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 3ks8_1_C DATA FIRST_RESID 208 DATA SEQUENCE ISAKDLKEIM YDHLPGFGTA FHQLVQVICK IGKDNNLLDT IHAEFQASLA DATA SEQUENCE DGDSPQCALI QITKRVPIFQ DVPPPIIHIR SRGDIPRACQ KSLRPAPPSP DATA SEQUENCE KIDRGWVCLF KMQDGKTLGL KI 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 208 I HA 0.000 nan 4.170 nan 0.000 0.288 208 I C 0.000 176.080 176.117 -0.061 0.000 1.063 208 I CA 0.000 61.249 61.300 -0.085 0.000 1.566 208 I CB 0.000 37.906 38.000 -0.157 0.000 1.214 209 S N 4.909 120.568 115.700 -0.068 0.000 2.621 209 S HA 0.869 5.339 4.470 -0.000 0.000 0.302 209 S C 1.033 175.601 174.600 -0.053 0.000 1.093 209 S CA 0.050 58.222 58.200 -0.048 0.000 1.017 209 S CB 1.683 64.859 63.200 -0.040 0.000 1.077 209 S HN 1.270 nan 8.310 nan 0.000 0.517 210 A N 3.659 126.455 122.820 -0.040 0.000 1.873 210 A HA -0.003 4.317 4.320 -0.000 0.000 0.215 210 A C 2.027 179.573 177.584 -0.063 0.000 1.186 210 A CA 1.465 53.476 52.037 -0.044 0.000 0.616 210 A CB -0.751 18.232 19.000 -0.028 0.000 0.823 210 A HN 0.927 nan 8.150 nan 0.000 0.442 211 K N -0.227 120.141 120.400 -0.054 0.000 2.032 211 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 211 K C 1.582 178.140 176.600 -0.071 0.000 1.048 211 K CA 1.570 57.821 56.287 -0.061 0.000 0.927 211 K CB -0.296 32.181 32.500 -0.038 0.000 0.712 211 K HN 0.459 nan 8.250 nan 0.000 0.441 212 D N 0.961 121.325 120.400 -0.059 0.000 2.117 212 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 212 D C 1.941 178.199 176.300 -0.069 0.000 0.982 212 D CA 0.849 54.816 54.000 -0.054 0.000 0.828 212 D CB -0.160 40.607 40.800 -0.054 0.000 0.967 212 D HN 0.038 nan 8.370 nan 0.000 0.464 213 L N 1.480 122.648 121.223 -0.092 0.000 2.093 213 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 213 L C 2.150 178.934 176.870 -0.143 0.000 1.085 213 L CA 1.661 56.439 54.840 -0.104 0.000 0.755 213 L CB -0.441 41.562 42.059 -0.094 0.000 0.904 213 L HN -0.143 nan 8.230 nan 0.000 0.435 214 K N -0.284 120.011 120.400 -0.175 0.000 2.063 214 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 214 K C 1.861 178.273 176.600 -0.313 0.000 1.048 214 K CA 2.022 58.127 56.287 -0.303 0.000 0.928 214 K CB -0.218 32.065 32.500 -0.362 0.000 0.713 214 K HN 0.516 nan 8.250 nan 0.000 0.442 215 E N 0.586 120.685 120.200 -0.168 0.000 2.150 215 E HA -0.144 4.205 4.350 -0.000 0.000 0.193 215 E C 2.100 178.753 176.600 0.089 0.000 0.985 215 E CA 1.161 57.545 56.400 -0.027 0.000 0.814 215 E CB -0.059 29.644 29.700 0.005 0.000 0.752 215 E HN 0.393 nan 8.360 nan 0.000 0.466 216 I N 0.779 121.386 120.570 0.062 0.000 2.142 216 I HA -0.307 3.863 4.170 -0.000 0.000 0.240 216 I C 2.537 178.803 176.117 0.248 0.000 1.078 216 I CA 1.279 62.685 61.300 0.176 0.000 1.343 216 I CB -0.343 37.741 38.000 0.141 0.000 1.046 216 I HN 0.195 nan 8.210 nan 0.000 0.405 217 M N -0.594 118.995 119.600 -0.019 0.000 2.117 217 M HA -0.241 4.239 4.480 -0.000 0.000 0.262 217 M C 2.491 178.928 176.300 0.229 0.000 1.065 217 M CA 1.944 57.153 55.300 -0.153 0.000 1.114 217 M CB -0.595 31.767 32.600 -0.397 0.000 1.361 217 M HN 0.146 nan 8.290 nan 0.000 0.408 218 Y N 1.136 121.467 120.300 0.051 0.000 2.165 218 Y HA -0.243 4.307 4.550 -0.000 0.000 0.286 218 Y C 2.158 178.139 175.900 0.134 0.000 1.155 218 Y CA 1.133 59.297 58.100 0.106 0.000 1.164 218 Y CB -1.035 37.532 38.460 0.179 0.000 0.978 218 Y HN 0.274 nan 8.280 nan 0.000 0.513 219 D N -1.358 119.244 120.400 0.337 0.000 2.389 219 D HA -0.141 4.499 4.640 -0.000 0.000 0.221 219 D C 1.368 177.699 176.300 0.051 0.000 0.974 219 D CA 1.220 55.328 54.000 0.180 0.000 0.923 219 D CB -0.173 40.710 40.800 0.138 0.000 0.892 219 D HN 0.501 nan 8.370 nan 0.000 0.518 220 H N -1.220 117.909 119.070 0.097 0.000 2.729 220 H HA 0.297 4.853 4.556 -0.000 0.000 0.263 220 H C 0.515 175.825 175.328 -0.030 0.000 0.961 220 H CA -0.111 55.976 56.048 0.064 0.000 1.217 220 H CB 0.601 30.467 29.762 0.174 0.000 1.447 220 H HN -0.008 nan 8.280 nan 0.000 0.496 221 L N 2.899 124.138 121.223 0.026 0.000 2.326 221 L HA 0.284 4.624 4.340 -0.000 0.000 0.278 221 L C -1.950 174.817 176.870 -0.173 0.000 1.092 221 L CA -2.133 52.612 54.840 -0.157 0.000 0.810 221 L CB 0.839 42.631 42.059 -0.445 0.000 1.153 221 L HN 0.037 nan 8.230 nan 0.000 0.439 222 P HA 0.310 nan 4.420 nan 0.000 0.274 222 P C 0.152 177.370 177.300 -0.136 0.000 1.237 222 P CA 0.132 63.144 63.100 -0.146 0.000 0.793 222 P CB 0.874 32.518 31.700 -0.094 0.000 0.977 223 G N 0.111 108.777 108.800 -0.223 0.000 2.750 223 G HA2 -0.095 3.864 3.960 -0.000 0.000 0.228 223 G HA3 -0.095 3.864 3.960 -0.000 0.000 0.228 223 G C -1.230 173.309 174.900 -0.602 0.000 1.367 223 G CA -0.656 44.323 45.100 -0.202 0.000 0.871 223 G HN 0.405 nan 8.290 nan 0.000 0.560 224 F N -0.615 119.231 119.950 -0.172 0.000 2.613 224 F HA 0.591 5.117 4.527 -0.001 0.000 0.310 224 F C 1.043 176.563 175.800 -0.467 0.000 1.085 224 F CA 0.549 58.224 58.000 -0.541 0.000 0.945 224 F CB 2.046 40.857 39.000 -0.316 0.000 1.298 224 F HN 1.921 nan 8.300 nan 0.000 0.455 225 G N 1.319 109.840 108.800 -0.465 0.000 2.249 225 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.273 225 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.273 225 G C 0.043 174.948 174.900 0.010 0.000 1.036 225 G CA 0.442 45.455 45.100 -0.145 0.000 0.824 225 G HN 0.989 nan 8.290 nan 0.000 0.504 226 T N -3.859 110.799 114.554 0.173 0.000 2.824 226 T HA 0.745 5.095 4.350 -0.000 0.000 0.277 226 T C 1.818 176.632 174.700 0.190 0.000 0.975 226 T CA 0.368 62.608 62.100 0.234 0.000 0.966 226 T CB 1.631 70.692 68.868 0.323 0.000 1.054 226 T HN 1.333 nan 8.240 nan 0.000 0.533 227 A N 0.141 122.985 122.820 0.040 0.000 1.978 227 A HA 0.045 4.365 4.320 -0.000 0.000 0.220 227 A C 1.865 179.343 177.584 -0.176 0.000 1.170 227 A CA 1.302 53.271 52.037 -0.114 0.000 0.636 227 A CB -1.235 17.585 19.000 -0.300 0.000 0.810 227 A HN 0.793 nan 8.150 nan 0.000 0.448 228 F N -0.743 119.211 119.950 0.007 0.000 2.259 228 F HA -0.045 4.482 4.527 -0.001 0.000 0.298 228 F C 2.263 178.021 175.800 -0.071 0.000 1.088 228 F CA 1.538 59.499 58.000 -0.065 0.000 1.358 228 F CB -0.673 38.245 39.000 -0.135 0.000 1.040 228 F HN 0.321 nan 8.300 nan 0.000 0.505 229 H N -1.132 118.023 119.070 0.142 0.000 2.353 229 H HA -0.170 4.385 4.556 -0.000 0.000 0.300 229 H C 2.134 177.590 175.328 0.213 0.000 1.090 229 H CA 1.619 57.725 56.048 0.097 0.000 1.327 229 H CB -0.223 29.466 29.762 -0.121 0.000 1.383 229 H HN 0.086 nan 8.280 nan 0.000 0.508 230 Q N 0.524 120.477 119.800 0.255 0.000 2.084 230 Q HA -0.111 4.228 4.340 -0.000 0.000 0.202 230 Q C 2.131 178.203 176.000 0.119 0.000 0.978 230 Q CA 0.982 56.897 55.803 0.188 0.000 0.844 230 Q CB -0.370 28.461 28.738 0.155 0.000 0.898 230 Q HN 0.409 nan 8.270 nan 0.000 0.426 231 L N -0.713 120.552 121.223 0.070 0.000 2.093 231 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 231 L C 1.981 178.872 176.870 0.035 0.000 1.085 231 L CA 1.340 56.189 54.840 0.014 0.000 0.755 231 L CB -0.665 41.378 42.059 -0.027 0.000 0.904 231 L HN 0.126 nan 8.230 nan 0.000 0.435 232 V N -0.480 119.498 119.914 0.107 0.000 2.343 232 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 232 V C 2.568 178.692 176.094 0.049 0.000 1.051 232 V CA 1.995 64.345 62.300 0.083 0.000 1.036 232 V CB -0.587 31.379 31.823 0.240 0.000 0.654 232 V HN 0.553 nan 8.190 nan 0.000 0.451 233 Q N -0.749 119.116 119.800 0.109 0.000 2.119 233 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 233 Q C 2.338 178.369 176.000 0.052 0.000 0.972 233 Q CA 1.660 57.504 55.803 0.068 0.000 0.847 233 Q CB -0.201 28.608 28.738 0.118 0.000 0.903 233 Q HN 0.554 nan 8.270 nan 0.000 0.433 234 V N 0.874 120.821 119.914 0.055 0.000 2.295 234 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 234 V C 2.111 178.267 176.094 0.103 0.000 1.049 234 V CA 1.570 63.906 62.300 0.060 0.000 1.024 234 V CB -0.416 31.430 31.823 0.037 0.000 0.648 234 V HN 0.348 nan 8.190 nan 0.000 0.447 235 I N -0.595 120.013 120.570 0.062 0.000 2.226 235 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 235 I C 2.467 178.674 176.117 0.150 0.000 1.100 235 I CA 1.576 62.944 61.300 0.114 0.000 1.374 235 I CB -0.384 37.576 38.000 -0.067 0.000 1.057 235 I HN 0.357 nan 8.210 nan 0.000 0.413 236 C N 0.225 119.557 119.300 0.054 0.000 2.450 236 C HA -0.081 4.379 4.460 -0.000 0.000 0.279 236 C C 2.759 177.771 174.990 0.037 0.000 1.335 236 C CA 0.501 59.534 59.018 0.025 0.000 1.749 236 C CB -0.652 27.066 27.740 -0.036 0.000 1.963 236 C HN 0.410 nan 8.230 nan 0.000 0.501 237 K N 1.784 122.212 120.400 0.048 0.000 2.025 237 K HA 0.020 4.340 4.320 -0.000 0.000 0.207 237 K C 1.586 178.215 176.600 0.049 0.000 1.049 237 K CA 1.693 58.005 56.287 0.042 0.000 0.933 237 K CB -0.629 31.897 32.500 0.043 0.000 0.714 237 K HN 0.460 nan 8.250 nan 0.000 0.438 238 I N 0.123 120.746 120.570 0.087 0.000 2.315 238 I HA -0.121 4.049 4.170 -0.000 0.000 0.248 238 I C 2.248 178.375 176.117 0.017 0.000 1.117 238 I CA 1.254 62.588 61.300 0.058 0.000 1.404 238 I CB -0.602 37.468 38.000 0.117 0.000 1.071 238 I HN 0.392 nan 8.210 nan 0.000 0.419 239 G N 0.976 109.817 108.800 0.069 0.000 2.422 239 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 239 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 239 G C 1.705 176.613 174.900 0.014 0.000 1.146 239 G CA 0.941 46.066 45.100 0.043 0.000 0.769 239 G HN 0.330 nan 8.290 nan 0.000 0.547 240 K N 0.280 120.690 120.400 0.016 0.000 2.031 240 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 240 K C 1.959 178.557 176.600 -0.002 0.000 1.049 240 K CA 1.411 57.701 56.287 0.004 0.000 0.939 240 K CB -0.142 32.360 32.500 0.003 0.000 0.717 240 K HN 0.060 nan 8.250 nan 0.000 0.438 241 D N 0.690 121.088 120.400 -0.002 0.000 2.221 241 D HA -0.140 4.500 4.640 -0.000 0.000 0.204 241 D C 1.016 177.306 176.300 -0.018 0.000 0.982 241 D CA 0.960 54.955 54.000 -0.008 0.000 0.857 241 D CB -0.063 40.733 40.800 -0.008 0.000 0.934 241 D HN 0.286 nan 8.370 nan 0.000 0.475 242 N N -0.023 118.661 118.700 -0.026 0.000 2.184 242 N HA -0.032 4.708 4.740 -0.000 0.000 0.206 242 N C -0.190 175.302 175.510 -0.031 0.000 1.151 242 N CA -0.010 53.017 53.050 -0.039 0.000 0.878 242 N CB 0.576 39.021 38.487 -0.071 0.000 1.014 242 N HN -0.031 nan 8.380 nan 0.000 0.512 243 N N 0.672 119.361 118.700 -0.018 0.000 2.783 243 N HA -0.162 4.578 4.740 -0.000 0.000 0.247 243 N C -0.566 174.940 175.510 -0.007 0.000 1.089 243 N CA 0.312 53.356 53.050 -0.010 0.000 0.690 243 N CB -1.476 37.004 38.487 -0.011 0.000 0.991 243 N HN 0.293 nan 8.380 nan 0.000 0.552 244 L N -0.126 121.095 121.223 -0.005 0.000 3.229 244 L HA 0.284 4.624 4.340 -0.000 0.000 0.286 244 L C 1.730 178.624 176.870 0.040 0.000 1.239 244 L CA -0.330 54.513 54.840 0.006 0.000 1.035 244 L CB 0.112 42.155 42.059 -0.027 0.000 1.408 244 L HN 0.139 nan 8.230 nan 0.000 0.593 245 L N 0.664 121.910 121.223 0.038 0.000 2.127 245 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 245 L C 2.418 179.342 176.870 0.090 0.000 1.089 245 L CA 1.544 56.417 54.840 0.055 0.000 0.757 245 L CB -0.431 41.642 42.059 0.023 0.000 0.899 245 L HN 0.515 nan 8.230 nan 0.000 0.434 246 D N -1.103 119.343 120.400 0.076 0.000 2.097 246 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 246 D C 1.843 178.216 176.300 0.123 0.000 0.989 246 D CA 2.000 56.064 54.000 0.107 0.000 0.827 246 D CB -0.770 40.071 40.800 0.069 0.000 0.966 246 D HN 0.179 nan 8.370 nan 0.000 0.456 247 T N 1.170 115.776 114.554 0.086 0.000 2.746 247 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 247 T C 2.264 177.028 174.700 0.106 0.000 1.039 247 T CA 1.115 63.262 62.100 0.079 0.000 1.142 247 T CB -0.268 68.634 68.868 0.057 0.000 0.866 247 T HN 0.202 nan 8.240 nan 0.000 0.444 248 I N 0.229 120.879 120.570 0.134 0.000 2.252 248 I HA -0.180 3.989 4.170 -0.000 0.000 0.245 248 I C 2.593 178.813 176.117 0.171 0.000 1.102 248 I CA 1.319 62.718 61.300 0.165 0.000 1.385 248 I CB -0.487 37.621 38.000 0.180 0.000 1.064 248 I HN 0.407 nan 8.210 nan 0.000 0.414 249 H N 1.588 120.708 119.070 0.084 0.000 2.321 249 H HA -0.174 4.382 4.556 -0.000 0.000 0.300 249 H C 2.254 177.661 175.328 0.133 0.000 1.087 249 H CA 1.715 57.825 56.048 0.105 0.000 1.319 249 H CB 0.212 30.014 29.762 0.066 0.000 1.379 249 H HN 0.317 nan 8.280 nan 0.000 0.501 250 A N 0.977 123.748 122.820 -0.081 0.000 1.892 250 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 250 A C 2.343 179.873 177.584 -0.090 0.000 1.188 250 A CA 2.106 54.063 52.037 -0.133 0.000 0.631 250 A CB -0.611 18.380 19.000 -0.015 0.000 0.822 250 A HN 0.572 nan 8.150 nan 0.000 0.447 251 E N -0.824 119.377 120.200 0.001 0.000 2.072 251 E HA -0.160 4.189 4.350 -0.000 0.000 0.191 251 E C 1.642 178.256 176.600 0.023 0.000 0.985 251 E CA 1.346 57.758 56.400 0.020 0.000 0.801 251 E CB -0.567 29.174 29.700 0.069 0.000 0.750 251 E HN 0.503 nan 8.360 nan 0.000 0.452 252 F N 1.271 121.161 119.950 -0.101 0.000 2.069 252 F HA -0.232 4.295 4.527 -0.001 0.000 0.298 252 F C 2.144 177.846 175.800 -0.164 0.000 1.113 252 F CA 1.955 59.881 58.000 -0.124 0.000 1.214 252 F CB -0.429 38.507 39.000 -0.107 0.000 0.978 252 F HN 0.066 nan 8.300 nan 0.000 0.474 253 Q N 0.375 120.029 119.800 -0.243 0.000 2.124 253 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 253 Q C 2.509 178.362 176.000 -0.244 0.000 0.977 253 Q CA 1.521 57.137 55.803 -0.311 0.000 0.850 253 Q CB -1.161 27.401 28.738 -0.295 0.000 0.901 253 Q HN 0.550 nan 8.270 nan 0.000 0.429 254 A N 0.336 123.051 122.820 -0.176 0.000 1.902 254 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 254 A C 2.502 180.004 177.584 -0.136 0.000 1.181 254 A CA 1.807 53.770 52.037 -0.124 0.000 0.623 254 A CB -0.644 18.310 19.000 -0.078 0.000 0.818 254 A HN 0.311 nan 8.150 nan 0.000 0.443 255 S N -0.266 115.335 115.700 -0.164 0.000 2.353 255 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 255 S C 1.869 176.346 174.600 -0.205 0.000 1.035 255 S CA 1.557 59.657 58.200 -0.166 0.000 1.025 255 S CB -0.515 62.584 63.200 -0.168 0.000 0.902 255 S HN 0.513 nan 8.310 nan 0.000 0.440 256 L N 0.971 122.004 121.223 -0.316 0.000 2.043 256 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 256 L C 2.750 179.520 176.870 -0.166 0.000 1.075 256 L CA 1.404 56.077 54.840 -0.279 0.000 0.752 256 L CB -0.734 41.100 42.059 -0.376 0.000 0.891 256 L HN 0.336 nan 8.230 nan 0.000 0.432 257 A N -0.421 122.311 122.820 -0.146 0.000 1.972 257 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 257 A C 1.809 179.346 177.584 -0.078 0.000 1.169 257 A CA 1.748 53.728 52.037 -0.095 0.000 0.635 257 A CB -0.466 18.485 19.000 -0.082 0.000 0.810 257 A HN 0.407 nan 8.150 nan 0.000 0.446 258 D N -0.831 119.519 120.400 -0.083 0.000 2.392 258 D HA 0.125 4.764 4.640 -0.000 0.000 0.228 258 D C 1.302 177.563 176.300 -0.065 0.000 1.003 258 D CA 1.174 55.135 54.000 -0.065 0.000 0.917 258 D CB -0.188 40.575 40.800 -0.062 0.000 0.890 258 D HN 0.660 nan 8.370 nan 0.000 0.532 259 G N 1.581 110.334 108.800 -0.079 0.000 2.137 259 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.237 259 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.237 259 G C -0.348 174.503 174.900 -0.081 0.000 1.002 259 G CA -0.296 44.760 45.100 -0.073 0.000 0.702 259 G HN 0.166 nan 8.290 nan 0.000 0.515 260 D N 0.956 121.294 120.400 -0.103 0.000 2.341 260 D HA 0.480 5.120 4.640 -0.000 0.000 0.245 260 D C 1.283 177.510 176.300 -0.122 0.000 1.106 260 D CA 0.625 54.562 54.000 -0.105 0.000 0.905 260 D CB 1.318 42.052 40.800 -0.111 0.000 1.202 260 D HN 0.555 nan 8.370 nan 0.000 0.426 261 S N 1.630 117.265 115.700 -0.108 0.000 2.573 261 S HA 0.101 4.571 4.470 -0.000 0.000 0.277 261 S C -1.795 172.720 174.600 -0.141 0.000 1.346 261 S CA -0.898 57.232 58.200 -0.116 0.000 1.034 261 S CB 1.133 64.259 63.200 -0.124 0.000 0.879 261 S HN 0.171 nan 8.310 nan 0.000 0.528 262 P HA -0.121 nan 4.420 nan 0.000 0.216 262 P C 1.501 178.733 177.300 -0.112 0.000 1.150 262 P CA 1.296 64.359 63.100 -0.063 0.000 0.837 262 P CB -0.008 31.735 31.700 0.072 0.000 0.786 263 Q N -1.252 118.354 119.800 -0.323 0.000 2.030 263 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 263 Q C 2.366 178.183 176.000 -0.305 0.000 0.986 263 Q CA 1.572 56.963 55.803 -0.686 0.000 0.843 263 Q CB -1.241 26.859 28.738 -1.064 0.000 0.904 263 Q HN 0.246 nan 8.270 nan 0.000 0.420 264 C N 0.498 119.691 119.300 -0.177 0.000 2.398 264 C HA -0.219 4.240 4.460 -0.000 0.000 0.276 264 C C 2.923 177.896 174.990 -0.028 0.000 1.222 264 C CA 1.157 60.134 59.018 -0.068 0.000 1.746 264 C CB -1.123 26.572 27.740 -0.074 0.000 2.039 264 C HN 0.633 nan 8.230 nan 0.000 0.470 265 A N -0.084 122.711 122.820 -0.043 0.000 1.940 265 A HA -0.120 4.199 4.320 -0.000 0.000 0.219 265 A C 2.166 179.825 177.584 0.124 0.000 1.176 265 A CA 1.933 53.970 52.037 -0.000 0.000 0.631 265 A CB -0.683 18.230 19.000 -0.146 0.000 0.814 265 A HN 0.696 nan 8.150 nan 0.000 0.446 266 L N -0.397 120.915 121.223 0.149 0.000 2.046 266 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 266 L C 2.407 179.305 176.870 0.046 0.000 1.077 266 L CA 0.782 55.689 54.840 0.113 0.000 0.747 266 L CB -0.500 41.650 42.059 0.153 0.000 0.896 266 L HN 0.323 nan 8.230 nan 0.000 0.432 267 I N -0.251 120.368 120.570 0.082 0.000 2.226 267 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 267 I C 2.671 178.792 176.117 0.008 0.000 1.100 267 I CA 1.384 62.712 61.300 0.047 0.000 1.374 267 I CB -1.102 36.945 38.000 0.079 0.000 1.057 267 I HN 0.423 nan 8.210 nan 0.000 0.413 268 Q N 0.420 120.230 119.800 0.017 0.000 2.124 268 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 268 Q C 2.407 178.421 176.000 0.024 0.000 0.977 268 Q CA 1.301 57.114 55.803 0.016 0.000 0.850 268 Q CB -0.252 28.491 28.738 0.010 0.000 0.901 268 Q HN 0.529 nan 8.270 nan 0.000 0.429 269 I N 1.219 121.798 120.570 0.014 0.000 2.163 269 I HA -0.288 3.881 4.170 -0.000 0.000 0.243 269 I C 2.649 178.741 176.117 -0.041 0.000 1.085 269 I CA 1.817 63.124 61.300 0.013 0.000 1.347 269 I CB -0.687 37.295 38.000 -0.030 0.000 1.044 269 I HN 0.299 nan 8.210 nan 0.000 0.408 270 T N -1.315 113.118 114.554 -0.202 0.000 2.833 270 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 270 T C 1.781 176.521 174.700 0.067 0.000 1.054 270 T CA 1.116 63.087 62.100 -0.216 0.000 1.135 270 T CB -0.263 68.474 68.868 -0.219 0.000 0.869 270 T HN 0.326 nan 8.240 nan 0.000 0.466 271 K N 0.164 120.594 120.400 0.049 0.000 2.243 271 K HA 0.202 4.521 4.320 -0.000 0.000 0.201 271 K C 2.679 179.332 176.600 0.088 0.000 1.051 271 K CA 0.403 56.731 56.287 0.069 0.000 0.970 271 K CB 0.158 32.681 32.500 0.039 0.000 0.755 271 K HN 0.322 nan 8.250 nan 0.000 0.465 272 R N 0.153 120.713 120.500 0.101 0.000 2.221 272 R HA 0.142 4.482 4.340 -0.000 0.000 0.195 272 R C 0.244 176.613 176.300 0.115 0.000 0.956 272 R CA 0.147 56.300 56.100 0.089 0.000 1.064 272 R CB 0.517 30.854 30.300 0.063 0.000 1.049 272 R HN -0.110 nan 8.270 nan 0.000 0.534 273 V N 4.410 124.440 119.914 0.194 0.000 2.427 273 V HA 0.087 4.207 4.120 -0.000 0.000 0.268 273 V C -1.617 174.563 176.094 0.142 0.000 1.046 273 V CA -1.071 61.343 62.300 0.190 0.000 0.970 273 V CB 1.363 33.369 31.823 0.305 0.000 1.001 273 V HN 0.029 nan 8.190 nan 0.000 0.476 274 P HA -0.127 nan 4.420 nan 0.000 0.220 274 P C 1.758 179.022 177.300 -0.060 0.000 1.148 274 P CA 0.584 63.691 63.100 0.012 0.000 0.803 274 P CB 0.225 31.921 31.700 -0.005 0.000 0.782 275 I N -0.872 119.575 120.570 -0.206 0.000 2.300 275 I HA -0.236 3.934 4.170 -0.000 0.000 0.252 275 I C 1.459 177.359 176.117 -0.361 0.000 1.119 275 I CA 1.442 62.532 61.300 -0.350 0.000 1.384 275 I CB -0.974 36.700 38.000 -0.545 0.000 1.062 275 I HN -0.186 nan 8.210 nan 0.000 0.426 276 F N -0.246 119.715 119.950 0.018 0.000 2.748 276 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 276 F C 2.300 178.115 175.800 0.025 0.000 1.154 276 F CA 0.445 58.458 58.000 0.021 0.000 1.446 276 F CB -0.741 38.275 39.000 0.026 0.000 1.112 276 F HN 0.145 nan 8.300 nan 0.000 0.584 277 Q N -0.256 119.620 119.800 0.126 0.000 2.354 277 Q HA -0.034 4.306 4.340 -0.000 0.000 0.203 277 Q C 0.864 176.891 176.000 0.045 0.000 0.933 277 Q CA 0.923 56.778 55.803 0.086 0.000 0.901 277 Q CB 0.183 28.959 28.738 0.064 0.000 1.007 277 Q HN 0.262 nan 8.270 nan 0.000 0.495 278 D N -0.343 120.063 120.400 0.009 0.000 2.395 278 D HA 0.063 4.702 4.640 -0.000 0.000 0.213 278 D C -0.135 176.156 176.300 -0.015 0.000 1.110 278 D CA 0.211 54.205 54.000 -0.010 0.000 0.835 278 D CB 0.963 41.745 40.800 -0.031 0.000 0.965 278 D HN 0.094 nan 8.370 nan 0.000 0.505 279 V N -1.528 118.384 119.914 -0.002 0.000 2.876 279 V HA 0.637 4.756 4.120 -0.000 0.000 0.312 279 V C -2.906 173.201 176.094 0.022 0.000 1.085 279 V CA -2.150 60.148 62.300 -0.002 0.000 0.945 279 V CB 2.819 34.630 31.823 -0.020 0.000 1.017 279 V HN -0.273 nan 8.190 nan 0.000 0.428 280 P HA 0.383 nan 4.420 nan 0.000 0.272 280 P C -2.836 174.469 177.300 0.008 0.000 1.223 280 P CA -1.454 61.643 63.100 -0.005 0.000 0.784 280 P CB -0.206 31.476 31.700 -0.029 0.000 0.923 281 P HA 0.142 nan 4.420 nan 0.000 0.265 281 P C -2.265 175.009 177.300 -0.043 0.000 1.193 281 P CA -0.675 62.427 63.100 0.003 0.000 0.765 281 P CB -1.151 30.553 31.700 0.007 0.000 0.823 282 P HA 0.062 nan 4.420 nan 0.000 0.266 282 P C -0.259 176.962 177.300 -0.132 0.000 1.195 282 P CA 0.432 63.493 63.100 -0.065 0.000 0.768 282 P CB 0.231 31.903 31.700 -0.047 0.000 0.838 283 I N 3.857 124.347 120.570 -0.134 0.000 2.337 283 I HA 0.203 4.372 4.170 -0.000 0.000 0.291 283 I C 0.428 176.393 176.117 -0.253 0.000 1.046 283 I CA 0.035 61.201 61.300 -0.224 0.000 1.324 283 I CB 0.167 38.030 38.000 -0.227 0.000 1.409 283 I HN 0.160 nan 8.210 nan 0.000 0.494 284 I N 6.233 126.640 120.570 -0.271 0.000 2.354 284 I HA 0.250 4.420 4.170 -0.000 0.000 0.292 284 I C -0.084 175.985 176.117 -0.080 0.000 0.989 284 I CA -0.541 60.690 61.300 -0.114 0.000 1.188 284 I CB 0.670 38.643 38.000 -0.045 0.000 1.342 284 I HN 0.450 nan 8.210 nan 0.000 0.457 285 H N 7.472 126.606 119.070 0.106 0.000 2.562 285 H HA 0.537 5.093 4.556 -0.001 0.000 0.314 285 H C -0.390 175.007 175.328 0.116 0.000 1.079 285 H CA -0.223 55.885 56.048 0.101 0.000 1.349 285 H CB 1.392 31.189 29.762 0.060 0.000 1.432 285 H HN 0.500 nan 8.280 nan 0.000 0.479 286 I N -0.874 119.822 120.570 0.210 0.000 2.828 286 I HA 0.415 4.585 4.170 -0.000 0.000 0.302 286 I C 1.181 177.351 176.117 0.087 0.000 1.101 286 I CA -1.204 60.174 61.300 0.130 0.000 1.031 286 I CB 2.868 40.917 38.000 0.081 0.000 1.231 286 I HN 0.343 nan 8.210 nan 0.000 0.427 287 R N 2.332 122.863 120.500 0.052 0.000 2.107 287 R HA 0.020 4.359 4.340 -0.000 0.000 0.223 287 R C 0.896 177.208 176.300 0.020 0.000 1.138 287 R CA 1.696 57.816 56.100 0.033 0.000 0.900 287 R CB -0.224 30.087 30.300 0.019 0.000 0.814 287 R HN 0.819 nan 8.270 nan 0.000 0.437 288 S N -1.534 114.165 115.700 -0.002 0.000 2.689 288 S HA 0.239 4.708 4.470 -0.000 0.000 0.306 288 S C 0.710 175.283 174.600 -0.045 0.000 1.104 288 S CA -0.807 57.385 58.200 -0.014 0.000 0.973 288 S CB 1.723 64.914 63.200 -0.015 0.000 1.121 288 S HN 0.421 nan 8.310 nan 0.000 0.523 289 R N 1.199 121.670 120.500 -0.047 0.000 2.105 289 R HA -0.041 4.299 4.340 -0.000 0.000 0.239 289 R C 1.883 178.121 176.300 -0.103 0.000 1.135 289 R CA 1.840 57.890 56.100 -0.083 0.000 0.967 289 R CB -1.128 29.142 30.300 -0.050 0.000 0.861 289 R HN 0.791 nan 8.270 nan 0.000 0.442 290 G N -0.120 108.640 108.800 -0.067 0.000 2.586 290 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 290 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 290 G C 0.477 175.334 174.900 -0.073 0.000 1.128 290 G CA 0.612 45.675 45.100 -0.061 0.000 0.774 290 G HN 0.349 nan 8.290 nan 0.000 0.543 291 D N 0.046 120.391 120.400 -0.092 0.000 2.355 291 D HA 0.077 4.717 4.640 -0.000 0.000 0.218 291 D C 0.951 177.164 176.300 -0.147 0.000 1.004 291 D CA 0.120 54.065 54.000 -0.092 0.000 0.880 291 D CB 0.354 41.112 40.800 -0.070 0.000 0.911 291 D HN 0.301 nan 8.370 nan 0.000 0.528 292 I N 1.776 122.214 120.570 -0.220 0.000 2.365 292 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 292 I C -2.032 173.991 176.117 -0.156 0.000 1.004 292 I CA -2.161 58.957 61.300 -0.304 0.000 1.311 292 I CB 1.328 39.025 38.000 -0.504 0.000 1.401 292 I HN -0.325 nan 8.210 nan 0.000 0.491 293 P HA -0.008 nan 4.420 nan 0.000 0.269 293 P C 0.575 177.851 177.300 -0.040 0.000 1.211 293 P CA -0.146 62.926 63.100 -0.047 0.000 0.781 293 P CB 0.562 32.252 31.700 -0.016 0.000 0.877 294 R N 2.314 122.799 120.500 -0.024 0.000 2.091 294 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 294 R C 1.794 178.090 176.300 -0.006 0.000 1.136 294 R CA 2.043 58.134 56.100 -0.016 0.000 0.959 294 R CB -0.879 29.417 30.300 -0.007 0.000 0.856 294 R HN 0.550 nan 8.270 nan 0.000 0.437 295 A N -0.267 122.557 122.820 0.006 0.000 2.067 295 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 295 A C 2.108 179.704 177.584 0.019 0.000 1.158 295 A CA 1.247 53.296 52.037 0.021 0.000 0.661 295 A CB -0.367 18.658 19.000 0.041 0.000 0.801 295 A HN 0.584 nan 8.150 nan 0.000 0.452 296 C N -0.762 118.545 119.300 0.012 0.000 2.673 296 C HA 0.067 4.527 4.460 -0.000 0.000 0.264 296 C C 2.515 177.508 174.990 0.004 0.000 1.304 296 C CA 0.024 59.053 59.018 0.017 0.000 1.727 296 C CB -0.667 27.100 27.740 0.046 0.000 1.932 296 C HN 0.570 nan 8.230 nan 0.000 0.563 297 Q N 1.766 121.557 119.800 -0.013 0.000 2.061 297 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 297 Q C 1.954 177.953 176.000 -0.002 0.000 0.984 297 Q CA 1.315 57.107 55.803 -0.018 0.000 0.846 297 Q CB -0.310 28.413 28.738 -0.024 0.000 0.902 297 Q HN 0.654 nan 8.270 nan 0.000 0.421 298 K N 0.145 120.544 120.400 -0.002 0.000 2.504 298 K HA 0.058 4.378 4.320 -0.000 0.000 0.195 298 K C 1.515 178.112 176.600 -0.004 0.000 1.036 298 K CA 0.341 56.627 56.287 -0.001 0.000 0.984 298 K CB 0.210 32.708 32.500 -0.002 0.000 0.788 298 K HN -0.022 nan 8.250 nan 0.000 0.488 299 S N 0.763 116.460 115.700 -0.004 0.000 2.556 299 S HA 0.186 4.656 4.470 -0.000 0.000 0.216 299 S C 0.534 175.143 174.600 0.015 0.000 0.970 299 S CA -0.220 57.968 58.200 -0.020 0.000 0.912 299 S CB 0.158 63.331 63.200 -0.045 0.000 0.790 299 S HN 0.146 nan 8.310 nan 0.000 0.504 300 L N 3.112 124.366 121.223 0.052 0.000 2.371 300 L HA 0.543 4.883 4.340 -0.000 0.000 0.272 300 L C 0.361 177.297 176.870 0.110 0.000 1.124 300 L CA -0.234 54.671 54.840 0.109 0.000 0.816 300 L CB 0.576 42.694 42.059 0.098 0.000 1.129 300 L HN 0.273 nan 8.230 nan 0.000 0.448 301 R N 2.022 122.630 120.500 0.181 0.000 2.709 301 R HA 0.489 4.828 4.340 -0.000 0.000 0.270 301 R C -3.135 173.314 176.300 0.249 0.000 1.038 301 R CA -1.802 54.412 56.100 0.190 0.000 0.872 301 R CB 0.821 31.228 30.300 0.178 0.000 1.259 301 R HN 0.141 nan 8.270 nan 0.000 0.473 302 P HA 0.127 nan 4.420 nan 0.000 0.271 302 P C -0.649 176.674 177.300 0.039 0.000 1.226 302 P CA -0.058 63.095 63.100 0.087 0.000 0.765 302 P CB 1.027 32.760 31.700 0.055 0.000 0.835 303 A N 6.078 128.789 122.820 -0.182 0.000 2.340 303 A HA 0.544 4.864 4.320 -0.000 0.000 0.268 303 A C -1.704 175.642 177.584 -0.397 0.000 1.100 303 A CA -1.114 50.541 52.037 -0.637 0.000 0.803 303 A CB -0.855 17.665 19.000 -0.800 0.000 1.043 303 A HN 0.440 nan 8.150 nan 0.000 0.488 304 P HA 0.236 nan 4.420 nan 0.000 0.275 304 P C -2.060 175.085 177.300 -0.259 0.000 1.266 304 P CA -1.084 61.881 63.100 -0.226 0.000 0.793 304 P CB -0.320 31.300 31.700 -0.134 0.000 1.074 305 P HA -0.106 nan 4.420 nan 0.000 0.214 305 P C 0.445 177.653 177.300 -0.153 0.000 1.169 305 P CA 1.687 64.709 63.100 -0.131 0.000 0.908 305 P CB -0.143 31.509 31.700 -0.081 0.000 0.791 306 S N -0.110 115.501 115.700 -0.147 0.000 2.080 306 S HA 0.261 4.731 4.470 -0.000 0.000 0.162 306 S C -2.467 172.025 174.600 -0.179 0.000 1.618 306 S CA -1.035 57.084 58.200 -0.136 0.000 1.200 306 S CB 0.193 63.350 63.200 -0.072 0.000 1.135 306 S HN 0.113 nan 8.310 nan 0.000 0.455 307 P HA 0.136 nan 4.420 nan 0.000 0.264 307 P C -0.698 176.531 177.300 -0.119 0.000 1.193 307 P CA -0.230 62.537 63.100 -0.556 0.000 0.763 307 P CB 0.557 31.653 31.700 -1.007 0.000 0.810 308 K N 3.573 124.064 120.400 0.153 0.000 2.185 308 K HA 0.308 4.628 4.320 -0.000 0.000 0.269 308 K C 1.577 178.337 176.600 0.265 0.000 0.987 308 K CA -0.876 55.521 56.287 0.184 0.000 0.865 308 K CB 1.369 33.964 32.500 0.158 0.000 1.090 308 K HN 0.403 nan 8.250 nan 0.000 0.450 309 I N 1.264 121.947 120.570 0.188 0.000 2.335 309 I HA -0.294 3.876 4.170 -0.000 0.000 0.251 309 I C 1.568 177.753 176.117 0.114 0.000 1.129 309 I CA 1.484 62.883 61.300 0.164 0.000 1.402 309 I CB -0.110 37.996 38.000 0.177 0.000 1.069 309 I HN 0.631 nan 8.210 nan 0.000 0.424 310 D N 0.998 121.474 120.400 0.127 0.000 2.336 310 D HA -0.107 4.532 4.640 -0.000 0.000 0.229 310 D C 1.517 177.854 176.300 0.062 0.000 1.061 310 D CA 0.289 54.341 54.000 0.086 0.000 0.875 310 D CB -0.091 40.773 40.800 0.107 0.000 0.904 310 D HN 0.379 nan 8.370 nan 0.000 0.525 311 R N -0.497 120.055 120.500 0.087 0.000 2.509 311 R HA 0.301 4.641 4.340 -0.000 0.000 0.300 311 R C 0.944 177.179 176.300 -0.109 0.000 0.985 311 R CA 0.356 56.484 56.100 0.047 0.000 1.092 311 R CB 0.936 31.334 30.300 0.163 0.000 1.237 311 R HN 0.255 nan 8.270 nan 0.000 0.546 312 G N 0.362 109.097 108.800 -0.108 0.000 2.176 312 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.232 312 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.232 312 G C -0.420 174.305 174.900 -0.293 0.000 0.986 312 G CA -0.567 44.389 45.100 -0.241 0.000 0.643 312 G HN 0.325 nan 8.290 nan 0.000 0.522 313 W N 1.318 122.590 121.300 -0.048 0.000 2.430 313 W HA 0.511 5.171 4.660 -0.000 0.000 0.380 313 W C 1.429 177.904 176.519 -0.072 0.000 1.045 313 W CA -0.543 56.769 57.345 -0.055 0.000 1.547 313 W CB 0.765 30.201 29.460 -0.041 0.000 1.554 313 W HN -0.005 nan 8.180 nan 0.000 0.378 314 V N 2.702 122.661 119.914 0.074 0.000 2.358 314 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 314 V C 1.111 177.195 176.094 -0.018 0.000 1.047 314 V CA 1.496 63.795 62.300 -0.002 0.000 1.035 314 V CB -0.981 30.809 31.823 -0.056 0.000 0.658 314 V HN 0.739 nan 8.190 nan 0.000 0.452 315 C N -2.541 116.728 119.300 -0.052 0.000 3.216 315 C HA 0.600 5.060 4.460 -0.000 0.000 0.346 315 C C -1.280 173.543 174.990 -0.278 0.000 1.384 315 C CA -1.526 57.372 59.018 -0.200 0.000 1.208 315 C CB 0.721 28.250 27.740 -0.353 0.000 1.483 315 C HN 0.145 nan 8.230 nan 0.000 0.453 316 L N 1.487 122.497 121.223 -0.355 0.000 2.343 316 L HA 0.585 4.925 4.340 -0.000 0.000 0.278 316 L C -1.095 175.553 176.870 -0.371 0.000 0.996 316 L CA -0.194 54.478 54.840 -0.280 0.000 0.831 316 L CB 1.264 43.213 42.059 -0.183 0.000 1.232 316 L HN 0.603 nan 8.230 nan 0.000 0.413 317 F N 2.783 122.718 119.950 -0.025 0.000 2.404 317 F HA 0.317 4.844 4.527 0.000 0.000 0.358 317 F C 0.581 176.349 175.800 -0.052 0.000 1.120 317 F CA -0.454 57.523 58.000 -0.038 0.000 1.144 317 F CB 0.880 39.878 39.000 -0.002 0.000 1.133 317 F HN 0.301 nan 8.300 nan 0.000 0.495 318 K N 4.645 125.084 120.400 0.066 0.000 2.263 318 K HA 0.503 4.823 4.320 -0.000 0.000 0.272 318 K C -0.447 176.219 176.600 0.110 0.000 1.033 318 K CA -0.597 55.713 56.287 0.039 0.000 0.884 318 K CB 0.724 33.185 32.500 -0.065 0.000 1.107 318 K HN 0.568 nan 8.250 nan 0.000 0.460 319 M N 2.123 121.782 119.600 0.098 0.000 2.159 319 M HA 0.119 4.598 4.480 -0.000 0.000 0.293 319 M C 1.306 177.658 176.300 0.088 0.000 1.186 319 M CA 0.384 55.736 55.300 0.087 0.000 1.073 319 M CB 0.718 33.352 32.600 0.056 0.000 1.419 319 M HN 0.567 nan 8.290 nan 0.000 0.490 320 Q N 0.101 119.941 119.800 0.068 0.000 2.364 320 Q HA -0.169 4.170 4.340 -0.000 0.000 0.207 320 Q C 0.516 176.542 176.000 0.043 0.000 0.970 320 Q CA 1.454 57.290 55.803 0.055 0.000 0.888 320 Q CB -0.215 28.546 28.738 0.038 0.000 0.951 320 Q HN 0.768 nan 8.270 nan 0.000 0.469 321 D N -2.029 118.394 120.400 0.039 0.000 2.349 321 D HA 0.080 4.719 4.640 -0.000 0.000 0.224 321 D C 1.105 177.424 176.300 0.032 0.000 1.029 321 D CA 0.651 54.669 54.000 0.030 0.000 0.879 321 D CB 0.212 41.026 40.800 0.024 0.000 0.906 321 D HN 0.208 nan 8.370 nan 0.000 0.528 322 G N 0.234 109.061 108.800 0.044 0.000 2.225 322 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.254 322 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.254 322 G C 0.290 175.211 174.900 0.035 0.000 0.988 322 G CA 0.086 45.211 45.100 0.042 0.000 0.625 322 G HN 0.398 nan 8.290 nan 0.000 0.527 323 K N 1.044 121.464 120.400 0.034 0.000 2.436 323 K HA 0.450 4.770 4.320 -0.000 0.000 0.275 323 K C -0.251 176.373 176.600 0.040 0.000 0.999 323 K CA 0.696 57.002 56.287 0.031 0.000 0.980 323 K CB 0.614 33.133 32.500 0.031 0.000 0.919 323 K HN 0.115 nan 8.250 nan 0.000 0.484 324 T N 3.143 117.716 114.554 0.032 0.000 2.841 324 T HA 0.422 4.772 4.350 -0.000 0.000 0.285 324 T C -0.759 173.974 174.700 0.055 0.000 0.991 324 T CA -0.684 61.438 62.100 0.037 0.000 0.966 324 T CB 0.651 69.515 68.868 -0.007 0.000 0.962 324 T HN 0.290 nan 8.240 nan 0.000 0.438 325 L N 2.482 123.773 121.223 0.114 0.000 2.341 325 L HA 0.681 5.021 4.340 -0.000 0.000 0.278 325 L C 0.909 177.900 176.870 0.202 0.000 1.005 325 L CA -0.946 53.987 54.840 0.154 0.000 0.818 325 L CB 1.742 43.907 42.059 0.177 0.000 1.259 325 L HN 0.730 nan 8.230 nan 0.000 0.418 326 G N 2.394 111.323 108.800 0.214 0.000 2.415 326 G HA2 0.422 4.382 3.960 -0.000 0.000 0.269 326 G HA3 0.422 4.382 3.960 -0.000 0.000 0.269 326 G C -0.929 174.199 174.900 0.380 0.000 1.209 326 G CA -0.441 44.850 45.100 0.318 0.000 0.835 326 G HN 0.401 nan 8.290 nan 0.000 0.534 327 L N 1.294 122.679 121.223 0.270 0.000 2.278 327 L HA 0.608 4.948 4.340 -0.000 0.000 0.287 327 L C 0.064 176.962 176.870 0.047 0.000 1.072 327 L CA -0.724 54.227 54.840 0.185 0.000 0.819 327 L CB 0.974 43.142 42.059 0.181 0.000 1.176 327 L HN 0.429 nan 8.230 nan 0.000 0.435 328 K N 5.210 125.530 120.400 -0.134 0.000 2.413 328 K HA 0.622 4.942 4.320 -0.000 0.000 0.257 328 K C -0.961 175.426 176.600 -0.356 0.000 0.946 328 K CA -0.356 55.655 56.287 -0.460 0.000 0.823 328 K CB 0.939 32.919 32.500 -0.867 0.000 1.109 328 K HN 0.657 nan 8.250 nan 0.000 0.427 329 I N 0.000 120.349 120.570 -0.368 0.000 2.984 329 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 329 I CA 0.000 61.106 61.300 -0.323 0.000 1.566 329 I CB 0.000 37.770 38.000 -0.383 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494