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 3m0d_1_C DATA FIRST_RESID 266 DATA SEQUENCE FMKEKLLAEL EGKLRVFENI VAVLNKEVEA SHLALATSIH QSQLDRERIL DATA SEQUENCE SLEQRVVELQ QTL 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 266 F HA 0.000 nan 4.527 nan 0.000 0.279 266 F C 0.000 175.799 175.800 -0.002 0.000 0.967 266 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 266 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 267 M N 1.691 121.396 119.600 0.175 0.000 2.421 267 M HA 0.263 4.743 4.480 -0.001 0.000 0.258 267 M C 0.614 176.871 176.300 -0.071 0.000 1.122 267 M CA 0.393 55.694 55.300 0.003 0.000 1.078 267 M CB 0.090 32.709 32.600 0.032 0.000 1.380 267 M HN 0.307 nan 8.290 nan 0.000 0.499 268 K N 1.936 122.321 120.400 -0.024 0.000 2.217 268 K HA -0.116 4.204 4.320 -0.001 0.000 0.202 268 K C 1.841 178.281 176.600 -0.266 0.000 1.051 268 K CA 1.823 58.071 56.287 -0.065 0.000 0.952 268 K CB -0.039 32.512 32.500 0.085 0.000 0.736 268 K HN 0.696 nan 8.250 nan 0.000 0.453 269 E N 0.808 120.572 120.200 -0.728 0.000 2.274 269 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 269 E C 1.832 178.199 176.600 -0.388 0.000 0.996 269 E CA 0.961 56.932 56.400 -0.715 0.000 0.840 269 E CB 0.090 29.015 29.700 -1.292 0.000 0.772 269 E HN 0.067 nan 8.360 nan 0.000 0.491 270 K N 0.251 120.461 120.400 -0.317 0.000 2.167 270 K HA -0.050 4.269 4.320 -0.001 0.000 0.203 270 K C 2.087 178.614 176.600 -0.122 0.000 1.052 270 K CA 0.556 56.736 56.287 -0.177 0.000 0.956 270 K CB -0.000 32.422 32.500 -0.129 0.000 0.735 270 K HN 0.160 nan 8.250 nan 0.000 0.451 271 L N 1.336 122.492 121.223 -0.112 0.000 1.961 271 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 271 L C 1.849 178.675 176.870 -0.074 0.000 1.072 271 L CA 1.591 56.388 54.840 -0.072 0.000 0.749 271 L CB -0.777 41.252 42.059 -0.051 0.000 0.889 271 L HN 0.088 nan 8.230 nan 0.000 0.432 272 L N 0.257 121.428 121.223 -0.087 0.000 2.089 272 L HA -0.259 4.081 4.340 -0.001 0.000 0.213 272 L C 2.676 179.500 176.870 -0.076 0.000 1.079 272 L CA 2.122 56.918 54.840 -0.074 0.000 0.758 272 L CB -1.656 40.354 42.059 -0.082 0.000 0.891 272 L HN 0.474 nan 8.230 nan 0.000 0.433 273 A N -1.021 121.742 122.820 -0.095 0.000 1.858 273 A HA -0.272 4.047 4.320 -0.001 0.000 0.216 273 A C 2.285 179.824 177.584 -0.076 0.000 1.190 273 A CA 1.726 53.712 52.037 -0.084 0.000 0.617 273 A CB -0.665 18.280 19.000 -0.091 0.000 0.827 273 A HN 0.420 nan 8.150 nan 0.000 0.443 274 E N 0.171 120.327 120.200 -0.074 0.000 2.065 274 E HA -0.219 4.131 4.350 -0.001 0.000 0.201 274 E C 1.891 178.444 176.600 -0.079 0.000 1.016 274 E CA 1.848 58.206 56.400 -0.070 0.000 0.818 274 E CB -0.396 29.270 29.700 -0.056 0.000 0.749 274 E HN 0.595 nan 8.360 nan 0.000 0.453 275 L N 0.102 121.287 121.223 -0.064 0.000 2.017 275 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 275 L C 2.541 179.363 176.870 -0.080 0.000 1.073 275 L CA 1.858 56.663 54.840 -0.058 0.000 0.745 275 L CB -0.739 41.305 42.059 -0.026 0.000 0.894 275 L HN 0.246 nan 8.230 nan 0.000 0.432 276 E N 0.257 120.416 120.200 -0.068 0.000 2.097 276 E HA -0.215 4.134 4.350 -0.001 0.000 0.196 276 E C 2.178 178.721 176.600 -0.095 0.000 1.000 276 E CA 1.275 57.635 56.400 -0.066 0.000 0.804 276 E CB -0.343 29.325 29.700 -0.053 0.000 0.740 276 E HN 0.591 nan 8.360 nan 0.000 0.454 277 G N 1.109 109.843 108.800 -0.110 0.000 2.404 277 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.215 277 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.215 277 G C 1.420 176.191 174.900 -0.215 0.000 1.174 277 G CA 0.683 45.705 45.100 -0.130 0.000 0.780 277 G HN 0.093 nan 8.290 nan 0.000 0.537 278 K N -0.504 119.724 120.400 -0.285 0.000 2.009 278 K HA -0.045 4.275 4.320 -0.001 0.000 0.210 278 K C 2.394 178.519 176.600 -0.792 0.000 1.049 278 K CA 1.104 57.051 56.287 -0.567 0.000 0.929 278 K CB -0.383 31.807 32.500 -0.517 0.000 0.714 278 K HN 0.223 nan 8.250 nan 0.000 0.440 279 L N 1.388 122.361 121.223 -0.418 0.000 2.081 279 L HA -0.289 4.050 4.340 -0.001 0.000 0.212 279 L C 2.645 179.444 176.870 -0.119 0.000 1.080 279 L CA 2.254 56.987 54.840 -0.178 0.000 0.754 279 L CB -0.578 41.465 42.059 -0.026 0.000 0.893 279 L HN 0.149 nan 8.230 nan 0.000 0.433 280 R N -1.255 119.163 120.500 -0.137 0.000 2.096 280 R HA -0.080 4.260 4.340 -0.001 0.000 0.235 280 R C 2.117 178.374 176.300 -0.073 0.000 1.127 280 R CA 1.944 57.998 56.100 -0.077 0.000 0.968 280 R CB -1.931 28.327 30.300 -0.071 0.000 0.861 280 R HN 0.375 nan 8.270 nan 0.000 0.440 281 V N 0.105 119.919 119.914 -0.167 0.000 2.307 281 V HA -0.132 3.987 4.120 -0.001 0.000 0.245 281 V C 2.432 178.560 176.094 0.057 0.000 1.045 281 V CA 1.627 63.866 62.300 -0.103 0.000 1.024 281 V CB -0.700 31.008 31.823 -0.191 0.000 0.651 281 V HN 0.512 nan 8.190 nan 0.000 0.449 282 F N 1.077 121.025 119.950 -0.004 0.000 2.126 282 F HA -0.172 4.354 4.527 -0.001 0.000 0.299 282 F C 2.601 178.400 175.800 -0.002 0.000 1.096 282 F CA 1.573 59.572 58.000 -0.003 0.000 1.255 282 F CB -1.127 37.871 39.000 -0.003 0.000 0.997 282 F HN 0.359 nan 8.300 nan 0.000 0.479 283 E N 0.758 121.070 120.200 0.186 0.000 2.150 283 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 283 E C 1.511 178.154 176.600 0.071 0.000 0.985 283 E CA 1.511 57.974 56.400 0.104 0.000 0.814 283 E CB -0.692 29.049 29.700 0.068 0.000 0.752 283 E HN 0.542 nan 8.360 nan 0.000 0.466 284 N N 0.599 119.335 118.700 0.060 0.000 2.188 284 N HA -0.053 4.687 4.740 -0.001 0.000 0.184 284 N C 2.154 177.694 175.510 0.050 0.000 1.018 284 N CA 1.205 54.280 53.050 0.041 0.000 0.858 284 N CB -0.046 38.456 38.487 0.025 0.000 0.989 284 N HN 0.167 nan 8.380 nan 0.000 0.426 285 I N 0.591 121.206 120.570 0.076 0.000 2.179 285 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 285 I C 2.053 178.200 176.117 0.051 0.000 1.088 285 I CA 0.896 62.237 61.300 0.069 0.000 1.357 285 I CB -0.261 37.799 38.000 0.099 0.000 1.051 285 I HN -0.007 nan 8.210 nan 0.000 0.409 286 V N 1.173 121.121 119.914 0.057 0.000 2.392 286 V HA -0.347 3.773 4.120 -0.001 0.000 0.249 286 V C 2.722 178.833 176.094 0.028 0.000 1.059 286 V CA 1.977 64.298 62.300 0.036 0.000 1.051 286 V CB -1.031 30.814 31.823 0.037 0.000 0.658 286 V HN 0.518 nan 8.190 nan 0.000 0.455 287 A N -0.053 122.785 122.820 0.031 0.000 1.873 287 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 287 A C 2.390 179.986 177.584 0.019 0.000 1.193 287 A CA 2.477 54.527 52.037 0.023 0.000 0.629 287 A CB -0.819 18.194 19.000 0.021 0.000 0.826 287 A HN 0.361 nan 8.150 nan 0.000 0.447 288 V N 0.233 120.160 119.914 0.021 0.000 2.261 288 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 288 V C 2.575 178.680 176.094 0.017 0.000 1.047 288 V CA 1.977 64.288 62.300 0.018 0.000 1.015 288 V CB -0.943 30.892 31.823 0.020 0.000 0.642 288 V HN 0.567 nan 8.190 nan 0.000 0.446 289 L N 0.454 121.688 121.223 0.018 0.000 2.043 289 L HA -0.257 4.082 4.340 -0.001 0.000 0.212 289 L C 2.543 179.423 176.870 0.016 0.000 1.075 289 L CA 2.355 57.205 54.840 0.015 0.000 0.752 289 L CB -0.924 41.142 42.059 0.012 0.000 0.891 289 L HN 0.508 nan 8.230 nan 0.000 0.432 290 N N 0.605 119.316 118.700 0.017 0.000 2.061 290 N HA -0.240 4.499 4.740 -0.001 0.000 0.193 290 N C 1.750 177.271 175.510 0.019 0.000 1.030 290 N CA 1.731 54.791 53.050 0.018 0.000 0.856 290 N CB -0.024 38.472 38.487 0.015 0.000 1.023 290 N HN 0.178 nan 8.380 nan 0.000 0.424 291 K N -0.017 120.393 120.400 0.016 0.000 2.097 291 K HA -0.173 4.146 4.320 -0.001 0.000 0.206 291 K C 2.020 178.632 176.600 0.019 0.000 1.049 291 K CA 1.366 57.662 56.287 0.015 0.000 0.933 291 K CB -0.177 32.330 32.500 0.012 0.000 0.717 291 K HN 0.398 nan 8.250 nan 0.000 0.442 292 E N 0.638 120.849 120.200 0.019 0.000 2.031 292 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 292 E C 1.921 178.537 176.600 0.027 0.000 0.994 292 E CA 1.140 57.552 56.400 0.019 0.000 0.800 292 E CB 0.123 29.832 29.700 0.015 0.000 0.752 292 E HN -0.001 nan 8.360 nan 0.000 0.447 293 V N 1.239 121.171 119.914 0.030 0.000 2.380 293 V HA -0.259 3.861 4.120 -0.001 0.000 0.251 293 V C 2.361 178.500 176.094 0.075 0.000 1.063 293 V CA 2.140 64.466 62.300 0.044 0.000 1.055 293 V CB -0.529 31.320 31.823 0.043 0.000 0.657 293 V HN 0.302 nan 8.190 nan 0.000 0.455 294 E N 0.572 120.809 120.200 0.061 0.000 2.046 294 E HA -0.099 4.251 4.350 -0.001 0.000 0.190 294 E C 2.225 178.868 176.600 0.073 0.000 0.982 294 E CA 1.548 57.987 56.400 0.066 0.000 0.800 294 E CB -0.638 29.076 29.700 0.023 0.000 0.756 294 E HN 0.467 nan 8.360 nan 0.000 0.449 295 A N 0.058 122.906 122.820 0.046 0.000 1.948 295 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 295 A C 2.463 180.077 177.584 0.050 0.000 1.177 295 A CA 2.145 54.205 52.037 0.039 0.000 0.636 295 A CB -0.849 18.165 19.000 0.024 0.000 0.815 295 A HN 0.290 nan 8.150 nan 0.000 0.449 296 S N -1.542 114.189 115.700 0.053 0.000 2.356 296 S HA -0.163 4.306 4.470 -0.001 0.000 0.223 296 S C 2.010 176.644 174.600 0.057 0.000 1.032 296 S CA 1.152 59.375 58.200 0.038 0.000 1.005 296 S CB -0.528 62.684 63.200 0.019 0.000 0.867 296 S HN 0.745 nan 8.310 nan 0.000 0.449 297 H N 1.034 120.105 119.070 0.002 0.000 2.353 297 H HA 0.041 4.597 4.556 -0.001 0.000 0.300 297 H C 2.150 177.479 175.328 0.003 0.000 1.090 297 H CA 1.331 57.381 56.048 0.003 0.000 1.327 297 H CB -0.528 29.235 29.762 0.002 0.000 1.383 297 H HN 0.303 nan 8.280 nan 0.000 0.508 298 L N -0.074 121.252 121.223 0.172 0.000 2.044 298 L HA -0.087 4.253 4.340 -0.001 0.000 0.205 298 L C 2.729 179.638 176.870 0.065 0.000 1.075 298 L CA 1.308 56.203 54.840 0.093 0.000 0.747 298 L CB -0.524 41.561 42.059 0.044 0.000 0.903 298 L HN 0.258 nan 8.230 nan 0.000 0.435 299 A N -0.257 122.593 122.820 0.050 0.000 1.917 299 A HA -0.262 4.057 4.320 -0.001 0.000 0.219 299 A C 2.142 179.746 177.584 0.033 0.000 1.182 299 A CA 2.014 54.071 52.037 0.032 0.000 0.633 299 A CB -0.897 18.117 19.000 0.023 0.000 0.819 299 A HN 0.432 nan 8.150 nan 0.000 0.448 300 L N -0.338 120.904 121.223 0.032 0.000 1.994 300 L HA -0.044 4.296 4.340 -0.001 0.000 0.208 300 L C 2.785 179.679 176.870 0.040 0.000 1.071 300 L CA 2.255 57.103 54.840 0.013 0.000 0.745 300 L CB -1.125 40.909 42.059 -0.042 0.000 0.892 300 L HN 0.364 nan 8.230 nan 0.000 0.431 301 A N -2.167 120.703 122.820 0.083 0.000 2.019 301 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 301 A C 2.205 179.844 177.584 0.091 0.000 1.164 301 A CA 2.073 54.172 52.037 0.104 0.000 0.644 301 A CB -0.929 18.161 19.000 0.151 0.000 0.805 301 A HN 0.522 nan 8.150 nan 0.000 0.449 302 T N -0.439 114.154 114.554 0.065 0.000 2.732 302 T HA -0.076 4.273 4.350 -0.001 0.000 0.261 302 T C 2.297 177.049 174.700 0.087 0.000 1.040 302 T CA 1.549 63.683 62.100 0.056 0.000 1.145 302 T CB -0.300 68.583 68.868 0.026 0.000 0.866 302 T HN 0.477 nan 8.240 nan 0.000 0.427 303 S N 1.256 116.992 115.700 0.059 0.000 2.370 303 S HA -0.051 4.418 4.470 -0.001 0.000 0.226 303 S C 2.035 176.669 174.600 0.056 0.000 1.033 303 S CA 1.043 59.273 58.200 0.050 0.000 1.011 303 S CB -0.480 62.737 63.200 0.028 0.000 0.852 303 S HN 0.375 nan 8.310 nan 0.000 0.457 304 I N 0.416 121.022 120.570 0.060 0.000 2.361 304 I HA -0.207 3.962 4.170 -0.001 0.000 0.251 304 I C 2.346 178.504 176.117 0.068 0.000 1.133 304 I CA 1.425 62.756 61.300 0.051 0.000 1.413 304 I CB -0.283 37.744 38.000 0.045 0.000 1.073 304 I HN 0.371 nan 8.210 nan 0.000 0.424 305 H N 0.755 119.832 119.070 0.012 0.000 2.333 305 H HA -0.139 4.417 4.556 -0.000 0.000 0.302 305 H C 2.237 177.569 175.328 0.008 0.000 1.075 305 H CA 1.648 57.702 56.048 0.011 0.000 1.348 305 H CB 0.113 29.883 29.762 0.013 0.000 1.393 305 H HN 0.273 nan 8.280 nan 0.000 0.509 306 Q N -0.203 119.683 119.800 0.143 0.000 2.291 306 Q HA -0.108 4.231 4.340 -0.001 0.000 0.205 306 Q C 2.235 178.228 176.000 -0.012 0.000 0.970 306 Q CA 1.329 57.176 55.803 0.075 0.000 0.876 306 Q CB 0.117 28.911 28.738 0.095 0.000 0.935 306 Q HN 0.532 nan 8.270 nan 0.000 0.455 307 S N -0.651 115.040 115.700 -0.015 0.000 2.562 307 S HA -0.047 4.422 4.470 -0.001 0.000 0.221 307 S C 1.514 176.083 174.600 -0.051 0.000 0.975 307 S CA 0.250 58.436 58.200 -0.023 0.000 0.918 307 S CB 0.215 63.411 63.200 -0.007 0.000 0.772 307 S HN 0.306 nan 8.310 nan 0.000 0.531 308 Q N 0.808 120.548 119.800 -0.100 0.000 2.123 308 Q HA 0.252 4.592 4.340 -0.001 0.000 0.196 308 Q C 2.071 178.007 176.000 -0.108 0.000 0.958 308 Q CA 1.212 56.946 55.803 -0.114 0.000 0.841 308 Q CB -0.344 28.293 28.738 -0.167 0.000 0.915 308 Q HN 0.506 nan 8.270 nan 0.000 0.455 309 L N 0.908 122.048 121.223 -0.138 0.000 2.131 309 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 309 L C 1.517 178.358 176.870 -0.047 0.000 1.092 309 L CA 0.737 55.525 54.840 -0.087 0.000 0.759 309 L CB -0.430 41.584 42.059 -0.075 0.000 0.903 309 L HN 0.215 nan 8.230 nan 0.000 0.435 310 D N 0.515 120.890 120.400 -0.041 0.000 2.149 310 D HA -0.112 4.527 4.640 -0.001 0.000 0.201 310 D C 2.570 178.856 176.300 -0.022 0.000 0.972 310 D CA 1.439 55.425 54.000 -0.023 0.000 0.835 310 D CB 0.094 40.885 40.800 -0.016 0.000 0.966 310 D HN 0.277 nan 8.370 nan 0.000 0.476 311 R N 1.380 121.862 120.500 -0.029 0.000 2.189 311 R HA -0.064 4.275 4.340 -0.001 0.000 0.218 311 R C 1.943 178.230 176.300 -0.023 0.000 1.074 311 R CA 1.174 57.260 56.100 -0.024 0.000 0.991 311 R CB -1.075 29.210 30.300 -0.026 0.000 0.883 311 R HN 0.374 nan 8.270 nan 0.000 0.457 312 E N -0.058 120.125 120.200 -0.027 0.000 2.046 312 E HA -0.114 4.235 4.350 -0.001 0.000 0.190 312 E C 2.896 179.486 176.600 -0.016 0.000 0.982 312 E CA 1.313 57.699 56.400 -0.023 0.000 0.800 312 E CB -0.222 29.462 29.700 -0.027 0.000 0.756 312 E HN 0.612 nan 8.360 nan 0.000 0.449 313 R N 1.434 121.925 120.500 -0.015 0.000 2.105 313 R HA -0.148 4.191 4.340 -0.001 0.000 0.239 313 R C 2.076 178.371 176.300 -0.009 0.000 1.135 313 R CA 1.713 57.807 56.100 -0.010 0.000 0.967 313 R CB -1.645 28.650 30.300 -0.008 0.000 0.861 313 R HN 0.163 nan 8.270 nan 0.000 0.442 314 I N 0.534 121.098 120.570 -0.010 0.000 2.142 314 I HA -0.272 3.897 4.170 -0.001 0.000 0.240 314 I C 2.490 178.602 176.117 -0.008 0.000 1.078 314 I CA 1.647 62.942 61.300 -0.009 0.000 1.343 314 I CB -0.237 37.758 38.000 -0.009 0.000 1.046 314 I HN 0.243 nan 8.210 nan 0.000 0.405 315 L N -0.499 120.718 121.223 -0.009 0.000 2.141 315 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 315 L C 2.689 179.555 176.870 -0.007 0.000 1.094 315 L CA 1.039 55.874 54.840 -0.008 0.000 0.763 315 L CB -0.660 41.394 42.059 -0.010 0.000 0.908 315 L HN 0.224 nan 8.230 nan 0.000 0.437 316 S N 0.465 116.160 115.700 -0.007 0.000 2.359 316 S HA -0.155 4.314 4.470 -0.001 0.000 0.224 316 S C 2.031 176.629 174.600 -0.005 0.000 1.035 316 S CA 1.288 59.485 58.200 -0.006 0.000 1.018 316 S CB -0.218 62.978 63.200 -0.006 0.000 0.876 316 S HN 0.317 nan 8.310 nan 0.000 0.448 317 L N 0.978 122.199 121.223 -0.005 0.000 2.083 317 L HA -0.100 4.239 4.340 -0.001 0.000 0.209 317 L C 2.663 179.531 176.870 -0.004 0.000 1.083 317 L CA 1.528 56.365 54.840 -0.004 0.000 0.752 317 L CB -0.541 41.516 42.059 -0.004 0.000 0.899 317 L HN 0.417 nan 8.230 nan 0.000 0.433 318 E N -0.444 119.753 120.200 -0.004 0.000 2.077 318 E HA -0.294 4.055 4.350 -0.001 0.000 0.193 318 E C 2.126 178.724 176.600 -0.003 0.000 0.989 318 E CA 1.197 57.595 56.400 -0.004 0.000 0.800 318 E CB -0.061 29.636 29.700 -0.004 0.000 0.746 318 E HN 0.477 nan 8.360 nan 0.000 0.452 319 Q N 1.069 120.867 119.800 -0.004 0.000 2.016 319 Q HA -0.165 4.174 4.340 -0.001 0.000 0.200 319 Q C 2.182 178.181 176.000 -0.003 0.000 0.978 319 Q CA 1.310 57.111 55.803 -0.003 0.000 0.833 319 Q CB 0.073 28.809 28.738 -0.003 0.000 0.895 319 Q HN 0.086 nan 8.270 nan 0.000 0.427 320 R N -0.651 119.848 120.500 -0.003 0.000 2.119 320 R HA -0.176 4.163 4.340 -0.001 0.000 0.246 320 R C 2.254 178.553 176.300 -0.002 0.000 1.146 320 R CA 1.671 57.770 56.100 -0.002 0.000 0.962 320 R CB -0.336 29.963 30.300 -0.002 0.000 0.863 320 R HN 0.199 nan 8.270 nan 0.000 0.442 321 V N -0.233 119.680 119.914 -0.002 0.000 2.488 321 V HA -0.153 3.966 4.120 -0.001 0.000 0.246 321 V C 2.176 178.269 176.094 -0.002 0.000 1.046 321 V CA 1.193 63.492 62.300 -0.002 0.000 1.053 321 V CB 0.006 31.828 31.823 -0.002 0.000 0.679 321 V HN 0.145 nan 8.190 nan 0.000 0.458 322 V N -0.153 119.760 119.914 -0.002 0.000 2.332 322 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 322 V C 2.557 178.650 176.094 -0.002 0.000 1.055 322 V CA 2.287 64.585 62.300 -0.002 0.000 1.038 322 V CB -0.402 31.419 31.823 -0.002 0.000 0.651 322 V HN 0.568 nan 8.190 nan 0.000 0.450 323 E N -0.236 119.963 120.200 -0.002 0.000 2.049 323 E HA -0.238 4.111 4.350 -0.001 0.000 0.198 323 E C 1.912 178.511 176.600 -0.001 0.000 1.007 323 E CA 1.511 57.910 56.400 -0.001 0.000 0.809 323 E CB -0.395 29.304 29.700 -0.001 0.000 0.749 323 E HN 0.406 nan 8.360 nan 0.000 0.450 324 L N 0.675 121.897 121.223 -0.001 0.000 2.083 324 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 324 L C 2.304 179.173 176.870 -0.001 0.000 1.083 324 L CA 1.628 56.468 54.840 -0.001 0.000 0.752 324 L CB -0.655 41.403 42.059 -0.001 0.000 0.899 324 L HN 0.200 nan 8.230 nan 0.000 0.433 325 Q N -1.035 118.764 119.800 -0.001 0.000 2.181 325 Q HA -0.240 4.100 4.340 -0.001 0.000 0.205 325 Q C 2.017 178.016 176.000 -0.001 0.000 0.980 325 Q CA 1.519 57.321 55.803 -0.001 0.000 0.862 325 Q CB -0.102 28.635 28.738 -0.001 0.000 0.905 325 Q HN 0.610 nan 8.270 nan 0.000 0.429 326 Q N -0.575 119.225 119.800 -0.001 0.000 2.408 326 Q HA -0.001 4.338 4.340 -0.001 0.000 0.205 326 Q C 0.538 176.538 176.000 -0.001 0.000 0.919 326 Q CA 0.869 56.671 55.803 -0.001 0.000 0.932 326 Q CB 0.798 29.535 28.738 -0.001 0.000 1.058 326 Q HN 0.278 nan 8.270 nan 0.000 0.517 327 T N -1.394 113.159 114.554 -0.001 0.000 3.221 327 T HA 0.493 4.842 4.350 -0.001 0.000 0.246 327 T C 0.019 174.718 174.700 -0.001 0.000 0.952 327 T CA -0.206 61.894 62.100 -0.001 0.000 0.994 327 T CB -0.134 68.733 68.868 -0.001 0.000 1.127 327 T HN -0.044 nan 8.240 nan 0.000 0.549 328 L N 0.000 121.223 121.223 -0.001 0.000 2.949 328 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 328 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 328 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 328 L HN 0.000 nan 8.230 nan 0.000 0.502