 0.000 0.455 1211 G N -1.218 107.255 108.800 -0.545 0.000 2.373 1211 G HA2 0.042 4.001 3.960 -0.002 0.000 0.250 1211 G HA3 0.042 4.001 3.960 -0.002 0.000 0.250 1211 G C -1.445 173.163 174.900 -0.487 0.000 1.304 1211 G CA -0.920 43.718 45.100 -0.770 0.000 0.948 1211 G HN -0.209 nan 8.290 nan 0.000 0.474 1212 F N 1.410 121.355 119.950 -0.009 0.000 2.371 1212 F HA 0.688 5.213 4.527 -0.002 0.000 0.329 1212 F C 1.307 177.106 175.800 -0.002 0.000 1.107 1212 F CA 0.024 58.037 58.000 0.022 0.000 1.137 1212 F CB 1.800 40.838 39.000 0.065 0.000 1.214 1212 F HN 0.424 nan 8.300 nan 0.000 0.536 1213 S N 0.898 116.724 115.700 0.210 0.000 2.560 1213 S HA 0.030 4.499 4.470 -0.002 0.000 0.284 1213 S C 1.281 175.935 174.600 0.091 0.000 1.327 1213 S CA -0.547 57.720 58.200 0.111 0.000 1.055 1213 S CB 0.760 64.005 63.200 0.074 0.000 0.868 1213 S HN 0.562 nan 8.310 nan 0.000 0.506 1214 K N 3.487 123.924 120.400 0.062 0.000 2.362 1214 K HA 0.029 4.348 4.320 -0.002 0.000 0.200 1214 K C 1.804 178.416 176.600 0.019 0.000 1.046 1214 K CA 1.327 57.639 56.287 0.042 0.000 0.952 1214 K CB -0.346 32.175 32.500 0.034 0.000 0.753 1214 K HN 0.711 nan 8.250 nan 0.000 0.466 1215 K N -0.149 120.261 120.400 0.016 0.000 2.217 1215 K HA 0.071 4.390 4.320 -0.002 0.000 0.202 1215 K C 0.691 177.282 176.600 -0.014 0.000 1.051 1215 K CA 0.762 57.051 56.287 0.002 0.000 0.952 1215 K CB 0.243 32.746 32.500 0.004 0.000 0.736 1215 K HN 0.149 nan 8.250 nan 0.000 0.453 1216 S N -1.157 114.529 115.700 -0.024 0.000 2.669 1216 S HA 0.084 4.553 4.470 -0.002 0.000 0.304 1216 S C -0.414 174.114 174.600 -0.120 0.000 1.021 1216 S CA -0.731 57.428 58.200 -0.068 0.000 0.854 1216 S CB 1.236 64.404 63.200 -0.054 0.000 1.048 1216 S HN 0.034 nan 8.310 nan 0.000 0.452 1217 S N 3.085 118.626 115.700 -0.265 0.000 2.607 1217 S HA 0.044 4.513 4.470 -0.002 0.000 0.224 1217 S C 1.421 175.706 174.600 -0.526 0.000 0.969 1217 S CA -0.001 57.823 58.200 -0.627 0.000 0.927 1217 S CB -0.320 62.232 63.200 -1.080 0.000 0.772 1217 S HN 0.672 nan 8.310 nan 0.000 0.533 1218 N N 1.223 119.773 118.700 -0.250 0.000 2.515 1218 N HA 0.106 4.845 4.740 -0.002 0.000 0.185 1218 N C -0.088 175.365 175.510 -0.095 0.000 1.109 1218 N CA 0.467 53.433 53.050 -0.141 0.000 0.903 1218 N CB 0.120 38.579 38.487 -0.047 0.000 0.969 1218 N HN 0.401 nan 8.380 nan 0.000 0.450 1219 L N 0.973 122.146 121.223 -0.083 0.000 2.313 1219 L HA 0.345 4.684 4.340 -0.002 0.000 0.283 1219 L C -0.782 176.103 176.870 0.025 0.000 1.013 1219 L CA -0.886 53.965 54.840 0.019 0.000 0.816 1219 L CB 0.954 43.043 42.059 0.050 0.000 1.236 1219 L HN -0.068 nan 8.230 nan 0.000 0.419 1220 Y N 3.021 123.527 120.300 0.344 0.000 2.316 1220 Y HA 0.273 4.822 4.550 -0.002 0.000 0.331 1220 Y C 0.102 176.102 175.900 0.167 0.000 1.083 1220 Y CA -0.467 57.807 58.100 0.291 0.000 1.206 1220 Y CB 1.136 39.816 38.460 0.367 0.000 1.195 1220 Y HN 0.354 nan 8.280 nan 0.000 0.497 1221 L N 5.786 127.121 121.223 0.187 0.000 2.278 1221 L HA 0.460 4.799 4.340 -0.002 0.000 0.287 1221 L C -0.938 175.989 176.870 0.094 0.000 1.072 1221 L CA -0.069 54.833 54.840 0.103 0.000 0.819 1221 L CB -0.217 41.869 42.059 0.045 0.000 1.176 1221 L HN 0.482 nan 8.230 nan 0.000 0.435 1222 I N 4.786 125.431 120.570 0.127 0.000 2.406 1222 I HA 0.343 4.512 4.170 -0.002 0.000 0.290 1222 I C -0.315 175.872 176.117 0.116 0.000 0.999 1222 I CA -0.453 60.943 61.300 0.159 0.000 1.124 1222 I CB 1.711 39.876 38.000 0.275 0.000 1.289 1222 I HN 0.571 nan 8.210 nan 0.000 0.441 1223 Q N 5.940 125.790 119.800 0.084 0.000 2.303 1223 Q HA 0.482 4.821 4.340 -0.002 0.000 0.257 1223 Q C -1.494 174.538 176.000 0.054 0.000 0.941 1223 Q CA -0.598 55.243 55.803 0.063 0.000 0.931 1223 Q CB 1.597 30.355 28.738 0.034 0.000 1.215 1223 Q HN 0.517 nan 8.270 nan 0.000 0.437 1224 V N 4.003 123.948 119.914 0.053 0.000 2.394 1224 V HA 0.316 4.435 4.120 -0.002 0.000 0.282 1224 V C -0.083 176.004 176.094 -0.012 0.000 1.031 1224 V CA -0.487 61.792 62.300 -0.035 0.000 0.881 1224 V CB 1.621 33.411 31.823 -0.054 0.000 0.982 1224 V HN 0.797 nan 8.190 nan 0.000 0.451 1225 T N 5.019 119.534 114.554 -0.066 0.000 2.749 1225 T HA 0.431 4.780 4.350 -0.002 0.000 0.287 1225 T C -0.080 174.594 174.700 -0.043 0.000 0.970 1225 T CA -0.324 61.785 62.100 0.015 0.000 0.980 1225 T CB 0.130 68.998 68.868 -0.000 0.000 0.924 1225 T HN 0.632 nan 8.240 nan 0.000 0.456 1226 H N 1.332 120.385 119.070 -0.027 0.000 2.544 1226 H HA 0.186 4.741 4.556 -0.002 0.000 0.365 1226 H C 1.158 176.477 175.328 -0.015 0.000 1.268 1226 H CA -0.601 55.433 56.048 -0.024 0.000 1.400 1226 H CB 0.994 30.750 29.762 -0.009 0.000 1.538 1226 H HN 0.528 nan 8.280 nan 0.000 0.597 1227 S N 0.810 116.577 115.700 0.112 0.000 2.419 1227 S HA -0.177 4.292 4.470 -0.002 0.000 0.233 1227 S C 1.554 176.198 174.600 0.075 0.000 1.016 1227 S CA 1.363 59.606 58.200 0.072 0.000 0.974 1227 S CB -0.245 62.998 63.200 0.071 0.000 0.786 1227 S HN 0.646 nan 8.310 nan 0.000 0.492 1228 N N 1.300 120.050 118.700 0.083 0.000 2.449 1228 N HA 0.014 4.753 4.740 -0.002 0.000 0.191 1228 N C -0.048 175.488 175.510 0.042 0.000 1.161 1228 N CA 0.210 53.291 53.050 0.053 0.000 0.863 1228 N CB -0.667 37.840 38.487 0.034 0.000 0.980 1228 N HN 0.165 nan 8.380 nan 0.000 0.458 1229 N N -1.017 117.718 118.700 0.058 0.000 2.965 1229 N HA -0.151 4.588 4.740 -0.002 0.000 0.232 1229 N C -1.056 174.480 175.510 0.044 0.000 0.913 1229 N CA 0.884 53.962 53.050 0.046 0.000 0.981 1229 N CB -1.014 37.490 38.487 0.027 0.000 1.077 1229 N HN 0.474 nan 8.380 nan 0.000 0.589 1230 E N 1.118 121.340 120.200 0.036 0.000 2.390 1230 E HA 0.281 4.630 4.350 -0.002 0.000 0.261 1230 E C 0.953 177.602 176.600 0.082 0.000 1.076 1230 E CA 0.279 56.678 56.400 -0.001 0.000 0.905 1230 E CB 0.756 30.392 29.700 -0.107 0.000 0.984 1230 E HN 0.400 nan 8.360 nan 0.000 0.427 1231 T N -1.705 112.889 114.554 0.066 0.000 2.932 1231 T HA 0.713 5.062 4.350 -0.002 0.000 0.289 1231 T C -0.054 174.719 174.700 0.121 0.000 1.039 1231 T CA -0.848 61.335 62.100 0.138 0.000 1.024 1231 T CB 1.458 70.372 68.868 0.077 0.000 1.090 1231 T HN 0.387 nan 8.240 nan 0.000 0.496 1232 S N 0.974 116.787 115.700 0.188 0.000 2.651 1232 S HA 0.800 5.269 4.470 -0.002 0.000 0.279 1232 S C -1.264 173.405 174.600 0.115 0.000 1.148 1232 S CA -1.108 57.181 58.200 0.149 0.000 0.837 1232 S CB 1.065 64.407 63.200 0.237 0.000 1.138 1232 S HN 0.781 nan 8.310 nan 0.000 0.478 1233 L N 0.792 122.066 121.223 0.085 0.000 2.354 1233 L HA 0.829 5.168 4.340 -0.002 0.000 0.269 1233 L C -0.065 176.838 176.870 0.055 0.000 1.005 1233 L CA -0.418 54.462 54.840 0.067 0.000 0.819 1233 L CB 2.311 44.398 42.059 0.046 0.000 1.311 1233 L HN 0.902 nan 8.230 nan 0.000 0.423 1234 T N 0.703 115.286 114.554 0.047 0.000 2.883 1234 T HA 0.509 4.857 4.350 -0.002 0.000 0.296 1234 T C -1.543 173.151 174.700 -0.010 0.000 1.117 1234 T CA -0.501 61.591 62.100 -0.013 0.000 1.006 1234 T CB 1.742 70.562 68.868 -0.080 0.000 1.191 1234 T HN 0.641 nan 8.240 nan 0.000 0.508 1235 E N 2.075 122.243 120.200 -0.053 0.000 2.241 1235 E HA 0.523 4.872 4.350 -0.002 0.000 0.263 1235 E C -1.097 175.471 176.600 -0.053 0.000 0.882 1235 E CA -1.038 55.363 56.400 0.002 0.000 0.769 1235 E CB 1.549 31.260 29.700 0.017 0.000 1.185 1235 E HN 0.187 nan 8.360 nan 0.000 0.415 1236 K N 1.325 121.752 120.400 0.045 0.000 2.464 1236 K HA 0.391 4.710 4.320 -0.002 0.000 0.253 1236 K C -0.424 176.393 176.600 0.362 0.000 0.933 1236 K CA -0.650 55.645 56.287 0.013 0.000 0.801 1236 K CB 2.133 34.399 32.500 -0.390 0.000 1.271 1236 K HN 0.673 nan 8.250 nan 0.000 0.430 1237 S N 0.671 116.560 115.700 0.315 0.000 2.645 1237 S HA 0.274 4.743 4.470 -0.002 0.000 0.266 1237 S C 1.153 176.194 174.600 0.734 0.000 1.258 1237 S CA -0.482 57.998 58.200 0.466 0.000 0.990 1237 S CB 0.370 63.735 63.200 0.274 0.000 0.967 1237 S HN 0.530 nan 8.310 nan 0.000 0.556 1238 F N 1.517 121.838 119.950 0.617 0.000 2.171 1238 F HA 0.016 4.542 4.527 -0.002 0.000 0.300 1238 F C 2.071 178.131 175.800 0.434 0.000 1.090 1238 F CA 1.751 60.097 58.000 0.576 0.000 1.293 1238 F CB -0.711 38.574 39.000 0.474 0.000 1.013 1238 F HN 0.692 nan 8.300 nan 0.000 0.486 1239 E N 0.013 120.377 120.200 0.273 0.000 2.110 1239 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 1239 E C 2.182 178.822 176.600 0.068 0.000 0.988 1239 E CA 1.527 57.976 56.400 0.082 0.000 0.804 1239 E CB -0.388 29.364 29.700 0.087 0.000 0.745 1239 E HN 0.540 nan 8.360 nan 0.000 0.458 1240 Q N -0.834 119.063 119.800 0.163 0.000 2.119 1240 Q HA -0.099 4.240 4.340 -0.002 0.000 0.201 1240 Q C 1.806 177.922 176.000 0.193 0.000 0.972 1240 Q CA 0.983 56.880 55.803 0.157 0.000 0.847 1240 Q CB -0.162 28.655 28.738 0.132 0.000 0.903 1240 Q HN 0.273 nan 8.270 nan 0.000 0.433 1241 F N 0.160 120.236 119.950 0.210 0.000 2.134 1241 F HA -0.245 4.281 4.527 -0.001 0.000 0.299 1241 F C 2.741 178.451 175.800 -0.150 0.000 1.097 1241 F CA 1.445 59.484 58.000 0.065 0.000 1.264 1241 F CB -0.472 38.608 39.000 0.132 0.000 1.001 1241 F HN 0.012 nan 8.300 nan 0.000 0.479 1242 S N -0.430 115.186 115.700 -0.139 0.000 2.383 1242 S HA -0.225 4.243 4.470 -0.002 0.000 0.227 1242 S C 2.157 176.547 174.600 -0.351 0.000 1.026 1242 S CA 1.483 59.325 58.200 -0.596 0.000 0.981 1242 S CB -0.240 62.627 63.200 -0.554 0.000 0.818 1242 S HN 0.216 nan 8.310 nan 0.000 0.472 1243 K N 1.104 121.402 120.400 -0.170 0.000 2.057 1243 K HA 0.019 4.338 4.320 -0.002 0.000 0.206 1243 K C 1.942 178.477 176.600 -0.107 0.000 1.050 1243 K CA 1.247 57.466 56.287 -0.113 0.000 0.935 1243 K CB -0.803 31.667 32.500 -0.050 0.000 0.715 1243 K HN 0.363 nan 8.250 nan 0.000 0.439 1244 L N 0.467 121.615 121.223 -0.125 0.000 2.012 1244 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 1244 L C 2.154 178.981 176.870 -0.072 0.000 1.073 1244 L CA 2.285 57.025 54.840 -0.166 0.000 0.748 1244 L CB -1.015 40.751 42.059 -0.488 0.000 0.891 1244 L HN 0.459 nan 8.230 nan 0.000 0.431 1245 H N -1.024 117.952 119.070 -0.157 0.000 2.319 1245 H HA -0.114 4.441 4.556 -0.001 0.000 0.299 1245 H C 2.304 177.569 175.328 -0.106 0.000 1.092 1245 H CA 1.970 57.963 56.048 -0.092 0.000 1.302 1245 H CB -0.152 29.411 29.762 -0.330 0.000 1.373 1245 H HN 0.423 nan 8.280 nan 0.000 0.497 1246 S N -0.023 115.574 115.700 -0.170 0.000 2.368 1246 S HA -0.192 4.277 4.470 -0.002 0.000 0.225 1246 S C 2.032 176.556 174.600 -0.127 0.000 1.030 1246 S CA 1.391 59.498 58.200 -0.155 0.000 0.999 1246 S CB -0.159 62.965 63.200 -0.126 0.000 0.844 1246 S HN 0.561 nan 8.310 nan 0.000 0.459 1247 Q N 0.435 120.176 119.800 -0.098 0.000 2.084 1247 Q HA -0.018 4.321 4.340 -0.002 0.000 0.202 1247 Q C 2.186 178.159 176.000 -0.045 0.000 0.978 1247 Q CA 1.057 56.820 55.803 -0.066 0.000 0.844 1247 Q CB -0.329 28.382 28.738 -0.044 0.000 0.898 1247 Q HN 0.478 nan 8.270 nan 0.000 0.426 1248 L N 0.453 121.660 121.223 -0.027 0.000 2.093 1248 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 1248 L C 2.424 179.322 176.870 0.046 0.000 1.085 1248 L CA 1.155 56.053 54.840 0.096 0.000 0.755 1248 L CB -0.389 41.712 42.059 0.069 0.000 0.904 1248 L HN 0.294 nan 8.230 nan 0.000 0.435 1249 Q N 0.091 119.815 119.800 -0.127 0.000 2.135 1249 Q HA -0.236 4.103 4.340 -0.002 0.000 0.204 1249 Q C 2.185 178.154 176.000 -0.051 0.000 0.981 1249 Q CA 1.533 57.275 55.803 -0.102 0.000 0.856 1249 Q CB -0.049 28.597 28.738 -0.154 0.000 0.902 1249 Q HN 0.478 nan 8.270 nan 0.000 0.425 1250 K N 0.348 120.705 120.400 -0.073 0.000 2.103 1250 K HA -0.117 4.202 4.320 -0.002 0.000 0.204 1250 K C 2.046 178.565 176.600 -0.134 0.000 1.052 1250 K CA 1.013 57.249 56.287 -0.084 0.000 0.945 1250 K CB 0.082 32.532 32.500 -0.084 0.000 0.722 1250 K HN 0.212 nan 8.250 nan 0.000 0.443 1251 Q N -0.661 119.022 119.800 -0.196 0.000 2.269 1251 Q HA 0.005 4.344 4.340 -0.002 0.000 0.201 1251 Q C -0.044 175.510 176.000 -0.742 0.000 0.946 1251 Q CA 0.735 56.253 55.803 -0.475 0.000 0.877 1251 Q CB 0.362 28.761 28.738 -0.566 0.000 0.963 1251 Q HN 0.172 nan 8.270 nan 0.000 0.472 1252 F N -0.902 119.024 119.950 -0.041 0.000 2.597 1252 F HA 0.408 4.934 4.527 -0.002 0.000 0.336 1252 F C 0.721 176.506 175.800 -0.024 0.000 1.432 1252 F CA -0.583 57.401 58.000 -0.028 0.000 1.120 1252 F CB 0.359 39.342 39.000 -0.030 0.000 1.253 1252 F HN -0.072 nan 8.300 nan 0.000 0.546 1253 A N -0.031 122.818 122.820 0.049 0.000 2.070 1253 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 1253 A C 2.275 179.893 177.584 0.056 0.000 1.159 1253 A CA 2.123 54.182 52.037 0.036 0.000 0.656 1253 A CB -0.469 18.529 19.000 -0.003 0.000 0.800 1253 A HN 0.481 nan 8.150 nan 0.000 0.453 1254 S N -1.273 114.473 115.700 0.076 0.000 2.524 1254 S HA 0.336 4.805 4.470 -0.002 0.000 0.216 1254 S C 0.550 175.197 174.600 0.079 0.000 0.987 1254 S CA -0.358 57.883 58.200 0.069 0.000 0.909 1254 S CB -0.383 62.856 63.200 0.065 0.000 0.781 1254 S HN 0.349 nan 8.310 nan 0.000 0.521 1255 L N 1.728 123.014 121.223 0.106 0.000 2.399 1255 L HA 0.409 4.748 4.340 -0.002 0.000 0.265 1255 L C -0.116 176.791 176.870 0.062 0.000 1.089 1255 L CA -0.631 54.255 54.840 0.077 0.000 0.802 1255 L CB 1.068 43.166 42.059 0.066 0.000 1.180 1255 L HN 0.003 nan 8.230 nan 0.000 0.454 1256 T N 3.579 118.159 114.554 0.044 0.000 2.739 1256 T HA 0.418 4.767 4.350 -0.002 0.000 0.298 1256 T C 0.098 174.826 174.700 0.045 0.000 0.929 1256 T CA -0.292 61.837 62.100 0.049 0.000 1.014 1256 T CB -0.129 68.764 68.868 0.042 0.000 0.914 1256 T HN 0.228 nan 8.240 nan 0.000 0.509 1257 L N 5.795 127.064 121.223 0.076 0.000 2.379 1257 L HA 0.490 4.829 4.340 -0.002 0.000 0.269 1257 L C -1.458 175.504 176.870 0.153 0.000 1.084 1257 L CA -2.241 52.660 54.840 0.102 0.000 0.802 1257 L CB 0.536 42.675 42.059 0.133 0.000 1.175 1257 L HN 0.368 nan 8.230 nan 0.000 0.448 1258 P HA 0.090 nan 4.420 nan 0.000 0.274 1258 P C -0.961 176.504 177.300 0.276 0.000 1.246 1258 P CA -0.531 62.651 63.100 0.136 0.000 0.795 1258 P CB 0.552 32.246 31.700 -0.010 0.000 1.006 1259 E N 0.606 120.924 120.200 0.197 0.000 2.376 1259 E HA 0.090 4.439 4.350 -0.002 0.000 0.266 1259 E C -0.219 176.489 176.600 0.180 0.000 1.009 1259 E CA -0.067 56.458 56.400 0.209 0.000 0.902 1259 E CB 0.015 29.812 29.700 0.162 0.000 0.972 1259 E HN 0.345 nan 8.360 nan 0.000 0.439 1260 F N 3.898 123.767 119.950 -0.135 0.000 2.459 1260 F HA 0.198 4.724 4.527 -0.002 0.000 0.346 1260 F C -1.785 173.967 175.800 -0.079 0.000 1.128 1260 F CA -2.115 55.663 58.000 -0.371 0.000 1.268 1260 F CB 0.348 38.999 39.000 -0.582 0.000 1.161 1260 F HN 0.225 nan 8.300 nan 0.000 0.583 1261 P HA -0.036 nan 4.420 nan 0.000 0.265 1261 P C -1.020 176.072 177.300 -0.347 0.000 1.187 1261 P CA 0.389 63.241 63.100 -0.412 0.000 0.766 1261 P CB 0.143 31.582 31.700 -0.434 0.000 0.820 1262 H N 3.037 121.630 119.070 -0.795 0.000 3.092 1262 H HA 0.008 4.563 4.556 -0.003 0.000 0.263 1262 H C 0.906 175.198 175.328 -1.727 0.000 1.611 1262 H CA -0.277 54.755 56.048 -1.693 0.000 1.457 1262 H CB 0.091 28.729 29.762 -1.874 0.000 1.731 1262 H HN 0.703 nan 8.280 nan 0.000 0.532 1263 W N 2.039 122.665 121.300 -1.123 0.000 2.525 1263 W HA -0.127 4.534 4.660 0.002 0.000 0.259 1263 W C 0.683 176.933 176.519 -0.449 0.000 1.253 1263 W CA -0.135 56.455 57.345 -1.259 0.000 1.262 1263 W CB -0.965 28.044 29.460 -0.750 0.000 1.122 1263 W HN 0.604 nan 8.180 nan 0.000 0.607 1264 W N 1.466 122.293 121.300 -0.789 0.000 2.905 1264 W HA 0.176 4.833 4.660 -0.005 0.000 0.251 1264 W C 0.385 176.821 176.519 -0.138 0.000 1.305 1264 W CA -0.111 56.947 57.345 -0.478 0.000 1.465 1264 W CB -1.469 27.457 29.460 -0.889 0.000 1.122 1264 W HN -0.287 nan 8.180 nan 0.000 0.659 1265 H N 1.688 120.477 119.070 -0.470 0.000 2.848 1265 H HA 0.162 4.719 4.556 0.001 0.000 0.341 1265 H C 1.839 177.164 175.328 -0.005 0.000 1.060 1265 H CA 0.556 56.480 56.048 -0.206 0.000 1.444 1265 H CB 0.848 30.442 29.762 -0.281 0.000 1.446 1265 H HN 0.194 nan 8.280 nan 0.000 0.583 1266 L N 5.372 126.689 121.223 0.157 0.000 2.079 1266 L HA -0.091 4.247 4.340 -0.002 0.000 0.210 1266 L C -0.230 176.699 176.870 0.098 0.000 1.081 1266 L CA 1.954 56.866 54.840 0.121 0.000 0.752 1266 L CB -2.375 39.730 42.059 0.078 0.000 0.896 1266 L HN 0.498 nan 8.230 nan 0.000 0.433 1267 P HA -0.155 nan 4.420 nan 0.000 0.218 1267 P C 1.719 179.045 177.300 0.043 0.000 1.148 1267 P CA 1.064 64.184 63.100 0.033 0.000 0.822 1267 P CB -0.209 31.498 31.700 0.011 0.000 0.784 1268 F N 0.513 120.436 119.950 -0.044 0.000 2.102 1268 F HA -0.210 4.316 4.527 -0.003 0.000 0.298 1268 F C 2.438 178.205 175.800 -0.055 0.000 1.105 1268 F CA 2.429 60.384 58.000 -0.076 0.000 1.239 1268 F CB -1.088 37.853 39.000 -0.098 0.000 0.991 1268 F HN -0.060 nan 8.300 nan 0.000 0.474 1269 T N -1.010 113.673 114.554 0.215 0.000 2.867 1269 T HA -0.170 4.179 4.350 -0.002 0.000 0.268 1269 T C 1.663 176.369 174.700 0.011 0.000 1.057 1269 T CA 1.756 63.935 62.100 0.132 0.000 1.136 1269 T CB -0.435 68.536 68.868 0.171 0.000 0.874 1269 T HN 0.181 nan 8.240 nan 0.000 0.466 1270 N N 0.141 118.835 118.700 -0.010 0.000 2.356 1270 N HA 0.130 4.869 4.740 -0.002 0.000 0.178 1270 N C 0.107 175.562 175.510 -0.091 0.000 1.075 1270 N CA 0.249 53.276 53.050 -0.038 0.000 0.889 1270 N CB 0.747 39.224 38.487 -0.017 0.000 0.999 1270 N HN 0.395 nan 8.380 nan 0.000 0.464 1271 S N 0.629 116.244 115.700 -0.141 0.000 2.640 1271 S HA 0.240 4.709 4.470 -0.002 0.000 0.320 1271 S C 0.193 174.606 174.600 -0.313 0.000 1.097 1271 S CA -0.698 57.382 58.200 -0.200 0.000 1.092 1271 S CB 0.870 63.974 63.200 -0.160 0.000 0.988 1271 S HN -0.078 nan 8.310 nan 0.000 0.470 1272 D N 3.355 123.546 120.400 -0.349 0.000 2.116 1272 D HA -0.141 4.498 4.640 -0.002 0.000 0.193 1272 D C 1.393 177.137 176.300 -0.927 0.000 0.998 1272 D CA 1.827 55.468 54.000 -0.599 0.000 0.836 1272 D CB -0.322 40.190 40.800 -0.481 0.000 0.951 1272 D HN 0.824 nan 8.370 nan 0.000 0.449 1273 H N -0.430 118.257 119.070 -0.638 0.000 2.423 1273 H HA -0.029 4.526 4.556 -0.002 0.000 0.297 1273 H C 2.195 177.350 175.328 -0.287 0.000 1.075 1273 H CA 0.680 56.479 56.048 -0.416 0.000 1.342 1273 H CB 0.348 30.012 29.762 -0.162 0.000 1.395 1273 H HN -0.079 nan 8.280 nan 0.000 0.530 1274 R N 1.857 122.258 120.500 -0.165 0.000 2.073 1274 R HA -0.087 4.252 4.340 -0.002 0.000 0.234 1274 R C 2.124 178.277 176.300 -0.246 0.000 1.134 1274 R CA 1.384 57.392 56.100 -0.153 0.000 0.952 1274 R CB -0.251 29.968 30.300 -0.136 0.000 0.850 1274 R HN 0.227 nan 8.270 nan 0.000 0.433 1275 R N -0.779 119.418 120.500 -0.505 0.000 2.081 1275 R HA -0.085 4.254 4.340 -0.002 0.000 0.235 1275 R C 2.178 178.335 176.300 -0.239 0.000 1.131 1275 R CA 1.486 57.189 56.100 -0.661 0.000 0.960 1275 R CB -0.440 29.356 30.300 -0.839 0.000 0.856 1275 R HN 0.217 nan 8.270 nan 0.000 0.436 1276 F N 1.013 120.833 119.950 -0.218 0.000 2.134 1276 F HA -0.130 4.397 4.527 -0.001 0.000 0.299 1276 F C 2.555 178.273 175.800 -0.137 0.000 1.097 1276 F CA 1.027 58.920 58.000 -0.179 0.000 1.264 1276 F CB -0.991 37.926 39.000 -0.139 0.000 1.001 1276 F HN 0.009 nan 8.300 nan 0.000 0.479 1277 R N 0.607 121.153 120.500 0.078 0.000 2.070 1277 R HA -0.167 4.172 4.340 -0.002 0.000 0.233 1277 R C 1.819 178.146 176.300 0.045 0.000 1.137 1277 R CA 2.144 58.265 56.100 0.036 0.000 0.945 1277 R CB -0.472 29.829 30.300 0.002 0.000 0.845 1277 R HN 0.083 nan 8.270 nan 0.000 0.430 1278 D N 0.560 120.978 120.400 0.030 0.000 2.117 1278 D HA -0.138 4.501 4.640 -0.002 0.000 0.197 1278 D C 2.016 178.336 176.300 0.035 0.000 0.987 1278 D CA 1.196 55.234 54.000 0.065 0.000 0.829 1278 D CB -0.112 40.763 40.800 0.125 0.000 0.961 1278 D HN 0.298 nan 8.370 nan 0.000 0.460 1279 L N 0.555 121.738 121.223 -0.066 0.000 2.109 1279 L HA -0.112 4.227 4.340 -0.002 0.000 0.207 1279 L C 2.095 178.982 176.870 0.028 0.000 1.086 1279 L CA 0.628 55.366 54.840 -0.170 0.000 0.760 1279 L CB -0.316 41.449 42.059 -0.491 0.000 0.910 1279 L HN -0.030 nan 8.230 nan 0.000 0.437 1280 N N -0.475 118.257 118.700 0.054 0.000 2.069 1280 N HA -0.243 4.496 4.740 -0.002 0.000 0.191 1280 N C 1.888 177.476 175.510 0.130 0.000 1.031 1280 N CA 1.427 54.533 53.050 0.093 0.000 0.852 1280 N CB -0.363 38.163 38.487 0.064 0.000 1.018 1280 N HN 0.352 nan 8.380 nan 0.000 0.423 1281 H N -0.437 118.651 119.070 0.029 0.000 2.389 1281 H HA -0.101 4.455 4.556 -0.001 0.000 0.299 1281 H C 1.927 177.282 175.328 0.046 0.000 1.081 1281 H CA 1.460 57.522 56.048 0.023 0.000 1.345 1281 H CB -0.508 29.259 29.762 0.009 0.000 1.393 1281 H HN 0.286 nan 8.280 nan 0.000 0.520 1282 Y N 0.389 120.626 120.300 -0.104 0.000 2.145 1282 Y HA -0.244 4.304 4.550 -0.002 0.000 0.286 1282 Y C 2.421 178.316 175.900 -0.009 0.000 1.145 1282 Y CA 2.157 60.185 58.100 -0.120 0.000 1.148 1282 Y CB -0.368 38.023 38.460 -0.116 0.000 0.981 1282 Y HN 0.203 nan 8.280 nan 0.000 0.507 1283 M N 0.301 119.927 119.600 0.043 0.000 2.117 1283 M HA -0.210 4.269 4.480 -0.002 0.000 0.262 1283 M C 2.225 178.473 176.300 -0.088 0.000 1.065 1283 M CA 2.269 57.611 55.300 0.070 0.000 1.114 1283 M CB -0.548 32.236 32.600 0.306 0.000 1.361 1283 M HN 0.481 nan 8.290 nan 0.000 0.408 1284 E N 0.495 120.650 120.200 -0.075 0.000 2.110 1284 E HA -0.244 4.104 4.350 -0.002 0.000 0.193 1284 E C 1.745 178.255 176.600 -0.149 0.000 0.988 1284 E CA 1.198 57.544 56.400 -0.089 0.000 0.804 1284 E CB -0.388 29.300 29.700 -0.020 0.000 0.745 1284 E HN 0.621 nan 8.360 nan 0.000 0.458 1285 Q N 0.115 119.772 119.800 -0.239 0.000 2.083 1285 Q HA -0.059 4.279 4.340 -0.002 0.000 0.198 1285 Q C 2.154 178.001 176.000 -0.255 0.000 0.969 1285 Q CA 1.050 56.703 55.803 -0.250 0.000 0.838 1285 Q CB -0.060 28.484 28.738 -0.323 0.000 0.900 1285 Q HN 0.258 nan 8.270 nan 0.000 0.436 1286 I N 0.405 120.755 120.570 -0.367 0.000 2.614 1286 I HA -0.158 4.011 4.170 -0.002 0.000 0.258 1286 I C 1.327 177.327 176.117 -0.195 0.000 1.189 1286 I CA 1.117 62.228 61.300 -0.314 0.000 1.462 1286 I CB 0.197 37.922 38.000 -0.458 0.000 1.092 1286 I HN 0.137 nan 8.210 nan 0.000 0.442 1287 L N -0.341 120.772 121.223 -0.184 0.000 2.611 1287 L HA 0.137 4.476 4.340 -0.002 0.000 0.229 1287 L C 0.793 177.574 176.870 -0.149 0.000 1.137 1287 L CA 0.233 54.967 54.840 -0.176 0.000 0.901 1287 L CB -0.378 41.548 42.059 -0.220 0.000 1.098 1287 L HN 0.191 nan 8.230 nan 0.000 0.456 1288 N N -1.599 117.020 118.700 -0.136 0.000 2.377 1288 N HA 0.097 4.836 4.740 -0.002 0.000 0.259 1288 N C 0.817 176.272 175.510 -0.092 0.000 1.332 1288 N CA 0.076 53.067 53.050 -0.097 0.000 0.877 1288 N CB 0.570 39.011 38.487 -0.076 0.000 1.299 1288 N HN -0.145 nan 8.380 nan 0.000 0.501 1289 V N -0.839 119.000 119.914 -0.124 0.000 2.300 1289 V HA 0.211 4.330 4.120 -0.002 0.000 0.241 1289 V C 0.864 176.894 176.094 -0.106 0.000 1.034 1289 V CA 1.385 63.614 62.300 -0.119 0.000 1.021 1289 V CB -0.194 31.528 31.823 -0.167 0.000 0.662 1289 V HN 0.514 nan 8.190 nan 0.000 0.458 1290 S N -2.829 112.783 115.700 -0.146 0.000 2.587 1290 S HA 0.293 4.762 4.470 -0.002 0.000 0.269 1290 S C 0.549 175.083 174.600 -0.109 0.000 1.154 1290 S CA -0.214 57.933 58.200 -0.088 0.000 0.824 1290 S CB 0.985 64.133 63.200 -0.087 0.000 1.118 1290 S HN 0.350 nan 8.310 nan 0.000 0.462 1291 H N 0.897 119.881 119.070 -0.143 0.000 2.353 1291 H HA -0.115 4.439 4.556 -0.002 0.000 0.298 1291 H C 1.241 176.437 175.328 -0.219 0.000 1.103 1291 H CA 2.715 58.615 56.048 -0.246 0.000 1.293 1291 H CB 0.039 29.567 29.762 -0.391 0.000 1.372 1291 H HN 0.767 nan 8.280 nan 0.000 0.501 1292 E N -0.146 120.000 120.200 -0.091 0.000 2.150 1292 E HA -0.079 4.270 4.350 -0.002 0.000 0.193 1292 E C 2.566 179.059 176.600 -0.178 0.000 0.985 1292 E CA 0.827 57.197 56.400 -0.050 0.000 0.814 1292 E CB -0.061 29.738 29.700 0.166 0.000 0.752 1292 E HN 0.238 nan 8.360 nan 0.000 0.466 1293 V N 0.421 120.049 119.914 -0.477 0.000 2.283 1293 V HA -0.227 3.892 4.120 -0.002 0.000 0.243 1293 V C 2.084 178.011 176.094 -0.278 0.000 1.039 1293 V CA 2.122 64.048 62.300 -0.623 0.000 1.016 1293 V CB -0.730 30.654 31.823 -0.731 0.000 0.650 1293 V HN 0.307 nan 8.190 nan 0.000 0.449 1294 T N 0.372 114.764 114.554 -0.270 0.000 2.833 1294 T HA -0.125 4.224 4.350 -0.002 0.000 0.269 1294 T C 1.366 175.943 174.700 -0.204 0.000 1.054 1294 T CA 1.331 63.300 62.100 -0.217 0.000 1.135 1294 T CB -0.269 68.453 68.868 -0.242 0.000 0.869 1294 T HN 0.438 nan 8.240 nan 0.000 0.466 1295 N N 1.585 120.118 118.700 -0.279 0.000 2.238 1295 N HA 0.099 4.838 4.740 -0.002 0.000 0.222 1295 N C 0.176 175.627 175.510 -0.098 0.000 1.133 1295 N CA -0.050 52.858 53.050 -0.238 0.000 0.854 1295 N CB 0.463 38.678 38.487 -0.453 0.000 1.041 1295 N HN 0.426 nan 8.380 nan 0.000 0.510 1296 S N 0.005 115.692 115.700 -0.022 0.000 2.585 1296 S HA 0.050 4.519 4.470 -0.002 0.000 0.273 1296 S C 1.025 175.660 174.600 0.059 0.000 1.339 1296 S CA -0.444 57.804 58.200 0.079 0.000 1.028 1296 S CB 1.863 65.194 63.200 0.218 0.000 0.906 1296 S HN 0.063 nan 8.310 nan 0.000 0.528 1297 D N 0.656 121.090 120.400 0.056 0.000 2.149 1297 D HA -0.153 4.486 4.640 -0.002 0.000 0.198 1297 D C 1.986 178.322 176.300 0.060 0.000 0.990 1297 D CA 1.592 55.619 54.000 0.046 0.000 0.839 1297 D CB -0.450 40.368 40.800 0.030 0.000 0.948 1297 D HN 0.640 nan 8.370 nan 0.000 0.460 1298 C N -0.836 118.505 119.300 0.069 0.000 2.413 1298 C HA -0.127 4.332 4.460 -0.002 0.000 0.277 1298 C C 2.794 177.836 174.990 0.086 0.000 1.228 1298 C CA 1.172 60.231 59.018 0.068 0.000 1.731 1298 C CB -1.118 26.667 27.740 0.075 0.000 2.042 1298 C HN 0.262 nan 8.230 nan 0.000 0.468 1299 V N 0.821 120.799 119.914 0.106 0.000 2.307 1299 V HA -0.160 3.959 4.120 -0.002 0.000 0.245 1299 V C 2.433 178.689 176.094 0.271 0.000 1.045 1299 V CA 2.159 64.566 62.300 0.178 0.000 1.024 1299 V CB -0.654 31.264 31.823 0.159 0.000 0.651 1299 V HN 0.590 nan 8.190 nan 0.000 0.449 1300 L N -0.220 121.102 121.223 0.164 0.000 2.046 1300 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 1300 L C 2.611 179.563 176.870 0.137 0.000 1.077 1300 L CA 1.718 56.645 54.840 0.145 0.000 0.747 1300 L CB -0.576 41.526 42.059 0.073 0.000 0.896 1300 L HN 0.289 nan 8.230 nan 0.000 0.432 1301 S N -0.615 115.147 115.700 0.104 0.000 2.383 1301 S HA -0.169 4.300 4.470 -0.002 0.000 0.227 1301 S C 1.746 176.375 174.600 0.049 0.000 1.026 1301 S CA 1.167 59.407 58.200 0.066 0.000 0.981 1301 S CB -0.346 62.883 63.200 0.048 0.000 0.818 1301 S HN 0.348 nan 8.310 nan 0.000 0.472 1302 F N 1.343 121.222 119.950 -0.119 0.000 2.084 1302 F HA -0.065 4.461 4.527 -0.002 0.000 0.296 1302 F C 1.628 177.239 175.800 -0.316 0.000 1.111 1302 F CA 1.457 59.280 58.000 -0.296 0.000 1.224 1302 F CB -0.271 38.431 39.000 -0.497 0.000 0.991 1302 F HN 0.129 nan 8.300 nan 0.000 0.471 1303 F N 0.038 120.069 119.950 0.135 0.000 2.367 1303 F HA 0.040 4.566 4.527 -0.002 0.000 0.298 1303 F C 1.786 177.562 175.800 -0.040 0.000 1.094 1303 F CA 0.862 58.878 58.000 0.026 0.000 1.409 1303 F CB -0.357 38.692 39.000 0.082 0.000 1.064 1303 F HN -0.065 nan 8.300 nan 0.000 0.528 1304 L N -0.906 120.400 121.223 0.138 0.000 2.640 1304 L HA 0.166 4.505 4.340 -0.002 0.000 0.230 1304 L C 1.070 177.967 176.870 0.045 0.000 1.123 1304 L CA -0.165 54.739 54.840 0.108 0.000 0.900 1304 L CB -0.459 41.678 42.059 0.130 0.000 1.146 1304 L HN 0.000 nan 8.230 nan 0.000 0.484 1305 S N -0.998 114.693 115.700 -0.014 0.000 2.624 1305 S HA 0.227 4.695 4.470 -0.002 0.000 0.263 1305 S C 0.390 174.957 174.600 -0.055 0.000 1.287 1305 S CA -0.841 57.334 58.200 -0.042 0.000 0.990 1305 S CB 1.254 64.408 63.200 -0.078 0.000 0.950 1305 S HN 0.018 nan 8.310 nan 0.000 0.561 1306 E N 0.000 120.173 120.200 -0.044 0.000 2.725 1306 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 1306 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 1306 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 1306 E HN 0.000 nan 8.360 nan 0.000 0.440