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 3h82_1_A DATA FIRST_RESID -1 DATA SEQUENCE EFKGXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX LDSKTFLSEH DATA SEQUENCE SMDMKFTYCD DRITELIGYH PEELLGRSAY EFYHALDSEN MTKSHQNLCT DATA SEQUENCE KGQVVSGQYR MLAKHGGYVW LETQGTVIYN PRNLQPQCIM CVNYVLSEIE DATA SEQUENCE K 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 -1 E HA 0.000 nan 4.350 nan 0.000 0.291 -1 E C 0.000 176.662 176.600 0.103 0.000 1.382 -1 E CA 0.000 56.446 56.400 0.076 0.000 0.976 -1 E CB 0.000 29.753 29.700 0.089 0.000 0.812 0 F N 4.286 124.244 119.950 0.014 0.000 2.612 0 F HA 0.090 4.677 4.527 0.099 0.000 0.389 0 F C -0.110 175.701 175.800 0.019 0.000 1.055 0 F CA 0.869 58.880 58.000 0.017 0.000 1.232 0 F CB 0.344 39.353 39.000 0.014 0.000 1.044 0 F HN -0.099 nan 8.300 nan 0.000 0.560 1 K N 4.289 124.302 120.400 -0.646 0.000 2.385 1 K HA 0.554 4.931 4.320 0.095 0.000 0.248 1 K C 0.160 176.336 176.600 -0.706 0.000 0.955 1 K CA -0.917 55.098 56.287 -0.454 0.000 0.816 1 K CB 1.781 34.146 32.500 -0.224 0.000 1.250 1 K HN 0.769 nan 8.250 nan 0.000 0.434 240 D N 1.008 121.402 120.400 -0.010 0.000 2.123 240 D HA -0.192 4.505 4.640 0.095 0.000 0.196 240 D C 2.029 178.345 176.300 0.027 0.000 0.992 240 D CA 1.930 55.938 54.000 0.014 0.000 0.833 240 D CB 0.287 41.097 40.800 0.017 0.000 0.954 240 D HN 0.365 nan 8.370 nan 0.000 0.455 241 S N -0.770 114.933 115.700 0.005 0.000 2.447 241 S HA -0.078 4.449 4.470 0.095 0.000 0.233 241 S C 1.619 176.245 174.600 0.044 0.000 1.006 241 S CA 0.473 58.682 58.200 0.015 0.000 0.957 241 S CB -0.239 62.951 63.200 -0.017 0.000 0.773 241 S HN 0.217 nan 8.310 nan 0.000 0.507 242 K N 0.990 121.412 120.400 0.038 0.000 2.444 242 K HA 0.185 4.562 4.320 0.095 0.000 0.193 242 K C -0.210 176.490 176.600 0.167 0.000 1.024 242 K CA 0.227 56.563 56.287 0.083 0.000 1.077 242 K CB 0.288 32.809 32.500 0.035 0.000 0.833 242 K HN 0.298 nan 8.250 nan 0.000 0.517 243 T N 1.282 115.932 114.554 0.160 0.000 2.885 243 T HA 0.503 4.910 4.350 0.095 0.000 0.285 243 T C -0.710 174.140 174.700 0.251 0.000 1.019 243 T CA -0.671 61.530 62.100 0.167 0.000 1.010 243 T CB 0.803 69.734 68.868 0.104 0.000 1.022 243 T HN 0.099 nan 8.240 nan 0.000 0.466 244 F N 0.810 120.828 119.950 0.113 0.000 2.578 244 F HA 0.774 5.345 4.527 0.073 0.000 0.311 244 F C -1.497 174.385 175.800 0.137 0.000 1.094 244 F CA -1.547 56.511 58.000 0.097 0.000 0.923 244 F CB 0.893 39.927 39.000 0.057 0.000 1.230 244 F HN 0.276 nan 8.300 nan 0.000 0.450 245 L N 3.457 124.826 121.223 0.245 0.000 2.312 245 L HA 0.697 5.094 4.340 0.095 0.000 0.281 245 L C -0.032 177.037 176.870 0.331 0.000 1.070 245 L CA -0.623 54.347 54.840 0.217 0.000 0.805 245 L CB 1.767 43.984 42.059 0.263 0.000 1.174 245 L HN 0.941 nan 8.230 nan 0.000 0.434 246 S N 1.093 116.964 115.700 0.285 0.000 2.569 246 S HA 0.592 5.119 4.470 0.095 0.000 0.280 246 S C -1.021 173.712 174.600 0.222 0.000 1.111 246 S CA -0.917 57.470 58.200 0.312 0.000 0.887 246 S CB 2.607 66.074 63.200 0.445 0.000 1.095 246 S HN 0.657 nan 8.310 nan 0.000 0.476 247 E N 0.683 120.946 120.200 0.106 0.000 2.238 247 E HA 0.448 4.854 4.350 0.095 0.000 0.267 247 E C -1.348 175.050 176.600 -0.337 0.000 0.887 247 E CA -0.702 55.717 56.400 0.030 0.000 0.769 247 E CB 1.178 30.945 29.700 0.111 0.000 1.187 247 E HN 0.825 nan 8.360 nan 0.000 0.416 248 H N 0.778 119.829 119.070 -0.032 0.000 2.851 248 H HA 0.226 4.867 4.556 0.142 0.000 0.372 248 H C -0.270 175.034 175.328 -0.039 0.000 1.158 248 H CA -0.773 55.222 56.048 -0.087 0.000 1.159 248 H CB 2.011 31.654 29.762 -0.197 0.000 1.757 248 H HN 0.628 nan 8.280 nan 0.000 0.546 249 S N 1.259 117.004 115.700 0.076 0.000 2.606 249 S HA 0.028 4.555 4.470 0.095 0.000 0.257 249 S C 1.517 176.158 174.600 0.068 0.000 1.327 249 S CA -0.668 57.566 58.200 0.056 0.000 0.984 249 S CB 0.737 63.965 63.200 0.046 0.000 0.941 249 S HN 0.501 nan 8.310 nan 0.000 0.576 250 M N 1.554 121.187 119.600 0.054 0.000 2.358 250 M HA -0.060 4.477 4.480 0.095 0.000 0.264 250 M C 1.278 177.665 176.300 0.145 0.000 1.064 250 M CA 1.110 56.458 55.300 0.080 0.000 1.093 250 M CB -1.725 30.902 32.600 0.044 0.000 1.401 250 M HN 0.894 nan 8.290 nan 0.000 0.440 251 D N -1.024 119.428 120.400 0.086 0.000 2.363 251 D HA -0.081 4.615 4.640 0.095 0.000 0.226 251 D C 1.095 177.356 176.300 -0.064 0.000 1.020 251 D CA 0.267 54.298 54.000 0.052 0.000 0.892 251 D CB -0.125 40.709 40.800 0.056 0.000 0.900 251 D HN 0.404 nan 8.370 nan 0.000 0.531 252 M N -1.869 117.684 119.600 -0.079 0.000 3.029 252 M HA -0.198 4.339 4.480 0.095 0.000 0.217 252 M C -0.491 175.791 176.300 -0.031 0.000 0.568 252 M CA 0.420 55.599 55.300 -0.203 0.000 0.828 252 M CB -1.464 30.827 32.600 -0.515 0.000 2.950 252 M HN 0.032 nan 8.290 nan 0.000 0.309 253 K N 1.028 121.459 120.400 0.051 0.000 2.368 253 K HA 0.333 4.710 4.320 0.095 0.000 0.282 253 K C -0.220 176.437 176.600 0.096 0.000 1.035 253 K CA -0.099 56.254 56.287 0.109 0.000 0.973 253 K CB 0.407 32.964 32.500 0.095 0.000 0.957 253 K HN -0.028 nan 8.250 nan 0.000 0.474 254 F N 1.480 121.440 119.950 0.016 0.000 2.578 254 F HA -0.088 4.468 4.527 0.049 0.000 0.376 254 F C 1.893 177.604 175.800 -0.148 0.000 1.085 254 F CA 0.626 58.478 58.000 -0.246 0.000 1.260 254 F CB 0.593 39.463 39.000 -0.216 0.000 1.095 254 F HN 0.624 nan 8.300 nan 0.000 0.573 255 T N 0.189 114.745 114.554 0.004 0.000 2.990 255 T HA 0.159 4.566 4.350 0.095 0.000 0.250 255 T C -0.490 174.299 174.700 0.149 0.000 1.041 255 T CA -0.056 62.086 62.100 0.070 0.000 1.010 255 T CB -0.143 68.757 68.868 0.053 0.000 1.003 255 T HN 0.506 nan 8.240 nan 0.000 0.499 256 Y N -0.354 119.948 120.300 0.004 0.000 2.565 256 Y HA 0.529 5.083 4.550 0.006 0.000 0.330 256 Y C -2.045 173.906 175.900 0.085 0.000 1.150 256 Y CA -1.794 56.321 58.100 0.025 0.000 1.055 256 Y CB 1.556 40.025 38.460 0.014 0.000 1.337 256 Y HN 0.232 nan 8.280 nan 0.000 0.457 257 C N 5.596 124.318 119.300 -0.963 0.000 2.782 257 C HA 0.528 5.045 4.460 0.095 0.000 0.328 257 C C -1.212 173.273 174.990 -0.841 0.000 1.145 257 C CA -0.525 58.119 59.018 -0.624 0.000 1.358 257 C CB 0.164 27.718 27.740 -0.311 0.000 1.841 257 C HN 0.972 nan 8.230 nan 0.000 0.477 258 D N 2.653 122.835 120.400 -0.362 0.000 2.358 258 D HA 0.199 4.896 4.640 0.095 0.000 0.244 258 D C 0.706 176.947 176.300 -0.098 0.000 1.163 258 D CA -0.028 53.895 54.000 -0.127 0.000 0.945 258 D CB 0.729 41.638 40.800 0.182 0.000 1.152 258 D HN 0.512 nan 8.370 nan 0.000 0.451 259 D N 0.052 120.420 120.400 -0.053 0.000 2.350 259 D HA -0.075 4.622 4.640 0.095 0.000 0.216 259 D C 1.593 177.843 176.300 -0.084 0.000 0.968 259 D CA 0.456 54.408 54.000 -0.079 0.000 0.894 259 D CB 0.047 40.829 40.800 -0.030 0.000 0.909 259 D HN 0.446 nan 8.370 nan 0.000 0.520 260 R N 0.414 120.904 120.500 -0.017 0.000 2.193 260 R HA -0.031 4.366 4.340 0.095 0.000 0.229 260 R C 2.326 178.564 176.300 -0.104 0.000 1.110 260 R CA 0.199 56.297 56.100 -0.003 0.000 0.988 260 R CB -0.158 30.205 30.300 0.105 0.000 0.871 260 R HN 0.239 nan 8.270 nan 0.000 0.458 261 I N 0.788 121.195 120.570 -0.270 0.000 2.454 261 I HA -0.267 3.960 4.170 0.095 0.000 0.254 261 I C 1.333 177.227 176.117 -0.373 0.000 1.156 261 I CA 1.339 62.290 61.300 -0.582 0.000 1.433 261 I CB 0.030 37.514 38.000 -0.860 0.000 1.082 261 I HN 0.156 nan 8.210 nan 0.000 0.432 262 T N 0.372 114.739 114.554 -0.312 0.000 2.737 262 T HA -0.176 4.231 4.350 0.095 0.000 0.265 262 T C 1.570 176.125 174.700 -0.241 0.000 1.038 262 T CA 1.457 63.349 62.100 -0.346 0.000 1.144 262 T CB -0.223 68.376 68.868 -0.448 0.000 0.866 262 T HN 0.467 nan 8.240 nan 0.000 0.434 263 E N 0.421 120.521 120.200 -0.166 0.000 2.482 263 E HA 0.112 4.519 4.350 0.095 0.000 0.196 263 E C 1.759 178.305 176.600 -0.090 0.000 1.047 263 E CA 0.292 56.627 56.400 -0.108 0.000 0.869 263 E CB -0.024 29.634 29.700 -0.069 0.000 0.836 263 E HN 0.459 nan 8.360 nan 0.000 0.520 264 L N -0.173 120.985 121.223 -0.109 0.000 2.316 264 L HA 0.155 4.552 4.340 0.095 0.000 0.207 264 L C 1.825 178.644 176.870 -0.086 0.000 1.070 264 L CA 0.623 55.423 54.840 -0.066 0.000 0.820 264 L CB 0.303 42.348 42.059 -0.024 0.000 0.992 264 L HN 0.132 nan 8.230 nan 0.000 0.466 265 I N -5.241 115.233 120.570 -0.161 0.000 3.768 265 I HA 0.531 4.758 4.170 0.095 0.000 0.328 265 I C 0.738 176.640 176.117 -0.359 0.000 1.413 265 I CA 0.201 61.392 61.300 -0.182 0.000 1.003 265 I CB 0.836 38.776 38.000 -0.100 0.000 1.727 265 I HN 0.095 nan 8.210 nan 0.000 0.657 266 G N 0.929 109.523 108.800 -0.342 0.000 2.279 266 G HA2 -0.277 3.740 3.960 0.095 0.000 0.223 266 G HA3 -0.277 3.740 3.960 0.095 0.000 0.223 266 G C -0.064 174.551 174.900 -0.475 0.000 1.015 266 G CA -0.029 44.848 45.100 -0.370 0.000 0.621 266 G HN 0.372 nan 8.290 nan 0.000 0.506 267 Y N 2.687 122.804 120.300 -0.304 0.000 2.397 267 Y HA 0.528 5.136 4.550 0.097 0.000 0.335 267 Y C 1.292 176.940 175.900 -0.420 0.000 1.213 267 Y CA -0.302 57.608 58.100 -0.316 0.000 1.391 267 Y CB 0.422 38.636 38.460 -0.410 0.000 1.293 267 Y HN 0.187 nan 8.280 nan 0.000 0.557 268 H N 4.072 123.117 119.070 -0.042 0.000 2.502 268 H HA 0.104 4.711 4.556 0.085 0.000 0.327 268 H C -1.642 173.583 175.328 -0.172 0.000 1.099 268 H CA -1.866 54.122 56.048 -0.100 0.000 1.323 268 H CB 1.478 31.197 29.762 -0.071 0.000 1.450 268 H HN 0.450 nan 8.280 nan 0.000 0.502 269 P HA -0.228 nan 4.420 nan 0.000 0.216 269 P C 1.594 178.774 177.300 -0.200 0.000 1.154 269 P CA 1.230 64.177 63.100 -0.255 0.000 0.865 269 P CB 0.398 31.949 31.700 -0.249 0.000 0.789 270 E N 0.744 120.890 120.200 -0.090 0.000 2.130 270 E HA -0.253 4.154 4.350 0.095 0.000 0.196 270 E C 1.772 178.325 176.600 -0.079 0.000 0.998 270 E CA 1.669 58.028 56.400 -0.068 0.000 0.806 270 E CB -0.245 29.433 29.700 -0.037 0.000 0.738 270 E HN 0.480 nan 8.360 nan 0.000 0.459 271 E N 0.021 120.177 120.200 -0.073 0.000 2.358 271 E HA -0.091 4.316 4.350 0.095 0.000 0.195 271 E C 2.208 178.725 176.600 -0.139 0.000 1.010 271 E CA 0.313 56.677 56.400 -0.060 0.000 0.856 271 E CB -0.223 29.487 29.700 0.016 0.000 0.795 271 E HN 0.301 nan 8.360 nan 0.000 0.504 272 L N 0.958 121.986 121.223 -0.325 0.000 2.341 272 L HA 0.146 4.543 4.340 0.095 0.000 0.214 272 L C 1.172 177.874 176.870 -0.281 0.000 1.115 272 L CA -0.062 54.445 54.840 -0.556 0.000 0.820 272 L CB -0.166 41.141 42.059 -1.254 0.000 0.944 272 L HN 0.143 nan 8.230 nan 0.000 0.452 273 L N 0.923 122.048 121.223 -0.163 0.000 2.499 273 L HA 0.090 4.487 4.340 0.095 0.000 0.273 273 L C 1.369 178.261 176.870 0.037 0.000 1.195 273 L CA 0.773 55.596 54.840 -0.029 0.000 0.882 273 L CB 0.003 42.048 42.059 -0.022 0.000 1.133 273 L HN 0.410 nan 8.230 nan 0.000 0.483 274 G N 2.075 110.932 108.800 0.096 0.000 2.176 274 G HA2 -0.211 3.806 3.960 0.095 0.000 0.253 274 G HA3 -0.211 3.806 3.960 0.095 0.000 0.253 274 G C 0.319 175.289 174.900 0.117 0.000 0.979 274 G CA -0.351 44.802 45.100 0.089 0.000 0.641 274 G HN 0.475 nan 8.290 nan 0.000 0.530 275 R N 0.659 121.268 120.500 0.182 0.000 2.536 275 R HA 0.694 5.091 4.340 0.095 0.000 0.279 275 R C 0.474 176.973 176.300 0.332 0.000 1.001 275 R CA -0.455 55.782 56.100 0.228 0.000 1.027 275 R CB 1.127 31.588 30.300 0.269 0.000 1.096 275 R HN 0.249 nan 8.270 nan 0.000 0.502 276 S N 0.655 116.476 115.700 0.202 0.000 2.564 276 S HA 0.229 4.756 4.470 0.095 0.000 0.278 276 S C 1.436 176.138 174.600 0.169 0.000 1.333 276 S CA 0.147 58.434 58.200 0.144 0.000 1.048 276 S CB 0.858 64.120 63.200 0.103 0.000 0.900 276 S HN 0.586 nan 8.310 nan 0.000 0.505 277 A N 4.653 127.437 122.820 -0.059 0.000 1.958 277 A HA -0.129 4.248 4.320 0.095 0.000 0.221 277 A C 1.659 178.815 177.584 -0.714 0.000 1.178 277 A CA 1.826 53.657 52.037 -0.344 0.000 0.642 277 A CB -1.216 17.332 19.000 -0.752 0.000 0.816 277 A HN 0.987 nan 8.150 nan 0.000 0.453 278 Y N -0.170 119.810 120.300 -0.533 0.000 2.256 278 Y HA -0.198 4.411 4.550 0.097 0.000 0.288 278 Y C 2.446 178.131 175.900 -0.359 0.000 1.155 278 Y CA 1.456 59.289 58.100 -0.444 0.000 1.203 278 Y CB -0.170 38.195 38.460 -0.157 0.000 0.980 278 Y HN 0.422 nan 8.280 nan 0.000 0.530 279 E N -0.639 119.391 120.200 -0.283 0.000 2.219 279 E HA -0.211 4.196 4.350 0.095 0.000 0.198 279 E C 0.817 176.943 176.600 -0.791 0.000 0.998 279 E CA 1.217 57.238 56.400 -0.632 0.000 0.818 279 E CB -0.210 28.841 29.700 -1.082 0.000 0.741 279 E HN 0.506 nan 8.360 nan 0.000 0.477 280 F N -1.489 118.406 119.950 -0.092 0.000 2.678 280 F HA 0.144 4.738 4.527 0.112 0.000 0.305 280 F C 0.044 175.950 175.800 0.177 0.000 1.090 280 F CA -0.411 57.596 58.000 0.013 0.000 1.272 280 F CB 0.279 39.266 39.000 -0.022 0.000 1.060 280 F HN -0.157 nan 8.300 nan 0.000 0.576 281 Y N 0.867 121.299 120.300 0.220 0.000 2.319 281 Y HA 0.146 4.755 4.550 0.099 0.000 0.328 281 Y C 1.085 177.074 175.900 0.149 0.000 1.133 281 Y CA -1.445 56.778 58.100 0.204 0.000 1.265 281 Y CB -0.318 38.218 38.460 0.127 0.000 1.218 281 Y HN 0.025 nan 8.280 nan 0.000 0.508 282 H N 2.306 121.501 119.070 0.208 0.000 2.897 282 H HA 0.093 4.705 4.556 0.094 0.000 0.347 282 H C 0.956 176.308 175.328 0.040 0.000 1.068 282 H CA 0.441 56.511 56.048 0.038 0.000 1.426 282 H CB 1.247 30.910 29.762 -0.165 0.000 1.410 282 H HN 0.891 nan 8.280 nan 0.000 0.597 283 A N 5.543 128.251 122.820 -0.186 0.000 1.940 283 A HA -0.203 4.174 4.320 0.095 0.000 0.221 283 A C 2.638 180.311 177.584 0.148 0.000 1.190 283 A CA 1.723 53.751 52.037 -0.015 0.000 0.647 283 A CB -0.643 18.288 19.000 -0.115 0.000 0.821 283 A HN 0.778 nan 8.150 nan 0.000 0.457 284 L N -0.984 120.471 121.223 0.387 0.000 2.478 284 L HA -0.053 4.344 4.340 0.095 0.000 0.223 284 L C 0.963 177.883 176.870 0.084 0.000 1.140 284 L CA 0.738 55.686 54.840 0.181 0.000 0.842 284 L CB -0.264 41.854 42.059 0.097 0.000 0.953 284 L HN 0.327 nan 8.230 nan 0.000 0.452 285 D N -1.881 118.576 120.400 0.094 0.000 2.449 285 D HA -0.017 4.680 4.640 0.095 0.000 0.210 285 D C 2.104 178.390 176.300 -0.023 0.000 1.094 285 D CA 0.327 54.335 54.000 0.013 0.000 0.846 285 D CB 0.645 41.444 40.800 -0.002 0.000 1.003 285 D HN -0.015 nan 8.370 nan 0.000 0.504 286 S N 1.329 117.077 115.700 0.079 0.000 2.365 286 S HA -0.271 4.256 4.470 0.095 0.000 0.225 286 S C 1.905 176.583 174.600 0.129 0.000 1.039 286 S CA 1.944 60.248 58.200 0.173 0.000 1.033 286 S CB 0.076 63.409 63.200 0.222 0.000 0.887 286 S HN 0.187 nan 8.310 nan 0.000 0.447 287 E N 1.383 121.624 120.200 0.067 0.000 2.110 287 E HA -0.109 4.298 4.350 0.095 0.000 0.193 287 E C 1.850 178.458 176.600 0.014 0.000 0.988 287 E CA 1.654 58.084 56.400 0.049 0.000 0.804 287 E CB -0.434 29.282 29.700 0.027 0.000 0.745 287 E HN 0.492 nan 8.360 nan 0.000 0.458 288 N N -0.249 118.435 118.700 -0.027 0.000 2.223 288 N HA -0.113 4.684 4.740 0.095 0.000 0.185 288 N C 1.435 176.859 175.510 -0.143 0.000 1.016 288 N CA 1.260 54.270 53.050 -0.065 0.000 0.863 288 N CB -0.151 38.301 38.487 -0.058 0.000 0.983 288 N HN 0.291 nan 8.380 nan 0.000 0.429 289 M N 0.403 119.852 119.600 -0.253 0.000 2.175 289 M HA -0.022 4.515 4.480 0.095 0.000 0.264 289 M C 1.946 178.146 176.300 -0.167 0.000 1.063 289 M CA 1.074 56.114 55.300 -0.433 0.000 1.119 289 M CB -1.634 30.383 32.600 -0.971 0.000 1.377 289 M HN 0.018 nan 8.290 nan 0.000 0.415 290 T N 1.079 115.652 114.554 0.032 0.000 2.665 290 T HA -0.175 4.231 4.350 0.095 0.000 0.268 290 T C 1.945 176.700 174.700 0.092 0.000 1.035 290 T CA 1.547 63.739 62.100 0.153 0.000 1.151 290 T CB -0.116 68.869 68.868 0.195 0.000 0.862 290 T HN 0.395 nan 8.240 nan 0.000 0.438 291 K N 0.901 121.319 120.400 0.029 0.000 2.026 291 K HA -0.044 4.333 4.320 0.095 0.000 0.208 291 K C 2.783 179.375 176.600 -0.013 0.000 1.048 291 K CA 1.500 57.792 56.287 0.008 0.000 0.929 291 K CB -0.224 32.272 32.500 -0.007 0.000 0.713 291 K HN 0.161 nan 8.250 nan 0.000 0.439 292 S N 0.146 115.816 115.700 -0.050 0.000 2.383 292 S HA -0.201 4.326 4.470 0.095 0.000 0.229 292 S C 1.824 176.404 174.600 -0.033 0.000 1.030 292 S CA 1.022 59.183 58.200 -0.065 0.000 1.002 292 S CB -0.442 62.677 63.200 -0.135 0.000 0.829 292 S HN 0.393 nan 8.310 nan 0.000 0.467 293 H N 1.247 120.248 119.070 -0.115 0.000 2.353 293 H HA -0.057 4.555 4.556 0.094 0.000 0.300 293 H C 2.117 177.417 175.328 -0.046 0.000 1.090 293 H CA 1.568 57.559 56.048 -0.095 0.000 1.327 293 H CB -0.029 29.675 29.762 -0.096 0.000 1.383 293 H HN 0.475 nan 8.280 nan 0.000 0.508 294 Q N -0.014 119.753 119.800 -0.056 0.000 2.084 294 Q HA -0.123 4.274 4.340 0.095 0.000 0.202 294 Q C 2.175 178.119 176.000 -0.092 0.000 0.978 294 Q CA 1.111 56.860 55.803 -0.090 0.000 0.844 294 Q CB 0.061 28.790 28.738 -0.015 0.000 0.898 294 Q HN 0.529 nan 8.270 nan 0.000 0.426 295 N N 0.746 119.408 118.700 -0.062 0.000 2.188 295 N HA -0.134 4.663 4.740 0.095 0.000 0.184 295 N C 1.824 177.300 175.510 -0.057 0.000 1.018 295 N CA 0.689 53.710 53.050 -0.048 0.000 0.858 295 N CB -0.171 38.297 38.487 -0.031 0.000 0.989 295 N HN 0.149 nan 8.380 nan 0.000 0.426 296 L N 1.247 122.419 121.223 -0.085 0.000 2.042 296 L HA -0.112 4.285 4.340 0.095 0.000 0.210 296 L C 2.117 178.935 176.870 -0.086 0.000 1.076 296 L CA 1.621 56.413 54.840 -0.082 0.000 0.749 296 L CB -0.829 41.172 42.059 -0.098 0.000 0.893 296 L HN 0.120 nan 8.230 nan 0.000 0.432 297 C N -1.607 117.594 119.300 -0.165 0.000 2.446 297 C HA -0.041 4.476 4.460 0.095 0.000 0.279 297 C C 2.693 177.674 174.990 -0.015 0.000 1.366 297 C CA 1.135 60.084 59.018 -0.115 0.000 1.763 297 C CB -1.186 26.425 27.740 -0.216 0.000 1.929 297 C HN 0.658 nan 8.230 nan 0.000 0.509 298 T N -0.335 114.201 114.554 -0.030 0.000 3.035 298 T HA 0.008 4.415 4.350 0.095 0.000 0.259 298 T C 1.752 176.454 174.700 0.003 0.000 1.078 298 T CA 1.072 63.166 62.100 -0.010 0.000 1.132 298 T CB -0.029 68.826 68.868 -0.022 0.000 0.900 298 T HN 0.582 nan 8.240 nan 0.000 0.480 299 K N -0.661 119.744 120.400 0.009 0.000 2.365 299 K HA 0.363 4.740 4.320 0.095 0.000 0.195 299 K C 1.518 178.147 176.600 0.049 0.000 1.079 299 K CA 0.599 56.895 56.287 0.015 0.000 0.979 299 K CB 0.693 33.196 32.500 0.005 0.000 0.929 299 K HN 0.279 nan 8.250 nan 0.000 0.523 300 G N 1.243 110.096 108.800 0.088 0.000 2.213 300 G HA2 -0.247 3.770 3.960 0.095 0.000 0.236 300 G HA3 -0.247 3.770 3.960 0.095 0.000 0.236 300 G C -0.024 174.935 174.900 0.097 0.000 0.991 300 G CA -0.062 45.144 45.100 0.177 0.000 0.629 300 G HN 0.295 nan 8.290 nan 0.000 0.517 301 Q N -1.142 118.688 119.800 0.049 0.000 2.435 301 Q HA 0.699 5.096 4.340 0.095 0.000 0.282 301 Q C -1.629 174.379 176.000 0.013 0.000 1.020 301 Q CA -0.605 55.216 55.803 0.030 0.000 0.820 301 Q CB 3.333 32.094 28.738 0.038 0.000 1.436 301 Q HN 0.569 nan 8.270 nan 0.000 0.395 302 V N 0.987 120.907 119.914 0.009 0.000 3.120 302 V HA 0.510 4.687 4.120 0.095 0.000 0.303 302 V C -1.664 174.439 176.094 0.015 0.000 1.238 302 V CA -0.580 61.721 62.300 0.001 0.000 1.008 302 V CB 2.621 34.430 31.823 -0.022 0.000 1.064 302 V HN 0.551 nan 8.190 nan 0.000 0.434 303 V N 4.684 124.611 119.914 0.021 0.000 2.398 303 V HA 0.547 4.724 4.120 0.095 0.000 0.286 303 V C 0.504 176.606 176.094 0.015 0.000 1.026 303 V CA -0.074 62.250 62.300 0.039 0.000 0.868 303 V CB 1.780 33.643 31.823 0.067 0.000 0.982 303 V HN 1.088 nan 8.190 nan 0.000 0.443 304 S N 4.119 119.822 115.700 0.006 0.000 2.596 304 S HA 0.495 5.022 4.470 0.095 0.000 0.260 304 S C 0.696 175.318 174.600 0.037 0.000 1.336 304 S CA 0.031 58.220 58.200 -0.018 0.000 0.993 304 S CB 1.005 64.187 63.200 -0.031 0.000 0.923 304 S HN 1.092 nan 8.310 nan 0.000 0.567 305 G N -0.262 108.560 108.800 0.037 0.000 2.611 305 G HA2 0.310 4.327 3.960 0.095 0.000 0.273 305 G HA3 0.310 4.327 3.960 0.095 0.000 0.273 305 G C -0.556 174.452 174.900 0.180 0.000 1.305 305 G CA -0.853 44.297 45.100 0.083 0.000 1.010 305 G HN 0.824 nan 8.290 nan 0.000 0.509 306 Q N -0.189 119.711 119.800 0.165 0.000 2.289 306 Q HA 0.351 4.748 4.340 0.095 0.000 0.273 306 Q C -0.856 175.406 176.000 0.436 0.000 1.029 306 Q CA 0.363 56.313 55.803 0.245 0.000 0.896 306 Q CB 0.759 29.572 28.738 0.124 0.000 1.182 306 Q HN 0.585 nan 8.270 nan 0.000 0.385 307 Y N -0.857 119.583 120.300 0.233 0.000 2.715 307 Y HA 0.693 5.297 4.550 0.090 0.000 0.331 307 Y C -1.124 174.713 175.900 -0.105 0.000 1.197 307 Y CA -1.685 56.446 58.100 0.053 0.000 1.079 307 Y CB 1.251 39.653 38.460 -0.096 0.000 1.298 307 Y HN 0.322 nan 8.280 nan 0.000 0.477 308 R N 1.833 122.166 120.500 -0.277 0.000 2.445 308 R HA 0.545 4.942 4.340 0.095 0.000 0.308 308 R C -1.135 175.176 176.300 0.017 0.000 0.961 308 R CA -0.885 54.931 56.100 -0.472 0.000 0.862 308 R CB 1.975 31.652 30.300 -1.038 0.000 1.144 308 R HN 0.888 nan 8.270 nan 0.000 0.447 309 M N 4.316 123.960 119.600 0.074 0.000 2.238 309 M HA 0.346 4.883 4.480 0.095 0.000 0.350 309 M C -1.036 175.454 176.300 0.317 0.000 1.138 309 M CA -0.662 54.819 55.300 0.301 0.000 1.040 309 M CB 0.928 33.715 32.600 0.311 0.000 1.639 309 M HN 0.492 nan 8.290 nan 0.000 0.451 310 L N 4.742 126.187 121.223 0.370 0.000 2.462 310 L HA 0.312 4.709 4.340 0.095 0.000 0.272 310 L C 0.459 177.546 176.870 0.361 0.000 1.166 310 L CA -0.531 54.511 54.840 0.336 0.000 0.880 310 L CB 0.472 42.698 42.059 0.279 0.000 1.142 310 L HN 0.832 nan 8.230 nan 0.000 0.473 311 A N 3.808 126.741 122.820 0.189 0.000 2.286 311 A HA 0.226 4.603 4.320 0.095 0.000 0.286 311 A C 1.153 178.622 177.584 -0.191 0.000 1.097 311 A CA -0.491 51.544 52.037 -0.003 0.000 0.821 311 A CB 0.689 19.662 19.000 -0.044 0.000 1.076 311 A HN 0.900 nan 8.150 nan 0.000 0.490 312 K N -0.231 119.743 120.400 -0.710 0.000 2.063 312 K HA -0.161 4.216 4.320 0.095 0.000 0.208 312 K C 0.605 176.881 176.600 -0.541 0.000 1.048 312 K CA 1.724 57.502 56.287 -0.849 0.000 0.928 312 K CB -0.186 31.545 32.500 -1.280 0.000 0.713 312 K HN 0.843 nan 8.250 nan 0.000 0.442 313 H N -0.501 118.474 119.070 -0.159 0.000 2.519 313 H HA 0.234 4.848 4.556 0.096 0.000 0.289 313 H C 0.506 175.805 175.328 -0.049 0.000 1.040 313 H CA 0.650 56.648 56.048 -0.084 0.000 1.165 313 H CB 0.314 30.023 29.762 -0.089 0.000 1.462 313 H HN 0.451 nan 8.280 nan 0.000 0.555 314 G N -0.496 108.313 108.800 0.016 0.000 2.570 314 G HA2 0.207 4.224 3.960 0.095 0.000 0.686 314 G HA3 0.207 4.224 3.960 0.095 0.000 0.686 314 G C 0.166 175.080 174.900 0.022 0.000 1.257 314 G CA -0.406 44.715 45.100 0.034 0.000 0.846 314 G HN 0.761 nan 8.290 nan 0.000 0.627 315 G N -0.609 108.218 108.800 0.044 0.000 2.645 315 G HA2 0.460 4.477 3.960 0.095 0.000 0.239 315 G HA3 0.460 4.477 3.960 0.095 0.000 0.239 315 G C -0.100 174.844 174.900 0.074 0.000 1.331 315 G CA 1.045 46.137 45.100 -0.014 0.000 0.890 315 G HN 2.757 nan 8.290 nan 0.000 0.572 316 Y N -4.615 115.693 120.300 0.013 0.000 2.689 316 Y HA 0.717 5.323 4.550 0.093 0.000 0.333 316 Y C -0.588 175.277 175.900 -0.059 0.000 1.208 316 Y CA -1.294 56.798 58.100 -0.012 0.000 1.055 316 Y CB 0.987 39.426 38.460 -0.035 0.000 1.304 316 Y HN 0.934 nan 8.280 nan 0.000 0.455 317 V N 1.191 121.209 119.914 0.172 0.000 2.656 317 V HA 0.265 4.442 4.120 0.095 0.000 0.307 317 V C -1.134 175.026 176.094 0.109 0.000 1.051 317 V CA -0.921 61.450 62.300 0.119 0.000 0.893 317 V CB 1.644 33.526 31.823 0.098 0.000 0.999 317 V HN 0.818 nan 8.190 nan 0.000 0.426 318 W N 4.813 126.199 121.300 0.143 0.000 2.216 318 W HA 0.573 5.290 4.660 0.095 0.000 0.326 318 W C -0.068 176.380 176.519 -0.119 0.000 1.319 318 W CA 0.084 57.431 57.345 0.003 0.000 1.213 318 W CB 0.521 29.999 29.460 0.029 0.000 1.171 318 W HN 0.301 nan 8.180 nan 0.000 0.557 319 L N 2.042 123.205 121.223 -0.100 0.000 2.350 319 L HA 0.536 4.933 4.340 0.095 0.000 0.260 319 L C -0.468 176.164 176.870 -0.397 0.000 1.015 319 L CA -1.214 53.428 54.840 -0.331 0.000 0.821 319 L CB 2.461 44.151 42.059 -0.614 0.000 1.370 319 L HN 0.370 nan 8.230 nan 0.000 0.416 320 E N 0.090 120.010 120.200 -0.468 0.000 2.317 320 E HA 0.586 4.993 4.350 0.095 0.000 0.270 320 E C -1.691 174.508 176.600 -0.667 0.000 0.885 320 E CA -0.395 55.743 56.400 -0.436 0.000 0.760 320 E CB 2.604 32.049 29.700 -0.424 0.000 1.227 320 E HN 0.516 nan 8.360 nan 0.000 0.434 321 T N 2.808 117.227 114.554 -0.224 0.000 2.886 321 T HA 0.281 4.688 4.350 0.095 0.000 0.292 321 T C -1.059 173.631 174.700 -0.017 0.000 1.012 321 T CA -0.663 61.356 62.100 -0.135 0.000 0.982 321 T CB 1.543 70.434 68.868 0.038 0.000 1.018 321 T HN 0.387 nan 8.240 nan 0.000 0.451 322 Q N 1.377 121.226 119.800 0.082 0.000 2.340 322 Q HA 0.567 4.964 4.340 0.095 0.000 0.259 322 Q C 0.101 176.132 176.000 0.052 0.000 0.964 322 Q CA -0.727 55.139 55.803 0.105 0.000 0.900 322 Q CB 1.672 30.515 28.738 0.175 0.000 1.228 322 Q HN 0.814 nan 8.270 nan 0.000 0.449 323 G N 1.433 110.245 108.800 0.020 0.000 2.400 323 G HA2 0.569 4.586 3.960 0.095 0.000 0.333 323 G HA3 0.569 4.586 3.960 0.095 0.000 0.333 323 G C -0.727 174.179 174.900 0.009 0.000 1.143 323 G CA -0.225 44.876 45.100 0.002 0.000 0.914 323 G HN 0.407 nan 8.290 nan 0.000 0.480 324 T N 0.993 115.551 114.554 0.006 0.000 2.937 324 T HA 0.358 4.765 4.350 0.095 0.000 0.297 324 T C -0.136 174.543 174.700 -0.036 0.000 0.991 324 T CA -0.317 61.787 62.100 0.006 0.000 0.990 324 T CB 1.692 70.572 68.868 0.021 0.000 0.991 324 T HN 0.365 nan 8.240 nan 0.000 0.440 325 V N 4.802 124.673 119.914 -0.072 0.000 2.530 325 V HA 0.317 4.494 4.120 0.095 0.000 0.282 325 V C 0.117 176.008 176.094 -0.338 0.000 1.048 325 V CA -0.678 61.466 62.300 -0.260 0.000 0.997 325 V CB 0.680 32.249 31.823 -0.423 0.000 0.987 325 V HN 0.681 nan 8.190 nan 0.000 0.477 326 I N 5.496 125.861 120.570 -0.342 0.000 2.321 326 I HA 0.405 4.632 4.170 0.095 0.000 0.291 326 I C -0.289 175.615 176.117 -0.356 0.000 0.998 326 I CA -0.482 60.685 61.300 -0.222 0.000 1.227 326 I CB 0.647 38.587 38.000 -0.100 0.000 1.368 326 I HN 0.512 nan 8.210 nan 0.000 0.466 327 Y N 3.857 124.159 120.300 0.003 0.000 2.457 327 Y HA 0.310 4.921 4.550 0.102 0.000 0.333 327 Y C 0.885 176.786 175.900 0.002 0.000 1.119 327 Y CA -0.771 57.330 58.100 0.002 0.000 1.143 327 Y CB 1.049 39.508 38.460 -0.001 0.000 1.230 327 Y HN 0.466 nan 8.280 nan 0.000 0.469 328 N N 3.141 121.949 118.700 0.180 0.000 2.401 328 N HA 0.179 4.976 4.740 0.095 0.000 0.255 328 N C -2.255 173.318 175.510 0.104 0.000 1.110 328 N CA -2.255 50.860 53.050 0.108 0.000 0.949 328 N CB 1.210 39.742 38.487 0.075 0.000 1.110 328 N HN 0.260 nan 8.380 nan 0.000 0.490 329 P HA -0.002 nan 4.420 nan 0.000 0.223 329 P C 1.068 178.381 177.300 0.022 0.000 1.151 329 P CA 0.719 63.843 63.100 0.040 0.000 0.787 329 P CB 0.431 32.149 31.700 0.030 0.000 0.788 330 R N 0.603 121.119 120.500 0.026 0.000 2.115 330 R HA -0.061 4.336 4.340 0.095 0.000 0.230 330 R C 1.300 177.609 176.300 0.015 0.000 1.111 330 R CA 1.635 57.745 56.100 0.017 0.000 0.976 330 R CB -0.468 29.843 30.300 0.018 0.000 0.870 330 R HN 0.303 nan 8.270 nan 0.000 0.445 331 N N -1.425 117.291 118.700 0.025 0.000 2.118 331 N HA 0.054 4.851 4.740 0.095 0.000 0.226 331 N C -0.034 175.492 175.510 0.027 0.000 1.305 331 N CA 0.033 53.097 53.050 0.023 0.000 0.890 331 N CB 0.216 38.719 38.487 0.028 0.000 1.118 331 N HN 0.121 nan 8.380 nan 0.000 0.511 332 L N -0.831 120.412 121.223 0.034 0.000 4.429 332 L HA -0.273 4.124 4.340 0.095 0.000 0.422 332 L C -0.553 176.402 176.870 0.142 0.000 1.149 332 L CA 0.732 55.582 54.840 0.017 0.000 0.972 332 L CB -1.811 40.201 42.059 -0.079 0.000 2.059 332 L HN 0.394 nan 8.230 nan 0.000 0.870 333 Q N 1.645 121.542 119.800 0.162 0.000 2.288 333 Q HA 0.297 4.694 4.340 0.095 0.000 0.254 333 Q C -1.917 174.214 176.000 0.217 0.000 0.932 333 Q CA -1.706 54.197 55.803 0.167 0.000 0.902 333 Q CB 1.097 29.887 28.738 0.087 0.000 1.203 333 Q HN 0.028 nan 8.270 nan 0.000 0.415 334 P HA 0.001 nan 4.420 nan 0.000 0.276 334 P C -0.485 176.765 177.300 -0.084 0.000 1.230 334 P CA 0.022 63.054 63.100 -0.114 0.000 0.776 334 P CB 1.194 32.820 31.700 -0.123 0.000 0.888 335 Q N 1.417 121.134 119.800 -0.139 0.000 2.387 335 Q HA 0.161 4.558 4.340 0.095 0.000 0.212 335 Q C 0.907 176.870 176.000 -0.062 0.000 0.925 335 Q CA 0.981 56.743 55.803 -0.067 0.000 0.901 335 Q CB -0.013 28.694 28.738 -0.051 0.000 1.020 335 Q HN 0.750 nan 8.270 nan 0.000 0.545 336 C N -1.926 117.315 119.300 -0.098 0.000 3.231 336 C HA 0.658 5.175 4.460 0.095 0.000 0.343 336 C C -1.125 173.822 174.990 -0.072 0.000 1.349 336 C CA -1.362 57.627 59.018 -0.049 0.000 1.209 336 C CB 0.437 28.166 27.740 -0.018 0.000 1.475 336 C HN 0.188 nan 8.230 nan 0.000 0.460 337 I N 1.838 122.406 120.570 -0.003 0.000 2.378 337 I HA 0.561 4.788 4.170 0.095 0.000 0.291 337 I C -0.249 175.907 176.117 0.064 0.000 0.992 337 I CA -0.354 60.949 61.300 0.006 0.000 1.154 337 I CB 1.809 39.823 38.000 0.023 0.000 1.315 337 I HN 0.822 nan 8.210 nan 0.000 0.448 338 M N 7.881 127.504 119.600 0.039 0.000 2.167 338 M HA 0.470 5.007 4.480 0.095 0.000 0.333 338 M C -1.546 174.797 176.300 0.073 0.000 1.030 338 M CA -0.044 55.300 55.300 0.072 0.000 0.963 338 M CB 1.014 33.638 32.600 0.040 0.000 1.589 338 M HN 0.516 nan 8.290 nan 0.000 0.431 339 C N 4.284 123.650 119.300 0.111 0.000 2.351 339 C HA 0.794 5.311 4.460 0.095 0.000 0.326 339 C C -0.438 174.581 174.990 0.048 0.000 1.272 339 C CA -0.887 58.171 59.018 0.066 0.000 1.650 339 C CB 1.236 29.017 27.740 0.067 0.000 2.257 339 C HN 0.705 nan 8.230 nan 0.000 0.505 340 V N 5.498 125.436 119.914 0.039 0.000 2.311 340 V HA 0.342 4.519 4.120 0.095 0.000 0.275 340 V C -0.317 175.788 176.094 0.019 0.000 1.022 340 V CA -0.327 62.002 62.300 0.048 0.000 0.830 340 V CB 0.595 32.485 31.823 0.112 0.000 1.012 340 V HN 0.805 nan 8.190 nan 0.000 0.452 341 N N 4.871 123.430 118.700 -0.235 0.000 2.408 341 N HA 0.539 5.336 4.740 0.095 0.000 0.280 341 N C -1.218 174.128 175.510 -0.275 0.000 1.002 341 N CA -0.321 52.441 53.050 -0.480 0.000 0.907 341 N CB 2.276 40.060 38.487 -1.172 0.000 1.161 341 N HN 0.707 nan 8.380 nan 0.000 0.488 342 Y N -1.486 118.720 120.300 -0.155 0.000 2.406 342 Y HA 0.509 5.114 4.550 0.092 0.000 0.340 342 Y C 0.346 176.251 175.900 0.009 0.000 0.975 342 Y CA -1.557 56.512 58.100 -0.052 0.000 1.056 342 Y CB 0.133 38.576 38.460 -0.028 0.000 1.210 342 Y HN 0.238 nan 8.280 nan 0.000 0.448 343 V N 2.136 122.152 119.914 0.170 0.000 2.924 343 V HA 0.322 4.499 4.120 0.095 0.000 0.305 343 V C -0.050 176.127 176.094 0.137 0.000 1.073 343 V CA -0.340 62.040 62.300 0.134 0.000 1.098 343 V CB 1.208 33.119 31.823 0.148 0.000 1.000 343 V HN 1.040 nan 8.190 nan 0.000 0.484 344 L N 2.442 123.748 121.223 0.137 0.000 3.086 344 L HA 0.375 4.772 4.340 0.095 0.000 0.274 344 L C 0.681 177.634 176.870 0.139 0.000 1.184 344 L CA 0.576 55.495 54.840 0.131 0.000 1.002 344 L CB 0.522 42.650 42.059 0.115 0.000 1.383 344 L HN 1.024 nan 8.230 nan 0.000 0.582 345 S N -2.110 113.699 115.700 0.183 0.000 2.625 345 S HA 0.507 5.034 4.470 0.095 0.000 0.271 345 S C -0.756 173.919 174.600 0.125 0.000 1.161 345 S CA -0.986 57.320 58.200 0.178 0.000 0.820 345 S CB 2.204 65.608 63.200 0.340 0.000 1.137 345 S HN -0.075 nan 8.310 nan 0.000 0.470 346 E N 0.577 120.829 120.200 0.087 0.000 2.421 346 E HA 0.329 4.736 4.350 0.095 0.000 0.253 346 E C 0.057 176.664 176.600 0.011 0.000 1.277 346 E CA -0.389 56.035 56.400 0.041 0.000 0.968 346 E CB 0.334 30.049 29.700 0.025 0.000 1.040 346 E HN 0.651 nan 8.360 nan 0.000 0.512 347 I N 1.498 122.046 120.570 -0.035 0.000 2.618 347 I HA -0.064 4.163 4.170 0.095 0.000 0.284 347 I C 0.842 176.852 176.117 -0.178 0.000 1.146 347 I CA 0.886 62.120 61.300 -0.110 0.000 1.425 347 I CB 0.146 38.094 38.000 -0.087 0.000 1.383 347 I HN 0.179 nan 8.210 nan 0.000 0.562 348 E N 6.014 125.971 120.200 -0.405 0.000 2.299 348 E HA 0.489 4.896 4.350 0.095 0.000 0.265 348 E C -0.878 175.366 176.600 -0.593 0.000 0.911 348 E CA -1.109 55.021 56.400 -0.451 0.000 0.789 348 E CB 1.928 31.351 29.700 -0.462 0.000 1.246 348 E HN 0.323 nan 8.360 nan 0.000 0.427 349 K N 0.000 120.241 120.400 -0.266 0.000 2.780 349 K HA 0.000 4.377 4.320 0.095 0.000 0.191 349 K CA 0.000 56.230 56.287 -0.096 0.000 0.838 349 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543