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 3ikn_1_C DATA FIRST_RESID 204 DATA SEQUENCE VASLRQQVEA LQGQVQHLQA AFSQYKKVEL FPNGQSVGEK IFKTAGFVKP DATA SEQUENCE FTEAQLLcTQ AGGQLASPRS AAENAALQQL VVAKNEAAFL SMTDSKTEGK DATA SEQUENCE FTYPTGESLV YSNWAPGEPN DDGGSEDcVE IFTNGKWNDR AcGEKRLVVc DATA SEQUENCE EF 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 204 V HA 0.000 nan 4.120 nan 0.000 0.244 204 V C 0.000 176.092 176.094 -0.003 0.000 1.182 204 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 204 V CB 0.000 31.822 31.823 -0.003 0.000 1.184 205 A N 0.988 123.806 122.820 -0.003 0.000 2.015 205 A HA -0.102 4.219 4.320 0.002 0.000 0.219 205 A C 2.256 179.838 177.584 -0.003 0.000 1.163 205 A CA 2.688 54.723 52.037 -0.003 0.000 0.646 205 A CB -0.620 18.379 19.000 -0.003 0.000 0.806 205 A HN 1.035 nan 8.150 nan 0.000 0.448 206 S N -0.260 115.438 115.700 -0.003 0.000 2.357 206 S HA -0.104 4.368 4.470 0.002 0.000 0.221 206 S C 1.832 176.429 174.600 -0.004 0.000 1.031 206 S CA 1.239 59.437 58.200 -0.004 0.000 0.982 206 S CB -0.673 62.524 63.200 -0.004 0.000 0.853 206 S HN 0.387 nan 8.310 nan 0.000 0.458 207 L N 1.925 123.145 121.223 -0.004 0.000 2.083 207 L HA 0.071 4.412 4.340 0.002 0.000 0.209 207 L C 2.756 179.623 176.870 -0.004 0.000 1.083 207 L CA 1.562 56.400 54.840 -0.004 0.000 0.752 207 L CB -0.715 41.342 42.059 -0.004 0.000 0.899 207 L HN 0.210 nan 8.230 nan 0.000 0.433 208 R N -0.488 120.011 120.500 -0.003 0.000 2.096 208 R HA -0.206 4.135 4.340 0.002 0.000 0.235 208 R C 2.254 178.552 176.300 -0.003 0.000 1.127 208 R CA 1.945 58.044 56.100 -0.003 0.000 0.968 208 R CB -0.300 29.998 30.300 -0.002 0.000 0.861 208 R HN 0.652 nan 8.270 nan 0.000 0.440 209 Q N 0.096 119.894 119.800 -0.003 0.000 2.123 209 Q HA -0.140 4.201 4.340 0.002 0.000 0.199 209 Q C 1.892 177.889 176.000 -0.005 0.000 0.966 209 Q CA 1.235 57.036 55.803 -0.004 0.000 0.845 209 Q CB 0.125 28.860 28.738 -0.004 0.000 0.907 209 Q HN 0.404 nan 8.270 nan 0.000 0.439 210 Q N -0.538 119.259 119.800 -0.005 0.000 2.167 210 Q HA -0.109 4.233 4.340 0.002 0.000 0.202 210 Q C 2.106 178.103 176.000 -0.005 0.000 0.970 210 Q CA 1.426 57.225 55.803 -0.006 0.000 0.855 210 Q CB 0.223 28.957 28.738 -0.006 0.000 0.911 210 Q HN 0.248 nan 8.270 nan 0.000 0.438 211 V N 0.907 120.819 119.914 -0.004 0.000 2.358 211 V HA -0.252 3.869 4.120 0.002 0.000 0.246 211 V C 2.119 178.212 176.094 -0.002 0.000 1.047 211 V CA 2.005 64.304 62.300 -0.003 0.000 1.035 211 V CB -0.447 31.375 31.823 -0.003 0.000 0.658 211 V HN 0.400 nan 8.190 nan 0.000 0.452 212 E N 0.185 120.384 120.200 -0.002 0.000 2.153 212 E HA -0.208 4.143 4.350 0.002 0.000 0.194 212 E C 2.196 178.796 176.600 -0.000 0.000 0.988 212 E CA 1.263 57.663 56.400 -0.000 0.000 0.811 212 E CB -0.182 29.518 29.700 -0.001 0.000 0.746 212 E HN 0.578 nan 8.360 nan 0.000 0.466 213 A N 0.908 123.726 122.820 -0.003 0.000 1.873 213 A HA -0.151 4.171 4.320 0.002 0.000 0.215 213 A C 2.116 179.698 177.584 -0.003 0.000 1.186 213 A CA 1.200 53.233 52.037 -0.006 0.000 0.616 213 A CB -0.663 18.331 19.000 -0.009 0.000 0.823 213 A HN 0.377 nan 8.150 nan 0.000 0.442 214 L N -0.070 121.152 121.223 -0.003 0.000 2.046 214 L HA -0.205 4.136 4.340 0.002 0.000 0.208 214 L C 2.464 179.337 176.870 0.005 0.000 1.077 214 L CA 2.288 57.127 54.840 -0.001 0.000 0.747 214 L CB -0.753 41.304 42.059 -0.004 0.000 0.896 214 L HN 0.511 nan 8.230 nan 0.000 0.432 215 Q N -0.803 119.000 119.800 0.005 0.000 2.096 215 Q HA -0.172 4.170 4.340 0.002 0.000 0.204 215 Q C 2.089 178.100 176.000 0.019 0.000 0.982 215 Q CA 1.522 57.331 55.803 0.010 0.000 0.850 215 Q CB -0.595 28.148 28.738 0.008 0.000 0.901 215 Q HN 0.705 nan 8.270 nan 0.000 0.422 216 G N 0.413 109.224 108.800 0.018 0.000 2.422 216 G HA2 -0.276 3.685 3.960 0.002 0.000 0.218 216 G HA3 -0.276 3.685 3.960 0.002 0.000 0.218 216 G C 1.200 176.130 174.900 0.051 0.000 1.146 216 G CA 0.545 45.663 45.100 0.029 0.000 0.769 216 G HN 0.301 nan 8.290 nan 0.000 0.547 217 Q N -0.271 119.549 119.800 0.035 0.000 2.084 217 Q HA -0.059 4.283 4.340 0.002 0.000 0.202 217 Q C 2.843 178.892 176.000 0.082 0.000 0.978 217 Q CA 1.344 57.178 55.803 0.052 0.000 0.844 217 Q CB -0.208 28.542 28.738 0.019 0.000 0.898 217 Q HN 0.397 nan 8.270 nan 0.000 0.426 218 V N 1.038 120.979 119.914 0.046 0.000 2.358 218 V HA -0.239 3.882 4.120 0.002 0.000 0.246 218 V C 2.211 178.329 176.094 0.041 0.000 1.047 218 V CA 1.486 63.804 62.300 0.030 0.000 1.035 218 V CB -0.470 31.359 31.823 0.010 0.000 0.658 218 V HN 0.346 nan 8.190 nan 0.000 0.452 219 Q N -0.342 119.489 119.800 0.052 0.000 2.124 219 Q HA -0.224 4.117 4.340 0.002 0.000 0.202 219 Q C 2.151 178.189 176.000 0.064 0.000 0.977 219 Q CA 2.125 57.957 55.803 0.050 0.000 0.850 219 Q CB -0.711 28.055 28.738 0.048 0.000 0.901 219 Q HN 0.872 nan 8.270 nan 0.000 0.429 220 H N 0.614 119.692 119.070 0.013 0.000 2.353 220 H HA -0.005 4.552 4.556 0.002 0.000 0.300 220 H C 1.978 177.323 175.328 0.028 0.000 1.090 220 H CA 1.376 57.435 56.048 0.018 0.000 1.327 220 H CB -0.200 29.568 29.762 0.010 0.000 1.383 220 H HN 0.109 nan 8.280 nan 0.000 0.508 221 L N 0.058 121.265 121.223 -0.027 0.000 2.083 221 L HA -0.198 4.144 4.340 0.002 0.000 0.209 221 L C 2.631 179.484 176.870 -0.029 0.000 1.083 221 L CA 1.504 56.306 54.840 -0.064 0.000 0.752 221 L CB -0.409 41.648 42.059 -0.004 0.000 0.899 221 L HN 0.476 nan 8.230 nan 0.000 0.433 222 Q N -0.604 119.197 119.800 0.002 0.000 2.084 222 Q HA -0.207 4.134 4.340 0.002 0.000 0.202 222 Q C 2.383 178.413 176.000 0.050 0.000 0.978 222 Q CA 1.637 57.474 55.803 0.056 0.000 0.844 222 Q CB -0.205 28.557 28.738 0.040 0.000 0.898 222 Q HN 0.575 nan 8.270 nan 0.000 0.426 223 A N 0.947 123.753 122.820 -0.024 0.000 1.898 223 A HA -0.050 4.271 4.320 0.002 0.000 0.216 223 A C 2.274 179.819 177.584 -0.066 0.000 1.181 223 A CA 1.450 53.461 52.037 -0.043 0.000 0.620 223 A CB -0.664 18.302 19.000 -0.056 0.000 0.819 223 A HN 0.384 nan 8.150 nan 0.000 0.442 224 A N -1.210 121.516 122.820 -0.157 0.000 1.898 224 A HA -0.010 4.311 4.320 0.002 0.000 0.216 224 A C 2.034 179.640 177.584 0.038 0.000 1.181 224 A CA 1.579 53.544 52.037 -0.120 0.000 0.620 224 A CB -0.702 18.136 19.000 -0.271 0.000 0.819 224 A HN 0.635 nan 8.150 nan 0.000 0.442 225 F N 0.856 120.760 119.950 -0.076 0.000 2.134 225 F HA -0.108 4.420 4.527 0.002 0.000 0.299 225 F C 2.674 178.523 175.800 0.081 0.000 1.097 225 F CA 1.520 59.515 58.000 -0.008 0.000 1.264 225 F CB -0.553 38.420 39.000 -0.046 0.000 1.001 225 F HN 0.233 nan 8.300 nan 0.000 0.479 226 S N -0.349 115.325 115.700 -0.043 0.000 2.370 226 S HA -0.299 4.173 4.470 0.002 0.000 0.226 226 S C 2.195 176.714 174.600 -0.135 0.000 1.033 226 S CA 1.715 59.838 58.200 -0.129 0.000 1.011 226 S CB -0.606 62.577 63.200 -0.028 0.000 0.852 226 S HN 0.700 nan 8.310 nan 0.000 0.457 227 Q N -0.981 118.780 119.800 -0.066 0.000 2.079 227 Q HA -0.193 4.149 4.340 0.002 0.000 0.200 227 Q C 2.013 177.982 176.000 -0.051 0.000 0.974 227 Q CA 1.797 57.570 55.803 -0.051 0.000 0.840 227 Q CB -0.438 28.288 28.738 -0.020 0.000 0.898 227 Q HN 0.814 nan 8.270 nan 0.000 0.430 228 Y N 1.190 121.392 120.300 -0.164 0.000 2.207 228 Y HA -0.199 4.351 4.550 0.001 0.000 0.287 228 Y C 1.792 177.561 175.900 -0.219 0.000 1.156 228 Y CA 1.874 59.883 58.100 -0.152 0.000 1.182 228 Y CB 0.001 38.401 38.460 -0.101 0.000 0.979 228 Y HN 0.001 nan 8.280 nan 0.000 0.521 229 K N 0.411 120.616 120.400 -0.326 0.000 2.026 229 K HA -0.186 4.135 4.320 0.002 0.000 0.208 229 K C 2.087 178.515 176.600 -0.288 0.000 1.048 229 K CA 1.930 57.976 56.287 -0.403 0.000 0.929 229 K CB -0.178 32.068 32.500 -0.423 0.000 0.713 229 K HN 0.346 nan 8.250 nan 0.000 0.439 230 K N 0.620 120.898 120.400 -0.204 0.000 2.057 230 K HA -0.117 4.204 4.320 0.002 0.000 0.207 230 K C 2.134 178.669 176.600 -0.109 0.000 1.049 230 K CA 1.266 57.476 56.287 -0.128 0.000 0.931 230 K CB -0.168 32.268 32.500 -0.106 0.000 0.714 230 K HN -0.043 nan 8.250 nan 0.000 0.440 231 V N 1.622 121.441 119.914 -0.157 0.000 2.295 231 V HA -0.250 3.871 4.120 0.002 0.000 0.246 231 V C 2.413 178.425 176.094 -0.137 0.000 1.049 231 V CA 2.159 64.392 62.300 -0.112 0.000 1.024 231 V CB -0.478 31.268 31.823 -0.129 0.000 0.648 231 V HN 0.381 nan 8.190 nan 0.000 0.447 232 E N 0.928 120.922 120.200 -0.344 0.000 2.058 232 E HA -0.224 4.127 4.350 0.002 0.000 0.194 232 E C 1.947 178.454 176.600 -0.156 0.000 0.997 232 E CA 1.773 57.978 56.400 -0.325 0.000 0.801 232 E CB -0.581 28.805 29.700 -0.523 0.000 0.746 232 E HN 0.572 nan 8.360 nan 0.000 0.450 233 L N -0.407 120.748 121.223 -0.114 0.000 2.275 233 L HA 0.008 4.349 4.340 0.002 0.000 0.215 233 L C 0.852 177.739 176.870 0.029 0.000 1.119 233 L CA -0.030 54.788 54.840 -0.037 0.000 0.790 233 L CB -0.332 41.713 42.059 -0.023 0.000 0.919 233 L HN 0.124 nan 8.230 nan 0.000 0.443 234 F N 3.210 123.105 119.950 -0.092 0.000 2.424 234 F HA 0.283 4.811 4.527 0.001 0.000 0.356 234 F C -1.611 174.155 175.800 -0.058 0.000 1.110 234 F CA -2.418 55.543 58.000 -0.065 0.000 1.161 234 F CB 0.790 39.752 39.000 -0.065 0.000 1.115 234 F HN -0.175 nan 8.300 nan 0.000 0.507 235 P HA 0.177 nan 4.420 nan 0.000 0.290 235 P C -0.533 176.610 177.300 -0.262 0.000 1.447 235 P CA 0.189 62.896 63.100 -0.656 0.000 1.127 235 P CB 0.489 31.589 31.700 -1.000 0.000 1.555 236 N N 0.248 118.838 118.700 -0.184 0.000 2.230 236 N HA 0.160 4.901 4.740 0.002 0.000 0.202 236 N C 0.851 176.340 175.510 -0.034 0.000 1.119 236 N CA 0.305 53.293 53.050 -0.103 0.000 0.851 236 N CB 1.226 39.649 38.487 -0.106 0.000 0.990 236 N HN 0.174 nan 8.380 nan 0.000 0.497 237 G N -0.212 108.580 108.800 -0.013 0.000 2.569 237 G HA2 0.584 4.545 3.960 0.002 0.000 0.300 237 G HA3 0.584 4.545 3.960 0.002 0.000 0.300 237 G C -1.012 173.928 174.900 0.066 0.000 1.269 237 G CA -0.205 44.920 45.100 0.041 0.000 0.959 237 G HN -0.161 nan 8.290 nan 0.000 0.478 238 Q N -0.108 119.764 119.800 0.119 0.000 2.271 238 Q HA 0.460 4.801 4.340 0.002 0.000 0.268 238 Q C -1.084 174.986 176.000 0.117 0.000 1.021 238 Q CA -0.585 55.296 55.803 0.130 0.000 0.802 238 Q CB 2.124 30.974 28.738 0.186 0.000 1.282 238 Q HN 0.551 nan 8.270 nan 0.000 0.431 239 S N 1.409 117.146 115.700 0.062 0.000 2.462 239 S HA 0.701 5.172 4.470 0.002 0.000 0.294 239 S C -1.085 173.529 174.600 0.022 0.000 1.144 239 S CA -0.507 57.704 58.200 0.019 0.000 1.088 239 S CB 1.010 64.211 63.200 0.003 0.000 1.009 239 S HN 0.392 nan 8.310 nan 0.000 0.484 240 V N 6.257 126.161 119.914 -0.016 0.000 2.577 240 V HA 0.678 4.799 4.120 0.002 0.000 0.294 240 V C 0.524 176.592 176.094 -0.043 0.000 1.052 240 V CA 0.794 63.091 62.300 -0.004 0.000 0.891 240 V CB 0.427 32.280 31.823 0.049 0.000 1.017 240 V HN 1.493 nan 8.190 nan 0.000 0.436 241 G N 6.137 114.922 108.800 -0.025 0.000 2.556 241 G HA2 -0.265 3.696 3.960 0.002 0.000 0.283 241 G HA3 -0.265 3.696 3.960 0.002 0.000 0.283 241 G C 0.355 175.234 174.900 -0.034 0.000 1.177 241 G CA 0.712 45.794 45.100 -0.030 0.000 0.978 241 G HN 0.928 nan 8.290 nan 0.000 0.554 242 E N 0.785 120.958 120.200 -0.045 0.000 2.476 242 E HA 0.179 4.531 4.350 0.002 0.000 0.196 242 E C 0.913 177.475 176.600 -0.063 0.000 1.029 242 E CA 0.110 56.488 56.400 -0.036 0.000 0.896 242 E CB 0.510 30.194 29.700 -0.026 0.000 1.012 242 E HN 0.450 nan 8.360 nan 0.000 0.475 243 K N 1.616 121.943 120.400 -0.121 0.000 2.123 243 K HA 0.428 4.749 4.320 0.002 0.000 0.259 243 K C -0.888 175.567 176.600 -0.242 0.000 0.960 243 K CA -0.389 55.767 56.287 -0.218 0.000 0.872 243 K CB 0.968 33.251 32.500 -0.362 0.000 1.079 243 K HN -0.089 nan 8.250 nan 0.000 0.440 244 I N 4.174 124.611 120.570 -0.221 0.000 2.447 244 I HA 0.288 4.459 4.170 0.002 0.000 0.287 244 I C -1.088 174.965 176.117 -0.107 0.000 1.023 244 I CA -0.866 60.370 61.300 -0.107 0.000 1.083 244 I CB 1.222 39.250 38.000 0.047 0.000 1.245 244 I HN 0.484 nan 8.210 nan 0.000 0.434 245 F N 5.259 125.255 119.950 0.077 0.000 2.421 245 F HA 0.564 5.092 4.527 0.002 0.000 0.337 245 F C 0.247 176.095 175.800 0.079 0.000 1.105 245 F CA -0.624 57.410 58.000 0.057 0.000 1.049 245 F CB 1.440 40.448 39.000 0.014 0.000 1.139 245 F HN 0.276 nan 8.300 nan 0.000 0.479 246 K N 1.349 121.932 120.400 0.305 0.000 2.535 246 K HA 0.364 4.686 4.320 0.002 0.000 0.251 246 K C -1.013 175.649 176.600 0.103 0.000 0.942 246 K CA -0.481 55.917 56.287 0.185 0.000 0.798 246 K CB 1.947 34.570 32.500 0.205 0.000 1.267 246 K HN 0.683 nan 8.250 nan 0.000 0.434 247 T N 1.762 116.321 114.554 0.009 0.000 2.909 247 T HA 0.453 4.804 4.350 0.002 0.000 0.286 247 T C 0.954 175.564 174.700 -0.151 0.000 1.002 247 T CA 0.049 62.103 62.100 -0.077 0.000 1.074 247 T CB 1.311 70.120 68.868 -0.098 0.000 0.984 247 T HN 0.654 nan 8.240 nan 0.000 0.495 248 A N 2.354 124.988 122.820 -0.310 0.000 2.123 248 A HA 0.436 4.758 4.320 0.002 0.000 0.214 248 A C 1.842 179.093 177.584 -0.555 0.000 1.152 248 A CA 0.998 52.714 52.037 -0.536 0.000 0.728 248 A CB -0.879 17.482 19.000 -1.066 0.000 0.814 248 A HN 1.856 nan 8.150 nan 0.000 0.464 249 G N -2.069 106.494 108.800 -0.395 0.000 2.176 249 G HA2 -0.217 3.744 3.960 0.002 0.000 0.253 249 G HA3 -0.217 3.744 3.960 0.002 0.000 0.253 249 G C 0.055 174.920 174.900 -0.060 0.000 0.979 249 G CA 0.485 45.476 45.100 -0.180 0.000 0.641 249 G HN 1.366 nan 8.290 nan 0.000 0.530 250 F N -0.998 118.956 119.950 0.006 0.000 2.650 250 F HA 0.855 5.383 4.527 0.002 0.000 0.320 250 F C -0.026 175.784 175.800 0.017 0.000 1.091 250 F CA -1.744 56.261 58.000 0.009 0.000 0.962 250 F CB 0.983 39.990 39.000 0.011 0.000 1.363 250 F HN 0.601 nan 8.300 nan 0.000 0.482 251 V N -0.314 119.816 119.914 0.360 0.000 2.713 251 V HA 0.882 5.003 4.120 0.002 0.000 0.307 251 V C -0.796 175.476 176.094 0.295 0.000 1.052 251 V CA -0.722 61.723 62.300 0.242 0.000 0.967 251 V CB 1.566 33.464 31.823 0.125 0.000 1.019 251 V HN 0.877 nan 8.190 nan 0.000 0.459 252 K N 2.395 122.953 120.400 0.264 0.000 2.575 252 K HA 0.572 4.894 4.320 0.002 0.000 0.279 252 K C -3.118 173.658 176.600 0.293 0.000 0.969 252 K CA -1.702 54.728 56.287 0.237 0.000 0.868 252 K CB 2.312 34.957 32.500 0.243 0.000 1.457 252 K HN 0.437 nan 8.250 nan 0.000 0.426 253 P HA 0.161 nan 4.420 nan 0.000 0.272 253 P C 0.641 178.029 177.300 0.146 0.000 1.240 253 P CA -0.402 62.861 63.100 0.272 0.000 0.791 253 P CB 0.343 32.137 31.700 0.157 0.000 0.978 254 F N 1.429 121.234 119.950 -0.243 0.000 2.043 254 F HA -0.294 4.234 4.527 0.002 0.000 0.297 254 F C 2.059 177.703 175.800 -0.261 0.000 1.118 254 F CA 2.475 60.101 58.000 -0.623 0.000 1.202 254 F CB -1.271 37.225 39.000 -0.839 0.000 0.965 254 F HN 0.211 nan 8.300 nan 0.000 0.482 255 T N 0.337 114.798 114.554 -0.156 0.000 2.699 255 T HA -0.237 4.114 4.350 0.002 0.000 0.268 255 T C 1.730 176.305 174.700 -0.208 0.000 1.036 255 T CA 1.958 63.944 62.100 -0.190 0.000 1.147 255 T CB -0.414 68.450 68.868 -0.007 0.000 0.862 255 T HN 0.460 nan 8.240 nan 0.000 0.446 256 E N 1.072 121.207 120.200 -0.109 0.000 2.072 256 E HA -0.009 4.342 4.350 0.002 0.000 0.191 256 E C 2.644 179.202 176.600 -0.071 0.000 0.985 256 E CA 0.909 57.276 56.400 -0.055 0.000 0.801 256 E CB -0.245 29.462 29.700 0.011 0.000 0.750 256 E HN 0.488 nan 8.360 nan 0.000 0.452 257 A N 1.610 124.369 122.820 -0.101 0.000 1.902 257 A HA -0.287 4.034 4.320 0.002 0.000 0.217 257 A C 2.175 179.633 177.584 -0.209 0.000 1.181 257 A CA 1.755 53.741 52.037 -0.085 0.000 0.623 257 A CB -0.578 18.401 19.000 -0.035 0.000 0.818 257 A HN 0.236 nan 8.150 nan 0.000 0.443 258 Q N -1.009 118.527 119.800 -0.440 0.000 2.050 258 Q HA -0.186 4.155 4.340 0.002 0.000 0.202 258 Q C 1.993 177.857 176.000 -0.226 0.000 0.980 258 Q CA 1.734 57.268 55.803 -0.449 0.000 0.840 258 Q CB -0.236 28.060 28.738 -0.737 0.000 0.898 258 Q HN 0.517 nan 8.270 nan 0.000 0.424 259 L N 0.593 121.713 121.223 -0.172 0.000 2.046 259 L HA -0.141 4.200 4.340 0.002 0.000 0.208 259 L C 2.063 178.908 176.870 -0.042 0.000 1.077 259 L CA 1.473 56.262 54.840 -0.086 0.000 0.747 259 L CB -0.492 41.531 42.059 -0.059 0.000 0.896 259 L HN 0.314 nan 8.230 nan 0.000 0.432 260 L N -1.613 119.596 121.223 -0.023 0.000 2.012 260 L HA -0.328 4.014 4.340 0.002 0.000 0.210 260 L C 2.593 179.477 176.870 0.024 0.000 1.073 260 L CA 1.694 56.553 54.840 0.031 0.000 0.748 260 L CB -0.723 41.385 42.059 0.082 0.000 0.891 260 L HN 0.395 nan 8.230 nan 0.000 0.431 261 c N -0.743 117.838 118.600 -0.031 0.000 2.453 261 c HA -0.151 4.420 4.570 0.002 0.000 0.277 261 c C 3.070 177.128 174.090 -0.053 0.000 1.262 261 c CA 1.365 57.655 56.329 -0.065 0.000 1.718 261 c CB -1.135 41.288 42.510 -0.145 0.000 2.031 261 c HN 0.678 nan 8.230 nan 0.000 0.480 262 T N -0.327 114.194 114.554 -0.056 0.000 2.746 262 T HA -0.242 4.109 4.350 0.002 0.000 0.267 262 T C 1.589 176.294 174.700 0.009 0.000 1.039 262 T CA 1.513 63.593 62.100 -0.033 0.000 1.142 262 T CB -0.551 68.293 68.868 -0.040 0.000 0.866 262 T HN 0.656 nan 8.240 nan 0.000 0.444 263 Q N 1.076 120.887 119.800 0.018 0.000 2.224 263 Q HA 0.171 4.512 4.340 0.002 0.000 0.203 263 Q C 2.480 178.523 176.000 0.071 0.000 0.970 263 Q CA 1.171 56.997 55.803 0.037 0.000 0.865 263 Q CB -0.321 28.437 28.738 0.033 0.000 0.922 263 Q HN 0.745 nan 8.270 nan 0.000 0.445 264 A N 0.020 122.906 122.820 0.110 0.000 2.238 264 A HA 0.295 4.616 4.320 0.002 0.000 0.208 264 A C 1.411 179.156 177.584 0.268 0.000 1.177 264 A CA 0.732 52.885 52.037 0.194 0.000 0.804 264 A CB -0.228 18.952 19.000 0.300 0.000 0.823 264 A HN 0.439 nan 8.150 nan 0.000 0.482 265 G N -2.564 106.337 108.800 0.169 0.000 2.132 265 G HA2 0.044 4.006 3.960 0.002 0.000 0.234 265 G HA3 0.044 4.006 3.960 0.002 0.000 0.234 265 G C 0.653 175.641 174.900 0.147 0.000 0.989 265 G CA 0.406 45.601 45.100 0.158 0.000 0.676 265 G HN 1.458 nan 8.290 nan 0.000 0.522 266 G N -1.021 107.777 108.800 -0.003 0.000 3.247 266 G HA2 0.913 4.874 3.960 0.002 0.000 0.199 266 G HA3 0.913 4.874 3.960 0.002 0.000 0.199 266 G C -0.458 174.287 174.900 -0.258 0.000 1.172 266 G CA 0.489 45.396 45.100 -0.323 0.000 0.844 266 G HN 1.318 nan 8.290 nan 0.000 0.619 267 Q N -1.414 118.183 119.800 -0.337 0.000 2.630 267 Q HA 0.548 4.889 4.340 0.002 0.000 0.295 267 Q C -1.331 174.563 176.000 -0.177 0.000 0.944 267 Q CA -0.944 54.745 55.803 -0.189 0.000 0.766 267 Q CB 1.339 30.012 28.738 -0.107 0.000 1.471 267 Q HN 0.415 nan 8.270 nan 0.000 0.416 268 L N 1.607 122.768 121.223 -0.102 0.000 2.483 268 L HA 0.303 4.644 4.340 0.002 0.000 0.276 268 L C 0.507 177.385 176.870 0.014 0.000 1.213 268 L CA 0.067 54.875 54.840 -0.053 0.000 0.843 268 L CB 0.432 42.472 42.059 -0.031 0.000 1.107 268 L HN 0.881 nan 8.230 nan 0.000 0.487 269 A N 2.720 125.572 122.820 0.054 0.000 2.591 269 A HA 0.105 4.427 4.320 0.002 0.000 0.244 269 A C 0.355 178.017 177.584 0.131 0.000 1.031 269 A CA 0.318 52.456 52.037 0.168 0.000 0.767 269 A CB -0.203 18.777 19.000 -0.034 0.000 0.942 269 A HN 0.651 nan 8.150 nan 0.000 0.514 270 S N 5.389 121.239 115.700 0.250 0.000 2.112 270 S HA 0.348 4.819 4.470 0.002 0.000 0.151 270 S C -2.724 172.042 174.600 0.278 0.000 1.723 270 S CA -0.831 57.496 58.200 0.212 0.000 1.263 270 S CB 0.753 64.058 63.200 0.176 0.000 1.194 270 S HN 0.722 nan 8.310 nan 0.000 0.419 271 P HA 0.179 nan 4.420 nan 0.000 0.267 271 P C -0.233 177.268 177.300 0.335 0.000 1.209 271 P CA -0.111 63.189 63.100 0.334 0.000 0.763 271 P CB 0.710 32.594 31.700 0.307 0.000 0.816 272 R N 1.257 121.841 120.500 0.140 0.000 2.472 272 R HA 0.221 4.562 4.340 0.002 0.000 0.279 272 R C 0.471 176.657 176.300 -0.190 0.000 0.953 272 R CA -0.011 56.153 56.100 0.107 0.000 1.088 272 R CB 0.418 30.748 30.300 0.050 0.000 1.197 272 R HN 0.656 nan 8.270 nan 0.000 0.536 273 S N -2.568 112.776 115.700 -0.593 0.000 2.611 273 S HA 0.467 4.938 4.470 0.002 0.000 0.268 273 S C 0.485 174.507 174.600 -0.964 0.000 1.156 273 S CA -0.453 57.256 58.200 -0.817 0.000 0.817 273 S CB 1.320 64.345 63.200 -0.292 0.000 1.122 273 S HN -0.045 nan 8.310 nan 0.000 0.466 274 A N 1.045 123.500 122.820 -0.608 0.000 1.933 274 A HA 0.271 4.592 4.320 0.002 0.000 0.218 274 A C 2.297 179.812 177.584 -0.115 0.000 1.175 274 A CA 2.148 54.054 52.037 -0.217 0.000 0.628 274 A CB -1.609 17.379 19.000 -0.020 0.000 0.814 274 A HN 1.617 nan 8.150 nan 0.000 0.444 275 A N -0.121 122.635 122.820 -0.107 0.000 1.877 275 A HA -0.175 4.146 4.320 0.002 0.000 0.216 275 A C 1.945 179.536 177.584 0.012 0.000 1.186 275 A CA 1.609 53.626 52.037 -0.033 0.000 0.620 275 A CB -0.518 18.464 19.000 -0.029 0.000 0.822 275 A HN 0.631 nan 8.150 nan 0.000 0.443 276 E N -0.672 119.531 120.200 0.005 0.000 2.106 276 E HA -0.194 4.158 4.350 0.002 0.000 0.192 276 E C 1.920 178.622 176.600 0.169 0.000 0.984 276 E CA 1.146 57.651 56.400 0.174 0.000 0.806 276 E CB -0.241 29.573 29.700 0.188 0.000 0.750 276 E HN 0.684 nan 8.360 nan 0.000 0.458 277 N N 0.714 119.446 118.700 0.054 0.000 2.166 277 N HA -0.142 4.600 4.740 0.002 0.000 0.186 277 N C 1.658 177.197 175.510 0.048 0.000 1.019 277 N CA 1.330 54.438 53.050 0.096 0.000 0.856 277 N CB -0.017 38.599 38.487 0.214 0.000 0.993 277 N HN 0.137 nan 8.380 nan 0.000 0.426 278 A N 0.062 122.909 122.820 0.044 0.000 1.930 278 A HA 0.105 4.427 4.320 0.002 0.000 0.217 278 A C 2.266 179.869 177.584 0.031 0.000 1.175 278 A CA 1.602 53.660 52.037 0.036 0.000 0.627 278 A CB -0.999 18.020 19.000 0.033 0.000 0.815 278 A HN 0.403 nan 8.150 nan 0.000 0.443 279 A N -0.360 122.499 122.820 0.065 0.000 1.873 279 A HA -0.001 4.321 4.320 0.002 0.000 0.215 279 A C 2.114 179.701 177.584 0.006 0.000 1.186 279 A CA 1.662 53.760 52.037 0.101 0.000 0.616 279 A CB -0.628 18.517 19.000 0.242 0.000 0.823 279 A HN 0.701 nan 8.150 nan 0.000 0.442 280 L N 0.002 121.107 121.223 -0.196 0.000 2.046 280 L HA -0.200 4.141 4.340 0.002 0.000 0.208 280 L C 2.484 179.219 176.870 -0.224 0.000 1.077 280 L CA 2.665 57.202 54.840 -0.506 0.000 0.747 280 L CB -0.787 40.761 42.059 -0.852 0.000 0.896 280 L HN 0.614 nan 8.230 nan 0.000 0.432 281 Q N -0.988 118.746 119.800 -0.110 0.000 2.181 281 Q HA -0.278 4.063 4.340 0.002 0.000 0.205 281 Q C 2.143 178.125 176.000 -0.030 0.000 0.980 281 Q CA 1.980 57.757 55.803 -0.042 0.000 0.862 281 Q CB -0.123 28.620 28.738 0.008 0.000 0.905 281 Q HN 0.698 nan 8.270 nan 0.000 0.429 282 Q N -0.020 119.767 119.800 -0.022 0.000 2.096 282 Q HA -0.174 4.167 4.340 0.002 0.000 0.204 282 Q C 2.230 178.220 176.000 -0.017 0.000 0.982 282 Q CA 1.470 57.270 55.803 -0.005 0.000 0.850 282 Q CB -0.090 28.657 28.738 0.015 0.000 0.901 282 Q HN 0.455 nan 8.270 nan 0.000 0.422 283 L N -0.181 121.020 121.223 -0.038 0.000 2.093 283 L HA -0.157 4.184 4.340 0.002 0.000 0.208 283 L C 2.358 179.197 176.870 -0.052 0.000 1.085 283 L CA 0.637 55.450 54.840 -0.046 0.000 0.755 283 L CB -0.406 41.617 42.059 -0.060 0.000 0.904 283 L HN 0.090 nan 8.230 nan 0.000 0.435 284 V N -0.704 119.174 119.914 -0.060 0.000 2.343 284 V HA -0.234 3.888 4.120 0.002 0.000 0.247 284 V C 2.403 178.486 176.094 -0.018 0.000 1.051 284 V CA 1.415 63.688 62.300 -0.045 0.000 1.036 284 V CB -0.201 31.596 31.823 -0.042 0.000 0.654 284 V HN 0.193 nan 8.190 nan 0.000 0.451 285 V N 0.227 120.135 119.914 -0.010 0.000 2.358 285 V HA -0.209 3.913 4.120 0.002 0.000 0.246 285 V C 2.711 178.802 176.094 -0.005 0.000 1.047 285 V CA 1.875 64.175 62.300 0.000 0.000 1.035 285 V CB -1.059 30.768 31.823 0.007 0.000 0.658 285 V HN 0.549 nan 8.190 nan 0.000 0.452 286 A N -0.299 122.514 122.820 -0.011 0.000 1.908 286 A HA -0.197 4.125 4.320 0.002 0.000 0.218 286 A C 2.165 179.736 177.584 -0.022 0.000 1.181 286 A CA 1.664 53.692 52.037 -0.015 0.000 0.627 286 A CB -0.305 18.681 19.000 -0.023 0.000 0.818 286 A HN 0.426 nan 8.150 nan 0.000 0.445 287 K N -1.215 119.169 120.400 -0.028 0.000 2.379 287 K HA 0.021 4.342 4.320 0.002 0.000 0.194 287 K C 0.435 177.025 176.600 -0.016 0.000 1.031 287 K CA 0.517 56.787 56.287 -0.028 0.000 1.037 287 K CB -0.385 32.091 32.500 -0.039 0.000 0.824 287 K HN 0.529 nan 8.250 nan 0.000 0.516 288 N N 2.091 120.785 118.700 -0.011 0.000 2.727 288 N HA -0.169 4.572 4.740 0.002 0.000 0.249 288 N C -1.418 174.091 175.510 -0.001 0.000 1.048 288 N CA 0.628 53.676 53.050 -0.003 0.000 0.714 288 N CB -0.525 37.961 38.487 -0.002 0.000 0.959 288 N HN 0.106 nan 8.380 nan 0.000 0.544 289 E N -0.534 119.662 120.200 -0.007 0.000 2.274 289 E HA 0.513 4.865 4.350 0.002 0.000 0.269 289 E C -0.322 176.266 176.600 -0.021 0.000 0.891 289 E CA -0.396 55.998 56.400 -0.011 0.000 0.784 289 E CB 1.366 31.055 29.700 -0.018 0.000 1.225 289 E HN 0.382 nan 8.360 nan 0.000 0.412 290 A N 2.153 124.969 122.820 -0.006 0.000 2.520 290 A HA 0.507 4.828 4.320 0.002 0.000 0.235 290 A C 0.093 177.596 177.584 -0.134 0.000 1.065 290 A CA 0.447 52.466 52.037 -0.029 0.000 0.764 290 A CB 0.296 19.317 19.000 0.034 0.000 1.002 290 A HN 0.586 nan 8.150 nan 0.000 0.502 291 A N 1.271 123.989 122.820 -0.170 0.000 2.354 291 A HA 0.764 5.086 4.320 0.002 0.000 0.321 291 A C -0.693 176.771 177.584 -0.200 0.000 1.125 291 A CA -0.553 51.378 52.037 -0.177 0.000 0.799 291 A CB 0.549 19.472 19.000 -0.129 0.000 1.293 291 A HN 0.654 nan 8.150 nan 0.000 0.452 292 F N 0.615 120.523 119.950 -0.069 0.000 2.389 292 F HA 0.501 5.029 4.527 0.002 0.000 0.337 292 F C 0.557 176.298 175.800 -0.099 0.000 1.112 292 F CA -0.163 57.813 58.000 -0.041 0.000 1.192 292 F CB 0.884 39.943 39.000 0.099 0.000 1.185 292 F HN 0.361 nan 8.300 nan 0.000 0.552 293 L N 1.269 122.562 121.223 0.116 0.000 2.376 293 L HA 0.337 4.678 4.340 0.002 0.000 0.267 293 L C 1.220 178.150 176.870 0.100 0.000 1.035 293 L CA -0.455 54.343 54.840 -0.069 0.000 0.800 293 L CB 1.456 43.270 42.059 -0.410 0.000 1.290 293 L HN 0.684 nan 8.230 nan 0.000 0.462 294 S N -0.720 115.026 115.700 0.078 0.000 2.496 294 S HA 0.080 4.551 4.470 0.002 0.000 0.224 294 S C 0.592 175.308 174.600 0.193 0.000 0.996 294 S CA -0.060 58.251 58.200 0.184 0.000 0.927 294 S CB -0.117 63.170 63.200 0.145 0.000 0.774 294 S HN 0.418 nan 8.310 nan 0.000 0.524 295 M N 2.957 122.596 119.600 0.064 0.000 2.233 295 M HA 0.466 4.947 4.480 0.002 0.000 0.350 295 M C 0.353 176.713 176.300 0.100 0.000 1.176 295 M CA 0.319 55.645 55.300 0.043 0.000 1.150 295 M CB 1.158 33.717 32.600 -0.069 0.000 1.530 295 M HN 0.393 nan 8.290 nan 0.000 0.459 296 T N -2.440 112.167 114.554 0.087 0.000 2.843 296 T HA 0.608 4.959 4.350 0.002 0.000 0.302 296 T C -0.968 173.545 174.700 -0.313 0.000 1.232 296 T CA -0.937 61.134 62.100 -0.048 0.000 1.009 296 T CB 1.615 70.320 68.868 -0.271 0.000 1.254 296 T HN 0.754 nan 8.240 nan 0.000 0.504 297 D N 0.067 120.040 120.400 -0.712 0.000 2.788 297 D HA 0.239 4.880 4.640 0.002 0.000 0.289 297 D C 0.814 176.863 176.300 -0.418 0.000 1.340 297 D CA -0.498 53.045 54.000 -0.761 0.000 0.831 297 D CB 0.069 40.034 40.800 -1.393 0.000 1.103 297 D HN 0.351 nan 8.370 nan 0.000 0.476 298 S N 0.360 115.888 115.700 -0.287 0.000 2.423 298 S HA -0.125 4.346 4.470 0.002 0.000 0.231 298 S C 1.657 176.175 174.600 -0.136 0.000 1.014 298 S CA 0.749 58.837 58.200 -0.187 0.000 0.965 298 S CB 0.239 63.349 63.200 -0.149 0.000 0.785 298 S HN 0.418 nan 8.310 nan 0.000 0.495 299 K N 0.814 121.137 120.400 -0.128 0.000 2.021 299 K HA 0.012 4.333 4.320 0.002 0.000 0.205 299 K C -0.300 176.245 176.600 -0.093 0.000 1.047 299 K CA 1.001 57.236 56.287 -0.087 0.000 0.943 299 K CB 0.178 32.640 32.500 -0.063 0.000 0.725 299 K HN 0.160 nan 8.250 nan 0.000 0.439 300 T N 1.726 116.208 114.554 -0.121 0.000 2.892 300 T HA 0.101 4.452 4.350 0.002 0.000 0.311 300 T C -1.408 173.196 174.700 -0.160 0.000 1.033 300 T CA -0.629 61.404 62.100 -0.110 0.000 0.991 300 T CB 1.558 70.378 68.868 -0.080 0.000 0.981 300 T HN 0.126 nan 8.240 nan 0.000 0.457 301 E N 1.985 122.099 120.200 -0.144 0.000 2.558 301 E HA 0.313 4.664 4.350 0.002 0.000 0.255 301 E C 1.386 177.897 176.600 -0.148 0.000 0.968 301 E CA 1.620 57.921 56.400 -0.165 0.000 0.939 301 E CB -0.296 29.339 29.700 -0.108 0.000 0.921 301 E HN 0.914 nan 8.360 nan 0.000 0.477 302 G N 4.137 112.824 108.800 -0.188 0.000 2.195 302 G HA2 -0.322 3.640 3.960 0.002 0.000 0.246 302 G HA3 -0.322 3.640 3.960 0.002 0.000 0.246 302 G C 0.233 175.102 174.900 -0.052 0.000 0.984 302 G CA 0.394 45.441 45.100 -0.088 0.000 0.633 302 G HN 0.591 nan 8.290 nan 0.000 0.525 303 K N 0.466 120.774 120.400 -0.152 0.000 2.521 303 K HA 0.625 4.947 4.320 0.002 0.000 0.248 303 K C -0.635 175.881 176.600 -0.138 0.000 0.978 303 K CA -0.916 55.338 56.287 -0.055 0.000 0.947 303 K CB 0.202 32.676 32.500 -0.044 0.000 1.165 303 K HN -0.025 nan 8.250 nan 0.000 0.445 304 F N 2.000 121.969 119.950 0.033 0.000 2.412 304 F HA 0.248 4.776 4.527 0.002 0.000 0.348 304 F C 1.116 176.885 175.800 -0.052 0.000 1.102 304 F CA 0.313 58.330 58.000 0.028 0.000 1.196 304 F CB 1.528 40.627 39.000 0.165 0.000 1.144 304 F HN 0.467 nan 8.300 nan 0.000 0.541 305 T N -0.503 114.067 114.554 0.027 0.000 2.864 305 T HA 0.562 4.913 4.350 0.002 0.000 0.299 305 T C -0.950 173.676 174.700 -0.124 0.000 1.166 305 T CA -0.926 61.124 62.100 -0.083 0.000 1.007 305 T CB 0.975 69.842 68.868 -0.001 0.000 1.219 305 T HN 0.246 nan 8.240 nan 0.000 0.506 306 Y N 0.845 121.208 120.300 0.104 0.000 2.295 306 Y HA 0.355 4.906 4.550 0.002 0.000 0.331 306 Y C -1.310 174.630 175.900 0.067 0.000 1.311 306 Y CA -1.821 56.329 58.100 0.084 0.000 1.430 306 Y CB -0.056 38.448 38.460 0.073 0.000 1.339 306 Y HN 0.443 nan 8.280 nan 0.000 0.552 307 P HA -0.176 nan 4.420 nan 0.000 0.219 307 P C 1.326 178.694 177.300 0.113 0.000 1.146 307 P CA 2.385 65.571 63.100 0.143 0.000 0.808 307 P CB -0.057 31.709 31.700 0.110 0.000 0.779 308 T N -5.491 109.144 114.554 0.134 0.000 2.951 308 T HA 0.142 4.493 4.350 0.002 0.000 0.268 308 T C 1.681 176.438 174.700 0.095 0.000 1.073 308 T CA 1.297 63.454 62.100 0.095 0.000 1.134 308 T CB -0.696 68.221 68.868 0.082 0.000 0.884 308 T HN 0.234 nan 8.240 nan 0.000 0.479 309 G N 0.896 109.771 108.800 0.126 0.000 2.255 309 G HA2 -0.189 3.773 3.960 0.002 0.000 0.196 309 G HA3 -0.189 3.773 3.960 0.002 0.000 0.196 309 G C -0.113 174.858 174.900 0.118 0.000 0.998 309 G CA 0.080 45.235 45.100 0.093 0.000 0.656 309 G HN 0.869 nan 8.290 nan 0.000 0.490 310 E N 1.563 121.876 120.200 0.189 0.000 2.415 310 E HA 0.466 4.817 4.350 0.002 0.000 0.262 310 E C 0.381 177.130 176.600 0.248 0.000 1.038 310 E CA 0.207 56.748 56.400 0.235 0.000 0.921 310 E CB 0.346 30.222 29.700 0.292 0.000 0.950 310 E HN 0.198 nan 8.360 nan 0.000 0.438 311 S N 3.097 118.906 115.700 0.183 0.000 2.592 311 S HA 0.182 4.653 4.470 0.002 0.000 0.271 311 S C 0.192 174.886 174.600 0.157 0.000 1.326 311 S CA -0.709 57.562 58.200 0.119 0.000 1.024 311 S CB 0.463 63.729 63.200 0.110 0.000 0.921 311 S HN 0.419 nan 8.310 nan 0.000 0.527 312 L N 2.333 123.566 121.223 0.018 0.000 2.525 312 L HA 0.030 4.371 4.340 0.002 0.000 0.278 312 L C 1.366 178.396 176.870 0.267 0.000 1.218 312 L CA -0.248 54.621 54.840 0.048 0.000 0.878 312 L CB 0.043 42.141 42.059 0.065 0.000 1.127 312 L HN 0.656 nan 8.230 nan 0.000 0.492 313 V N 0.880 121.052 119.914 0.430 0.000 3.621 313 V HA 0.211 4.333 4.120 0.002 0.000 0.285 313 V C -0.168 176.118 176.094 0.320 0.000 1.346 313 V CA -0.000 62.490 62.300 0.317 0.000 1.104 313 V CB -0.495 31.495 31.823 0.279 0.000 0.913 313 V HN 0.724 nan 8.190 nan 0.000 0.432 314 Y N 0.576 120.983 120.300 0.178 0.000 2.521 314 Y HA 0.646 5.198 4.550 0.002 0.000 0.328 314 Y C -0.935 174.939 175.900 -0.043 0.000 1.151 314 Y CA -0.073 58.064 58.100 0.062 0.000 1.054 314 Y CB 1.586 40.096 38.460 0.083 0.000 1.338 314 Y HN 0.226 nan 8.280 nan 0.000 0.453 315 S N 3.244 118.218 115.700 -1.210 0.000 2.556 315 S HA 0.532 5.003 4.470 0.002 0.000 0.271 315 S C -1.553 171.806 174.600 -2.069 0.000 1.135 315 S CA -0.870 56.333 58.200 -1.662 0.000 0.858 315 S CB 1.937 64.638 63.200 -0.831 0.000 1.114 315 S HN 0.719 nan 8.310 nan 0.000 0.468 316 N N 0.329 117.469 118.700 -2.601 0.000 2.628 316 N HA 0.311 5.052 4.740 0.002 0.000 0.299 316 N C -1.714 173.124 175.510 -1.120 0.000 1.834 316 N CA -0.534 51.558 53.050 -1.596 0.000 0.871 316 N CB 0.116 37.810 38.487 -1.321 0.000 1.377 316 N HN 0.727 nan 8.380 nan 0.000 0.493 317 W N 1.626 122.548 121.300 -0.630 0.000 2.223 317 W HA 0.393 5.054 4.660 0.002 0.000 0.334 317 W C 1.148 177.582 176.519 -0.142 0.000 1.334 317 W CA -0.672 56.521 57.345 -0.253 0.000 1.246 317 W CB 0.461 29.810 29.460 -0.185 0.000 1.184 317 W HN 0.162 nan 8.180 nan 0.000 0.563 318 A N 4.778 127.752 122.820 0.256 0.000 2.346 318 A HA 0.378 4.699 4.320 0.002 0.000 0.252 318 A C -2.195 175.477 177.584 0.147 0.000 1.089 318 A CA -1.306 50.850 52.037 0.197 0.000 0.797 318 A CB -0.507 18.677 19.000 0.307 0.000 1.047 318 A HN 0.429 nan 8.150 nan 0.000 0.494 319 P HA 0.239 nan 4.420 nan 0.000 0.262 319 P C 0.959 178.284 177.300 0.041 0.000 1.182 319 P CA 1.983 65.113 63.100 0.050 0.000 0.761 319 P CB 0.514 32.234 31.700 0.033 0.000 0.795 320 G N 1.505 110.309 108.800 0.007 0.000 2.199 320 G HA2 -0.196 3.765 3.960 0.002 0.000 0.254 320 G HA3 -0.196 3.765 3.960 0.002 0.000 0.254 320 G C 0.121 174.989 174.900 -0.053 0.000 0.982 320 G CA -0.218 44.871 45.100 -0.019 0.000 0.632 320 G HN 0.520 nan 8.290 nan 0.000 0.529 321 E N 1.354 121.527 120.200 -0.044 0.000 2.248 321 E HA 0.501 4.852 4.350 0.002 0.000 0.272 321 E C -2.346 173.933 176.600 -0.535 0.000 1.008 321 E CA -1.869 54.444 56.400 -0.145 0.000 0.856 321 E CB 1.664 31.417 29.700 0.088 0.000 1.120 321 E HN 0.280 nan 8.360 nan 0.000 0.397 322 P HA 0.153 nan 4.420 nan 0.000 0.284 322 P C -0.093 177.038 177.300 -0.282 0.000 1.253 322 P CA -0.303 62.400 63.100 -0.662 0.000 0.800 322 P CB 0.676 31.775 31.700 -1.003 0.000 0.961 323 N N 0.449 119.075 118.700 -0.123 0.000 2.170 323 N HA -0.004 4.737 4.740 0.002 0.000 0.222 323 N C 0.041 175.538 175.510 -0.022 0.000 1.218 323 N CA -0.263 52.749 53.050 -0.064 0.000 0.889 323 N CB -0.757 37.709 38.487 -0.036 0.000 1.083 323 N HN 0.259 nan 8.380 nan 0.000 0.520 324 D N 0.908 121.311 120.400 0.004 0.000 2.720 324 D HA -0.251 4.390 4.640 0.002 0.000 0.229 324 D C -0.938 175.371 176.300 0.014 0.000 1.198 324 D CA 0.711 54.723 54.000 0.020 0.000 0.639 324 D CB -1.232 39.567 40.800 -0.001 0.000 1.003 324 D HN 0.454 nan 8.370 nan 0.000 0.411 325 D N -0.327 120.088 120.400 0.025 0.000 2.531 325 D HA 0.344 4.985 4.640 0.002 0.000 0.239 325 D C 1.713 178.026 176.300 0.022 0.000 1.144 325 D CA 1.869 55.883 54.000 0.024 0.000 0.869 325 D CB 0.080 40.902 40.800 0.036 0.000 1.160 325 D HN 0.522 nan 8.370 nan 0.000 0.484 326 G N 2.619 111.427 108.800 0.014 0.000 2.168 326 G HA2 -0.224 3.737 3.960 0.002 0.000 0.263 326 G HA3 -0.224 3.737 3.960 0.002 0.000 0.263 326 G C 1.048 175.952 174.900 0.007 0.000 0.977 326 G CA 0.551 45.658 45.100 0.012 0.000 0.659 326 G HN 1.636 nan 8.290 nan 0.000 0.533 327 G N -1.182 107.620 108.800 0.003 0.000 2.198 327 G HA2 0.105 4.066 3.960 0.002 0.000 0.260 327 G HA3 0.105 4.066 3.960 0.002 0.000 0.260 327 G C 0.657 175.554 174.900 -0.005 0.000 1.025 327 G CA 1.535 46.632 45.100 -0.005 0.000 0.769 327 G HN 2.417 nan 8.290 nan 0.000 0.507 328 S N -1.543 114.161 115.700 0.006 0.000 2.828 328 S HA 0.481 4.952 4.470 0.002 0.000 0.240 328 S C -0.352 174.261 174.600 0.021 0.000 0.912 328 S CA -0.325 57.880 58.200 0.007 0.000 1.100 328 S CB 0.557 63.765 63.200 0.012 0.000 1.271 328 S HN 0.426 nan 8.310 nan 0.000 0.476 329 E N 1.171 121.389 120.200 0.030 0.000 2.255 329 E HA 0.313 4.664 4.350 0.002 0.000 0.245 329 E C -0.972 175.675 176.600 0.078 0.000 0.909 329 E CA -0.475 55.966 56.400 0.067 0.000 0.747 329 E CB 1.112 30.870 29.700 0.096 0.000 1.215 329 E HN 0.186 nan 8.360 nan 0.000 0.424 330 D N 0.922 121.333 120.400 0.017 0.000 2.433 330 D HA 0.095 4.736 4.640 0.002 0.000 0.211 330 D C 0.164 176.457 176.300 -0.011 0.000 1.114 330 D CA 0.086 54.052 54.000 -0.057 0.000 0.837 330 D CB 0.401 41.097 40.800 -0.174 0.000 0.984 330 D HN 0.246 nan 8.370 nan 0.000 0.505 331 c N 0.165 118.774 118.600 0.014 0.000 2.423 331 c HA 0.726 5.297 4.570 0.002 0.000 0.378 331 c C 0.147 174.350 174.090 0.187 0.000 1.244 331 c CA -0.622 55.667 56.329 -0.066 0.000 1.978 331 c CB 2.132 44.460 42.510 -0.303 0.000 2.252 331 c HN -0.082 nan 8.230 nan 0.000 0.526 332 V N 1.526 121.527 119.914 0.145 0.000 2.709 332 V HA 0.498 4.620 4.120 0.002 0.000 0.308 332 V C -0.445 175.644 176.094 -0.008 0.000 1.062 332 V CA -0.442 61.875 62.300 0.029 0.000 0.901 332 V CB 1.668 33.347 31.823 -0.240 0.000 1.003 332 V HN 0.994 nan 8.190 nan 0.000 0.425 333 E N 4.510 124.604 120.200 -0.176 0.000 2.244 333 E HA 0.761 5.112 4.350 0.002 0.000 0.266 333 E C -1.178 175.113 176.600 -0.515 0.000 0.914 333 E CA -0.842 55.356 56.400 -0.336 0.000 0.794 333 E CB 3.174 32.645 29.700 -0.381 0.000 1.210 333 E HN 0.629 nan 8.360 nan 0.000 0.414 334 I N 2.803 123.106 120.570 -0.444 0.000 2.406 334 I HA 0.369 4.541 4.170 0.002 0.000 0.290 334 I C -1.262 174.721 176.117 -0.223 0.000 0.999 334 I CA -0.952 60.140 61.300 -0.347 0.000 1.124 334 I CB 0.544 38.400 38.000 -0.240 0.000 1.289 334 I HN 0.516 nan 8.210 nan 0.000 0.441 335 F N 3.624 123.587 119.950 0.023 0.000 2.368 335 F HA 0.254 4.782 4.527 0.002 0.000 0.308 335 F C 2.086 177.886 175.800 -0.001 0.000 1.198 335 F CA -0.506 57.495 58.000 0.003 0.000 1.130 335 F CB 0.433 39.446 39.000 0.022 0.000 1.300 335 F HN 0.568 nan 8.300 nan 0.000 0.537 336 T N -2.473 112.212 114.554 0.218 0.000 2.977 336 T HA -0.174 4.177 4.350 0.002 0.000 0.271 336 T C 1.018 175.775 174.700 0.095 0.000 1.105 336 T CA 1.228 63.389 62.100 0.101 0.000 1.116 336 T CB -0.678 68.223 68.868 0.055 0.000 0.878 336 T HN 0.564 nan 8.240 nan 0.000 0.509 337 N N 1.149 119.933 118.700 0.139 0.000 2.322 337 N HA 0.241 4.983 4.740 0.002 0.000 0.194 337 N C 1.547 177.128 175.510 0.119 0.000 1.126 337 N CA 0.528 53.641 53.050 0.105 0.000 0.845 337 N CB -0.339 38.200 38.487 0.087 0.000 0.976 337 N HN 0.572 nan 8.380 nan 0.000 0.475 338 G N -0.271 108.615 108.800 0.143 0.000 2.267 338 G HA2 -0.299 3.662 3.960 0.002 0.000 0.257 338 G HA3 -0.299 3.662 3.960 0.002 0.000 0.257 338 G C 0.019 175.023 174.900 0.174 0.000 0.998 338 G CA 0.337 45.517 45.100 0.134 0.000 0.620 338 G HN 0.386 nan 8.290 nan 0.000 0.529 339 K N -0.127 120.389 120.400 0.193 0.000 2.219 339 K HA 0.387 4.708 4.320 0.002 0.000 0.258 339 K C 0.052 176.777 176.600 0.209 0.000 1.008 339 K CA -0.309 56.074 56.287 0.159 0.000 0.928 339 K CB 0.482 33.116 32.500 0.224 0.000 0.983 339 K HN 0.248 nan 8.250 nan 0.000 0.484 340 W N 0.566 121.741 121.300 -0.208 0.000 2.516 340 W HA 0.343 5.005 4.660 0.002 0.000 0.343 340 W C 0.336 176.776 176.519 -0.132 0.000 1.094 340 W CA -0.793 56.332 57.345 -0.366 0.000 1.250 340 W CB 0.122 29.179 29.460 -0.672 0.000 1.308 340 W HN 0.522 nan 8.180 nan 0.000 0.588 341 N N 1.554 120.261 118.700 0.011 0.000 2.369 341 N HA 0.143 4.884 4.740 0.002 0.000 0.287 341 N C -1.465 174.148 175.510 0.173 0.000 1.067 341 N CA -0.477 52.661 53.050 0.147 0.000 0.888 341 N CB 1.257 39.756 38.487 0.021 0.000 1.616 341 N HN 0.334 nan 8.380 nan 0.000 0.482 342 D N 1.428 121.973 120.400 0.242 0.000 2.389 342 D HA 0.327 4.969 4.640 0.002 0.000 0.247 342 D C -0.210 176.184 176.300 0.157 0.000 1.128 342 D CA -0.012 54.113 54.000 0.208 0.000 0.884 342 D CB 1.331 42.261 40.800 0.216 0.000 1.194 342 D HN 0.488 nan 8.370 nan 0.000 0.441 343 R N 0.724 121.326 120.500 0.170 0.000 2.740 343 R HA 0.628 4.969 4.340 0.002 0.000 0.273 343 R C -1.362 175.044 176.300 0.176 0.000 0.998 343 R CA -0.760 55.434 56.100 0.157 0.000 0.900 343 R CB 1.641 32.021 30.300 0.133 0.000 1.223 343 R HN 0.523 nan 8.270 nan 0.000 0.466 344 A N 2.062 124.968 122.820 0.144 0.000 2.546 344 A HA 0.111 4.433 4.320 0.002 0.000 0.243 344 A C 0.959 178.653 177.584 0.183 0.000 1.063 344 A CA -0.031 52.078 52.037 0.121 0.000 0.757 344 A CB -0.391 18.667 19.000 0.097 0.000 0.991 344 A HN 0.982 nan 8.150 nan 0.000 0.503 345 c N 2.353 121.001 118.600 0.081 0.000 2.419 345 c HA -0.037 4.534 4.570 0.002 0.000 0.283 345 c C 2.583 176.768 174.090 0.158 0.000 1.373 345 c CA 0.952 57.300 56.329 0.032 0.000 1.781 345 c CB -1.445 40.980 42.510 -0.142 0.000 1.886 345 c HN 0.998 nan 8.230 nan 0.000 0.520 346 G N 0.211 109.098 108.800 0.145 0.000 2.534 346 G HA2 -0.037 3.924 3.960 0.002 0.000 0.217 346 G HA3 -0.037 3.924 3.960 0.002 0.000 0.217 346 G C 0.634 175.649 174.900 0.192 0.000 1.128 346 G CA 0.273 45.459 45.100 0.144 0.000 0.784 346 G HN 0.485 nan 8.290 nan 0.000 0.542 347 E N 0.686 121.037 120.200 0.251 0.000 2.392 347 E HA 0.214 4.566 4.350 0.002 0.000 0.259 347 E C -0.111 176.669 176.600 0.301 0.000 1.108 347 E CA 0.137 56.669 56.400 0.221 0.000 0.916 347 E CB 0.838 30.637 29.700 0.164 0.000 0.989 347 E HN 0.234 nan 8.360 nan 0.000 0.432 348 K N 2.450 122.950 120.400 0.167 0.000 2.183 348 K HA 0.405 4.726 4.320 0.002 0.000 0.274 348 K C 0.194 176.796 176.600 0.004 0.000 1.009 348 K CA -0.646 55.741 56.287 0.166 0.000 0.888 348 K CB 1.213 33.785 32.500 0.120 0.000 1.078 348 K HN 0.119 nan 8.250 nan 0.000 0.459 349 R N 1.464 121.941 120.500 -0.038 0.000 2.836 349 R HA 0.336 4.677 4.340 0.002 0.000 0.269 349 R C -0.886 175.386 176.300 -0.046 0.000 1.010 349 R CA -1.351 54.597 56.100 -0.254 0.000 0.930 349 R CB 0.878 30.613 30.300 -0.943 0.000 1.218 349 R HN 0.446 nan 8.270 nan 0.000 0.473 350 L N 1.365 122.542 121.223 -0.076 0.000 2.540 350 L HA 0.048 4.389 4.340 0.002 0.000 0.276 350 L C -0.533 176.328 176.870 -0.015 0.000 1.212 350 L CA 0.397 55.214 54.840 -0.038 0.000 0.893 350 L CB 0.526 42.545 42.059 -0.068 0.000 1.138 350 L HN 0.268 nan 8.230 nan 0.000 0.491 351 V N 6.471 126.355 119.914 -0.051 0.000 2.408 351 V HA 0.361 4.482 4.120 0.002 0.000 0.267 351 V C -0.124 175.907 176.094 -0.105 0.000 1.047 351 V CA -0.411 61.855 62.300 -0.058 0.000 0.937 351 V CB 1.116 32.865 31.823 -0.123 0.000 0.999 351 V HN 0.543 nan 8.190 nan 0.000 0.472 352 V N 4.731 124.615 119.914 -0.049 0.000 2.525 352 V HA 0.440 4.562 4.120 0.002 0.000 0.299 352 V C -0.169 175.923 176.094 -0.003 0.000 1.034 352 V CA -0.477 61.803 62.300 -0.033 0.000 0.863 352 V CB 1.773 33.558 31.823 -0.063 0.000 0.999 352 V HN 0.965 nan 8.190 nan 0.000 0.423 353 c N 3.525 122.133 118.600 0.013 0.000 2.486 353 c HA 0.818 5.390 4.570 0.002 0.000 0.348 353 c C 0.095 174.127 174.090 -0.097 0.000 1.203 353 c CA -0.755 55.506 56.329 -0.113 0.000 1.911 353 c CB 1.409 43.758 42.510 -0.269 0.000 2.340 353 c HN 1.016 nan 8.230 nan 0.000 0.511 354 E N 0.370 120.370 120.200 -0.333 0.000 2.238 354 E HA 0.790 5.141 4.350 0.002 0.000 0.267 354 E C -1.693 174.522 176.600 -0.642 0.000 0.887 354 E CA -0.337 55.878 56.400 -0.308 0.000 0.769 354 E CB 1.399 30.972 29.700 -0.211 0.000 1.187 354 E HN 0.514 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.889 119.950 -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 57.959 58.000 -0.069 0.000 1.383 355 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574