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_D DATA FIRST_RESID 206 DATA SEQUENCE PYISAKDLKE IMYDHLPGFG TAFHQLVQVI CKIGKDNNLL DTIHAEFQAS DATA SEQUENCE LADGDSPQCA LIQITKRVPI FQDVPPPIIH IRSRGDIPRA CQKSLRPAPP DATA SEQUENCE SPKIDRGWVC LFKMQDGKTL GLKI 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 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P C 0.000 177.288 177.300 -0.020 0.000 1.155 206 P CA 0.000 63.067 63.100 -0.055 0.000 0.800 206 P CB 0.000 31.636 31.700 -0.107 0.000 0.726 207 Y N 1.007 121.317 120.300 0.016 0.000 3.073 207 Y HA -0.026 4.524 4.550 -0.000 0.000 0.344 207 Y C 1.298 177.193 175.900 -0.008 0.000 1.277 207 Y CA 0.373 58.480 58.100 0.010 0.000 1.534 207 Y CB 0.351 38.816 38.460 0.009 0.000 1.273 207 Y HN 0.089 nan 8.280 nan 0.000 0.633 208 I N 1.817 122.467 120.570 0.133 0.000 2.707 208 I HA 0.423 4.593 4.170 -0.000 0.000 0.309 208 I C -0.427 175.714 176.117 0.039 0.000 1.001 208 I CA -0.714 60.602 61.300 0.028 0.000 1.129 208 I CB 1.290 39.231 38.000 -0.098 0.000 1.308 208 I HN 0.717 nan 8.210 nan 0.000 0.466 209 S N 4.718 120.422 115.700 0.007 0.000 2.541 209 S HA 0.503 4.973 4.470 -0.000 0.000 0.283 209 S C 0.907 175.512 174.600 0.007 0.000 1.196 209 S CA -0.193 58.014 58.200 0.011 0.000 1.062 209 S CB 1.690 64.893 63.200 0.006 0.000 1.009 209 S HN 0.840 nan 8.310 nan 0.000 0.502 210 A N 2.657 125.488 122.820 0.018 0.000 1.927 210 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 210 A C 2.248 179.845 177.584 0.023 0.000 1.185 210 A CA 1.671 53.724 52.037 0.027 0.000 0.639 210 A CB -0.790 18.229 19.000 0.030 0.000 0.820 210 A HN 0.723 nan 8.150 nan 0.000 0.451 211 K N -0.103 120.305 120.400 0.013 0.000 2.015 211 K HA -0.177 4.143 4.320 -0.000 0.000 0.216 211 K C 1.499 178.102 176.600 0.006 0.000 1.052 211 K CA 2.027 58.318 56.287 0.007 0.000 0.937 211 K CB -0.589 31.912 32.500 0.001 0.000 0.719 211 K HN 0.550 nan 8.250 nan 0.000 0.446 212 D N -0.066 120.332 120.400 -0.002 0.000 2.305 212 D HA -0.082 4.558 4.640 -0.000 0.000 0.206 212 D C 1.837 178.129 176.300 -0.014 0.000 0.974 212 D CA 0.119 54.115 54.000 -0.007 0.000 0.871 212 D CB 0.156 40.944 40.800 -0.019 0.000 0.947 212 D HN -0.007 nan 8.370 nan 0.000 0.516 213 L N 2.011 123.216 121.223 -0.031 0.000 1.994 213 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 213 L C 2.229 179.104 176.870 0.007 0.000 1.071 213 L CA 1.849 56.662 54.840 -0.044 0.000 0.745 213 L CB -0.686 41.352 42.059 -0.035 0.000 0.892 213 L HN -0.166 nan 8.230 nan 0.000 0.431 214 K N -0.682 119.756 120.400 0.064 0.000 2.044 214 K HA -0.304 4.016 4.320 -0.000 0.000 0.210 214 K C 2.088 178.837 176.600 0.248 0.000 1.049 214 K CA 1.950 58.353 56.287 0.192 0.000 0.927 214 K CB -0.202 32.403 32.500 0.175 0.000 0.713 214 K HN 0.344 nan 8.250 nan 0.000 0.443 215 E N 0.936 121.203 120.200 0.111 0.000 2.049 215 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 215 E C 1.830 178.518 176.600 0.147 0.000 1.007 215 E CA 1.919 58.378 56.400 0.098 0.000 0.809 215 E CB -0.245 29.480 29.700 0.043 0.000 0.749 215 E HN 0.450 nan 8.360 nan 0.000 0.450 216 I N -0.305 120.334 120.570 0.116 0.000 2.113 216 I HA -0.302 3.868 4.170 -0.000 0.000 0.238 216 I C 2.605 178.862 176.117 0.235 0.000 1.070 216 I CA 1.508 62.910 61.300 0.171 0.000 1.332 216 I CB -0.296 37.803 38.000 0.165 0.000 1.044 216 I HN 0.188 nan 8.210 nan 0.000 0.402 217 M N -0.905 118.702 119.600 0.013 0.000 2.108 217 M HA -0.265 4.215 4.480 -0.000 0.000 0.261 217 M C 2.420 178.738 176.300 0.029 0.000 1.066 217 M CA 2.090 57.287 55.300 -0.171 0.000 1.107 217 M CB -0.615 31.728 32.600 -0.428 0.000 1.356 217 M HN 0.168 nan 8.290 nan 0.000 0.406 218 Y N 0.900 121.220 120.300 0.033 0.000 2.181 218 Y HA -0.259 4.291 4.550 0.000 0.000 0.288 218 Y C 2.142 178.093 175.900 0.086 0.000 1.146 218 Y CA 1.561 59.712 58.100 0.084 0.000 1.164 218 Y CB -0.384 38.151 38.460 0.125 0.000 0.982 218 Y HN 0.254 nan 8.280 nan 0.000 0.515 219 D N -1.344 119.189 120.400 0.221 0.000 2.190 219 D HA -0.194 4.446 4.640 -0.000 0.000 0.200 219 D C 1.571 177.863 176.300 -0.015 0.000 0.992 219 D CA 1.686 55.730 54.000 0.073 0.000 0.854 219 D CB -0.355 40.441 40.800 -0.007 0.000 0.936 219 D HN 0.484 nan 8.370 nan 0.000 0.462 220 H N -1.279 117.836 119.070 0.076 0.000 2.551 220 H HA 0.246 4.802 4.556 -0.000 0.000 0.266 220 H C 0.175 175.488 175.328 -0.025 0.000 0.964 220 H CA 0.136 56.217 56.048 0.056 0.000 1.180 220 H CB 0.287 30.150 29.762 0.168 0.000 1.408 220 H HN 0.040 nan 8.280 nan 0.000 0.563 221 L N 1.742 122.977 121.223 0.020 0.000 2.331 221 L HA 0.389 4.729 4.340 -0.000 0.000 0.275 221 L C -1.864 174.978 176.870 -0.046 0.000 1.022 221 L CA -2.326 52.454 54.840 -0.100 0.000 0.812 221 L CB 1.232 43.071 42.059 -0.367 0.000 1.257 221 L HN -0.005 nan 8.230 nan 0.000 0.435 222 P HA 0.273 nan 4.420 nan 0.000 0.293 222 P C 0.226 177.496 177.300 -0.051 0.000 1.298 222 P CA 0.112 63.170 63.100 -0.071 0.000 0.757 222 P CB 0.290 31.959 31.700 -0.051 0.000 1.262 223 G N -1.209 107.489 108.800 -0.171 0.000 2.801 223 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.244 223 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.244 223 G C -1.146 173.414 174.900 -0.567 0.000 1.385 223 G CA -0.405 44.582 45.100 -0.187 0.000 0.894 223 G HN 0.415 nan 8.290 nan 0.000 0.562 224 F N -0.292 119.620 119.950 -0.064 0.000 2.565 224 F HA 0.585 5.112 4.527 0.000 0.000 0.313 224 F C 1.013 176.660 175.800 -0.255 0.000 1.091 224 F CA 0.290 58.118 58.000 -0.287 0.000 0.915 224 F CB 2.052 40.980 39.000 -0.121 0.000 1.208 224 F HN 1.693 nan 8.300 nan 0.000 0.453 225 G N 1.822 110.502 108.800 -0.200 0.000 2.393 225 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.299 225 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.299 225 G C 0.031 175.008 174.900 0.128 0.000 0.990 225 G CA 0.491 45.608 45.100 0.030 0.000 1.118 225 G HN 0.962 nan 8.290 nan 0.000 0.513 226 T N -3.645 111.087 114.554 0.297 0.000 2.881 226 T HA 0.755 5.105 4.350 -0.000 0.000 0.278 226 T C 1.805 176.615 174.700 0.184 0.000 0.982 226 T CA 0.319 62.583 62.100 0.273 0.000 0.989 226 T CB 1.733 70.809 68.868 0.347 0.000 1.058 226 T HN 1.326 nan 8.240 nan 0.000 0.529 227 A N 0.118 122.954 122.820 0.027 0.000 1.986 227 A HA 0.029 4.349 4.320 -0.000 0.000 0.220 227 A C 1.825 179.264 177.584 -0.242 0.000 1.171 227 A CA 1.354 53.301 52.037 -0.151 0.000 0.640 227 A CB -1.223 17.571 19.000 -0.344 0.000 0.811 227 A HN 0.786 nan 8.150 nan 0.000 0.451 228 F N -0.898 119.034 119.950 -0.030 0.000 2.293 228 F HA -0.006 4.521 4.527 -0.000 0.000 0.297 228 F C 2.272 177.933 175.800 -0.231 0.000 1.089 228 F CA 1.473 59.388 58.000 -0.141 0.000 1.377 228 F CB -0.693 38.188 39.000 -0.199 0.000 1.051 228 F HN 0.310 nan 8.300 nan 0.000 0.511 229 H N -0.966 118.102 119.070 -0.002 0.000 2.353 229 H HA -0.188 4.368 4.556 -0.000 0.000 0.300 229 H C 2.134 177.434 175.328 -0.048 0.000 1.090 229 H CA 1.736 57.673 56.048 -0.185 0.000 1.327 229 H CB -0.272 29.457 29.762 -0.054 0.000 1.383 229 H HN 0.107 nan 8.280 nan 0.000 0.508 230 Q N 0.620 120.513 119.800 0.155 0.000 2.061 230 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 230 Q C 2.190 178.227 176.000 0.061 0.000 0.984 230 Q CA 1.186 57.069 55.803 0.134 0.000 0.846 230 Q CB -0.466 28.356 28.738 0.140 0.000 0.902 230 Q HN 0.427 nan 8.270 nan 0.000 0.421 231 L N -0.548 120.672 121.223 -0.005 0.000 2.083 231 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 231 L C 2.050 178.912 176.870 -0.013 0.000 1.083 231 L CA 1.425 56.248 54.840 -0.028 0.000 0.752 231 L CB -0.727 41.293 42.059 -0.066 0.000 0.899 231 L HN 0.165 nan 8.230 nan 0.000 0.433 232 V N -0.238 119.651 119.914 -0.040 0.000 2.287 232 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 232 V C 2.700 178.831 176.094 0.062 0.000 1.053 232 V CA 1.925 64.194 62.300 -0.052 0.000 1.027 232 V CB -0.738 30.963 31.823 -0.202 0.000 0.646 232 V HN 0.537 nan 8.190 nan 0.000 0.447 233 Q N -0.463 119.411 119.800 0.122 0.000 2.061 233 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 233 Q C 2.400 178.471 176.000 0.119 0.000 0.984 233 Q CA 1.701 57.599 55.803 0.159 0.000 0.846 233 Q CB -0.721 28.126 28.738 0.181 0.000 0.902 233 Q HN 0.562 nan 8.270 nan 0.000 0.421 234 V N 1.102 121.077 119.914 0.101 0.000 2.427 234 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 234 V C 2.313 178.520 176.094 0.188 0.000 1.051 234 V CA 1.241 63.609 62.300 0.114 0.000 1.048 234 V CB -0.437 31.438 31.823 0.086 0.000 0.666 234 V HN 0.245 nan 8.190 nan 0.000 0.456 235 I N -0.697 119.978 120.570 0.175 0.000 2.202 235 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 235 I C 2.544 178.810 176.117 0.247 0.000 1.091 235 I CA 1.517 62.988 61.300 0.286 0.000 1.368 235 I CB -0.445 37.603 38.000 0.080 0.000 1.058 235 I HN 0.342 nan 8.210 nan 0.000 0.410 236 C N 0.541 119.927 119.300 0.143 0.000 2.425 236 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 236 C C 2.811 177.859 174.990 0.096 0.000 1.280 236 C CA 0.977 60.061 59.018 0.111 0.000 1.744 236 C CB -0.984 26.811 27.740 0.092 0.000 1.989 236 C HN 0.469 nan 8.230 nan 0.000 0.491 237 K N 1.336 121.793 120.400 0.096 0.000 1.985 237 K HA -0.100 4.220 4.320 -0.000 0.000 0.210 237 K C 1.702 178.329 176.600 0.045 0.000 1.047 237 K CA 1.740 58.066 56.287 0.066 0.000 0.932 237 K CB -0.435 32.102 32.500 0.063 0.000 0.716 237 K HN 0.416 nan 8.250 nan 0.000 0.439 238 I N 1.074 121.675 120.570 0.051 0.000 2.423 238 I HA -0.213 3.957 4.170 -0.000 0.000 0.254 238 I C 2.325 178.408 176.117 -0.058 0.000 1.151 238 I CA 1.251 62.528 61.300 -0.038 0.000 1.421 238 I CB -0.594 37.332 38.000 -0.123 0.000 1.079 238 I HN 0.504 nan 8.210 nan 0.000 0.431 239 G N 0.808 109.628 108.800 0.033 0.000 2.484 239 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 239 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 239 G C 1.667 176.581 174.900 0.024 0.000 1.219 239 G CA 0.553 45.681 45.100 0.047 0.000 0.791 239 G HN 0.257 nan 8.290 nan 0.000 0.550 240 K N 0.459 120.878 120.400 0.031 0.000 2.000 240 K HA -0.159 4.161 4.320 -0.000 0.000 0.218 240 K C 2.128 178.730 176.600 0.003 0.000 1.053 240 K CA 1.790 58.089 56.287 0.020 0.000 0.946 240 K CB -0.362 32.150 32.500 0.020 0.000 0.723 240 K HN 0.161 nan 8.250 nan 0.000 0.446 241 D N 0.047 120.443 120.400 -0.006 0.000 2.384 241 D HA -0.092 4.548 4.640 -0.000 0.000 0.222 241 D C 0.861 177.144 176.300 -0.027 0.000 0.976 241 D CA 0.870 54.860 54.000 -0.016 0.000 0.915 241 D CB -0.111 40.677 40.800 -0.019 0.000 0.896 241 D HN 0.274 nan 8.370 nan 0.000 0.523 242 N N -0.280 118.401 118.700 -0.033 0.000 2.143 242 N HA 0.040 4.780 4.740 -0.000 0.000 0.222 242 N C -0.699 174.801 175.510 -0.016 0.000 1.264 242 N CA -0.106 52.919 53.050 -0.040 0.000 0.897 242 N CB 0.624 39.061 38.487 -0.084 0.000 1.092 242 N HN 0.042 nan 8.380 nan 0.000 0.516 243 N N 0.612 119.314 118.700 0.003 0.000 2.771 243 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 243 N C -0.414 175.126 175.510 0.050 0.000 1.069 243 N CA 0.209 53.277 53.050 0.031 0.000 0.688 243 N CB -1.214 37.289 38.487 0.027 0.000 0.928 243 N HN 0.233 nan 8.380 nan 0.000 0.551 244 L N -0.658 120.595 121.223 0.051 0.000 3.410 244 L HA 0.273 4.613 4.340 -0.000 0.000 0.309 244 L C 1.442 178.369 176.870 0.095 0.000 1.254 244 L CA -0.278 54.600 54.840 0.065 0.000 1.048 244 L CB 0.277 42.357 42.059 0.034 0.000 1.442 244 L HN 0.245 nan 8.230 nan 0.000 0.615 245 L N 0.182 121.463 121.223 0.096 0.000 2.189 245 L HA -0.218 4.122 4.340 -0.000 0.000 0.214 245 L C 1.796 178.742 176.870 0.126 0.000 1.097 245 L CA 1.312 56.215 54.840 0.104 0.000 0.764 245 L CB -0.182 41.926 42.059 0.083 0.000 0.900 245 L HN 0.433 nan 8.230 nan 0.000 0.436 246 D N -1.041 119.434 120.400 0.125 0.000 2.144 246 D HA -0.097 4.543 4.640 -0.000 0.000 0.207 246 D C 2.074 178.451 176.300 0.128 0.000 0.970 246 D CA 1.466 55.542 54.000 0.126 0.000 0.853 246 D CB -0.110 40.734 40.800 0.072 0.000 1.007 246 D HN 0.181 nan 8.370 nan 0.000 0.469 247 T N 1.867 116.482 114.554 0.101 0.000 2.680 247 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 247 T C 2.175 176.948 174.700 0.122 0.000 1.033 247 T CA 0.951 63.108 62.100 0.094 0.000 1.152 247 T CB -0.287 68.633 68.868 0.086 0.000 0.859 247 T HN 0.160 nan 8.240 nan 0.000 0.452 248 I N -0.364 120.299 120.570 0.155 0.000 2.353 248 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 248 I C 2.516 178.752 176.117 0.199 0.000 1.119 248 I CA 1.225 62.634 61.300 0.180 0.000 1.417 248 I CB -0.414 37.705 38.000 0.198 0.000 1.078 248 I HN 0.425 nan 8.210 nan 0.000 0.421 249 H N 1.158 120.284 119.070 0.093 0.000 2.357 249 H HA -0.149 4.407 4.556 0.000 0.000 0.301 249 H C 2.260 177.668 175.328 0.133 0.000 1.082 249 H CA 1.432 57.545 56.048 0.108 0.000 1.342 249 H CB 0.347 30.155 29.762 0.077 0.000 1.389 249 H HN 0.336 nan 8.280 nan 0.000 0.511 250 A N 0.906 123.751 122.820 0.042 0.000 1.902 250 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 250 A C 2.275 179.838 177.584 -0.035 0.000 1.181 250 A CA 1.816 53.824 52.037 -0.049 0.000 0.623 250 A CB -0.483 18.521 19.000 0.006 0.000 0.818 250 A HN 0.512 nan 8.150 nan 0.000 0.443 251 E N -0.830 119.388 120.200 0.031 0.000 2.110 251 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 251 E C 1.586 178.198 176.600 0.021 0.000 0.988 251 E CA 1.239 57.654 56.400 0.025 0.000 0.804 251 E CB -0.493 29.242 29.700 0.058 0.000 0.745 251 E HN 0.525 nan 8.360 nan 0.000 0.458 252 F N 0.986 120.879 119.950 -0.094 0.000 2.095 252 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 252 F C 2.092 177.786 175.800 -0.177 0.000 1.104 252 F CA 1.682 59.605 58.000 -0.127 0.000 1.232 252 F CB -0.219 38.726 39.000 -0.091 0.000 0.987 252 F HN 0.058 nan 8.300 nan 0.000 0.475 253 Q N 0.352 120.040 119.800 -0.188 0.000 2.079 253 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 253 Q C 2.540 178.400 176.000 -0.233 0.000 0.974 253 Q CA 1.516 57.159 55.803 -0.267 0.000 0.840 253 Q CB -1.253 27.339 28.738 -0.243 0.000 0.898 253 Q HN 0.511 nan 8.270 nan 0.000 0.430 254 A N 0.509 123.229 122.820 -0.167 0.000 1.972 254 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 254 A C 2.420 179.912 177.584 -0.153 0.000 1.169 254 A CA 1.795 53.755 52.037 -0.129 0.000 0.635 254 A CB -0.392 18.558 19.000 -0.084 0.000 0.810 254 A HN 0.307 nan 8.150 nan 0.000 0.446 255 S N -0.360 115.221 115.700 -0.199 0.000 2.414 255 S HA 0.024 4.494 4.470 -0.000 0.000 0.227 255 S C 1.742 176.184 174.600 -0.263 0.000 1.022 255 S CA 1.042 59.117 58.200 -0.209 0.000 0.958 255 S CB -0.343 62.731 63.200 -0.211 0.000 0.797 255 S HN 0.523 nan 8.310 nan 0.000 0.493 256 L N 1.248 122.250 121.223 -0.369 0.000 2.093 256 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 256 L C 2.765 179.512 176.870 -0.205 0.000 1.085 256 L CA 1.145 55.782 54.840 -0.338 0.000 0.755 256 L CB -0.686 41.111 42.059 -0.438 0.000 0.904 256 L HN 0.301 nan 8.230 nan 0.000 0.435 257 A N -0.224 122.491 122.820 -0.175 0.000 1.933 257 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 257 A C 1.868 179.391 177.584 -0.101 0.000 1.175 257 A CA 1.867 53.834 52.037 -0.117 0.000 0.628 257 A CB -0.464 18.476 19.000 -0.100 0.000 0.814 257 A HN 0.353 nan 8.150 nan 0.000 0.444 258 D N -1.301 119.033 120.400 -0.110 0.000 2.310 258 D HA 0.141 4.781 4.640 -0.000 0.000 0.212 258 D C 1.423 177.669 176.300 -0.089 0.000 0.965 258 D CA 1.359 55.305 54.000 -0.089 0.000 0.879 258 D CB -0.048 40.700 40.800 -0.088 0.000 0.921 258 D HN 0.665 nan 8.370 nan 0.000 0.510 259 G N 0.905 109.640 108.800 -0.109 0.000 2.148 259 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.203 259 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.203 259 G C -0.349 174.481 174.900 -0.117 0.000 0.993 259 G CA -0.330 44.709 45.100 -0.101 0.000 0.661 259 G HN 0.153 nan 8.290 nan 0.000 0.518 260 D N 1.739 122.052 120.400 -0.146 0.000 2.424 260 D HA 0.436 5.076 4.640 -0.000 0.000 0.244 260 D C 1.329 177.517 176.300 -0.187 0.000 1.134 260 D CA 0.819 54.724 54.000 -0.159 0.000 0.881 260 D CB 1.286 41.981 40.800 -0.175 0.000 1.191 260 D HN 0.591 nan 8.370 nan 0.000 0.445 261 S N 2.361 117.961 115.700 -0.166 0.000 2.563 261 S HA 0.070 4.540 4.470 -0.000 0.000 0.284 261 S C -1.776 172.684 174.600 -0.234 0.000 1.331 261 S CA -0.964 57.128 58.200 -0.180 0.000 1.047 261 S CB 1.028 64.124 63.200 -0.173 0.000 0.859 261 S HN 0.200 nan 8.310 nan 0.000 0.514 262 P HA -0.104 nan 4.420 nan 0.000 0.218 262 P C 1.324 178.499 177.300 -0.209 0.000 1.148 262 P CA 1.101 64.079 63.100 -0.203 0.000 0.822 262 P CB -0.009 31.663 31.700 -0.047 0.000 0.784 263 Q N -0.927 118.612 119.800 -0.434 0.000 2.045 263 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 263 Q C 2.414 178.166 176.000 -0.413 0.000 0.991 263 Q CA 1.812 57.092 55.803 -0.872 0.000 0.851 263 Q CB -1.764 26.164 28.738 -1.351 0.000 0.911 263 Q HN 0.246 nan 8.270 nan 0.000 0.418 264 C N 0.146 119.282 119.300 -0.273 0.000 2.413 264 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 264 C C 2.716 177.646 174.990 -0.099 0.000 1.265 264 C CA 0.868 59.806 59.018 -0.133 0.000 1.752 264 C CB -1.246 26.416 27.740 -0.129 0.000 1.998 264 C HN 0.592 nan 8.230 nan 0.000 0.489 265 A N 0.272 123.009 122.820 -0.139 0.000 1.902 265 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 265 A C 2.172 179.786 177.584 0.051 0.000 1.181 265 A CA 1.720 53.685 52.037 -0.121 0.000 0.623 265 A CB -0.681 18.083 19.000 -0.393 0.000 0.818 265 A HN 0.655 nan 8.150 nan 0.000 0.443 266 L N -0.435 120.856 121.223 0.113 0.000 2.042 266 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 266 L C 2.497 179.375 176.870 0.013 0.000 1.076 266 L CA 1.424 56.322 54.840 0.096 0.000 0.749 266 L CB -0.591 41.545 42.059 0.128 0.000 0.893 266 L HN 0.384 nan 8.230 nan 0.000 0.432 267 I N -0.699 119.897 120.570 0.043 0.000 2.286 267 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 267 I C 2.709 178.801 176.117 -0.040 0.000 1.115 267 I CA 1.019 62.324 61.300 0.008 0.000 1.392 267 I CB -0.348 37.682 38.000 0.050 0.000 1.065 267 I HN 0.406 nan 8.210 nan 0.000 0.418 268 Q N 0.591 120.370 119.800 -0.034 0.000 2.084 268 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 268 Q C 2.321 178.298 176.000 -0.038 0.000 0.978 268 Q CA 1.521 57.303 55.803 -0.035 0.000 0.844 268 Q CB -0.383 28.330 28.738 -0.042 0.000 0.898 268 Q HN 0.559 nan 8.270 nan 0.000 0.426 269 I N 1.240 121.780 120.570 -0.050 0.000 2.151 269 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 269 I C 2.569 178.563 176.117 -0.206 0.000 1.080 269 I CA 1.920 63.170 61.300 -0.083 0.000 1.339 269 I CB -0.695 37.237 38.000 -0.114 0.000 1.039 269 I HN 0.313 nan 8.210 nan 0.000 0.409 270 T N -1.499 112.851 114.554 -0.341 0.000 2.833 270 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 270 T C 1.769 176.436 174.700 -0.055 0.000 1.054 270 T CA 1.132 62.997 62.100 -0.391 0.000 1.135 270 T CB -0.270 68.414 68.868 -0.308 0.000 0.869 270 T HN 0.328 nan 8.240 nan 0.000 0.466 271 K N 0.074 120.456 120.400 -0.031 0.000 2.361 271 K HA 0.248 4.568 4.320 -0.000 0.000 0.196 271 K C 2.520 179.145 176.600 0.042 0.000 1.039 271 K CA 0.277 56.575 56.287 0.019 0.000 1.001 271 K CB 0.217 32.719 32.500 0.002 0.000 0.795 271 K HN 0.295 nan 8.250 nan 0.000 0.495 272 R N -0.070 120.458 120.500 0.047 0.000 2.257 272 R HA 0.143 4.483 4.340 -0.000 0.000 0.195 272 R C -0.053 176.305 176.300 0.097 0.000 0.921 272 R CA 0.024 56.158 56.100 0.057 0.000 1.069 272 R CB 0.880 31.200 30.300 0.033 0.000 1.115 272 R HN -0.138 nan 8.270 nan 0.000 0.571 273 V N 3.821 123.831 119.914 0.161 0.000 2.389 273 V HA 0.119 4.239 4.120 -0.000 0.000 0.264 273 V C -1.760 174.484 176.094 0.250 0.000 1.049 273 V CA -1.231 61.203 62.300 0.223 0.000 0.932 273 V CB 1.318 33.344 31.823 0.338 0.000 1.011 273 V HN 0.042 nan 8.190 nan 0.000 0.475 274 P HA -0.137 nan 4.420 nan 0.000 0.221 274 P C 1.730 179.059 177.300 0.048 0.000 1.145 274 P CA 0.609 63.761 63.100 0.087 0.000 0.795 274 P CB 0.242 31.970 31.700 0.047 0.000 0.775 275 I N -1.118 119.434 120.570 -0.030 0.000 2.248 275 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 275 I C 1.580 177.563 176.117 -0.225 0.000 1.107 275 I CA 1.540 62.722 61.300 -0.197 0.000 1.373 275 I CB -0.860 36.904 38.000 -0.393 0.000 1.055 275 I HN -0.188 nan 8.210 nan 0.000 0.418 276 F N -0.160 119.805 119.950 0.024 0.000 2.748 276 F HA 0.002 4.529 4.527 0.000 0.000 0.299 276 F C 2.126 177.942 175.800 0.027 0.000 1.154 276 F CA 0.493 58.508 58.000 0.026 0.000 1.446 276 F CB -0.509 38.509 39.000 0.030 0.000 1.112 276 F HN 0.139 nan 8.300 nan 0.000 0.584 277 Q N -0.573 119.323 119.800 0.161 0.000 2.360 277 Q HA 0.003 4.343 4.340 -0.000 0.000 0.202 277 Q C 0.606 176.639 176.000 0.056 0.000 0.915 277 Q CA 0.522 56.388 55.803 0.104 0.000 0.943 277 Q CB 0.201 28.990 28.738 0.085 0.000 1.064 277 Q HN 0.201 nan 8.270 nan 0.000 0.511 278 D N -1.417 119.000 120.400 0.028 0.000 2.502 278 D HA 0.112 4.752 4.640 -0.000 0.000 0.232 278 D C -0.606 175.682 176.300 -0.019 0.000 1.137 278 D CA 0.260 54.258 54.000 -0.003 0.000 0.827 278 D CB 1.416 42.203 40.800 -0.021 0.000 1.141 278 D HN -0.097 nan 8.370 nan 0.000 0.517 279 V N 3.242 123.142 119.914 -0.023 0.000 2.448 279 V HA 0.380 4.500 4.120 -0.000 0.000 0.295 279 V C -2.239 173.861 176.094 0.010 0.000 1.025 279 V CA -1.595 60.687 62.300 -0.030 0.000 0.859 279 V CB 2.220 33.993 31.823 -0.083 0.000 0.988 279 V HN -0.120 nan 8.190 nan 0.000 0.431 280 P HA 0.369 nan 4.420 nan 0.000 0.276 280 P C -2.812 174.497 177.300 0.015 0.000 1.252 280 P CA -1.995 61.107 63.100 0.003 0.000 0.802 280 P CB -0.259 31.425 31.700 -0.026 0.000 1.035 281 P HA 0.137 nan 4.420 nan 0.000 0.268 281 P C -2.266 175.015 177.300 -0.032 0.000 1.204 281 P CA -0.924 62.188 63.100 0.019 0.000 0.768 281 P CB -1.121 30.597 31.700 0.030 0.000 0.842 282 P HA 0.131 nan 4.420 nan 0.000 0.271 282 P C -0.418 176.812 177.300 -0.116 0.000 1.218 282 P CA -0.043 63.024 63.100 -0.055 0.000 0.780 282 P CB 0.376 32.058 31.700 -0.030 0.000 0.901 283 I N 3.182 123.683 120.570 -0.114 0.000 2.474 283 I HA 0.188 4.358 4.170 -0.000 0.000 0.287 283 I C 0.781 176.794 176.117 -0.173 0.000 1.048 283 I CA 0.070 61.260 61.300 -0.184 0.000 1.383 283 I CB -0.203 37.675 38.000 -0.202 0.000 1.412 283 I HN 0.208 nan 8.210 nan 0.000 0.531 284 I N 5.632 126.077 120.570 -0.208 0.000 2.476 284 I HA 0.207 4.377 4.170 -0.000 0.000 0.281 284 I C -0.452 175.655 176.117 -0.016 0.000 1.040 284 I CA -0.642 60.622 61.300 -0.060 0.000 1.094 284 I CB 0.714 38.709 38.000 -0.009 0.000 1.219 284 I HN 0.435 nan 8.210 nan 0.000 0.450 285 H N 7.339 126.463 119.070 0.089 0.000 2.819 285 H HA 0.424 4.980 4.556 0.000 0.000 0.303 285 H C -0.132 175.259 175.328 0.104 0.000 1.058 285 H CA 0.353 56.453 56.048 0.088 0.000 1.471 285 H CB 1.187 30.981 29.762 0.053 0.000 1.480 285 H HN 0.560 nan 8.280 nan 0.000 0.517 286 I N -0.441 120.251 120.570 0.204 0.000 3.145 286 I HA 0.438 4.608 4.170 -0.000 0.000 0.313 286 I C 0.689 176.868 176.117 0.103 0.000 1.122 286 I CA -1.273 60.109 61.300 0.138 0.000 0.987 286 I CB 2.480 40.543 38.000 0.106 0.000 1.236 286 I HN 0.265 nan 8.210 nan 0.000 0.453 287 R N 1.162 121.699 120.500 0.062 0.000 2.051 287 R HA 0.147 4.487 4.340 -0.000 0.000 0.225 287 R C 0.496 176.816 176.300 0.033 0.000 1.155 287 R CA 1.569 57.695 56.100 0.044 0.000 0.945 287 R CB -0.215 30.101 30.300 0.027 0.000 0.840 287 R HN 0.896 nan 8.270 nan 0.000 0.432 288 S N -1.244 114.464 115.700 0.012 0.000 2.651 288 S HA 0.258 4.728 4.470 -0.000 0.000 0.279 288 S C 0.342 174.924 174.600 -0.029 0.000 1.148 288 S CA -0.999 57.201 58.200 0.001 0.000 0.837 288 S CB 2.380 65.579 63.200 -0.001 0.000 1.138 288 S HN 0.293 nan 8.310 nan 0.000 0.478 289 R N 0.260 120.740 120.500 -0.033 0.000 2.193 289 R HA 0.010 4.350 4.340 -0.000 0.000 0.229 289 R C 1.852 178.098 176.300 -0.089 0.000 1.110 289 R CA 1.827 57.886 56.100 -0.067 0.000 0.988 289 R CB -1.275 29.003 30.300 -0.036 0.000 0.871 289 R HN 0.835 nan 8.270 nan 0.000 0.458 290 G N 0.672 109.437 108.800 -0.059 0.000 2.450 290 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 290 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 290 G C 0.743 175.599 174.900 -0.073 0.000 1.130 290 G CA 0.882 45.949 45.100 -0.056 0.000 0.760 290 G HN 0.366 nan 8.290 nan 0.000 0.557 291 D N 0.448 120.799 120.400 -0.082 0.000 2.263 291 D HA -0.030 4.610 4.640 -0.000 0.000 0.208 291 D C 1.253 177.463 176.300 -0.149 0.000 0.971 291 D CA 0.321 54.270 54.000 -0.087 0.000 0.867 291 D CB 0.003 40.766 40.800 -0.061 0.000 0.929 291 D HN 0.328 nan 8.370 nan 0.000 0.492 292 I N 1.789 122.212 120.570 -0.245 0.000 2.529 292 I HA 0.111 4.281 4.170 -0.000 0.000 0.284 292 I C -2.013 174.000 176.117 -0.173 0.000 1.082 292 I CA -1.962 59.127 61.300 -0.351 0.000 1.406 292 I CB 0.707 38.388 38.000 -0.531 0.000 1.405 292 I HN -0.303 nan 8.210 nan 0.000 0.548 293 P HA 0.090 nan 4.420 nan 0.000 0.267 293 P C 0.313 177.596 177.300 -0.027 0.000 1.200 293 P CA -0.119 62.959 63.100 -0.038 0.000 0.772 293 P CB 0.525 32.231 31.700 0.009 0.000 0.855 294 R N 2.343 122.839 120.500 -0.006 0.000 2.096 294 R HA -0.197 4.143 4.340 -0.000 0.000 0.240 294 R C 2.054 178.363 176.300 0.014 0.000 1.139 294 R CA 2.025 58.125 56.100 0.001 0.000 0.952 294 R CB -1.141 29.166 30.300 0.013 0.000 0.854 294 R HN 0.527 nan 8.270 nan 0.000 0.436 295 A N 0.411 123.252 122.820 0.035 0.000 2.024 295 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 295 A C 2.227 179.834 177.584 0.037 0.000 1.164 295 A CA 1.474 53.541 52.037 0.050 0.000 0.643 295 A CB -0.606 18.444 19.000 0.084 0.000 0.806 295 A HN 0.475 nan 8.150 nan 0.000 0.451 296 C N -0.942 118.373 119.300 0.026 0.000 2.563 296 C HA 0.033 4.493 4.460 -0.000 0.000 0.268 296 C C 2.607 177.600 174.990 0.005 0.000 1.365 296 C CA 0.346 59.376 59.018 0.021 0.000 1.754 296 C CB -0.737 27.023 27.740 0.034 0.000 1.932 296 C HN 0.582 nan 8.230 nan 0.000 0.536 297 Q N 1.984 121.779 119.800 -0.009 0.000 2.152 297 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 297 Q C 2.025 178.025 176.000 0.001 0.000 0.985 297 Q CA 1.531 57.326 55.803 -0.013 0.000 0.863 297 Q CB -0.378 28.351 28.738 -0.015 0.000 0.904 297 Q HN 0.775 nan 8.270 nan 0.000 0.422 298 K N -0.557 119.844 120.400 0.002 0.000 2.439 298 K HA 0.093 4.413 4.320 -0.000 0.000 0.197 298 K C 1.382 177.978 176.600 -0.007 0.000 1.041 298 K CA 0.862 57.149 56.287 0.001 0.000 0.970 298 K CB 0.225 32.727 32.500 0.002 0.000 0.773 298 K HN -0.130 nan 8.250 nan 0.000 0.479 299 S N 0.847 116.542 115.700 -0.008 0.000 2.568 299 S HA 0.253 4.723 4.470 -0.000 0.000 0.232 299 S C 0.029 174.630 174.600 0.002 0.000 0.975 299 S CA -0.532 57.649 58.200 -0.031 0.000 0.949 299 S CB 0.060 63.221 63.200 -0.065 0.000 0.829 299 S HN 0.142 nan 8.310 nan 0.000 0.479 300 L N 2.375 123.625 121.223 0.045 0.000 2.326 300 L HA 0.536 4.876 4.340 -0.000 0.000 0.278 300 L C 0.521 177.454 176.870 0.106 0.000 1.092 300 L CA -0.180 54.722 54.840 0.104 0.000 0.810 300 L CB 0.548 42.670 42.059 0.105 0.000 1.153 300 L HN -0.001 nan 8.230 nan 0.000 0.439 301 R N 2.521 123.130 120.500 0.181 0.000 2.668 301 R HA 0.419 4.759 4.340 -0.000 0.000 0.272 301 R C -2.727 173.726 176.300 0.255 0.000 1.019 301 R CA -1.978 54.247 56.100 0.209 0.000 0.894 301 R CB 2.468 32.919 30.300 0.251 0.000 1.228 301 R HN 0.259 nan 8.270 nan 0.000 0.460 302 P HA 0.062 nan 4.420 nan 0.000 0.268 302 P C -0.923 176.411 177.300 0.056 0.000 1.204 302 P CA -0.011 63.148 63.100 0.098 0.000 0.768 302 P CB 0.639 32.376 31.700 0.062 0.000 0.842 303 A N 5.330 128.085 122.820 -0.110 0.000 2.331 303 A HA 0.589 4.909 4.320 -0.000 0.000 0.283 303 A C -1.759 175.613 177.584 -0.353 0.000 1.142 303 A CA -1.110 50.647 52.037 -0.466 0.000 0.812 303 A CB -0.582 18.103 19.000 -0.526 0.000 1.074 303 A HN 0.442 nan 8.150 nan 0.000 0.497 304 P HA 0.471 nan 4.420 nan 0.000 0.279 304 P C -2.848 174.296 177.300 -0.260 0.000 1.276 304 P CA -1.669 61.287 63.100 -0.240 0.000 0.801 304 P CB -0.439 31.165 31.700 -0.160 0.000 1.127 305 P HA 0.029 nan 4.420 nan 0.000 0.265 305 P C -0.187 177.022 177.300 -0.153 0.000 1.193 305 P CA 0.501 63.520 63.100 -0.134 0.000 0.765 305 P CB -0.175 31.476 31.700 -0.081 0.000 0.823 306 S N 1.155 116.768 115.700 -0.145 0.000 3.524 306 S HA -0.118 4.352 4.470 -0.000 0.000 0.377 306 S C -1.869 172.629 174.600 -0.171 0.000 0.949 306 S CA -0.108 58.017 58.200 -0.125 0.000 1.264 306 S CB -1.987 61.170 63.200 -0.072 0.000 0.918 306 S HN 0.549 nan 8.310 nan 0.000 0.517 307 P HA 0.296 nan 4.420 nan 0.000 0.271 307 P C -0.288 176.923 177.300 -0.148 0.000 1.220 307 P CA 0.028 62.831 63.100 -0.495 0.000 0.768 307 P CB 0.644 31.789 31.700 -0.925 0.000 0.848 308 K N 3.349 123.794 120.400 0.076 0.000 2.182 308 K HA 0.351 4.671 4.320 -0.000 0.000 0.262 308 K C 1.540 178.296 176.600 0.260 0.000 0.957 308 K CA -1.015 55.365 56.287 0.156 0.000 0.842 308 K CB 1.567 34.147 32.500 0.132 0.000 1.099 308 K HN 0.374 nan 8.250 nan 0.000 0.438 309 I N 1.087 121.773 120.570 0.194 0.000 2.226 309 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 309 I C 1.631 177.816 176.117 0.113 0.000 1.100 309 I CA 1.460 62.866 61.300 0.177 0.000 1.374 309 I CB -0.122 38.007 38.000 0.215 0.000 1.057 309 I HN 0.660 nan 8.210 nan 0.000 0.413 310 D N 0.963 121.435 120.400 0.121 0.000 2.378 310 D HA -0.150 4.490 4.640 -0.000 0.000 0.227 310 D C 1.637 177.970 176.300 0.055 0.000 1.012 310 D CA 0.467 54.508 54.000 0.069 0.000 0.905 310 D CB -0.097 40.757 40.800 0.089 0.000 0.895 310 D HN 0.315 nan 8.370 nan 0.000 0.532 311 R N -0.444 120.112 120.500 0.094 0.000 2.397 311 R HA 0.208 4.548 4.340 -0.000 0.000 0.241 311 R C 1.163 177.424 176.300 -0.063 0.000 0.914 311 R CA 0.596 56.738 56.100 0.070 0.000 1.071 311 R CB 1.003 31.413 30.300 0.183 0.000 1.116 311 R HN 0.411 nan 8.270 nan 0.000 0.524 312 G N 0.146 108.888 108.800 -0.097 0.000 2.211 312 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.201 312 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.201 312 G C -0.520 174.174 174.900 -0.342 0.000 0.997 312 G CA -0.581 44.361 45.100 -0.263 0.000 0.652 312 G HN 0.243 nan 8.290 nan 0.000 0.500 313 W N 1.363 122.636 121.300 -0.045 0.000 2.507 313 W HA 0.543 5.203 4.660 0.000 0.000 0.334 313 W C 1.301 177.781 176.519 -0.064 0.000 1.165 313 W CA -0.503 56.810 57.345 -0.053 0.000 1.460 313 W CB 1.001 30.437 29.460 -0.040 0.000 1.404 313 W HN -0.023 nan 8.180 nan 0.000 0.435 314 V N 2.973 122.931 119.914 0.073 0.000 2.302 314 V HA -0.136 3.984 4.120 -0.000 0.000 0.243 314 V C 1.054 177.140 176.094 -0.012 0.000 1.036 314 V CA 1.256 63.556 62.300 -0.000 0.000 1.020 314 V CB -0.757 31.026 31.823 -0.065 0.000 0.657 314 V HN 0.744 nan 8.190 nan 0.000 0.453 315 C N -1.895 117.360 119.300 -0.075 0.000 3.295 315 C HA 0.717 5.177 4.460 -0.000 0.000 0.341 315 C C -1.125 173.685 174.990 -0.300 0.000 1.418 315 C CA -1.415 57.473 59.018 -0.217 0.000 1.240 315 C CB 0.926 28.437 27.740 -0.382 0.000 1.562 315 C HN 0.200 nan 8.230 nan 0.000 0.457 316 L N 1.261 122.263 121.223 -0.368 0.000 2.343 316 L HA 0.545 4.885 4.340 -0.000 0.000 0.278 316 L C -1.158 175.492 176.870 -0.365 0.000 0.996 316 L CA -0.153 54.515 54.840 -0.287 0.000 0.831 316 L CB 1.136 43.093 42.059 -0.170 0.000 1.232 316 L HN 0.567 nan 8.230 nan 0.000 0.413 317 F N 2.817 122.759 119.950 -0.013 0.000 2.413 317 F HA 0.305 4.832 4.527 -0.000 0.000 0.359 317 F C 0.613 176.386 175.800 -0.046 0.000 1.122 317 F CA -0.461 57.524 58.000 -0.026 0.000 1.160 317 F CB 0.774 39.778 39.000 0.007 0.000 1.146 317 F HN 0.311 nan 8.300 nan 0.000 0.514 318 K N 5.421 125.855 120.400 0.056 0.000 2.263 318 K HA 0.537 4.857 4.320 -0.000 0.000 0.272 318 K C -0.586 176.071 176.600 0.096 0.000 1.033 318 K CA -0.374 55.917 56.287 0.007 0.000 0.884 318 K CB 0.662 33.053 32.500 -0.181 0.000 1.107 318 K HN 0.625 nan 8.250 nan 0.000 0.460 319 M N 2.404 122.062 119.600 0.098 0.000 2.513 319 M HA 0.201 4.681 4.480 -0.000 0.000 0.291 319 M C 0.945 177.299 176.300 0.092 0.000 1.190 319 M CA -0.315 55.041 55.300 0.094 0.000 0.960 319 M CB 1.253 33.892 32.600 0.065 0.000 1.517 319 M HN 0.521 nan 8.290 nan 0.000 0.499 320 Q N 0.366 120.210 119.800 0.073 0.000 2.472 320 Q HA -0.111 4.229 4.340 -0.000 0.000 0.208 320 Q C 0.314 176.341 176.000 0.045 0.000 0.958 320 Q CA 0.829 56.669 55.803 0.061 0.000 0.932 320 Q CB -0.082 28.684 28.738 0.046 0.000 1.007 320 Q HN 0.696 nan 8.270 nan 0.000 0.508 321 D N -2.005 118.419 120.400 0.041 0.000 2.328 321 D HA 0.097 4.737 4.640 -0.000 0.000 0.226 321 D C 1.126 177.446 176.300 0.033 0.000 1.066 321 D CA 0.668 54.687 54.000 0.032 0.000 0.861 321 D CB 0.295 41.111 40.800 0.026 0.000 0.912 321 D HN 0.166 nan 8.370 nan 0.000 0.521 322 G N -0.292 108.534 108.800 0.044 0.000 2.268 322 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.240 322 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.240 322 G C 0.277 175.199 174.900 0.036 0.000 1.010 322 G CA -0.094 45.030 45.100 0.040 0.000 0.618 322 G HN 0.293 nan 8.290 nan 0.000 0.516 323 K N 2.252 122.674 120.400 0.036 0.000 2.412 323 K HA 0.549 4.869 4.320 -0.000 0.000 0.281 323 K C 0.311 176.937 176.600 0.044 0.000 1.027 323 K CA 0.493 56.801 56.287 0.035 0.000 0.989 323 K CB 0.765 33.287 32.500 0.036 0.000 0.935 323 K HN 0.231 nan 8.250 nan 0.000 0.475 324 T N 3.909 118.484 114.554 0.034 0.000 2.794 324 T HA 0.524 4.874 4.350 -0.000 0.000 0.280 324 T C -0.295 174.443 174.700 0.063 0.000 0.987 324 T CA -0.696 61.426 62.100 0.037 0.000 0.993 324 T CB 0.608 69.470 68.868 -0.009 0.000 0.939 324 T HN 0.225 nan 8.240 nan 0.000 0.449 325 L N 2.585 123.881 121.223 0.123 0.000 2.376 325 L HA 0.587 4.927 4.340 -0.000 0.000 0.275 325 L C 0.823 177.828 176.870 0.225 0.000 0.987 325 L CA -1.024 53.919 54.840 0.171 0.000 0.828 325 L CB 1.741 43.914 42.059 0.190 0.000 1.249 325 L HN 0.767 nan 8.230 nan 0.000 0.409 326 G N 2.588 111.536 108.800 0.246 0.000 2.467 326 G HA2 0.393 4.353 3.960 -0.000 0.000 0.257 326 G HA3 0.393 4.353 3.960 -0.000 0.000 0.257 326 G C -0.821 174.294 174.900 0.357 0.000 1.227 326 G CA -0.448 44.861 45.100 0.348 0.000 0.835 326 G HN 0.409 nan 8.290 nan 0.000 0.556 327 L N 1.501 122.866 121.223 0.237 0.000 2.295 327 L HA 0.520 4.860 4.340 -0.000 0.000 0.288 327 L C 0.189 177.039 176.870 -0.035 0.000 1.079 327 L CA -0.691 54.235 54.840 0.143 0.000 0.830 327 L CB 0.668 42.815 42.059 0.147 0.000 1.200 327 L HN 0.415 nan 8.230 nan 0.000 0.438 328 K N 5.231 125.510 120.400 -0.203 0.000 2.274 328 K HA 0.632 4.952 4.320 -0.000 0.000 0.262 328 K C -0.919 175.437 176.600 -0.407 0.000 0.961 328 K CA -0.328 55.628 56.287 -0.552 0.000 0.833 328 K CB 0.898 32.861 32.500 -0.896 0.000 1.102 328 K HN 0.634 nan 8.250 nan 0.000 0.436 329 I N 0.000 120.314 120.570 -0.427 0.000 2.984 329 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 329 I CA 0.000 61.095 61.300 -0.342 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