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_C 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 0.000 177.652 177.584 0.114 0.000 0.000 193 A CA 0.000 52.117 52.037 0.133 0.000 0.000 193 A CB 0.000 19.054 19.000 0.091 0.000 0.000 194 V N -3.891 116.112 119.914 0.147 0.000 3.167 194 V HA 0.951 5.071 4.120 0.000 0.000 0.310 194 V C 0.725 176.892 176.094 0.122 0.000 1.207 194 V CA -0.087 62.268 62.300 0.092 0.000 1.059 194 V CB 0.672 32.516 31.823 0.035 0.000 1.079 194 V HN 1.147 nan 8.190 nan 0.000 0.446 195 S N 0.204 115.954 115.700 0.083 0.000 3.790 195 S HA -0.281 4.189 4.470 0.000 0.000 0.628 195 S C 0.576 175.247 174.600 0.118 0.000 2.348 195 S CA 1.707 59.971 58.200 0.107 0.000 3.927 195 S CB -1.547 61.757 63.200 0.173 0.000 0.236 195 S HN 1.436 nan 8.310 nan 0.000 0.953 196 D N -1.784 118.706 120.400 0.150 0.000 1.927 196 D HA 0.226 4.866 4.640 0.000 0.000 0.390 196 D C 1.268 177.643 176.300 0.125 0.000 1.045 196 D CA 0.653 54.721 54.000 0.115 0.000 0.947 196 D CB -0.191 40.656 40.800 0.079 0.000 1.818 196 D HN 0.203 nan 8.370 nan 0.000 0.543 197 V N 1.205 121.224 119.914 0.174 0.000 2.759 197 V HA -0.104 4.016 4.120 0.000 0.000 0.256 197 V C 1.810 178.005 176.094 0.169 0.000 1.080 197 V CA 1.113 63.515 62.300 0.169 0.000 1.101 197 V CB -0.580 31.392 31.823 0.249 0.000 0.698 197 V HN 0.451 nan 8.190 nan 0.000 0.477 198 W N 0.837 122.104 121.300 -0.055 0.000 2.611 198 W HA -0.146 4.514 4.660 0.000 0.000 0.251 198 W C 2.192 178.659 176.519 -0.086 0.000 1.265 198 W CA 0.909 58.175 57.345 -0.132 0.000 1.295 198 W CB 0.170 29.570 29.460 -0.100 0.000 1.129 198 W HN 0.390 nan 8.180 nan 0.000 0.630 199 S N 1.364 117.028 115.700 -0.059 0.000 2.382 199 S HA -0.207 4.263 4.470 0.000 0.000 0.228 199 S C 1.599 176.061 174.600 -0.231 0.000 1.027 199 S CA 1.488 59.601 58.200 -0.145 0.000 0.991 199 S CB -0.666 62.495 63.200 -0.065 0.000 0.823 199 S HN 0.419 nan 8.310 nan 0.000 0.469 200 L N 1.670 122.760 121.223 -0.223 0.000 2.645 200 L HA 0.341 4.681 4.340 0.000 0.000 0.234 200 L C 1.661 178.383 176.870 -0.247 0.000 1.165 200 L CA 0.138 54.817 54.840 -0.269 0.000 0.944 200 L CB -0.800 41.021 42.059 -0.397 0.000 1.149 200 L HN 0.193 nan 8.230 nan 0.000 0.446 201 S N -1.367 114.097 115.700 -0.393 0.000 2.561 201 S HA 0.044 4.514 4.470 0.000 0.000 0.225 201 S C 1.716 176.125 174.600 -0.317 0.000 0.977 201 S CA 0.055 57.968 58.200 -0.477 0.000 0.926 201 S CB -0.096 62.340 63.200 -1.273 0.000 0.769 201 S HN 0.422 nan 8.310 nan 0.000 0.533 202 K N 1.839 122.084 120.400 -0.258 0.000 2.166 202 K HA 0.079 4.399 4.320 0.000 0.000 0.201 202 K C 0.995 177.534 176.600 -0.102 0.000 1.052 202 K CA 0.953 57.141 56.287 -0.166 0.000 0.969 202 K CB -0.553 31.854 32.500 -0.154 0.000 0.761 202 K HN 0.670 nan 8.250 nan 0.000 0.459 203 T N 0.592 115.087 114.554 -0.099 0.000 2.897 203 T HA 0.267 4.617 4.350 0.000 0.000 0.294 203 T C 0.440 175.163 174.700 0.039 0.000 1.004 203 T CA -0.765 61.301 62.100 -0.057 0.000 1.106 203 T CB 1.461 70.267 68.868 -0.105 0.000 0.949 203 T HN 0.091 nan 8.240 nan 0.000 0.520 204 S N 3.016 118.728 115.700 0.020 0.000 2.651 204 S HA 0.721 5.191 4.470 0.000 0.000 0.291 204 S C -0.290 174.306 174.600 -0.007 0.000 1.141 204 S CA -1.122 57.086 58.200 0.014 0.000 1.027 204 S CB 0.968 64.145 63.200 -0.038 0.000 1.043 204 S HN 0.785 nan 8.310 nan 0.000 0.530 205 M N 1.570 121.105 119.600 -0.108 0.000 2.578 205 M HA 0.449 4.930 4.480 0.000 0.000 0.321 205 M C -1.034 175.016 176.300 -0.417 0.000 1.182 205 M CA -0.407 54.715 55.300 -0.295 0.000 0.965 205 M CB 2.479 34.820 32.600 -0.431 0.000 1.694 205 M HN 0.827 nan 8.290 nan 0.000 0.461 206 T N 2.280 116.499 114.554 -0.558 0.000 2.881 206 T HA 0.581 4.931 4.350 0.000 0.000 0.291 206 T C -1.130 173.254 174.700 -0.527 0.000 0.990 206 T CA -0.473 61.371 62.100 -0.427 0.000 0.976 206 T CB 0.538 69.281 68.868 -0.208 0.000 0.970 206 T HN 0.253 nan 8.240 nan 0.000 0.438 207 F N 1.875 121.765 119.950 -0.099 0.000 2.436 207 F HA 0.570 5.097 4.527 0.000 0.000 0.340 207 F C 0.590 176.386 175.800 -0.007 0.000 1.113 207 F CA -1.119 56.846 58.000 -0.059 0.000 1.022 207 F CB 1.600 40.549 39.000 -0.085 0.000 1.128 207 F HN 0.337 nan 8.300 nan 0.000 0.466 208 Q N 5.589 125.532 119.800 0.238 0.000 2.288 208 Q HA 0.324 4.664 4.340 0.000 0.000 0.254 208 Q C -2.380 173.793 176.000 0.288 0.000 0.932 208 Q CA -2.030 53.891 55.803 0.196 0.000 0.902 208 Q CB 0.892 29.704 28.738 0.122 0.000 1.203 208 Q HN 0.201 nan 8.270 nan 0.000 0.415 209 P HA -0.041 nan 4.420 nan 0.000 0.269 209 P C -0.589 176.735 177.300 0.040 0.000 1.217 209 P CA 0.209 63.427 63.100 0.197 0.000 0.783 209 P CB 0.798 32.580 31.700 0.137 0.000 0.898 210 K N 0.164 120.509 120.400 -0.092 0.000 2.334 210 K HA 0.107 4.427 4.320 0.000 0.000 0.195 210 K C 1.022 177.581 176.600 -0.068 0.000 1.045 210 K CA 0.693 56.932 56.287 -0.081 0.000 1.004 210 K CB 0.326 32.748 32.500 -0.131 0.000 0.837 210 K HN 0.395 nan 8.250 nan 0.000 0.510 211 K N -1.477 118.875 120.400 -0.080 0.000 2.261 211 K HA 0.404 4.724 4.320 0.000 0.000 0.242 211 K C 0.326 176.908 176.600 -0.030 0.000 1.083 211 K CA -0.274 55.980 56.287 -0.056 0.000 0.880 211 K CB 1.515 33.973 32.500 -0.071 0.000 1.353 211 K HN -0.174 nan 8.250 nan 0.000 0.486 212 A N 0.183 122.989 122.820 -0.023 0.000 2.030 212 A HA -0.046 4.274 4.320 0.000 0.000 0.215 212 A C 1.403 178.983 177.584 -0.006 0.000 1.164 212 A CA 1.167 53.198 52.037 -0.010 0.000 0.697 212 A CB -0.266 18.729 19.000 -0.009 0.000 0.827 212 A HN 0.567 nan 8.150 nan 0.000 0.457 213 S N -0.691 115.001 115.700 -0.013 0.000 2.710 213 S HA 0.516 4.986 4.470 0.000 0.000 0.224 213 S C 0.062 174.662 174.600 0.000 0.000 0.948 213 S CA -0.297 57.898 58.200 -0.007 0.000 0.949 213 S CB -0.528 62.664 63.200 -0.013 0.000 0.778 213 S HN 0.291 nan 8.310 nan 0.000 0.498 214 L N 1.069 122.296 121.223 0.006 0.000 2.362 214 L HA 0.540 4.880 4.340 0.000 0.000 0.271 214 L C -0.099 176.818 176.870 0.077 0.000 1.002 214 L CA -0.517 54.345 54.840 0.036 0.000 0.818 214 L CB 2.153 44.205 42.059 -0.011 0.000 1.298 214 L HN 0.163 nan 8.230 nan 0.000 0.420 215 Q N 1.977 121.847 119.800 0.116 0.000 2.248 215 Q HA 0.487 4.827 4.340 0.000 0.000 0.263 215 Q C -2.379 173.724 176.000 0.171 0.000 1.007 215 Q CA -1.885 53.982 55.803 0.107 0.000 0.877 215 Q CB 2.320 31.098 28.738 0.066 0.000 1.315 215 Q HN 0.287 nan 8.270 nan 0.000 0.454 216 P HA -0.011 nan 4.420 nan 0.000 0.269 216 P C -1.110 176.146 177.300 -0.073 0.000 1.215 216 P CA -0.118 63.023 63.100 0.069 0.000 0.780 216 P CB 0.368 32.081 31.700 0.022 0.000 0.898 217 L N 2.799 123.845 121.223 -0.295 0.000 2.282 217 L HA 0.274 4.614 4.340 0.000 0.000 0.287 217 L C -0.424 176.343 176.870 -0.172 0.000 1.075 217 L CA 0.356 54.958 54.840 -0.397 0.000 0.839 217 L CB -0.202 41.323 42.059 -0.889 0.000 1.219 217 L HN 0.265 nan 8.230 nan 0.000 0.434 218 T N 5.854 120.335 114.554 -0.122 0.000 2.733 218 T HA 0.560 4.910 4.350 0.000 0.000 0.294 218 T C -0.404 174.253 174.700 -0.072 0.000 0.956 218 T CA -0.126 61.912 62.100 -0.103 0.000 0.987 218 T CB 0.909 69.729 68.868 -0.080 0.000 0.920 218 T HN 0.388 nan 8.240 nan 0.000 0.470 219 I N 2.018 122.548 120.570 -0.067 0.000 2.730 219 I HA 0.646 4.816 4.170 0.000 0.000 0.298 219 I C -0.511 175.586 176.117 -0.033 0.000 1.089 219 I CA -0.219 61.064 61.300 -0.028 0.000 1.041 219 I CB 2.413 40.426 38.000 0.022 0.000 1.235 219 I HN 0.593 nan 8.210 nan 0.000 0.423 220 S N 4.128 119.820 115.700 -0.014 0.000 2.568 220 S HA 0.474 4.944 4.470 0.000 0.000 0.293 220 S C 0.334 174.945 174.600 0.019 0.000 1.089 220 S CA -0.523 57.675 58.200 -0.002 0.000 0.945 220 S CB 1.452 64.644 63.200 -0.013 0.000 1.077 220 S HN 0.646 nan 8.310 nan 0.000 0.485 221 L N 2.521 123.766 121.223 0.037 0.000 2.179 221 L HA 0.148 4.488 4.340 0.000 0.000 0.208 221 L C 1.615 178.576 176.870 0.153 0.000 1.096 221 L CA 1.736 56.649 54.840 0.120 0.000 0.779 221 L CB -0.374 41.771 42.059 0.143 0.000 0.922 221 L HN 0.689 nan 8.230 nan 0.000 0.443 222 D N -0.621 119.753 120.400 -0.043 0.000 2.144 222 D HA -0.170 4.470 4.640 0.000 0.000 0.199 222 D C 2.049 178.422 176.300 0.121 0.000 0.984 222 D CA 0.897 54.891 54.000 -0.010 0.000 0.834 222 D CB 0.276 40.994 40.800 -0.137 0.000 0.955 222 D HN 0.307 nan 8.370 nan 0.000 0.465 223 E N -0.101 120.144 120.200 0.075 0.000 2.046 223 E HA -0.026 4.324 4.350 0.000 0.000 0.190 223 E C 2.291 178.953 176.600 0.103 0.000 0.982 223 E CA 0.367 56.811 56.400 0.074 0.000 0.800 223 E CB -0.201 29.518 29.700 0.031 0.000 0.756 223 E HN 0.220 nan 8.360 nan 0.000 0.449 224 L N -0.371 120.902 121.223 0.083 0.000 1.994 224 L HA -0.111 4.229 4.340 0.000 0.000 0.208 224 L C 0.815 177.779 176.870 0.156 0.000 1.071 224 L CA 0.637 55.496 54.840 0.032 0.000 0.745 224 L CB -0.286 41.708 42.059 -0.108 0.000 0.892 224 L HN 0.049 nan 8.230 nan 0.000 0.431 225 F N -1.595 118.538 119.950 0.304 0.000 2.299 225 F HA 0.053 4.580 4.527 0.000 0.000 0.293 225 F C 1.668 177.608 175.800 0.234 0.000 1.252 225 F CA 0.432 58.583 58.000 0.253 0.000 1.160 225 F CB 0.527 39.629 39.000 0.170 0.000 1.405 225 F HN -0.259 nan 8.300 nan 0.000 0.517 226 S N -1.114 114.837 115.700 0.419 0.000 2.384 226 S HA 0.030 4.500 4.470 0.000 0.000 0.217 226 S C 1.476 176.210 174.600 0.224 0.000 1.041 226 S CA 1.210 59.573 58.200 0.272 0.000 0.948 226 S CB -0.082 63.239 63.200 0.202 0.000 0.872 226 S HN 0.646 nan 8.310 nan 0.000 0.512 227 S N -1.633 114.164 115.700 0.163 0.000 5.084 227 S HA 0.455 4.925 4.470 0.000 0.000 0.156 227 S C 1.022 175.628 174.600 0.010 0.000 1.073 227 S CA 0.029 58.318 58.200 0.148 0.000 1.336 227 S CB -0.038 63.212 63.200 0.084 0.000 1.919 227 S HN 0.301 nan 8.310 nan 0.000 0.624 228 R N -0.425 119.957 120.500 -0.197 0.000 3.643 228 R HA 0.217 4.557 4.340 0.000 0.000 0.069 228 R C 1.890 177.991 176.300 -0.333 0.000 0.766 228 R CA 1.247 57.081 56.100 -0.444 0.000 2.179 228 R CB -0.979 29.139 30.300 -0.303 0.000 1.514 228 R HN 0.458 nan 8.270 nan 0.000 0.455 229 G N 1.591 110.269 108.800 -0.202 0.000 2.469 229 G HA2 -0.333 3.627 3.960 0.000 0.000 0.219 229 G HA3 -0.333 3.627 3.960 0.000 0.000 0.219 229 G C 1.252 176.031 174.900 -0.203 0.000 1.150 229 G CA 1.484 46.481 45.100 -0.172 0.000 0.763 229 G HN 0.427 nan 8.290 nan 0.000 0.561 230 E N -0.024 120.065 120.200 -0.185 0.000 2.085 230 E HA -0.162 4.188 4.350 0.000 0.000 0.194 230 E C 2.012 178.383 176.600 -0.381 0.000 0.994 230 E CA 0.951 57.228 56.400 -0.206 0.000 0.801 230 E CB -0.539 29.092 29.700 -0.115 0.000 0.743 230 E HN 0.331 nan 8.360 nan 0.000 0.453 231 F N 0.793 120.269 119.950 -0.791 0.000 2.126 231 F HA -0.158 4.369 4.527 0.000 0.000 0.299 231 F C 1.733 177.134 175.800 -0.665 0.000 1.096 231 F CA 1.433 58.721 58.000 -1.185 0.000 1.255 231 F CB -0.147 38.038 39.000 -1.358 0.000 0.997 231 F HN 0.090 nan 8.300 nan 0.000 0.479 232 I N -1.077 119.084 120.570 -0.682 0.000 2.703 232 I HA -0.071 4.099 4.170 0.000 0.000 0.259 232 I C 2.272 178.167 176.117 -0.369 0.000 1.151 232 I CA 0.760 61.701 61.300 -0.599 0.000 1.470 232 I CB -1.698 36.043 38.000 -0.431 0.000 1.112 232 I HN 0.053 nan 8.210 nan 0.000 0.437 233 S N 1.525 117.056 115.700 -0.282 0.000 2.447 233 S HA -0.071 4.400 4.470 0.000 0.000 0.233 233 S C 1.882 176.398 174.600 -0.140 0.000 1.006 233 S CA 1.260 59.355 58.200 -0.175 0.000 0.957 233 S CB -0.218 62.906 63.200 -0.127 0.000 0.773 233 S HN 0.495 nan 8.310 nan 0.000 0.507 234 V N -1.936 117.879 119.914 -0.165 0.000 3.596 234 V HA 0.641 4.762 4.120 0.000 0.000 0.289 234 V C 0.980 177.015 176.094 -0.099 0.000 1.336 234 V CA 0.243 62.498 62.300 -0.076 0.000 1.137 234 V CB -0.566 31.268 31.823 0.019 0.000 0.966 234 V HN 0.413 nan 8.190 nan 0.000 0.428 235 G N -0.514 108.165 108.800 -0.202 0.000 2.173 235 G HA2 -0.035 3.925 3.960 0.000 0.000 0.174 235 G HA3 -0.035 3.925 3.960 0.000 0.000 0.174 235 G C 0.382 175.104 174.900 -0.297 0.000 1.025 235 G CA -0.261 44.718 45.100 -0.202 0.000 0.706 235 G HN 1.324 nan 8.290 nan 0.000 0.499 236 G N -0.400 108.041 108.800 -0.598 0.000 2.476 236 G HA2 0.572 4.532 3.960 0.000 0.000 0.269 236 G HA3 0.572 4.532 3.960 0.000 0.000 0.269 236 G C -0.125 174.324 174.900 -0.752 0.000 1.195 236 G CA -0.251 44.257 45.100 -0.988 0.000 0.843 236 G HN 0.349 nan 8.290 nan 0.000 0.545 237 N N -0.474 117.971 118.700 -0.425 0.000 2.629 237 N HA 0.442 5.182 4.740 0.000 0.000 0.279 237 N C 0.867 176.391 175.510 0.022 0.000 1.344 237 N CA -0.130 52.810 53.050 -0.184 0.000 0.789 237 N CB 1.704 40.139 38.487 -0.086 0.000 1.508 237 N HN 0.479 nan 8.380 nan 0.000 0.516 238 G N -0.627 108.201 108.800 0.046 0.000 2.986 238 G HA2 -0.053 3.907 3.960 0.000 0.000 0.213 238 G HA3 -0.053 3.907 3.960 0.000 0.000 0.213 238 G C 1.044 176.002 174.900 0.097 0.000 1.156 238 G CA 0.051 45.221 45.100 0.116 0.000 0.763 238 G HN 0.373 nan 8.290 nan 0.000 0.547 239 R N -0.222 120.318 120.500 0.065 0.000 2.325 239 R HA 0.335 4.675 4.340 0.000 0.000 0.214 239 R C 0.824 177.168 176.300 0.074 0.000 0.961 239 R CA -0.130 56.003 56.100 0.055 0.000 1.086 239 R CB -0.140 30.178 30.300 0.030 0.000 1.037 239 R HN 0.283 nan 8.270 nan 0.000 0.493 240 M N -1.225 118.441 119.600 0.110 0.000 2.527 240 M HA 0.230 4.710 4.480 0.000 0.000 0.283 240 M C 0.853 177.234 176.300 0.135 0.000 1.188 240 M CA -0.575 54.804 55.300 0.131 0.000 0.941 240 M CB 1.620 34.329 32.600 0.182 0.000 1.498 240 M HN 0.008 nan 8.290 nan 0.000 0.510 241 S N -1.551 114.237 115.700 0.147 0.000 2.869 241 S HA 0.302 4.773 4.470 0.000 0.000 0.237 241 S C 0.766 175.510 174.600 0.240 0.000 1.077 241 S CA -0.327 57.966 58.200 0.155 0.000 1.140 241 S CB 0.568 63.845 63.200 0.129 0.000 1.187 241 S HN 0.771 nan 8.310 nan 0.000 0.571 242 H N 0.296 119.422 119.070 0.093 0.000 2.368 242 H HA 0.391 4.947 4.556 0.000 0.000 0.311 242 H C 2.028 177.439 175.328 0.137 0.000 1.042 242 H CA 1.498 57.605 56.048 0.098 0.000 1.377 242 H CB -0.380 29.414 29.762 0.054 0.000 1.473 242 H HN 0.578 nan 8.280 nan 0.000 0.593 243 K N 0.913 121.417 120.400 0.173 0.000 2.044 243 K HA -0.196 4.124 4.320 0.000 0.000 0.210 243 K C 1.901 178.594 176.600 0.155 0.000 1.049 243 K CA 2.128 58.514 56.287 0.164 0.000 0.927 243 K CB -0.047 32.566 32.500 0.189 0.000 0.713 243 K HN 0.623 nan 8.250 nan 0.000 0.443 244 E N -0.557 119.732 120.200 0.148 0.000 2.268 244 E HA -0.134 4.216 4.350 0.000 0.000 0.195 244 E C 1.534 178.228 176.600 0.156 0.000 0.995 244 E CA 1.060 57.539 56.400 0.133 0.000 0.836 244 E CB -0.058 29.711 29.700 0.116 0.000 0.763 244 E HN 0.341 nan 8.360 nan 0.000 0.491 245 A N 0.801 123.736 122.820 0.193 0.000 2.115 245 A HA 0.217 4.538 4.320 0.000 0.000 0.211 245 A C 2.009 179.753 177.584 0.266 0.000 1.169 245 A CA -0.022 52.179 52.037 0.274 0.000 0.787 245 A CB -0.131 19.074 19.000 0.342 0.000 0.858 245 A HN 0.303 nan 8.150 nan 0.000 0.474 246 I N -0.872 119.780 120.570 0.137 0.000 3.419 246 I HA -0.019 4.152 4.170 0.000 0.000 0.286 246 I C 1.562 177.749 176.117 0.116 0.000 1.268 246 I CA 0.380 61.728 61.300 0.081 0.000 1.414 246 I CB 0.253 38.204 38.000 -0.081 0.000 1.074 246 I HN 0.196 nan 8.210 nan 0.000 0.457 247 L N -0.244 121.061 121.223 0.137 0.000 2.240 247 L HA -0.053 4.287 4.340 0.000 0.000 0.211 247 L C 2.003 178.932 176.870 0.098 0.000 1.106 247 L CA 1.424 56.347 54.840 0.138 0.000 0.793 247 L CB -0.514 41.635 42.059 0.149 0.000 0.927 247 L HN 0.228 nan 8.230 nan 0.000 0.446 248 L N -1.297 120.007 121.223 0.136 0.000 2.313 248 L HA 0.026 4.366 4.340 0.000 0.000 0.214 248 L C 2.162 179.135 176.870 0.173 0.000 1.119 248 L CA 0.949 55.895 54.840 0.178 0.000 0.809 248 L CB -0.358 41.859 42.059 0.263 0.000 0.933 248 L HN 0.285 nan 8.230 nan 0.000 0.449 249 G N -0.433 108.393 108.800 0.043 0.000 2.421 249 G HA2 -0.163 3.798 3.960 0.000 0.000 0.217 249 G HA3 -0.163 3.798 3.960 0.000 0.000 0.217 249 G C 1.493 176.283 174.900 -0.183 0.000 1.143 249 G CA 0.500 45.336 45.100 -0.440 0.000 0.784 249 G HN 0.315 nan 8.290 nan 0.000 0.541 250 L N -0.405 120.807 121.223 -0.018 0.000 2.005 250 L HA 0.014 4.354 4.340 0.000 0.000 0.207 250 L C 3.058 179.953 176.870 0.042 0.000 1.072 250 L CA 0.763 55.620 54.840 0.028 0.000 0.744 250 L CB -0.310 41.816 42.059 0.112 0.000 0.895 250 L HN 0.054 nan 8.230 nan 0.000 0.433 251 R N -0.042 120.504 120.500 0.077 0.000 2.073 251 R HA -0.223 4.117 4.340 0.000 0.000 0.234 251 R C 2.381 178.716 176.300 0.058 0.000 1.134 251 R CA 2.089 58.229 56.100 0.066 0.000 0.952 251 R CB -0.822 29.466 30.300 -0.021 0.000 0.850 251 R HN 0.494 nan 8.270 nan 0.000 0.433 252 Y N 0.572 120.856 120.300 -0.028 0.000 2.274 252 Y HA -0.077 4.473 4.550 0.000 0.000 0.290 252 Y C 1.612 177.510 175.900 -0.003 0.000 1.145 252 Y CA 1.381 59.483 58.100 0.004 0.000 1.203 252 Y CB -0.193 38.303 38.460 0.060 0.000 0.984 252 Y HN -0.131 nan 8.280 nan 0.000 0.533 253 K N 0.606 120.590 120.400 -0.692 0.000 2.459 253 K HA -0.011 4.309 4.320 0.000 0.000 0.193 253 K C -0.179 176.265 176.600 -0.260 0.000 1.030 253 K CA 0.659 56.570 56.287 -0.627 0.000 1.026 253 K CB 0.071 32.258 32.500 -0.522 0.000 0.809 253 K HN 0.269 nan 8.250 nan 0.000 0.504 254 K N -0.101 120.213 120.400 -0.144 0.000 3.241 254 K HA -0.118 4.202 4.320 0.000 0.000 0.268 254 K C -0.495 176.089 176.600 -0.026 0.000 1.180 254 K CA 0.397 56.651 56.287 -0.055 0.000 0.801 254 K CB -1.603 30.863 32.500 -0.057 0.000 1.304 254 K HN 0.202 nan 8.250 nan 0.000 0.496 255 L N -4.225 116.999 121.223 0.002 0.000 3.631 255 L HA 0.361 4.701 4.340 0.000 0.000 0.346 255 L C 1.152 178.050 176.870 0.047 0.000 1.329 255 L CA -0.697 54.151 54.840 0.014 0.000 1.018 255 L CB -0.399 41.653 42.059 -0.011 0.000 1.412 255 L HN 0.148 nan 8.230 nan 0.000 0.618 256 Y N 1.754 122.032 120.300 -0.037 0.000 2.060 256 Y HA -0.127 4.423 4.550 0.000 0.000 0.276 256 Y C 2.029 177.910 175.900 -0.032 0.000 1.127 256 Y CA 2.295 60.372 58.100 -0.038 0.000 1.104 256 Y CB -0.182 38.261 38.460 -0.028 0.000 0.983 256 Y HN 0.347 nan 8.280 nan 0.000 0.483 257 N N 0.039 118.750 118.700 0.018 0.000 2.348 257 N HA -0.200 4.540 4.740 0.000 0.000 0.185 257 N C 1.806 177.242 175.510 -0.123 0.000 1.019 257 N CA 1.349 54.346 53.050 -0.088 0.000 0.880 257 N CB -0.205 38.318 38.487 0.061 0.000 0.965 257 N HN 0.561 nan 8.380 nan 0.000 0.437 258 Q N -0.269 119.484 119.800 -0.078 0.000 2.049 258 Q HA 0.028 4.368 4.340 0.000 0.000 0.198 258 Q C 2.021 177.978 176.000 -0.071 0.000 0.971 258 Q CA 1.265 57.032 55.803 -0.060 0.000 0.833 258 Q CB -0.041 28.685 28.738 -0.020 0.000 0.896 258 Q HN 0.434 nan 8.270 nan 0.000 0.434 259 A N 1.037 123.816 122.820 -0.069 0.000 1.858 259 A HA -0.243 4.077 4.320 0.000 0.000 0.216 259 A C 1.982 179.484 177.584 -0.137 0.000 1.190 259 A CA 1.748 53.786 52.037 0.002 0.000 0.617 259 A CB -0.703 18.262 19.000 -0.060 0.000 0.827 259 A HN 0.359 nan 8.150 nan 0.000 0.443 260 R N -0.493 119.789 120.500 -0.363 0.000 2.198 260 R HA -0.158 4.182 4.340 0.000 0.000 0.258 260 R C 1.443 177.614 176.300 -0.215 0.000 1.173 260 R CA 2.347 58.205 56.100 -0.403 0.000 0.991 260 R CB -0.952 28.962 30.300 -0.642 0.000 0.879 260 R HN 0.313 nan 8.270 nan 0.000 0.460 261 V N -0.881 118.930 119.914 -0.172 0.000 3.643 261 V HA 0.197 4.317 4.120 0.000 0.000 0.280 261 V C 1.059 177.059 176.094 -0.155 0.000 1.351 261 V CA 0.615 62.836 62.300 -0.132 0.000 1.073 261 V CB -0.012 31.749 31.823 -0.103 0.000 0.863 261 V HN 0.340 nan 8.190 nan 0.000 0.436 262 K N -1.313 118.967 120.400 -0.200 0.000 2.391 262 K HA 0.258 4.578 4.320 0.000 0.000 0.197 262 K C -0.514 175.691 176.600 -0.658 0.000 1.087 262 K CA 0.183 56.230 56.287 -0.399 0.000 1.012 262 K CB 0.863 33.094 32.500 -0.448 0.000 0.925 262 K HN 0.397 nan 8.250 nan 0.000 0.547 263 Y N -0.394 119.852 120.300 -0.089 0.000 2.669 263 Y HA 0.181 4.731 4.550 0.000 0.000 0.335 263 Y C -0.009 175.839 175.900 -0.086 0.000 1.116 263 Y CA -1.579 56.483 58.100 -0.063 0.000 1.081 263 Y CB 1.395 39.827 38.460 -0.047 0.000 1.297 263 Y HN -0.212 nan 8.280 nan 0.000 0.484 264 S N 1.625 117.424 115.700 0.165 0.000 2.473 264 S HA 0.541 5.011 4.470 0.000 0.000 0.312 264 S C -0.791 173.819 174.600 0.017 0.000 1.087 264 S CA -0.460 57.791 58.200 0.084 0.000 1.077 264 S CB -0.746 62.532 63.200 0.130 0.000 1.065 264 S HN 0.416 nan 8.310 nan 0.000 0.510 265 L N 0.000 121.151 121.223 -0.120 0.000 2.949 265 L HA 0.000 4.340 4.340 0.000 0.000 0.249 265 L CA 0.000 54.688 54.840 -0.253 0.000 0.813 265 L CB 0.000 41.865 42.059 -0.324 0.000 0.961 265 L HN 0.000 nan 8.230 nan 0.000 0.502