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 2dwz_1_B DATA FIRST_RESID 336 DATA SEQUENCE MDRRQKRLIF STITSKMNLS EEVDLEDYVA RPDKISGADI NSICQESGML DATA SEQUENCE AVRENRYIVL AKDFEKAYKT VIK 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 336 M HA 0.000 nan 4.480 nan 0.000 0.000 336 M C 0.000 176.321 176.300 0.036 0.000 0.000 336 M CA 0.000 55.318 55.300 0.030 0.000 0.000 336 M CB 0.000 32.617 32.600 0.028 0.000 0.000 337 D N 0.603 121.022 120.400 0.031 0.000 2.443 337 D HA 0.212 4.854 4.640 0.003 0.000 0.239 337 D C 0.926 177.252 176.300 0.043 0.000 1.136 337 D CA 0.163 54.182 54.000 0.031 0.000 0.879 337 D CB 1.233 42.047 40.800 0.025 0.000 1.195 337 D HN 0.665 nan 8.370 nan 0.000 0.443 338 R N 2.433 122.958 120.500 0.041 0.000 2.081 338 R HA -0.093 4.249 4.340 0.003 0.000 0.235 338 R C 1.830 178.163 176.300 0.055 0.000 1.131 338 R CA 1.659 57.789 56.100 0.050 0.000 0.960 338 R CB -0.021 30.300 30.300 0.035 0.000 0.856 338 R HN 0.484 nan 8.270 nan 0.000 0.436 339 R N -0.476 120.049 120.500 0.041 0.000 2.096 339 R HA -0.118 4.224 4.340 0.003 0.000 0.235 339 R C 2.274 178.605 176.300 0.051 0.000 1.127 339 R CA 1.653 57.777 56.100 0.041 0.000 0.968 339 R CB -0.373 29.944 30.300 0.028 0.000 0.861 339 R HN 0.278 nan 8.270 nan 0.000 0.440 340 Q N 1.193 121.020 119.800 0.046 0.000 2.084 340 Q HA -0.175 4.167 4.340 0.003 0.000 0.202 340 Q C 1.844 177.881 176.000 0.062 0.000 0.978 340 Q CA 1.810 57.639 55.803 0.043 0.000 0.844 340 Q CB -0.044 28.712 28.738 0.029 0.000 0.898 340 Q HN 0.201 nan 8.270 nan 0.000 0.426 341 K N -0.132 120.320 120.400 0.088 0.000 2.032 341 K HA -0.233 4.089 4.320 0.003 0.000 0.209 341 K C 2.295 179.040 176.600 0.242 0.000 1.048 341 K CA 1.581 57.956 56.287 0.147 0.000 0.927 341 K CB -0.207 32.401 32.500 0.181 0.000 0.712 341 K HN 0.201 nan 8.250 nan 0.000 0.441 342 R N 0.484 121.100 120.500 0.192 0.000 2.073 342 R HA -0.161 4.181 4.340 0.003 0.000 0.234 342 R C 2.421 178.824 176.300 0.171 0.000 1.134 342 R CA 1.428 57.643 56.100 0.191 0.000 0.952 342 R CB -0.389 29.968 30.300 0.094 0.000 0.850 342 R HN 0.207 nan 8.270 nan 0.000 0.433 343 L N 1.299 122.585 121.223 0.105 0.000 1.990 343 L HA -0.186 4.155 4.340 0.003 0.000 0.213 343 L C 2.067 178.981 176.870 0.073 0.000 1.072 343 L CA 1.801 56.685 54.840 0.075 0.000 0.755 343 L CB -0.439 41.648 42.059 0.046 0.000 0.889 343 L HN 0.280 nan 8.230 nan 0.000 0.432 344 I N -1.724 118.875 120.570 0.048 0.000 2.208 344 I HA -0.345 3.827 4.170 0.003 0.000 0.245 344 I C 2.335 178.449 176.117 -0.005 0.000 1.097 344 I CA 1.559 62.849 61.300 -0.016 0.000 1.363 344 I CB -0.475 37.467 38.000 -0.097 0.000 1.051 344 I HN 0.187 nan 8.210 nan 0.000 0.413 345 F N 1.367 121.343 119.950 0.044 0.000 2.075 345 F HA -0.282 4.247 4.527 0.002 0.000 0.297 345 F C 3.021 178.842 175.800 0.036 0.000 1.113 345 F CA 2.001 60.031 58.000 0.050 0.000 1.218 345 F CB -0.320 38.708 39.000 0.046 0.000 0.984 345 F HN 0.128 nan 8.300 nan 0.000 0.472 346 S N -1.466 114.372 115.700 0.230 0.000 2.402 346 S HA -0.149 4.323 4.470 0.003 0.000 0.229 346 S C 1.850 176.507 174.600 0.094 0.000 1.021 346 S CA 1.519 59.796 58.200 0.129 0.000 0.974 346 S CB -0.940 62.311 63.200 0.085 0.000 0.800 346 S HN 0.298 nan 8.310 nan 0.000 0.484 347 T N 2.963 117.565 114.554 0.079 0.000 2.701 347 T HA 0.134 4.486 4.350 0.003 0.000 0.263 347 T C 1.756 176.487 174.700 0.052 0.000 1.040 347 T CA 1.539 63.670 62.100 0.051 0.000 1.147 347 T CB -0.474 68.413 68.868 0.031 0.000 0.865 347 T HN 0.387 nan 8.240 nan 0.000 0.426 348 I N 1.770 122.372 120.570 0.054 0.000 2.226 348 I HA -0.171 4.001 4.170 0.003 0.000 0.245 348 I C 2.863 179.034 176.117 0.090 0.000 1.100 348 I CA 1.587 62.919 61.300 0.053 0.000 1.374 348 I CB -0.685 37.333 38.000 0.030 0.000 1.057 348 I HN 0.407 nan 8.210 nan 0.000 0.413 349 T N -2.073 112.563 114.554 0.137 0.000 3.055 349 T HA -0.072 4.280 4.350 0.003 0.000 0.265 349 T C 1.930 176.691 174.700 0.102 0.000 1.111 349 T CA 0.841 63.034 62.100 0.155 0.000 1.118 349 T CB -0.485 68.509 68.868 0.209 0.000 0.909 349 T HN 0.444 nan 8.240 nan 0.000 0.501 350 S N 1.744 117.492 115.700 0.079 0.000 2.419 350 S HA -0.068 4.404 4.470 0.003 0.000 0.235 350 S C 1.655 176.287 174.600 0.053 0.000 1.019 350 S CA 0.499 58.734 58.200 0.058 0.000 0.982 350 S CB -0.415 62.813 63.200 0.047 0.000 0.789 350 S HN 0.347 nan 8.310 nan 0.000 0.490 351 K N 0.791 121.224 120.400 0.055 0.000 2.446 351 K HA 0.438 4.760 4.320 0.003 0.000 0.203 351 K C -0.105 176.527 176.600 0.053 0.000 1.027 351 K CA 0.117 56.433 56.287 0.047 0.000 1.166 351 K CB -0.040 32.483 32.500 0.038 0.000 0.869 351 K HN 0.547 nan 8.250 nan 0.000 0.504 352 M N 0.131 119.770 119.600 0.065 0.000 2.690 352 M HA 0.305 4.787 4.480 0.003 0.000 0.302 352 M C -0.330 176.005 176.300 0.058 0.000 1.234 352 M CA -0.707 54.632 55.300 0.065 0.000 0.853 352 M CB 1.603 34.256 32.600 0.090 0.000 1.748 352 M HN -0.183 nan 8.290 nan 0.000 0.469 353 N N 2.273 120.994 118.700 0.035 0.000 2.558 353 N HA 0.380 5.122 4.740 0.003 0.000 0.233 353 N C -1.633 173.857 175.510 -0.032 0.000 1.038 353 N CA -0.222 52.824 53.050 -0.007 0.000 0.934 353 N CB 0.509 38.968 38.487 -0.046 0.000 1.175 353 N HN 0.298 nan 8.380 nan 0.000 0.512 354 L N 1.328 122.561 121.223 0.015 0.000 2.307 354 L HA 0.278 4.619 4.340 0.003 0.000 0.282 354 L C 1.023 177.888 176.870 -0.009 0.000 1.051 354 L CA -0.499 54.369 54.840 0.047 0.000 0.804 354 L CB 1.138 43.253 42.059 0.094 0.000 1.197 354 L HN 0.388 nan 8.230 nan 0.000 0.431 355 S N 1.300 116.992 115.700 -0.014 0.000 2.573 355 S HA 0.077 4.548 4.470 0.003 0.000 0.277 355 S C 0.937 175.532 174.600 -0.008 0.000 1.346 355 S CA -0.460 57.722 58.200 -0.030 0.000 1.034 355 S CB 0.656 63.845 63.200 -0.018 0.000 0.879 355 S HN 0.614 nan 8.310 nan 0.000 0.528 356 E N 1.390 121.584 120.200 -0.010 0.000 2.204 356 E HA -0.163 4.188 4.350 0.003 0.000 0.195 356 E C 2.083 178.675 176.600 -0.012 0.000 0.990 356 E CA 1.315 57.711 56.400 -0.008 0.000 0.821 356 E CB -0.174 29.524 29.700 -0.003 0.000 0.750 356 E HN 0.945 nan 8.360 nan 0.000 0.477 357 E N 0.666 120.860 120.200 -0.009 0.000 2.274 357 E HA -0.050 4.301 4.350 0.003 0.000 0.194 357 E C 0.902 177.490 176.600 -0.021 0.000 0.996 357 E CA 0.124 56.516 56.400 -0.013 0.000 0.840 357 E CB -0.303 29.393 29.700 -0.006 0.000 0.772 357 E HN -0.082 nan 8.360 nan 0.000 0.491 358 V N 2.633 122.540 119.914 -0.012 0.000 2.694 358 V HA -0.041 4.081 4.120 0.003 0.000 0.306 358 V C -0.108 175.937 176.094 -0.082 0.000 1.054 358 V CA 0.880 63.163 62.300 -0.029 0.000 1.161 358 V CB 0.654 32.464 31.823 -0.022 0.000 0.916 358 V HN 0.203 nan 8.190 nan 0.000 0.490 359 D N 3.738 124.070 120.400 -0.113 0.000 2.473 359 D HA 0.305 4.947 4.640 0.003 0.000 0.253 359 D C 0.615 176.784 176.300 -0.217 0.000 1.233 359 D CA -0.462 53.446 54.000 -0.153 0.000 0.908 359 D CB 1.208 41.920 40.800 -0.147 0.000 1.170 359 D HN 0.329 nan 8.370 nan 0.000 0.558 360 L N 2.289 123.369 121.223 -0.238 0.000 2.353 360 L HA -0.057 4.285 4.340 0.003 0.000 0.220 360 L C 1.866 178.539 176.870 -0.328 0.000 1.133 360 L CA 0.650 55.310 54.840 -0.301 0.000 0.798 360 L CB -0.082 41.769 42.059 -0.346 0.000 0.922 360 L HN 0.415 nan 8.230 nan 0.000 0.445 361 E N 0.564 120.605 120.200 -0.266 0.000 2.265 361 E HA -0.226 4.126 4.350 0.003 0.000 0.196 361 E C 1.560 177.953 176.600 -0.346 0.000 0.996 361 E CA 0.978 57.234 56.400 -0.240 0.000 0.832 361 E CB -0.063 29.535 29.700 -0.169 0.000 0.756 361 E HN 0.321 nan 8.360 nan 0.000 0.491 362 D N -1.263 118.818 120.400 -0.532 0.000 2.178 362 D HA -0.164 4.478 4.640 0.003 0.000 0.201 362 D C 1.118 176.839 176.300 -0.965 0.000 0.980 362 D CA 1.079 54.612 54.000 -0.780 0.000 0.842 362 D CB -0.052 40.113 40.800 -1.059 0.000 0.948 362 D HN 0.430 nan 8.370 nan 0.000 0.472 363 Y N -0.889 119.183 120.300 -0.379 0.000 2.479 363 Y HA 0.092 4.643 4.550 0.003 0.000 0.283 363 Y C 2.364 178.129 175.900 -0.226 0.000 1.109 363 Y CA -0.111 57.759 58.100 -0.383 0.000 1.239 363 Y CB -0.362 37.822 38.460 -0.460 0.000 1.108 363 Y HN -0.220 nan 8.280 nan 0.000 0.548 364 V N 0.533 120.329 119.914 -0.196 0.000 2.332 364 V HA -0.322 3.800 4.120 0.003 0.000 0.248 364 V C 2.403 178.490 176.094 -0.012 0.000 1.055 364 V CA 1.988 64.269 62.300 -0.032 0.000 1.038 364 V CB -1.134 30.651 31.823 -0.063 0.000 0.651 364 V HN 0.466 nan 8.190 nan 0.000 0.450 365 A N -0.561 122.200 122.820 -0.098 0.000 2.239 365 A HA -0.014 4.308 4.320 0.003 0.000 0.209 365 A C 1.304 178.854 177.584 -0.058 0.000 1.171 365 A CA 0.342 52.331 52.037 -0.080 0.000 0.768 365 A CB -0.400 18.526 19.000 -0.123 0.000 0.790 365 A HN 0.523 nan 8.150 nan 0.000 0.478 366 R N 0.090 120.566 120.500 -0.040 0.000 2.531 366 R HA 0.223 4.564 4.340 0.003 0.000 0.273 366 R C -1.370 174.972 176.300 0.071 0.000 1.070 366 R CA -1.331 54.768 56.100 -0.002 0.000 1.112 366 R CB 0.427 30.713 30.300 -0.023 0.000 1.049 366 R HN 0.149 nan 8.270 nan 0.000 0.508 367 P HA -0.084 nan 4.420 nan 0.000 0.225 367 P C -0.608 176.753 177.300 0.101 0.000 1.156 367 P CA 0.788 63.931 63.100 0.072 0.000 0.787 367 P CB 0.213 31.943 31.700 0.050 0.000 0.802 368 D N 1.975 122.470 120.400 0.158 0.000 2.493 368 D HA 0.019 4.660 4.640 0.003 0.000 0.240 368 D C 0.158 176.533 176.300 0.125 0.000 1.142 368 D CA 0.589 54.682 54.000 0.155 0.000 0.872 368 D CB 0.577 41.516 40.800 0.231 0.000 1.173 368 D HN 0.033 nan 8.370 nan 0.000 0.467 369 K N 2.948 123.394 120.400 0.077 0.000 2.183 369 K HA 0.282 4.604 4.320 0.003 0.000 0.272 369 K C 0.311 176.936 176.600 0.041 0.000 1.113 369 K CA -0.220 56.102 56.287 0.058 0.000 0.949 369 K CB -0.185 32.337 32.500 0.038 0.000 1.365 369 K HN 0.387 nan 8.250 nan 0.000 0.420 370 I N -1.896 118.706 120.570 0.052 0.000 2.924 370 I HA 0.590 4.762 4.170 0.003 0.000 0.316 370 I C 0.098 176.218 176.117 0.004 0.000 1.014 370 I CA -1.017 60.292 61.300 0.014 0.000 1.106 370 I CB 2.002 40.010 38.000 0.013 0.000 1.311 370 I HN 0.396 nan 8.210 nan 0.000 0.502 371 S N 1.138 116.823 115.700 -0.025 0.000 2.664 371 S HA 0.527 4.999 4.470 0.003 0.000 0.304 371 S C 0.969 175.533 174.600 -0.061 0.000 1.099 371 S CA -0.247 57.934 58.200 -0.032 0.000 1.003 371 S CB 1.228 64.410 63.200 -0.031 0.000 1.092 371 S HN 0.986 nan 8.310 nan 0.000 0.525 372 G N 0.649 109.412 108.800 -0.061 0.000 2.475 372 G HA2 -0.105 3.856 3.960 0.003 0.000 0.220 372 G HA3 -0.105 3.856 3.960 0.003 0.000 0.220 372 G C 1.451 176.291 174.900 -0.099 0.000 1.125 372 G CA 0.998 46.044 45.100 -0.089 0.000 0.755 372 G HN 1.162 nan 8.290 nan 0.000 0.565 373 A N 1.012 123.789 122.820 -0.072 0.000 1.898 373 A HA -0.046 4.275 4.320 0.003 0.000 0.216 373 A C 2.115 179.650 177.584 -0.082 0.000 1.181 373 A CA 2.008 54.005 52.037 -0.068 0.000 0.620 373 A CB -0.368 18.602 19.000 -0.050 0.000 0.819 373 A HN 0.299 nan 8.150 nan 0.000 0.442 374 D N 0.180 120.528 120.400 -0.085 0.000 2.097 374 D HA -0.133 4.509 4.640 0.003 0.000 0.195 374 D C 1.903 178.130 176.300 -0.122 0.000 0.989 374 D CA 1.289 55.233 54.000 -0.095 0.000 0.827 374 D CB -0.399 40.346 40.800 -0.092 0.000 0.966 374 D HN 0.515 nan 8.370 nan 0.000 0.456 375 I N 1.347 121.806 120.570 -0.185 0.000 2.208 375 I HA -0.259 3.912 4.170 0.003 0.000 0.245 375 I C 2.365 178.323 176.117 -0.265 0.000 1.097 375 I CA 0.841 61.917 61.300 -0.374 0.000 1.363 375 I CB -0.308 37.333 38.000 -0.598 0.000 1.051 375 I HN 0.037 nan 8.210 nan 0.000 0.413 376 N N 0.567 119.162 118.700 -0.174 0.000 2.120 376 N HA -0.153 4.589 4.740 0.003 0.000 0.188 376 N C 1.886 177.351 175.510 -0.076 0.000 1.024 376 N CA 1.693 54.678 53.050 -0.109 0.000 0.852 376 N CB 0.144 38.581 38.487 -0.083 0.000 1.003 376 N HN 0.234 nan 8.380 nan 0.000 0.424 377 S N 1.117 116.772 115.700 -0.075 0.000 2.355 377 S HA 0.007 4.479 4.470 0.003 0.000 0.222 377 S C 2.127 176.695 174.600 -0.055 0.000 1.031 377 S CA 0.602 58.765 58.200 -0.061 0.000 0.993 377 S CB -0.136 63.027 63.200 -0.062 0.000 0.859 377 S HN 0.309 nan 8.310 nan 0.000 0.453 378 I N 1.245 121.791 120.570 -0.040 0.000 2.118 378 I HA -0.296 3.875 4.170 0.003 0.000 0.241 378 I C 2.402 178.507 176.117 -0.019 0.000 1.070 378 I CA 1.022 62.327 61.300 0.008 0.000 1.327 378 I CB -0.602 37.482 38.000 0.141 0.000 1.034 378 I HN 0.368 nan 8.210 nan 0.000 0.405 379 C N -0.131 119.186 119.300 0.027 0.000 2.432 379 C HA -0.193 4.269 4.460 0.003 0.000 0.277 379 C C 2.873 177.810 174.990 -0.088 0.000 1.249 379 C CA 0.890 59.915 59.018 0.013 0.000 1.725 379 C CB -1.094 26.705 27.740 0.099 0.000 2.028 379 C HN 0.528 nan 8.230 nan 0.000 0.477 380 Q N 0.624 120.386 119.800 -0.063 0.000 2.050 380 Q HA -0.246 4.096 4.340 0.003 0.000 0.202 380 Q C 2.199 178.144 176.000 -0.091 0.000 0.980 380 Q CA 1.982 57.745 55.803 -0.066 0.000 0.840 380 Q CB -0.150 28.558 28.738 -0.049 0.000 0.898 380 Q HN 0.639 nan 8.270 nan 0.000 0.424 381 E N -0.153 119.989 120.200 -0.098 0.000 2.077 381 E HA -0.151 4.201 4.350 0.003 0.000 0.193 381 E C 1.877 178.382 176.600 -0.158 0.000 0.989 381 E CA 1.859 58.197 56.400 -0.103 0.000 0.800 381 E CB -0.261 29.388 29.700 -0.085 0.000 0.746 381 E HN 0.242 nan 8.360 nan 0.000 0.452 382 S N -0.330 115.213 115.700 -0.261 0.000 2.359 382 S HA -0.142 4.330 4.470 0.003 0.000 0.224 382 S C 1.983 176.408 174.600 -0.292 0.000 1.035 382 S CA 1.179 59.126 58.200 -0.422 0.000 1.018 382 S CB -0.924 61.705 63.200 -0.952 0.000 0.876 382 S HN 0.563 nan 8.310 nan 0.000 0.448 383 G N 1.678 110.348 108.800 -0.216 0.000 2.418 383 G HA2 -0.195 3.766 3.960 0.003 0.000 0.217 383 G HA3 -0.195 3.766 3.960 0.003 0.000 0.217 383 G C 1.390 176.235 174.900 -0.091 0.000 1.158 383 G CA 0.829 45.854 45.100 -0.125 0.000 0.771 383 G HN 0.264 nan 8.290 nan 0.000 0.545 384 M N 0.174 119.721 119.600 -0.087 0.000 2.065 384 M HA 0.000 4.482 4.480 0.003 0.000 0.259 384 M C 2.731 178.995 176.300 -0.060 0.000 1.069 384 M CA 1.254 56.517 55.300 -0.061 0.000 1.110 384 M CB -0.912 31.653 32.600 -0.058 0.000 1.328 384 M HN 0.214 nan 8.290 nan 0.000 0.405 385 L N -0.575 120.599 121.223 -0.082 0.000 2.079 385 L HA -0.216 4.125 4.340 0.003 0.000 0.210 385 L C 2.606 179.441 176.870 -0.059 0.000 1.081 385 L CA 1.228 56.026 54.840 -0.070 0.000 0.752 385 L CB -0.869 41.136 42.059 -0.089 0.000 0.896 385 L HN 0.308 nan 8.230 nan 0.000 0.433 386 A N -0.584 122.191 122.820 -0.075 0.000 1.898 386 A HA -0.117 4.205 4.320 0.003 0.000 0.216 386 A C 2.324 179.895 177.584 -0.022 0.000 1.181 386 A CA 1.461 53.466 52.037 -0.053 0.000 0.620 386 A CB -0.691 18.267 19.000 -0.070 0.000 0.819 386 A HN 0.170 nan 8.150 nan 0.000 0.442 387 V N 0.219 120.121 119.914 -0.020 0.000 2.358 387 V HA -0.228 3.894 4.120 0.003 0.000 0.246 387 V C 2.424 178.517 176.094 -0.002 0.000 1.047 387 V CA 2.047 64.346 62.300 -0.001 0.000 1.035 387 V CB -0.786 31.034 31.823 -0.004 0.000 0.658 387 V HN 0.521 nan 8.190 nan 0.000 0.452 388 R N -0.203 120.289 120.500 -0.012 0.000 2.377 388 R HA -0.117 4.225 4.340 0.003 0.000 0.207 388 R C 1.660 177.958 176.300 -0.004 0.000 1.075 388 R CA 0.882 56.977 56.100 -0.009 0.000 1.035 388 R CB -0.081 30.210 30.300 -0.015 0.000 0.857 388 R HN 0.563 nan 8.270 nan 0.000 0.475 389 E N 0.274 120.473 120.200 -0.001 0.000 2.660 389 E HA 0.001 4.352 4.350 0.003 0.000 0.216 389 E C -0.334 176.276 176.600 0.017 0.000 0.986 389 E CA -0.175 56.228 56.400 0.005 0.000 1.037 389 E CB 0.268 29.969 29.700 0.001 0.000 1.041 389 E HN 0.115 nan 8.360 nan 0.000 0.480 390 N N 1.488 120.201 118.700 0.021 0.000 2.725 390 N HA -0.231 4.511 4.740 0.003 0.000 0.249 390 N C -0.788 174.758 175.510 0.059 0.000 1.103 390 N CA 0.747 53.818 53.050 0.035 0.000 0.707 390 N CB -0.643 37.861 38.487 0.028 0.000 1.043 390 N HN 0.258 nan 8.380 nan 0.000 0.553 391 R N 0.910 121.444 120.500 0.056 0.000 2.387 391 R HA 0.175 4.516 4.340 0.003 0.000 0.314 391 R C 1.248 177.605 176.300 0.095 0.000 0.958 391 R CA -0.655 55.489 56.100 0.073 0.000 0.846 391 R CB 0.407 30.719 30.300 0.020 0.000 1.147 391 R HN 0.269 nan 8.270 nan 0.000 0.447 392 Y N 3.693 123.997 120.300 0.006 0.000 2.511 392 Y HA 0.294 4.845 4.550 0.002 0.000 0.279 392 Y C -0.256 175.653 175.900 0.015 0.000 1.157 392 Y CA -0.424 57.681 58.100 0.008 0.000 1.300 392 Y CB 0.217 38.682 38.460 0.009 0.000 1.052 392 Y HN 0.404 nan 8.280 nan 0.000 0.529 393 I N 1.308 121.561 120.570 -0.529 0.000 2.441 393 I HA 0.450 4.622 4.170 0.003 0.000 0.295 393 I C -0.860 175.145 176.117 -0.187 0.000 0.994 393 I CA -1.267 59.738 61.300 -0.492 0.000 1.144 393 I CB 1.706 39.360 38.000 -0.577 0.000 1.314 393 I HN -0.107 nan 8.210 nan 0.000 0.445 394 V N 7.821 127.676 119.914 -0.099 0.000 2.498 394 V HA 0.335 4.457 4.120 0.003 0.000 0.279 394 V C 0.317 176.445 176.094 0.056 0.000 1.048 394 V CA -0.413 61.873 62.300 -0.024 0.000 0.967 394 V CB 0.940 32.769 31.823 0.010 0.000 0.988 394 V HN 0.540 nan 8.190 nan 0.000 0.473 395 L N 3.120 124.374 121.223 0.053 0.000 2.331 395 L HA 0.566 4.908 4.340 0.003 0.000 0.268 395 L C 1.624 178.618 176.870 0.207 0.000 1.015 395 L CA -0.498 54.401 54.840 0.099 0.000 0.807 395 L CB 1.278 43.363 42.059 0.045 0.000 1.293 395 L HN 0.680 nan 8.230 nan 0.000 0.451 396 A N 0.894 123.826 122.820 0.187 0.000 1.940 396 A HA -0.194 4.128 4.320 0.003 0.000 0.219 396 A C 2.079 179.794 177.584 0.219 0.000 1.176 396 A CA 2.029 54.211 52.037 0.241 0.000 0.631 396 A CB -0.599 18.488 19.000 0.145 0.000 0.814 396 A HN 0.887 nan 8.150 nan 0.000 0.446 397 K N -0.512 119.963 120.400 0.126 0.000 2.097 397 K HA -0.184 4.138 4.320 0.003 0.000 0.206 397 K C 1.014 177.651 176.600 0.061 0.000 1.049 397 K CA 1.615 57.955 56.287 0.087 0.000 0.933 397 K CB -0.422 32.108 32.500 0.049 0.000 0.717 397 K HN 0.334 nan 8.250 nan 0.000 0.442 398 D N 0.864 121.277 120.400 0.022 0.000 2.097 398 D HA -0.131 4.511 4.640 0.003 0.000 0.195 398 D C 1.884 178.089 176.300 -0.159 0.000 0.989 398 D CA 1.221 55.160 54.000 -0.102 0.000 0.827 398 D CB -0.403 40.268 40.800 -0.215 0.000 0.966 398 D HN 0.239 nan 8.370 nan 0.000 0.456 399 F N 1.509 121.405 119.950 -0.090 0.000 2.216 399 F HA -0.097 4.431 4.527 0.002 0.000 0.300 399 F C 2.537 178.237 175.800 -0.168 0.000 1.085 399 F CA 0.747 58.592 58.000 -0.258 0.000 1.326 399 F CB -0.002 38.616 39.000 -0.636 0.000 1.027 399 F HN -0.155 nan 8.300 nan 0.000 0.497 400 E N 0.686 120.992 120.200 0.177 0.000 2.047 400 E HA -0.159 4.192 4.350 0.003 0.000 0.191 400 E C 2.117 178.820 176.600 0.173 0.000 0.987 400 E CA 1.100 57.635 56.400 0.226 0.000 0.799 400 E CB -0.255 29.560 29.700 0.192 0.000 0.752 400 E HN 0.434 nan 8.360 nan 0.000 0.449 401 K N 0.673 121.130 120.400 0.096 0.000 1.985 401 K HA -0.069 4.252 4.320 0.003 0.000 0.210 401 K C 2.277 178.916 176.600 0.064 0.000 1.047 401 K CA 1.171 57.497 56.287 0.066 0.000 0.932 401 K CB -0.275 32.238 32.500 0.021 0.000 0.716 401 K HN 0.029 nan 8.250 nan 0.000 0.439 402 A N 1.188 124.019 122.820 0.018 0.000 1.903 402 A HA -0.265 4.057 4.320 0.003 0.000 0.219 402 A C 2.132 179.755 177.584 0.066 0.000 1.191 402 A CA 1.784 53.820 52.037 -0.003 0.000 0.638 402 A CB -1.036 17.912 19.000 -0.087 0.000 0.823 402 A HN 0.448 nan 8.150 nan 0.000 0.451 403 Y N 0.308 120.622 120.300 0.023 0.000 2.097 403 Y HA -0.262 4.290 4.550 0.002 0.000 0.282 403 Y C 2.460 178.404 175.900 0.073 0.000 1.152 403 Y CA 2.592 60.741 58.100 0.082 0.000 1.136 403 Y CB -0.224 38.326 38.460 0.150 0.000 0.975 403 Y HN 0.295 nan 8.280 nan 0.000 0.498 404 K N -0.586 119.974 120.400 0.267 0.000 2.103 404 K HA -0.138 4.183 4.320 0.003 0.000 0.207 404 K C 1.942 178.569 176.600 0.045 0.000 1.048 404 K CA 2.105 58.489 56.287 0.162 0.000 0.930 404 K CB -0.488 32.100 32.500 0.146 0.000 0.716 404 K HN 0.296 nan 8.250 nan 0.000 0.444 405 T N -0.395 114.174 114.554 0.024 0.000 2.867 405 T HA -0.057 4.294 4.350 0.003 0.000 0.268 405 T C 1.655 176.330 174.700 -0.042 0.000 1.057 405 T CA 1.333 63.428 62.100 -0.009 0.000 1.136 405 T CB -0.003 68.858 68.868 -0.011 0.000 0.874 405 T HN -0.024 nan 8.240 nan 0.000 0.466 406 V N 0.649 120.515 119.914 -0.080 0.000 2.500 406 V HA 0.142 4.264 4.120 0.003 0.000 0.243 406 V C 0.859 176.869 176.094 -0.139 0.000 1.039 406 V CA 0.654 62.888 62.300 -0.110 0.000 1.053 406 V CB -0.255 31.489 31.823 -0.131 0.000 0.695 406 V HN 0.330 nan 8.190 nan 0.000 0.463 407 I N 1.817 122.259 120.570 -0.212 0.000 2.213 407 I HA 0.315 4.487 4.170 0.003 0.000 0.295 407 I C 0.217 176.290 176.117 -0.074 0.000 1.172 407 I CA -0.157 61.032 61.300 -0.186 0.000 1.443 407 I CB -1.497 36.307 38.000 -0.326 0.000 1.491 407 I HN 0.149 nan 8.210 nan 0.000 0.652 408 K N 0.000 120.370 120.400 -0.050 0.000 2.780 408 K HA 0.000 4.322 4.320 0.003 0.000 0.191 408 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 408 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 408 K HN 0.000 nan 8.250 nan 0.000 0.543