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 3hhw_1_E DATA FIRST_RESID 193 DATA SEQUENCE AVSDVWSLSK TSXTFQPKKA SLQPLTISLD ELFSSRGEFI SVGGNGRXSH 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 0.000 177.575 177.584 -0.015 0.000 0.000 193 A CA 0.000 52.011 52.037 -0.044 0.000 0.000 193 A CB 0.000 18.971 19.000 -0.048 0.000 0.000 194 V N 0.558 120.413 119.914 -0.098 0.000 2.607 194 V HA 0.807 4.927 4.120 -0.000 0.000 0.289 194 V C 0.613 176.675 176.094 -0.053 0.000 1.053 194 V CA 0.121 62.391 62.300 -0.051 0.000 0.996 194 V CB 0.908 32.691 31.823 -0.067 0.000 0.995 194 V HN 0.971 nan 8.190 nan 0.000 0.476 195 S N 2.087 117.889 115.700 0.171 0.000 2.430 195 S HA 0.178 4.648 4.470 -0.000 0.000 0.246 195 S C 0.999 175.675 174.600 0.126 0.000 1.155 195 S CA 0.413 58.688 58.200 0.124 0.000 1.054 195 S CB 0.225 63.504 63.200 0.132 0.000 1.154 195 S HN 1.015 nan 8.310 nan 0.000 0.482 196 D N 0.268 120.725 120.400 0.094 0.000 2.263 196 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 196 D C 1.368 177.704 176.300 0.060 0.000 0.971 196 D CA 0.474 54.515 54.000 0.067 0.000 0.867 196 D CB 0.015 40.847 40.800 0.053 0.000 0.929 196 D HN 0.126 nan 8.370 nan 0.000 0.492 197 V N -1.195 118.751 119.914 0.054 0.000 3.471 197 V HA 0.082 4.202 4.120 -0.000 0.000 0.258 197 V C 0.805 176.839 176.094 -0.101 0.000 1.192 197 V CA 0.225 62.519 62.300 -0.010 0.000 1.116 197 V CB -0.304 31.513 31.823 -0.010 0.000 0.792 197 V HN 0.334 nan 8.190 nan 0.000 0.459 198 W N 0.110 121.330 121.300 -0.133 0.000 2.961 198 W HA 0.019 4.679 4.660 -0.000 0.000 0.240 198 W C 2.325 178.789 176.519 -0.092 0.000 1.305 198 W CA 0.797 58.030 57.345 -0.187 0.000 1.465 198 W CB 0.090 29.381 29.460 -0.281 0.000 1.135 198 W HN 0.189 nan 8.180 nan 0.000 0.688 199 S N -0.093 115.681 115.700 0.123 0.000 2.436 199 S HA -0.030 4.440 4.470 -0.000 0.000 0.228 199 S C 1.260 175.891 174.600 0.053 0.000 1.014 199 S CA 0.575 58.822 58.200 0.078 0.000 0.950 199 S CB -0.048 63.179 63.200 0.044 0.000 0.784 199 S HN -0.006 nan 8.310 nan 0.000 0.504 200 L N 2.238 123.488 121.223 0.045 0.000 2.912 200 L HA 0.305 4.645 4.340 -0.000 0.000 0.240 200 L C 1.417 178.350 176.870 0.105 0.000 1.262 200 L CA 0.287 55.148 54.840 0.035 0.000 1.058 200 L CB -1.447 40.622 42.059 0.016 0.000 1.383 200 L HN 0.272 nan 8.230 nan 0.000 0.512 201 S N -2.056 113.699 115.700 0.092 0.000 2.603 201 S HA -0.008 4.462 4.470 -0.000 0.000 0.220 201 S C 1.644 176.312 174.600 0.113 0.000 0.967 201 S CA 0.149 58.411 58.200 0.103 0.000 0.920 201 S CB 0.383 63.721 63.200 0.230 0.000 0.773 201 S HN 0.422 nan 8.310 nan 0.000 0.529 202 K N 1.675 122.127 120.400 0.087 0.000 2.306 202 K HA 0.107 4.427 4.320 -0.000 0.000 0.200 202 K C 0.340 176.970 176.600 0.049 0.000 1.083 202 K CA 0.741 57.066 56.287 0.064 0.000 0.959 202 K CB 0.172 32.699 32.500 0.045 0.000 0.994 202 K HN 0.498 nan 8.250 nan 0.000 0.492 203 T N 0.421 114.996 114.554 0.036 0.000 2.919 203 T HA 0.247 4.597 4.350 -0.000 0.000 0.302 203 T C 0.340 175.088 174.700 0.079 0.000 1.031 203 T CA -0.679 61.431 62.100 0.017 0.000 1.127 203 T CB 1.448 70.280 68.868 -0.060 0.000 0.952 203 T HN 0.201 nan 8.240 nan 0.000 0.540 207 F N 2.224 122.131 119.950 -0.071 0.000 2.436 207 F HA 0.504 5.031 4.527 0.000 0.000 0.340 207 F C 0.846 176.652 175.800 0.011 0.000 1.113 207 F CA -0.804 57.166 58.000 -0.049 0.000 1.022 207 F CB 1.704 40.640 39.000 -0.107 0.000 1.128 207 F HN 0.480 nan 8.300 nan 0.000 0.466 208 Q N 5.856 125.800 119.800 0.240 0.000 2.297 208 Q HA 0.208 4.548 4.340 -0.000 0.000 0.267 208 Q C -2.326 173.827 176.000 0.256 0.000 1.006 208 Q CA -1.920 53.995 55.803 0.187 0.000 0.896 208 Q CB 0.944 29.754 28.738 0.121 0.000 1.186 208 Q HN 0.221 nan 8.270 nan 0.000 0.392 209 P HA 0.002 nan 4.420 nan 0.000 0.271 209 P C -0.635 176.697 177.300 0.054 0.000 1.218 209 P CA 0.107 63.331 63.100 0.207 0.000 0.780 209 P CB 1.035 32.829 31.700 0.156 0.000 0.901 210 K N 1.298 121.671 120.400 -0.045 0.000 2.262 210 K HA 0.030 4.350 4.320 -0.000 0.000 0.200 210 K C 1.033 177.599 176.600 -0.056 0.000 1.049 210 K CA 0.489 56.748 56.287 -0.047 0.000 0.979 210 K CB 0.188 32.644 32.500 -0.074 0.000 0.773 210 K HN 0.241 nan 8.250 nan 0.000 0.474 211 K N 0.477 120.825 120.400 -0.087 0.000 2.185 211 K HA 0.130 4.450 4.320 -0.000 0.000 0.271 211 K C 0.676 177.256 176.600 -0.034 0.000 1.013 211 K CA 0.243 56.489 56.287 -0.067 0.000 0.943 211 K CB 1.522 33.967 32.500 -0.092 0.000 0.998 211 K HN 0.114 nan 8.250 nan 0.000 0.468 212 A N 2.369 125.174 122.820 -0.024 0.000 1.917 212 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 212 A C 0.758 178.340 177.584 -0.003 0.000 1.182 212 A CA 2.044 54.075 52.037 -0.010 0.000 0.633 212 A CB -0.287 18.707 19.000 -0.010 0.000 0.819 212 A HN 0.655 nan 8.150 nan 0.000 0.448 213 S N -1.216 114.480 115.700 -0.008 0.000 2.622 213 S HA 0.739 5.209 4.470 -0.000 0.000 0.283 213 S C -0.864 173.736 174.600 0.001 0.000 1.197 213 S CA -0.577 57.624 58.200 0.001 0.000 1.146 213 S CB 0.542 63.742 63.200 -0.001 0.000 1.007 213 S HN 0.429 nan 8.310 nan 0.000 0.478 214 L N 1.781 123.014 121.223 0.017 0.000 2.556 214 L HA 0.451 4.791 4.340 -0.000 0.000 0.257 214 L C -0.883 176.038 176.870 0.084 0.000 0.955 214 L CA -0.476 54.385 54.840 0.035 0.000 0.850 214 L CB 2.363 44.418 42.059 -0.006 0.000 1.398 214 L HN 0.733 nan 8.230 nan 0.000 0.412 215 Q N 3.961 123.826 119.800 0.109 0.000 2.313 215 Q HA 0.308 4.648 4.340 -0.000 0.000 0.266 215 Q C -2.281 173.838 176.000 0.197 0.000 0.989 215 Q CA -1.429 54.446 55.803 0.119 0.000 0.890 215 Q CB 1.138 29.931 28.738 0.091 0.000 1.200 215 Q HN 0.246 nan 8.270 nan 0.000 0.396 216 P HA -0.018 nan 4.420 nan 0.000 0.268 216 P C -0.935 176.362 177.300 -0.005 0.000 1.204 216 P CA 0.015 63.190 63.100 0.125 0.000 0.768 216 P CB 0.386 32.130 31.700 0.074 0.000 0.842 217 L N 3.795 124.877 121.223 -0.235 0.000 2.369 217 L HA 0.208 4.548 4.340 -0.000 0.000 0.279 217 L C -0.273 176.535 176.870 -0.104 0.000 1.108 217 L CA 0.342 54.967 54.840 -0.358 0.000 0.852 217 L CB -0.034 41.455 42.059 -0.951 0.000 1.169 217 L HN 0.317 nan 8.230 nan 0.000 0.452 218 T N 6.516 121.034 114.554 -0.060 0.000 2.767 218 T HA 0.553 4.903 4.350 -0.000 0.000 0.288 218 T C -0.504 174.194 174.700 -0.003 0.000 0.963 218 T CA -0.162 61.923 62.100 -0.025 0.000 1.019 218 T CB 1.201 70.058 68.868 -0.018 0.000 0.923 218 T HN 0.465 nan 8.240 nan 0.000 0.468 219 I N 2.261 122.843 120.570 0.020 0.000 2.656 219 I HA 0.614 4.784 4.170 -0.000 0.000 0.292 219 I C -0.594 175.543 176.117 0.032 0.000 1.144 219 I CA -0.106 61.216 61.300 0.036 0.000 1.038 219 I CB 2.214 40.260 38.000 0.077 0.000 1.244 219 I HN 0.600 nan 8.210 nan 0.000 0.420 220 S N 5.103 120.821 115.700 0.029 0.000 2.648 220 S HA 0.572 5.042 4.470 -0.000 0.000 0.305 220 S C 0.857 175.471 174.600 0.023 0.000 1.094 220 S CA -0.669 57.557 58.200 0.042 0.000 0.983 220 S CB 1.328 64.561 63.200 0.055 0.000 1.101 220 S HN 0.720 nan 8.310 nan 0.000 0.514 221 L N 1.318 122.559 121.223 0.031 0.000 2.056 221 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 221 L C 1.703 178.614 176.870 0.069 0.000 1.078 221 L CA 1.307 56.156 54.840 0.016 0.000 0.749 221 L CB -0.235 41.788 42.059 -0.061 0.000 0.901 221 L HN 0.684 nan 8.230 nan 0.000 0.433 222 D N -0.579 119.876 120.400 0.093 0.000 2.363 222 D HA -0.123 4.517 4.640 -0.000 0.000 0.220 222 D C 1.826 178.181 176.300 0.092 0.000 0.994 222 D CA 0.468 54.583 54.000 0.192 0.000 0.890 222 D CB 0.233 41.184 40.800 0.252 0.000 0.906 222 D HN 0.225 nan 8.370 nan 0.000 0.530 223 E N -0.389 119.827 120.200 0.027 0.000 2.427 223 E HA 0.008 4.358 4.350 -0.000 0.000 0.196 223 E C 1.456 178.004 176.600 -0.087 0.000 1.028 223 E CA 0.302 56.700 56.400 -0.004 0.000 0.864 223 E CB 0.422 30.135 29.700 0.022 0.000 0.813 223 E HN 0.424 nan 8.360 nan 0.000 0.514 224 L N -0.619 120.471 121.223 -0.221 0.000 2.766 224 L HA 0.256 4.596 4.340 -0.000 0.000 0.242 224 L C -0.393 175.927 176.870 -0.916 0.000 1.136 224 L CA -0.083 54.473 54.840 -0.472 0.000 0.933 224 L CB 0.417 42.160 42.059 -0.527 0.000 1.241 224 L HN -0.120 nan 8.230 nan 0.000 0.522 225 F N -2.083 117.750 119.950 -0.195 0.000 2.578 225 F HA 0.328 4.855 4.527 -0.000 0.000 0.311 225 F C 1.026 176.788 175.800 -0.064 0.000 1.094 225 F CA -0.522 57.449 58.000 -0.047 0.000 0.923 225 F CB 1.894 41.066 39.000 0.285 0.000 1.230 225 F HN -0.357 nan 8.300 nan 0.000 0.450 226 S N 0.977 116.754 115.700 0.128 0.000 2.317 226 S HA -0.029 4.441 4.470 -0.000 0.000 0.212 226 S C 1.494 176.146 174.600 0.088 0.000 1.030 226 S CA 1.940 60.173 58.200 0.055 0.000 0.970 226 S CB 0.053 63.291 63.200 0.062 0.000 0.928 226 S HN 0.718 nan 8.310 nan 0.000 0.451 227 S N -0.599 115.153 115.700 0.086 0.000 5.058 227 S HA 0.302 4.772 4.470 -0.000 0.000 0.145 227 S C 1.109 175.601 174.600 -0.179 0.000 1.005 227 S CA 0.356 58.489 58.200 -0.112 0.000 1.316 227 S CB -0.407 62.731 63.200 -0.103 0.000 2.001 227 S HN 0.614 nan 8.310 nan 0.000 0.729 228 R N -0.130 120.343 120.500 -0.046 0.000 2.646 228 R HA 0.426 4.766 4.340 -0.000 0.000 0.226 228 R C 2.005 178.387 176.300 0.136 0.000 0.928 228 R CA 0.736 56.852 56.100 0.026 0.000 1.010 228 R CB -0.743 29.500 30.300 -0.096 0.000 1.516 228 R HN 0.388 nan 8.270 nan 0.000 0.621 229 G N 1.248 110.105 108.800 0.096 0.000 2.422 229 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 229 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 229 G C 1.322 176.310 174.900 0.146 0.000 1.140 229 G CA 1.028 46.188 45.100 0.101 0.000 0.775 229 G HN 0.347 nan 8.290 nan 0.000 0.545 230 E N -0.364 119.960 120.200 0.207 0.000 2.170 230 E HA 0.058 4.408 4.350 -0.000 0.000 0.191 230 E C 1.840 178.649 176.600 0.348 0.000 0.981 230 E CA 0.117 56.680 56.400 0.272 0.000 0.830 230 E CB -0.382 29.501 29.700 0.304 0.000 0.775 230 E HN 0.316 nan 8.360 nan 0.000 0.470 231 F N 0.253 120.314 119.950 0.186 0.000 2.206 231 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 231 F C 1.622 177.425 175.800 0.006 0.000 1.090 231 F CA 0.917 58.920 58.000 0.004 0.000 1.323 231 F CB 0.132 39.136 39.000 0.008 0.000 1.028 231 F HN 0.061 nan 8.300 nan 0.000 0.492 232 I N -0.877 119.768 120.570 0.124 0.000 2.584 232 I HA -0.127 4.043 4.170 -0.000 0.000 0.255 232 I C 2.329 178.441 176.117 -0.009 0.000 1.145 232 I CA 0.845 62.164 61.300 0.031 0.000 1.462 232 I CB -1.548 36.507 38.000 0.091 0.000 1.102 232 I HN 0.050 nan 8.210 nan 0.000 0.433 233 S N 1.211 116.932 115.700 0.035 0.000 2.383 233 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 233 S C 2.190 176.796 174.600 0.011 0.000 1.026 233 S CA 1.448 59.668 58.200 0.033 0.000 0.981 233 S CB -0.299 62.941 63.200 0.066 0.000 0.818 233 S HN 0.453 nan 8.310 nan 0.000 0.472 234 V N -1.180 118.740 119.914 0.010 0.000 2.407 234 V HA 0.414 4.534 4.120 -0.000 0.000 0.245 234 V C 1.501 177.556 176.094 -0.065 0.000 1.041 234 V CA 1.454 63.758 62.300 0.005 0.000 1.040 234 V CB -1.037 30.844 31.823 0.096 0.000 0.671 234 V HN 0.531 nan 8.190 nan 0.000 0.455 235 G N -0.782 107.925 108.800 -0.156 0.000 2.731 235 G HA2 0.109 4.069 3.960 -0.000 0.000 0.219 235 G HA3 0.109 4.069 3.960 -0.000 0.000 0.219 235 G C 0.363 175.080 174.900 -0.305 0.000 0.989 235 G CA -0.350 44.646 45.100 -0.174 0.000 0.871 235 G HN 1.156 nan 8.290 nan 0.000 0.591 236 G N 0.686 109.110 108.800 -0.627 0.000 2.360 236 G HA2 0.481 4.441 3.960 -0.000 0.000 0.279 236 G HA3 0.481 4.441 3.960 -0.000 0.000 0.279 236 G C -0.110 174.467 174.900 -0.539 0.000 1.189 236 G CA -0.180 44.256 45.100 -1.107 0.000 0.941 236 G HN 0.197 nan 8.290 nan 0.000 0.445 237 N N 1.125 119.717 118.700 -0.180 0.000 2.485 237 N HA 0.352 5.092 4.740 -0.000 0.000 0.280 237 N C 1.524 177.127 175.510 0.154 0.000 1.205 237 N CA 0.018 53.083 53.050 0.024 0.000 0.959 237 N CB 1.689 40.174 38.487 -0.004 0.000 1.206 237 N HN 0.367 nan 8.380 nan 0.000 0.545 238 G N -0.048 108.838 108.800 0.143 0.000 2.402 238 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 238 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 238 G C 0.884 175.838 174.900 0.089 0.000 1.162 238 G CA 0.675 45.856 45.100 0.135 0.000 0.777 238 G HN 0.430 nan 8.290 nan 0.000 0.539 242 H N 1.380 120.463 119.070 0.022 0.000 2.423 242 H HA 0.171 4.727 4.556 0.000 0.000 0.297 242 H C 1.626 176.986 175.328 0.052 0.000 1.075 242 H CA 1.961 58.022 56.048 0.022 0.000 1.342 242 H CB 0.238 30.002 29.762 0.004 0.000 1.395 242 H HN 0.395 nan 8.280 nan 0.000 0.530 243 K N -0.031 120.408 120.400 0.065 0.000 2.044 243 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 243 K C 2.132 178.770 176.600 0.064 0.000 1.049 243 K CA 1.182 57.510 56.287 0.068 0.000 0.945 243 K CB 0.042 32.614 32.500 0.120 0.000 0.724 243 K HN 0.392 nan 8.250 nan 0.000 0.440 244 E N 0.557 120.792 120.200 0.059 0.000 2.150 244 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 244 E C 1.681 178.307 176.600 0.042 0.000 0.985 244 E CA 0.747 57.178 56.400 0.053 0.000 0.814 244 E CB 0.089 29.814 29.700 0.042 0.000 0.752 244 E HN 0.289 nan 8.360 nan 0.000 0.466 245 A N 0.550 123.387 122.820 0.028 0.000 2.067 245 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 245 A C 1.934 179.566 177.584 0.080 0.000 1.156 245 A CA 0.520 52.587 52.037 0.050 0.000 0.683 245 A CB -0.094 18.922 19.000 0.025 0.000 0.808 245 A HN 0.211 nan 8.150 nan 0.000 0.455 246 I N -0.913 119.661 120.570 0.006 0.000 2.296 246 I HA -0.081 4.089 4.170 -0.000 0.000 0.242 246 I C 2.319 178.480 176.117 0.073 0.000 1.087 246 I CA 0.857 62.169 61.300 0.020 0.000 1.393 246 I CB -1.216 36.782 38.000 -0.004 0.000 1.093 246 I HN 0.204 nan 8.210 nan 0.000 0.421 247 L N 0.251 121.538 121.223 0.107 0.000 1.971 247 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 247 L C 2.376 179.349 176.870 0.172 0.000 1.072 247 L CA 1.718 56.675 54.840 0.196 0.000 0.758 247 L CB -0.989 41.204 42.059 0.223 0.000 0.889 247 L HN 0.160 nan 8.230 nan 0.000 0.433 248 L N -0.780 120.477 121.223 0.057 0.000 2.465 248 L HA 0.041 4.381 4.340 -0.000 0.000 0.224 248 L C 2.072 178.953 176.870 0.019 0.000 1.145 248 L CA 1.236 56.054 54.840 -0.036 0.000 0.834 248 L CB -0.703 41.330 42.059 -0.043 0.000 0.944 248 L HN 0.245 nan 8.230 nan 0.000 0.451 249 G N -1.225 107.626 108.800 0.085 0.000 2.813 249 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.209 249 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.209 249 G C 0.712 175.546 174.900 -0.111 0.000 1.150 249 G CA -0.276 44.868 45.100 0.073 0.000 0.785 249 G HN 0.095 nan 8.290 nan 0.000 0.535 250 L N 1.427 122.647 121.223 -0.005 0.000 2.415 250 L HA 0.365 4.705 4.340 -0.000 0.000 0.269 250 L C 1.237 178.115 176.870 0.014 0.000 1.244 250 L CA 0.592 55.446 54.840 0.023 0.000 1.113 250 L CB 0.016 42.160 42.059 0.141 0.000 1.352 250 L HN 0.278 nan 8.230 nan 0.000 0.433 251 R N 1.051 121.541 120.500 -0.016 0.000 2.773 251 R HA -0.046 4.294 4.340 -0.000 0.000 0.196 251 R C 1.530 177.842 176.300 0.020 0.000 0.938 251 R CA -0.035 56.066 56.100 0.001 0.000 1.265 251 R CB 0.108 30.411 30.300 0.005 0.000 1.668 251 R HN 0.399 nan 8.270 nan 0.000 0.583 252 Y N 1.982 122.214 120.300 -0.114 0.000 2.207 252 Y HA -0.088 4.462 4.550 0.000 0.000 0.287 252 Y C 1.578 177.444 175.900 -0.058 0.000 1.156 252 Y CA 1.624 59.671 58.100 -0.088 0.000 1.182 252 Y CB 0.363 38.731 38.460 -0.153 0.000 0.979 252 Y HN -0.169 nan 8.280 nan 0.000 0.521 253 K N 0.382 120.736 120.400 -0.077 0.000 2.367 253 K HA 0.038 4.358 4.320 -0.000 0.000 0.194 253 K C 0.009 176.559 176.600 -0.083 0.000 1.027 253 K CA 0.351 56.563 56.287 -0.125 0.000 1.075 253 K CB 0.323 32.811 32.500 -0.020 0.000 0.845 253 K HN 0.224 nan 8.250 nan 0.000 0.529 254 K N 0.626 120.995 120.400 -0.051 0.000 3.162 254 K HA -0.169 4.151 4.320 -0.000 0.000 0.268 254 K C -0.430 176.171 176.600 0.003 0.000 1.062 254 K CA 0.618 56.891 56.287 -0.024 0.000 0.769 254 K CB -2.346 30.127 32.500 -0.044 0.000 1.274 254 K HN 0.227 nan 8.250 nan 0.000 0.478 255 L N -3.542 117.698 121.223 0.027 0.000 2.492 255 L HA 0.394 4.734 4.340 -0.000 0.000 0.259 255 L C 0.373 177.283 176.870 0.068 0.000 1.229 255 L CA -0.864 53.998 54.840 0.036 0.000 0.903 255 L CB 0.590 42.658 42.059 0.015 0.000 1.114 255 L HN 0.050 nan 8.230 nan 0.000 0.494 256 Y N 2.056 122.332 120.300 -0.039 0.000 2.382 256 Y HA 0.250 4.800 4.550 -0.000 0.000 0.292 256 Y C 1.562 177.435 175.900 -0.045 0.000 1.151 256 Y CA 1.266 59.336 58.100 -0.050 0.000 1.198 256 Y CB 0.451 38.884 38.460 -0.044 0.000 1.195 256 Y HN 0.591 nan 8.280 nan 0.000 0.530 257 N N 0.021 118.741 118.700 0.035 0.000 2.354 257 N HA -0.106 4.634 4.740 -0.000 0.000 0.179 257 N C 1.640 177.103 175.510 -0.077 0.000 1.021 257 N CA 1.073 54.096 53.050 -0.046 0.000 0.887 257 N CB -0.215 38.304 38.487 0.053 0.000 0.974 257 N HN 0.454 nan 8.380 nan 0.000 0.437 258 Q N 0.128 119.903 119.800 -0.042 0.000 2.172 258 Q HA 0.103 4.443 4.340 -0.000 0.000 0.200 258 Q C 1.540 177.520 176.000 -0.033 0.000 0.964 258 Q CA 1.082 56.864 55.803 -0.034 0.000 0.855 258 Q CB 0.018 28.753 28.738 -0.006 0.000 0.918 258 Q HN 0.446 nan 8.270 nan 0.000 0.444 259 A N -0.058 122.742 122.820 -0.034 0.000 2.169 259 A HA -0.013 4.307 4.320 -0.000 0.000 0.212 259 A C 1.820 179.364 177.584 -0.068 0.000 1.153 259 A CA 0.529 52.598 52.037 0.053 0.000 0.756 259 A CB -0.105 18.871 19.000 -0.040 0.000 0.813 259 A HN 0.180 nan 8.150 nan 0.000 0.471 260 R N -1.015 119.362 120.500 -0.205 0.000 2.119 260 R HA 0.077 4.417 4.340 -0.000 0.000 0.222 260 R C 1.471 177.684 176.300 -0.146 0.000 1.088 260 R CA 1.721 57.671 56.100 -0.249 0.000 0.984 260 R CB -0.369 29.730 30.300 -0.334 0.000 0.884 260 R HN 0.212 nan 8.270 nan 0.000 0.447 261 V N -0.329 119.510 119.914 -0.125 0.000 3.565 261 V HA 0.143 4.263 4.120 -0.000 0.000 0.260 261 V C 1.149 177.148 176.094 -0.158 0.000 1.231 261 V CA 0.756 62.989 62.300 -0.113 0.000 1.100 261 V CB 0.042 31.811 31.823 -0.090 0.000 0.807 261 V HN 0.240 nan 8.190 nan 0.000 0.454 262 K N -0.770 119.490 120.400 -0.234 0.000 2.211 262 K HA 0.116 4.436 4.320 -0.000 0.000 0.201 262 K C -0.266 175.933 176.600 -0.668 0.000 1.052 262 K CA 0.770 56.765 56.287 -0.487 0.000 0.973 262 K CB 0.211 32.312 32.500 -0.664 0.000 0.766 262 K HN 0.467 nan 8.250 nan 0.000 0.466 263 Y N -0.700 119.551 120.300 -0.082 0.000 2.602 263 Y HA 0.140 4.690 4.550 -0.000 0.000 0.342 263 Y C 0.431 176.284 175.900 -0.077 0.000 1.029 263 Y CA -1.511 56.554 58.100 -0.059 0.000 1.080 263 Y CB 1.436 39.860 38.460 -0.060 0.000 1.284 263 Y HN -0.185 nan 8.280 nan 0.000 0.485 264 S N 1.453 117.248 115.700 0.159 0.000 3.811 264 S HA 0.264 4.734 4.470 -0.000 0.000 0.205 264 S C -0.286 174.365 174.600 0.084 0.000 1.445 264 S CA -0.462 57.797 58.200 0.097 0.000 1.097 264 S CB -1.050 62.222 63.200 0.120 0.000 1.350 264 S HN 0.605 nan 8.310 nan 0.000 0.471 265 L N 0.000 121.146 121.223 -0.129 0.000 2.949 265 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 265 L CA 0.000 54.552 54.840 -0.480 0.000 0.813 265 L CB 0.000 41.612 42.059 -0.745 0.000 0.961 265 L HN 0.000 nan 8.230 nan 0.000 0.502