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 3hph_1_H DATA FIRST_RESID 348 DATA SEQUENCE MDSRLQRIHA EIKNSLKIDN LDVNRCIEAL DELASLQVTM QQAQKHTEMI DATA SEQUENCE TTLKKIRRFK VSQVIMEKST MLYNKFKNMF LVGEXXSVLE VLF 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 348 M HA 0.000 nan 4.480 nan 0.000 0.227 348 M C 0.000 176.292 176.300 -0.014 0.000 1.140 348 M CA 0.000 55.300 55.300 0.000 0.000 0.988 348 M CB 0.000 32.602 32.600 0.003 0.000 1.302 349 D N 0.685 121.111 120.400 0.044 0.000 2.144 349 D HA -0.053 4.587 4.640 -0.000 0.000 0.199 349 D C 1.808 178.177 176.300 0.115 0.000 0.984 349 D CA 2.169 56.248 54.000 0.132 0.000 0.834 349 D CB 0.005 40.914 40.800 0.183 0.000 0.955 349 D HN 0.661 nan 8.370 nan 0.000 0.465 350 S N -0.596 115.144 115.700 0.066 0.000 2.496 350 S HA 0.010 4.480 4.470 -0.000 0.000 0.224 350 S C 1.891 176.510 174.600 0.032 0.000 0.996 350 S CA 0.073 58.306 58.200 0.055 0.000 0.927 350 S CB 0.246 63.469 63.200 0.040 0.000 0.774 350 S HN 0.089 nan 8.310 nan 0.000 0.524 351 R N 0.842 121.346 120.500 0.008 0.000 2.062 351 R HA 0.211 4.551 4.340 -0.000 0.000 0.229 351 R C 2.167 178.454 176.300 -0.021 0.000 1.128 351 R CA 1.248 57.345 56.100 -0.005 0.000 0.960 351 R CB -0.374 29.920 30.300 -0.010 0.000 0.855 351 R HN 0.421 nan 8.270 nan 0.000 0.432 352 L N 0.159 121.329 121.223 -0.088 0.000 2.156 352 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 352 L C 2.624 179.490 176.870 -0.007 0.000 1.095 352 L CA 1.113 55.861 54.840 -0.153 0.000 0.770 352 L CB -0.357 41.374 42.059 -0.546 0.000 0.914 352 L HN 0.337 nan 8.230 nan 0.000 0.439 353 Q N 0.002 119.852 119.800 0.084 0.000 2.124 353 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 353 Q C 2.419 178.482 176.000 0.105 0.000 0.977 353 Q CA 1.421 57.322 55.803 0.164 0.000 0.850 353 Q CB 0.100 28.930 28.738 0.154 0.000 0.901 353 Q HN 0.293 nan 8.270 nan 0.000 0.429 354 R N -0.136 120.401 120.500 0.062 0.000 2.090 354 R HA -0.035 4.304 4.340 -0.000 0.000 0.228 354 R C 2.134 178.460 176.300 0.043 0.000 1.110 354 R CA 0.932 57.055 56.100 0.040 0.000 0.973 354 R CB -0.072 30.244 30.300 0.026 0.000 0.869 354 R HN 0.329 nan 8.270 nan 0.000 0.440 355 I N -0.752 119.850 120.570 0.053 0.000 2.315 355 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 355 I C 2.409 178.588 176.117 0.104 0.000 1.117 355 I CA 1.207 62.541 61.300 0.057 0.000 1.404 355 I CB -0.357 37.668 38.000 0.042 0.000 1.071 355 I HN 0.335 nan 8.210 nan 0.000 0.419 356 H N 0.658 119.726 119.070 -0.003 0.000 2.389 356 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 356 H C 2.293 177.613 175.328 -0.013 0.000 1.081 356 H CA 1.108 57.152 56.048 -0.006 0.000 1.345 356 H CB 0.340 30.109 29.762 0.011 0.000 1.393 356 H HN 0.355 nan 8.280 nan 0.000 0.520 357 A N 1.089 123.891 122.820 -0.030 0.000 1.898 357 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 357 A C 2.233 179.779 177.584 -0.063 0.000 1.181 357 A CA 1.337 53.315 52.037 -0.099 0.000 0.620 357 A CB -0.233 18.735 19.000 -0.053 0.000 0.819 357 A HN 0.408 nan 8.150 nan 0.000 0.442 358 E N 0.141 120.329 120.200 -0.019 0.000 2.085 358 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 358 E C 1.929 178.514 176.600 -0.025 0.000 0.994 358 E CA 1.264 57.656 56.400 -0.014 0.000 0.801 358 E CB -0.439 29.264 29.700 0.005 0.000 0.743 358 E HN 0.739 nan 8.360 nan 0.000 0.453 359 I N 0.614 121.177 120.570 -0.012 0.000 2.202 359 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 359 I C 2.292 178.362 176.117 -0.078 0.000 1.091 359 I CA 1.200 62.484 61.300 -0.027 0.000 1.368 359 I CB -0.115 37.905 38.000 0.032 0.000 1.058 359 I HN 0.009 nan 8.210 nan 0.000 0.410 360 K N 0.477 120.817 120.400 -0.101 0.000 2.097 360 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 360 K C 1.897 178.437 176.600 -0.100 0.000 1.050 360 K CA 1.166 57.376 56.287 -0.130 0.000 0.938 360 K CB -0.129 32.257 32.500 -0.190 0.000 0.718 360 K HN 0.222 nan 8.250 nan 0.000 0.442 361 N N 0.370 119.022 118.700 -0.081 0.000 2.188 361 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 361 N C 1.745 177.228 175.510 -0.045 0.000 1.018 361 N CA 1.620 54.637 53.050 -0.055 0.000 0.858 361 N CB -0.215 38.246 38.487 -0.043 0.000 0.989 361 N HN 0.203 nan 8.380 nan 0.000 0.426 362 S N -0.008 115.661 115.700 -0.051 0.000 2.489 362 S HA 0.063 4.532 4.470 -0.000 0.000 0.228 362 S C 1.437 176.004 174.600 -0.056 0.000 0.995 362 S CA 0.326 58.502 58.200 -0.040 0.000 0.934 362 S CB -0.245 62.933 63.200 -0.036 0.000 0.771 362 S HN 0.224 nan 8.310 nan 0.000 0.522 363 L N 0.497 121.656 121.223 -0.107 0.000 2.791 363 L HA 0.365 4.705 4.340 -0.000 0.000 0.239 363 L C 0.054 176.899 176.870 -0.041 0.000 1.203 363 L CA -0.275 54.474 54.840 -0.151 0.000 1.002 363 L CB -0.123 41.698 42.059 -0.396 0.000 1.295 363 L HN 0.055 nan 8.230 nan 0.000 0.504 364 K N 0.766 121.159 120.400 -0.011 0.000 2.349 364 K HA 0.131 4.450 4.320 -0.000 0.000 0.288 364 K C 1.150 177.780 176.600 0.051 0.000 1.058 364 K CA -0.389 55.907 56.287 0.014 0.000 0.953 364 K CB 1.203 33.702 32.500 -0.001 0.000 0.997 364 K HN -0.017 nan 8.250 nan 0.000 0.477 365 I N 2.827 123.437 120.570 0.066 0.000 2.151 365 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 365 I C 1.600 177.748 176.117 0.052 0.000 1.080 365 I CA 1.651 62.998 61.300 0.079 0.000 1.339 365 I CB -0.920 37.118 38.000 0.064 0.000 1.039 365 I HN 0.728 nan 8.210 nan 0.000 0.409 366 D N -0.530 119.891 120.400 0.034 0.000 2.352 366 D HA -0.122 4.518 4.640 -0.000 0.000 0.232 366 D C 0.805 177.119 176.300 0.023 0.000 1.055 366 D CA 0.303 54.318 54.000 0.024 0.000 0.891 366 D CB -0.551 40.258 40.800 0.015 0.000 0.897 366 D HN 0.364 nan 8.370 nan 0.000 0.529 367 N N 0.336 119.054 118.700 0.030 0.000 2.528 367 N HA 0.047 4.787 4.740 -0.000 0.000 0.266 367 N C -0.728 174.802 175.510 0.035 0.000 1.528 367 N CA -0.268 52.797 53.050 0.025 0.000 0.959 367 N CB 0.396 38.892 38.487 0.015 0.000 1.430 367 N HN 0.052 nan 8.380 nan 0.000 0.511 368 L N 1.332 122.589 121.223 0.056 0.000 2.700 368 L HA -0.025 4.315 4.340 -0.000 0.000 0.272 368 L C 0.386 177.294 176.870 0.063 0.000 1.176 368 L CA 0.792 55.682 54.840 0.084 0.000 0.961 368 L CB 0.060 42.194 42.059 0.124 0.000 1.249 368 L HN 0.092 nan 8.230 nan 0.000 0.487 369 D N 3.452 123.881 120.400 0.048 0.000 2.458 369 D HA 0.154 4.794 4.640 -0.000 0.000 0.258 369 D C 0.803 177.126 176.300 0.038 0.000 1.134 369 D CA -0.289 53.731 54.000 0.035 0.000 0.915 369 D CB 1.503 42.313 40.800 0.017 0.000 1.028 369 D HN 0.187 nan 8.370 nan 0.000 0.508 370 V N 3.534 123.484 119.914 0.060 0.000 2.343 370 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 370 V C 2.051 178.171 176.094 0.043 0.000 1.051 370 V CA 1.342 63.684 62.300 0.070 0.000 1.036 370 V CB -0.229 31.646 31.823 0.086 0.000 0.654 370 V HN 0.521 nan 8.190 nan 0.000 0.451 371 N N 0.136 118.856 118.700 0.033 0.000 2.120 371 N HA -0.183 4.556 4.740 -0.000 0.000 0.188 371 N C 1.958 177.479 175.510 0.018 0.000 1.024 371 N CA 1.538 54.602 53.050 0.024 0.000 0.852 371 N CB -0.469 38.030 38.487 0.021 0.000 1.003 371 N HN 0.463 nan 8.380 nan 0.000 0.424 372 R N 0.645 121.154 120.500 0.014 0.000 2.091 372 R HA -0.089 4.251 4.340 -0.000 0.000 0.238 372 R C 2.496 178.798 176.300 0.004 0.000 1.136 372 R CA 1.450 57.554 56.100 0.007 0.000 0.959 372 R CB -0.712 29.590 30.300 0.003 0.000 0.856 372 R HN 0.273 nan 8.270 nan 0.000 0.437 373 C N 0.294 119.593 119.300 -0.001 0.000 2.432 373 C HA -0.050 4.410 4.460 -0.000 0.000 0.277 373 C C 2.546 177.539 174.990 0.006 0.000 1.249 373 C CA 0.770 59.782 59.018 -0.011 0.000 1.725 373 C CB -0.962 26.758 27.740 -0.034 0.000 2.028 373 C HN 0.631 nan 8.230 nan 0.000 0.477 374 I N 0.770 121.350 120.570 0.016 0.000 2.163 374 I HA -0.182 3.987 4.170 -0.000 0.000 0.243 374 I C 2.640 178.769 176.117 0.020 0.000 1.085 374 I CA 1.641 62.954 61.300 0.022 0.000 1.347 374 I CB -0.617 37.399 38.000 0.027 0.000 1.044 374 I HN 0.429 nan 8.210 nan 0.000 0.408 375 E N 0.902 121.112 120.200 0.017 0.000 2.085 375 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 375 E C 2.325 178.935 176.600 0.017 0.000 0.994 375 E CA 1.548 57.957 56.400 0.015 0.000 0.801 375 E CB -0.341 29.366 29.700 0.013 0.000 0.743 375 E HN 0.531 nan 8.360 nan 0.000 0.453 376 A N 1.187 124.018 122.820 0.017 0.000 1.908 376 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 376 A C 2.382 179.986 177.584 0.032 0.000 1.181 376 A CA 1.253 53.304 52.037 0.023 0.000 0.627 376 A CB -0.695 18.317 19.000 0.020 0.000 0.818 376 A HN 0.182 nan 8.150 nan 0.000 0.445 377 L N -0.746 120.496 121.223 0.032 0.000 2.156 377 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 377 L C 1.849 178.742 176.870 0.038 0.000 1.095 377 L CA 0.988 55.854 54.840 0.043 0.000 0.770 377 L CB -0.515 41.569 42.059 0.042 0.000 0.914 377 L HN 0.237 nan 8.230 nan 0.000 0.439 378 D N -0.029 120.387 120.400 0.027 0.000 2.123 378 D HA -0.180 4.459 4.640 -0.000 0.000 0.200 378 D C 2.075 178.387 176.300 0.019 0.000 0.976 378 D CA 0.896 54.908 54.000 0.020 0.000 0.831 378 D CB 0.027 40.836 40.800 0.016 0.000 0.974 378 D HN 0.293 nan 8.370 nan 0.000 0.469 379 E N 0.101 120.314 120.200 0.021 0.000 2.085 379 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 379 E C 2.099 178.715 176.600 0.027 0.000 0.994 379 E CA 0.457 56.869 56.400 0.020 0.000 0.801 379 E CB -0.065 29.647 29.700 0.020 0.000 0.743 379 E HN 0.078 nan 8.360 nan 0.000 0.453 380 L N 0.952 122.200 121.223 0.042 0.000 2.012 380 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 380 L C 2.252 179.153 176.870 0.051 0.000 1.073 380 L CA 2.285 57.167 54.840 0.070 0.000 0.748 380 L CB -0.802 41.323 42.059 0.110 0.000 0.891 380 L HN 0.093 nan 8.230 nan 0.000 0.431 381 A N -1.272 121.564 122.820 0.027 0.000 2.019 381 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 381 A C 2.408 179.982 177.584 -0.017 0.000 1.164 381 A CA 1.694 53.724 52.037 -0.010 0.000 0.644 381 A CB -0.937 18.058 19.000 -0.008 0.000 0.805 381 A HN 0.662 nan 8.150 nan 0.000 0.449 382 S N -0.834 114.865 115.700 -0.002 0.000 2.522 382 S HA 0.227 4.696 4.470 -0.000 0.000 0.227 382 S C 0.575 175.172 174.600 -0.005 0.000 0.986 382 S CA -0.157 58.040 58.200 -0.005 0.000 0.929 382 S CB -0.592 62.608 63.200 0.001 0.000 0.769 382 S HN 0.361 nan 8.310 nan 0.000 0.529 383 L N 1.321 122.544 121.223 0.000 0.000 2.379 383 L HA 0.420 4.760 4.340 -0.000 0.000 0.269 383 L C 0.312 177.178 176.870 -0.007 0.000 1.084 383 L CA -0.614 54.229 54.840 0.004 0.000 0.802 383 L CB 0.716 42.787 42.059 0.020 0.000 1.175 383 L HN 0.111 nan 8.230 nan 0.000 0.448 384 Q N 1.864 121.662 119.800 -0.004 0.000 2.503 384 Q HA 0.309 4.648 4.340 -0.000 0.000 0.227 384 Q C -1.124 174.884 176.000 0.014 0.000 1.109 384 Q CA -0.446 55.351 55.803 -0.009 0.000 0.922 384 Q CB 1.343 30.075 28.738 -0.011 0.000 1.249 384 Q HN 0.381 nan 8.270 nan 0.000 0.530 385 V N 2.460 122.396 119.914 0.037 0.000 2.432 385 V HA 0.198 4.317 4.120 -0.000 0.000 0.275 385 V C 0.799 176.947 176.094 0.090 0.000 1.043 385 V CA -0.620 61.739 62.300 0.098 0.000 0.925 385 V CB 0.897 32.864 31.823 0.240 0.000 0.985 385 V HN 0.717 nan 8.190 nan 0.000 0.466 386 T N 1.955 116.547 114.554 0.063 0.000 2.882 386 T HA 0.306 4.656 4.350 -0.000 0.000 0.287 386 T C 1.076 175.796 174.700 0.033 0.000 1.014 386 T CA -0.522 61.596 62.100 0.029 0.000 1.049 386 T CB 1.055 69.924 68.868 0.002 0.000 1.001 386 T HN 0.554 nan 8.240 nan 0.000 0.525 387 M N 0.530 120.093 119.600 -0.061 0.000 2.374 387 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 387 M C 2.281 178.478 176.300 -0.171 0.000 1.067 387 M CA 1.464 56.626 55.300 -0.230 0.000 1.103 387 M CB -0.329 32.014 32.600 -0.428 0.000 1.402 387 M HN 0.787 nan 8.290 nan 0.000 0.444 388 Q N -0.487 119.267 119.800 -0.076 0.000 2.083 388 Q HA -0.198 4.142 4.340 -0.000 0.000 0.198 388 Q C 1.939 177.962 176.000 0.039 0.000 0.969 388 Q CA 1.392 57.179 55.803 -0.027 0.000 0.838 388 Q CB -0.080 28.647 28.738 -0.019 0.000 0.900 388 Q HN 0.610 nan 8.270 nan 0.000 0.436 389 Q N 0.009 119.845 119.800 0.058 0.000 2.119 389 Q HA -0.099 4.241 4.340 -0.000 0.000 0.201 389 Q C 1.912 178.022 176.000 0.182 0.000 0.972 389 Q CA 1.288 57.153 55.803 0.104 0.000 0.847 389 Q CB -0.075 28.705 28.738 0.069 0.000 0.903 389 Q HN 0.347 nan 8.270 nan 0.000 0.433 390 A N 0.141 123.075 122.820 0.189 0.000 2.119 390 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 390 A C 1.883 179.664 177.584 0.329 0.000 1.153 390 A CA 0.906 53.103 52.037 0.267 0.000 0.692 390 A CB -0.241 19.010 19.000 0.417 0.000 0.799 390 A HN 0.208 nan 8.150 nan 0.000 0.458 391 Q N 0.636 120.583 119.800 0.245 0.000 2.077 391 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 391 Q C 0.912 176.982 176.000 0.117 0.000 0.989 391 Q CA 1.753 57.676 55.803 0.200 0.000 0.853 391 Q CB -0.091 28.698 28.738 0.084 0.000 0.907 391 Q HN 0.359 nan 8.270 nan 0.000 0.418 392 K N -0.239 120.191 120.400 0.049 0.000 2.500 392 K HA 0.099 4.419 4.320 -0.000 0.000 0.206 392 K C -0.118 176.216 176.600 -0.444 0.000 1.034 392 K CA 0.153 56.343 56.287 -0.162 0.000 1.179 392 K CB 0.285 32.659 32.500 -0.209 0.000 0.884 392 K HN 0.383 nan 8.250 nan 0.000 0.493 393 H N -0.558 118.491 119.070 -0.035 0.000 2.750 393 H HA 0.068 4.624 4.556 -0.000 0.000 0.252 393 H C 0.938 176.142 175.328 -0.207 0.000 1.176 393 H CA 0.240 56.220 56.048 -0.113 0.000 0.987 393 H CB 0.598 30.286 29.762 -0.124 0.000 1.810 393 H HN 0.132 nan 8.280 nan 0.000 0.630 394 T N -1.764 112.727 114.554 -0.104 0.000 2.977 394 T HA -0.162 4.188 4.350 -0.000 0.000 0.271 394 T C 1.771 176.363 174.700 -0.179 0.000 1.105 394 T CA 1.321 63.312 62.100 -0.181 0.000 1.116 394 T CB 0.397 69.181 68.868 -0.140 0.000 0.878 394 T HN 0.168 nan 8.240 nan 0.000 0.509 395 E N 1.060 121.170 120.200 -0.151 0.000 2.031 395 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 395 E C 2.158 178.556 176.600 -0.336 0.000 0.994 395 E CA 1.251 57.571 56.400 -0.134 0.000 0.800 395 E CB -0.442 29.249 29.700 -0.015 0.000 0.752 395 E HN 0.568 nan 8.360 nan 0.000 0.447 396 M N -0.079 119.145 119.600 -0.627 0.000 2.082 396 M HA -0.211 4.269 4.480 -0.000 0.000 0.258 396 M C 1.992 178.031 176.300 -0.436 0.000 1.069 396 M CA 1.709 56.464 55.300 -0.908 0.000 1.102 396 M CB -0.188 32.035 32.600 -0.627 0.000 1.336 396 M HN 0.204 nan 8.290 nan 0.000 0.404 397 I N -0.252 120.098 120.570 -0.367 0.000 2.264 397 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 397 I C 2.120 178.182 176.117 -0.091 0.000 1.111 397 I CA 1.514 62.662 61.300 -0.253 0.000 1.382 397 I CB -0.504 37.263 38.000 -0.388 0.000 1.060 397 I HN 0.368 nan 8.210 nan 0.000 0.418 398 T N -0.171 114.306 114.554 -0.129 0.000 2.788 398 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 398 T C 1.909 176.558 174.700 -0.085 0.000 1.044 398 T CA 1.961 64.007 62.100 -0.090 0.000 1.139 398 T CB -0.289 68.536 68.868 -0.072 0.000 0.867 398 T HN 0.377 nan 8.240 nan 0.000 0.454 399 T N 2.589 117.099 114.554 -0.072 0.000 2.708 399 T HA 0.009 4.359 4.350 -0.000 0.000 0.266 399 T C 1.992 176.662 174.700 -0.050 0.000 1.037 399 T CA 0.924 63.014 62.100 -0.016 0.000 1.146 399 T CB -0.530 68.409 68.868 0.118 0.000 0.865 399 T HN 0.258 nan 8.240 nan 0.000 0.435 400 L N 0.810 122.003 121.223 -0.049 0.000 2.043 400 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 400 L C 2.689 179.492 176.870 -0.111 0.000 1.075 400 L CA 1.609 56.441 54.840 -0.012 0.000 0.752 400 L CB -0.554 41.567 42.059 0.104 0.000 0.891 400 L HN 0.246 nan 8.230 nan 0.000 0.432 401 K N 0.684 120.932 120.400 -0.253 0.000 2.009 401 K HA -0.269 4.051 4.320 -0.000 0.000 0.210 401 K C 2.308 178.749 176.600 -0.266 0.000 1.049 401 K CA 1.757 57.729 56.287 -0.525 0.000 0.929 401 K CB -0.110 32.038 32.500 -0.586 0.000 0.714 401 K HN 0.108 nan 8.250 nan 0.000 0.440 402 K N 1.303 121.612 120.400 -0.151 0.000 2.063 402 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 402 K C 1.886 178.464 176.600 -0.036 0.000 1.048 402 K CA 1.900 58.140 56.287 -0.078 0.000 0.928 402 K CB -0.283 32.190 32.500 -0.046 0.000 0.713 402 K HN 0.495 nan 8.250 nan 0.000 0.442 403 I N -2.098 118.447 120.570 -0.041 0.000 3.749 403 I HA 0.054 4.224 4.170 -0.000 0.000 0.314 403 I C 1.129 177.283 176.117 0.060 0.000 1.267 403 I CA 0.001 61.310 61.300 0.016 0.000 1.169 403 I CB -0.039 37.910 38.000 -0.086 0.000 1.009 403 I HN -0.047 nan 8.210 nan 0.000 0.444 404 R N 1.453 121.956 120.500 0.005 0.000 2.189 404 R HA 0.085 4.425 4.340 -0.000 0.000 0.223 404 R C 1.406 177.732 176.300 0.042 0.000 1.092 404 R CA 0.868 56.976 56.100 0.014 0.000 0.989 404 R CB -0.081 30.194 30.300 -0.041 0.000 0.876 404 R HN 0.394 nan 8.270 nan 0.000 0.457 405 R N -0.273 120.260 120.500 0.055 0.000 2.546 405 R HA 0.096 4.436 4.340 -0.000 0.000 0.320 405 R C -0.416 175.943 176.300 0.099 0.000 1.021 405 R CA -0.246 55.886 56.100 0.054 0.000 1.088 405 R CB 0.085 30.398 30.300 0.022 0.000 1.278 405 R HN 0.062 nan 8.270 nan 0.000 0.557 406 F N 3.454 123.393 119.950 -0.018 0.000 2.613 406 F HA 0.072 4.599 4.527 -0.000 0.000 0.341 406 F C 1.218 177.013 175.800 -0.007 0.000 1.288 406 F CA -0.215 57.778 58.000 -0.011 0.000 1.103 406 F CB 0.439 39.434 39.000 -0.008 0.000 1.423 406 F HN -0.264 nan 8.300 nan 0.000 0.651 407 K N 3.022 123.262 120.400 -0.266 0.000 2.515 407 K HA -0.033 4.287 4.320 -0.000 0.000 0.196 407 K C 1.814 178.251 176.600 -0.271 0.000 1.038 407 K CA 0.539 56.706 56.287 -0.200 0.000 0.967 407 K CB -0.071 32.341 32.500 -0.147 0.000 0.780 407 K HN 0.471 nan 8.250 nan 0.000 0.483 408 V N 0.140 119.721 119.914 -0.554 0.000 3.041 408 V HA -0.057 4.062 4.120 -0.000 0.000 0.260 408 V C 0.969 176.960 176.094 -0.172 0.000 1.105 408 V CA 0.715 62.749 62.300 -0.443 0.000 1.125 408 V CB 0.018 31.407 31.823 -0.723 0.000 0.730 408 V HN 0.128 nan 8.190 nan 0.000 0.479 409 S N -0.808 114.861 115.700 -0.052 0.000 2.776 409 S HA 0.284 4.753 4.470 -0.000 0.000 0.284 409 S C 0.657 175.302 174.600 0.074 0.000 1.160 409 S CA -0.678 57.565 58.200 0.071 0.000 1.051 409 S CB 1.552 64.859 63.200 0.177 0.000 1.037 409 S HN 0.211 nan 8.310 nan 0.000 0.485 410 Q N 2.851 122.673 119.800 0.037 0.000 2.112 410 Q HA -0.100 4.240 4.340 -0.000 0.000 0.206 410 Q C 2.084 178.113 176.000 0.048 0.000 0.987 410 Q CA 1.805 57.628 55.803 0.033 0.000 0.858 410 Q CB -0.492 28.257 28.738 0.018 0.000 0.905 410 Q HN 0.716 nan 8.270 nan 0.000 0.420 411 V N 0.947 120.892 119.914 0.051 0.000 2.358 411 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 411 V C 2.353 178.484 176.094 0.062 0.000 1.047 411 V CA 1.286 63.615 62.300 0.049 0.000 1.035 411 V CB -0.531 31.318 31.823 0.043 0.000 0.658 411 V HN 0.247 nan 8.190 nan 0.000 0.452 412 I N -0.651 119.972 120.570 0.088 0.000 2.226 412 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 412 I C 2.500 178.672 176.117 0.093 0.000 1.100 412 I CA 1.817 63.174 61.300 0.095 0.000 1.374 412 I CB -0.236 37.849 38.000 0.142 0.000 1.057 412 I HN 0.274 nan 8.210 nan 0.000 0.413 413 M N -0.393 119.271 119.600 0.105 0.000 2.229 413 M HA -0.217 4.263 4.480 -0.000 0.000 0.264 413 M C 2.256 178.593 176.300 0.061 0.000 1.063 413 M CA 1.593 56.944 55.300 0.085 0.000 1.114 413 M CB -0.306 32.339 32.600 0.075 0.000 1.387 413 M HN 0.219 nan 8.290 nan 0.000 0.420 414 E N 0.543 120.775 120.200 0.054 0.000 2.076 414 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 414 E C 1.767 178.395 176.600 0.047 0.000 0.979 414 E CA 0.933 57.360 56.400 0.045 0.000 0.807 414 E CB 0.246 29.967 29.700 0.036 0.000 0.761 414 E HN 0.448 nan 8.360 nan 0.000 0.454 415 K N 0.134 120.563 120.400 0.048 0.000 2.116 415 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 415 K C 2.361 179.000 176.600 0.065 0.000 1.052 415 K CA 0.732 57.048 56.287 0.048 0.000 0.952 415 K CB -0.003 32.523 32.500 0.042 0.000 0.729 415 K HN -0.049 nan 8.250 nan 0.000 0.446 416 S N 0.940 116.681 115.700 0.069 0.000 2.359 416 S HA -0.180 4.290 4.470 -0.000 0.000 0.222 416 S C 2.072 176.742 174.600 0.117 0.000 1.038 416 S CA 2.064 60.315 58.200 0.084 0.000 1.051 416 S CB -0.496 62.737 63.200 0.055 0.000 0.944 416 S HN 0.352 nan 8.310 nan 0.000 0.433 417 T N 2.866 117.476 114.554 0.094 0.000 2.665 417 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 417 T C 1.814 176.591 174.700 0.127 0.000 1.035 417 T CA 1.559 63.729 62.100 0.116 0.000 1.151 417 T CB -0.383 68.531 68.868 0.076 0.000 0.862 417 T HN 0.271 nan 8.240 nan 0.000 0.438 418 M N 0.808 120.457 119.600 0.080 0.000 2.065 418 M HA -0.066 4.414 4.480 -0.000 0.000 0.259 418 M C 2.176 178.501 176.300 0.042 0.000 1.069 418 M CA 1.764 57.092 55.300 0.047 0.000 1.110 418 M CB -0.883 31.732 32.600 0.025 0.000 1.328 418 M HN 0.280 nan 8.290 nan 0.000 0.405 419 L N -0.984 120.284 121.223 0.075 0.000 2.046 419 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 419 L C 2.614 179.596 176.870 0.186 0.000 1.077 419 L CA 1.632 56.520 54.840 0.080 0.000 0.747 419 L CB -0.947 41.204 42.059 0.155 0.000 0.896 419 L HN 0.344 nan 8.230 nan 0.000 0.432 420 Y N 1.002 121.380 120.300 0.129 0.000 2.145 420 Y HA -0.265 4.284 4.550 -0.000 0.000 0.286 420 Y C 2.509 178.472 175.900 0.105 0.000 1.145 420 Y CA 1.678 59.870 58.100 0.152 0.000 1.148 420 Y CB -0.114 38.391 38.460 0.075 0.000 0.981 420 Y HN 0.219 nan 8.280 nan 0.000 0.507 421 N N 1.023 119.743 118.700 0.033 0.000 2.094 421 N HA -0.244 4.496 4.740 -0.000 0.000 0.191 421 N C 1.808 177.248 175.510 -0.117 0.000 1.023 421 N CA 1.778 54.782 53.050 -0.075 0.000 0.857 421 N CB -0.517 37.982 38.487 0.019 0.000 1.013 421 N HN 0.484 nan 8.380 nan 0.000 0.426 422 K N 0.075 120.404 120.400 -0.118 0.000 2.009 422 K HA -0.110 4.210 4.320 -0.000 0.000 0.210 422 K C 1.746 178.229 176.600 -0.195 0.000 1.049 422 K CA 1.191 57.358 56.287 -0.200 0.000 0.929 422 K CB -0.219 32.085 32.500 -0.327 0.000 0.714 422 K HN -0.025 nan 8.250 nan 0.000 0.440 423 F N 1.500 121.405 119.950 -0.075 0.000 2.146 423 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 423 F C 2.473 178.211 175.800 -0.103 0.000 1.096 423 F CA 1.496 59.471 58.000 -0.042 0.000 1.275 423 F CB -0.549 38.386 39.000 -0.108 0.000 1.008 423 F HN 0.097 nan 8.300 nan 0.000 0.480 424 K N 0.686 120.978 120.400 -0.181 0.000 2.044 424 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 424 K C 1.819 178.399 176.600 -0.033 0.000 1.049 424 K CA 1.956 58.077 56.287 -0.276 0.000 0.927 424 K CB -0.341 31.852 32.500 -0.512 0.000 0.713 424 K HN 0.074 nan 8.250 nan 0.000 0.443 425 N N 0.117 118.800 118.700 -0.027 0.000 2.216 425 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 425 N C 1.730 177.272 175.510 0.054 0.000 1.017 425 N CA 1.394 54.448 53.050 0.008 0.000 0.861 425 N CB -0.198 38.276 38.487 -0.022 0.000 0.986 425 N HN 0.333 nan 8.380 nan 0.000 0.428 426 M N -0.125 119.528 119.600 0.088 0.000 2.065 426 M HA -0.166 4.314 4.480 -0.000 0.000 0.259 426 M C 1.536 177.899 176.300 0.105 0.000 1.069 426 M CA 1.667 57.023 55.300 0.094 0.000 1.110 426 M CB -0.195 32.492 32.600 0.146 0.000 1.328 426 M HN -0.019 nan 8.290 nan 0.000 0.405 427 F N -0.215 119.744 119.950 0.015 0.000 2.293 427 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 427 F C 1.654 177.453 175.800 -0.001 0.000 1.086 427 F CA 0.494 58.501 58.000 0.012 0.000 1.375 427 F CB -0.057 38.949 39.000 0.010 0.000 1.045 427 F HN 0.151 nan 8.300 nan 0.000 0.516 428 L N -0.212 121.112 121.223 0.168 0.000 2.715 428 L HA 0.178 4.517 4.340 -0.000 0.000 0.238 428 L C 0.140 177.039 176.870 0.047 0.000 1.212 428 L CA 0.551 55.444 54.840 0.088 0.000 1.017 428 L CB -0.056 42.037 42.059 0.055 0.000 1.269 428 L HN -0.118 nan 8.230 nan 0.000 0.452 429 V N -0.363 119.570 119.914 0.031 0.000 3.426 429 V HA 0.288 4.408 4.120 -0.000 0.000 0.461 429 V C 0.941 177.022 176.094 -0.021 0.000 1.576 429 V CA -0.091 62.212 62.300 0.005 0.000 1.732 429 V CB 0.686 32.510 31.823 0.001 0.000 1.199 429 V HN 0.342 nan 8.190 nan 0.000 0.603 430 G N 1.533 110.318 108.800 -0.026 0.000 2.272 430 G HA2 0.399 4.359 3.960 -0.000 0.000 0.274 430 G HA3 0.399 4.359 3.960 -0.000 0.000 0.274 430 G C 0.529 175.396 174.900 -0.054 0.000 1.136 430 G CA 0.892 45.953 45.100 -0.065 0.000 1.098 430 G HN 0.743 nan 8.290 nan 0.000 0.425 435 V N 1.425 121.370 119.914 0.052 0.000 2.323 435 V HA -0.075 4.045 4.120 -0.000 0.000 0.244 435 V C 2.488 178.646 176.094 0.108 0.000 1.041 435 V CA 1.862 64.200 62.300 0.063 0.000 1.025 435 V CB -1.025 30.839 31.823 0.067 0.000 0.656 435 V HN 0.843 nan 8.190 nan 0.000 0.451 436 L N 0.549 121.857 121.223 0.142 0.000 2.189 436 L HA -0.227 4.113 4.340 -0.000 0.000 0.214 436 L C 2.329 179.316 176.870 0.194 0.000 1.097 436 L CA 2.308 57.280 54.840 0.219 0.000 0.764 436 L CB -0.580 41.554 42.059 0.126 0.000 0.900 436 L HN 0.487 nan 8.230 nan 0.000 0.436 437 E N -1.098 119.167 120.200 0.109 0.000 2.112 437 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 437 E C 2.021 178.652 176.600 0.052 0.000 0.979 437 E CA 1.257 57.702 56.400 0.075 0.000 0.814 437 E CB 0.056 29.783 29.700 0.046 0.000 0.762 437 E HN 0.447 nan 8.360 nan 0.000 0.460 438 V N 1.187 121.121 119.914 0.034 0.000 2.270 438 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 438 V C 2.139 178.201 176.094 -0.054 0.000 1.043 438 V CA 1.854 64.150 62.300 -0.006 0.000 1.014 438 V CB -0.373 31.444 31.823 -0.010 0.000 0.645 438 V HN 0.377 nan 8.190 nan 0.000 0.447 439 L N -4.157 116.999 121.223 -0.112 0.000 2.766 439 L HA 0.544 4.883 4.340 -0.000 0.000 0.242 439 L C 0.135 176.659 176.870 -0.576 0.000 1.136 439 L CA 0.486 55.136 54.840 -0.317 0.000 0.933 439 L CB -0.246 41.578 42.059 -0.391 0.000 1.241 439 L HN 0.061 nan 8.230 nan 0.000 0.522 440 F N 0.000 119.954 119.950 0.006 0.000 2.286 440 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 440 F CA 0.000 58.004 58.000 0.007 0.000 1.383 440 F CB 0.000 39.005 39.000 0.009 0.000 1.145 440 F HN 0.000 nan 8.300 nan 0.000 0.574