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 1e0b_1_B DATA FIRST_RESID 266 DATA SEQUENCE YDSWEDLVSS IDTIERKDDG TLEIYLTWKN GAISHHPSTI TNKKCPQKML DATA SEQUENCE QFYESHLTF 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 266 Y C 0.000 175.847 175.900 -0.088 0.000 1.272 266 Y CA 0.000 58.062 58.100 -0.063 0.000 1.940 266 Y CB 0.000 38.410 38.460 -0.083 0.000 1.050 267 D N 0.568 120.935 120.400 -0.055 0.000 2.745 267 D HA 0.100 4.740 4.640 -0.000 0.000 0.229 267 D C 0.904 177.159 176.300 -0.076 0.000 1.088 267 D CA 0.712 54.660 54.000 -0.087 0.000 1.054 267 D CB 0.053 40.846 40.800 -0.013 0.000 1.132 267 D HN 0.250 nan 8.370 nan 0.000 0.464 268 S N -1.383 114.209 115.700 -0.180 0.000 2.720 268 S HA -0.030 4.440 4.470 -0.000 0.000 0.222 268 S C 0.468 175.219 174.600 0.251 0.000 0.958 268 S CA -0.536 57.644 58.200 -0.034 0.000 0.943 268 S CB -0.317 62.800 63.200 -0.139 0.000 0.779 268 S HN 0.469 nan 8.310 nan 0.000 0.526 269 W N 1.547 122.810 121.300 -0.062 0.000 2.975 269 W HA 0.460 5.120 4.660 0.000 0.000 0.316 269 W C 1.556 178.058 176.519 -0.028 0.000 1.131 269 W CA -1.210 56.134 57.345 -0.002 0.000 1.624 269 W CB -0.306 29.137 29.460 -0.027 0.000 1.038 269 W HN 0.275 nan 8.180 nan 0.000 0.571 270 E N 0.494 120.793 120.200 0.165 0.000 2.130 270 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 270 E C 0.642 177.278 176.600 0.061 0.000 0.998 270 E CA 1.454 57.902 56.400 0.080 0.000 0.806 270 E CB -0.162 29.568 29.700 0.050 0.000 0.738 270 E HN 0.277 nan 8.360 nan 0.000 0.459 271 D N -0.517 119.928 120.400 0.076 0.000 2.349 271 D HA 0.079 4.719 4.640 -0.000 0.000 0.214 271 D C 1.639 177.978 176.300 0.065 0.000 1.063 271 D CA 0.136 54.169 54.000 0.056 0.000 0.847 271 D CB 0.428 41.256 40.800 0.047 0.000 0.933 271 D HN 0.189 nan 8.370 nan 0.000 0.513 272 L N -0.311 120.970 121.223 0.096 0.000 2.575 272 L HA 0.168 4.508 4.340 -0.000 0.000 0.228 272 L C 0.617 177.566 176.870 0.132 0.000 1.075 272 L CA 0.167 55.090 54.840 0.137 0.000 0.867 272 L CB 0.604 42.781 42.059 0.197 0.000 1.097 272 L HN -0.243 nan 8.230 nan 0.000 0.485 273 V N -0.016 119.869 119.914 -0.048 0.000 2.498 273 V HA 0.095 4.215 4.120 -0.000 0.000 0.279 273 V C 1.251 177.262 176.094 -0.138 0.000 1.048 273 V CA 0.346 62.485 62.300 -0.270 0.000 0.967 273 V CB 1.659 33.243 31.823 -0.398 0.000 0.988 273 V HN 0.162 nan 8.190 nan 0.000 0.473 274 S N 3.263 118.880 115.700 -0.138 0.000 2.356 274 S HA 0.062 4.532 4.470 -0.000 0.000 0.219 274 S C 0.753 175.305 174.600 -0.080 0.000 1.036 274 S CA 0.855 59.013 58.200 -0.071 0.000 0.965 274 S CB 0.153 63.331 63.200 -0.038 0.000 0.864 274 S HN 1.082 nan 8.310 nan 0.000 0.471 275 S N -0.110 115.517 115.700 -0.121 0.000 2.565 275 S HA 0.593 5.063 4.470 -0.000 0.000 0.269 275 S C -1.289 173.223 174.600 -0.148 0.000 1.153 275 S CA -1.034 57.110 58.200 -0.093 0.000 0.835 275 S CB 0.890 64.069 63.200 -0.034 0.000 1.122 275 S HN 0.164 nan 8.310 nan 0.000 0.462 276 I N 2.344 122.832 120.570 -0.137 0.000 2.353 276 I HA 0.378 4.548 4.170 -0.000 0.000 0.293 276 I C 0.007 175.990 176.117 -0.223 0.000 0.992 276 I CA -0.285 60.850 61.300 -0.275 0.000 1.268 276 I CB 1.281 39.031 38.000 -0.417 0.000 1.387 276 I HN 0.819 nan 8.210 nan 0.000 0.478 277 D N 2.758 123.013 120.400 -0.242 0.000 2.514 277 D HA 0.076 4.716 4.640 -0.000 0.000 0.249 277 D C 0.756 177.017 176.300 -0.066 0.000 1.036 277 D CA 0.792 54.750 54.000 -0.070 0.000 0.911 277 D CB 1.175 41.966 40.800 -0.014 0.000 1.145 277 D HN 0.503 nan 8.370 nan 0.000 0.495 278 T N -0.329 114.090 114.554 -0.224 0.000 2.802 278 T HA 0.606 4.956 4.350 -0.000 0.000 0.311 278 T C -1.851 172.744 174.700 -0.175 0.000 1.405 278 T CA -0.536 61.480 62.100 -0.139 0.000 1.016 278 T CB 1.402 70.227 68.868 -0.072 0.000 1.352 278 T HN -0.151 nan 8.240 nan 0.000 0.498 279 I N 1.894 122.433 120.570 -0.053 0.000 2.686 279 I HA 0.497 4.667 4.170 -0.000 0.000 0.295 279 I C -0.736 175.434 176.117 0.088 0.000 1.114 279 I CA -0.840 60.473 61.300 0.021 0.000 1.038 279 I CB 2.479 40.481 38.000 0.004 0.000 1.238 279 I HN 0.587 nan 8.210 nan 0.000 0.420 280 E N 3.775 124.048 120.200 0.121 0.000 2.248 280 E HA 0.391 4.741 4.350 -0.000 0.000 0.267 280 E C -1.014 175.638 176.600 0.087 0.000 0.877 280 E CA -1.005 55.452 56.400 0.094 0.000 0.759 280 E CB 3.074 32.831 29.700 0.095 0.000 1.182 280 E HN 0.355 nan 8.360 nan 0.000 0.418 281 R N 3.205 123.748 120.500 0.072 0.000 2.296 281 R HA 0.136 4.476 4.340 -0.000 0.000 0.327 281 R C -0.125 176.203 176.300 0.046 0.000 1.137 281 R CA -0.202 55.935 56.100 0.062 0.000 1.020 281 R CB 0.085 30.421 30.300 0.060 0.000 1.110 281 R HN 0.319 nan 8.270 nan 0.000 0.499 282 K N 2.018 122.444 120.400 0.042 0.000 2.274 282 K HA -0.080 4.240 4.320 -0.000 0.000 0.255 282 K C 0.362 176.977 176.600 0.025 0.000 1.005 282 K CA 0.031 56.337 56.287 0.031 0.000 0.864 282 K CB 0.426 32.942 32.500 0.027 0.000 1.013 282 K HN 0.596 nan 8.250 nan 0.000 0.519 283 D N 1.394 121.806 120.400 0.020 0.000 2.097 283 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 283 D C 1.250 177.561 176.300 0.017 0.000 0.984 283 D CA 1.404 55.414 54.000 0.017 0.000 0.826 283 D CB -0.260 40.548 40.800 0.014 0.000 0.973 283 D HN 0.623 nan 8.370 nan 0.000 0.460 284 D N -0.096 120.314 120.400 0.017 0.000 2.392 284 D HA -0.047 4.593 4.640 -0.000 0.000 0.228 284 D C 1.510 177.821 176.300 0.018 0.000 1.003 284 D CA 1.119 55.129 54.000 0.016 0.000 0.917 284 D CB -0.144 40.665 40.800 0.016 0.000 0.890 284 D HN 0.340 nan 8.370 nan 0.000 0.532 285 G N 0.067 108.880 108.800 0.021 0.000 2.217 285 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.246 285 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.246 285 G C 0.591 175.508 174.900 0.029 0.000 0.990 285 G CA 0.561 45.675 45.100 0.024 0.000 0.627 285 G HN 0.785 nan 8.290 nan 0.000 0.522 286 T N -0.530 114.041 114.554 0.030 0.000 2.766 286 T HA 0.640 4.990 4.350 -0.000 0.000 0.295 286 T C 0.413 175.140 174.700 0.045 0.000 1.024 286 T CA -0.276 61.846 62.100 0.035 0.000 1.018 286 T CB 1.640 70.527 68.868 0.032 0.000 1.002 286 T HN 0.601 nan 8.240 nan 0.000 0.532 287 L N 0.943 122.198 121.223 0.053 0.000 2.322 287 L HA 0.601 4.941 4.340 -0.000 0.000 0.281 287 L C -0.131 176.773 176.870 0.057 0.000 1.014 287 L CA -0.963 53.917 54.840 0.066 0.000 0.815 287 L CB 1.801 43.912 42.059 0.086 0.000 1.247 287 L HN 0.701 nan 8.230 nan 0.000 0.421 288 E N 3.495 123.732 120.200 0.062 0.000 2.158 288 E HA 0.497 4.847 4.350 -0.000 0.000 0.271 288 E C -1.162 175.464 176.600 0.042 0.000 0.911 288 E CA -0.475 55.944 56.400 0.031 0.000 0.767 288 E CB 1.151 30.862 29.700 0.018 0.000 1.120 288 E HN 0.238 nan 8.360 nan 0.000 0.405 289 I N 4.879 125.429 120.570 -0.032 0.000 2.378 289 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 289 I C -0.653 175.387 176.117 -0.128 0.000 0.992 289 I CA -0.796 60.475 61.300 -0.047 0.000 1.154 289 I CB 0.483 38.440 38.000 -0.073 0.000 1.315 289 I HN 0.522 nan 8.210 nan 0.000 0.448 290 Y N 6.703 126.946 120.300 -0.095 0.000 2.328 290 Y HA 0.585 5.135 4.550 -0.000 0.000 0.337 290 Y C 0.205 176.025 175.900 -0.133 0.000 1.008 290 Y CA -0.783 57.286 58.100 -0.052 0.000 1.129 290 Y CB 1.465 39.898 38.460 -0.045 0.000 1.185 290 Y HN 0.455 nan 8.280 nan 0.000 0.476 291 L N -0.432 120.771 121.223 -0.032 0.000 2.322 291 L HA 0.940 5.280 4.340 -0.000 0.000 0.252 291 L C -0.601 176.160 176.870 -0.183 0.000 1.055 291 L CA -0.896 53.842 54.840 -0.169 0.000 0.849 291 L CB 1.747 43.613 42.059 -0.321 0.000 1.446 291 L HN 0.298 nan 8.230 nan 0.000 0.416 292 T N -0.210 114.195 114.554 -0.249 0.000 2.824 292 T HA 0.546 4.896 4.350 -0.000 0.000 0.282 292 T C -1.170 173.367 174.700 -0.273 0.000 0.993 292 T CA 0.047 62.051 62.100 -0.160 0.000 0.967 292 T CB 0.615 69.448 68.868 -0.058 0.000 0.960 292 T HN 0.499 nan 8.240 nan 0.000 0.441 293 W N 1.748 123.000 121.300 -0.080 0.000 2.283 293 W HA 0.436 5.096 4.660 -0.000 0.000 0.341 293 W C 1.587 178.059 176.519 -0.078 0.000 1.206 293 W CA -0.829 56.449 57.345 -0.112 0.000 1.294 293 W CB 0.665 30.032 29.460 -0.154 0.000 1.154 293 W HN 0.616 nan 8.180 nan 0.000 0.613 294 K N 0.988 121.491 120.400 0.171 0.000 2.360 294 K HA -0.180 4.140 4.320 -0.000 0.000 0.201 294 K C 1.309 177.953 176.600 0.074 0.000 1.046 294 K CA 1.122 57.460 56.287 0.085 0.000 0.945 294 K CB -0.127 32.410 32.500 0.061 0.000 0.750 294 K HN 0.422 nan 8.250 nan 0.000 0.464 295 N N -0.374 118.383 118.700 0.094 0.000 2.383 295 N HA -0.010 4.730 4.740 -0.000 0.000 0.192 295 N C 0.972 176.508 175.510 0.042 0.000 1.141 295 N CA 0.938 54.010 53.050 0.037 0.000 0.851 295 N CB 0.620 39.096 38.487 -0.018 0.000 0.976 295 N HN 0.205 nan 8.380 nan 0.000 0.465 296 G N -1.116 107.730 108.800 0.077 0.000 2.241 296 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 296 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 296 G C 0.342 175.294 174.900 0.086 0.000 0.998 296 G CA 0.232 45.370 45.100 0.064 0.000 0.621 296 G HN 0.821 nan 8.290 nan 0.000 0.519 297 A N 0.263 123.152 122.820 0.114 0.000 2.346 297 A HA 0.738 5.058 4.320 -0.000 0.000 0.252 297 A C 0.506 178.248 177.584 0.264 0.000 1.089 297 A CA 0.577 52.692 52.037 0.130 0.000 0.797 297 A CB 0.105 19.119 19.000 0.023 0.000 1.047 297 A HN 1.717 nan 8.150 nan 0.000 0.494 298 I N -1.689 119.006 120.570 0.208 0.000 2.730 298 I HA 0.849 5.019 4.170 -0.000 0.000 0.298 298 I C -0.288 175.940 176.117 0.185 0.000 1.089 298 I CA -0.492 60.925 61.300 0.195 0.000 1.041 298 I CB 2.447 40.519 38.000 0.120 0.000 1.235 298 I HN 0.773 nan 8.210 nan 0.000 0.423 299 S N 1.994 117.786 115.700 0.152 0.000 2.611 299 S HA 0.571 5.041 4.470 -0.000 0.000 0.268 299 S C -1.379 173.100 174.600 -0.201 0.000 1.156 299 S CA -0.868 57.320 58.200 -0.021 0.000 0.817 299 S CB 1.607 64.885 63.200 0.129 0.000 1.122 299 S HN 1.056 nan 8.310 nan 0.000 0.466 300 H N -0.388 118.385 119.070 -0.494 0.000 2.747 300 H HA 0.759 5.315 4.556 -0.000 0.000 0.371 300 H C -1.290 173.534 175.328 -0.840 0.000 1.161 300 H CA -0.720 54.915 56.048 -0.688 0.000 1.167 300 H CB 1.668 30.745 29.762 -1.141 0.000 1.732 300 H HN 0.838 nan 8.280 nan 0.000 0.544 301 H N -0.060 118.998 119.070 -0.020 0.000 3.037 301 H HA 0.230 4.786 4.556 -0.000 0.000 0.355 301 H C -2.962 172.388 175.328 0.038 0.000 1.263 301 H CA -1.628 54.455 56.048 0.058 0.000 1.129 301 H CB 2.240 32.093 29.762 0.152 0.000 1.861 301 H HN 0.416 nan 8.280 nan 0.000 0.546 302 P HA -0.040 nan 4.420 nan 0.000 0.269 302 P C 0.969 178.320 177.300 0.084 0.000 1.209 302 P CA 0.102 63.258 63.100 0.095 0.000 0.776 302 P CB 0.755 32.502 31.700 0.079 0.000 0.876 303 S N 0.390 116.126 115.700 0.060 0.000 2.442 303 S HA -0.164 4.306 4.470 -0.000 0.000 0.236 303 S C 1.601 176.224 174.600 0.038 0.000 1.007 303 S CA 1.789 60.021 58.200 0.053 0.000 0.965 303 S CB -1.731 61.511 63.200 0.070 0.000 0.773 303 S HN 0.594 nan 8.310 nan 0.000 0.504 304 T N 0.032 114.605 114.554 0.031 0.000 2.962 304 T HA 0.128 4.478 4.350 -0.000 0.000 0.270 304 T C 1.658 176.350 174.700 -0.014 0.000 1.088 304 T CA 0.650 62.756 62.100 0.011 0.000 1.127 304 T CB -0.412 68.461 68.868 0.009 0.000 0.883 304 T HN 0.341 nan 8.240 nan 0.000 0.493 305 I N 2.660 123.222 120.570 -0.013 0.000 2.429 305 I HA -0.013 4.157 4.170 -0.000 0.000 0.247 305 I C 2.979 179.005 176.117 -0.152 0.000 1.099 305 I CA 1.695 62.943 61.300 -0.087 0.000 1.422 305 I CB -1.616 36.354 38.000 -0.049 0.000 1.112 305 I HN 0.475 nan 8.210 nan 0.000 0.430 306 T N -0.834 113.684 114.554 -0.060 0.000 2.867 306 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 306 T C 1.672 176.350 174.700 -0.037 0.000 1.057 306 T CA 1.083 63.157 62.100 -0.043 0.000 1.136 306 T CB -0.421 68.449 68.868 0.003 0.000 0.874 306 T HN 0.103 nan 8.240 nan 0.000 0.466 307 N N 2.326 121.020 118.700 -0.011 0.000 2.166 307 N HA -0.066 4.674 4.740 -0.000 0.000 0.186 307 N C 1.790 177.297 175.510 -0.005 0.000 1.019 307 N CA 1.676 54.734 53.050 0.014 0.000 0.856 307 N CB -0.221 38.285 38.487 0.032 0.000 0.993 307 N HN 0.841 nan 8.380 nan 0.000 0.426 308 K N -0.214 120.166 120.400 -0.033 0.000 2.308 308 K HA 0.170 4.490 4.320 -0.000 0.000 0.197 308 K C 1.404 177.978 176.600 -0.043 0.000 1.049 308 K CA 0.382 56.660 56.287 -0.016 0.000 0.991 308 K CB 0.282 32.784 32.500 0.002 0.000 0.836 308 K HN -0.186 nan 8.250 nan 0.000 0.500 309 K N 0.771 121.070 120.400 -0.167 0.000 2.116 309 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 309 K C 0.918 177.460 176.600 -0.096 0.000 1.052 309 K CA 1.137 57.235 56.287 -0.315 0.000 0.952 309 K CB 0.356 32.352 32.500 -0.840 0.000 0.729 309 K HN 0.475 nan 8.250 nan 0.000 0.446 310 C N -0.243 119.040 119.300 -0.027 0.000 3.421 310 C HA 0.363 4.823 4.460 -0.000 0.000 0.194 310 C C -1.621 173.375 174.990 0.011 0.000 1.418 310 C CA -1.565 57.467 59.018 0.024 0.000 1.226 310 C CB 0.598 28.376 27.740 0.063 0.000 1.875 310 C HN 0.060 nan 8.230 nan 0.000 0.561 311 P HA -0.197 nan 4.420 nan 0.000 0.216 311 P C 1.545 178.870 177.300 0.041 0.000 1.150 311 P CA 1.882 65.002 63.100 0.032 0.000 0.837 311 P CB 0.250 31.970 31.700 0.033 0.000 0.786 312 Q N -0.055 119.765 119.800 0.032 0.000 2.119 312 Q HA -0.079 4.261 4.340 -0.000 0.000 0.201 312 Q C 2.115 178.133 176.000 0.029 0.000 0.972 312 Q CA 1.139 56.963 55.803 0.035 0.000 0.847 312 Q CB -0.499 28.256 28.738 0.028 0.000 0.903 312 Q HN 0.329 nan 8.270 nan 0.000 0.433 313 K N 0.085 120.491 120.400 0.011 0.000 2.097 313 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 313 K C 1.996 178.587 176.600 -0.015 0.000 1.050 313 K CA 0.676 56.958 56.287 -0.009 0.000 0.938 313 K CB -0.123 32.350 32.500 -0.044 0.000 0.718 313 K HN 0.217 nan 8.250 nan 0.000 0.442 314 M N 0.763 120.351 119.600 -0.020 0.000 2.086 314 M HA -0.089 4.391 4.480 -0.000 0.000 0.261 314 M C 2.371 178.686 176.300 0.024 0.000 1.067 314 M CA 1.372 56.638 55.300 -0.058 0.000 1.116 314 M CB -1.030 31.575 32.600 0.009 0.000 1.348 314 M HN 0.054 nan 8.290 nan 0.000 0.407 315 L N -0.245 121.052 121.223 0.122 0.000 2.083 315 L HA -0.240 4.100 4.340 -0.000 0.000 0.209 315 L C 2.700 179.648 176.870 0.131 0.000 1.083 315 L CA 0.963 55.913 54.840 0.184 0.000 0.752 315 L CB -0.673 41.462 42.059 0.127 0.000 0.899 315 L HN 0.340 nan 8.230 nan 0.000 0.433 316 Q N -0.723 119.126 119.800 0.081 0.000 2.124 316 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 316 Q C 2.117 178.155 176.000 0.064 0.000 0.977 316 Q CA 1.681 57.522 55.803 0.064 0.000 0.850 316 Q CB -0.457 28.310 28.738 0.048 0.000 0.901 316 Q HN 0.459 nan 8.270 nan 0.000 0.429 317 F N 0.344 120.227 119.950 -0.112 0.000 2.084 317 F HA -0.251 4.276 4.527 -0.000 0.000 0.296 317 F C 1.874 177.606 175.800 -0.113 0.000 1.111 317 F CA 1.219 59.109 58.000 -0.184 0.000 1.224 317 F CB -0.403 38.377 39.000 -0.366 0.000 0.991 317 F HN -0.029 nan 8.300 nan 0.000 0.471 318 Y N 1.246 121.566 120.300 0.033 0.000 2.165 318 Y HA -0.206 4.345 4.550 0.000 0.000 0.286 318 Y C 2.509 178.351 175.900 -0.096 0.000 1.155 318 Y CA 1.768 59.837 58.100 -0.050 0.000 1.164 318 Y CB -1.150 37.340 38.460 0.049 0.000 0.978 318 Y HN 0.241 nan 8.280 nan 0.000 0.513 319 E N -0.568 119.686 120.200 0.089 0.000 2.150 319 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 319 E C 2.219 178.810 176.600 -0.016 0.000 0.985 319 E CA 1.461 57.875 56.400 0.023 0.000 0.814 319 E CB -0.221 29.499 29.700 0.032 0.000 0.752 319 E HN 0.509 nan 8.360 nan 0.000 0.466 320 S N -0.229 115.443 115.700 -0.047 0.000 2.489 320 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 320 S C 1.363 175.921 174.600 -0.069 0.000 0.995 320 S CA 0.584 58.752 58.200 -0.052 0.000 0.934 320 S CB -0.087 63.081 63.200 -0.055 0.000 0.771 320 S HN 0.211 nan 8.310 nan 0.000 0.522 321 H N 0.316 119.207 119.070 -0.298 0.000 2.568 321 H HA 0.547 5.103 4.556 -0.000 0.000 0.302 321 H C -0.717 174.520 175.328 -0.152 0.000 1.065 321 H CA -0.634 55.235 56.048 -0.297 0.000 1.140 321 H CB -0.151 29.294 29.762 -0.529 0.000 1.474 321 H HN 0.251 nan 8.280 nan 0.000 0.545 322 L N 1.271 122.444 121.223 -0.084 0.000 2.265 322 L HA 0.261 4.601 4.340 -0.000 0.000 0.289 322 L C 0.890 177.734 176.870 -0.044 0.000 1.033 322 L CA 0.135 54.895 54.840 -0.134 0.000 0.814 322 L CB 0.987 42.914 42.059 -0.219 0.000 1.203 322 L HN 0.240 nan 8.230 nan 0.000 0.423 323 T N 0.472 115.015 114.554 -0.018 0.000 3.091 323 T HA 0.370 4.720 4.350 -0.000 0.000 0.277 323 T C 0.421 175.300 174.700 0.299 0.000 0.996 323 T CA -0.290 61.888 62.100 0.130 0.000 0.897 323 T CB -0.434 68.445 68.868 0.019 0.000 1.109 323 T HN 0.284 nan 8.240 nan 0.000 0.534 324 F N 0.000 119.934 119.950 -0.026 0.000 0.000 324 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 324 F CA 0.000 57.989 58.000 -0.018 0.000 0.000 324 F CB 0.000 38.990 39.000 -0.017 0.000 0.000 324 F HN 0.000 nan 8.300 nan 0.000 0.000