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 1gk4_1_F DATA FIRST_RESID 333 DATA SEQUENCE LKGTNESLER QMREMEENFA VEAANYQDTI GRLQDEIQNM KEEMARHLRE DATA SEQUENCE YQDLLNVKMA LDIEIATYRK LLEG 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 333 L HA 0.000 nan 4.340 nan 0.000 0.000 333 L C 0.000 176.869 176.870 -0.002 0.000 0.000 333 L CA 0.000 54.839 54.840 -0.001 0.000 0.000 333 L CB 0.000 42.058 42.059 -0.001 0.000 0.000 334 K N 0.008 120.407 120.400 -0.002 0.000 2.577 334 K HA 0.412 4.732 4.320 0.000 0.000 0.210 334 K C 0.823 177.422 176.600 -0.002 0.000 1.048 334 K CA 0.558 56.844 56.287 -0.002 0.000 1.188 334 K CB 0.141 32.641 32.500 -0.001 0.000 0.910 334 K HN 0.588 nan 8.250 nan 0.000 0.483 335 G N 0.883 109.682 108.800 -0.003 0.000 2.464 335 G HA2 -0.145 3.815 3.960 0.000 0.000 0.217 335 G HA3 -0.145 3.815 3.960 0.000 0.000 0.217 335 G C 1.041 175.938 174.900 -0.004 0.000 1.138 335 G CA 0.364 45.462 45.100 -0.003 0.000 0.793 335 G HN 0.367 nan 8.290 nan 0.000 0.539 336 T N 0.884 115.435 114.554 -0.004 0.000 3.541 336 T HA 0.006 4.356 4.350 0.000 0.000 0.255 336 T C 1.568 176.264 174.700 -0.006 0.000 1.158 336 T CA 0.162 62.258 62.100 -0.005 0.000 1.000 336 T CB -0.385 68.480 68.868 -0.005 0.000 1.008 336 T HN 0.413 nan 8.240 nan 0.000 0.568 337 N N 0.731 119.428 118.700 -0.005 0.000 2.457 337 N HA -0.048 4.692 4.740 0.000 0.000 0.180 337 N C 1.823 177.328 175.510 -0.008 0.000 1.050 337 N CA 0.398 53.444 53.050 -0.006 0.000 0.906 337 N CB 0.192 38.676 38.487 -0.005 0.000 0.968 337 N HN 0.558 nan 8.380 nan 0.000 0.445 338 E N 0.095 120.290 120.200 -0.008 0.000 2.072 338 E HA -0.131 4.219 4.350 0.000 0.000 0.191 338 E C 1.782 178.374 176.600 -0.012 0.000 0.985 338 E CA 0.716 57.109 56.400 -0.010 0.000 0.801 338 E CB -0.046 29.648 29.700 -0.009 0.000 0.750 338 E HN 0.125 nan 8.360 nan 0.000 0.452 339 S N 0.566 116.259 115.700 -0.011 0.000 2.383 339 S HA -0.067 4.403 4.470 0.000 0.000 0.227 339 S C 1.969 176.560 174.600 -0.015 0.000 1.026 339 S CA 0.655 58.847 58.200 -0.013 0.000 0.981 339 S CB -0.070 63.124 63.200 -0.010 0.000 0.818 339 S HN 0.153 nan 8.310 nan 0.000 0.472 340 L N 0.928 122.143 121.223 -0.014 0.000 2.217 340 L HA 0.027 4.367 4.340 0.000 0.000 0.211 340 L C 2.745 179.603 176.870 -0.021 0.000 1.107 340 L CA 0.830 55.661 54.840 -0.015 0.000 0.783 340 L CB -0.425 41.628 42.059 -0.010 0.000 0.919 340 L HN 0.255 nan 8.230 nan 0.000 0.442 341 E N 0.599 120.787 120.200 -0.019 0.000 2.106 341 E HA -0.216 4.134 4.350 0.000 0.000 0.192 341 E C 2.193 178.775 176.600 -0.031 0.000 0.984 341 E CA 1.119 57.506 56.400 -0.022 0.000 0.806 341 E CB -0.065 29.625 29.700 -0.017 0.000 0.750 341 E HN 0.524 nan 8.360 nan 0.000 0.458 342 R N 0.860 121.343 120.500 -0.029 0.000 2.066 342 R HA -0.096 4.244 4.340 0.000 0.000 0.232 342 R C 2.150 178.422 176.300 -0.046 0.000 1.131 342 R CA 1.373 57.453 56.100 -0.033 0.000 0.955 342 R CB -0.431 29.853 30.300 -0.026 0.000 0.851 342 R HN 0.091 nan 8.270 nan 0.000 0.432 343 Q N 0.431 120.206 119.800 -0.042 0.000 2.045 343 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 343 Q C 2.277 178.231 176.000 -0.077 0.000 0.991 343 Q CA 2.352 58.124 55.803 -0.051 0.000 0.851 343 Q CB -0.147 28.569 28.738 -0.036 0.000 0.911 343 Q HN 0.433 nan 8.270 nan 0.000 0.418 344 M N 0.508 120.068 119.600 -0.068 0.000 2.149 344 M HA -0.230 4.250 4.480 0.000 0.000 0.261 344 M C 2.155 178.381 176.300 -0.123 0.000 1.064 344 M CA 1.679 56.928 55.300 -0.086 0.000 1.102 344 M CB -0.034 32.535 32.600 -0.052 0.000 1.369 344 M HN 0.099 nan 8.290 nan 0.000 0.408 345 R N -0.613 119.829 120.500 -0.097 0.000 2.161 345 R HA -0.044 4.296 4.340 0.000 0.000 0.213 345 R C 1.418 177.641 176.300 -0.128 0.000 1.055 345 R CA 1.353 57.392 56.100 -0.101 0.000 0.996 345 R CB -0.573 29.689 30.300 -0.063 0.000 0.901 345 R HN 0.434 nan 8.270 nan 0.000 0.456 346 E N 0.876 121.004 120.200 -0.120 0.000 2.150 346 E HA -0.118 4.232 4.350 0.000 0.000 0.193 346 E C 2.033 178.514 176.600 -0.199 0.000 0.985 346 E CA 1.371 57.699 56.400 -0.120 0.000 0.814 346 E CB -0.087 29.562 29.700 -0.084 0.000 0.752 346 E HN 0.381 nan 8.360 nan 0.000 0.466 347 M N 0.563 119.990 119.600 -0.288 0.000 2.086 347 M HA -0.185 4.295 4.480 0.000 0.000 0.261 347 M C 2.098 177.832 176.300 -0.944 0.000 1.067 347 M CA 1.524 56.491 55.300 -0.555 0.000 1.116 347 M CB -0.124 32.146 32.600 -0.551 0.000 1.348 347 M HN 0.056 nan 8.290 nan 0.000 0.407 348 E N 0.101 119.903 120.200 -0.663 0.000 2.058 348 E HA -0.234 4.116 4.350 0.000 0.000 0.194 348 E C 1.861 178.333 176.600 -0.214 0.000 0.997 348 E CA 1.503 57.633 56.400 -0.450 0.000 0.801 348 E CB -0.176 29.415 29.700 -0.182 0.000 0.746 348 E HN 0.575 nan 8.360 nan 0.000 0.450 349 E N 0.654 120.756 120.200 -0.164 0.000 2.051 349 E HA -0.169 4.181 4.350 0.000 0.000 0.192 349 E C 1.878 178.457 176.600 -0.035 0.000 0.991 349 E CA 1.018 57.376 56.400 -0.069 0.000 0.799 349 E CB -0.193 29.470 29.700 -0.062 0.000 0.748 349 E HN 0.303 nan 8.360 nan 0.000 0.449 350 N N -0.093 118.563 118.700 -0.073 0.000 2.166 350 N HA -0.140 4.600 4.740 0.000 0.000 0.186 350 N C 1.603 177.213 175.510 0.166 0.000 1.019 350 N CA 0.578 53.637 53.050 0.015 0.000 0.856 350 N CB -0.088 38.398 38.487 -0.002 0.000 0.993 350 N HN 0.034 nan 8.380 nan 0.000 0.426 351 F N 1.716 121.674 119.950 0.013 0.000 2.075 351 F HA -0.086 4.441 4.527 0.000 0.000 0.297 351 F C 2.649 178.465 175.800 0.028 0.000 1.113 351 F CA 0.552 58.569 58.000 0.028 0.000 1.218 351 F CB -1.348 37.671 39.000 0.032 0.000 0.984 351 F HN -0.001 nan 8.300 nan 0.000 0.472 352 A N 0.288 123.247 122.820 0.231 0.000 1.903 352 A HA -0.201 4.119 4.320 0.000 0.000 0.219 352 A C 2.518 180.151 177.584 0.082 0.000 1.191 352 A CA 2.433 54.547 52.037 0.128 0.000 0.638 352 A CB -1.349 17.698 19.000 0.079 0.000 0.823 352 A HN 0.190 nan 8.150 nan 0.000 0.451 353 V N 0.241 120.191 119.914 0.059 0.000 2.287 353 V HA -0.271 3.849 4.120 0.000 0.000 0.248 353 V C 2.648 178.734 176.094 -0.014 0.000 1.053 353 V CA 2.309 64.619 62.300 0.017 0.000 1.027 353 V CB -0.775 31.051 31.823 0.005 0.000 0.646 353 V HN 0.553 nan 8.190 nan 0.000 0.447 354 E N 0.313 120.513 120.200 0.000 0.000 2.038 354 E HA -0.230 4.120 4.350 0.000 0.000 0.195 354 E C 2.399 178.956 176.600 -0.072 0.000 1.000 354 E CA 1.675 58.008 56.400 -0.112 0.000 0.803 354 E CB -0.741 28.959 29.700 -0.000 0.000 0.750 354 E HN 0.572 nan 8.360 nan 0.000 0.448 355 A N 1.646 124.539 122.820 0.122 0.000 1.883 355 A HA -0.175 4.145 4.320 0.000 0.000 0.217 355 A C 2.459 180.118 177.584 0.126 0.000 1.186 355 A CA 2.581 54.736 52.037 0.197 0.000 0.624 355 A CB -0.752 18.333 19.000 0.142 0.000 0.822 355 A HN 0.291 nan 8.150 nan 0.000 0.444 356 A N 0.260 123.115 122.820 0.059 0.000 1.883 356 A HA -0.227 4.094 4.320 0.000 0.000 0.217 356 A C 1.949 179.542 177.584 0.014 0.000 1.186 356 A CA 1.798 53.856 52.037 0.036 0.000 0.624 356 A CB -0.716 18.295 19.000 0.018 0.000 0.822 356 A HN 0.582 nan 8.150 nan 0.000 0.444 357 N N -1.117 117.553 118.700 -0.050 0.000 2.149 357 N HA -0.174 4.566 4.740 0.000 0.000 0.188 357 N C 1.555 177.034 175.510 -0.052 0.000 1.019 357 N CA 1.655 54.648 53.050 -0.095 0.000 0.857 357 N CB -0.547 37.820 38.487 -0.200 0.000 0.997 357 N HN 0.607 nan 8.380 nan 0.000 0.426 358 Y N 1.772 122.075 120.300 0.006 0.000 2.200 358 Y HA -0.085 4.465 4.550 0.000 0.000 0.290 358 Y C 2.531 178.431 175.900 0.000 0.000 1.137 358 Y CA 0.948 59.048 58.100 0.000 0.000 1.163 358 Y CB -0.540 37.917 38.460 -0.005 0.000 0.988 358 Y HN 0.138 nan 8.280 nan 0.000 0.518 359 Q N -0.250 119.650 119.800 0.168 0.000 2.167 359 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 359 Q C 1.622 177.660 176.000 0.063 0.000 0.970 359 Q CA 1.470 57.329 55.803 0.093 0.000 0.855 359 Q CB -0.082 28.698 28.738 0.071 0.000 0.911 359 Q HN 0.423 nan 8.270 nan 0.000 0.438 360 D N -0.357 120.075 120.400 0.053 0.000 2.097 360 D HA -0.115 4.525 4.640 0.000 0.000 0.195 360 D C 1.829 178.151 176.300 0.037 0.000 0.989 360 D CA 1.498 55.518 54.000 0.033 0.000 0.827 360 D CB -0.314 40.496 40.800 0.016 0.000 0.966 360 D HN 0.172 nan 8.370 nan 0.000 0.456 361 T N 1.176 115.761 114.554 0.052 0.000 2.708 361 T HA -0.070 4.280 4.350 0.000 0.000 0.266 361 T C 2.250 176.980 174.700 0.050 0.000 1.037 361 T CA 0.573 62.705 62.100 0.053 0.000 1.146 361 T CB -0.227 68.689 68.868 0.081 0.000 0.865 361 T HN 0.141 nan 8.240 nan 0.000 0.435 362 I N 1.181 121.787 120.570 0.061 0.000 2.163 362 I HA -0.139 4.032 4.170 0.000 0.000 0.243 362 I C 2.897 179.031 176.117 0.028 0.000 1.085 362 I CA 1.386 62.710 61.300 0.040 0.000 1.347 362 I CB -0.722 37.301 38.000 0.038 0.000 1.044 362 I HN 0.326 nan 8.210 nan 0.000 0.408 363 G N 0.419 109.236 108.800 0.029 0.000 2.422 363 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 363 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 363 G C 1.764 176.675 174.900 0.017 0.000 1.146 363 G CA 0.694 45.806 45.100 0.020 0.000 0.769 363 G HN 0.291 nan 8.290 nan 0.000 0.547 364 R N -0.612 119.900 120.500 0.020 0.000 2.073 364 R HA -0.015 4.325 4.340 0.000 0.000 0.234 364 R C 2.405 178.714 176.300 0.015 0.000 1.134 364 R CA 1.014 57.123 56.100 0.016 0.000 0.952 364 R CB -0.364 29.946 30.300 0.017 0.000 0.850 364 R HN 0.260 nan 8.270 nan 0.000 0.433 365 L N 1.293 122.526 121.223 0.017 0.000 2.042 365 L HA -0.166 4.174 4.340 0.000 0.000 0.210 365 L C 2.390 179.267 176.870 0.012 0.000 1.076 365 L CA 1.754 56.603 54.840 0.015 0.000 0.749 365 L CB -0.937 41.132 42.059 0.017 0.000 0.893 365 L HN 0.293 nan 8.230 nan 0.000 0.432 366 Q N -0.967 118.840 119.800 0.011 0.000 2.119 366 Q HA -0.187 4.153 4.340 0.000 0.000 0.201 366 Q C 1.798 177.803 176.000 0.008 0.000 0.972 366 Q CA 1.455 57.263 55.803 0.008 0.000 0.847 366 Q CB 0.051 28.794 28.738 0.008 0.000 0.903 366 Q HN 0.481 nan 8.270 nan 0.000 0.433 367 D N 0.243 120.649 120.400 0.009 0.000 2.144 367 D HA -0.146 4.494 4.640 0.000 0.000 0.200 367 D C 1.477 177.781 176.300 0.007 0.000 0.978 367 D CA 0.991 54.995 54.000 0.007 0.000 0.833 367 D CB -0.012 40.793 40.800 0.008 0.000 0.961 367 D HN 0.348 nan 8.370 nan 0.000 0.470 368 E N 0.333 120.538 120.200 0.009 0.000 2.077 368 E HA -0.114 4.237 4.350 0.000 0.000 0.193 368 E C 2.351 178.957 176.600 0.009 0.000 0.989 368 E CA 0.445 56.850 56.400 0.010 0.000 0.800 368 E CB 0.017 29.724 29.700 0.011 0.000 0.746 368 E HN 0.309 nan 8.360 nan 0.000 0.452 369 I N 0.861 121.436 120.570 0.008 0.000 2.179 369 I HA -0.289 3.881 4.170 0.000 0.000 0.242 369 I C 2.699 178.819 176.117 0.006 0.000 1.088 369 I CA 1.045 62.349 61.300 0.008 0.000 1.357 369 I CB -0.150 37.854 38.000 0.006 0.000 1.051 369 I HN 0.100 nan 8.210 nan 0.000 0.409 370 Q N 1.539 121.342 119.800 0.005 0.000 2.096 370 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 370 Q C 1.704 177.705 176.000 0.002 0.000 0.982 370 Q CA 2.054 57.859 55.803 0.003 0.000 0.850 370 Q CB -0.421 28.318 28.738 0.002 0.000 0.901 370 Q HN 0.511 nan 8.270 nan 0.000 0.422 371 N N -1.145 117.557 118.700 0.003 0.000 2.120 371 N HA -0.135 4.605 4.740 0.000 0.000 0.188 371 N C 1.733 177.245 175.510 0.004 0.000 1.024 371 N CA 1.455 54.506 53.050 0.002 0.000 0.852 371 N CB -0.140 38.350 38.487 0.005 0.000 1.003 371 N HN 0.303 nan 8.380 nan 0.000 0.424 372 M N 0.862 120.469 119.600 0.011 0.000 2.175 372 M HA -0.108 4.372 4.480 0.000 0.000 0.264 372 M C 1.895 178.206 176.300 0.017 0.000 1.063 372 M CA 1.320 56.632 55.300 0.021 0.000 1.119 372 M CB -0.082 32.532 32.600 0.023 0.000 1.377 372 M HN 0.049 nan 8.290 nan 0.000 0.415 373 K N 0.430 120.835 120.400 0.009 0.000 2.026 373 K HA -0.179 4.141 4.320 0.000 0.000 0.208 373 K C 1.861 178.459 176.600 -0.004 0.000 1.048 373 K CA 1.564 57.854 56.287 0.006 0.000 0.929 373 K CB -0.175 32.327 32.500 0.002 0.000 0.713 373 K HN 0.377 nan 8.250 nan 0.000 0.439 374 E N 0.600 120.793 120.200 -0.012 0.000 2.085 374 E HA -0.226 4.124 4.350 0.000 0.000 0.194 374 E C 2.093 178.659 176.600 -0.056 0.000 0.994 374 E CA 1.170 57.554 56.400 -0.027 0.000 0.801 374 E CB 0.060 29.745 29.700 -0.025 0.000 0.743 374 E HN 0.290 nan 8.360 nan 0.000 0.453 375 E N 0.060 120.226 120.200 -0.056 0.000 2.077 375 E HA -0.207 4.143 4.350 0.000 0.000 0.193 375 E C 2.040 178.548 176.600 -0.154 0.000 0.989 375 E CA 0.793 57.116 56.400 -0.128 0.000 0.800 375 E CB 0.089 29.764 29.700 -0.042 0.000 0.746 375 E HN 0.152 nan 8.360 nan 0.000 0.452 376 M N 0.424 120.030 119.600 0.011 0.000 2.159 376 M HA -0.101 4.379 4.480 0.000 0.000 0.263 376 M C 2.255 178.574 176.300 0.033 0.000 1.063 376 M CA 1.398 56.752 55.300 0.089 0.000 1.110 376 M CB -0.957 31.686 32.600 0.072 0.000 1.374 376 M HN 0.193 nan 8.290 nan 0.000 0.411 377 A N -0.404 122.410 122.820 -0.010 0.000 1.933 377 A HA -0.215 4.105 4.320 0.000 0.000 0.218 377 A C 2.298 179.868 177.584 -0.023 0.000 1.175 377 A CA 1.957 53.989 52.037 -0.007 0.000 0.628 377 A CB -0.694 18.298 19.000 -0.013 0.000 0.814 377 A HN 0.537 nan 8.150 nan 0.000 0.444 378 R N -1.380 119.064 120.500 -0.095 0.000 2.075 378 R HA -0.170 4.170 4.340 0.000 0.000 0.232 378 R C 2.110 178.365 176.300 -0.075 0.000 1.126 378 R CA 1.611 57.639 56.100 -0.121 0.000 0.963 378 R CB -0.464 29.707 30.300 -0.216 0.000 0.858 378 R HN 0.616 nan 8.270 nan 0.000 0.435 379 H N 0.801 119.890 119.070 0.032 0.000 2.352 379 H HA -0.138 4.418 4.556 0.000 0.000 0.299 379 H C 2.173 177.547 175.328 0.076 0.000 1.097 379 H CA 1.762 57.839 56.048 0.048 0.000 1.311 379 H CB -0.298 29.482 29.762 0.030 0.000 1.377 379 H HN 0.255 nan 8.280 nan 0.000 0.504 380 L N 0.138 121.461 121.223 0.166 0.000 2.083 380 L HA -0.160 4.180 4.340 0.000 0.000 0.209 380 L C 2.817 179.777 176.870 0.149 0.000 1.083 380 L CA 1.057 55.979 54.840 0.136 0.000 0.752 380 L CB -0.290 41.812 42.059 0.071 0.000 0.899 380 L HN 0.152 nan 8.230 nan 0.000 0.433 381 R N 0.101 120.658 120.500 0.094 0.000 2.075 381 R HA -0.149 4.192 4.340 0.000 0.000 0.232 381 R C 2.146 178.495 176.300 0.081 0.000 1.126 381 R CA 1.342 57.485 56.100 0.071 0.000 0.963 381 R CB -0.234 30.086 30.300 0.033 0.000 0.858 381 R HN 0.460 nan 8.270 nan 0.000 0.435 382 E N -0.391 119.868 120.200 0.097 0.000 2.204 382 E HA -0.223 4.127 4.350 0.000 0.000 0.194 382 E C 1.590 178.250 176.600 0.100 0.000 0.989 382 E CA 0.984 57.438 56.400 0.090 0.000 0.824 382 E CB -0.107 29.662 29.700 0.115 0.000 0.756 382 E HN 0.360 nan 8.360 nan 0.000 0.477 383 Y N 1.694 122.021 120.300 0.045 0.000 2.200 383 Y HA -0.232 4.318 4.550 0.000 0.000 0.290 383 Y C 2.443 178.355 175.900 0.020 0.000 1.137 383 Y CA 1.935 60.054 58.100 0.032 0.000 1.163 383 Y CB 0.014 38.493 38.460 0.032 0.000 0.988 383 Y HN -0.056 nan 8.280 nan 0.000 0.518 384 Q N -0.105 119.750 119.800 0.093 0.000 2.119 384 Q HA -0.186 4.154 4.340 0.000 0.000 0.201 384 Q C 1.492 177.457 176.000 -0.057 0.000 0.972 384 Q CA 1.814 57.627 55.803 0.016 0.000 0.847 384 Q CB -0.086 28.700 28.738 0.079 0.000 0.903 384 Q HN 0.452 nan 8.270 nan 0.000 0.433 385 D N 0.788 121.168 120.400 -0.034 0.000 2.117 385 D HA -0.178 4.463 4.640 0.000 0.000 0.197 385 D C 1.894 178.149 176.300 -0.076 0.000 0.987 385 D CA 0.770 54.747 54.000 -0.039 0.000 0.829 385 D CB -0.236 40.555 40.800 -0.014 0.000 0.961 385 D HN 0.284 nan 8.370 nan 0.000 0.460 386 L N 0.352 121.505 121.223 -0.118 0.000 2.083 386 L HA -0.155 4.185 4.340 0.000 0.000 0.209 386 L C 2.206 178.964 176.870 -0.187 0.000 1.083 386 L CA 0.792 55.544 54.840 -0.147 0.000 0.752 386 L CB -0.117 41.832 42.059 -0.184 0.000 0.899 386 L HN 0.072 nan 8.230 nan 0.000 0.433 387 L N 0.222 121.286 121.223 -0.265 0.000 2.201 387 L HA -0.162 4.178 4.340 0.000 0.000 0.212 387 L C 2.135 178.936 176.870 -0.116 0.000 1.105 387 L CA 1.476 56.184 54.840 -0.220 0.000 0.775 387 L CB -0.782 41.128 42.059 -0.249 0.000 0.913 387 L HN 0.275 nan 8.230 nan 0.000 0.440 388 N N -1.079 117.566 118.700 -0.091 0.000 2.270 388 N HA -0.082 4.658 4.740 0.000 0.000 0.181 388 N C 1.851 177.330 175.510 -0.053 0.000 1.016 388 N CA 1.333 54.349 53.050 -0.057 0.000 0.870 388 N CB -0.090 38.372 38.487 -0.041 0.000 0.979 388 N HN 0.227 nan 8.380 nan 0.000 0.431 389 V N 1.502 121.381 119.914 -0.059 0.000 2.358 389 V HA -0.177 3.943 4.120 0.000 0.000 0.246 389 V C 2.435 178.500 176.094 -0.050 0.000 1.047 389 V CA 1.369 63.640 62.300 -0.048 0.000 1.035 389 V CB -0.391 31.405 31.823 -0.044 0.000 0.658 389 V HN 0.290 nan 8.190 nan 0.000 0.452 390 K N -0.239 120.124 120.400 -0.063 0.000 2.097 390 K HA -0.256 4.064 4.320 0.000 0.000 0.206 390 K C 2.176 178.747 176.600 -0.049 0.000 1.049 390 K CA 1.964 58.218 56.287 -0.056 0.000 0.933 390 K CB -0.215 32.244 32.500 -0.068 0.000 0.717 390 K HN 0.349 nan 8.250 nan 0.000 0.442 391 M N 0.863 120.433 119.600 -0.050 0.000 2.082 391 M HA -0.162 4.318 4.480 0.000 0.000 0.258 391 M C 1.904 178.176 176.300 -0.046 0.000 1.069 391 M CA 2.113 57.386 55.300 -0.044 0.000 1.102 391 M CB -0.473 32.103 32.600 -0.039 0.000 1.336 391 M HN 0.202 nan 8.290 nan 0.000 0.404 392 A N 0.143 122.935 122.820 -0.046 0.000 1.877 392 A HA -0.124 4.196 4.320 0.000 0.000 0.216 392 A C 2.183 179.728 177.584 -0.064 0.000 1.186 392 A CA 2.021 54.027 52.037 -0.051 0.000 0.620 392 A CB -1.238 17.737 19.000 -0.041 0.000 0.822 392 A HN 0.625 nan 8.150 nan 0.000 0.443 393 L N -0.535 120.656 121.223 -0.053 0.000 2.046 393 L HA -0.205 4.135 4.340 0.000 0.000 0.208 393 L C 2.110 178.939 176.870 -0.068 0.000 1.077 393 L CA 1.550 56.358 54.840 -0.054 0.000 0.747 393 L CB -0.870 41.170 42.059 -0.030 0.000 0.896 393 L HN 0.311 nan 8.230 nan 0.000 0.432 394 D N 0.355 120.721 120.400 -0.056 0.000 2.144 394 D HA -0.136 4.504 4.640 0.000 0.000 0.199 394 D C 2.281 178.536 176.300 -0.074 0.000 0.984 394 D CA 1.260 55.228 54.000 -0.053 0.000 0.834 394 D CB 0.005 40.782 40.800 -0.039 0.000 0.955 394 D HN 0.363 nan 8.370 nan 0.000 0.465 395 I N 0.773 121.292 120.570 -0.084 0.000 2.286 395 I HA -0.180 3.990 4.170 0.000 0.000 0.245 395 I C 2.482 178.497 176.117 -0.169 0.000 1.104 395 I CA 0.772 62.013 61.300 -0.099 0.000 1.397 395 I CB -0.175 37.776 38.000 -0.083 0.000 1.072 395 I HN -0.038 nan 8.210 nan 0.000 0.417 396 E N 1.534 121.605 120.200 -0.215 0.000 2.070 396 E HA -0.247 4.103 4.350 0.000 0.000 0.197 396 E C 2.314 178.558 176.600 -0.594 0.000 1.004 396 E CA 1.642 57.791 56.400 -0.417 0.000 0.805 396 E CB -0.030 29.468 29.700 -0.336 0.000 0.744 396 E HN 0.449 nan 8.360 nan 0.000 0.451 397 I N 0.685 121.074 120.570 -0.301 0.000 2.252 397 I HA -0.242 3.928 4.170 0.000 0.000 0.245 397 I C 2.598 178.660 176.117 -0.091 0.000 1.102 397 I CA 0.896 62.112 61.300 -0.140 0.000 1.385 397 I CB -0.378 37.614 38.000 -0.014 0.000 1.064 397 I HN 0.159 nan 8.210 nan 0.000 0.414 398 A N 0.467 123.231 122.820 -0.093 0.000 1.940 398 A HA -0.223 4.097 4.320 0.000 0.000 0.219 398 A C 2.379 179.929 177.584 -0.056 0.000 1.176 398 A CA 2.538 54.543 52.037 -0.053 0.000 0.631 398 A CB -1.068 17.901 19.000 -0.052 0.000 0.814 398 A HN 0.402 nan 8.150 nan 0.000 0.446 399 T N -1.147 113.330 114.554 -0.128 0.000 2.737 399 T HA -0.112 4.238 4.350 0.000 0.000 0.265 399 T C 1.763 176.468 174.700 0.007 0.000 1.038 399 T CA 1.623 63.662 62.100 -0.103 0.000 1.144 399 T CB -0.434 68.318 68.868 -0.193 0.000 0.866 399 T HN 0.520 nan 8.240 nan 0.000 0.434 400 Y N 1.902 122.201 120.300 -0.003 0.000 2.165 400 Y HA -0.041 4.509 4.550 -0.000 0.000 0.286 400 Y C 2.574 178.473 175.900 -0.002 0.000 1.155 400 Y CA 0.375 58.473 58.100 -0.002 0.000 1.164 400 Y CB -0.675 37.784 38.460 -0.003 0.000 0.978 400 Y HN 0.133 nan 8.280 nan 0.000 0.513 401 R N 0.305 120.897 120.500 0.154 0.000 2.091 401 R HA -0.178 4.162 4.340 0.000 0.000 0.238 401 R C 2.177 178.513 176.300 0.060 0.000 1.136 401 R CA 1.555 57.706 56.100 0.086 0.000 0.959 401 R CB -0.342 29.990 30.300 0.053 0.000 0.856 401 R HN 0.355 nan 8.270 nan 0.000 0.437 402 K N 0.721 121.151 120.400 0.048 0.000 2.032 402 K HA -0.122 4.199 4.320 0.000 0.000 0.209 402 K C 2.201 178.826 176.600 0.041 0.000 1.048 402 K CA 1.270 57.578 56.287 0.034 0.000 0.927 402 K CB -0.217 32.296 32.500 0.021 0.000 0.712 402 K HN 0.131 nan 8.250 nan 0.000 0.441 403 L N 0.797 122.057 121.223 0.062 0.000 2.042 403 L HA -0.176 4.164 4.340 0.000 0.000 0.210 403 L C 1.647 178.542 176.870 0.041 0.000 1.076 403 L CA 0.961 55.835 54.840 0.057 0.000 0.749 403 L CB -0.345 41.766 42.059 0.086 0.000 0.893 403 L HN 0.198 nan 8.230 nan 0.000 0.432 404 L N 0.149 121.399 121.223 0.046 0.000 2.855 404 L HA -0.008 4.332 4.340 0.000 0.000 0.245 404 L C 1.026 177.909 176.870 0.022 0.000 1.276 404 L CA 0.263 55.120 54.840 0.028 0.000 1.118 404 L CB -0.356 41.720 42.059 0.029 0.000 1.444 404 L HN 0.270 nan 8.230 nan 0.000 0.440 405 E N -0.431 119.781 120.200 0.021 0.000 2.630 405 E HA 0.270 4.620 4.350 0.000 0.000 0.218 405 E C 0.699 177.306 176.600 0.012 0.000 0.977 405 E CA -0.175 56.234 56.400 0.016 0.000 1.038 405 E CB 1.234 30.944 29.700 0.016 0.000 1.051 405 E HN 0.464 nan 8.360 nan 0.000 0.487 406 G N 0.000 108.807 108.800 0.012 0.000 0.000 406 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 406 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 406 G CA 0.000 45.105 45.100 0.009 0.000 0.000 406 G HN 0.000 nan 8.290 nan 0.000 0.000