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_D 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 0.000 177.586 177.584 0.003 0.000 0.000 193 A CA 0.000 52.014 52.037 -0.038 0.000 0.000 193 A CB 0.000 18.955 19.000 -0.075 0.000 0.000 194 V N -0.123 119.765 119.914 -0.042 0.000 2.472 194 V HA 0.825 4.945 4.120 -0.000 0.000 0.290 194 V C 0.465 176.609 176.094 0.085 0.000 1.037 194 V CA -0.225 62.085 62.300 0.016 0.000 0.908 194 V CB 0.911 32.729 31.823 -0.009 0.000 0.985 194 V HN 0.983 nan 8.190 nan 0.000 0.454 195 S N 2.162 118.011 115.700 0.248 0.000 2.607 195 S HA 0.150 4.619 4.470 -0.000 0.000 0.272 195 S C 1.013 175.683 174.600 0.118 0.000 1.166 195 S CA 0.328 58.615 58.200 0.145 0.000 1.021 195 S CB 0.614 63.901 63.200 0.145 0.000 1.113 195 S HN 1.048 nan 8.310 nan 0.000 0.531 196 D N 0.328 120.774 120.400 0.077 0.000 2.172 196 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 196 D C 1.468 177.799 176.300 0.052 0.000 0.999 196 D CA 0.933 54.966 54.000 0.056 0.000 0.856 196 D CB -0.129 40.697 40.800 0.043 0.000 0.934 196 D HN 0.165 nan 8.370 nan 0.000 0.453 197 V N -1.129 118.808 119.914 0.038 0.000 3.235 197 V HA 0.026 4.146 4.120 -0.000 0.000 0.259 197 V C 1.363 177.416 176.094 -0.068 0.000 1.133 197 V CA 0.558 62.860 62.300 0.003 0.000 1.128 197 V CB -0.447 31.383 31.823 0.011 0.000 0.757 197 V HN 0.386 nan 8.190 nan 0.000 0.469 198 W N 0.016 121.208 121.300 -0.181 0.000 2.525 198 W HA -0.102 4.558 4.660 -0.000 0.000 0.259 198 W C 2.425 178.854 176.519 -0.150 0.000 1.253 198 W CA 0.973 58.143 57.345 -0.292 0.000 1.262 198 W CB 0.114 29.352 29.460 -0.371 0.000 1.122 198 W HN 0.190 nan 8.180 nan 0.000 0.607 199 S N 0.017 115.810 115.700 0.154 0.000 2.555 199 S HA -0.053 4.417 4.470 -0.000 0.000 0.230 199 S C 1.344 175.993 174.600 0.081 0.000 0.978 199 S CA 0.483 58.739 58.200 0.095 0.000 0.934 199 S CB -0.129 63.102 63.200 0.051 0.000 0.766 199 S HN 0.057 nan 8.310 nan 0.000 0.533 200 L N 1.772 123.053 121.223 0.098 0.000 2.653 200 L HA 0.205 4.545 4.340 -0.000 0.000 0.231 200 L C 2.104 179.078 176.870 0.173 0.000 1.153 200 L CA 0.481 55.383 54.840 0.104 0.000 0.933 200 L CB -1.363 40.799 42.059 0.171 0.000 1.175 200 L HN 0.371 nan 8.230 nan 0.000 0.473 201 S N -0.621 115.188 115.700 0.181 0.000 2.402 201 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 201 S C 1.940 176.641 174.600 0.168 0.000 1.021 201 S CA 0.951 59.285 58.200 0.223 0.000 0.974 201 S CB -0.039 63.401 63.200 0.401 0.000 0.800 201 S HN 0.383 nan 8.310 nan 0.000 0.484 202 K N 1.825 122.295 120.400 0.118 0.000 2.116 202 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 202 K C 0.410 177.051 176.600 0.068 0.000 1.052 202 K CA 1.150 57.484 56.287 0.079 0.000 0.952 202 K CB -0.322 32.207 32.500 0.048 0.000 0.729 202 K HN 0.624 nan 8.250 nan 0.000 0.446 203 T N 0.090 114.681 114.554 0.061 0.000 2.907 203 T HA 0.254 4.604 4.350 -0.000 0.000 0.298 203 T C 0.222 174.982 174.700 0.100 0.000 1.017 203 T CA -0.775 61.346 62.100 0.036 0.000 1.118 203 T CB 1.557 70.399 68.868 -0.044 0.000 0.948 203 T HN 0.200 nan 8.240 nan 0.000 0.531 207 F N 2.322 122.227 119.950 -0.076 0.000 2.427 207 F HA 0.483 5.010 4.527 -0.000 0.000 0.346 207 F C 0.897 176.711 175.800 0.023 0.000 1.120 207 F CA -0.767 57.196 58.000 -0.062 0.000 1.033 207 F CB 1.607 40.507 39.000 -0.165 0.000 1.126 207 F HN 0.470 nan 8.300 nan 0.000 0.462 208 Q N 5.857 125.794 119.800 0.229 0.000 2.313 208 Q HA 0.175 4.515 4.340 -0.000 0.000 0.266 208 Q C -2.311 173.880 176.000 0.318 0.000 0.989 208 Q CA -1.871 54.056 55.803 0.207 0.000 0.890 208 Q CB 0.933 29.744 28.738 0.122 0.000 1.200 208 Q HN 0.218 nan 8.270 nan 0.000 0.396 209 P HA 0.014 nan 4.420 nan 0.000 0.275 209 P C -0.655 176.661 177.300 0.027 0.000 1.227 209 P CA 0.109 63.302 63.100 0.155 0.000 0.781 209 P CB 0.995 32.742 31.700 0.079 0.000 0.906 210 K N 1.696 122.053 120.400 -0.072 0.000 2.296 210 K HA -0.007 4.313 4.320 -0.000 0.000 0.200 210 K C 0.997 177.560 176.600 -0.062 0.000 1.048 210 K CA 0.708 56.964 56.287 -0.052 0.000 0.966 210 K CB 0.190 32.646 32.500 -0.072 0.000 0.754 210 K HN 0.261 nan 8.250 nan 0.000 0.466 211 K N 0.218 120.560 120.400 -0.097 0.000 2.130 211 K HA 0.184 4.504 4.320 -0.000 0.000 0.268 211 K C 0.509 177.083 176.600 -0.043 0.000 0.983 211 K CA 0.091 56.334 56.287 -0.073 0.000 0.893 211 K CB 1.641 34.082 32.500 -0.099 0.000 1.066 211 K HN 0.045 nan 8.250 nan 0.000 0.450 212 A N 2.662 125.466 122.820 -0.027 0.000 1.842 212 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 212 A C 0.800 178.381 177.584 -0.006 0.000 1.206 212 A CA 2.090 54.120 52.037 -0.011 0.000 0.630 212 A CB -0.812 18.183 19.000 -0.009 0.000 0.839 212 A HN 0.733 nan 8.150 nan 0.000 0.447 213 S N -0.530 115.164 115.700 -0.009 0.000 3.483 213 S HA 0.627 5.097 4.470 -0.000 0.000 0.274 213 S C -0.608 173.989 174.600 -0.006 0.000 1.289 213 S CA -0.380 57.818 58.200 -0.003 0.000 0.938 213 S CB -0.261 62.937 63.200 -0.003 0.000 1.453 213 S HN 0.497 nan 8.310 nan 0.000 0.494 214 L N 1.497 122.722 121.223 0.004 0.000 2.505 214 L HA 0.459 4.798 4.340 -0.000 0.000 0.259 214 L C -0.866 176.039 176.870 0.058 0.000 0.952 214 L CA -0.526 54.320 54.840 0.010 0.000 0.840 214 L CB 2.351 44.384 42.059 -0.044 0.000 1.358 214 L HN 0.542 nan 8.230 nan 0.000 0.409 215 Q N 4.323 124.174 119.800 0.085 0.000 2.288 215 Q HA 0.386 4.726 4.340 -0.000 0.000 0.258 215 Q C -2.267 173.851 176.000 0.197 0.000 0.957 215 Q CA -1.552 54.317 55.803 0.110 0.000 0.919 215 Q CB 1.249 30.038 28.738 0.085 0.000 1.185 215 Q HN 0.304 nan 8.270 nan 0.000 0.408 216 P HA -0.075 nan 4.420 nan 0.000 0.266 216 P C -1.108 176.252 177.300 0.099 0.000 1.195 216 P CA 0.103 63.320 63.100 0.196 0.000 0.768 216 P CB 0.389 32.155 31.700 0.110 0.000 0.838 217 L N 3.295 124.467 121.223 -0.086 0.000 2.278 217 L HA 0.282 4.622 4.340 -0.000 0.000 0.287 217 L C -0.377 176.468 176.870 -0.041 0.000 1.072 217 L CA 0.235 54.929 54.840 -0.244 0.000 0.819 217 L CB 0.218 41.752 42.059 -0.875 0.000 1.176 217 L HN 0.289 nan 8.230 nan 0.000 0.435 218 T N 6.605 121.158 114.554 -0.002 0.000 2.801 218 T HA 0.493 4.843 4.350 -0.000 0.000 0.306 218 T C -0.465 174.264 174.700 0.048 0.000 1.020 218 T CA -0.141 61.978 62.100 0.032 0.000 0.948 218 T CB 0.736 69.616 68.868 0.020 0.000 0.962 218 T HN 0.413 nan 8.240 nan 0.000 0.465 219 I N 2.359 122.987 120.570 0.097 0.000 2.569 219 I HA 0.685 4.855 4.170 -0.000 0.000 0.296 219 I C -0.234 175.948 176.117 0.108 0.000 1.028 219 I CA -0.122 61.233 61.300 0.092 0.000 1.082 219 I CB 2.185 40.236 38.000 0.084 0.000 1.264 219 I HN 0.557 nan 8.210 nan 0.000 0.429 220 S N 4.565 120.318 115.700 0.089 0.000 2.715 220 S HA 0.558 5.028 4.470 -0.000 0.000 0.307 220 S C 0.746 175.412 174.600 0.110 0.000 1.119 220 S CA -0.650 57.618 58.200 0.113 0.000 0.937 220 S CB 1.232 64.498 63.200 0.109 0.000 1.150 220 S HN 0.654 nan 8.310 nan 0.000 0.521 221 L N 1.155 122.462 121.223 0.140 0.000 2.240 221 L HA 0.040 4.380 4.340 -0.000 0.000 0.211 221 L C 2.091 179.115 176.870 0.257 0.000 1.106 221 L CA 0.880 55.827 54.840 0.180 0.000 0.793 221 L CB -0.201 41.897 42.059 0.065 0.000 0.927 221 L HN 0.743 nan 8.230 nan 0.000 0.446 222 D N 0.016 120.548 120.400 0.220 0.000 2.183 222 D HA -0.158 4.482 4.640 -0.000 0.000 0.203 222 D C 1.750 178.122 176.300 0.120 0.000 0.969 222 D CA 0.883 55.026 54.000 0.239 0.000 0.842 222 D CB 0.382 41.287 40.800 0.175 0.000 0.957 222 D HN 0.399 nan 8.370 nan 0.000 0.484 223 E N 0.556 120.789 120.200 0.055 0.000 2.107 223 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 223 E C 2.413 178.907 176.600 -0.176 0.000 0.982 223 E CA 0.365 56.743 56.400 -0.037 0.000 0.809 223 E CB -0.347 29.352 29.700 -0.002 0.000 0.756 223 E HN 0.400 nan 8.360 nan 0.000 0.459 224 L N -0.606 120.529 121.223 -0.147 0.000 2.492 224 L HA 0.140 4.480 4.340 -0.000 0.000 0.223 224 L C 0.346 176.811 176.870 -0.676 0.000 1.132 224 L CA 0.273 54.887 54.840 -0.377 0.000 0.850 224 L CB 0.035 41.871 42.059 -0.373 0.000 0.966 224 L HN -0.091 nan 8.230 nan 0.000 0.454 225 F N -2.496 117.403 119.950 -0.084 0.000 2.577 225 F HA 0.324 4.851 4.527 -0.000 0.000 0.318 225 F C 1.071 176.899 175.800 0.047 0.000 1.065 225 F CA -0.467 57.573 58.000 0.067 0.000 0.929 225 F CB 1.777 40.965 39.000 0.313 0.000 1.237 225 F HN -0.391 nan 8.300 nan 0.000 0.468 226 S N 0.482 116.371 115.700 0.316 0.000 2.309 226 S HA -0.033 4.437 4.470 -0.000 0.000 0.206 226 S C 1.558 176.263 174.600 0.176 0.000 1.028 226 S CA 1.811 60.120 58.200 0.181 0.000 0.972 226 S CB -0.034 63.285 63.200 0.199 0.000 0.961 226 S HN 0.685 nan 8.310 nan 0.000 0.449 227 S N -0.770 115.042 115.700 0.186 0.000 4.403 227 S HA 0.308 4.778 4.470 -0.000 0.000 0.183 227 S C 1.226 175.781 174.600 -0.074 0.000 1.070 227 S CA 0.425 58.619 58.200 -0.011 0.000 1.145 227 S CB -0.310 62.872 63.200 -0.029 0.000 1.585 227 S HN 0.650 nan 8.310 nan 0.000 0.634 228 R N -0.584 119.962 120.500 0.076 0.000 2.851 228 R HA 0.404 4.743 4.340 -0.000 0.000 0.177 228 R C 2.080 178.516 176.300 0.226 0.000 0.888 228 R CA 0.666 56.839 56.100 0.121 0.000 1.326 228 R CB -0.772 29.506 30.300 -0.037 0.000 1.668 228 R HN 0.313 nan 8.270 nan 0.000 0.575 229 G N 1.166 110.065 108.800 0.165 0.000 2.422 229 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 229 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 229 G C 1.291 176.309 174.900 0.196 0.000 1.140 229 G CA 1.001 46.193 45.100 0.153 0.000 0.775 229 G HN 0.360 nan 8.290 nan 0.000 0.545 230 E N -0.367 119.992 120.200 0.264 0.000 2.107 230 E HA 0.006 4.356 4.350 -0.000 0.000 0.191 230 E C 1.878 178.707 176.600 0.382 0.000 0.982 230 E CA 0.407 56.997 56.400 0.317 0.000 0.809 230 E CB -0.347 29.579 29.700 0.377 0.000 0.756 230 E HN 0.357 nan 8.360 nan 0.000 0.459 231 F N 0.418 120.518 119.950 0.251 0.000 2.163 231 F HA 0.066 4.592 4.527 -0.000 0.000 0.297 231 F C 0.821 176.628 175.800 0.012 0.000 1.094 231 F CA 0.703 58.710 58.000 0.012 0.000 1.290 231 F CB 0.336 39.349 39.000 0.021 0.000 1.017 231 F HN -0.030 nan 8.300 nan 0.000 0.483 232 I N 0.795 121.521 120.570 0.259 0.000 2.320 232 I HA 0.151 4.321 4.170 -0.000 0.000 0.283 232 I C 0.398 176.562 176.117 0.079 0.000 1.086 232 I CA 0.422 61.808 61.300 0.143 0.000 1.539 232 I CB -1.033 37.080 38.000 0.188 0.000 1.504 232 I HN 0.148 nan 8.210 nan 0.000 0.661 233 S N 0.402 116.122 115.700 0.033 0.000 2.221 233 S HA -0.015 4.455 4.470 -0.000 0.000 0.264 233 S C 1.414 176.016 174.600 0.002 0.000 0.971 233 S CA 0.220 58.439 58.200 0.032 0.000 1.397 233 S CB 0.438 63.678 63.200 0.065 0.000 1.050 233 S HN 0.348 nan 8.310 nan 0.000 0.507 234 V N -0.240 119.661 119.914 -0.022 0.000 3.052 234 V HA 0.644 4.764 4.120 -0.000 0.000 0.254 234 V C 1.445 177.484 176.094 -0.091 0.000 1.100 234 V CA 1.425 63.705 62.300 -0.033 0.000 1.112 234 V CB -0.121 31.719 31.823 0.030 0.000 0.738 234 V HN 0.706 nan 8.190 nan 0.000 0.469 235 G N -0.558 108.152 108.800 -0.151 0.000 2.367 235 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.181 235 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.181 235 G C 0.584 175.328 174.900 -0.260 0.000 1.000 235 G CA -0.247 44.758 45.100 -0.158 0.000 0.693 235 G HN 1.257 nan 8.290 nan 0.000 0.480 236 G N 0.406 108.893 108.800 -0.523 0.000 2.361 236 G HA2 0.477 4.437 3.960 -0.000 0.000 0.260 236 G HA3 0.477 4.437 3.960 -0.000 0.000 0.260 236 G C 0.400 175.026 174.900 -0.456 0.000 1.261 236 G CA 0.600 45.158 45.100 -0.902 0.000 0.897 236 G HN 0.242 nan 8.290 nan 0.000 0.499 237 N N 1.600 120.239 118.700 -0.102 0.000 2.833 237 N HA 0.309 5.049 4.740 -0.000 0.000 0.168 237 N C 1.407 177.025 175.510 0.180 0.000 1.383 237 N CA 0.644 53.747 53.050 0.089 0.000 1.103 237 N CB 0.387 38.889 38.487 0.024 0.000 1.235 237 N HN 0.589 nan 8.380 nan 0.000 0.437 238 G N -0.351 108.504 108.800 0.092 0.000 3.842 238 G HA2 0.081 4.041 3.960 -0.000 0.000 0.153 238 G HA3 0.081 4.041 3.960 -0.000 0.000 0.153 238 G C 0.345 175.273 174.900 0.047 0.000 1.165 238 G CA -0.273 44.873 45.100 0.077 0.000 0.819 238 G HN 0.132 nan 8.290 nan 0.000 0.717 242 H N 1.059 120.144 119.070 0.024 0.000 2.395 242 H HA 0.226 4.782 4.556 -0.000 0.000 0.299 242 H C 1.690 177.055 175.328 0.062 0.000 1.070 242 H CA 2.004 58.071 56.048 0.032 0.000 1.356 242 H CB 0.154 29.927 29.762 0.019 0.000 1.401 242 H HN 0.387 nan 8.280 nan 0.000 0.524 243 K N 0.104 120.552 120.400 0.081 0.000 2.057 243 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 243 K C 2.167 178.800 176.600 0.055 0.000 1.050 243 K CA 1.352 57.684 56.287 0.075 0.000 0.935 243 K CB -0.001 32.566 32.500 0.111 0.000 0.715 243 K HN 0.427 nan 8.250 nan 0.000 0.439 244 E N 0.320 120.545 120.200 0.041 0.000 2.153 244 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 244 E C 1.692 178.294 176.600 0.002 0.000 0.988 244 E CA 0.958 57.373 56.400 0.024 0.000 0.811 244 E CB 0.060 29.769 29.700 0.015 0.000 0.746 244 E HN 0.307 nan 8.360 nan 0.000 0.466 245 A N 0.586 123.398 122.820 -0.013 0.000 2.021 245 A HA -0.041 4.278 4.320 -0.000 0.000 0.216 245 A C 1.978 179.588 177.584 0.043 0.000 1.163 245 A CA 0.417 52.447 52.037 -0.012 0.000 0.676 245 A CB -0.099 18.888 19.000 -0.022 0.000 0.818 245 A HN 0.220 nan 8.150 nan 0.000 0.453 246 I N -0.603 119.959 120.570 -0.013 0.000 2.286 246 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 246 I C 2.207 178.358 176.117 0.057 0.000 1.104 246 I CA 1.051 62.364 61.300 0.022 0.000 1.397 246 I CB -1.131 36.884 38.000 0.025 0.000 1.072 246 I HN 0.205 nan 8.210 nan 0.000 0.417 247 L N -0.021 121.248 121.223 0.077 0.000 2.141 247 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 247 L C 2.315 179.222 176.870 0.060 0.000 1.094 247 L CA 1.228 56.140 54.840 0.121 0.000 0.763 247 L CB -0.739 41.411 42.059 0.152 0.000 0.908 247 L HN 0.165 nan 8.230 nan 0.000 0.437 248 L N -1.105 120.128 121.223 0.017 0.000 2.341 248 L HA 0.108 4.448 4.340 -0.000 0.000 0.214 248 L C 2.257 179.140 176.870 0.022 0.000 1.115 248 L CA 1.215 56.045 54.840 -0.017 0.000 0.820 248 L CB -0.708 41.334 42.059 -0.029 0.000 0.944 248 L HN 0.182 nan 8.230 nan 0.000 0.452 249 G N -0.203 108.633 108.800 0.059 0.000 2.470 249 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.220 249 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.220 249 G C 0.729 175.514 174.900 -0.192 0.000 1.121 249 G CA -0.002 45.042 45.100 -0.094 0.000 0.766 249 G HN 0.169 nan 8.290 nan 0.000 0.553 250 L N 1.076 122.268 121.223 -0.053 0.000 2.505 250 L HA 0.369 4.709 4.340 -0.000 0.000 0.279 250 L C 1.261 178.115 176.870 -0.028 0.000 1.211 250 L CA 0.646 55.478 54.840 -0.013 0.000 1.059 250 L CB -0.169 41.953 42.059 0.104 0.000 1.340 250 L HN 0.271 nan 8.230 nan 0.000 0.447 251 R N 0.917 121.375 120.500 -0.069 0.000 2.700 251 R HA -0.047 4.293 4.340 -0.000 0.000 0.151 251 R C 1.513 177.794 176.300 -0.032 0.000 0.918 251 R CA -0.023 56.045 56.100 -0.054 0.000 1.891 251 R CB 0.058 30.317 30.300 -0.068 0.000 1.667 251 R HN 0.395 nan 8.270 nan 0.000 0.523 252 Y N 2.100 122.295 120.300 -0.176 0.000 2.128 252 Y HA -0.106 4.444 4.550 0.000 0.000 0.284 252 Y C 1.385 177.241 175.900 -0.073 0.000 1.154 252 Y CA 1.742 59.762 58.100 -0.133 0.000 1.149 252 Y CB 0.400 38.754 38.460 -0.176 0.000 0.976 252 Y HN -0.174 nan 8.280 nan 0.000 0.505 253 K N 0.330 120.677 120.400 -0.088 0.000 2.358 253 K HA 0.080 4.400 4.320 -0.000 0.000 0.200 253 K C -0.449 176.104 176.600 -0.078 0.000 1.030 253 K CA 0.157 56.361 56.287 -0.137 0.000 1.097 253 K CB 0.486 32.965 32.500 -0.036 0.000 0.862 253 K HN 0.173 nan 8.250 nan 0.000 0.534 254 K N 1.107 121.475 120.400 -0.053 0.000 4.868 254 K HA -0.147 4.173 4.320 -0.000 0.000 0.324 254 K C -0.402 176.197 176.600 -0.001 0.000 0.971 254 K CA 0.430 56.701 56.287 -0.025 0.000 1.034 254 K CB -1.739 30.740 32.500 -0.036 0.000 1.672 254 K HN 0.113 nan 8.250 nan 0.000 0.426 255 L N -1.832 119.402 121.223 0.020 0.000 2.745 255 L HA 0.298 4.638 4.340 -0.000 0.000 0.296 255 L C 0.547 177.438 176.870 0.035 0.000 1.362 255 L CA -0.559 54.292 54.840 0.019 0.000 0.724 255 L CB -0.681 41.379 42.059 0.001 0.000 1.069 255 L HN 0.292 nan 8.230 nan 0.000 0.535 256 Y N 1.588 121.855 120.300 -0.056 0.000 2.190 256 Y HA 0.117 4.667 4.550 -0.000 0.000 0.290 256 Y C 1.801 177.671 175.900 -0.050 0.000 1.115 256 Y CA 1.667 59.727 58.100 -0.065 0.000 1.107 256 Y CB 0.263 38.687 38.460 -0.060 0.000 1.033 256 Y HN 0.398 nan 8.280 nan 0.000 0.502 257 N N 0.148 118.867 118.700 0.031 0.000 2.309 257 N HA -0.157 4.583 4.740 -0.000 0.000 0.182 257 N C 1.727 177.183 175.510 -0.090 0.000 1.018 257 N CA 1.222 54.238 53.050 -0.057 0.000 0.876 257 N CB -0.223 38.306 38.487 0.070 0.000 0.972 257 N HN 0.498 nan 8.380 nan 0.000 0.434 258 Q N -0.033 119.735 119.800 -0.053 0.000 2.119 258 Q HA 0.059 4.399 4.340 -0.000 0.000 0.201 258 Q C 1.550 177.526 176.000 -0.040 0.000 0.972 258 Q CA 1.198 56.978 55.803 -0.039 0.000 0.847 258 Q CB 0.010 28.741 28.738 -0.012 0.000 0.903 258 Q HN 0.452 nan 8.270 nan 0.000 0.433 259 A N -0.093 122.692 122.820 -0.059 0.000 2.178 259 A HA -0.014 4.306 4.320 -0.000 0.000 0.211 259 A C 1.817 179.355 177.584 -0.075 0.000 1.157 259 A CA 0.488 52.539 52.037 0.023 0.000 0.780 259 A CB -0.117 18.836 19.000 -0.078 0.000 0.828 259 A HN 0.182 nan 8.150 nan 0.000 0.476 260 R N -0.732 119.625 120.500 -0.239 0.000 2.073 260 R HA 0.012 4.352 4.340 -0.000 0.000 0.229 260 R C 1.610 177.828 176.300 -0.137 0.000 1.120 260 R CA 1.916 57.845 56.100 -0.284 0.000 0.967 260 R CB -0.540 29.510 30.300 -0.418 0.000 0.862 260 R HN 0.219 nan 8.270 nan 0.000 0.436 261 V N 0.002 119.849 119.914 -0.111 0.000 3.471 261 V HA 0.100 4.220 4.120 -0.000 0.000 0.258 261 V C 1.232 177.255 176.094 -0.118 0.000 1.192 261 V CA 0.962 63.208 62.300 -0.089 0.000 1.116 261 V CB -0.089 31.691 31.823 -0.072 0.000 0.792 261 V HN 0.275 nan 8.190 nan 0.000 0.459 262 K N -0.985 119.317 120.400 -0.163 0.000 2.262 262 K HA 0.115 4.435 4.320 -0.000 0.000 0.200 262 K C -0.245 176.022 176.600 -0.555 0.000 1.049 262 K CA 0.574 56.645 56.287 -0.360 0.000 0.979 262 K CB 0.268 32.502 32.500 -0.444 0.000 0.773 262 K HN 0.444 nan 8.250 nan 0.000 0.474 263 Y N -0.813 119.448 120.300 -0.065 0.000 2.602 263 Y HA 0.061 4.611 4.550 -0.000 0.000 0.342 263 Y C 1.108 176.998 175.900 -0.016 0.000 1.029 263 Y CA -1.136 56.946 58.100 -0.029 0.000 1.080 263 Y CB 1.512 39.950 38.460 -0.038 0.000 1.284 263 Y HN -0.139 nan 8.280 nan 0.000 0.485 264 S N 0.350 116.185 115.700 0.225 0.000 2.803 264 S HA 0.042 4.512 4.470 -0.000 0.000 0.226 264 S C 0.416 175.115 174.600 0.165 0.000 0.962 264 S CA -0.116 58.176 58.200 0.153 0.000 0.968 264 S CB -0.915 62.374 63.200 0.149 0.000 0.786 264 S HN 0.568 nan 8.310 nan 0.000 0.527 265 L N 0.000 121.300 121.223 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 54.863 54.840 0.038 0.000 0.813 265 L CB 0.000 41.907 42.059 -0.253 0.000 0.961 265 L HN 0.000 nan 8.230 nan 0.000 0.502