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 3dbz_1_C DATA FIRST_RESID 206 DATA SEQUENCE SLRQQVEALQ GQVQHLQAAF SQYKKVELFP NGQSVGEKIF KTAGFVKPFT DATA SEQUENCE EAQLLcTQAG GQLASPRSAA ENAALQQLVV AKNEAAFLSM TDSKTEGKFT DATA SEQUENCE YPTGESLVYS NWAPGEPNDD GGSEDcVEIF TNGKWNDRAc GEKRLVVcEF 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 206 S HA 0.000 nan 4.470 nan 0.000 0.327 206 S C 0.000 174.598 174.600 -0.004 0.000 1.055 206 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 206 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 207 L N 2.882 124.103 121.223 -0.004 0.000 2.017 207 L HA 0.305 4.646 4.340 0.002 0.000 0.208 207 L C 2.590 179.458 176.870 -0.004 0.000 1.073 207 L CA 2.564 57.402 54.840 -0.004 0.000 0.745 207 L CB -0.843 41.214 42.059 -0.004 0.000 0.894 207 L HN 0.549 nan 8.230 nan 0.000 0.432 208 R N -0.867 119.632 120.500 -0.003 0.000 2.159 208 R HA -0.237 4.104 4.340 0.002 0.000 0.237 208 R C 2.359 178.658 176.300 -0.003 0.000 1.131 208 R CA 1.833 57.932 56.100 -0.002 0.000 0.982 208 R CB -0.295 30.004 30.300 -0.002 0.000 0.868 208 R HN 0.674 nan 8.270 nan 0.000 0.453 209 Q N 0.109 119.907 119.800 -0.003 0.000 2.083 209 Q HA -0.224 4.117 4.340 0.002 0.000 0.198 209 Q C 2.087 178.084 176.000 -0.004 0.000 0.969 209 Q CA 1.657 57.458 55.803 -0.004 0.000 0.838 209 Q CB 0.031 28.767 28.738 -0.004 0.000 0.900 209 Q HN 0.492 nan 8.270 nan 0.000 0.436 210 Q N -0.450 119.347 119.800 -0.005 0.000 2.123 210 Q HA -0.099 4.242 4.340 0.002 0.000 0.199 210 Q C 1.930 177.926 176.000 -0.005 0.000 0.966 210 Q CA 1.254 57.054 55.803 -0.006 0.000 0.845 210 Q CB 0.257 28.991 28.738 -0.006 0.000 0.907 210 Q HN 0.320 nan 8.270 nan 0.000 0.439 211 V N 1.300 121.211 119.914 -0.004 0.000 2.358 211 V HA -0.225 3.896 4.120 0.002 0.000 0.246 211 V C 1.872 177.964 176.094 -0.002 0.000 1.047 211 V CA 2.087 64.385 62.300 -0.003 0.000 1.035 211 V CB -0.481 31.340 31.823 -0.003 0.000 0.658 211 V HN 0.392 nan 8.190 nan 0.000 0.452 212 E N 0.166 120.366 120.200 -0.001 0.000 2.204 212 E HA -0.125 4.227 4.350 0.002 0.000 0.194 212 E C 2.249 178.849 176.600 0.001 0.000 0.989 212 E CA 1.081 57.481 56.400 0.001 0.000 0.824 212 E CB -0.213 29.487 29.700 0.000 0.000 0.756 212 E HN 0.620 nan 8.360 nan 0.000 0.477 213 A N 1.101 123.920 122.820 -0.002 0.000 1.898 213 A HA -0.107 4.214 4.320 0.002 0.000 0.214 213 A C 2.114 179.696 177.584 -0.003 0.000 1.183 213 A CA 0.660 52.695 52.037 -0.005 0.000 0.622 213 A CB -0.373 18.622 19.000 -0.008 0.000 0.824 213 A HN 0.220 nan 8.150 nan 0.000 0.444 214 L N -0.389 120.832 121.223 -0.003 0.000 2.083 214 L HA -0.150 4.191 4.340 0.002 0.000 0.209 214 L C 2.403 179.276 176.870 0.004 0.000 1.083 214 L CA 2.582 57.421 54.840 -0.002 0.000 0.752 214 L CB -0.690 41.366 42.059 -0.005 0.000 0.899 214 L HN 0.460 nan 8.230 nan 0.000 0.433 215 Q N -0.278 119.524 119.800 0.005 0.000 2.124 215 Q HA -0.096 4.246 4.340 0.002 0.000 0.202 215 Q C 2.110 178.121 176.000 0.019 0.000 0.977 215 Q CA 1.994 57.802 55.803 0.009 0.000 0.850 215 Q CB -0.860 27.883 28.738 0.007 0.000 0.901 215 Q HN 0.531 nan 8.270 nan 0.000 0.429 216 G N -0.326 108.485 108.800 0.018 0.000 2.408 216 G HA2 -0.264 3.697 3.960 0.002 0.000 0.217 216 G HA3 -0.264 3.697 3.960 0.002 0.000 0.217 216 G C 1.248 176.177 174.900 0.049 0.000 1.150 216 G CA 0.690 45.807 45.100 0.029 0.000 0.776 216 G HN 0.433 nan 8.290 nan 0.000 0.542 217 Q N -0.214 119.605 119.800 0.032 0.000 2.079 217 Q HA -0.036 4.306 4.340 0.002 0.000 0.200 217 Q C 2.823 178.869 176.000 0.077 0.000 0.974 217 Q CA 1.214 57.043 55.803 0.044 0.000 0.840 217 Q CB -0.195 28.550 28.738 0.011 0.000 0.898 217 Q HN 0.386 nan 8.270 nan 0.000 0.430 218 V N 1.064 121.004 119.914 0.043 0.000 2.358 218 V HA -0.241 3.880 4.120 0.002 0.000 0.246 218 V C 2.258 178.378 176.094 0.043 0.000 1.047 218 V CA 1.500 63.818 62.300 0.031 0.000 1.035 218 V CB -0.471 31.357 31.823 0.009 0.000 0.658 218 V HN 0.343 nan 8.190 nan 0.000 0.452 219 Q N -0.482 119.349 119.800 0.052 0.000 2.084 219 Q HA -0.209 4.132 4.340 0.002 0.000 0.202 219 Q C 2.246 178.284 176.000 0.063 0.000 0.978 219 Q CA 1.840 57.673 55.803 0.050 0.000 0.844 219 Q CB -0.739 28.027 28.738 0.047 0.000 0.898 219 Q HN 0.797 nan 8.270 nan 0.000 0.426 220 H N 0.557 119.636 119.070 0.015 0.000 2.357 220 H HA -0.019 4.538 4.556 0.002 0.000 0.301 220 H C 2.049 177.397 175.328 0.033 0.000 1.082 220 H CA 0.995 57.055 56.048 0.020 0.000 1.342 220 H CB -0.021 29.749 29.762 0.012 0.000 1.389 220 H HN 0.174 nan 8.280 nan 0.000 0.511 221 L N 0.573 121.820 121.223 0.040 0.000 2.083 221 L HA -0.201 4.140 4.340 0.002 0.000 0.209 221 L C 2.945 179.814 176.870 -0.000 0.000 1.083 221 L CA 1.235 56.074 54.840 -0.001 0.000 0.752 221 L CB -0.329 41.749 42.059 0.032 0.000 0.899 221 L HN 0.361 nan 8.230 nan 0.000 0.433 222 Q N -0.649 119.160 119.800 0.015 0.000 2.124 222 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 222 Q C 2.387 178.420 176.000 0.056 0.000 0.977 222 Q CA 1.588 57.430 55.803 0.066 0.000 0.850 222 Q CB -0.181 28.584 28.738 0.044 0.000 0.901 222 Q HN 0.575 nan 8.270 nan 0.000 0.429 223 A N 0.955 123.757 122.820 -0.031 0.000 1.872 223 A HA -0.048 4.273 4.320 0.002 0.000 0.214 223 A C 2.279 179.817 177.584 -0.076 0.000 1.187 223 A CA 1.436 53.440 52.037 -0.055 0.000 0.614 223 A CB -0.704 18.246 19.000 -0.083 0.000 0.826 223 A HN 0.381 nan 8.150 nan 0.000 0.442 224 A N -1.201 121.512 122.820 -0.178 0.000 1.902 224 A HA -0.029 4.292 4.320 0.002 0.000 0.217 224 A C 2.042 179.658 177.584 0.054 0.000 1.181 224 A CA 1.623 53.585 52.037 -0.126 0.000 0.623 224 A CB -0.715 18.123 19.000 -0.270 0.000 0.818 224 A HN 0.637 nan 8.150 nan 0.000 0.443 225 F N 0.822 120.740 119.950 -0.052 0.000 2.134 225 F HA -0.112 4.416 4.527 0.002 0.000 0.299 225 F C 2.693 178.562 175.800 0.116 0.000 1.097 225 F CA 1.581 59.602 58.000 0.036 0.000 1.264 225 F CB -0.550 38.447 39.000 -0.004 0.000 1.001 225 F HN 0.232 nan 8.300 nan 0.000 0.479 226 S N -0.415 115.274 115.700 -0.017 0.000 2.368 226 S HA -0.279 4.192 4.470 0.002 0.000 0.225 226 S C 2.181 176.705 174.600 -0.127 0.000 1.030 226 S CA 1.617 59.748 58.200 -0.116 0.000 0.999 226 S CB -0.585 62.603 63.200 -0.020 0.000 0.844 226 S HN 0.694 nan 8.310 nan 0.000 0.459 227 Q N -0.861 118.903 119.800 -0.060 0.000 2.079 227 Q HA -0.195 4.146 4.340 0.002 0.000 0.200 227 Q C 2.025 177.991 176.000 -0.055 0.000 0.974 227 Q CA 1.834 57.606 55.803 -0.051 0.000 0.840 227 Q CB -0.441 28.285 28.738 -0.019 0.000 0.898 227 Q HN 0.825 nan 8.270 nan 0.000 0.430 228 Y N 1.069 121.277 120.300 -0.154 0.000 2.224 228 Y HA -0.174 4.377 4.550 0.001 0.000 0.289 228 Y C 1.774 177.550 175.900 -0.208 0.000 1.146 228 Y CA 1.792 59.805 58.100 -0.144 0.000 1.182 228 Y CB -0.026 38.374 38.460 -0.100 0.000 0.983 228 Y HN -0.011 nan 8.280 nan 0.000 0.524 229 K N 0.509 120.620 120.400 -0.482 0.000 2.063 229 K HA -0.181 4.141 4.320 0.002 0.000 0.208 229 K C 2.066 178.440 176.600 -0.377 0.000 1.048 229 K CA 1.941 57.891 56.287 -0.560 0.000 0.928 229 K CB -0.159 32.051 32.500 -0.484 0.000 0.713 229 K HN 0.370 nan 8.250 nan 0.000 0.442 230 K N 0.575 120.824 120.400 -0.252 0.000 2.057 230 K HA -0.106 4.215 4.320 0.002 0.000 0.207 230 K C 2.122 178.646 176.600 -0.126 0.000 1.049 230 K CA 1.206 57.401 56.287 -0.154 0.000 0.931 230 K CB -0.153 32.275 32.500 -0.120 0.000 0.714 230 K HN -0.048 nan 8.250 nan 0.000 0.440 231 V N 1.659 121.471 119.914 -0.171 0.000 2.295 231 V HA -0.243 3.878 4.120 0.002 0.000 0.246 231 V C 2.405 178.422 176.094 -0.128 0.000 1.049 231 V CA 2.105 64.343 62.300 -0.104 0.000 1.024 231 V CB -0.450 31.311 31.823 -0.103 0.000 0.648 231 V HN 0.360 nan 8.190 nan 0.000 0.447 232 E N 0.800 120.791 120.200 -0.348 0.000 2.077 232 E HA -0.195 4.156 4.350 0.002 0.000 0.193 232 E C 1.950 178.451 176.600 -0.166 0.000 0.989 232 E CA 1.621 57.827 56.400 -0.323 0.000 0.800 232 E CB -0.516 28.840 29.700 -0.573 0.000 0.746 232 E HN 0.577 nan 8.360 nan 0.000 0.452 233 L N -0.347 120.795 121.223 -0.135 0.000 2.275 233 L HA 0.018 4.359 4.340 0.002 0.000 0.215 233 L C 0.803 177.685 176.870 0.021 0.000 1.119 233 L CA -0.070 54.739 54.840 -0.051 0.000 0.790 233 L CB -0.295 41.740 42.059 -0.040 0.000 0.919 233 L HN 0.106 nan 8.230 nan 0.000 0.443 234 F N 3.331 123.223 119.950 -0.097 0.000 2.424 234 F HA 0.292 4.819 4.527 0.001 0.000 0.356 234 F C -1.642 174.125 175.800 -0.056 0.000 1.110 234 F CA -2.454 55.506 58.000 -0.066 0.000 1.161 234 F CB 0.782 39.742 39.000 -0.066 0.000 1.115 234 F HN -0.171 nan 8.300 nan 0.000 0.507 235 P HA 0.185 nan 4.420 nan 0.000 0.290 235 P C -0.585 176.562 177.300 -0.255 0.000 1.447 235 P CA 0.151 62.866 63.100 -0.642 0.000 1.127 235 P CB 0.471 31.567 31.700 -1.008 0.000 1.555 236 N N 0.279 118.868 118.700 -0.184 0.000 2.230 236 N HA 0.161 4.902 4.740 0.002 0.000 0.202 236 N C 0.832 176.322 175.510 -0.034 0.000 1.119 236 N CA 0.291 53.279 53.050 -0.103 0.000 0.851 236 N CB 1.264 39.688 38.487 -0.106 0.000 0.990 236 N HN 0.185 nan 8.380 nan 0.000 0.497 237 G N -0.211 108.580 108.800 -0.014 0.000 2.569 237 G HA2 0.589 4.550 3.960 0.002 0.000 0.300 237 G HA3 0.589 4.550 3.960 0.002 0.000 0.300 237 G C -1.000 173.938 174.900 0.063 0.000 1.269 237 G CA -0.205 44.918 45.100 0.038 0.000 0.959 237 G HN -0.152 nan 8.290 nan 0.000 0.478 238 Q N -0.145 119.723 119.800 0.113 0.000 2.268 238 Q HA 0.453 4.795 4.340 0.002 0.000 0.266 238 Q C -1.166 174.896 176.000 0.104 0.000 1.006 238 Q CA -0.580 55.297 55.803 0.123 0.000 0.824 238 Q CB 2.141 30.991 28.738 0.187 0.000 1.306 238 Q HN 0.535 nan 8.270 nan 0.000 0.424 239 S N 1.371 117.101 115.700 0.050 0.000 2.451 239 S HA 0.700 5.172 4.470 0.002 0.000 0.301 239 S C -1.125 173.482 174.600 0.011 0.000 1.116 239 S CA -0.510 57.694 58.200 0.007 0.000 1.093 239 S CB 1.010 64.206 63.200 -0.008 0.000 1.017 239 S HN 0.389 nan 8.310 nan 0.000 0.482 240 V N 6.295 126.193 119.914 -0.027 0.000 2.532 240 V HA 0.686 4.808 4.120 0.002 0.000 0.294 240 V C 0.533 176.597 176.094 -0.050 0.000 1.036 240 V CA 0.785 63.076 62.300 -0.015 0.000 0.876 240 V CB 0.446 32.288 31.823 0.032 0.000 1.012 240 V HN 1.446 nan 8.190 nan 0.000 0.432 241 G N 6.132 114.914 108.800 -0.031 0.000 2.556 241 G HA2 -0.272 3.689 3.960 0.002 0.000 0.283 241 G HA3 -0.272 3.689 3.960 0.002 0.000 0.283 241 G C 0.369 175.246 174.900 -0.039 0.000 1.177 241 G CA 0.736 45.815 45.100 -0.035 0.000 0.978 241 G HN 0.922 nan 8.290 nan 0.000 0.554 242 E N 0.808 120.979 120.200 -0.049 0.000 2.463 242 E HA 0.182 4.533 4.350 0.002 0.000 0.193 242 E C 0.924 177.483 176.600 -0.069 0.000 1.041 242 E CA 0.166 56.542 56.400 -0.040 0.000 0.879 242 E CB 0.450 30.132 29.700 -0.031 0.000 0.997 242 E HN 0.445 nan 8.360 nan 0.000 0.478 243 K N 1.550 121.874 120.400 -0.126 0.000 2.123 243 K HA 0.443 4.764 4.320 0.002 0.000 0.259 243 K C -0.922 175.528 176.600 -0.249 0.000 0.960 243 K CA -0.418 55.734 56.287 -0.224 0.000 0.872 243 K CB 1.007 33.288 32.500 -0.367 0.000 1.079 243 K HN -0.091 nan 8.250 nan 0.000 0.440 244 I N 4.096 124.525 120.570 -0.234 0.000 2.478 244 I HA 0.288 4.460 4.170 0.002 0.000 0.287 244 I C -1.108 174.940 176.117 -0.116 0.000 1.042 244 I CA -0.857 60.370 61.300 -0.121 0.000 1.067 244 I CB 1.239 39.262 38.000 0.039 0.000 1.233 244 I HN 0.484 nan 8.210 nan 0.000 0.431 245 F N 5.169 125.163 119.950 0.074 0.000 2.399 245 F HA 0.563 5.091 4.527 0.002 0.000 0.334 245 F C 0.261 176.109 175.800 0.080 0.000 1.097 245 F CA -0.633 57.400 58.000 0.055 0.000 1.076 245 F CB 1.427 40.433 39.000 0.010 0.000 1.162 245 F HN 0.275 nan 8.300 nan 0.000 0.495 246 K N 1.315 121.901 120.400 0.310 0.000 2.553 246 K HA 0.348 4.669 4.320 0.002 0.000 0.250 246 K C -1.003 175.659 176.600 0.104 0.000 0.953 246 K CA -0.473 55.927 56.287 0.188 0.000 0.800 246 K CB 1.916 34.540 32.500 0.206 0.000 1.243 246 K HN 0.688 nan 8.250 nan 0.000 0.435 247 T N 1.758 116.317 114.554 0.009 0.000 2.909 247 T HA 0.446 4.797 4.350 0.002 0.000 0.286 247 T C 0.920 175.530 174.700 -0.151 0.000 1.002 247 T CA 0.024 62.077 62.100 -0.078 0.000 1.074 247 T CB 1.284 70.093 68.868 -0.097 0.000 0.984 247 T HN 0.649 nan 8.240 nan 0.000 0.495 248 A N 2.420 125.053 122.820 -0.310 0.000 2.169 248 A HA 0.448 4.769 4.320 0.002 0.000 0.212 248 A C 1.845 179.097 177.584 -0.555 0.000 1.153 248 A CA 0.889 52.606 52.037 -0.532 0.000 0.756 248 A CB -0.866 17.503 19.000 -1.051 0.000 0.813 248 A HN 1.845 nan 8.150 nan 0.000 0.471 249 G N -1.845 106.729 108.800 -0.376 0.000 2.159 249 G HA2 -0.242 3.719 3.960 0.002 0.000 0.256 249 G HA3 -0.242 3.719 3.960 0.002 0.000 0.256 249 G C 0.046 174.915 174.900 -0.053 0.000 0.977 249 G CA 0.604 45.601 45.100 -0.172 0.000 0.652 249 G HN 1.386 nan 8.290 nan 0.000 0.531 250 F N -1.202 118.752 119.950 0.007 0.000 2.664 250 F HA 0.848 5.376 4.527 0.002 0.000 0.317 250 F C -0.056 175.756 175.800 0.020 0.000 1.108 250 F CA -1.768 56.238 58.000 0.011 0.000 0.957 250 F CB 0.979 39.987 39.000 0.013 0.000 1.365 250 F HN 0.592 nan 8.300 nan 0.000 0.475 251 V N -0.349 119.783 119.914 0.364 0.000 2.713 251 V HA 0.873 4.995 4.120 0.002 0.000 0.307 251 V C -0.785 175.489 176.094 0.299 0.000 1.052 251 V CA -0.749 61.699 62.300 0.247 0.000 0.967 251 V CB 1.569 33.470 31.823 0.129 0.000 1.019 251 V HN 0.874 nan 8.190 nan 0.000 0.459 252 K N 2.356 122.920 120.400 0.273 0.000 2.575 252 K HA 0.569 4.891 4.320 0.002 0.000 0.279 252 K C -3.115 173.670 176.600 0.308 0.000 0.969 252 K CA -1.715 54.720 56.287 0.246 0.000 0.868 252 K CB 2.392 35.038 32.500 0.244 0.000 1.457 252 K HN 0.433 nan 8.250 nan 0.000 0.426 253 P HA 0.143 nan 4.420 nan 0.000 0.272 253 P C 0.627 178.003 177.300 0.127 0.000 1.240 253 P CA -0.369 62.892 63.100 0.268 0.000 0.791 253 P CB 0.339 32.131 31.700 0.152 0.000 0.978 254 F N 1.578 121.344 119.950 -0.307 0.000 2.043 254 F HA -0.298 4.230 4.527 0.002 0.000 0.297 254 F C 2.067 177.697 175.800 -0.282 0.000 1.118 254 F CA 2.498 60.089 58.000 -0.682 0.000 1.202 254 F CB -1.290 37.198 39.000 -0.853 0.000 0.965 254 F HN 0.218 nan 8.300 nan 0.000 0.482 255 T N -0.015 114.451 114.554 -0.147 0.000 2.699 255 T HA -0.246 4.106 4.350 0.002 0.000 0.268 255 T C 1.627 176.205 174.700 -0.203 0.000 1.036 255 T CA 1.933 63.923 62.100 -0.183 0.000 1.147 255 T CB -0.365 68.497 68.868 -0.010 0.000 0.862 255 T HN 0.262 nan 8.240 nan 0.000 0.446 256 E N 1.082 121.218 120.200 -0.107 0.000 2.072 256 E HA 0.070 4.422 4.350 0.002 0.000 0.191 256 E C 2.427 178.983 176.600 -0.073 0.000 0.985 256 E CA 1.079 57.447 56.400 -0.054 0.000 0.801 256 E CB -0.561 29.147 29.700 0.014 0.000 0.750 256 E HN 0.487 nan 8.360 nan 0.000 0.452 257 A N 0.735 123.492 122.820 -0.106 0.000 1.902 257 A HA -0.307 4.014 4.320 0.002 0.000 0.217 257 A C 2.193 179.647 177.584 -0.217 0.000 1.181 257 A CA 1.908 53.888 52.037 -0.095 0.000 0.623 257 A CB -0.639 18.331 19.000 -0.050 0.000 0.818 257 A HN 0.302 nan 8.150 nan 0.000 0.443 258 Q N -1.030 118.501 119.800 -0.448 0.000 2.084 258 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 258 Q C 1.988 177.851 176.000 -0.229 0.000 0.978 258 Q CA 1.744 57.276 55.803 -0.451 0.000 0.844 258 Q CB -0.229 28.070 28.738 -0.732 0.000 0.898 258 Q HN 0.526 nan 8.270 nan 0.000 0.426 259 L N 0.489 121.608 121.223 -0.174 0.000 2.056 259 L HA -0.129 4.212 4.340 0.002 0.000 0.207 259 L C 2.059 178.903 176.870 -0.043 0.000 1.078 259 L CA 1.442 56.230 54.840 -0.088 0.000 0.749 259 L CB -0.434 41.588 42.059 -0.061 0.000 0.901 259 L HN 0.306 nan 8.230 nan 0.000 0.433 260 L N -1.625 119.583 121.223 -0.026 0.000 2.042 260 L HA -0.318 4.023 4.340 0.002 0.000 0.210 260 L C 2.583 179.468 176.870 0.024 0.000 1.076 260 L CA 1.614 56.472 54.840 0.029 0.000 0.749 260 L CB -0.658 41.448 42.059 0.078 0.000 0.893 260 L HN 0.397 nan 8.230 nan 0.000 0.432 261 c N -1.082 117.500 118.600 -0.030 0.000 2.446 261 c HA -0.143 4.428 4.570 0.002 0.000 0.277 261 c C 2.914 176.976 174.090 -0.047 0.000 1.275 261 c CA 1.277 57.570 56.329 -0.061 0.000 1.727 261 c CB -0.877 41.546 42.510 -0.144 0.000 2.010 261 c HN 0.525 nan 8.230 nan 0.000 0.486 262 T N 0.779 115.301 114.554 -0.053 0.000 2.708 262 T HA -0.215 4.136 4.350 0.002 0.000 0.266 262 T C 1.780 176.487 174.700 0.011 0.000 1.037 262 T CA 1.477 63.559 62.100 -0.031 0.000 1.146 262 T CB -0.348 68.496 68.868 -0.040 0.000 0.865 262 T HN 0.651 nan 8.240 nan 0.000 0.435 263 Q N 0.486 120.298 119.800 0.020 0.000 2.291 263 Q HA 0.099 4.440 4.340 0.002 0.000 0.205 263 Q C 2.329 178.372 176.000 0.072 0.000 0.970 263 Q CA 1.044 56.870 55.803 0.038 0.000 0.876 263 Q CB -0.159 28.599 28.738 0.033 0.000 0.935 263 Q HN 0.508 nan 8.270 nan 0.000 0.455 264 A N 0.023 122.910 122.820 0.112 0.000 2.238 264 A HA 0.310 4.631 4.320 0.002 0.000 0.208 264 A C 1.440 179.187 177.584 0.271 0.000 1.177 264 A CA 0.727 52.880 52.037 0.194 0.000 0.804 264 A CB -0.158 19.021 19.000 0.298 0.000 0.823 264 A HN 0.434 nan 8.150 nan 0.000 0.482 265 G N -2.637 106.271 108.800 0.179 0.000 2.141 265 G HA2 0.042 4.004 3.960 0.002 0.000 0.231 265 G HA3 0.042 4.004 3.960 0.002 0.000 0.231 265 G C 0.671 175.675 174.900 0.172 0.000 0.984 265 G CA 0.384 45.587 45.100 0.172 0.000 0.660 265 G HN 1.455 nan 8.290 nan 0.000 0.525 266 G N -0.955 107.864 108.800 0.033 0.000 3.247 266 G HA2 0.900 4.861 3.960 0.002 0.000 0.199 266 G HA3 0.900 4.861 3.960 0.002 0.000 0.199 266 G C -0.444 174.308 174.900 -0.246 0.000 1.172 266 G CA 0.543 45.473 45.100 -0.284 0.000 0.844 266 G HN 1.333 nan 8.290 nan 0.000 0.619 267 Q N -1.425 118.173 119.800 -0.336 0.000 2.630 267 Q HA 0.559 4.900 4.340 0.002 0.000 0.295 267 Q C -1.283 174.605 176.000 -0.187 0.000 0.944 267 Q CA -0.940 54.746 55.803 -0.194 0.000 0.766 267 Q CB 1.299 29.969 28.738 -0.112 0.000 1.471 267 Q HN 0.416 nan 8.270 nan 0.000 0.416 268 L N 1.542 122.697 121.223 -0.113 0.000 2.499 268 L HA 0.294 4.635 4.340 0.002 0.000 0.281 268 L C 0.505 177.375 176.870 0.001 0.000 1.234 268 L CA 0.115 54.917 54.840 -0.064 0.000 0.839 268 L CB 0.369 42.403 42.059 -0.043 0.000 1.104 268 L HN 0.881 nan 8.230 nan 0.000 0.500 269 A N 2.481 125.325 122.820 0.040 0.000 2.580 269 A HA 0.150 4.471 4.320 0.002 0.000 0.244 269 A C 0.295 177.950 177.584 0.118 0.000 1.045 269 A CA 0.278 52.406 52.037 0.151 0.000 0.761 269 A CB -0.164 18.803 19.000 -0.055 0.000 0.962 269 A HN 0.642 nan 8.150 nan 0.000 0.512 270 S N 5.176 121.019 115.700 0.237 0.000 2.112 270 S HA 0.343 4.814 4.470 0.002 0.000 0.151 270 S C -2.766 171.990 174.600 0.260 0.000 1.723 270 S CA -0.801 57.516 58.200 0.195 0.000 1.263 270 S CB 0.820 64.111 63.200 0.152 0.000 1.194 270 S HN 0.720 nan 8.310 nan 0.000 0.419 271 P HA 0.166 nan 4.420 nan 0.000 0.267 271 P C -0.206 177.277 177.300 0.305 0.000 1.209 271 P CA -0.083 63.208 63.100 0.317 0.000 0.763 271 P CB 0.707 32.594 31.700 0.312 0.000 0.816 272 R N 1.266 121.827 120.500 0.102 0.000 2.472 272 R HA 0.209 4.550 4.340 0.002 0.000 0.279 272 R C 0.492 176.670 176.300 -0.202 0.000 0.953 272 R CA 0.019 56.167 56.100 0.079 0.000 1.088 272 R CB 0.429 30.746 30.300 0.028 0.000 1.197 272 R HN 0.657 nan 8.270 nan 0.000 0.536 273 S N -2.558 112.763 115.700 -0.631 0.000 2.611 273 S HA 0.457 4.928 4.470 0.002 0.000 0.268 273 S C 0.477 174.492 174.600 -0.973 0.000 1.156 273 S CA -0.452 57.272 58.200 -0.794 0.000 0.817 273 S CB 1.373 64.407 63.200 -0.275 0.000 1.122 273 S HN -0.043 nan 8.310 nan 0.000 0.466 274 A N 1.044 123.528 122.820 -0.559 0.000 1.933 274 A HA 0.261 4.582 4.320 0.002 0.000 0.218 274 A C 2.293 179.811 177.584 -0.110 0.000 1.175 274 A CA 2.159 54.081 52.037 -0.192 0.000 0.628 274 A CB -1.606 17.398 19.000 0.007 0.000 0.814 274 A HN 1.608 nan 8.150 nan 0.000 0.444 275 A N -0.107 122.651 122.820 -0.103 0.000 1.877 275 A HA -0.176 4.146 4.320 0.002 0.000 0.216 275 A C 1.940 179.529 177.584 0.008 0.000 1.186 275 A CA 1.597 53.614 52.037 -0.033 0.000 0.620 275 A CB -0.533 18.450 19.000 -0.029 0.000 0.822 275 A HN 0.628 nan 8.150 nan 0.000 0.443 276 E N -0.639 119.557 120.200 -0.005 0.000 2.106 276 E HA -0.202 4.149 4.350 0.002 0.000 0.192 276 E C 1.923 178.627 176.600 0.173 0.000 0.984 276 E CA 1.187 57.683 56.400 0.160 0.000 0.806 276 E CB -0.243 29.550 29.700 0.156 0.000 0.750 276 E HN 0.680 nan 8.360 nan 0.000 0.458 277 N N 0.731 119.457 118.700 0.043 0.000 2.120 277 N HA -0.135 4.606 4.740 0.002 0.000 0.188 277 N C 1.684 177.225 175.510 0.052 0.000 1.024 277 N CA 1.373 54.478 53.050 0.092 0.000 0.852 277 N CB -0.045 38.560 38.487 0.198 0.000 1.003 277 N HN 0.135 nan 8.380 nan 0.000 0.424 278 A N 0.165 123.013 122.820 0.047 0.000 1.933 278 A HA 0.051 4.372 4.320 0.002 0.000 0.218 278 A C 2.277 179.883 177.584 0.035 0.000 1.175 278 A CA 1.724 53.785 52.037 0.039 0.000 0.628 278 A CB -1.076 17.945 19.000 0.035 0.000 0.814 278 A HN 0.411 nan 8.150 nan 0.000 0.444 279 A N -0.411 122.451 122.820 0.070 0.000 1.877 279 A HA -0.018 4.303 4.320 0.002 0.000 0.216 279 A C 2.126 179.721 177.584 0.018 0.000 1.186 279 A CA 1.707 53.809 52.037 0.109 0.000 0.620 279 A CB -0.631 18.520 19.000 0.252 0.000 0.822 279 A HN 0.709 nan 8.150 nan 0.000 0.443 280 L N -0.093 121.024 121.223 -0.178 0.000 2.046 280 L HA -0.188 4.153 4.340 0.002 0.000 0.208 280 L C 2.477 179.218 176.870 -0.217 0.000 1.077 280 L CA 2.619 57.166 54.840 -0.489 0.000 0.747 280 L CB -0.778 40.786 42.059 -0.825 0.000 0.896 280 L HN 0.606 nan 8.230 nan 0.000 0.432 281 Q N -1.066 118.671 119.800 -0.104 0.000 2.181 281 Q HA -0.317 4.024 4.340 0.002 0.000 0.205 281 Q C 2.251 178.235 176.000 -0.026 0.000 0.980 281 Q CA 1.940 57.721 55.803 -0.037 0.000 0.862 281 Q CB -0.083 28.663 28.738 0.013 0.000 0.905 281 Q HN 0.606 nan 8.270 nan 0.000 0.429 282 Q N 0.332 120.121 119.800 -0.019 0.000 2.096 282 Q HA -0.130 4.211 4.340 0.002 0.000 0.204 282 Q C 1.921 177.912 176.000 -0.014 0.000 0.982 282 Q CA 1.553 57.355 55.803 -0.002 0.000 0.850 282 Q CB -0.187 28.561 28.738 0.017 0.000 0.901 282 Q HN 0.490 nan 8.270 nan 0.000 0.422 283 L N -1.132 120.069 121.223 -0.037 0.000 2.056 283 L HA -0.135 4.207 4.340 0.002 0.000 0.207 283 L C 2.220 179.060 176.870 -0.051 0.000 1.078 283 L CA 0.739 55.551 54.840 -0.045 0.000 0.749 283 L CB -0.475 41.546 42.059 -0.062 0.000 0.901 283 L HN 0.108 nan 8.230 nan 0.000 0.433 284 V N -0.635 119.243 119.914 -0.059 0.000 2.343 284 V HA -0.240 3.881 4.120 0.002 0.000 0.247 284 V C 2.438 178.522 176.094 -0.017 0.000 1.051 284 V CA 1.455 63.729 62.300 -0.043 0.000 1.036 284 V CB -0.267 31.533 31.823 -0.039 0.000 0.654 284 V HN 0.188 nan 8.190 nan 0.000 0.451 285 V N 0.302 120.212 119.914 -0.008 0.000 2.295 285 V HA -0.248 3.873 4.120 0.002 0.000 0.246 285 V C 2.729 178.821 176.094 -0.003 0.000 1.049 285 V CA 2.005 64.306 62.300 0.002 0.000 1.024 285 V CB -1.129 30.699 31.823 0.008 0.000 0.648 285 V HN 0.558 nan 8.190 nan 0.000 0.447 286 A N -0.461 122.353 122.820 -0.009 0.000 1.908 286 A HA -0.201 4.120 4.320 0.002 0.000 0.218 286 A C 2.169 179.741 177.584 -0.020 0.000 1.181 286 A CA 1.682 53.712 52.037 -0.013 0.000 0.627 286 A CB -0.314 18.674 19.000 -0.019 0.000 0.818 286 A HN 0.425 nan 8.150 nan 0.000 0.445 287 K N -1.159 119.226 120.400 -0.025 0.000 2.393 287 K HA 0.017 4.339 4.320 0.002 0.000 0.193 287 K C 0.413 177.004 176.600 -0.014 0.000 1.026 287 K CA 0.492 56.764 56.287 -0.025 0.000 1.064 287 K CB -0.345 32.133 32.500 -0.037 0.000 0.833 287 K HN 0.536 nan 8.250 nan 0.000 0.521 288 N N 2.213 120.908 118.700 -0.009 0.000 2.727 288 N HA -0.180 4.561 4.740 0.002 0.000 0.249 288 N C -1.414 174.097 175.510 0.000 0.000 1.048 288 N CA 0.676 53.726 53.050 -0.001 0.000 0.714 288 N CB -0.555 37.931 38.487 -0.001 0.000 0.959 288 N HN 0.150 nan 8.380 nan 0.000 0.544 289 E N -0.651 119.547 120.200 -0.004 0.000 2.274 289 E HA 0.482 4.833 4.350 0.002 0.000 0.269 289 E C -0.402 176.188 176.600 -0.017 0.000 0.891 289 E CA -0.415 55.981 56.400 -0.007 0.000 0.784 289 E CB 1.404 31.095 29.700 -0.015 0.000 1.225 289 E HN 0.380 nan 8.360 nan 0.000 0.412 290 A N 2.127 124.948 122.820 0.002 0.000 2.520 290 A HA 0.512 4.833 4.320 0.002 0.000 0.235 290 A C 0.032 177.538 177.584 -0.131 0.000 1.065 290 A CA 0.442 52.468 52.037 -0.019 0.000 0.764 290 A CB 0.332 19.368 19.000 0.060 0.000 1.002 290 A HN 0.586 nan 8.150 nan 0.000 0.502 291 A N 1.191 123.909 122.820 -0.171 0.000 2.384 291 A HA 0.756 5.077 4.320 0.002 0.000 0.312 291 A C -0.700 176.764 177.584 -0.200 0.000 1.113 291 A CA -0.571 51.357 52.037 -0.182 0.000 0.779 291 A CB 0.557 19.480 19.000 -0.129 0.000 1.307 291 A HN 0.649 nan 8.150 nan 0.000 0.436 292 F N 0.732 120.641 119.950 -0.067 0.000 2.389 292 F HA 0.473 5.001 4.527 0.002 0.000 0.337 292 F C 0.619 176.362 175.800 -0.095 0.000 1.112 292 F CA -0.041 57.937 58.000 -0.035 0.000 1.192 292 F CB 0.757 39.822 39.000 0.108 0.000 1.185 292 F HN 0.359 nan 8.300 nan 0.000 0.552 293 L N 1.246 122.539 121.223 0.116 0.000 2.397 293 L HA 0.339 4.680 4.340 0.002 0.000 0.266 293 L C 1.220 178.159 176.870 0.115 0.000 1.040 293 L CA -0.442 54.359 54.840 -0.066 0.000 0.800 293 L CB 1.417 43.235 42.059 -0.403 0.000 1.324 293 L HN 0.679 nan 8.230 nan 0.000 0.469 294 S N -0.881 114.873 115.700 0.089 0.000 2.501 294 S HA 0.097 4.568 4.470 0.002 0.000 0.220 294 S C 0.568 175.301 174.600 0.222 0.000 0.997 294 S CA -0.130 58.188 58.200 0.197 0.000 0.919 294 S CB -0.078 63.208 63.200 0.143 0.000 0.778 294 S HN 0.408 nan 8.310 nan 0.000 0.523 295 M N 2.949 122.607 119.600 0.096 0.000 2.242 295 M HA 0.478 4.960 4.480 0.002 0.000 0.344 295 M C 0.340 176.712 176.300 0.120 0.000 1.140 295 M CA 0.319 55.666 55.300 0.079 0.000 1.160 295 M CB 1.140 33.728 32.600 -0.019 0.000 1.491 295 M HN 0.388 nan 8.290 nan 0.000 0.459 296 T N -2.457 112.154 114.554 0.095 0.000 2.843 296 T HA 0.584 4.936 4.350 0.002 0.000 0.302 296 T C -0.926 173.571 174.700 -0.339 0.000 1.232 296 T CA -0.942 61.121 62.100 -0.061 0.000 1.009 296 T CB 1.568 70.280 68.868 -0.260 0.000 1.254 296 T HN 0.757 nan 8.240 nan 0.000 0.504 297 D N 0.253 120.200 120.400 -0.755 0.000 2.772 297 D HA 0.235 4.876 4.640 0.002 0.000 0.272 297 D C 0.903 176.951 176.300 -0.419 0.000 1.314 297 D CA -0.488 53.042 54.000 -0.784 0.000 0.835 297 D CB 0.078 40.038 40.800 -1.401 0.000 1.080 297 D HN 0.354 nan 8.370 nan 0.000 0.482 298 S N 0.464 115.991 115.700 -0.288 0.000 2.402 298 S HA -0.146 4.326 4.470 0.002 0.000 0.229 298 S C 1.673 176.193 174.600 -0.134 0.000 1.021 298 S CA 0.910 58.999 58.200 -0.185 0.000 0.974 298 S CB 0.172 63.286 63.200 -0.143 0.000 0.800 298 S HN 0.435 nan 8.310 nan 0.000 0.484 299 K N 0.735 121.060 120.400 -0.125 0.000 2.021 299 K HA 0.005 4.326 4.320 0.002 0.000 0.205 299 K C -0.294 176.252 176.600 -0.090 0.000 1.047 299 K CA 1.028 57.265 56.287 -0.084 0.000 0.943 299 K CB 0.171 32.635 32.500 -0.061 0.000 0.725 299 K HN 0.156 nan 8.250 nan 0.000 0.439 300 T N 1.624 116.107 114.554 -0.118 0.000 2.930 300 T HA 0.105 4.456 4.350 0.002 0.000 0.313 300 T C -1.474 173.134 174.700 -0.155 0.000 1.019 300 T CA -0.638 61.398 62.100 -0.106 0.000 1.004 300 T CB 1.538 70.361 68.868 -0.075 0.000 0.987 300 T HN 0.133 nan 8.240 nan 0.000 0.456 301 E N 1.931 122.046 120.200 -0.141 0.000 2.529 301 E HA 0.328 4.679 4.350 0.002 0.000 0.259 301 E C 1.373 177.890 176.600 -0.138 0.000 0.966 301 E CA 1.642 57.945 56.400 -0.161 0.000 0.937 301 E CB -0.241 29.396 29.700 -0.106 0.000 0.923 301 E HN 0.914 nan 8.360 nan 0.000 0.468 302 G N 4.088 112.787 108.800 -0.168 0.000 2.175 302 G HA2 -0.309 3.652 3.960 0.002 0.000 0.244 302 G HA3 -0.309 3.652 3.960 0.002 0.000 0.244 302 G C 0.188 175.074 174.900 -0.024 0.000 0.982 302 G CA 0.366 45.427 45.100 -0.065 0.000 0.641 302 G HN 0.589 nan 8.290 nan 0.000 0.527 303 K N 0.366 120.693 120.400 -0.122 0.000 2.572 303 K HA 0.621 4.942 4.320 0.002 0.000 0.244 303 K C -0.781 175.748 176.600 -0.118 0.000 0.965 303 K CA -0.913 55.355 56.287 -0.032 0.000 0.943 303 K CB 0.320 32.799 32.500 -0.035 0.000 1.154 303 K HN -0.039 nan 8.250 nan 0.000 0.447 304 F N 2.030 122.007 119.950 0.044 0.000 2.396 304 F HA 0.270 4.798 4.527 0.002 0.000 0.343 304 F C 1.062 176.831 175.800 -0.051 0.000 1.104 304 F CA 0.212 58.235 58.000 0.038 0.000 1.161 304 F CB 1.630 40.737 39.000 0.179 0.000 1.146 304 F HN 0.452 nan 8.300 nan 0.000 0.522 305 T N -0.405 114.164 114.554 0.024 0.000 2.883 305 T HA 0.568 4.920 4.350 0.002 0.000 0.296 305 T C -0.900 173.737 174.700 -0.104 0.000 1.117 305 T CA -0.901 61.151 62.100 -0.081 0.000 1.006 305 T CB 1.008 69.872 68.868 -0.006 0.000 1.191 305 T HN 0.238 nan 8.240 nan 0.000 0.508 306 Y N 1.011 121.374 120.300 0.105 0.000 2.281 306 Y HA 0.335 4.886 4.550 0.002 0.000 0.337 306 Y C -1.304 174.637 175.900 0.068 0.000 1.304 306 Y CA -1.784 56.367 58.100 0.085 0.000 1.465 306 Y CB -0.112 38.392 38.460 0.073 0.000 1.350 306 Y HN 0.452 nan 8.280 nan 0.000 0.575 307 P HA -0.175 nan 4.420 nan 0.000 0.220 307 P C 1.263 178.630 177.300 0.112 0.000 1.144 307 P CA 2.330 65.515 63.100 0.142 0.000 0.800 307 P CB -0.044 31.720 31.700 0.107 0.000 0.772 308 T N -5.766 108.869 114.554 0.134 0.000 2.985 308 T HA 0.186 4.537 4.350 0.002 0.000 0.266 308 T C 1.674 176.430 174.700 0.095 0.000 1.076 308 T CA 1.173 63.331 62.100 0.096 0.000 1.135 308 T CB -0.600 68.319 68.868 0.086 0.000 0.890 308 T HN 0.224 nan 8.240 nan 0.000 0.480 309 G N 0.955 109.828 108.800 0.122 0.000 2.255 309 G HA2 -0.190 3.771 3.960 0.002 0.000 0.196 309 G HA3 -0.190 3.771 3.960 0.002 0.000 0.196 309 G C -0.118 174.848 174.900 0.110 0.000 0.998 309 G CA 0.060 45.213 45.100 0.088 0.000 0.656 309 G HN 0.859 nan 8.290 nan 0.000 0.490 310 E N 1.585 121.892 120.200 0.179 0.000 2.413 310 E HA 0.470 4.821 4.350 0.002 0.000 0.263 310 E C 0.419 177.150 176.600 0.218 0.000 1.015 310 E CA 0.183 56.717 56.400 0.223 0.000 0.916 310 E CB 0.349 30.226 29.700 0.295 0.000 0.947 310 E HN 0.202 nan 8.360 nan 0.000 0.440 311 S N 3.147 118.942 115.700 0.157 0.000 2.593 311 S HA 0.172 4.644 4.470 0.002 0.000 0.269 311 S C 0.225 174.888 174.600 0.104 0.000 1.334 311 S CA -0.694 57.560 58.200 0.090 0.000 1.015 311 S CB 0.450 63.707 63.200 0.094 0.000 0.912 311 S HN 0.423 nan 8.310 nan 0.000 0.541 312 L N 2.218 123.423 121.223 -0.031 0.000 2.525 312 L HA 0.044 4.385 4.340 0.002 0.000 0.278 312 L C 1.310 178.320 176.870 0.233 0.000 1.218 312 L CA -0.256 54.578 54.840 -0.010 0.000 0.878 312 L CB 0.101 42.175 42.059 0.025 0.000 1.127 312 L HN 0.652 nan 8.230 nan 0.000 0.492 313 V N 0.682 120.839 119.914 0.406 0.000 3.578 313 V HA 0.235 4.356 4.120 0.002 0.000 0.290 313 V C -0.208 176.072 176.094 0.311 0.000 1.376 313 V CA -0.070 62.414 62.300 0.307 0.000 1.083 313 V CB -0.478 31.514 31.823 0.281 0.000 0.911 313 V HN 0.718 nan 8.190 nan 0.000 0.433 314 Y N 0.568 120.970 120.300 0.170 0.000 2.565 314 Y HA 0.659 5.211 4.550 0.002 0.000 0.330 314 Y C -0.922 174.951 175.900 -0.046 0.000 1.150 314 Y CA -0.026 58.110 58.100 0.059 0.000 1.055 314 Y CB 1.655 40.167 38.460 0.088 0.000 1.337 314 Y HN 0.243 nan 8.280 nan 0.000 0.457 315 S N 3.122 118.061 115.700 -1.269 0.000 2.570 315 S HA 0.524 4.995 4.470 0.002 0.000 0.270 315 S C -1.635 171.740 174.600 -2.042 0.000 1.149 315 S CA -0.867 56.339 58.200 -1.656 0.000 0.837 315 S CB 1.910 64.589 63.200 -0.869 0.000 1.124 315 S HN 0.728 nan 8.310 nan 0.000 0.465 316 N N 0.203 117.389 118.700 -2.524 0.000 2.628 316 N HA 0.309 5.051 4.740 0.002 0.000 0.299 316 N C -1.704 173.158 175.510 -1.081 0.000 1.834 316 N CA -0.495 51.631 53.050 -1.541 0.000 0.871 316 N CB 0.137 37.864 38.487 -1.266 0.000 1.377 316 N HN 0.724 nan 8.380 nan 0.000 0.493 317 W N 1.629 122.548 121.300 -0.635 0.000 2.193 317 W HA 0.374 5.035 4.660 0.002 0.000 0.338 317 W C 1.156 177.586 176.519 -0.148 0.000 1.310 317 W CA -0.680 56.510 57.345 -0.260 0.000 1.243 317 W CB 0.490 29.834 29.460 -0.193 0.000 1.165 317 W HN 0.167 nan 8.180 nan 0.000 0.566 318 A N 4.768 127.744 122.820 0.261 0.000 2.346 318 A HA 0.384 4.705 4.320 0.002 0.000 0.252 318 A C -2.215 175.453 177.584 0.140 0.000 1.089 318 A CA -1.341 50.814 52.037 0.196 0.000 0.797 318 A CB -0.479 18.702 19.000 0.303 0.000 1.047 318 A HN 0.423 nan 8.150 nan 0.000 0.494 319 P HA 0.237 nan 4.420 nan 0.000 0.261 319 P C 0.958 178.278 177.300 0.033 0.000 1.183 319 P CA 2.005 65.131 63.100 0.044 0.000 0.761 319 P CB 0.501 32.219 31.700 0.030 0.000 0.785 320 G N 1.626 110.423 108.800 -0.004 0.000 2.225 320 G HA2 -0.194 3.768 3.960 0.002 0.000 0.254 320 G HA3 -0.194 3.768 3.960 0.002 0.000 0.254 320 G C 0.122 174.978 174.900 -0.074 0.000 0.988 320 G CA -0.251 44.831 45.100 -0.031 0.000 0.625 320 G HN 0.515 nan 8.290 nan 0.000 0.527 321 E N 1.492 121.646 120.200 -0.076 0.000 2.248 321 E HA 0.495 4.847 4.350 0.002 0.000 0.272 321 E C -2.313 173.904 176.600 -0.638 0.000 1.008 321 E CA -1.879 54.401 56.400 -0.201 0.000 0.856 321 E CB 1.548 31.270 29.700 0.037 0.000 1.120 321 E HN 0.293 nan 8.360 nan 0.000 0.397 322 P HA 0.141 nan 4.420 nan 0.000 0.279 322 P C -0.065 177.056 177.300 -0.298 0.000 1.239 322 P CA -0.283 62.389 63.100 -0.714 0.000 0.789 322 P CB 0.676 31.780 31.700 -0.993 0.000 0.933 323 N N 0.501 119.121 118.700 -0.134 0.000 2.170 323 N HA -0.008 4.733 4.740 0.002 0.000 0.222 323 N C 0.044 175.540 175.510 -0.022 0.000 1.218 323 N CA -0.243 52.767 53.050 -0.068 0.000 0.889 323 N CB -0.764 37.698 38.487 -0.041 0.000 1.083 323 N HN 0.248 nan 8.380 nan 0.000 0.520 324 D N 0.954 121.357 120.400 0.006 0.000 2.720 324 D HA -0.250 4.392 4.640 0.002 0.000 0.229 324 D C -0.916 175.392 176.300 0.015 0.000 1.198 324 D CA 0.766 54.779 54.000 0.022 0.000 0.639 324 D CB -1.220 39.581 40.800 0.002 0.000 1.003 324 D HN 0.491 nan 8.370 nan 0.000 0.411 325 D N -0.496 119.918 120.400 0.024 0.000 2.533 325 D HA 0.340 4.981 4.640 0.002 0.000 0.236 325 D C 1.695 178.008 176.300 0.021 0.000 1.137 325 D CA 1.850 55.864 54.000 0.023 0.000 0.867 325 D CB 0.148 40.969 40.800 0.034 0.000 1.170 325 D HN 0.496 nan 8.370 nan 0.000 0.474 326 G N 2.511 111.319 108.800 0.014 0.000 2.175 326 G HA2 -0.212 3.749 3.960 0.002 0.000 0.265 326 G HA3 -0.212 3.749 3.960 0.002 0.000 0.265 326 G C 1.051 175.955 174.900 0.007 0.000 0.979 326 G CA 0.560 45.667 45.100 0.012 0.000 0.663 326 G HN 1.648 nan 8.290 nan 0.000 0.533 327 G N -1.220 107.582 108.800 0.004 0.000 2.198 327 G HA2 0.111 4.072 3.960 0.002 0.000 0.260 327 G HA3 0.111 4.072 3.960 0.002 0.000 0.260 327 G C 0.607 175.504 174.900 -0.004 0.000 1.025 327 G CA 1.515 46.613 45.100 -0.004 0.000 0.769 327 G HN 2.427 nan 8.290 nan 0.000 0.507 328 S N -1.513 114.190 115.700 0.005 0.000 2.686 328 S HA 0.470 4.941 4.470 0.002 0.000 0.223 328 S C -0.478 174.133 174.600 0.019 0.000 0.885 328 S CA -0.422 57.781 58.200 0.005 0.000 1.115 328 S CB 0.551 63.756 63.200 0.009 0.000 1.459 328 S HN 0.416 nan 8.310 nan 0.000 0.444 329 E N 1.093 121.310 120.200 0.030 0.000 2.255 329 E HA 0.317 4.668 4.350 0.002 0.000 0.245 329 E C -0.964 175.684 176.600 0.079 0.000 0.909 329 E CA -0.472 55.967 56.400 0.067 0.000 0.747 329 E CB 1.121 30.877 29.700 0.094 0.000 1.215 329 E HN 0.183 nan 8.360 nan 0.000 0.424 330 D N 0.932 121.342 120.400 0.017 0.000 2.433 330 D HA 0.103 4.744 4.640 0.002 0.000 0.211 330 D C 0.061 176.346 176.300 -0.025 0.000 1.114 330 D CA 0.098 54.062 54.000 -0.060 0.000 0.837 330 D CB 0.408 41.106 40.800 -0.170 0.000 0.984 330 D HN 0.250 nan 8.370 nan 0.000 0.505 331 c N 0.008 118.613 118.600 0.008 0.000 2.423 331 c HA 0.739 5.310 4.570 0.002 0.000 0.378 331 c C 0.097 174.298 174.090 0.185 0.000 1.244 331 c CA -0.641 55.642 56.329 -0.077 0.000 1.978 331 c CB 2.094 44.413 42.510 -0.320 0.000 2.252 331 c HN -0.086 nan 8.230 nan 0.000 0.526 332 V N 1.469 121.469 119.914 0.143 0.000 2.709 332 V HA 0.510 4.631 4.120 0.002 0.000 0.308 332 V C -0.473 175.613 176.094 -0.015 0.000 1.062 332 V CA -0.441 61.877 62.300 0.030 0.000 0.901 332 V CB 1.679 33.365 31.823 -0.227 0.000 1.003 332 V HN 0.995 nan 8.190 nan 0.000 0.425 333 E N 4.482 124.572 120.200 -0.185 0.000 2.244 333 E HA 0.755 5.106 4.350 0.002 0.000 0.266 333 E C -1.220 175.075 176.600 -0.508 0.000 0.914 333 E CA -0.851 55.347 56.400 -0.336 0.000 0.794 333 E CB 3.200 32.672 29.700 -0.380 0.000 1.210 333 E HN 0.631 nan 8.360 nan 0.000 0.414 334 I N 2.891 123.200 120.570 -0.434 0.000 2.406 334 I HA 0.360 4.531 4.170 0.002 0.000 0.290 334 I C -1.231 174.765 176.117 -0.201 0.000 0.999 334 I CA -0.947 60.156 61.300 -0.328 0.000 1.124 334 I CB 0.511 38.373 38.000 -0.230 0.000 1.289 334 I HN 0.518 nan 8.210 nan 0.000 0.441 335 F N 3.719 123.688 119.950 0.031 0.000 2.368 335 F HA 0.233 4.761 4.527 0.002 0.000 0.308 335 F C 2.124 177.926 175.800 0.004 0.000 1.198 335 F CA -0.446 57.559 58.000 0.009 0.000 1.130 335 F CB 0.354 39.371 39.000 0.027 0.000 1.300 335 F HN 0.570 nan 8.300 nan 0.000 0.537 336 T N -2.428 112.262 114.554 0.226 0.000 3.007 336 T HA -0.171 4.181 4.350 0.002 0.000 0.270 336 T C 1.048 175.808 174.700 0.099 0.000 1.107 336 T CA 1.209 63.373 62.100 0.106 0.000 1.118 336 T CB -0.666 68.236 68.868 0.057 0.000 0.889 336 T HN 0.565 nan 8.240 nan 0.000 0.506 337 N N 1.231 120.016 118.700 0.141 0.000 2.336 337 N HA 0.229 4.970 4.740 0.002 0.000 0.189 337 N C 1.570 177.152 175.510 0.120 0.000 1.113 337 N CA 0.596 53.710 53.050 0.107 0.000 0.858 337 N CB -0.380 38.162 38.487 0.092 0.000 0.970 337 N HN 0.594 nan 8.380 nan 0.000 0.471 338 G N -0.293 108.595 108.800 0.148 0.000 2.225 338 G HA2 -0.290 3.672 3.960 0.002 0.000 0.254 338 G HA3 -0.290 3.672 3.960 0.002 0.000 0.254 338 G C -0.021 174.987 174.900 0.180 0.000 0.988 338 G CA 0.274 45.458 45.100 0.140 0.000 0.625 338 G HN 0.375 nan 8.290 nan 0.000 0.527 339 K N -0.104 120.414 120.400 0.196 0.000 2.202 339 K HA 0.393 4.714 4.320 0.002 0.000 0.264 339 K C 0.065 176.798 176.600 0.221 0.000 1.010 339 K CA -0.312 56.071 56.287 0.161 0.000 0.940 339 K CB 0.532 33.166 32.500 0.224 0.000 0.983 339 K HN 0.247 nan 8.250 nan 0.000 0.475 340 W N 0.609 121.799 121.300 -0.183 0.000 2.516 340 W HA 0.350 5.011 4.660 0.002 0.000 0.343 340 W C 0.379 176.830 176.519 -0.113 0.000 1.094 340 W CA -0.816 56.327 57.345 -0.336 0.000 1.250 340 W CB 0.092 29.190 29.460 -0.603 0.000 1.308 340 W HN 0.538 nan 8.180 nan 0.000 0.588 341 N N 1.360 120.071 118.700 0.018 0.000 2.324 341 N HA 0.156 4.897 4.740 0.002 0.000 0.285 341 N C -1.530 174.080 175.510 0.167 0.000 1.076 341 N CA -0.495 52.641 53.050 0.143 0.000 0.864 341 N CB 1.342 39.842 38.487 0.021 0.000 1.632 341 N HN 0.328 nan 8.380 nan 0.000 0.478 342 D N 1.358 121.891 120.400 0.221 0.000 2.350 342 D HA 0.358 5.000 4.640 0.002 0.000 0.249 342 D C -0.236 176.154 176.300 0.150 0.000 1.119 342 D CA -0.052 54.066 54.000 0.196 0.000 0.886 342 D CB 1.407 42.322 40.800 0.191 0.000 1.195 342 D HN 0.505 nan 8.370 nan 0.000 0.437 343 R N 0.777 121.375 120.500 0.163 0.000 2.808 343 R HA 0.645 4.987 4.340 0.002 0.000 0.272 343 R C -1.338 175.062 176.300 0.167 0.000 0.995 343 R CA -0.789 55.401 56.100 0.151 0.000 0.917 343 R CB 1.645 32.021 30.300 0.127 0.000 1.217 343 R HN 0.520 nan 8.270 nan 0.000 0.471 344 A N 1.839 124.744 122.820 0.141 0.000 2.524 344 A HA 0.113 4.434 4.320 0.002 0.000 0.250 344 A C 0.954 178.645 177.584 0.178 0.000 1.078 344 A CA -0.080 52.028 52.037 0.118 0.000 0.761 344 A CB -0.432 18.626 19.000 0.098 0.000 1.012 344 A HN 0.973 nan 8.150 nan 0.000 0.500 345 c N 2.368 121.013 118.600 0.075 0.000 2.419 345 c HA -0.053 4.518 4.570 0.002 0.000 0.283 345 c C 2.530 176.708 174.090 0.148 0.000 1.373 345 c CA 1.057 57.397 56.329 0.019 0.000 1.781 345 c CB -1.422 40.999 42.510 -0.147 0.000 1.886 345 c HN 0.994 nan 8.230 nan 0.000 0.520 346 G N 0.038 108.925 108.800 0.146 0.000 2.650 346 G HA2 -0.012 3.949 3.960 0.002 0.000 0.214 346 G HA3 -0.012 3.949 3.960 0.002 0.000 0.214 346 G C 0.609 175.626 174.900 0.196 0.000 1.136 346 G CA 0.210 45.398 45.100 0.146 0.000 0.789 346 G HN 0.467 nan 8.290 nan 0.000 0.536 347 E N 0.645 121.001 120.200 0.260 0.000 2.392 347 E HA 0.242 4.593 4.350 0.002 0.000 0.259 347 E C -0.158 176.627 176.600 0.309 0.000 1.108 347 E CA 0.112 56.647 56.400 0.224 0.000 0.916 347 E CB 0.864 30.662 29.700 0.163 0.000 0.989 347 E HN 0.200 nan 8.360 nan 0.000 0.432 348 K N 2.299 122.803 120.400 0.173 0.000 2.213 348 K HA 0.405 4.726 4.320 0.002 0.000 0.270 348 K C 0.168 176.773 176.600 0.009 0.000 1.002 348 K CA -0.641 55.752 56.287 0.177 0.000 0.868 348 K CB 1.289 33.865 32.500 0.127 0.000 1.093 348 K HN 0.116 nan 8.250 nan 0.000 0.454 349 R N 1.467 121.938 120.500 -0.048 0.000 2.855 349 R HA 0.349 4.690 4.340 0.002 0.000 0.266 349 R C -0.849 175.420 176.300 -0.052 0.000 1.034 349 R CA -1.372 54.567 56.100 -0.270 0.000 0.944 349 R CB 0.865 30.585 30.300 -0.967 0.000 1.219 349 R HN 0.430 nan 8.270 nan 0.000 0.474 350 L N 1.361 122.537 121.223 -0.079 0.000 2.540 350 L HA 0.045 4.386 4.340 0.002 0.000 0.276 350 L C -0.555 176.307 176.870 -0.013 0.000 1.212 350 L CA 0.409 55.226 54.840 -0.039 0.000 0.893 350 L CB 0.518 42.536 42.059 -0.068 0.000 1.138 350 L HN 0.256 nan 8.230 nan 0.000 0.491 351 V N 6.516 126.403 119.914 -0.046 0.000 2.385 351 V HA 0.365 4.486 4.120 0.002 0.000 0.269 351 V C -0.133 175.900 176.094 -0.103 0.000 1.043 351 V CA -0.415 61.855 62.300 -0.050 0.000 0.906 351 V CB 1.134 32.894 31.823 -0.106 0.000 0.995 351 V HN 0.545 nan 8.190 nan 0.000 0.467 352 V N 4.762 124.646 119.914 -0.051 0.000 2.525 352 V HA 0.437 4.558 4.120 0.002 0.000 0.299 352 V C -0.143 175.945 176.094 -0.010 0.000 1.034 352 V CA -0.481 61.796 62.300 -0.039 0.000 0.863 352 V CB 1.763 33.542 31.823 -0.074 0.000 0.999 352 V HN 0.960 nan 8.190 nan 0.000 0.423 353 c N 3.532 122.135 118.600 0.004 0.000 2.407 353 c HA 0.824 5.395 4.570 0.002 0.000 0.366 353 c C 0.103 174.118 174.090 -0.125 0.000 1.213 353 c CA -0.721 55.529 56.329 -0.131 0.000 2.011 353 c CB 1.386 43.728 42.510 -0.281 0.000 2.306 353 c HN 1.019 nan 8.230 nan 0.000 0.527 354 E N 0.290 120.262 120.200 -0.381 0.000 2.266 354 E HA 0.787 5.139 4.350 0.002 0.000 0.268 354 E C -1.697 174.493 176.600 -0.683 0.000 0.879 354 E CA -0.351 55.846 56.400 -0.338 0.000 0.762 354 E CB 1.393 30.970 29.700 -0.205 0.000 1.199 354 E HN 0.511 nan 8.360 nan 0.000 0.422 355 F N 0.000 119.890 119.950 -0.101 0.000 2.286 355 F HA 0.000 4.529 4.527 0.003 0.000 0.279 355 F CA 0.000 57.958 58.000 -0.070 0.000 1.383 355 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574