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_B 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 0.000 177.267 177.300 -0.055 0.000 1.155 206 P CA 0.000 63.050 63.100 -0.084 0.000 0.800 206 P CB 0.000 31.614 31.700 -0.143 0.000 0.726 207 Y N 1.137 121.446 120.300 0.015 0.000 2.903 207 Y HA 0.020 4.580 4.550 0.016 0.000 0.338 207 Y C 1.327 177.222 175.900 -0.009 0.000 1.265 207 Y CA 0.281 58.387 58.100 0.010 0.000 1.532 207 Y CB 0.310 38.775 38.460 0.009 0.000 1.293 207 Y HN 0.094 nan 8.280 nan 0.000 0.609 208 I N 2.266 122.913 120.570 0.129 0.000 2.676 208 I HA 0.394 4.575 4.170 0.017 0.000 0.309 208 I C -0.316 175.824 176.117 0.038 0.000 0.990 208 I CA -0.641 60.674 61.300 0.025 0.000 1.168 208 I CB 1.129 39.069 38.000 -0.100 0.000 1.343 208 I HN 0.721 nan 8.210 nan 0.000 0.482 209 S N 4.847 120.551 115.700 0.006 0.000 2.541 209 S HA 0.493 4.973 4.470 0.017 0.000 0.283 209 S C 0.911 175.515 174.600 0.008 0.000 1.196 209 S CA -0.211 57.995 58.200 0.011 0.000 1.062 209 S CB 1.687 64.891 63.200 0.007 0.000 1.009 209 S HN 0.837 nan 8.310 nan 0.000 0.502 210 A N 2.642 125.473 122.820 0.018 0.000 1.927 210 A HA -0.187 4.143 4.320 0.017 0.000 0.220 210 A C 2.247 179.845 177.584 0.023 0.000 1.185 210 A CA 1.668 53.721 52.037 0.027 0.000 0.639 210 A CB -0.782 18.236 19.000 0.030 0.000 0.820 210 A HN 0.722 nan 8.150 nan 0.000 0.451 211 K N -0.102 120.306 120.400 0.014 0.000 2.015 211 K HA -0.175 4.155 4.320 0.017 0.000 0.216 211 K C 1.497 178.102 176.600 0.008 0.000 1.052 211 K CA 2.015 58.307 56.287 0.008 0.000 0.937 211 K CB -0.589 31.912 32.500 0.002 0.000 0.719 211 K HN 0.547 nan 8.250 nan 0.000 0.446 212 D N -0.038 120.361 120.400 -0.002 0.000 2.305 212 D HA -0.083 4.567 4.640 0.017 0.000 0.206 212 D C 1.834 178.127 176.300 -0.013 0.000 0.974 212 D CA 0.122 54.118 54.000 -0.006 0.000 0.871 212 D CB 0.159 40.947 40.800 -0.019 0.000 0.947 212 D HN -0.007 nan 8.370 nan 0.000 0.516 213 L N 1.995 123.200 121.223 -0.030 0.000 1.994 213 L HA -0.141 4.209 4.340 0.017 0.000 0.208 213 L C 2.226 179.101 176.870 0.007 0.000 1.071 213 L CA 1.843 56.657 54.840 -0.043 0.000 0.745 213 L CB -0.685 41.353 42.059 -0.034 0.000 0.892 213 L HN -0.166 nan 8.230 nan 0.000 0.431 214 K N -0.678 119.760 120.400 0.065 0.000 2.044 214 K HA -0.304 4.027 4.320 0.017 0.000 0.210 214 K C 2.088 178.839 176.600 0.252 0.000 1.049 214 K CA 1.949 58.353 56.287 0.194 0.000 0.927 214 K CB -0.195 32.411 32.500 0.178 0.000 0.713 214 K HN 0.344 nan 8.250 nan 0.000 0.443 215 E N 0.930 121.198 120.200 0.114 0.000 2.049 215 E HA -0.200 4.161 4.350 0.017 0.000 0.198 215 E C 1.830 178.518 176.600 0.147 0.000 1.007 215 E CA 1.896 58.356 56.400 0.100 0.000 0.809 215 E CB -0.240 29.486 29.700 0.044 0.000 0.749 215 E HN 0.447 nan 8.360 nan 0.000 0.450 216 I N -0.295 120.345 120.570 0.115 0.000 2.113 216 I HA -0.302 3.879 4.170 0.017 0.000 0.238 216 I C 2.603 178.860 176.117 0.233 0.000 1.070 216 I CA 1.505 62.907 61.300 0.170 0.000 1.332 216 I CB -0.296 37.803 38.000 0.164 0.000 1.044 216 I HN 0.188 nan 8.210 nan 0.000 0.402 217 M N -0.904 118.701 119.600 0.008 0.000 2.106 217 M HA -0.268 4.222 4.480 0.017 0.000 0.259 217 M C 2.429 178.743 176.300 0.024 0.000 1.068 217 M CA 2.097 57.291 55.300 -0.178 0.000 1.100 217 M CB -0.630 31.711 32.600 -0.431 0.000 1.351 217 M HN 0.171 nan 8.290 nan 0.000 0.404 218 Y N 0.915 121.233 120.300 0.030 0.000 2.181 218 Y HA -0.258 4.315 4.550 0.039 0.000 0.288 218 Y C 2.141 178.092 175.900 0.084 0.000 1.146 218 Y CA 1.564 59.713 58.100 0.082 0.000 1.164 218 Y CB -0.395 38.140 38.460 0.124 0.000 0.982 218 Y HN 0.258 nan 8.280 nan 0.000 0.515 219 D N -1.352 119.180 120.400 0.220 0.000 2.190 219 D HA -0.194 4.456 4.640 0.017 0.000 0.200 219 D C 1.573 177.865 176.300 -0.013 0.000 0.992 219 D CA 1.693 55.737 54.000 0.074 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 -1.276 117.838 119.070 0.074 0.000 2.551 220 H HA 0.249 4.822 4.556 0.028 0.000 0.266 220 H C 0.181 175.494 175.328 -0.025 0.000 0.964 220 H CA 0.127 56.209 56.048 0.056 0.000 1.180 220 H CB 0.293 30.155 29.762 0.168 0.000 1.408 220 H HN 0.038 nan 8.280 nan 0.000 0.563 221 L N 1.806 123.041 121.223 0.021 0.000 2.325 221 L HA 0.384 4.735 4.340 0.017 0.000 0.278 221 L C -1.856 174.988 176.870 -0.044 0.000 1.023 221 L CA -2.325 52.456 54.840 -0.099 0.000 0.811 221 L CB 1.197 43.036 42.059 -0.365 0.000 1.249 221 L HN 0.000 nan 8.230 nan 0.000 0.431 222 P HA 0.264 nan 4.420 nan 0.000 0.293 222 P C 0.241 177.512 177.300 -0.048 0.000 1.298 222 P CA 0.116 63.175 63.100 -0.068 0.000 0.757 222 P CB 0.281 31.952 31.700 -0.049 0.000 1.262 223 G N -1.191 107.506 108.800 -0.170 0.000 2.791 223 G HA2 -0.160 3.811 3.960 0.017 0.000 0.256 223 G HA3 -0.160 3.811 3.960 0.017 0.000 0.256 223 G C -1.144 173.412 174.900 -0.575 0.000 1.380 223 G CA -0.391 44.593 45.100 -0.192 0.000 0.904 223 G HN 0.416 nan 8.290 nan 0.000 0.563 224 F N -0.288 119.620 119.950 -0.071 0.000 2.565 224 F HA 0.583 5.125 4.527 0.024 0.000 0.313 224 F C 0.999 176.641 175.800 -0.264 0.000 1.091 224 F CA 0.299 58.122 58.000 -0.295 0.000 0.915 224 F CB 2.052 40.978 39.000 -0.123 0.000 1.208 224 F HN 1.701 nan 8.300 nan 0.000 0.453 225 G N 1.792 110.463 108.800 -0.214 0.000 2.366 225 G HA2 -0.185 3.785 3.960 0.017 0.000 0.299 225 G HA3 -0.185 3.785 3.960 0.017 0.000 0.299 225 G C 0.024 174.999 174.900 0.124 0.000 1.020 225 G CA 0.469 45.585 45.100 0.027 0.000 1.026 225 G HN 0.965 nan 8.290 nan 0.000 0.512 226 T N -3.675 111.053 114.554 0.291 0.000 2.881 226 T HA 0.756 5.117 4.350 0.017 0.000 0.278 226 T C 1.802 176.612 174.700 0.182 0.000 0.982 226 T CA 0.316 62.578 62.100 0.271 0.000 0.989 226 T CB 1.741 70.818 68.868 0.348 0.000 1.058 226 T HN 1.339 nan 8.240 nan 0.000 0.529 227 A N 0.141 122.973 122.820 0.022 0.000 1.986 227 A HA 0.027 4.358 4.320 0.017 0.000 0.220 227 A C 1.815 179.252 177.584 -0.246 0.000 1.171 227 A CA 1.356 53.300 52.037 -0.155 0.000 0.640 227 A CB -1.217 17.574 19.000 -0.348 0.000 0.811 227 A HN 0.787 nan 8.150 nan 0.000 0.451 228 F N -0.916 119.017 119.950 -0.027 0.000 2.293 228 F HA 0.001 4.487 4.527 -0.068 0.000 0.297 228 F C 2.266 177.929 175.800 -0.229 0.000 1.089 228 F CA 1.447 59.364 58.000 -0.138 0.000 1.377 228 F CB -0.701 38.182 39.000 -0.196 0.000 1.051 228 F HN 0.309 nan 8.300 nan 0.000 0.511 229 H N -0.955 118.116 119.070 0.001 0.000 2.353 229 H HA -0.188 4.389 4.556 0.036 0.000 0.300 229 H C 2.134 177.435 175.328 -0.046 0.000 1.090 229 H CA 1.743 57.683 56.048 -0.180 0.000 1.327 229 H CB -0.273 29.462 29.762 -0.046 0.000 1.383 229 H HN 0.108 nan 8.280 nan 0.000 0.508 230 Q N 0.609 120.502 119.800 0.156 0.000 2.061 230 Q HA -0.128 4.223 4.340 0.017 0.000 0.204 230 Q C 2.184 178.221 176.000 0.062 0.000 0.984 230 Q CA 1.170 57.053 55.803 0.134 0.000 0.846 230 Q CB -0.451 28.371 28.738 0.140 0.000 0.902 230 Q HN 0.428 nan 8.270 nan 0.000 0.421 231 L N -0.570 120.651 121.223 -0.002 0.000 2.083 231 L HA -0.097 4.253 4.340 0.017 0.000 0.209 231 L C 2.035 178.898 176.870 -0.012 0.000 1.083 231 L CA 1.404 56.229 54.840 -0.025 0.000 0.752 231 L CB -0.703 41.322 42.059 -0.058 0.000 0.899 231 L HN 0.160 nan 8.230 nan 0.000 0.433 232 V N -0.251 119.639 119.914 -0.041 0.000 2.287 232 V HA -0.317 3.813 4.120 0.017 0.000 0.248 232 V C 2.695 178.824 176.094 0.058 0.000 1.053 232 V CA 1.907 64.173 62.300 -0.056 0.000 1.027 232 V CB -0.720 30.975 31.823 -0.214 0.000 0.646 232 V HN 0.537 nan 8.190 nan 0.000 0.447 233 Q N -0.492 119.379 119.800 0.118 0.000 2.084 233 Q HA -0.149 4.202 4.340 0.017 0.000 0.202 233 Q C 2.403 178.474 176.000 0.118 0.000 0.978 233 Q CA 1.640 57.537 55.803 0.157 0.000 0.844 233 Q CB -0.680 28.166 28.738 0.180 0.000 0.898 233 Q HN 0.560 nan 8.270 nan 0.000 0.426 234 V N 1.114 121.089 119.914 0.101 0.000 2.427 234 V HA -0.216 3.914 4.120 0.017 0.000 0.248 234 V C 2.309 178.515 176.094 0.187 0.000 1.051 234 V CA 1.244 63.612 62.300 0.114 0.000 1.048 234 V CB -0.433 31.442 31.823 0.087 0.000 0.666 234 V HN 0.243 nan 8.190 nan 0.000 0.456 235 I N -0.711 119.964 120.570 0.174 0.000 2.202 235 I HA -0.251 3.929 4.170 0.017 0.000 0.242 235 I C 2.546 178.811 176.117 0.247 0.000 1.091 235 I CA 1.506 62.977 61.300 0.285 0.000 1.368 235 I CB -0.440 37.608 38.000 0.080 0.000 1.058 235 I HN 0.341 nan 8.210 nan 0.000 0.410 236 C N 0.545 119.930 119.300 0.143 0.000 2.429 236 C HA -0.175 4.295 4.460 0.017 0.000 0.277 236 C C 2.813 177.860 174.990 0.096 0.000 1.262 236 C CA 1.012 60.096 59.018 0.110 0.000 1.733 236 C CB -0.989 26.806 27.740 0.092 0.000 2.010 236 C HN 0.469 nan 8.230 nan 0.000 0.483 237 K N 1.297 121.754 120.400 0.095 0.000 1.985 237 K HA -0.095 4.235 4.320 0.017 0.000 0.210 237 K C 1.701 178.327 176.600 0.043 0.000 1.047 237 K CA 1.724 58.050 56.287 0.065 0.000 0.932 237 K CB -0.426 32.111 32.500 0.062 0.000 0.716 237 K HN 0.417 nan 8.250 nan 0.000 0.439 238 I N 1.064 121.663 120.570 0.049 0.000 2.423 238 I HA -0.206 3.974 4.170 0.017 0.000 0.254 238 I C 2.317 178.399 176.117 -0.059 0.000 1.151 238 I CA 1.230 62.506 61.300 -0.040 0.000 1.421 238 I CB -0.573 37.352 38.000 -0.124 0.000 1.079 238 I HN 0.499 nan 8.210 nan 0.000 0.431 239 G N 0.801 109.620 108.800 0.032 0.000 2.484 239 G HA2 -0.221 3.750 3.960 0.017 0.000 0.215 239 G HA3 -0.221 3.750 3.960 0.017 0.000 0.215 239 G C 1.674 176.587 174.900 0.022 0.000 1.219 239 G CA 0.545 45.673 45.100 0.046 0.000 0.791 239 G HN 0.256 nan 8.290 nan 0.000 0.550 240 K N 0.449 120.866 120.400 0.028 0.000 2.000 240 K HA -0.154 4.177 4.320 0.017 0.000 0.218 240 K C 2.132 178.731 176.600 -0.001 0.000 1.053 240 K CA 1.769 58.065 56.287 0.016 0.000 0.946 240 K CB -0.347 32.163 32.500 0.018 0.000 0.723 240 K HN 0.159 nan 8.250 nan 0.000 0.446 241 D N 0.057 120.451 120.400 -0.009 0.000 2.384 241 D HA -0.091 4.559 4.640 0.017 0.000 0.222 241 D C 0.854 177.136 176.300 -0.030 0.000 0.976 241 D CA 0.868 54.856 54.000 -0.019 0.000 0.915 241 D CB -0.107 40.680 40.800 -0.022 0.000 0.896 241 D HN 0.272 nan 8.370 nan 0.000 0.523 242 N N -0.274 118.404 118.700 -0.036 0.000 2.143 242 N HA 0.040 4.790 4.740 0.017 0.000 0.222 242 N C -0.698 174.800 175.510 -0.021 0.000 1.264 242 N CA -0.107 52.917 53.050 -0.044 0.000 0.897 242 N CB 0.627 39.063 38.487 -0.085 0.000 1.092 242 N HN 0.042 nan 8.380 nan 0.000 0.516 243 N N 0.611 119.309 118.700 -0.003 0.000 2.771 243 N HA -0.136 4.614 4.740 0.017 0.000 0.249 243 N C -0.400 175.137 175.510 0.044 0.000 1.069 243 N CA 0.206 53.269 53.050 0.020 0.000 0.688 243 N CB -1.214 37.281 38.487 0.014 0.000 0.928 243 N HN 0.233 nan 8.380 nan 0.000 0.551 244 L N -0.653 120.598 121.223 0.048 0.000 3.386 244 L HA 0.274 4.624 4.340 0.017 0.000 0.307 244 L C 1.450 178.378 176.870 0.098 0.000 1.235 244 L CA -0.275 54.604 54.840 0.066 0.000 1.056 244 L CB 0.277 42.357 42.059 0.035 0.000 1.453 244 L HN 0.245 nan 8.230 nan 0.000 0.615 245 L N 0.182 121.463 121.223 0.097 0.000 2.189 245 L HA -0.219 4.132 4.340 0.017 0.000 0.214 245 L C 1.798 178.747 176.870 0.131 0.000 1.097 245 L CA 1.304 56.208 54.840 0.106 0.000 0.764 245 L CB -0.190 41.919 42.059 0.082 0.000 0.900 245 L HN 0.431 nan 8.230 nan 0.000 0.436 246 D N -1.018 119.463 120.400 0.135 0.000 2.144 246 D HA -0.098 4.552 4.640 0.017 0.000 0.207 246 D C 2.073 178.456 176.300 0.138 0.000 0.970 246 D CA 1.486 55.570 54.000 0.140 0.000 0.853 246 D CB -0.120 40.740 40.800 0.100 0.000 1.007 246 D HN 0.181 nan 8.370 nan 0.000 0.469 247 T N 1.864 116.485 114.554 0.111 0.000 2.680 247 T HA -0.189 4.172 4.350 0.017 0.000 0.268 247 T C 2.174 176.950 174.700 0.127 0.000 1.033 247 T CA 0.963 63.123 62.100 0.101 0.000 1.152 247 T CB -0.291 68.632 68.868 0.092 0.000 0.859 247 T HN 0.159 nan 8.240 nan 0.000 0.452 248 I N -0.376 120.289 120.570 0.159 0.000 2.353 248 I HA -0.144 4.036 4.170 0.017 0.000 0.248 248 I C 2.515 178.752 176.117 0.201 0.000 1.119 248 I CA 1.207 62.617 61.300 0.183 0.000 1.417 248 I CB -0.407 37.713 38.000 0.200 0.000 1.078 248 I HN 0.424 nan 8.210 nan 0.000 0.421 249 H N 1.149 120.276 119.070 0.096 0.000 2.353 249 H HA -0.150 4.415 4.556 0.016 0.000 0.300 249 H C 2.256 177.665 175.328 0.135 0.000 1.090 249 H CA 1.428 57.542 56.048 0.110 0.000 1.327 249 H CB 0.350 30.160 29.762 0.079 0.000 1.383 249 H HN 0.339 nan 8.280 nan 0.000 0.508 250 A N 0.914 123.760 122.820 0.044 0.000 1.877 250 A HA -0.202 4.128 4.320 0.017 0.000 0.216 250 A C 2.278 179.842 177.584 -0.033 0.000 1.186 250 A CA 1.810 53.820 52.037 -0.046 0.000 0.620 250 A CB -0.488 18.518 19.000 0.009 0.000 0.822 250 A HN 0.508 nan 8.150 nan 0.000 0.443 251 E N -0.819 119.400 120.200 0.032 0.000 2.110 251 E HA -0.169 4.191 4.350 0.017 0.000 0.193 251 E C 1.590 178.202 176.600 0.020 0.000 0.988 251 E CA 1.246 57.662 56.400 0.025 0.000 0.804 251 E CB -0.497 29.238 29.700 0.059 0.000 0.745 251 E HN 0.522 nan 8.360 nan 0.000 0.458 252 F N 0.993 120.887 119.950 -0.094 0.000 2.095 252 F HA -0.211 4.296 4.527 -0.033 0.000 0.298 252 F C 2.095 177.788 175.800 -0.178 0.000 1.104 252 F CA 1.698 59.622 58.000 -0.128 0.000 1.232 252 F CB -0.225 38.719 39.000 -0.093 0.000 0.987 252 F HN 0.061 nan 8.300 nan 0.000 0.475 253 Q N 0.333 120.019 119.800 -0.190 0.000 2.079 253 Q HA -0.099 4.252 4.340 0.017 0.000 0.200 253 Q C 2.532 178.392 176.000 -0.234 0.000 0.974 253 Q CA 1.527 57.169 55.803 -0.268 0.000 0.840 253 Q CB -1.246 27.345 28.738 -0.244 0.000 0.898 253 Q HN 0.512 nan 8.270 nan 0.000 0.430 254 A N 0.439 123.159 122.820 -0.168 0.000 1.972 254 A HA -0.124 4.207 4.320 0.017 0.000 0.219 254 A C 2.406 179.898 177.584 -0.153 0.000 1.169 254 A CA 1.730 53.689 52.037 -0.130 0.000 0.635 254 A CB -0.346 18.604 19.000 -0.084 0.000 0.810 254 A HN 0.300 nan 8.150 nan 0.000 0.446 255 S N -0.359 115.220 115.700 -0.201 0.000 2.414 255 S HA 0.034 4.514 4.470 0.017 0.000 0.227 255 S C 1.738 176.179 174.600 -0.264 0.000 1.022 255 S CA 0.993 59.066 58.200 -0.210 0.000 0.958 255 S CB -0.331 62.742 63.200 -0.213 0.000 0.797 255 S HN 0.524 nan 8.310 nan 0.000 0.493 256 L N 1.276 122.277 121.223 -0.370 0.000 2.093 256 L HA -0.078 4.272 4.340 0.017 0.000 0.208 256 L C 2.763 179.510 176.870 -0.206 0.000 1.085 256 L CA 1.147 55.783 54.840 -0.340 0.000 0.755 256 L CB -0.681 41.114 42.059 -0.441 0.000 0.904 256 L HN 0.302 nan 8.230 nan 0.000 0.435 257 A N -0.242 122.472 122.820 -0.176 0.000 1.972 257 A HA -0.223 4.108 4.320 0.017 0.000 0.219 257 A C 1.866 179.390 177.584 -0.101 0.000 1.169 257 A CA 1.869 53.835 52.037 -0.118 0.000 0.635 257 A CB -0.461 18.479 19.000 -0.100 0.000 0.810 257 A HN 0.353 nan 8.150 nan 0.000 0.446 258 D N -1.319 119.015 120.400 -0.110 0.000 2.348 258 D HA 0.144 4.794 4.640 0.017 0.000 0.216 258 D C 1.424 177.670 176.300 -0.090 0.000 0.970 258 D CA 1.353 55.299 54.000 -0.090 0.000 0.889 258 D CB -0.034 40.713 40.800 -0.088 0.000 0.912 258 D HN 0.662 nan 8.370 nan 0.000 0.524 259 G N 0.902 109.637 108.800 -0.109 0.000 2.148 259 G HA2 -0.198 3.773 3.960 0.017 0.000 0.203 259 G HA3 -0.198 3.773 3.960 0.017 0.000 0.203 259 G C -0.343 174.487 174.900 -0.117 0.000 0.993 259 G CA -0.334 44.705 45.100 -0.101 0.000 0.661 259 G HN 0.153 nan 8.290 nan 0.000 0.518 260 D N 1.737 122.049 120.400 -0.147 0.000 2.424 260 D HA 0.438 5.088 4.640 0.017 0.000 0.244 260 D C 1.322 177.509 176.300 -0.188 0.000 1.134 260 D CA 0.813 54.718 54.000 -0.160 0.000 0.881 260 D CB 1.301 41.995 40.800 -0.176 0.000 1.191 260 D HN 0.590 nan 8.370 nan 0.000 0.445 261 S N 2.354 117.955 115.700 -0.166 0.000 2.563 261 S HA 0.069 4.549 4.470 0.017 0.000 0.284 261 S C -1.778 172.682 174.600 -0.234 0.000 1.331 261 S CA -0.959 57.133 58.200 -0.180 0.000 1.047 261 S CB 1.050 64.147 63.200 -0.172 0.000 0.859 261 S HN 0.197 nan 8.310 nan 0.000 0.514 262 P HA -0.107 nan 4.420 nan 0.000 0.218 262 P C 1.330 178.503 177.300 -0.212 0.000 1.148 262 P CA 1.114 64.093 63.100 -0.202 0.000 0.822 262 P CB -0.007 31.665 31.700 -0.045 0.000 0.784 263 Q N -0.958 118.579 119.800 -0.439 0.000 2.045 263 Q HA -0.200 4.151 4.340 0.017 0.000 0.206 263 Q C 2.413 178.156 176.000 -0.428 0.000 0.991 263 Q CA 1.809 57.081 55.803 -0.885 0.000 0.851 263 Q CB -1.761 26.165 28.738 -1.354 0.000 0.911 263 Q HN 0.249 nan 8.270 nan 0.000 0.418 264 C N 0.152 119.284 119.300 -0.280 0.000 2.413 264 C HA -0.072 4.398 4.460 0.017 0.000 0.277 264 C C 2.711 177.639 174.990 -0.103 0.000 1.265 264 C CA 0.840 59.776 59.018 -0.138 0.000 1.752 264 C CB -1.245 26.417 27.740 -0.131 0.000 1.998 264 C HN 0.589 nan 8.230 nan 0.000 0.489 265 A N 0.302 123.036 122.820 -0.142 0.000 1.902 265 A HA -0.041 4.289 4.320 0.017 0.000 0.217 265 A C 2.172 179.785 177.584 0.047 0.000 1.181 265 A CA 1.722 53.685 52.037 -0.124 0.000 0.623 265 A CB -0.682 18.081 19.000 -0.395 0.000 0.818 265 A HN 0.654 nan 8.150 nan 0.000 0.443 266 L N -0.420 120.868 121.223 0.108 0.000 2.042 266 L HA -0.219 4.131 4.340 0.017 0.000 0.210 266 L C 2.496 179.372 176.870 0.011 0.000 1.076 266 L CA 1.422 56.317 54.840 0.092 0.000 0.749 266 L CB -0.586 41.545 42.059 0.120 0.000 0.893 266 L HN 0.385 nan 8.230 nan 0.000 0.432 267 I N -0.703 119.891 120.570 0.040 0.000 2.286 267 I HA -0.273 3.907 4.170 0.017 0.000 0.248 267 I C 2.699 178.792 176.117 -0.040 0.000 1.115 267 I CA 1.017 62.322 61.300 0.008 0.000 1.392 267 I CB -0.360 37.670 38.000 0.050 0.000 1.065 267 I HN 0.406 nan 8.210 nan 0.000 0.418 268 Q N 0.606 120.385 119.800 -0.035 0.000 2.084 268 Q HA -0.147 4.203 4.340 0.017 0.000 0.202 268 Q C 2.320 178.297 176.000 -0.038 0.000 0.978 268 Q CA 1.512 57.294 55.803 -0.036 0.000 0.844 268 Q CB -0.389 28.323 28.738 -0.043 0.000 0.898 268 Q HN 0.558 nan 8.270 nan 0.000 0.426 269 I N 1.248 121.788 120.570 -0.050 0.000 2.151 269 I HA -0.323 3.857 4.170 0.017 0.000 0.243 269 I C 2.562 178.556 176.117 -0.206 0.000 1.080 269 I CA 1.914 63.164 61.300 -0.083 0.000 1.339 269 I CB -0.681 37.252 38.000 -0.112 0.000 1.039 269 I HN 0.312 nan 8.210 nan 0.000 0.409 270 T N -1.551 112.801 114.554 -0.336 0.000 2.867 270 T HA -0.164 4.196 4.350 0.017 0.000 0.268 270 T C 1.772 176.440 174.700 -0.054 0.000 1.057 270 T CA 1.103 62.970 62.100 -0.388 0.000 1.136 270 T CB -0.259 68.427 68.868 -0.304 0.000 0.874 270 T HN 0.325 nan 8.240 nan 0.000 0.466 271 K N 0.063 120.445 120.400 -0.030 0.000 2.361 271 K HA 0.252 4.582 4.320 0.017 0.000 0.196 271 K C 2.515 179.141 176.600 0.043 0.000 1.039 271 K CA 0.264 56.563 56.287 0.019 0.000 1.001 271 K CB 0.227 32.728 32.500 0.003 0.000 0.795 271 K HN 0.292 nan 8.250 nan 0.000 0.495 272 R N -0.082 120.447 120.500 0.048 0.000 2.257 272 R HA 0.144 4.495 4.340 0.017 0.000 0.195 272 R C -0.049 176.310 176.300 0.098 0.000 0.921 272 R CA 0.023 56.158 56.100 0.057 0.000 1.069 272 R CB 0.872 31.192 30.300 0.033 0.000 1.115 272 R HN -0.139 nan 8.270 nan 0.000 0.571 273 V N 3.870 123.881 119.914 0.162 0.000 2.389 273 V HA 0.115 4.245 4.120 0.017 0.000 0.264 273 V C -1.764 174.481 176.094 0.252 0.000 1.049 273 V CA -1.189 61.246 62.300 0.225 0.000 0.932 273 V CB 1.295 33.323 31.823 0.342 0.000 1.011 273 V HN 0.045 nan 8.190 nan 0.000 0.475 274 P HA -0.131 nan 4.420 nan 0.000 0.222 274 P C 1.732 179.062 177.300 0.049 0.000 1.147 274 P CA 0.586 63.739 63.100 0.088 0.000 0.790 274 P CB 0.243 31.972 31.700 0.048 0.000 0.780 275 I N -1.090 119.463 120.570 -0.029 0.000 2.248 275 I HA -0.235 3.946 4.170 0.017 0.000 0.248 275 I C 1.582 177.567 176.117 -0.219 0.000 1.107 275 I CA 1.563 62.746 61.300 -0.195 0.000 1.373 275 I CB -0.856 36.910 38.000 -0.389 0.000 1.055 275 I HN -0.187 nan 8.210 nan 0.000 0.418 276 F N -0.149 119.815 119.950 0.024 0.000 2.748 276 F HA -0.000 4.566 4.527 0.066 0.000 0.299 276 F C 2.123 177.940 175.800 0.027 0.000 1.154 276 F CA 0.496 58.512 58.000 0.026 0.000 1.446 276 F CB -0.510 38.509 39.000 0.031 0.000 1.112 276 F HN 0.141 nan 8.300 nan 0.000 0.584 277 Q N -0.577 119.320 119.800 0.161 0.000 2.360 277 Q HA 0.003 4.353 4.340 0.017 0.000 0.202 277 Q C 0.602 176.635 176.000 0.056 0.000 0.915 277 Q CA 0.521 56.387 55.803 0.105 0.000 0.943 277 Q CB 0.201 28.990 28.738 0.085 0.000 1.064 277 Q HN 0.202 nan 8.270 nan 0.000 0.511 278 D N -1.420 118.996 120.400 0.028 0.000 2.502 278 D HA 0.113 4.764 4.640 0.017 0.000 0.232 278 D C -0.609 175.679 176.300 -0.020 0.000 1.137 278 D CA 0.258 54.256 54.000 -0.003 0.000 0.827 278 D CB 1.423 42.210 40.800 -0.021 0.000 1.141 278 D HN -0.096 nan 8.370 nan 0.000 0.517 279 V N 3.205 123.105 119.914 -0.024 0.000 2.448 279 V HA 0.384 4.514 4.120 0.017 0.000 0.295 279 V C -2.249 173.850 176.094 0.009 0.000 1.025 279 V CA -1.597 60.684 62.300 -0.031 0.000 0.859 279 V CB 2.245 34.018 31.823 -0.084 0.000 0.988 279 V HN -0.120 nan 8.190 nan 0.000 0.431 280 P HA 0.372 nan 4.420 nan 0.000 0.276 280 P C -2.815 174.493 177.300 0.014 0.000 1.252 280 P CA -2.031 61.071 63.100 0.003 0.000 0.802 280 P CB -0.253 31.431 31.700 -0.027 0.000 1.035 281 P HA 0.127 nan 4.420 nan 0.000 0.264 281 P C -2.263 175.018 177.300 -0.033 0.000 1.193 281 P CA -0.851 62.260 63.100 0.018 0.000 0.763 281 P CB -1.141 30.577 31.700 0.029 0.000 0.810 282 P HA 0.127 nan 4.420 nan 0.000 0.271 282 P C -0.408 176.821 177.300 -0.117 0.000 1.218 282 P CA -0.037 63.030 63.100 -0.056 0.000 0.780 282 P CB 0.363 32.044 31.700 -0.031 0.000 0.901 283 I N 3.187 123.687 120.570 -0.116 0.000 2.474 283 I HA 0.191 4.371 4.170 0.017 0.000 0.287 283 I C 0.772 176.783 176.117 -0.177 0.000 1.048 283 I CA 0.066 61.253 61.300 -0.187 0.000 1.383 283 I CB -0.209 37.667 38.000 -0.207 0.000 1.412 283 I HN 0.208 nan 8.210 nan 0.000 0.531 284 I N 5.654 126.098 120.570 -0.211 0.000 2.476 284 I HA 0.206 4.386 4.170 0.017 0.000 0.281 284 I C -0.447 175.658 176.117 -0.019 0.000 1.040 284 I CA -0.640 60.622 61.300 -0.063 0.000 1.094 284 I CB 0.705 38.699 38.000 -0.011 0.000 1.219 284 I HN 0.434 nan 8.210 nan 0.000 0.450 285 H N 7.356 126.478 119.070 0.087 0.000 2.819 285 H HA 0.417 4.985 4.556 0.019 0.000 0.303 285 H C -0.126 175.264 175.328 0.104 0.000 1.058 285 H CA 0.361 56.461 56.048 0.087 0.000 1.471 285 H CB 1.146 30.940 29.762 0.053 0.000 1.480 285 H HN 0.559 nan 8.280 nan 0.000 0.517 286 I N -0.439 120.254 120.570 0.206 0.000 3.145 286 I HA 0.438 4.618 4.170 0.017 0.000 0.313 286 I C 0.697 176.877 176.117 0.104 0.000 1.122 286 I CA -1.277 60.106 61.300 0.138 0.000 0.987 286 I CB 2.473 40.538 38.000 0.108 0.000 1.236 286 I HN 0.263 nan 8.210 nan 0.000 0.453 287 R N 1.169 121.707 120.500 0.062 0.000 2.051 287 R HA 0.145 4.495 4.340 0.017 0.000 0.225 287 R C 0.488 176.808 176.300 0.033 0.000 1.155 287 R CA 1.570 57.697 56.100 0.044 0.000 0.945 287 R CB -0.223 30.093 30.300 0.027 0.000 0.840 287 R HN 0.895 nan 8.270 nan 0.000 0.432 288 S N -1.244 114.463 115.700 0.013 0.000 2.651 288 S HA 0.262 4.742 4.470 0.017 0.000 0.279 288 S C 0.338 174.921 174.600 -0.029 0.000 1.148 288 S CA -1.001 57.200 58.200 0.001 0.000 0.837 288 S CB 2.406 65.605 63.200 -0.001 0.000 1.138 288 S HN 0.290 nan 8.310 nan 0.000 0.478 289 R N 0.300 120.781 120.500 -0.032 0.000 2.193 289 R HA -0.006 4.344 4.340 0.017 0.000 0.229 289 R C 1.864 178.110 176.300 -0.089 0.000 1.110 289 R CA 1.870 57.930 56.100 -0.067 0.000 0.988 289 R CB -1.278 29.000 30.300 -0.036 0.000 0.871 289 R HN 0.841 nan 8.270 nan 0.000 0.458 290 G N 0.666 109.431 108.800 -0.058 0.000 2.450 290 G HA2 -0.252 3.719 3.960 0.017 0.000 0.220 290 G HA3 -0.252 3.719 3.960 0.017 0.000 0.220 290 G C 0.750 175.606 174.900 -0.073 0.000 1.130 290 G CA 0.896 45.963 45.100 -0.056 0.000 0.760 290 G HN 0.370 nan 8.290 nan 0.000 0.557 291 D N 0.455 120.807 120.400 -0.081 0.000 2.263 291 D HA -0.034 4.616 4.640 0.017 0.000 0.208 291 D C 1.240 177.451 176.300 -0.149 0.000 0.971 291 D CA 0.340 54.288 54.000 -0.086 0.000 0.867 291 D CB -0.004 40.759 40.800 -0.060 0.000 0.929 291 D HN 0.329 nan 8.370 nan 0.000 0.492 292 I N 1.787 122.211 120.570 -0.243 0.000 2.529 292 I HA 0.114 4.295 4.170 0.017 0.000 0.284 292 I C -2.016 173.997 176.117 -0.174 0.000 1.082 292 I CA -1.981 59.109 61.300 -0.350 0.000 1.406 292 I CB 0.736 38.418 38.000 -0.531 0.000 1.405 292 I HN -0.305 nan 8.210 nan 0.000 0.548 293 P HA 0.087 nan 4.420 nan 0.000 0.267 293 P C 0.316 177.599 177.300 -0.028 0.000 1.200 293 P CA -0.112 62.965 63.100 -0.039 0.000 0.772 293 P CB 0.525 32.230 31.700 0.008 0.000 0.855 294 R N 2.360 122.856 120.500 -0.007 0.000 2.096 294 R HA -0.196 4.154 4.340 0.017 0.000 0.240 294 R C 2.054 178.362 176.300 0.013 0.000 1.139 294 R CA 2.024 58.124 56.100 0.000 0.000 0.952 294 R CB -1.128 29.179 30.300 0.012 0.000 0.854 294 R HN 0.528 nan 8.270 nan 0.000 0.436 295 A N 0.416 123.256 122.820 0.034 0.000 2.024 295 A HA -0.186 4.144 4.320 0.017 0.000 0.220 295 A C 2.226 179.831 177.584 0.035 0.000 1.164 295 A CA 1.456 53.522 52.037 0.049 0.000 0.643 295 A CB -0.607 18.443 19.000 0.082 0.000 0.806 295 A HN 0.474 nan 8.150 nan 0.000 0.451 296 C N -0.879 118.435 119.300 0.024 0.000 2.563 296 C HA 0.031 4.501 4.460 0.017 0.000 0.268 296 C C 2.608 177.599 174.990 0.003 0.000 1.365 296 C CA 0.357 59.386 59.018 0.018 0.000 1.754 296 C CB -0.766 26.993 27.740 0.031 0.000 1.932 296 C HN 0.580 nan 8.230 nan 0.000 0.536 297 Q N 1.957 121.751 119.800 -0.011 0.000 2.152 297 Q HA -0.202 4.149 4.340 0.017 0.000 0.206 297 Q C 2.035 178.035 176.000 -0.001 0.000 0.985 297 Q CA 1.492 57.286 55.803 -0.015 0.000 0.863 297 Q CB -0.365 28.364 28.738 -0.016 0.000 0.904 297 Q HN 0.776 nan 8.270 nan 0.000 0.422 298 K N -0.575 119.825 120.400 0.001 0.000 2.439 298 K HA 0.095 4.426 4.320 0.017 0.000 0.197 298 K C 1.372 177.967 176.600 -0.008 0.000 1.041 298 K CA 0.847 57.133 56.287 -0.001 0.000 0.970 298 K CB 0.232 32.732 32.500 0.001 0.000 0.773 298 K HN -0.132 nan 8.250 nan 0.000 0.479 299 S N 0.840 116.535 115.700 -0.010 0.000 2.568 299 S HA 0.253 4.734 4.470 0.017 0.000 0.232 299 S C 0.027 174.627 174.600 0.001 0.000 0.975 299 S CA -0.538 57.642 58.200 -0.033 0.000 0.949 299 S CB 0.063 63.223 63.200 -0.067 0.000 0.829 299 S HN 0.141 nan 8.310 nan 0.000 0.479 300 L N 2.341 123.590 121.223 0.044 0.000 2.326 300 L HA 0.541 4.892 4.340 0.017 0.000 0.278 300 L C 0.523 177.456 176.870 0.105 0.000 1.092 300 L CA -0.194 54.708 54.840 0.103 0.000 0.810 300 L CB 0.550 42.672 42.059 0.105 0.000 1.153 300 L HN -0.005 nan 8.230 nan 0.000 0.439 301 R N 2.478 123.086 120.500 0.179 0.000 2.668 301 R HA 0.423 4.773 4.340 0.017 0.000 0.272 301 R C -2.732 173.723 176.300 0.257 0.000 1.019 301 R CA -1.962 54.263 56.100 0.208 0.000 0.894 301 R CB 2.510 32.957 30.300 0.245 0.000 1.228 301 R HN 0.259 nan 8.270 nan 0.000 0.460 302 P HA 0.075 nan 4.420 nan 0.000 0.268 302 P C -0.937 176.398 177.300 0.059 0.000 1.204 302 P CA -0.052 63.108 63.100 0.100 0.000 0.768 302 P CB 0.661 32.398 31.700 0.062 0.000 0.842 303 A N 5.216 127.972 122.820 -0.107 0.000 2.331 303 A HA 0.591 4.921 4.320 0.017 0.000 0.283 303 A C -1.765 175.609 177.584 -0.350 0.000 1.142 303 A CA -1.114 50.647 52.037 -0.460 0.000 0.812 303 A CB -0.598 18.089 19.000 -0.522 0.000 1.074 303 A HN 0.444 nan 8.150 nan 0.000 0.497 304 P HA 0.466 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 -1.663 61.293 63.100 -0.240 0.000 0.801 304 P CB -0.448 31.156 31.700 -0.160 0.000 1.127 305 P HA 0.028 nan 4.420 nan 0.000 0.265 305 P C -0.186 177.022 177.300 -0.153 0.000 1.193 305 P CA 0.514 63.533 63.100 -0.134 0.000 0.765 305 P CB -0.176 31.475 31.700 -0.081 0.000 0.823 306 S N 1.191 116.803 115.700 -0.146 0.000 3.608 306 S HA -0.116 4.364 4.470 0.017 0.000 0.382 306 S C -1.882 172.615 174.600 -0.172 0.000 0.945 306 S CA -0.116 58.009 58.200 -0.126 0.000 1.256 306 S CB -1.990 61.166 63.200 -0.072 0.000 0.913 306 S HN 0.548 nan 8.310 nan 0.000 0.518 307 P HA 0.303 nan 4.420 nan 0.000 0.271 307 P C -0.283 176.927 177.300 -0.150 0.000 1.220 307 P CA 0.029 62.829 63.100 -0.499 0.000 0.768 307 P CB 0.640 31.779 31.700 -0.935 0.000 0.848 308 K N 3.347 123.792 120.400 0.075 0.000 2.182 308 K HA 0.351 4.682 4.320 0.017 0.000 0.262 308 K C 1.537 178.294 176.600 0.262 0.000 0.957 308 K CA -1.008 55.373 56.287 0.157 0.000 0.842 308 K CB 1.543 34.123 32.500 0.133 0.000 1.099 308 K HN 0.374 nan 8.250 nan 0.000 0.438 309 I N 1.095 121.782 120.570 0.195 0.000 2.226 309 I HA -0.275 3.905 4.170 0.017 0.000 0.245 309 I C 1.639 177.826 176.117 0.116 0.000 1.100 309 I CA 1.456 62.863 61.300 0.179 0.000 1.374 309 I CB -0.119 38.011 38.000 0.217 0.000 1.057 309 I HN 0.661 nan 8.210 nan 0.000 0.413 310 D N 0.954 121.428 120.400 0.122 0.000 2.378 310 D HA -0.151 4.499 4.640 0.017 0.000 0.227 310 D C 1.646 177.980 176.300 0.056 0.000 1.012 310 D CA 0.476 54.518 54.000 0.070 0.000 0.905 310 D CB -0.103 40.752 40.800 0.090 0.000 0.895 310 D HN 0.312 nan 8.370 nan 0.000 0.532 311 R N -0.410 120.148 120.500 0.096 0.000 2.397 311 R HA 0.207 4.557 4.340 0.017 0.000 0.241 311 R C 1.162 177.424 176.300 -0.063 0.000 0.914 311 R CA 0.599 56.742 56.100 0.072 0.000 1.071 311 R CB 0.970 31.381 30.300 0.185 0.000 1.116 311 R HN 0.414 nan 8.270 nan 0.000 0.524 312 G N 0.127 108.870 108.800 -0.096 0.000 2.211 312 G HA2 -0.196 3.775 3.960 0.017 0.000 0.201 312 G HA3 -0.196 3.775 3.960 0.017 0.000 0.201 312 G C -0.522 174.175 174.900 -0.339 0.000 0.997 312 G CA -0.587 44.356 45.100 -0.262 0.000 0.652 312 G HN 0.246 nan 8.290 nan 0.000 0.500 313 W N 1.352 122.626 121.300 -0.044 0.000 2.507 313 W HA 0.546 5.226 4.660 0.033 0.000 0.334 313 W C 1.297 177.779 176.519 -0.063 0.000 1.165 313 W CA -0.521 56.793 57.345 -0.052 0.000 1.460 313 W CB 1.009 30.446 29.460 -0.039 0.000 1.404 313 W HN -0.024 nan 8.180 nan 0.000 0.435 314 V N 2.961 122.919 119.914 0.074 0.000 2.302 314 V HA -0.138 3.992 4.120 0.017 0.000 0.243 314 V C 1.053 177.141 176.094 -0.011 0.000 1.036 314 V CA 1.267 63.568 62.300 0.002 0.000 1.020 314 V CB -0.751 31.034 31.823 -0.062 0.000 0.657 314 V HN 0.745 nan 8.190 nan 0.000 0.453 315 C N -1.931 117.325 119.300 -0.073 0.000 3.295 315 C HA 0.714 5.184 4.460 0.017 0.000 0.341 315 C C -1.125 173.685 174.990 -0.300 0.000 1.418 315 C CA -1.411 57.477 59.018 -0.217 0.000 1.240 315 C CB 0.936 28.445 27.740 -0.385 0.000 1.562 315 C HN 0.195 nan 8.230 nan 0.000 0.457 316 L N 1.287 122.288 121.223 -0.370 0.000 2.343 316 L HA 0.539 4.889 4.340 0.017 0.000 0.278 316 L C -1.157 175.495 176.870 -0.365 0.000 0.996 316 L CA -0.149 54.519 54.840 -0.287 0.000 0.831 316 L CB 1.116 43.072 42.059 -0.171 0.000 1.232 316 L HN 0.569 nan 8.230 nan 0.000 0.413 317 F N 2.804 122.747 119.950 -0.012 0.000 2.413 317 F HA 0.296 4.832 4.527 0.014 0.000 0.359 317 F C 0.629 176.402 175.800 -0.045 0.000 1.122 317 F CA -0.432 57.553 58.000 -0.025 0.000 1.160 317 F CB 0.735 39.739 39.000 0.007 0.000 1.146 317 F HN 0.311 nan 8.300 nan 0.000 0.514 318 K N 5.409 125.843 120.400 0.057 0.000 2.263 318 K HA 0.534 4.864 4.320 0.017 0.000 0.272 318 K C -0.592 176.067 176.600 0.099 0.000 1.033 318 K CA -0.375 55.918 56.287 0.010 0.000 0.884 318 K CB 0.665 33.060 32.500 -0.175 0.000 1.107 318 K HN 0.629 nan 8.250 nan 0.000 0.460 319 M N 2.413 122.073 119.600 0.099 0.000 2.513 319 M HA 0.199 4.689 4.480 0.017 0.000 0.291 319 M C 0.938 177.293 176.300 0.092 0.000 1.190 319 M CA -0.308 55.049 55.300 0.094 0.000 0.960 319 M CB 1.289 33.928 32.600 0.066 0.000 1.517 319 M HN 0.525 nan 8.290 nan 0.000 0.499 320 Q N 0.353 120.197 119.800 0.073 0.000 2.472 320 Q HA -0.111 4.239 4.340 0.017 0.000 0.208 320 Q C 0.312 176.339 176.000 0.045 0.000 0.958 320 Q CA 0.820 56.659 55.803 0.061 0.000 0.932 320 Q CB -0.079 28.686 28.738 0.045 0.000 1.007 320 Q HN 0.691 nan 8.270 nan 0.000 0.508 321 D N -1.984 118.440 120.400 0.041 0.000 2.328 321 D HA 0.096 4.746 4.640 0.017 0.000 0.226 321 D C 1.128 177.448 176.300 0.033 0.000 1.066 321 D CA 0.670 54.689 54.000 0.032 0.000 0.861 321 D CB 0.290 41.105 40.800 0.026 0.000 0.912 321 D HN 0.167 nan 8.370 nan 0.000 0.521 322 G N -0.288 108.539 108.800 0.043 0.000 2.299 322 G HA2 -0.309 3.661 3.960 0.017 0.000 0.237 322 G HA3 -0.309 3.661 3.960 0.017 0.000 0.237 322 G C 0.279 175.200 174.900 0.036 0.000 1.027 322 G CA -0.099 45.026 45.100 0.040 0.000 0.619 322 G HN 0.293 nan 8.290 nan 0.000 0.513 323 K N 2.285 122.707 120.400 0.036 0.000 2.416 323 K HA 0.548 4.878 4.320 0.017 0.000 0.283 323 K C 0.304 176.931 176.600 0.045 0.000 1.037 323 K CA 0.495 56.803 56.287 0.036 0.000 0.995 323 K CB 0.765 33.287 32.500 0.037 0.000 0.938 323 K HN 0.234 nan 8.250 nan 0.000 0.475 324 T N 3.935 118.510 114.554 0.034 0.000 2.794 324 T HA 0.523 4.883 4.350 0.017 0.000 0.280 324 T C -0.286 174.452 174.700 0.063 0.000 0.987 324 T CA -0.695 61.428 62.100 0.038 0.000 0.993 324 T CB 0.603 69.466 68.868 -0.008 0.000 0.939 324 T HN 0.226 nan 8.240 nan 0.000 0.449 325 L N 2.584 123.881 121.223 0.123 0.000 2.376 325 L HA 0.588 4.939 4.340 0.017 0.000 0.275 325 L C 0.823 177.828 176.870 0.225 0.000 0.987 325 L CA -1.025 53.918 54.840 0.171 0.000 0.828 325 L CB 1.744 43.916 42.059 0.189 0.000 1.249 325 L HN 0.766 nan 8.230 nan 0.000 0.409 326 G N 2.574 111.522 108.800 0.247 0.000 2.444 326 G HA2 0.397 4.367 3.960 0.017 0.000 0.268 326 G HA3 0.397 4.367 3.960 0.017 0.000 0.268 326 G C -0.830 174.285 174.900 0.358 0.000 1.203 326 G CA -0.449 44.860 45.100 0.349 0.000 0.835 326 G HN 0.408 nan 8.290 nan 0.000 0.543 327 L N 1.488 122.854 121.223 0.239 0.000 2.295 327 L HA 0.524 4.874 4.340 0.017 0.000 0.288 327 L C 0.176 177.026 176.870 -0.034 0.000 1.079 327 L CA -0.711 54.216 54.840 0.144 0.000 0.830 327 L CB 0.684 42.833 42.059 0.149 0.000 1.200 327 L HN 0.411 nan 8.230 nan 0.000 0.438 328 K N 5.247 125.526 120.400 -0.201 0.000 2.274 328 K HA 0.629 4.959 4.320 0.017 0.000 0.262 328 K C -0.911 175.446 176.600 -0.405 0.000 0.961 328 K CA -0.325 55.633 56.287 -0.548 0.000 0.833 328 K CB 0.889 32.860 32.500 -0.881 0.000 1.102 328 K HN 0.634 nan 8.250 nan 0.000 0.436 329 I N 0.000 120.315 120.570 -0.425 0.000 2.984 329 I HA 0.000 4.180 4.170 0.017 0.000 0.288 329 I CA 0.000 61.095 61.300 -0.341 0.000 1.566 329 I CB 0.000 37.773 38.000 -0.379 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494