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 3f9k_1_u DATA FIRST_RESID 347 DATA SEQUENCE SMDSRLQRIH AEIKNSLKID NLDVNRCIEA LDELASLQVT MQQAQKHTEM DATA SEQUENCE ITTLKKIRRF KVSQVIMEKS TMLYNKFKNM FLVGEGDSVL EVLF 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 347 S HA 0.000 nan 4.470 nan 0.000 0.327 347 S C 0.000 174.620 174.600 0.034 0.000 1.055 347 S CA 0.000 58.222 58.200 0.036 0.000 1.107 347 S CB 0.000 63.215 63.200 0.026 0.000 0.593 348 M N 2.421 122.045 119.600 0.039 0.000 2.287 348 M HA 0.296 4.776 4.480 0.000 0.000 0.266 348 M C 1.026 177.347 176.300 0.035 0.000 1.079 348 M CA 2.190 57.505 55.300 0.025 0.000 1.146 348 M CB -0.506 32.111 32.600 0.027 0.000 1.374 348 M HN 0.193 nan 8.290 nan 0.000 0.435 349 D N -0.109 120.365 120.400 0.123 0.000 2.149 349 D HA -0.150 4.490 4.640 0.000 0.000 0.198 349 D C 2.119 178.553 176.300 0.224 0.000 0.990 349 D CA 1.978 56.143 54.000 0.276 0.000 0.839 349 D CB -0.233 40.696 40.800 0.214 0.000 0.948 349 D HN 0.601 nan 8.370 nan 0.000 0.460 350 S N -0.508 115.259 115.700 0.112 0.000 2.425 350 S HA -0.010 4.460 4.470 0.000 0.000 0.225 350 S C 1.943 176.574 174.600 0.053 0.000 1.024 350 S CA 0.113 58.363 58.200 0.083 0.000 0.951 350 S CB 0.052 63.285 63.200 0.055 0.000 0.796 350 S HN 0.017 nan 8.310 nan 0.000 0.498 351 R N 1.199 121.715 120.500 0.027 0.000 2.096 351 R HA 0.121 4.461 4.340 0.000 0.000 0.235 351 R C 2.109 178.399 176.300 -0.017 0.000 1.127 351 R CA 1.159 57.262 56.100 0.004 0.000 0.968 351 R CB -0.748 29.549 30.300 -0.004 0.000 0.861 351 R HN 0.501 nan 8.270 nan 0.000 0.440 352 L N 0.092 121.272 121.223 -0.072 0.000 2.095 352 L HA -0.125 4.215 4.340 0.000 0.000 0.204 352 L C 2.559 179.427 176.870 -0.004 0.000 1.080 352 L CA 1.087 55.832 54.840 -0.159 0.000 0.759 352 L CB -0.398 41.285 42.059 -0.627 0.000 0.914 352 L HN 0.189 nan 8.230 nan 0.000 0.439 353 Q N -0.384 119.476 119.800 0.101 0.000 2.135 353 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 353 Q C 2.342 178.406 176.000 0.108 0.000 0.981 353 Q CA 1.464 57.366 55.803 0.164 0.000 0.856 353 Q CB -0.135 28.695 28.738 0.153 0.000 0.902 353 Q HN 0.318 nan 8.270 nan 0.000 0.425 354 R N 0.499 121.038 120.500 0.064 0.000 2.073 354 R HA -0.137 4.203 4.340 0.000 0.000 0.234 354 R C 2.155 178.478 176.300 0.037 0.000 1.134 354 R CA 1.276 57.399 56.100 0.039 0.000 0.952 354 R CB -0.211 30.104 30.300 0.026 0.000 0.850 354 R HN 0.300 nan 8.270 nan 0.000 0.433 355 I N -0.832 119.764 120.570 0.043 0.000 2.179 355 I HA -0.313 3.857 4.170 0.000 0.000 0.242 355 I C 2.578 178.745 176.117 0.084 0.000 1.088 355 I CA 1.402 62.730 61.300 0.046 0.000 1.357 355 I CB -0.688 37.333 38.000 0.034 0.000 1.051 355 I HN 0.393 nan 8.210 nan 0.000 0.409 356 H N 1.164 120.228 119.070 -0.010 0.000 2.319 356 H HA -0.224 4.332 4.556 0.000 0.000 0.299 356 H C 2.292 177.614 175.328 -0.011 0.000 1.092 356 H CA 1.601 57.644 56.048 -0.008 0.000 1.302 356 H CB 0.258 30.026 29.762 0.010 0.000 1.373 356 H HN 0.361 nan 8.280 nan 0.000 0.497 357 A N 1.187 123.972 122.820 -0.059 0.000 1.908 357 A HA -0.184 4.136 4.320 0.000 0.000 0.218 357 A C 2.305 179.836 177.584 -0.089 0.000 1.181 357 A CA 1.606 53.572 52.037 -0.118 0.000 0.627 357 A CB -0.416 18.556 19.000 -0.047 0.000 0.818 357 A HN 0.469 nan 8.150 nan 0.000 0.445 358 E N 0.026 120.203 120.200 -0.038 0.000 2.070 358 E HA -0.204 4.146 4.350 0.000 0.000 0.197 358 E C 1.989 178.562 176.600 -0.045 0.000 1.004 358 E CA 1.456 57.839 56.400 -0.029 0.000 0.805 358 E CB -0.419 29.278 29.700 -0.005 0.000 0.744 358 E HN 0.729 nan 8.360 nan 0.000 0.451 359 I N 0.611 121.156 120.570 -0.042 0.000 2.127 359 I HA -0.308 3.862 4.170 0.000 0.000 0.241 359 I C 2.453 178.504 176.117 -0.110 0.000 1.075 359 I CA 1.322 62.589 61.300 -0.055 0.000 1.334 359 I CB -0.244 37.754 38.000 -0.004 0.000 1.040 359 I HN 0.012 nan 8.210 nan 0.000 0.405 360 K N 0.865 121.170 120.400 -0.159 0.000 2.044 360 K HA -0.187 4.133 4.320 0.000 0.000 0.210 360 K C 1.843 178.368 176.600 -0.125 0.000 1.049 360 K CA 1.674 57.856 56.287 -0.174 0.000 0.927 360 K CB -0.234 32.121 32.500 -0.242 0.000 0.713 360 K HN 0.237 nan 8.250 nan 0.000 0.443 361 N N -0.094 118.545 118.700 -0.101 0.000 2.309 361 N HA -0.100 4.640 4.740 0.000 0.000 0.182 361 N C 1.316 176.791 175.510 -0.058 0.000 1.018 361 N CA 1.459 54.467 53.050 -0.070 0.000 0.876 361 N CB -0.121 38.333 38.487 -0.054 0.000 0.972 361 N HN 0.244 nan 8.380 nan 0.000 0.434 362 S N -0.652 115.008 115.700 -0.065 0.000 2.593 362 S HA 0.190 4.660 4.470 0.000 0.000 0.217 362 S C 1.357 175.912 174.600 -0.075 0.000 0.966 362 S CA 0.013 58.182 58.200 -0.052 0.000 0.914 362 S CB 0.020 63.196 63.200 -0.041 0.000 0.776 362 S HN 0.187 nan 8.310 nan 0.000 0.523 363 L N 0.370 121.523 121.223 -0.116 0.000 2.906 363 L HA 0.307 4.647 4.340 0.000 0.000 0.255 363 L C -0.022 176.788 176.870 -0.100 0.000 1.166 363 L CA -0.341 54.396 54.840 -0.172 0.000 0.977 363 L CB 0.200 42.064 42.059 -0.325 0.000 1.313 363 L HN 0.052 nan 8.230 nan 0.000 0.549 364 K N 1.039 121.402 120.400 -0.062 0.000 2.489 364 K HA 0.068 4.388 4.320 0.000 0.000 0.278 364 K C 1.212 177.809 176.600 -0.005 0.000 1.000 364 K CA 0.100 56.367 56.287 -0.034 0.000 1.012 364 K CB 1.613 34.096 32.500 -0.029 0.000 0.903 364 K HN 0.123 nan 8.250 nan 0.000 0.485 365 I N 1.449 122.024 120.570 0.008 0.000 2.361 365 I HA -0.281 3.889 4.170 0.000 0.000 0.251 365 I C 1.157 177.291 176.117 0.028 0.000 1.133 365 I CA 1.380 62.699 61.300 0.030 0.000 1.413 365 I CB -0.250 37.766 38.000 0.028 0.000 1.073 365 I HN 0.595 nan 8.210 nan 0.000 0.424 366 D N -0.481 119.928 120.400 0.015 0.000 2.491 366 D HA 0.020 4.660 4.640 0.000 0.000 0.228 366 D C 0.215 176.521 176.300 0.011 0.000 1.183 366 D CA -0.034 53.974 54.000 0.013 0.000 0.827 366 D CB -0.427 40.377 40.800 0.007 0.000 0.989 366 D HN 0.219 nan 8.370 nan 0.000 0.494 367 N N 0.730 119.438 118.700 0.013 0.000 3.091 367 N HA -0.000 4.740 4.740 0.000 0.000 0.185 367 N C -1.518 174.000 175.510 0.014 0.000 1.398 367 N CA -0.391 52.665 53.050 0.010 0.000 0.938 367 N CB 0.292 38.778 38.487 -0.000 0.000 1.605 367 N HN 0.047 nan 8.380 nan 0.000 0.597 368 L N 2.042 123.285 121.223 0.034 0.000 2.315 368 L HA 0.422 4.762 4.340 0.000 0.000 0.283 368 L C -0.330 176.567 176.870 0.044 0.000 1.089 368 L CA 0.508 55.380 54.840 0.053 0.000 0.833 368 L CB 0.639 42.762 42.059 0.105 0.000 1.170 368 L HN 0.185 nan 8.230 nan 0.000 0.442 369 D N 3.999 124.417 120.400 0.030 0.000 2.412 369 D HA 0.147 4.787 4.640 0.000 0.000 0.276 369 D C 1.007 177.328 176.300 0.034 0.000 1.196 369 D CA -0.233 53.783 54.000 0.027 0.000 0.905 369 D CB 0.976 41.782 40.800 0.011 0.000 1.081 369 D HN 0.365 nan 8.370 nan 0.000 0.502 370 V N 3.288 123.238 119.914 0.061 0.000 2.282 370 V HA -0.301 3.819 4.120 0.000 0.000 0.249 370 V C 2.021 178.146 176.094 0.051 0.000 1.057 370 V CA 1.959 64.306 62.300 0.079 0.000 1.032 370 V CB -0.606 31.278 31.823 0.101 0.000 0.645 370 V HN 0.515 nan 8.190 nan 0.000 0.447 371 N N -0.369 118.354 118.700 0.039 0.000 2.120 371 N HA -0.197 4.543 4.740 0.000 0.000 0.188 371 N C 2.057 177.580 175.510 0.021 0.000 1.024 371 N CA 1.260 54.328 53.050 0.029 0.000 0.852 371 N CB -0.272 38.229 38.487 0.023 0.000 1.003 371 N HN 0.379 nan 8.380 nan 0.000 0.424 372 R N 0.640 121.150 120.500 0.016 0.000 2.103 372 R HA -0.172 4.168 4.340 0.000 0.000 0.242 372 R C 2.279 178.582 176.300 0.005 0.000 1.142 372 R CA 1.442 57.547 56.100 0.008 0.000 0.960 372 R CB -0.678 29.623 30.300 0.002 0.000 0.858 372 R HN 0.361 nan 8.270 nan 0.000 0.439 373 C N 0.197 119.500 119.300 0.004 0.000 2.453 373 C HA -0.005 4.455 4.460 0.000 0.000 0.277 373 C C 2.568 177.566 174.990 0.014 0.000 1.262 373 C CA 0.564 59.580 59.018 -0.004 0.000 1.718 373 C CB -0.874 26.854 27.740 -0.020 0.000 2.031 373 C HN 0.583 nan 8.230 nan 0.000 0.480 374 I N 0.640 121.226 120.570 0.027 0.000 2.179 374 I HA -0.199 3.971 4.170 0.000 0.000 0.242 374 I C 2.564 178.698 176.117 0.028 0.000 1.088 374 I CA 1.875 63.196 61.300 0.034 0.000 1.357 374 I CB -0.791 37.232 38.000 0.038 0.000 1.051 374 I HN 0.468 nan 8.210 nan 0.000 0.409 375 E N 1.100 121.313 120.200 0.022 0.000 2.070 375 E HA -0.259 4.091 4.350 0.000 0.000 0.197 375 E C 2.346 178.957 176.600 0.019 0.000 1.004 375 E CA 1.520 57.931 56.400 0.018 0.000 0.805 375 E CB -0.244 29.464 29.700 0.014 0.000 0.744 375 E HN 0.535 nan 8.360 nan 0.000 0.451 376 A N 1.049 123.880 122.820 0.018 0.000 1.908 376 A HA -0.175 4.145 4.320 0.000 0.000 0.218 376 A C 2.190 179.793 177.584 0.032 0.000 1.181 376 A CA 1.113 53.163 52.037 0.021 0.000 0.627 376 A CB -0.609 18.401 19.000 0.016 0.000 0.818 376 A HN 0.146 nan 8.150 nan 0.000 0.445 377 L N -0.673 120.571 121.223 0.036 0.000 2.056 377 L HA -0.178 4.162 4.340 0.000 0.000 0.207 377 L C 2.111 179.009 176.870 0.047 0.000 1.078 377 L CA 1.438 56.309 54.840 0.050 0.000 0.749 377 L CB -0.655 41.436 42.059 0.053 0.000 0.901 377 L HN 0.323 nan 8.230 nan 0.000 0.433 378 D N -0.184 120.237 120.400 0.035 0.000 2.117 378 D HA -0.222 4.418 4.640 0.000 0.000 0.197 378 D C 1.991 178.304 176.300 0.022 0.000 0.987 378 D CA 1.151 55.167 54.000 0.026 0.000 0.829 378 D CB 0.016 40.829 40.800 0.021 0.000 0.961 378 D HN 0.355 nan 8.370 nan 0.000 0.460 379 E N 0.101 120.314 120.200 0.022 0.000 2.058 379 E HA -0.196 4.154 4.350 0.000 0.000 0.194 379 E C 2.134 178.748 176.600 0.023 0.000 0.997 379 E CA 0.659 57.069 56.400 0.018 0.000 0.801 379 E CB -0.115 29.595 29.700 0.016 0.000 0.746 379 E HN 0.074 nan 8.360 nan 0.000 0.450 380 L N 0.743 121.988 121.223 0.038 0.000 2.083 380 L HA -0.092 4.248 4.340 0.000 0.000 0.209 380 L C 2.226 179.130 176.870 0.056 0.000 1.083 380 L CA 2.100 56.976 54.840 0.061 0.000 0.752 380 L CB -0.665 41.450 42.059 0.094 0.000 0.899 380 L HN 0.202 nan 8.230 nan 0.000 0.433 381 A N -1.020 121.825 122.820 0.041 0.000 1.978 381 A HA -0.195 4.125 4.320 0.000 0.000 0.220 381 A C 2.299 179.875 177.584 -0.013 0.000 1.170 381 A CA 1.790 53.835 52.037 0.014 0.000 0.636 381 A CB -0.952 18.058 19.000 0.016 0.000 0.810 381 A HN 0.647 nan 8.150 nan 0.000 0.448 382 S N -1.107 114.590 115.700 -0.006 0.000 2.605 382 S HA 0.432 4.902 4.470 0.000 0.000 0.217 382 S C 0.296 174.883 174.600 -0.021 0.000 0.958 382 S CA -0.449 57.742 58.200 -0.015 0.000 0.919 382 S CB -0.496 62.700 63.200 -0.008 0.000 0.780 382 S HN 0.333 nan 8.310 nan 0.000 0.507 383 L N 1.371 122.582 121.223 -0.021 0.000 2.334 383 L HA 0.542 4.882 4.340 0.000 0.000 0.275 383 L C 0.017 176.859 176.870 -0.046 0.000 1.036 383 L CA -0.895 53.932 54.840 -0.022 0.000 0.807 383 L CB 1.309 43.366 42.059 -0.005 0.000 1.231 383 L HN 0.094 nan 8.230 nan 0.000 0.438 384 Q N 2.230 122.004 119.800 -0.043 0.000 2.490 384 Q HA 0.289 4.629 4.340 0.000 0.000 0.226 384 Q C -1.317 174.657 176.000 -0.044 0.000 1.132 384 Q CA -0.139 55.630 55.803 -0.058 0.000 0.928 384 Q CB 0.600 29.309 28.738 -0.047 0.000 1.299 384 Q HN 0.401 nan 8.270 nan 0.000 0.528 385 V N 4.492 124.373 119.914 -0.055 0.000 2.350 385 V HA 0.371 4.491 4.120 0.000 0.000 0.276 385 V C 0.383 176.457 176.094 -0.034 0.000 1.028 385 V CA -0.494 61.804 62.300 -0.003 0.000 0.860 385 V CB 1.082 32.963 31.823 0.097 0.000 0.990 385 V HN 0.887 nan 8.190 nan 0.000 0.453 386 T N 2.153 116.702 114.554 -0.009 0.000 2.868 386 T HA 0.239 4.589 4.350 0.000 0.000 0.292 386 T C 1.296 175.994 174.700 -0.003 0.000 1.028 386 T CA -0.211 61.873 62.100 -0.028 0.000 1.059 386 T CB 0.872 69.735 68.868 -0.007 0.000 0.991 386 T HN 0.638 nan 8.240 nan 0.000 0.531 387 M N 1.335 120.900 119.600 -0.059 0.000 2.149 387 M HA -0.205 4.275 4.480 0.000 0.000 0.261 387 M C 2.352 178.742 176.300 0.150 0.000 1.064 387 M CA 1.632 56.904 55.300 -0.046 0.000 1.102 387 M CB -0.417 32.112 32.600 -0.118 0.000 1.369 387 M HN 0.758 nan 8.290 nan 0.000 0.408 388 Q N 0.168 120.031 119.800 0.105 0.000 2.084 388 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 388 Q C 1.770 177.851 176.000 0.136 0.000 0.978 388 Q CA 1.910 57.783 55.803 0.116 0.000 0.844 388 Q CB -0.931 27.851 28.738 0.073 0.000 0.898 388 Q HN 0.713 nan 8.270 nan 0.000 0.426 389 Q N 0.591 120.472 119.800 0.134 0.000 2.167 389 Q HA 0.016 4.356 4.340 0.000 0.000 0.202 389 Q C 2.165 178.329 176.000 0.274 0.000 0.970 389 Q CA 1.260 57.169 55.803 0.176 0.000 0.855 389 Q CB -0.146 28.670 28.738 0.130 0.000 0.911 389 Q HN 0.536 nan 8.270 nan 0.000 0.438 390 A N 0.671 123.660 122.820 0.281 0.000 1.969 390 A HA -0.236 4.084 4.320 0.000 0.000 0.218 390 A C 1.891 179.663 177.584 0.315 0.000 1.169 390 A CA 1.229 53.481 52.037 0.358 0.000 0.635 390 A CB -0.328 18.973 19.000 0.502 0.000 0.810 390 A HN 0.308 nan 8.150 nan 0.000 0.445 391 Q N -0.538 119.423 119.800 0.269 0.000 2.135 391 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 391 Q C 2.187 178.199 176.000 0.019 0.000 0.981 391 Q CA 1.621 57.499 55.803 0.126 0.000 0.856 391 Q CB -0.096 28.707 28.738 0.108 0.000 0.902 391 Q HN 0.468 nan 8.270 nan 0.000 0.425 392 K N 0.178 120.568 120.400 -0.017 0.000 2.057 392 K HA -0.123 4.197 4.320 0.000 0.000 0.207 392 K C 0.657 177.054 176.600 -0.339 0.000 1.049 392 K CA 1.161 57.309 56.287 -0.231 0.000 0.931 392 K CB 0.054 32.315 32.500 -0.398 0.000 0.714 392 K HN 0.430 nan 8.250 nan 0.000 0.440 393 H N 0.215 119.265 119.070 -0.033 0.000 2.655 393 H HA 0.031 4.587 4.556 0.000 0.000 0.309 393 H C 1.249 176.481 175.328 -0.159 0.000 1.180 393 H CA 0.132 56.118 56.048 -0.103 0.000 1.087 393 H CB 0.222 29.916 29.762 -0.114 0.000 1.494 393 H HN 0.184 nan 8.280 nan 0.000 0.515 394 T N 0.146 114.666 114.554 -0.057 0.000 2.759 394 T HA -0.169 4.181 4.350 0.000 0.000 0.269 394 T C 1.708 176.352 174.700 -0.093 0.000 1.042 394 T CA 1.486 63.545 62.100 -0.068 0.000 1.140 394 T CB 0.198 69.028 68.868 -0.062 0.000 0.864 394 T HN 0.506 nan 8.240 nan 0.000 0.455 395 E N 0.212 120.346 120.200 -0.109 0.000 2.110 395 E HA -0.135 4.215 4.350 0.000 0.000 0.193 395 E C 2.193 178.637 176.600 -0.260 0.000 0.988 395 E CA 1.349 57.689 56.400 -0.100 0.000 0.804 395 E CB -0.277 29.415 29.700 -0.013 0.000 0.745 395 E HN 0.563 nan 8.360 nan 0.000 0.458 396 M N 0.786 120.033 119.600 -0.587 0.000 2.132 396 M HA -0.164 4.316 4.480 0.000 0.000 0.263 396 M C 2.160 178.271 176.300 -0.315 0.000 1.065 396 M CA 1.425 56.224 55.300 -0.837 0.000 1.122 396 M CB -0.046 32.108 32.600 -0.743 0.000 1.365 396 M HN 0.071 nan 8.290 nan 0.000 0.411 397 I N -0.185 120.233 120.570 -0.253 0.000 2.151 397 I HA -0.333 3.837 4.170 0.000 0.000 0.243 397 I C 2.207 178.347 176.117 0.038 0.000 1.080 397 I CA 1.746 62.971 61.300 -0.125 0.000 1.339 397 I CB -0.911 37.039 38.000 -0.083 0.000 1.039 397 I HN 0.352 nan 8.210 nan 0.000 0.409 398 T N 0.134 114.692 114.554 0.005 0.000 2.652 398 T HA -0.205 4.145 4.350 0.000 0.000 0.267 398 T C 1.912 176.615 174.700 0.006 0.000 1.039 398 T CA 2.237 64.348 62.100 0.018 0.000 1.153 398 T CB -0.431 68.444 68.868 0.012 0.000 0.863 398 T HN 0.385 nan 8.240 nan 0.000 0.428 399 T N 2.466 117.040 114.554 0.034 0.000 2.699 399 T HA -0.041 4.309 4.350 0.000 0.000 0.268 399 T C 1.966 176.681 174.700 0.026 0.000 1.036 399 T CA 0.975 63.117 62.100 0.071 0.000 1.147 399 T CB -0.522 68.487 68.868 0.235 0.000 0.862 399 T HN 0.248 nan 8.240 nan 0.000 0.446 400 L N 0.601 121.841 121.223 0.030 0.000 1.989 400 L HA -0.159 4.181 4.340 0.000 0.000 0.211 400 L C 2.747 179.603 176.870 -0.024 0.000 1.071 400 L CA 1.626 56.497 54.840 0.052 0.000 0.749 400 L CB -0.539 41.599 42.059 0.132 0.000 0.890 400 L HN 0.240 nan 8.230 nan 0.000 0.431 401 K N 0.622 120.937 120.400 -0.141 0.000 2.074 401 K HA -0.275 4.045 4.320 0.000 0.000 0.209 401 K C 2.249 178.719 176.600 -0.216 0.000 1.048 401 K CA 1.781 57.798 56.287 -0.449 0.000 0.926 401 K CB -0.038 32.141 32.500 -0.534 0.000 0.713 401 K HN 0.130 nan 8.250 nan 0.000 0.444 402 K N 1.200 121.538 120.400 -0.102 0.000 2.002 402 K HA -0.143 4.177 4.320 0.000 0.000 0.209 402 K C 2.045 178.637 176.600 -0.014 0.000 1.048 402 K CA 1.862 58.120 56.287 -0.048 0.000 0.930 402 K CB -0.283 32.203 32.500 -0.023 0.000 0.714 402 K HN 0.424 nan 8.250 nan 0.000 0.438 403 I N -1.969 118.595 120.570 -0.010 0.000 3.444 403 I HA -0.036 4.134 4.170 0.000 0.000 0.287 403 I C 1.391 177.560 176.117 0.086 0.000 1.302 403 I CA 0.431 61.752 61.300 0.035 0.000 1.368 403 I CB -0.185 37.793 38.000 -0.037 0.000 1.048 403 I HN 0.019 nan 8.210 nan 0.000 0.487 404 R N 1.561 122.080 120.500 0.031 0.000 2.200 404 R HA -0.043 4.297 4.340 0.000 0.000 0.234 404 R C 1.557 177.892 176.300 0.059 0.000 1.127 404 R CA 1.288 57.409 56.100 0.035 0.000 0.989 404 R CB -0.194 30.090 30.300 -0.027 0.000 0.869 404 R HN 0.470 nan 8.270 nan 0.000 0.459 405 R N -0.983 119.562 120.500 0.074 0.000 2.509 405 R HA 0.088 4.428 4.340 0.000 0.000 0.300 405 R C -0.494 175.882 176.300 0.126 0.000 0.985 405 R CA -0.361 55.783 56.100 0.073 0.000 1.092 405 R CB 0.388 30.715 30.300 0.045 0.000 1.237 405 R HN -0.006 nan 8.270 nan 0.000 0.546 406 F N 2.408 122.356 119.950 -0.003 0.000 2.685 406 F HA 0.075 4.602 4.527 -0.000 0.000 0.349 406 F C 1.309 177.110 175.800 0.003 0.000 1.294 406 F CA -0.455 57.545 58.000 0.000 0.000 1.201 406 F CB 0.243 39.245 39.000 0.004 0.000 1.615 406 F HN -0.264 nan 8.300 nan 0.000 0.674 407 K N 2.348 122.616 120.400 -0.219 0.000 2.360 407 K HA -0.093 4.227 4.320 0.000 0.000 0.201 407 K C 1.849 178.240 176.600 -0.348 0.000 1.046 407 K CA 0.928 57.087 56.287 -0.212 0.000 0.940 407 K CB -0.502 31.916 32.500 -0.137 0.000 0.748 407 K HN 0.468 nan 8.250 nan 0.000 0.465 408 V N -0.484 118.988 119.914 -0.737 0.000 2.392 408 V HA -0.122 3.998 4.120 0.000 0.000 0.249 408 V C 1.047 176.913 176.094 -0.379 0.000 1.059 408 V CA 1.596 63.485 62.300 -0.686 0.000 1.051 408 V CB -0.250 30.892 31.823 -1.134 0.000 0.658 408 V HN 0.320 nan 8.190 nan 0.000 0.455 409 S N -1.090 114.430 115.700 -0.300 0.000 2.707 409 S HA 0.267 4.737 4.470 0.000 0.000 0.312 409 S C 0.661 175.276 174.600 0.025 0.000 1.116 409 S CA -0.666 57.524 58.200 -0.017 0.000 1.078 409 S CB 1.436 64.732 63.200 0.159 0.000 0.997 409 S HN 0.259 nan 8.310 nan 0.000 0.477 410 Q N 3.023 122.824 119.800 0.001 0.000 2.112 410 Q HA -0.100 4.240 4.340 0.000 0.000 0.206 410 Q C 2.033 178.059 176.000 0.044 0.000 0.987 410 Q CA 1.765 57.578 55.803 0.017 0.000 0.858 410 Q CB -0.418 28.323 28.738 0.005 0.000 0.905 410 Q HN 0.736 nan 8.270 nan 0.000 0.420 411 V N 1.042 120.986 119.914 0.050 0.000 2.295 411 V HA -0.255 3.865 4.120 0.000 0.000 0.246 411 V C 2.382 178.523 176.094 0.078 0.000 1.049 411 V CA 1.479 63.813 62.300 0.056 0.000 1.024 411 V CB -0.556 31.297 31.823 0.050 0.000 0.648 411 V HN 0.297 nan 8.190 nan 0.000 0.447 412 I N -0.748 119.890 120.570 0.113 0.000 2.208 412 I HA -0.335 3.835 4.170 0.000 0.000 0.245 412 I C 2.541 178.736 176.117 0.130 0.000 1.097 412 I CA 1.886 63.269 61.300 0.138 0.000 1.363 412 I CB -0.329 37.809 38.000 0.230 0.000 1.051 412 I HN 0.307 nan 8.210 nan 0.000 0.413 413 M N 0.031 119.710 119.600 0.132 0.000 2.067 413 M HA -0.263 4.217 4.480 0.000 0.000 0.260 413 M C 2.335 178.684 176.300 0.082 0.000 1.069 413 M CA 1.904 57.267 55.300 0.104 0.000 1.117 413 M CB -0.525 32.123 32.600 0.079 0.000 1.334 413 M HN 0.185 nan 8.290 nan 0.000 0.407 414 E N 0.615 120.857 120.200 0.069 0.000 2.038 414 E HA -0.236 4.114 4.350 0.000 0.000 0.195 414 E C 1.927 178.566 176.600 0.066 0.000 1.000 414 E CA 1.587 58.022 56.400 0.059 0.000 0.803 414 E CB 0.113 29.841 29.700 0.046 0.000 0.750 414 E HN 0.393 nan 8.360 nan 0.000 0.448 415 K N 0.027 120.468 120.400 0.068 0.000 2.025 415 K HA -0.118 4.202 4.320 0.000 0.000 0.207 415 K C 2.493 179.148 176.600 0.092 0.000 1.049 415 K CA 1.503 57.832 56.287 0.070 0.000 0.933 415 K CB -0.199 32.339 32.500 0.063 0.000 0.714 415 K HN 0.159 nan 8.250 nan 0.000 0.438 416 S N 0.440 116.199 115.700 0.099 0.000 2.382 416 S HA -0.135 4.335 4.470 0.000 0.000 0.228 416 S C 2.066 176.760 174.600 0.156 0.000 1.027 416 S CA 1.669 59.940 58.200 0.119 0.000 0.991 416 S CB -0.626 62.629 63.200 0.091 0.000 0.823 416 S HN 0.146 nan 8.310 nan 0.000 0.469 417 T N 3.028 117.661 114.554 0.130 0.000 2.643 417 T HA -0.063 4.287 4.350 0.000 0.000 0.264 417 T C 1.849 176.658 174.700 0.181 0.000 1.045 417 T CA 1.649 63.842 62.100 0.155 0.000 1.155 417 T CB -0.493 68.439 68.868 0.107 0.000 0.863 417 T HN 0.312 nan 8.240 nan 0.000 0.420 418 M N 0.835 120.506 119.600 0.119 0.000 2.073 418 M HA -0.108 4.372 4.480 0.000 0.000 0.258 418 M C 2.179 178.535 176.300 0.094 0.000 1.070 418 M CA 1.706 57.056 55.300 0.083 0.000 1.103 418 M CB -0.991 31.640 32.600 0.053 0.000 1.321 418 M HN 0.209 nan 8.290 nan 0.000 0.405 419 L N -0.125 121.180 121.223 0.138 0.000 2.046 419 L HA -0.217 4.123 4.340 0.000 0.000 0.208 419 L C 2.457 179.522 176.870 0.325 0.000 1.077 419 L CA 1.931 56.884 54.840 0.188 0.000 0.747 419 L CB -1.626 40.566 42.059 0.223 0.000 0.896 419 L HN 0.484 nan 8.230 nan 0.000 0.432 420 Y N 0.259 120.684 120.300 0.208 0.000 2.165 420 Y HA -0.289 4.261 4.550 -0.000 0.000 0.286 420 Y C 2.412 178.422 175.900 0.185 0.000 1.155 420 Y CA 1.989 60.224 58.100 0.225 0.000 1.164 420 Y CB -0.192 38.347 38.460 0.131 0.000 0.978 420 Y HN 0.310 nan 8.280 nan 0.000 0.513 421 N N 0.958 119.679 118.700 0.035 0.000 2.149 421 N HA -0.222 4.518 4.740 0.000 0.000 0.188 421 N C 1.858 177.259 175.510 -0.182 0.000 1.019 421 N CA 1.537 54.523 53.050 -0.106 0.000 0.857 421 N CB -0.461 38.036 38.487 0.016 0.000 0.997 421 N HN 0.473 nan 8.380 nan 0.000 0.426 422 K N 0.349 120.652 120.400 -0.162 0.000 2.044 422 K HA -0.150 4.170 4.320 0.000 0.000 0.210 422 K C 1.804 178.141 176.600 -0.438 0.000 1.049 422 K CA 1.274 57.371 56.287 -0.316 0.000 0.927 422 K CB -0.188 32.062 32.500 -0.416 0.000 0.713 422 K HN 0.027 nan 8.250 nan 0.000 0.443 423 F N 1.379 121.165 119.950 -0.272 0.000 2.084 423 F HA -0.091 4.436 4.527 -0.000 0.000 0.296 423 F C 2.595 178.133 175.800 -0.436 0.000 1.111 423 F CA 1.488 59.295 58.000 -0.321 0.000 1.224 423 F CB -0.520 38.406 39.000 -0.122 0.000 0.991 423 F HN 0.046 nan 8.300 nan 0.000 0.471 424 K N 0.693 120.880 120.400 -0.355 0.000 2.127 424 K HA -0.324 3.996 4.320 0.000 0.000 0.208 424 K C 1.928 178.200 176.600 -0.546 0.000 1.047 424 K CA 2.054 57.938 56.287 -0.672 0.000 0.927 424 K CB -0.430 31.646 32.500 -0.708 0.000 0.716 424 K HN 0.231 nan 8.250 nan 0.000 0.450 425 N N 0.876 119.356 118.700 -0.367 0.000 2.120 425 N HA -0.179 4.561 4.740 0.000 0.000 0.188 425 N C 1.871 177.210 175.510 -0.285 0.000 1.024 425 N CA 2.011 54.900 53.050 -0.268 0.000 0.852 425 N CB -0.184 38.172 38.487 -0.218 0.000 1.003 425 N HN 0.412 nan 8.380 nan 0.000 0.424 426 M N -2.284 117.067 119.600 -0.416 0.000 2.619 426 M HA 0.152 4.632 4.480 0.000 0.000 0.251 426 M C 0.359 176.366 176.300 -0.488 0.000 1.106 426 M CA 0.934 55.964 55.300 -0.450 0.000 1.086 426 M CB -0.122 32.165 32.600 -0.523 0.000 1.465 426 M HN -0.043 nan 8.290 nan 0.000 0.506 427 F N 0.078 119.911 119.950 -0.195 0.000 2.582 427 F HA 0.197 4.724 4.527 0.000 0.000 0.290 427 F C 1.771 177.565 175.800 -0.010 0.000 1.115 427 F CA 0.094 58.041 58.000 -0.088 0.000 1.445 427 F CB -0.430 38.518 39.000 -0.087 0.000 1.126 427 F HN 0.116 nan 8.300 nan 0.000 0.574 428 L N 0.431 121.684 121.223 0.048 0.000 2.275 428 L HA -0.057 4.283 4.340 0.000 0.000 0.215 428 L C 2.143 179.048 176.870 0.059 0.000 1.119 428 L CA 1.225 56.125 54.840 0.100 0.000 0.790 428 L CB -0.407 41.665 42.059 0.022 0.000 0.919 428 L HN 0.130 nan 8.230 nan 0.000 0.443 429 V N -3.702 116.213 119.914 0.002 0.000 3.590 429 V HA 0.406 4.526 4.120 0.000 0.000 0.265 429 V C 1.305 177.407 176.094 0.013 0.000 1.239 429 V CA 0.165 62.461 62.300 -0.008 0.000 1.117 429 V CB -1.325 30.467 31.823 -0.052 0.000 0.818 429 V HN 0.233 nan 8.190 nan 0.000 0.451 430 G N 0.725 109.551 108.800 0.044 0.000 2.391 430 G HA2 0.210 4.170 3.960 0.000 0.000 0.234 430 G HA3 0.210 4.170 3.960 0.000 0.000 0.234 430 G C 0.433 175.372 174.900 0.066 0.000 1.284 430 G CA 0.300 45.441 45.100 0.068 0.000 0.873 430 G HN 0.584 nan 8.290 nan 0.000 0.549 431 E N 1.601 121.830 120.200 0.049 0.000 2.372 431 E HA 0.095 4.445 4.350 0.000 0.000 0.201 431 E C 1.923 178.549 176.600 0.044 0.000 0.938 431 E CA 0.214 56.638 56.400 0.040 0.000 0.944 431 E CB 0.424 30.139 29.700 0.025 0.000 0.937 431 E HN 0.566 nan 8.360 nan 0.000 0.495 432 G N 1.409 110.240 108.800 0.050 0.000 2.447 432 G HA2 -0.012 3.948 3.960 0.000 0.000 0.269 432 G HA3 -0.012 3.948 3.960 0.000 0.000 0.269 432 G C -0.088 174.844 174.900 0.052 0.000 1.455 432 G CA -0.133 44.996 45.100 0.048 0.000 1.061 432 G HN -0.007 nan 8.290 nan 0.000 0.545 433 D N 0.157 120.585 120.400 0.047 0.000 2.739 433 D HA 0.285 4.925 4.640 0.000 0.000 0.335 433 D C -0.026 176.296 176.300 0.037 0.000 1.216 433 D CA -0.139 53.884 54.000 0.039 0.000 0.808 433 D CB 0.709 41.525 40.800 0.026 0.000 1.121 433 D HN 0.344 nan 8.370 nan 0.000 0.499 434 S N -1.484 114.247 115.700 0.051 0.000 2.638 434 S HA 0.389 4.859 4.470 0.000 0.000 0.298 434 S C 1.790 176.401 174.600 0.018 0.000 1.111 434 S CA -0.775 57.449 58.200 0.040 0.000 1.027 434 S CB 2.115 65.354 63.200 0.065 0.000 1.064 434 S HN -0.025 nan 8.310 nan 0.000 0.525 435 V N 0.625 120.531 119.914 -0.013 0.000 2.252 435 V HA -0.277 3.843 4.120 0.000 0.000 0.255 435 V C 2.028 178.075 176.094 -0.078 0.000 1.071 435 V CA 2.013 64.284 62.300 -0.049 0.000 1.050 435 V CB -1.690 30.095 31.823 -0.064 0.000 0.654 435 V HN 0.762 nan 8.190 nan 0.000 0.448 436 L N 0.074 121.232 121.223 -0.108 0.000 2.068 436 L HA -0.031 4.309 4.340 0.000 0.000 0.204 436 L C 2.648 179.579 176.870 0.102 0.000 1.076 436 L CA 1.883 56.621 54.840 -0.170 0.000 0.753 436 L CB -0.980 40.667 42.059 -0.687 0.000 0.910 436 L HN 0.305 nan 8.230 nan 0.000 0.439 437 E N -0.385 119.918 120.200 0.171 0.000 2.097 437 E HA -0.213 4.137 4.350 0.000 0.000 0.196 437 E C 2.221 178.919 176.600 0.164 0.000 1.000 437 E CA 1.597 58.150 56.400 0.255 0.000 0.804 437 E CB -0.202 29.617 29.700 0.199 0.000 0.740 437 E HN 0.261 nan 8.360 nan 0.000 0.454 438 V N 1.462 121.421 119.914 0.075 0.000 2.515 438 V HA -0.210 3.910 4.120 0.000 0.000 0.250 438 V C 2.248 178.334 176.094 -0.013 0.000 1.058 438 V CA 1.481 63.798 62.300 0.029 0.000 1.064 438 V CB -0.442 31.383 31.823 0.003 0.000 0.675 438 V HN 0.296 nan 8.190 nan 0.000 0.461 439 L N -2.377 118.799 121.223 -0.078 0.000 2.270 439 L HA 0.278 4.618 4.340 0.000 0.000 0.210 439 L C 0.940 177.639 176.870 -0.285 0.000 1.104 439 L CA 1.148 55.851 54.840 -0.230 0.000 0.804 439 L CB -0.661 41.170 42.059 -0.381 0.000 0.937 439 L HN 0.085 nan 8.230 nan 0.000 0.450 440 F N 0.000 119.965 119.950 0.025 0.000 2.286 440 F HA 0.000 4.527 4.527 0.000 0.000 0.279 440 F CA 0.000 58.034 58.000 0.057 0.000 1.383 440 F CB 0.000 39.068 39.000 0.113 0.000 1.145 440 F HN 0.000 nan 8.300 nan 0.000 0.574