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 3kin_1_B DATA FIRST_RESID 256 DATA SEQUENCE NKSLSALGNV ISALAEGTKT HVPYRDSKMT RILQDSLGGN CRTTIVICCS DATA SEQUENCE PSVFNEAETK STLMFGQRAK TIKNTVSVNL ELTAEEWKKK YEKEKEKNKA DATA SEQUENCE LKSVIQHLEV ELNRWRN 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 256 N HA 0.000 nan 4.740 nan 0.000 0.220 256 N C 0.000 175.504 175.510 -0.010 0.000 1.280 256 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 256 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 257 K N -1.574 118.822 120.400 -0.006 0.000 2.450 257 K HA 0.233 4.553 4.320 0.000 0.000 0.206 257 K C 1.145 177.747 176.600 0.003 0.000 1.148 257 K CA 0.393 56.680 56.287 -0.000 0.000 1.014 257 K CB 0.329 32.830 32.500 0.003 0.000 0.966 257 K HN 0.205 nan 8.250 nan 0.000 0.566 258 S N 1.065 116.765 115.700 -0.000 0.000 2.356 258 S HA -0.007 4.463 4.470 0.000 0.000 0.219 258 S C 1.806 176.405 174.600 -0.001 0.000 1.036 258 S CA 0.396 58.599 58.200 0.005 0.000 0.965 258 S CB -0.415 62.787 63.200 0.003 0.000 0.864 258 S HN 0.065 nan 8.310 nan 0.000 0.471 259 L N 2.475 123.683 121.223 -0.024 0.000 2.012 259 L HA -0.019 4.321 4.340 0.000 0.000 0.210 259 L C 2.891 179.748 176.870 -0.023 0.000 1.073 259 L CA 1.405 56.213 54.840 -0.053 0.000 0.748 259 L CB -1.863 40.145 42.059 -0.086 0.000 0.891 259 L HN 0.336 nan 8.230 nan 0.000 0.431 260 S N -0.556 115.137 115.700 -0.011 0.000 2.368 260 S HA -0.304 4.166 4.470 0.000 0.000 0.226 260 S C 2.112 176.724 174.600 0.019 0.000 1.044 260 S CA 1.550 59.752 58.200 0.005 0.000 1.062 260 S CB -0.468 62.734 63.200 0.004 0.000 0.931 260 S HN 0.558 nan 8.310 nan 0.000 0.440 261 A N 1.321 124.153 122.820 0.020 0.000 1.859 261 A HA -0.142 4.178 4.320 0.000 0.000 0.217 261 A C 2.125 179.739 177.584 0.051 0.000 1.198 261 A CA 1.906 53.962 52.037 0.032 0.000 0.629 261 A CB -1.062 17.959 19.000 0.036 0.000 0.830 261 A HN 0.432 nan 8.150 nan 0.000 0.446 262 L N 0.082 121.340 121.223 0.058 0.000 1.963 262 L HA -0.154 4.186 4.340 0.000 0.000 0.220 262 L C 2.510 179.479 176.870 0.166 0.000 1.076 262 L CA 2.848 57.750 54.840 0.104 0.000 0.772 262 L CB -1.333 40.759 42.059 0.055 0.000 0.892 262 L HN 0.353 nan 8.230 nan 0.000 0.435 263 G N -1.242 107.650 108.800 0.155 0.000 2.469 263 G HA2 -0.373 3.587 3.960 0.000 0.000 0.219 263 G HA3 -0.373 3.587 3.960 0.000 0.000 0.219 263 G C 1.416 176.392 174.900 0.126 0.000 1.150 263 G CA 1.151 46.382 45.100 0.218 0.000 0.763 263 G HN 0.522 nan 8.290 nan 0.000 0.561 264 N N 0.031 118.771 118.700 0.065 0.000 2.188 264 N HA -0.060 4.680 4.740 0.000 0.000 0.184 264 N C 2.291 177.796 175.510 -0.009 0.000 1.018 264 N CA 0.929 53.993 53.050 0.022 0.000 0.858 264 N CB -0.379 38.112 38.487 0.008 0.000 0.989 264 N HN 0.227 nan 8.380 nan 0.000 0.426 265 V N 1.618 121.529 119.914 -0.004 0.000 2.237 265 V HA -0.201 3.919 4.120 0.000 0.000 0.245 265 V C 2.195 178.259 176.094 -0.049 0.000 1.046 265 V CA 1.169 63.425 62.300 -0.074 0.000 1.007 265 V CB -0.438 31.375 31.823 -0.017 0.000 0.638 265 V HN 0.199 nan 8.190 nan 0.000 0.445 266 I N 0.151 120.737 120.570 0.027 0.000 2.052 266 I HA -0.253 3.917 4.170 0.000 0.000 0.235 266 I C 2.682 178.762 176.117 -0.061 0.000 1.046 266 I CA 1.994 63.275 61.300 -0.033 0.000 1.308 266 I CB -1.643 36.298 38.000 -0.099 0.000 1.031 266 I HN 0.287 nan 8.210 nan 0.000 0.395 267 S N 0.752 116.433 115.700 -0.032 0.000 2.380 267 S HA -0.263 4.207 4.470 0.000 0.000 0.229 267 S C 2.087 176.660 174.600 -0.045 0.000 1.050 267 S CA 2.000 60.179 58.200 -0.035 0.000 1.100 267 S CB -0.521 62.676 63.200 -0.005 0.000 0.984 267 S HN 0.607 nan 8.310 nan 0.000 0.434 268 A N 0.108 122.899 122.820 -0.050 0.000 2.125 268 A HA 0.038 4.358 4.320 0.000 0.000 0.219 268 A C 2.023 179.562 177.584 -0.075 0.000 1.156 268 A CA 0.967 52.965 52.037 -0.065 0.000 0.671 268 A CB -0.397 18.554 19.000 -0.081 0.000 0.794 268 A HN 0.499 nan 8.150 nan 0.000 0.459 269 L N -1.678 119.500 121.223 -0.075 0.000 2.200 269 L HA 0.033 4.373 4.340 0.000 0.000 0.200 269 L C 2.974 179.815 176.870 -0.048 0.000 1.072 269 L CA 0.800 55.605 54.840 -0.058 0.000 0.787 269 L CB -0.463 41.571 42.059 -0.043 0.000 0.957 269 L HN 0.377 nan 8.230 nan 0.000 0.459 270 A N -0.137 122.647 122.820 -0.060 0.000 2.054 270 A HA -0.293 4.027 4.320 0.000 0.000 0.223 270 A C 2.034 179.591 177.584 -0.045 0.000 1.169 270 A CA 1.953 53.954 52.037 -0.061 0.000 0.655 270 A CB -0.500 18.453 19.000 -0.078 0.000 0.812 270 A HN 0.492 nan 8.150 nan 0.000 0.462 271 E N -2.172 118.003 120.200 -0.042 0.000 2.001 271 E HA 0.079 4.429 4.350 0.000 0.000 0.195 271 E C 1.516 178.098 176.600 -0.030 0.000 1.002 271 E CA 1.157 57.536 56.400 -0.035 0.000 0.819 271 E CB -0.192 29.486 29.700 -0.037 0.000 0.769 271 E HN 0.782 nan 8.360 nan 0.000 0.454 272 G N -0.263 108.520 108.800 -0.029 0.000 2.273 272 G HA2 -0.231 3.729 3.960 0.000 0.000 0.162 272 G HA3 -0.231 3.729 3.960 0.000 0.000 0.162 272 G C 0.951 175.837 174.900 -0.024 0.000 1.006 272 G CA 0.803 45.890 45.100 -0.021 0.000 0.704 272 G HN 0.381 nan 8.290 nan 0.000 0.487 273 T N 0.909 115.443 114.554 -0.034 0.000 2.759 273 T HA -0.072 4.278 4.350 0.000 0.000 0.269 273 T C 1.584 176.261 174.700 -0.037 0.000 1.042 273 T CA 1.950 64.023 62.100 -0.045 0.000 1.140 273 T CB -0.615 68.219 68.868 -0.057 0.000 0.864 273 T HN 0.702 nan 8.240 nan 0.000 0.455 274 K N 1.916 122.301 120.400 -0.026 0.000 3.657 274 K HA -0.140 4.180 4.320 0.000 0.000 0.269 274 K C -0.522 176.095 176.600 0.027 0.000 0.797 274 K CA 0.614 56.900 56.287 -0.001 0.000 0.585 274 K CB -2.127 30.386 32.500 0.022 0.000 1.714 274 K HN 0.421 nan 8.250 nan 0.000 0.448 275 T N 0.758 115.321 114.554 0.015 0.000 3.186 275 T HA 0.224 4.574 4.350 0.000 0.000 0.320 275 T C -0.854 173.923 174.700 0.128 0.000 0.955 275 T CA -0.768 61.374 62.100 0.071 0.000 1.030 275 T CB 0.654 69.458 68.868 -0.107 0.000 1.013 275 T HN 0.461 nan 8.240 nan 0.000 0.454 276 H N -0.821 118.235 119.070 -0.023 0.000 2.903 276 H HA -0.121 4.436 4.556 0.000 0.000 0.285 276 H C 0.194 175.472 175.328 -0.083 0.000 1.231 276 H CA 0.043 56.072 56.048 -0.032 0.000 1.135 276 H CB -2.809 26.940 29.762 -0.020 0.000 1.328 276 H HN 0.427 nan 8.280 nan 0.000 0.388 277 V N 1.975 121.868 119.914 -0.034 0.000 2.458 277 V HA 0.044 4.164 4.120 0.000 0.000 0.287 277 V C -1.063 174.855 176.094 -0.294 0.000 1.009 277 V CA -0.630 61.532 62.300 -0.229 0.000 1.091 277 V CB 0.499 32.037 31.823 -0.475 0.000 0.960 277 V HN 0.184 nan 8.190 nan 0.000 0.476 278 P HA -0.008 nan 4.420 nan 0.000 0.238 278 P C 0.157 177.416 177.300 -0.069 0.000 1.679 278 P CA 0.243 63.289 63.100 -0.090 0.000 1.080 278 P CB -0.084 31.591 31.700 -0.042 0.000 1.961 279 Y N 1.322 121.635 120.300 0.022 0.000 2.163 279 Y HA -0.063 4.487 4.550 0.000 0.000 0.288 279 Y C 2.371 178.278 175.900 0.011 0.000 1.136 279 Y CA 1.220 59.331 58.100 0.017 0.000 1.147 279 Y CB -0.550 37.917 38.460 0.012 0.000 0.987 279 Y HN 0.115 nan 8.280 nan 0.000 0.509 280 R N 0.459 121.056 120.500 0.163 0.000 2.343 280 R HA -0.081 4.259 4.340 0.000 0.000 0.202 280 R C 0.672 177.007 176.300 0.058 0.000 1.023 280 R CA 0.407 56.560 56.100 0.088 0.000 1.084 280 R CB -0.210 30.124 30.300 0.057 0.000 0.956 280 R HN 0.278 nan 8.270 nan 0.000 0.478 281 D N -0.046 120.389 120.400 0.058 0.000 2.348 281 D HA -0.045 4.596 4.640 0.000 0.000 0.216 281 D C 0.432 176.754 176.300 0.036 0.000 0.970 281 D CA 0.795 54.817 54.000 0.037 0.000 0.889 281 D CB 0.317 41.133 40.800 0.028 0.000 0.912 281 D HN 0.185 nan 8.370 nan 0.000 0.524 282 S N -1.829 113.899 115.700 0.047 0.000 2.588 282 S HA 0.252 4.722 4.470 0.000 0.000 0.269 282 S C 0.519 175.142 174.600 0.038 0.000 1.157 282 S CA -0.866 57.356 58.200 0.037 0.000 0.824 282 S CB 1.546 64.766 63.200 0.034 0.000 1.126 282 S HN -0.248 nan 8.310 nan 0.000 0.464 283 K N 0.691 121.107 120.400 0.026 0.000 2.097 283 K HA -0.061 4.259 4.320 0.000 0.000 0.206 283 K C 1.790 178.404 176.600 0.024 0.000 1.049 283 K CA 1.488 57.787 56.287 0.021 0.000 0.933 283 K CB -0.425 32.083 32.500 0.012 0.000 0.717 283 K HN 0.698 nan 8.250 nan 0.000 0.442 284 M N 1.046 120.663 119.600 0.030 0.000 2.193 284 M HA -0.138 4.342 4.480 0.000 0.000 0.265 284 M C 2.213 178.547 176.300 0.056 0.000 1.071 284 M CA 1.703 57.023 55.300 0.034 0.000 1.140 284 M CB -0.241 32.377 32.600 0.030 0.000 1.369 284 M HN 0.241 nan 8.290 nan 0.000 0.423 285 T N -1.086 113.519 114.554 0.084 0.000 2.869 285 T HA -0.188 4.162 4.350 0.000 0.000 0.270 285 T C 1.594 176.387 174.700 0.155 0.000 1.082 285 T CA 1.379 63.570 62.100 0.152 0.000 1.123 285 T CB -0.519 68.454 68.868 0.175 0.000 0.856 285 T HN 0.502 nan 8.240 nan 0.000 0.499 286 R N 0.144 120.689 120.500 0.075 0.000 2.112 286 R HA 0.352 4.692 4.340 0.000 0.000 0.216 286 R C 2.565 178.840 176.300 -0.042 0.000 1.080 286 R CA 0.909 57.011 56.100 0.003 0.000 0.996 286 R CB -0.346 29.961 30.300 0.011 0.000 0.902 286 R HN 0.384 nan 8.270 nan 0.000 0.449 287 I N 1.322 121.886 120.570 -0.010 0.000 2.179 287 I HA -0.252 3.918 4.170 0.000 0.000 0.242 287 I C 1.812 177.913 176.117 -0.026 0.000 1.088 287 I CA 1.401 62.691 61.300 -0.018 0.000 1.357 287 I CB -0.097 37.902 38.000 -0.002 0.000 1.051 287 I HN 0.105 nan 8.210 nan 0.000 0.409 288 L N 0.628 121.850 121.223 -0.002 0.000 2.627 288 L HA -0.056 4.284 4.340 0.000 0.000 0.233 288 L C 2.289 179.143 176.870 -0.028 0.000 1.144 288 L CA 0.153 54.998 54.840 0.009 0.000 0.892 288 L CB -0.538 41.556 42.059 0.057 0.000 1.039 288 L HN 0.387 nan 8.230 nan 0.000 0.442 289 Q N 0.837 120.551 119.800 -0.144 0.000 2.077 289 Q HA -0.294 4.046 4.340 0.000 0.000 0.206 289 Q C 1.637 177.444 176.000 -0.321 0.000 0.989 289 Q CA 2.328 57.848 55.803 -0.473 0.000 0.853 289 Q CB 0.093 28.395 28.738 -0.725 0.000 0.907 289 Q HN 0.409 nan 8.270 nan 0.000 0.418 290 D N -0.465 119.823 120.400 -0.187 0.000 2.087 290 D HA -0.125 4.515 4.640 0.000 0.000 0.192 290 D C 2.036 178.311 176.300 -0.042 0.000 0.993 290 D CA 1.656 55.593 54.000 -0.105 0.000 0.828 290 D CB -0.322 40.436 40.800 -0.069 0.000 0.968 290 D HN 0.193 nan 8.370 nan 0.000 0.448 291 S N -0.234 115.456 115.700 -0.018 0.000 2.359 291 S HA -0.150 4.320 4.470 0.000 0.000 0.223 291 S C 1.875 176.504 174.600 0.048 0.000 1.039 291 S CA 0.595 58.806 58.200 0.019 0.000 1.042 291 S CB -0.288 62.929 63.200 0.029 0.000 0.915 291 S HN 0.261 nan 8.310 nan 0.000 0.439 292 L N 0.031 121.304 121.223 0.083 0.000 2.056 292 L HA -0.001 4.339 4.340 0.000 0.000 0.207 292 L C 1.923 178.883 176.870 0.151 0.000 1.078 292 L CA 1.933 56.860 54.840 0.145 0.000 0.749 292 L CB -1.285 40.923 42.059 0.249 0.000 0.901 292 L HN 0.499 nan 8.230 nan 0.000 0.433 293 G N -1.903 107.002 108.800 0.175 0.000 4.424 293 G HA2 0.449 4.409 3.960 0.000 0.000 0.287 293 G HA3 0.449 4.409 3.960 0.000 0.000 0.287 293 G C 0.297 175.249 174.900 0.086 0.000 1.023 293 G CA 0.459 45.650 45.100 0.151 0.000 0.790 293 G HN 0.487 nan 8.290 nan 0.000 0.468 294 G N -0.109 108.713 108.800 0.036 0.000 3.195 294 G HA2 0.296 4.256 3.960 0.000 0.000 0.217 294 G HA3 0.296 4.256 3.960 0.000 0.000 0.217 294 G C -0.625 174.278 174.900 0.004 0.000 1.166 294 G CA -0.769 44.337 45.100 0.009 0.000 0.812 294 G HN 0.187 nan 8.290 nan 0.000 0.617 295 N N -0.262 118.434 118.700 -0.007 0.000 2.410 295 N HA 0.280 5.020 4.740 0.000 0.000 0.281 295 N C -0.839 174.672 175.510 0.000 0.000 1.241 295 N CA 0.084 53.134 53.050 -0.001 0.000 0.998 295 N CB -0.266 38.219 38.487 -0.004 0.000 1.376 295 N HN 0.593 nan 8.380 nan 0.000 0.490 296 C N 2.994 122.298 119.300 0.007 0.000 2.998 296 C HA 0.207 4.667 4.460 0.000 0.000 0.351 296 C C -1.462 173.535 174.990 0.013 0.000 1.169 296 C CA -0.963 58.060 59.018 0.009 0.000 1.116 296 C CB 1.008 28.751 27.740 0.005 0.000 1.392 296 C HN 0.674 nan 8.230 nan 0.000 0.511 297 R N 3.454 123.962 120.500 0.014 0.000 2.230 297 R HA 0.431 4.771 4.340 0.000 0.000 0.337 297 R C -0.373 175.938 176.300 0.018 0.000 1.063 297 R CA -0.107 56.002 56.100 0.015 0.000 0.935 297 R CB 1.198 31.507 30.300 0.014 0.000 1.121 297 R HN 0.802 nan 8.270 nan 0.000 0.486 298 T N 1.715 116.281 114.554 0.020 0.000 2.799 298 T HA 0.264 4.614 4.350 0.000 0.000 0.286 298 T C 0.321 175.036 174.700 0.025 0.000 0.973 298 T CA -0.260 61.856 62.100 0.026 0.000 1.035 298 T CB 1.723 70.611 68.868 0.033 0.000 0.932 298 T HN 0.260 nan 8.240 nan 0.000 0.469 299 T N 3.240 117.812 114.554 0.030 0.000 2.855 299 T HA 0.596 4.946 4.350 0.000 0.000 0.281 299 T C -0.631 174.096 174.700 0.045 0.000 1.007 299 T CA -0.549 61.570 62.100 0.031 0.000 1.009 299 T CB 0.753 69.637 68.868 0.026 0.000 0.983 299 T HN 0.275 nan 8.240 nan 0.000 0.455 300 I N 3.208 123.810 120.570 0.053 0.000 2.448 300 I HA 0.277 4.447 4.170 0.000 0.000 0.281 300 I C -0.253 175.909 176.117 0.074 0.000 1.027 300 I CA -0.886 60.464 61.300 0.083 0.000 1.111 300 I CB 1.609 39.683 38.000 0.124 0.000 1.236 300 I HN 0.349 nan 8.210 nan 0.000 0.452 301 V N 7.438 127.390 119.914 0.063 0.000 2.313 301 V HA 0.235 4.355 4.120 0.000 0.000 0.252 301 V C 0.544 176.673 176.094 0.058 0.000 1.112 301 V CA -0.607 61.723 62.300 0.051 0.000 0.984 301 V CB -0.538 31.306 31.823 0.035 0.000 1.157 301 V HN 0.573 nan 8.190 nan 0.000 0.493 302 I N 1.572 122.187 120.570 0.074 0.000 2.517 302 I HA 0.384 4.554 4.170 0.000 0.000 0.285 302 I C 0.081 176.226 176.117 0.046 0.000 1.106 302 I CA 0.249 61.595 61.300 0.076 0.000 1.402 302 I CB 0.190 38.258 38.000 0.114 0.000 1.399 302 I HN 0.346 nan 8.210 nan 0.000 0.535 303 C N 5.474 124.792 119.300 0.030 0.000 2.358 303 C HA 0.751 5.211 4.460 0.000 0.000 0.342 303 C C 0.229 175.231 174.990 0.019 0.000 1.234 303 C CA -0.235 58.795 59.018 0.021 0.000 1.969 303 C CB 0.505 28.253 27.740 0.013 0.000 2.346 303 C HN 0.979 nan 8.230 nan 0.000 0.525 304 C N 1.212 120.524 119.300 0.020 0.000 3.173 304 C HA 0.759 5.219 4.460 0.000 0.000 0.310 304 C C 0.009 175.012 174.990 0.022 0.000 1.306 304 C CA -0.537 58.494 59.018 0.022 0.000 1.426 304 C CB 1.798 29.553 27.740 0.026 0.000 1.800 304 C HN 0.920 nan 8.230 nan 0.000 0.470 305 S N 1.605 117.320 115.700 0.025 0.000 2.475 305 S HA 0.584 5.054 4.470 0.000 0.000 0.298 305 S C -1.540 173.080 174.600 0.034 0.000 1.119 305 S CA -0.874 57.344 58.200 0.031 0.000 1.085 305 S CB 1.337 64.559 63.200 0.037 0.000 1.028 305 S HN 0.698 nan 8.310 nan 0.000 0.489 306 P HA 0.091 nan 4.420 nan 0.000 0.245 306 P C 0.401 177.726 177.300 0.041 0.000 1.206 306 P CA 0.061 63.181 63.100 0.032 0.000 0.781 306 P CB -0.012 31.705 31.700 0.029 0.000 0.994 307 S N 0.524 116.263 115.700 0.065 0.000 2.580 307 S HA 0.154 4.624 4.470 0.000 0.000 0.274 307 S C 1.510 176.152 174.600 0.069 0.000 1.329 307 S CA -0.433 57.828 58.200 0.101 0.000 1.036 307 S CB 0.961 64.272 63.200 0.185 0.000 0.919 307 S HN -0.051 nan 8.310 nan 0.000 0.515 308 V N 2.529 122.445 119.914 0.002 0.000 2.515 308 V HA -0.019 4.101 4.120 0.000 0.000 0.250 308 V C 1.770 177.779 176.094 -0.141 0.000 1.058 308 V CA 1.483 63.710 62.300 -0.121 0.000 1.064 308 V CB -1.585 30.078 31.823 -0.266 0.000 0.675 308 V HN 0.839 nan 8.190 nan 0.000 0.461 309 F N 2.106 122.057 119.950 0.002 0.000 2.269 309 F HA -0.004 4.523 4.527 0.000 0.000 0.301 309 F C 2.044 177.845 175.800 0.001 0.000 1.082 309 F CA 1.989 59.990 58.000 0.001 0.000 1.360 309 F CB -0.814 38.186 39.000 0.000 0.000 1.041 309 F HN 0.283 nan 8.300 nan 0.000 0.512 310 N N -0.607 118.191 118.700 0.164 0.000 2.280 310 N HA -0.036 4.704 4.740 0.000 0.000 0.192 310 N C 1.524 177.065 175.510 0.051 0.000 1.109 310 N CA -0.063 53.043 53.050 0.094 0.000 0.855 310 N CB -0.050 38.485 38.487 0.080 0.000 0.974 310 N HN 0.260 nan 8.380 nan 0.000 0.482 311 E N 1.693 121.911 120.200 0.030 0.000 2.086 311 E HA -0.313 4.037 4.350 0.000 0.000 0.200 311 E C 1.904 178.511 176.600 0.011 0.000 1.012 311 E CA 1.531 57.935 56.400 0.008 0.000 0.812 311 E CB -0.029 29.658 29.700 -0.022 0.000 0.743 311 E HN 0.461 nan 8.360 nan 0.000 0.453 312 A N 1.173 124.001 122.820 0.013 0.000 1.883 312 A HA -0.221 4.100 4.320 0.000 0.000 0.217 312 A C 2.058 179.653 177.584 0.018 0.000 1.186 312 A CA 1.712 53.757 52.037 0.014 0.000 0.624 312 A CB -0.508 18.501 19.000 0.015 0.000 0.822 312 A HN 0.251 nan 8.150 nan 0.000 0.444 313 E N -0.493 119.721 120.200 0.022 0.000 2.072 313 E HA -0.107 4.243 4.350 0.000 0.000 0.191 313 E C 2.229 178.842 176.600 0.022 0.000 0.985 313 E CA 1.575 57.986 56.400 0.019 0.000 0.801 313 E CB -0.907 28.803 29.700 0.018 0.000 0.750 313 E HN 0.600 nan 8.360 nan 0.000 0.452 314 T N 1.529 116.097 114.554 0.024 0.000 2.624 314 T HA -0.215 4.135 4.350 0.000 0.000 0.268 314 T C 1.905 176.622 174.700 0.028 0.000 1.041 314 T CA 2.049 64.165 62.100 0.025 0.000 1.159 314 T CB -0.180 68.702 68.868 0.024 0.000 0.863 314 T HN -0.005 nan 8.240 nan 0.000 0.434 315 K N 0.997 121.411 120.400 0.023 0.000 2.015 315 K HA -0.100 4.220 4.320 0.000 0.000 0.216 315 K C 2.715 179.337 176.600 0.035 0.000 1.052 315 K CA 1.644 57.946 56.287 0.024 0.000 0.937 315 K CB -0.921 31.590 32.500 0.017 0.000 0.719 315 K HN 0.146 nan 8.250 nan 0.000 0.446 316 S N -0.575 115.146 115.700 0.035 0.000 2.359 316 S HA -0.180 4.290 4.470 0.000 0.000 0.223 316 S C 1.823 176.466 174.600 0.073 0.000 1.039 316 S CA 2.027 60.255 58.200 0.047 0.000 1.042 316 S CB -0.599 62.620 63.200 0.032 0.000 0.915 316 S HN 0.529 nan 8.310 nan 0.000 0.439 317 T N 3.131 117.719 114.554 0.057 0.000 2.635 317 T HA -0.129 4.221 4.350 0.000 0.000 0.267 317 T C 1.789 176.562 174.700 0.123 0.000 1.040 317 T CA 1.616 63.762 62.100 0.077 0.000 1.156 317 T CB -0.746 68.148 68.868 0.043 0.000 0.863 317 T HN 0.284 nan 8.240 nan 0.000 0.430 318 L N 0.264 121.536 121.223 0.082 0.000 2.021 318 L HA -0.178 4.163 4.340 0.000 0.000 0.215 318 L C 2.854 179.770 176.870 0.076 0.000 1.074 318 L CA 1.362 56.245 54.840 0.070 0.000 0.760 318 L CB -0.645 41.440 42.059 0.043 0.000 0.889 318 L HN 0.288 nan 8.230 nan 0.000 0.433 319 M N -1.538 118.109 119.600 0.079 0.000 2.374 319 M HA -0.193 4.287 4.480 0.000 0.000 0.264 319 M C 2.305 178.660 176.300 0.092 0.000 1.067 319 M CA 1.540 56.879 55.300 0.065 0.000 1.103 319 M CB -0.714 31.920 32.600 0.057 0.000 1.402 319 M HN 0.243 nan 8.290 nan 0.000 0.444 320 F N 0.879 120.832 119.950 0.004 0.000 2.163 320 F HA 0.007 4.534 4.527 0.000 0.000 0.297 320 F C 2.163 177.967 175.800 0.006 0.000 1.094 320 F CA 1.638 59.642 58.000 0.005 0.000 1.290 320 F CB -0.641 38.363 39.000 0.007 0.000 1.017 320 F HN 0.112 nan 8.300 nan 0.000 0.483 321 G N 0.137 109.005 108.800 0.113 0.000 2.480 321 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 321 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 321 G C 1.492 176.347 174.900 -0.076 0.000 1.200 321 G CA 0.791 45.898 45.100 0.010 0.000 0.782 321 G HN 0.312 nan 8.290 nan 0.000 0.554 322 Q N 0.139 119.919 119.800 -0.034 0.000 2.028 322 Q HA -0.174 4.167 4.340 0.000 0.000 0.213 322 Q C 2.762 178.712 176.000 -0.084 0.000 1.017 322 Q CA 1.507 57.285 55.803 -0.042 0.000 0.875 322 Q CB -0.429 28.299 28.738 -0.018 0.000 0.962 322 Q HN 0.351 nan 8.270 nan 0.000 0.413 323 R N -0.322 120.107 120.500 -0.118 0.000 2.115 323 R HA -0.018 4.322 4.340 0.000 0.000 0.230 323 R C 2.116 178.291 176.300 -0.208 0.000 1.111 323 R CA 1.022 57.036 56.100 -0.145 0.000 0.976 323 R CB -0.549 29.666 30.300 -0.141 0.000 0.870 323 R HN 0.294 nan 8.270 nan 0.000 0.445 324 A N 1.330 123.954 122.820 -0.326 0.000 1.902 324 A HA -0.152 4.168 4.320 0.000 0.000 0.217 324 A C 2.037 179.523 177.584 -0.165 0.000 1.181 324 A CA 1.226 53.060 52.037 -0.338 0.000 0.623 324 A CB -0.336 18.377 19.000 -0.478 0.000 0.818 324 A HN 0.181 nan 8.150 nan 0.000 0.443 325 K N -0.549 119.780 120.400 -0.119 0.000 2.362 325 K HA -0.126 4.194 4.320 0.000 0.000 0.202 325 K C 1.471 178.038 176.600 -0.054 0.000 1.045 325 K CA 1.544 57.791 56.287 -0.066 0.000 0.936 325 K CB -0.224 32.248 32.500 -0.047 0.000 0.747 325 K HN 0.699 nan 8.250 nan 0.000 0.467 326 T N -1.738 112.776 114.554 -0.066 0.000 3.186 326 T HA 0.248 4.598 4.350 0.000 0.000 0.257 326 T C 0.357 175.030 174.700 -0.045 0.000 1.029 326 T CA -0.444 61.627 62.100 -0.048 0.000 0.916 326 T CB -0.176 68.664 68.868 -0.046 0.000 1.041 326 T HN -0.120 nan 8.240 nan 0.000 0.562 327 I N 1.423 121.963 120.570 -0.050 0.000 2.440 327 I HA 0.533 4.704 4.170 0.000 0.000 0.294 327 I C -0.023 176.085 176.117 -0.015 0.000 0.995 327 I CA -0.765 60.515 61.300 -0.033 0.000 1.306 327 I CB 1.410 39.389 38.000 -0.035 0.000 1.407 327 I HN -0.116 nan 8.210 nan 0.000 0.501 328 K N 4.410 124.808 120.400 -0.003 0.000 2.502 328 K HA 0.431 4.751 4.320 0.000 0.000 0.254 328 K C -1.149 175.460 176.600 0.014 0.000 0.947 328 K CA -0.605 55.684 56.287 0.004 0.000 0.834 328 K CB 0.832 33.333 32.500 0.002 0.000 1.112 328 K HN 0.345 nan 8.250 nan 0.000 0.427 329 N N 0.893 119.602 118.700 0.015 0.000 2.473 329 N HA 0.298 5.038 4.740 0.000 0.000 0.291 329 N C -0.926 174.594 175.510 0.016 0.000 1.083 329 N CA -0.308 52.754 53.050 0.019 0.000 0.951 329 N CB 1.581 40.080 38.487 0.019 0.000 1.164 329 N HN 0.372 nan 8.380 nan 0.000 0.480 330 T N 0.361 114.925 114.554 0.017 0.000 3.151 330 T HA 0.225 4.575 4.350 0.000 0.000 0.332 330 T C 0.707 175.416 174.700 0.014 0.000 1.245 330 T CA -0.731 61.379 62.100 0.015 0.000 1.019 330 T CB -0.525 68.352 68.868 0.015 0.000 1.109 330 T HN 0.304 nan 8.240 nan 0.000 0.621 331 V N 0.528 120.451 119.914 0.015 0.000 2.686 331 V HA 0.787 4.907 4.120 0.000 0.000 0.295 331 V C 0.194 176.300 176.094 0.019 0.000 1.055 331 V CA -0.419 61.891 62.300 0.016 0.000 1.050 331 V CB 1.492 33.324 31.823 0.015 0.000 0.984 331 V HN 0.625 nan 8.190 nan 0.000 0.482 332 S N 3.355 119.068 115.700 0.022 0.000 2.652 332 S HA 0.415 4.885 4.470 0.000 0.000 0.273 332 S C -0.646 173.976 174.600 0.036 0.000 1.172 332 S CA -0.123 58.095 58.200 0.031 0.000 1.009 332 S CB 1.245 64.465 63.200 0.033 0.000 1.094 332 S HN 2.299 nan 8.310 nan 0.000 0.471 333 V N 4.178 124.114 119.914 0.038 0.000 2.975 333 V HA 0.199 4.319 4.120 0.000 0.000 0.300 333 V C -0.070 176.057 176.094 0.055 0.000 1.186 333 V CA 0.304 62.628 62.300 0.040 0.000 1.311 333 V CB 0.225 32.070 31.823 0.036 0.000 0.917 333 V HN 0.854 nan 8.190 nan 0.000 0.512 334 N N 5.079 123.811 118.700 0.053 0.000 2.414 334 N HA 0.424 5.164 4.740 0.000 0.000 0.256 334 N C -0.715 174.847 175.510 0.087 0.000 1.029 334 N CA -0.293 52.798 53.050 0.069 0.000 0.948 334 N CB 1.671 40.188 38.487 0.049 0.000 1.102 334 N HN 0.686 nan 8.380 nan 0.000 0.496 335 L N 1.796 123.104 121.223 0.142 0.000 2.289 335 L HA 0.272 4.612 4.340 0.000 0.000 0.285 335 L C 0.337 177.319 176.870 0.186 0.000 1.049 335 L CA -0.542 54.385 54.840 0.146 0.000 0.804 335 L CB 1.250 43.421 42.059 0.186 0.000 1.195 335 L HN 0.337 nan 8.230 nan 0.000 0.428 336 E N 3.833 124.092 120.200 0.098 0.000 2.081 336 E HA 0.613 4.964 4.350 0.000 0.000 0.276 336 E C -1.407 175.221 176.600 0.046 0.000 0.950 336 E CA -0.109 56.354 56.400 0.106 0.000 0.776 336 E CB 0.869 30.605 29.700 0.059 0.000 1.094 336 E HN 0.315 nan 8.360 nan 0.000 0.402 337 L N 2.102 123.401 121.223 0.126 0.000 2.424 337 L HA 0.500 4.840 4.340 0.000 0.000 0.258 337 L C 0.461 177.408 176.870 0.129 0.000 0.995 337 L CA -1.150 53.651 54.840 -0.066 0.000 0.821 337 L CB 2.079 43.735 42.059 -0.671 0.000 1.383 337 L HN 0.501 nan 8.230 nan 0.000 0.410 338 T N -1.278 113.302 114.554 0.043 0.000 2.667 338 T HA 0.299 4.650 4.350 0.000 0.000 0.305 338 T C 1.144 175.962 174.700 0.197 0.000 1.022 338 T CA 0.282 62.440 62.100 0.097 0.000 0.995 338 T CB 0.965 69.854 68.868 0.036 0.000 1.026 338 T HN 0.685 nan 8.240 nan 0.000 0.527 339 A N -0.204 122.713 122.820 0.163 0.000 2.016 339 A HA 0.111 4.431 4.320 0.000 0.000 0.217 339 A C 2.266 179.945 177.584 0.159 0.000 1.162 339 A CA 1.200 53.354 52.037 0.195 0.000 0.662 339 A CB -1.009 18.057 19.000 0.110 0.000 0.812 339 A HN 0.884 nan 8.150 nan 0.000 0.450 340 E N 0.721 120.974 120.200 0.089 0.000 2.012 340 E HA -0.198 4.152 4.350 0.000 0.000 0.197 340 E C 1.846 178.471 176.600 0.042 0.000 1.007 340 E CA 1.888 58.322 56.400 0.057 0.000 0.816 340 E CB -0.376 29.340 29.700 0.026 0.000 0.762 340 E HN 0.705 nan 8.360 nan 0.000 0.451 341 E N -0.803 119.382 120.200 -0.025 0.000 2.065 341 E HA -0.231 4.119 4.350 0.000 0.000 0.201 341 E C 2.139 178.667 176.600 -0.120 0.000 1.016 341 E CA 1.646 57.962 56.400 -0.139 0.000 0.818 341 E CB -0.464 29.063 29.700 -0.289 0.000 0.749 341 E HN 0.402 nan 8.360 nan 0.000 0.453 342 W N 1.087 122.406 121.300 0.032 0.000 2.350 342 W HA -0.155 4.505 4.660 0.000 0.000 0.289 342 W C 2.482 179.048 176.519 0.078 0.000 1.215 342 W CA 0.717 58.087 57.345 0.042 0.000 1.236 342 W CB 0.048 29.515 29.460 0.011 0.000 1.130 342 W HN 0.014 nan 8.180 nan 0.000 0.541 343 K N 0.817 121.383 120.400 0.277 0.000 2.116 343 K HA -0.162 4.158 4.320 0.000 0.000 0.203 343 K C 1.997 178.739 176.600 0.236 0.000 1.052 343 K CA 1.139 57.572 56.287 0.243 0.000 0.952 343 K CB -0.128 32.465 32.500 0.155 0.000 0.729 343 K HN 0.020 nan 8.250 nan 0.000 0.446 344 K N 1.535 122.016 120.400 0.135 0.000 1.984 344 K HA -0.182 4.138 4.320 0.000 0.000 0.209 344 K C 2.123 178.765 176.600 0.070 0.000 1.046 344 K CA 1.849 58.181 56.287 0.075 0.000 0.934 344 K CB -0.106 32.406 32.500 0.019 0.000 0.717 344 K HN 0.041 nan 8.250 nan 0.000 0.438 345 K N -0.209 120.224 120.400 0.056 0.000 2.152 345 K HA -0.249 4.071 4.320 0.000 0.000 0.206 345 K C 2.143 178.821 176.600 0.129 0.000 1.048 345 K CA 1.653 57.968 56.287 0.046 0.000 0.933 345 K CB -0.532 31.949 32.500 -0.032 0.000 0.721 345 K HN 0.310 nan 8.250 nan 0.000 0.447 346 Y N 2.105 122.470 120.300 0.108 0.000 2.200 346 Y HA -0.116 4.434 4.550 0.000 0.000 0.290 346 Y C 1.744 177.682 175.900 0.064 0.000 1.137 346 Y CA 1.838 60.004 58.100 0.110 0.000 1.163 346 Y CB -0.062 38.476 38.460 0.131 0.000 0.988 346 Y HN 0.204 nan 8.280 nan 0.000 0.518 347 E N 0.357 120.516 120.200 -0.068 0.000 2.058 347 E HA -0.250 4.100 4.350 0.000 0.000 0.194 347 E C 2.190 178.701 176.600 -0.149 0.000 0.997 347 E CA 1.479 57.786 56.400 -0.155 0.000 0.801 347 E CB -0.180 29.512 29.700 -0.013 0.000 0.746 347 E HN 0.417 nan 8.360 nan 0.000 0.450 348 K N 1.102 121.458 120.400 -0.072 0.000 2.001 348 K HA -0.239 4.081 4.320 0.000 0.000 0.214 348 K C 1.781 178.332 176.600 -0.081 0.000 1.050 348 K CA 1.626 57.878 56.287 -0.058 0.000 0.934 348 K CB -0.038 32.445 32.500 -0.029 0.000 0.718 348 K HN -0.129 nan 8.250 nan 0.000 0.443 349 E N 0.240 120.392 120.200 -0.080 0.000 2.482 349 E HA -0.092 4.258 4.350 0.000 0.000 0.200 349 E C 0.875 177.382 176.600 -0.155 0.000 1.147 349 E CA 0.685 57.041 56.400 -0.074 0.000 0.912 349 E CB 0.120 29.819 29.700 -0.002 0.000 0.938 349 E HN 0.159 nan 8.360 nan 0.000 0.519 350 K N -0.971 119.303 120.400 -0.210 0.000 2.464 350 K HA 0.102 4.423 4.320 0.000 0.000 0.206 350 K C 1.033 177.558 176.600 -0.126 0.000 1.186 350 K CA 0.067 56.217 56.287 -0.228 0.000 0.990 350 K CB 0.494 32.759 32.500 -0.393 0.000 1.003 350 K HN 0.059 nan 8.250 nan 0.000 0.562 351 E N 0.757 120.897 120.200 -0.101 0.000 2.112 351 E HA -0.077 4.273 4.350 0.000 0.000 0.190 351 E C 1.458 178.029 176.600 -0.048 0.000 0.979 351 E CA 0.896 57.257 56.400 -0.064 0.000 0.814 351 E CB 0.325 29.994 29.700 -0.052 0.000 0.762 351 E HN 0.127 nan 8.360 nan 0.000 0.460 352 K N 0.917 121.289 120.400 -0.047 0.000 2.057 352 K HA -0.108 4.212 4.320 0.000 0.000 0.206 352 K C 2.084 178.668 176.600 -0.028 0.000 1.050 352 K CA 0.825 57.094 56.287 -0.031 0.000 0.935 352 K CB -0.114 32.371 32.500 -0.024 0.000 0.715 352 K HN 0.043 nan 8.250 nan 0.000 0.439 353 N N 2.378 121.055 118.700 -0.038 0.000 2.007 353 N HA -0.249 4.491 4.740 0.000 0.000 0.197 353 N C 1.593 177.090 175.510 -0.022 0.000 1.050 353 N CA 2.336 55.369 53.050 -0.028 0.000 0.856 353 N CB -0.005 38.458 38.487 -0.040 0.000 1.050 353 N HN 0.193 nan 8.380 nan 0.000 0.423 354 K N 0.998 121.380 120.400 -0.030 0.000 2.034 354 K HA -0.092 4.228 4.320 0.000 0.000 0.214 354 K C 2.236 178.826 176.600 -0.017 0.000 1.051 354 K CA 1.910 58.184 56.287 -0.022 0.000 0.931 354 K CB -0.889 31.595 32.500 -0.026 0.000 0.715 354 K HN 0.212 nan 8.250 nan 0.000 0.446 355 A N 1.667 124.474 122.820 -0.021 0.000 1.852 355 A HA -0.209 4.111 4.320 0.000 0.000 0.217 355 A C 2.235 179.812 177.584 -0.012 0.000 1.215 355 A CA 2.146 54.171 52.037 -0.020 0.000 0.641 355 A CB -1.061 17.925 19.000 -0.023 0.000 0.838 355 A HN 0.278 nan 8.150 nan 0.000 0.450 356 L N -0.012 121.207 121.223 -0.007 0.000 2.034 356 L HA -0.270 4.070 4.340 0.000 0.000 0.217 356 L C 2.438 179.315 176.870 0.011 0.000 1.077 356 L CA 2.231 57.073 54.840 0.003 0.000 0.769 356 L CB -1.112 40.950 42.059 0.005 0.000 0.890 356 L HN 0.415 nan 8.230 nan 0.000 0.435 357 K N -0.357 120.047 120.400 0.008 0.000 2.015 357 K HA -0.291 4.029 4.320 0.000 0.000 0.220 357 K C 2.307 178.920 176.600 0.023 0.000 1.055 357 K CA 2.396 58.692 56.287 0.014 0.000 0.951 357 K CB -0.521 31.984 32.500 0.008 0.000 0.725 357 K HN 0.556 nan 8.250 nan 0.000 0.449 358 S N 1.065 116.774 115.700 0.015 0.000 2.369 358 S HA -0.189 4.281 4.470 0.000 0.000 0.225 358 S C 2.249 176.879 174.600 0.049 0.000 1.043 358 S CA 2.593 60.806 58.200 0.022 0.000 1.074 358 S CB -1.244 61.952 63.200 -0.006 0.000 0.962 358 S HN 0.276 nan 8.310 nan 0.000 0.433 359 V N 1.152 121.083 119.914 0.028 0.000 2.324 359 V HA -0.167 3.953 4.120 0.000 0.000 0.250 359 V C 2.374 178.535 176.094 0.112 0.000 1.060 359 V CA 2.197 64.534 62.300 0.061 0.000 1.042 359 V CB -1.116 30.724 31.823 0.029 0.000 0.650 359 V HN 0.643 nan 8.190 nan 0.000 0.450 360 I N -0.227 120.386 120.570 0.071 0.000 2.179 360 I HA -0.260 3.910 4.170 0.000 0.000 0.242 360 I C 2.950 179.110 176.117 0.072 0.000 1.088 360 I CA 2.384 63.723 61.300 0.065 0.000 1.357 360 I CB -0.473 37.553 38.000 0.042 0.000 1.051 360 I HN 0.410 nan 8.210 nan 0.000 0.409 361 Q N -0.506 119.336 119.800 0.070 0.000 2.436 361 Q HA -0.193 4.147 4.340 0.000 0.000 0.209 361 Q C 2.018 178.074 176.000 0.094 0.000 0.965 361 Q CA 0.635 56.476 55.803 0.063 0.000 0.910 361 Q CB 0.036 28.802 28.738 0.048 0.000 0.980 361 Q HN 0.571 nan 8.270 nan 0.000 0.491 362 H N -0.166 118.911 119.070 0.011 0.000 2.290 362 H HA -0.125 4.431 4.556 0.000 0.000 0.306 362 H C 1.970 177.315 175.328 0.029 0.000 1.049 362 H CA 1.358 57.411 56.048 0.008 0.000 1.288 362 H CB 0.002 29.767 29.762 0.005 0.000 1.406 362 H HN 0.155 nan 8.280 nan 0.000 0.515 363 L N 1.132 122.391 121.223 0.060 0.000 1.997 363 L HA -0.292 4.048 4.340 0.000 0.000 0.227 363 L C 2.700 179.577 176.870 0.011 0.000 1.087 363 L CA 2.278 57.134 54.840 0.026 0.000 0.797 363 L CB -0.762 41.349 42.059 0.087 0.000 0.902 363 L HN 0.373 nan 8.230 nan 0.000 0.441 364 E N -0.844 119.374 120.200 0.029 0.000 2.113 364 E HA -0.294 4.056 4.350 0.000 0.000 0.210 364 E C 2.229 178.835 176.600 0.011 0.000 1.040 364 E CA 1.978 58.393 56.400 0.025 0.000 0.847 364 E CB -0.659 29.057 29.700 0.026 0.000 0.755 364 E HN 0.289 nan 8.360 nan 0.000 0.459 365 V N 0.227 120.132 119.914 -0.016 0.000 2.231 365 V HA -0.352 3.768 4.120 0.000 0.000 0.248 365 V C 2.228 178.301 176.094 -0.035 0.000 1.054 365 V CA 2.595 64.875 62.300 -0.033 0.000 1.015 365 V CB -0.379 31.411 31.823 -0.056 0.000 0.638 365 V HN 0.395 nan 8.190 nan 0.000 0.444 366 E N -0.696 119.453 120.200 -0.085 0.000 2.007 366 E HA -0.290 4.060 4.350 0.000 0.000 0.203 366 E C 2.103 178.833 176.600 0.217 0.000 1.020 366 E CA 2.407 58.808 56.400 0.001 0.000 0.845 366 E CB -0.394 29.312 29.700 0.010 0.000 0.779 366 E HN 0.383 nan 8.360 nan 0.000 0.466 367 L N 1.422 122.776 121.223 0.220 0.000 2.040 367 L HA -0.362 3.979 4.340 0.000 0.000 0.228 367 L C 2.085 179.022 176.870 0.112 0.000 1.092 367 L CA 2.340 57.271 54.840 0.153 0.000 0.805 367 L CB -1.137 40.969 42.059 0.078 0.000 0.905 367 L HN 0.333 nan 8.230 nan 0.000 0.443 368 N N -1.678 117.066 118.700 0.072 0.000 2.028 368 N HA -0.223 4.517 4.740 0.000 0.000 0.194 368 N C 1.989 177.538 175.510 0.065 0.000 1.050 368 N CA 1.127 54.208 53.050 0.051 0.000 0.848 368 N CB -0.096 38.409 38.487 0.030 0.000 1.038 368 N HN 0.133 nan 8.380 nan 0.000 0.423 369 R N 1.048 121.579 120.500 0.052 0.000 2.082 369 R HA -0.137 4.203 4.340 0.000 0.000 0.234 369 R C 1.968 178.330 176.300 0.104 0.000 1.136 369 R CA 1.350 57.471 56.100 0.036 0.000 0.935 369 R CB -1.054 29.229 30.300 -0.027 0.000 0.842 369 R HN 0.434 nan 8.270 nan 0.000 0.430 370 W N 1.225 122.497 121.300 -0.047 0.000 2.304 370 W HA -0.223 4.437 4.660 0.000 0.000 0.315 370 W C 2.285 178.787 176.519 -0.028 0.000 1.233 370 W CA 2.251 59.571 57.345 -0.041 0.000 1.261 370 W CB -0.499 28.932 29.460 -0.048 0.000 1.150 370 W HN 0.225 nan 8.180 nan 0.000 0.494 371 R N -1.081 119.568 120.500 0.248 0.000 2.072 371 R HA 0.103 4.444 4.340 0.000 0.000 0.214 371 R C 0.323 176.674 176.300 0.086 0.000 1.168 371 R CA 1.311 57.477 56.100 0.109 0.000 1.020 371 R CB 0.063 30.393 30.300 0.051 0.000 0.914 371 R HN 0.062 nan 8.270 nan 0.000 0.449 372 N N 0.000 118.750 118.700 0.083 0.000 1.763 372 N HA 0.000 4.740 4.740 0.000 0.000 0.220 372 N CA 0.000 53.080 53.050 0.050 0.000 0.885 372 N CB 0.000 38.511 38.487 0.040 0.000 1.341 372 N HN 0.000 nan 8.380 nan 0.000 0.667