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 3hhz_1_D DATA FIRST_RESID 193 DATA SEQUENCE AVSDVWSLSK TSMTFQPKKA SLQPLTISLD ELFSSRGEFI SVGGNGRMSH DATA SEQUENCE KEAILLGLRY KKLYNQARVK YSL 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 193 A HA 0.000 nan 4.320 nan 0.000 0.000 193 A C 0.000 177.476 177.584 -0.181 0.000 0.000 193 A CA 0.000 51.904 52.037 -0.221 0.000 0.000 193 A CB 0.000 18.651 19.000 -0.582 0.000 0.000 194 V N 0.194 120.104 119.914 -0.007 0.000 2.320 194 V HA 0.808 4.928 4.120 -0.000 0.000 0.268 194 V C -0.151 176.024 176.094 0.135 0.000 1.021 194 V CA -0.239 62.083 62.300 0.037 0.000 0.813 194 V CB 0.041 31.873 31.823 0.015 0.000 1.054 194 V HN 0.838 nan 8.190 nan 0.000 0.444 195 S N 1.672 117.513 115.700 0.236 0.000 2.671 195 S HA 0.486 4.956 4.470 -0.000 0.000 0.299 195 S C 0.516 175.240 174.600 0.208 0.000 1.116 195 S CA -0.479 57.878 58.200 0.263 0.000 0.912 195 S CB 2.414 65.856 63.200 0.403 0.000 1.130 195 S HN 0.729 nan 8.310 nan 0.000 0.501 196 D N 0.435 120.923 120.400 0.147 0.000 2.137 196 D HA -0.037 4.603 4.640 -0.000 0.000 0.202 196 D C 1.171 177.535 176.300 0.107 0.000 0.970 196 D CA 0.953 55.015 54.000 0.102 0.000 0.837 196 D CB 0.293 41.133 40.800 0.067 0.000 0.981 196 D HN 0.228 nan 8.370 nan 0.000 0.475 197 V N -0.097 119.887 119.914 0.117 0.000 3.444 197 V HA 0.126 4.246 4.120 -0.000 0.000 0.308 197 V C 1.096 177.258 176.094 0.113 0.000 1.371 197 V CA -0.197 62.160 62.300 0.095 0.000 1.141 197 V CB -0.408 31.461 31.823 0.076 0.000 1.037 197 V HN 0.246 nan 8.190 nan 0.000 0.433 198 W N -0.384 120.922 121.300 0.009 0.000 2.640 198 W HA -0.069 4.591 4.660 -0.000 0.000 0.268 198 W C 2.403 178.892 176.519 -0.050 0.000 1.263 198 W CA 0.751 58.066 57.345 -0.051 0.000 1.344 198 W CB 0.455 29.903 29.460 -0.019 0.000 1.093 198 W HN 0.262 nan 8.180 nan 0.000 0.603 199 S N 0.615 116.476 115.700 0.270 0.000 2.392 199 S HA -0.187 4.283 4.470 -0.000 0.000 0.232 199 S C 1.030 175.701 174.600 0.118 0.000 1.041 199 S CA 0.764 59.041 58.200 0.129 0.000 1.026 199 S CB -0.519 62.722 63.200 0.069 0.000 0.845 199 S HN -0.026 nan 8.310 nan 0.000 0.465 200 L N 2.997 124.298 121.223 0.129 0.000 2.650 200 L HA 0.156 4.496 4.340 -0.000 0.000 0.239 200 L C 1.053 178.035 176.870 0.186 0.000 1.412 200 L CA 0.421 55.318 54.840 0.095 0.000 1.219 200 L CB -1.593 40.464 42.059 -0.004 0.000 1.534 200 L HN 0.249 nan 8.230 nan 0.000 0.430 201 S N -1.724 114.096 115.700 0.201 0.000 2.583 201 S HA 0.233 4.702 4.470 -0.000 0.000 0.239 201 S C 1.005 175.675 174.600 0.116 0.000 0.966 201 S CA -0.396 57.944 58.200 0.233 0.000 0.973 201 S CB 0.345 63.654 63.200 0.181 0.000 0.794 201 S HN 0.475 nan 8.310 nan 0.000 0.463 202 K N 0.058 120.511 120.400 0.089 0.000 2.618 202 K HA 0.152 4.472 4.320 -0.000 0.000 0.205 202 K C -0.644 175.988 176.600 0.054 0.000 1.445 202 K CA 0.070 56.391 56.287 0.056 0.000 1.034 202 K CB 1.128 33.645 32.500 0.028 0.000 1.209 202 K HN 0.183 nan 8.250 nan 0.000 0.627 203 T N 0.749 115.344 114.554 0.069 0.000 2.856 203 T HA 0.157 4.507 4.350 -0.000 0.000 0.292 203 T C -0.055 174.700 174.700 0.092 0.000 0.980 203 T CA -0.094 62.039 62.100 0.055 0.000 1.091 203 T CB 1.624 70.496 68.868 0.006 0.000 0.936 203 T HN -0.045 nan 8.240 nan 0.000 0.503 204 S N 2.889 118.627 115.700 0.064 0.000 2.564 204 S HA 0.400 4.870 4.470 -0.000 0.000 0.278 204 S C -0.211 174.442 174.600 0.088 0.000 1.333 204 S CA -0.563 57.677 58.200 0.066 0.000 1.048 204 S CB 0.006 63.226 63.200 0.033 0.000 0.900 204 S HN 0.559 nan 8.310 nan 0.000 0.505 205 M N 4.842 124.496 119.600 0.089 0.000 1.980 205 M HA 0.166 4.646 4.480 -0.000 0.000 0.282 205 M C -0.419 175.882 176.300 0.002 0.000 0.878 205 M CA -0.372 54.952 55.300 0.040 0.000 0.900 205 M CB 0.996 33.669 32.600 0.122 0.000 1.577 205 M HN 0.823 nan 8.290 nan 0.000 0.396 206 T N 0.397 114.895 114.554 -0.094 0.000 2.727 206 T HA 0.502 4.852 4.350 -0.000 0.000 0.295 206 T C -0.395 174.193 174.700 -0.187 0.000 0.915 206 T CA -0.168 61.891 62.100 -0.069 0.000 1.066 206 T CB -0.280 68.556 68.868 -0.052 0.000 0.891 206 T HN 0.280 nan 8.240 nan 0.000 0.516 207 F N 2.942 122.821 119.950 -0.118 0.000 2.350 207 F HA 0.281 4.808 4.527 0.000 0.000 0.365 207 F C 1.039 176.751 175.800 -0.145 0.000 1.122 207 F CA -0.961 56.955 58.000 -0.140 0.000 1.139 207 F CB 1.195 40.052 39.000 -0.238 0.000 1.220 207 F HN 0.410 nan 8.300 nan 0.000 0.499 208 Q N 5.336 125.173 119.800 0.062 0.000 2.286 208 Q HA 0.190 4.530 4.340 -0.000 0.000 0.267 208 Q C -2.061 174.031 176.000 0.154 0.000 1.028 208 Q CA -1.466 54.378 55.803 0.068 0.000 0.901 208 Q CB 1.034 29.796 28.738 0.040 0.000 1.183 208 Q HN 0.345 nan 8.270 nan 0.000 0.392 209 P HA 0.079 nan 4.420 nan 0.000 0.342 209 P C 0.474 177.884 177.300 0.183 0.000 1.369 209 P CA -0.189 63.117 63.100 0.343 0.000 0.800 209 P CB 0.712 32.626 31.700 0.357 0.000 1.884 210 K N -0.232 120.246 120.400 0.129 0.000 1.965 210 K HA -0.089 4.231 4.320 -0.000 0.000 0.214 210 K C 1.439 178.071 176.600 0.054 0.000 1.046 210 K CA 1.566 57.891 56.287 0.063 0.000 0.944 210 K CB -0.210 32.307 32.500 0.028 0.000 0.726 210 K HN 0.411 nan 8.250 nan 0.000 0.441 211 K N -1.913 118.518 120.400 0.051 0.000 2.359 211 K HA 0.338 4.658 4.320 -0.000 0.000 0.315 211 K C 0.923 177.548 176.600 0.041 0.000 1.027 211 K CA 0.185 56.496 56.287 0.040 0.000 0.806 211 K CB 0.062 32.578 32.500 0.026 0.000 3.499 211 K HN 0.027 nan 8.250 nan 0.000 1.216 212 A N 1.376 124.215 122.820 0.032 0.000 2.390 212 A HA 0.156 4.476 4.320 -0.000 0.000 0.232 212 A C 1.823 179.425 177.584 0.031 0.000 1.233 212 A CA 0.694 52.749 52.037 0.031 0.000 0.907 212 A CB -0.417 18.596 19.000 0.022 0.000 0.967 212 A HN 0.602 nan 8.150 nan 0.000 0.512 213 S N -0.146 115.573 115.700 0.033 0.000 2.383 213 S HA 0.118 4.588 4.470 -0.000 0.000 0.227 213 S C 0.621 175.244 174.600 0.038 0.000 1.026 213 S CA 0.669 58.886 58.200 0.028 0.000 0.981 213 S CB -0.399 62.812 63.200 0.020 0.000 0.818 213 S HN 0.377 nan 8.310 nan 0.000 0.472 214 L N 0.218 121.478 121.223 0.062 0.000 2.327 214 L HA 0.525 4.865 4.340 -0.000 0.000 0.258 214 L C -0.412 176.517 176.870 0.099 0.000 1.024 214 L CA -0.876 54.016 54.840 0.087 0.000 0.825 214 L CB 2.024 44.157 42.059 0.123 0.000 1.386 214 L HN 0.078 nan 8.230 nan 0.000 0.417 215 Q N 0.709 120.563 119.800 0.090 0.000 2.257 215 Q HA 0.437 4.777 4.340 -0.000 0.000 0.262 215 Q C -2.339 173.678 176.000 0.029 0.000 0.997 215 Q CA -1.838 53.999 55.803 0.056 0.000 0.873 215 Q CB 1.899 30.658 28.738 0.035 0.000 1.312 215 Q HN 0.290 nan 8.270 nan 0.000 0.450 216 P HA -0.056 nan 4.420 nan 0.000 0.266 216 P C -0.995 176.238 177.300 -0.111 0.000 1.193 216 P CA -0.074 62.977 63.100 -0.082 0.000 0.770 216 P CB 0.365 32.048 31.700 -0.028 0.000 0.836 217 L N 3.719 124.813 121.223 -0.215 0.000 2.315 217 L HA 0.212 4.552 4.340 -0.000 0.000 0.278 217 L C 0.175 177.035 176.870 -0.017 0.000 1.088 217 L CA -0.039 54.709 54.840 -0.154 0.000 0.899 217 L CB -0.455 41.416 42.059 -0.313 0.000 1.277 217 L HN 0.351 nan 8.230 nan 0.000 0.431 218 T N 2.646 117.203 114.554 0.005 0.000 3.121 218 T HA 0.222 4.572 4.350 -0.000 0.000 0.256 218 T C 0.226 174.957 174.700 0.052 0.000 0.942 218 T CA -0.081 62.042 62.100 0.038 0.000 1.158 218 T CB -0.538 68.343 68.868 0.023 0.000 0.963 218 T HN 0.485 nan 8.240 nan 0.000 0.660 219 I N 1.924 122.551 120.570 0.094 0.000 2.707 219 I HA 0.690 4.860 4.170 -0.000 0.000 0.309 219 I C 0.072 176.249 176.117 0.100 0.000 1.001 219 I CA -0.407 60.944 61.300 0.085 0.000 1.129 219 I CB 2.012 40.058 38.000 0.077 0.000 1.308 219 I HN 0.683 nan 8.210 nan 0.000 0.466 220 S N 3.962 119.709 115.700 0.078 0.000 2.688 220 S HA 0.430 4.900 4.470 -0.000 0.000 0.275 220 S C 0.078 174.724 174.600 0.075 0.000 1.175 220 S CA -0.710 57.547 58.200 0.096 0.000 0.818 220 S CB 1.388 64.646 63.200 0.096 0.000 1.157 220 S HN 0.647 nan 8.310 nan 0.000 0.482 221 L N 1.370 122.655 121.223 0.103 0.000 2.610 221 L HA 0.185 4.525 4.340 -0.000 0.000 0.232 221 L C 0.882 177.863 176.870 0.185 0.000 1.149 221 L CA 0.733 55.628 54.840 0.091 0.000 0.872 221 L CB -0.140 41.900 42.059 -0.031 0.000 0.992 221 L HN 0.660 nan 8.230 nan 0.000 0.447 222 D N -0.824 119.661 120.400 0.141 0.000 2.423 222 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 222 D C 1.857 178.180 176.300 0.038 0.000 1.068 222 D CA 0.305 54.380 54.000 0.124 0.000 0.860 222 D CB 0.509 41.367 40.800 0.097 0.000 0.992 222 D HN 0.264 nan 8.370 nan 0.000 0.504 223 E N 0.174 120.379 120.200 0.009 0.000 2.442 223 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 223 E C 1.584 178.129 176.600 -0.091 0.000 1.030 223 E CA 0.321 56.715 56.400 -0.010 0.000 0.869 223 E CB 0.161 29.871 29.700 0.017 0.000 0.857 223 E HN 0.372 nan 8.360 nan 0.000 0.505 224 L N -0.986 120.089 121.223 -0.246 0.000 2.537 224 L HA 0.318 4.658 4.340 -0.000 0.000 0.224 224 L C 0.151 176.215 176.870 -1.342 0.000 1.065 224 L CA 0.214 54.661 54.840 -0.655 0.000 0.860 224 L CB 0.239 41.923 42.059 -0.624 0.000 1.086 224 L HN -0.119 nan 8.230 nan 0.000 0.482 225 F N -1.934 117.817 119.950 -0.332 0.000 2.588 225 F HA 0.379 4.906 4.527 -0.000 0.000 0.310 225 F C 0.938 176.704 175.800 -0.058 0.000 1.082 225 F CA -0.538 57.317 58.000 -0.241 0.000 0.929 225 F CB 1.841 40.809 39.000 -0.054 0.000 1.254 225 F HN -0.396 nan 8.300 nan 0.000 0.455 226 S N 0.418 116.222 115.700 0.174 0.000 2.303 226 S HA 0.009 4.479 4.470 -0.000 0.000 0.207 226 S C 1.516 176.192 174.600 0.125 0.000 1.025 226 S CA 1.660 59.932 58.200 0.119 0.000 0.953 226 S CB 0.075 63.334 63.200 0.098 0.000 0.932 226 S HN 0.687 nan 8.310 nan 0.000 0.472 227 S N -0.516 115.285 115.700 0.169 0.000 4.193 227 S HA 0.276 4.746 4.470 -0.000 0.000 0.211 227 S C 0.925 175.664 174.600 0.231 0.000 1.162 227 S CA 0.319 58.556 58.200 0.062 0.000 1.039 227 S CB -0.207 62.984 63.200 -0.015 0.000 1.371 227 S HN 0.591 nan 8.310 nan 0.000 0.550 228 R N 0.023 120.655 120.500 0.220 0.000 2.471 228 R HA 0.352 4.692 4.340 -0.000 0.000 0.326 228 R C 1.003 177.411 176.300 0.180 0.000 0.875 228 R CA 0.562 56.811 56.100 0.249 0.000 1.102 228 R CB -0.375 30.031 30.300 0.177 0.000 1.749 228 R HN 0.299 nan 8.270 nan 0.000 0.487 229 G N 0.719 109.622 108.800 0.173 0.000 3.440 229 G HA2 0.099 4.059 3.960 -0.000 0.000 0.263 229 G HA3 0.099 4.059 3.960 -0.000 0.000 0.263 229 G C 0.368 175.383 174.900 0.192 0.000 1.236 229 G CA 0.212 45.401 45.100 0.148 0.000 0.927 229 G HN 0.357 nan 8.290 nan 0.000 0.530 230 E N -1.841 118.505 120.200 0.243 0.000 2.314 230 E HA 0.118 4.468 4.350 -0.000 0.000 0.216 230 E C 1.045 177.813 176.600 0.279 0.000 1.048 230 E CA -0.421 56.182 56.400 0.339 0.000 1.575 230 E CB -0.497 29.482 29.700 0.466 0.000 3.354 230 E HN 0.046 nan 8.360 nan 0.000 1.075 231 F N 1.380 121.251 119.950 -0.131 0.000 2.179 231 F HA 0.260 4.787 4.527 -0.000 0.000 0.292 231 F C 0.906 176.506 175.800 -0.335 0.000 1.089 231 F CA 0.732 58.306 58.000 -0.710 0.000 1.295 231 F CB 0.428 38.775 39.000 -1.087 0.000 1.041 231 F HN -0.042 nan 8.300 nan 0.000 0.487 232 I N 1.037 121.544 120.570 -0.104 0.000 3.078 232 I HA 0.110 4.280 4.170 -0.000 0.000 0.296 232 I C 0.524 176.594 176.117 -0.078 0.000 1.195 232 I CA 0.512 61.736 61.300 -0.125 0.000 1.542 232 I CB -1.512 36.517 38.000 0.049 0.000 1.414 232 I HN 0.188 nan 8.210 nan 0.000 0.598 233 S N 0.693 116.322 115.700 -0.118 0.000 2.590 233 S HA 0.122 4.592 4.470 -0.000 0.000 0.281 233 S C 0.421 174.982 174.600 -0.064 0.000 1.068 233 S CA -0.135 58.038 58.200 -0.045 0.000 1.193 233 S CB 1.324 64.542 63.200 0.030 0.000 1.040 233 S HN 0.258 nan 8.310 nan 0.000 0.544 234 V N -0.008 119.836 119.914 -0.117 0.000 2.439 234 V HA 0.838 4.958 4.120 -0.000 0.000 0.277 234 V C 0.396 176.377 176.094 -0.189 0.000 1.008 234 V CA -0.294 61.945 62.300 -0.101 0.000 0.846 234 V CB 0.091 31.904 31.823 -0.017 0.000 1.031 234 V HN 0.546 nan 8.190 nan 0.000 0.441 235 G N 2.572 111.260 108.800 -0.187 0.000 2.338 235 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.296 235 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.296 235 G C 0.466 175.150 174.900 -0.359 0.000 1.040 235 G CA 0.125 45.098 45.100 -0.212 0.000 1.004 235 G HN 1.969 nan 8.290 nan 0.000 0.509 236 G N 0.244 108.762 108.800 -0.471 0.000 2.741 236 G HA2 0.552 4.512 3.960 -0.000 0.000 0.336 236 G HA3 0.552 4.512 3.960 -0.000 0.000 0.336 236 G C 0.137 174.760 174.900 -0.462 0.000 1.022 236 G CA -0.543 44.085 45.100 -0.787 0.000 1.193 236 G HN 0.393 nan 8.290 nan 0.000 0.455 237 N N 0.902 119.405 118.700 -0.327 0.000 2.530 237 N HA 0.409 5.149 4.740 -0.000 0.000 0.283 237 N C 1.159 176.617 175.510 -0.086 0.000 1.238 237 N CA -0.255 52.700 53.050 -0.158 0.000 0.971 237 N CB 1.780 40.204 38.487 -0.105 0.000 1.195 237 N HN 0.280 nan 8.380 nan 0.000 0.583 238 G N -0.695 108.091 108.800 -0.024 0.000 2.921 238 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.213 238 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.213 238 G C 1.250 176.162 174.900 0.021 0.000 1.143 238 G CA -0.074 45.041 45.100 0.024 0.000 0.764 238 G HN 0.436 nan 8.290 nan 0.000 0.542 239 R N -0.109 120.391 120.500 0.001 0.000 2.236 239 R HA 0.193 4.533 4.340 -0.000 0.000 0.208 239 R C 0.860 177.166 176.300 0.010 0.000 1.036 239 R CA -0.104 55.999 56.100 0.004 0.000 1.001 239 R CB -0.270 30.026 30.300 -0.006 0.000 0.896 239 R HN 0.250 nan 8.270 nan 0.000 0.464 240 M N 1.813 121.416 119.600 0.006 0.000 2.261 240 M HA -0.038 4.442 4.480 -0.000 0.000 0.350 240 M C 0.153 176.481 176.300 0.046 0.000 1.343 240 M CA 0.562 55.872 55.300 0.017 0.000 1.003 240 M CB 0.883 33.493 32.600 0.017 0.000 1.848 240 M HN -0.008 nan 8.290 nan 0.000 0.456 241 S N 1.044 116.773 115.700 0.048 0.000 2.585 241 S HA 0.005 4.475 4.470 -0.000 0.000 0.273 241 S C 0.973 175.636 174.600 0.106 0.000 1.339 241 S CA -0.624 57.620 58.200 0.073 0.000 1.028 241 S CB 0.765 64.001 63.200 0.059 0.000 0.906 241 S HN 0.744 nan 8.310 nan 0.000 0.528 242 H N 2.198 121.282 119.070 0.023 0.000 2.289 242 H HA -0.091 4.465 4.556 -0.000 0.000 0.296 242 H C 1.935 177.291 175.328 0.047 0.000 1.091 242 H CA 2.291 58.353 56.048 0.024 0.000 1.274 242 H CB 0.085 29.856 29.762 0.015 0.000 1.364 242 H HN 0.563 nan 8.280 nan 0.000 0.490 243 K N -0.140 120.248 120.400 -0.021 0.000 2.296 243 K HA -0.059 4.261 4.320 -0.000 0.000 0.200 243 K C 1.144 177.757 176.600 0.022 0.000 1.048 243 K CA 0.952 57.219 56.287 -0.033 0.000 0.966 243 K CB 0.329 32.849 32.500 0.034 0.000 0.754 243 K HN 0.360 nan 8.250 nan 0.000 0.466 244 E N -0.530 119.689 120.200 0.032 0.000 2.489 244 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 244 E C 0.997 177.619 176.600 0.037 0.000 1.057 244 E CA 0.365 56.788 56.400 0.037 0.000 0.866 244 E CB 0.850 30.569 29.700 0.032 0.000 0.916 244 E HN 0.334 nan 8.360 nan 0.000 0.500 245 A N 0.339 123.184 122.820 0.041 0.000 2.211 245 A HA 0.144 4.463 4.320 -0.000 0.000 0.208 245 A C 1.944 179.595 177.584 0.111 0.000 1.250 245 A CA -0.207 51.886 52.037 0.092 0.000 0.935 245 A CB 0.267 19.339 19.000 0.120 0.000 0.982 245 A HN 0.018 nan 8.150 nan 0.000 0.490 246 I N -0.196 120.382 120.570 0.014 0.000 2.233 246 I HA -0.145 4.024 4.170 -0.000 0.000 0.243 246 I C 2.333 178.502 176.117 0.087 0.000 1.093 246 I CA 1.108 62.422 61.300 0.025 0.000 1.380 246 I CB -0.958 37.000 38.000 -0.071 0.000 1.067 246 I HN 0.321 nan 8.210 nan 0.000 0.413 247 L N 0.807 122.081 121.223 0.085 0.000 2.129 247 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 247 L C 2.366 179.269 176.870 0.055 0.000 1.087 247 L CA 1.441 56.340 54.840 0.098 0.000 0.757 247 L CB -0.632 41.490 42.059 0.106 0.000 0.896 247 L HN 0.177 nan 8.230 nan 0.000 0.434 248 L N -0.737 120.532 121.223 0.075 0.000 2.056 248 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 248 L C 2.290 179.266 176.870 0.176 0.000 1.078 248 L CA 2.009 56.903 54.840 0.089 0.000 0.749 248 L CB -1.288 40.845 42.059 0.124 0.000 0.901 248 L HN 0.215 nan 8.230 nan 0.000 0.433 249 G N -0.279 108.680 108.800 0.264 0.000 2.535 249 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 249 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 249 G C 1.389 176.268 174.900 -0.034 0.000 1.122 249 G CA 0.382 45.518 45.100 0.060 0.000 0.769 249 G HN 0.345 nan 8.290 nan 0.000 0.549 250 L N 0.392 121.644 121.223 0.047 0.000 2.633 250 L HA 0.061 4.401 4.340 -0.000 0.000 0.235 250 L C 2.581 179.509 176.870 0.098 0.000 1.163 250 L CA 0.845 55.731 54.840 0.078 0.000 0.859 250 L CB -0.568 41.597 42.059 0.177 0.000 0.973 250 L HN 0.346 nan 8.230 nan 0.000 0.451 251 R N -0.935 119.603 120.500 0.063 0.000 2.112 251 R HA -0.170 4.170 4.340 -0.000 0.000 0.216 251 R C 2.245 178.573 176.300 0.046 0.000 1.080 251 R CA 0.622 56.755 56.100 0.056 0.000 0.996 251 R CB -0.267 30.055 30.300 0.037 0.000 0.902 251 R HN 0.218 nan 8.270 nan 0.000 0.449 252 Y N 1.895 122.133 120.300 -0.104 0.000 2.128 252 Y HA -0.174 4.376 4.550 0.000 0.000 0.284 252 Y C 1.549 177.393 175.900 -0.094 0.000 1.154 252 Y CA 1.791 59.809 58.100 -0.135 0.000 1.149 252 Y CB 0.166 38.437 38.460 -0.315 0.000 0.976 252 Y HN -0.110 nan 8.280 nan 0.000 0.505 253 K N 0.589 121.004 120.400 0.025 0.000 2.505 253 K HA -0.027 4.293 4.320 -0.000 0.000 0.192 253 K C 0.140 176.714 176.600 -0.044 0.000 1.025 253 K CA 0.403 56.674 56.287 -0.027 0.000 1.086 253 K CB 0.113 32.634 32.500 0.035 0.000 0.840 253 K HN 0.263 nan 8.250 nan 0.000 0.514 254 K N 0.460 120.837 120.400 -0.038 0.000 3.016 254 K HA -0.160 4.160 4.320 -0.000 0.000 0.262 254 K C 0.131 176.736 176.600 0.009 0.000 1.043 254 K CA 0.746 57.023 56.287 -0.017 0.000 0.761 254 K CB -1.881 30.590 32.500 -0.048 0.000 1.230 254 K HN 0.194 nan 8.250 nan 0.000 0.485 255 L N -3.876 117.365 121.223 0.029 0.000 3.291 255 L HA 0.317 4.656 4.340 -0.000 0.000 0.307 255 L C 1.087 177.980 176.870 0.038 0.000 1.303 255 L CA -0.582 54.270 54.840 0.019 0.000 0.949 255 L CB -0.646 41.418 42.059 0.007 0.000 1.375 255 L HN 0.082 nan 8.230 nan 0.000 0.596 256 Y N 1.492 121.775 120.300 -0.029 0.000 2.130 256 Y HA -0.031 4.519 4.550 -0.000 0.000 0.287 256 Y C 1.799 177.681 175.900 -0.030 0.000 1.124 256 Y CA 2.051 60.134 58.100 -0.029 0.000 1.118 256 Y CB 0.006 38.457 38.460 -0.015 0.000 0.994 256 Y HN 0.379 nan 8.280 nan 0.000 0.497 257 N N -0.195 118.410 118.700 -0.158 0.000 2.300 257 N HA -0.131 4.609 4.740 -0.000 0.000 0.179 257 N C 1.835 177.233 175.510 -0.186 0.000 1.016 257 N CA 0.888 53.794 53.050 -0.241 0.000 0.876 257 N CB -0.221 38.252 38.487 -0.024 0.000 0.979 257 N HN 0.476 nan 8.380 nan 0.000 0.432 258 Q N 0.361 120.093 119.800 -0.113 0.000 2.135 258 Q HA -0.004 4.335 4.340 -0.000 0.000 0.204 258 Q C -0.046 175.860 176.000 -0.157 0.000 0.981 258 Q CA 1.094 56.834 55.803 -0.104 0.000 0.856 258 Q CB 0.063 28.767 28.738 -0.058 0.000 0.902 258 Q HN 0.338 nan 8.270 nan 0.000 0.425 259 A N 0.129 122.847 122.820 -0.170 0.000 3.158 259 A HA 0.357 4.677 4.320 -0.000 0.000 0.319 259 A C 0.391 177.819 177.584 -0.261 0.000 1.204 259 A CA -0.470 51.445 52.037 -0.202 0.000 0.992 259 A CB 0.347 19.356 19.000 0.015 0.000 1.110 259 A HN 0.276 nan 8.150 nan 0.000 0.519 260 R N -0.031 120.290 120.500 -0.298 0.000 2.622 260 R HA 0.136 4.476 4.340 -0.000 0.000 0.180 260 R C 0.703 176.881 176.300 -0.203 0.000 0.813 260 R CA 1.139 57.065 56.100 -0.290 0.000 1.049 260 R CB -0.170 29.897 30.300 -0.388 0.000 1.438 260 R HN 0.352 nan 8.270 nan 0.000 0.636 261 V N 1.990 121.784 119.914 -0.200 0.000 3.602 261 V HA 0.195 4.315 4.120 -0.000 0.000 0.289 261 V C 0.467 176.439 176.094 -0.202 0.000 1.265 261 V CA 0.932 63.137 62.300 -0.159 0.000 1.202 261 V CB -0.305 31.442 31.823 -0.126 0.000 1.012 261 V HN 0.305 nan 8.190 nan 0.000 0.431 262 K N -0.936 119.276 120.400 -0.313 0.000 2.363 262 K HA 0.240 4.560 4.320 -0.000 0.000 0.215 262 K C -0.141 176.218 176.600 -0.401 0.000 1.179 262 K CA 0.215 56.196 56.287 -0.509 0.000 0.856 262 K CB 0.328 32.236 32.500 -0.986 0.000 1.371 262 K HN 0.352 nan 8.250 nan 0.000 0.455 263 Y N 1.307 121.586 120.300 -0.035 0.000 2.596 263 Y HA 0.225 4.775 4.550 -0.000 0.000 0.326 263 Y C 0.436 176.365 175.900 0.050 0.000 1.167 263 Y CA -1.880 56.230 58.100 0.017 0.000 1.246 263 Y CB 0.962 39.431 38.460 0.014 0.000 1.347 263 Y HN -0.051 nan 8.280 nan 0.000 0.515 264 S N 1.540 117.422 115.700 0.304 0.000 2.473 264 S HA 0.509 4.979 4.470 -0.000 0.000 0.312 264 S C -0.608 174.188 174.600 0.327 0.000 1.087 264 S CA -0.574 57.760 58.200 0.223 0.000 1.077 264 S CB -0.800 62.492 63.200 0.153 0.000 1.065 264 S HN 0.430 nan 8.310 nan 0.000 0.510 265 L N 0.000 121.385 121.223 0.270 0.000 2.949 265 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 265 L CA 0.000 55.050 54.840 0.349 0.000 0.813 265 L CB 0.000 42.166 42.059 0.178 0.000 0.961 265 L HN 0.000 nan 8.230 nan 0.000 0.502