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 1hxi_1_A DATA FIRST_RESID 334 DATA SEQUENCE NNTDYPFEAN NPYXYHENPX EEGLSXLKLA NLAEAALAFE AVCQKEPERE DATA SEQUENCE EAWRSLGLTQ AENEKDGLAI IALNHARXLD PKDIAVHAAL AVSHTNEHNA DATA SEQUENCE NAALASLRAW LL 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 334 N HA 0.000 nan 4.740 nan 0.000 0.220 334 N C 0.000 175.505 175.510 -0.008 0.000 1.280 334 N CA 0.000 53.059 53.050 0.015 0.000 0.885 334 N CB 0.000 38.520 38.487 0.055 0.000 1.341 335 N N 0.976 119.675 118.700 -0.001 0.000 2.412 335 N HA 0.026 4.766 4.740 0.001 0.000 0.258 335 N C 0.536 176.040 175.510 -0.010 0.000 1.236 335 N CA 0.908 53.953 53.050 -0.009 0.000 0.882 335 N CB 0.375 38.863 38.487 0.002 0.000 1.066 335 N HN 0.526 nan 8.380 nan 0.000 0.465 336 T N -1.217 113.318 114.554 -0.032 0.000 3.044 336 T HA 0.105 4.456 4.350 0.001 0.000 0.260 336 T C 0.115 174.877 174.700 0.104 0.000 1.019 336 T CA -0.478 61.602 62.100 -0.034 0.000 0.921 336 T CB -0.052 68.650 68.868 -0.277 0.000 1.053 336 T HN 0.368 nan 8.240 nan 0.000 0.533 337 D N 1.749 122.192 120.400 0.071 0.000 2.402 337 D HA 0.135 4.776 4.640 0.001 0.000 0.235 337 D C -1.036 175.299 176.300 0.058 0.000 1.226 337 D CA -0.532 53.524 54.000 0.093 0.000 0.918 337 D CB -0.114 40.715 40.800 0.048 0.000 1.043 337 D HN 0.417 nan 8.370 nan 0.000 0.506 338 Y N 4.878 125.137 120.300 -0.067 0.000 2.319 338 Y HA 0.290 4.841 4.550 0.001 0.000 0.328 338 Y C -1.763 173.895 175.900 -0.403 0.000 1.133 338 Y CA -1.825 56.126 58.100 -0.248 0.000 1.265 338 Y CB 1.155 39.433 38.460 -0.304 0.000 1.218 338 Y HN 0.284 nan 8.280 nan 0.000 0.508 339 P HA 0.132 nan 4.420 nan 0.000 0.251 339 P C -1.149 176.006 177.300 -0.242 0.000 1.718 339 P CA 0.096 62.972 63.100 -0.373 0.000 1.119 339 P CB -0.621 30.884 31.700 -0.325 0.000 1.762 340 F N 0.646 120.705 119.950 0.182 0.000 2.529 340 F HA 0.071 4.599 4.527 0.002 0.000 0.365 340 F C 1.639 177.503 175.800 0.107 0.000 1.102 340 F CA -0.124 58.016 58.000 0.233 0.000 1.271 340 F CB 0.591 39.693 39.000 0.169 0.000 1.120 340 F HN 0.242 nan 8.300 nan 0.000 0.579 341 E N 2.008 122.394 120.200 0.309 0.000 2.376 341 E HA 0.340 4.691 4.350 0.001 0.000 0.266 341 E C -0.276 176.410 176.600 0.143 0.000 1.009 341 E CA -0.553 55.949 56.400 0.170 0.000 0.902 341 E CB 0.742 30.525 29.700 0.139 0.000 0.972 341 E HN 0.690 nan 8.360 nan 0.000 0.439 342 A N 4.259 127.140 122.820 0.102 0.000 2.296 342 A HA 0.174 4.495 4.320 0.001 0.000 0.264 342 A C 0.173 177.793 177.584 0.060 0.000 1.097 342 A CA -0.326 51.758 52.037 0.078 0.000 0.811 342 A CB 0.280 19.320 19.000 0.066 0.000 1.072 342 A HN 0.919 nan 8.150 nan 0.000 0.495 343 N N -0.189 118.542 118.700 0.051 0.000 2.740 343 N HA -0.146 4.594 4.740 0.001 0.000 0.248 343 N C -0.499 175.032 175.510 0.035 0.000 1.062 343 N CA 1.087 54.166 53.050 0.048 0.000 0.704 343 N CB -1.421 37.091 38.487 0.042 0.000 0.968 343 N HN 0.736 nan 8.380 nan 0.000 0.547 344 N N 1.670 120.383 118.700 0.021 0.000 2.420 344 N HA 0.159 4.900 4.740 0.001 0.000 0.262 344 N C -0.836 174.646 175.510 -0.047 0.000 1.144 344 N CA -1.426 51.630 53.050 0.010 0.000 0.952 344 N CB 0.901 39.386 38.487 -0.002 0.000 1.081 344 N HN 0.079 nan 8.380 nan 0.000 0.480 345 P HA -0.092 nan 4.420 nan 0.000 0.220 345 P C 0.121 177.109 177.300 -0.519 0.000 1.148 345 P CA 1.038 63.985 63.100 -0.255 0.000 0.803 345 P CB 0.095 31.583 31.700 -0.354 0.000 0.782 349 H N 0.259 119.343 119.070 0.023 0.000 2.502 349 H HA 0.226 4.783 4.556 0.001 0.000 0.338 349 H C 0.573 175.910 175.328 0.015 0.000 1.155 349 H CA -0.407 55.657 56.048 0.027 0.000 1.237 349 H CB 2.481 32.275 29.762 0.053 0.000 1.534 349 H HN 0.313 nan 8.280 nan 0.000 0.523 350 E N 1.115 121.374 120.200 0.098 0.000 2.076 350 E HA -0.121 4.230 4.350 0.001 0.000 0.190 350 E C 0.309 176.937 176.600 0.046 0.000 0.979 350 E CA 0.616 57.046 56.400 0.050 0.000 0.807 350 E CB 0.405 30.115 29.700 0.016 0.000 0.761 350 E HN 0.382 nan 8.360 nan 0.000 0.454 351 N N 0.623 119.360 118.700 0.062 0.000 2.765 351 N HA 0.182 4.923 4.740 0.001 0.000 0.277 351 N C -2.779 172.760 175.510 0.048 0.000 1.750 351 N CA -1.806 51.269 53.050 0.041 0.000 0.827 351 N CB 0.955 39.457 38.487 0.025 0.000 1.200 351 N HN 0.020 nan 8.380 nan 0.000 0.494 355 E N 0.594 120.758 120.200 -0.061 0.000 2.106 355 E HA -0.068 4.283 4.350 0.001 0.000 0.192 355 E C 1.826 178.276 176.600 -0.250 0.000 0.984 355 E CA 1.028 57.380 56.400 -0.081 0.000 0.806 355 E CB -0.070 29.641 29.700 0.018 0.000 0.750 355 E HN 0.345 nan 8.360 nan 0.000 0.458 356 G N 1.572 110.083 108.800 -0.481 0.000 2.446 356 G HA2 -0.250 3.711 3.960 0.001 0.000 0.217 356 G HA3 -0.250 3.711 3.960 0.001 0.000 0.217 356 G C 1.604 176.226 174.900 -0.462 0.000 1.168 356 G CA 0.561 45.067 45.100 -0.990 0.000 0.771 356 G HN 0.079 nan 8.290 nan 0.000 0.551 357 L N 0.884 122.069 121.223 -0.064 0.000 2.046 357 L HA -0.006 4.335 4.340 0.001 0.000 0.208 357 L C 2.108 178.996 176.870 0.030 0.000 1.077 357 L CA 0.241 55.158 54.840 0.128 0.000 0.747 357 L CB -0.608 41.535 42.059 0.140 0.000 0.896 357 L HN 0.096 nan 8.230 nan 0.000 0.432 361 K N 0.335 120.755 120.400 0.034 0.000 2.152 361 K HA 0.052 4.373 4.320 0.001 0.000 0.206 361 K C 1.522 178.132 176.600 0.016 0.000 1.048 361 K CA 1.744 58.046 56.287 0.025 0.000 0.933 361 K CB -0.172 32.342 32.500 0.023 0.000 0.721 361 K HN 0.305 nan 8.250 nan 0.000 0.447 362 L N -0.055 121.174 121.223 0.010 0.000 2.591 362 L HA 0.282 4.623 4.340 0.001 0.000 0.228 362 L C 0.568 177.443 176.870 0.009 0.000 1.133 362 L CA 0.936 55.781 54.840 0.008 0.000 0.880 362 L CB -1.034 41.028 42.059 0.004 0.000 1.033 362 L HN 0.348 nan 8.230 nan 0.000 0.450 363 A N 0.385 123.212 122.820 0.012 0.000 2.905 363 A HA -0.257 4.064 4.320 0.001 0.000 0.260 363 A C 0.788 178.378 177.584 0.010 0.000 1.398 363 A CA 0.912 52.957 52.037 0.013 0.000 0.840 363 A CB -2.563 16.444 19.000 0.013 0.000 1.059 363 A HN 0.439 nan 8.150 nan 0.000 0.647 364 N N 0.517 119.219 118.700 0.003 0.000 3.083 364 N HA 0.497 5.238 4.740 0.001 0.000 0.260 364 N C 0.923 176.427 175.510 -0.010 0.000 1.163 364 N CA 0.005 53.054 53.050 -0.000 0.000 1.060 364 N CB -0.366 38.120 38.487 -0.002 0.000 1.345 364 N HN 0.523 nan 8.380 nan 0.000 0.515 365 L N 0.641 121.867 121.223 0.005 0.000 2.056 365 L HA -0.053 4.287 4.340 0.001 0.000 0.207 365 L C 2.223 179.096 176.870 0.006 0.000 1.078 365 L CA 1.221 56.069 54.840 0.013 0.000 0.749 365 L CB -0.449 41.627 42.059 0.027 0.000 0.901 365 L HN 0.406 nan 8.230 nan 0.000 0.433 366 A N -0.312 122.515 122.820 0.011 0.000 1.930 366 A HA -0.157 4.164 4.320 0.001 0.000 0.217 366 A C 2.234 179.815 177.584 -0.006 0.000 1.175 366 A CA 1.270 53.317 52.037 0.016 0.000 0.627 366 A CB -0.264 18.753 19.000 0.028 0.000 0.815 366 A HN 0.325 nan 8.150 nan 0.000 0.443 367 E N 0.032 120.223 120.200 -0.014 0.000 2.072 367 E HA -0.090 4.261 4.350 0.001 0.000 0.191 367 E C 2.380 178.822 176.600 -0.263 0.000 0.985 367 E CA 1.159 57.537 56.400 -0.037 0.000 0.801 367 E CB -0.653 29.068 29.700 0.036 0.000 0.750 367 E HN 0.553 nan 8.360 nan 0.000 0.452 368 A N 1.738 124.412 122.820 -0.242 0.000 1.908 368 A HA -0.157 4.163 4.320 0.001 0.000 0.218 368 A C 2.452 179.788 177.584 -0.413 0.000 1.181 368 A CA 2.306 54.087 52.037 -0.426 0.000 0.627 368 A CB -0.671 18.204 19.000 -0.208 0.000 0.818 368 A HN 0.273 nan 8.150 nan 0.000 0.445 369 A N -0.352 122.404 122.820 -0.107 0.000 1.908 369 A HA -0.067 4.254 4.320 0.001 0.000 0.218 369 A C 2.179 179.719 177.584 -0.074 0.000 1.181 369 A CA 1.549 53.595 52.037 0.014 0.000 0.627 369 A CB -0.617 18.425 19.000 0.069 0.000 0.818 369 A HN 0.489 nan 8.150 nan 0.000 0.445 370 L N -0.886 120.255 121.223 -0.137 0.000 2.046 370 L HA -0.207 4.134 4.340 0.001 0.000 0.208 370 L C 3.114 179.766 176.870 -0.363 0.000 1.077 370 L CA 1.045 55.809 54.840 -0.127 0.000 0.747 370 L CB -0.575 41.506 42.059 0.037 0.000 0.896 370 L HN 0.452 nan 8.230 nan 0.000 0.432 371 A N 0.057 122.364 122.820 -0.854 0.000 1.877 371 A HA -0.203 4.117 4.320 0.001 0.000 0.216 371 A C 2.096 179.351 177.584 -0.548 0.000 1.186 371 A CA 1.498 52.919 52.037 -1.026 0.000 0.620 371 A CB -0.919 17.277 19.000 -1.339 0.000 0.822 371 A HN 0.352 nan 8.150 nan 0.000 0.443 372 F N 0.038 119.791 119.950 -0.328 0.000 2.234 372 F HA -0.143 4.385 4.527 0.001 0.000 0.299 372 F C 2.497 178.091 175.800 -0.344 0.000 1.087 372 F CA 1.186 59.008 58.000 -0.297 0.000 1.340 372 F CB -0.202 38.647 39.000 -0.251 0.000 1.031 372 F HN 0.291 nan 8.300 nan 0.000 0.500 373 E N 0.544 120.676 120.200 -0.114 0.000 2.077 373 E HA -0.228 4.123 4.350 0.001 0.000 0.193 373 E C 2.425 178.844 176.600 -0.303 0.000 0.989 373 E CA 0.962 57.284 56.400 -0.130 0.000 0.800 373 E CB -0.274 29.488 29.700 0.104 0.000 0.746 373 E HN 0.409 nan 8.360 nan 0.000 0.452 374 A N 0.950 123.623 122.820 -0.247 0.000 1.902 374 A HA -0.160 4.160 4.320 0.001 0.000 0.217 374 A C 2.512 179.928 177.584 -0.279 0.000 1.181 374 A CA 1.307 53.184 52.037 -0.266 0.000 0.623 374 A CB -0.696 18.204 19.000 -0.167 0.000 0.818 374 A HN 0.122 nan 8.150 nan 0.000 0.443 375 V N -0.749 119.027 119.914 -0.230 0.000 2.332 375 V HA -0.337 3.784 4.120 0.001 0.000 0.248 375 V C 2.589 178.500 176.094 -0.305 0.000 1.055 375 V CA 2.042 64.221 62.300 -0.201 0.000 1.038 375 V CB -1.258 30.501 31.823 -0.106 0.000 0.651 375 V HN 0.703 nan 8.190 nan 0.000 0.450 376 C N -0.504 118.500 119.300 -0.493 0.000 2.419 376 C HA -0.146 4.315 4.460 0.001 0.000 0.281 376 C C 2.790 177.487 174.990 -0.488 0.000 1.336 376 C CA 0.861 59.436 59.018 -0.739 0.000 1.770 376 C CB -1.096 25.819 27.740 -1.375 0.000 1.929 376 C HN 0.623 nan 8.230 nan 0.000 0.509 377 Q N 0.284 119.735 119.800 -0.582 0.000 2.123 377 Q HA -0.052 4.289 4.340 0.001 0.000 0.196 377 Q C 2.229 178.071 176.000 -0.263 0.000 0.958 377 Q CA 0.958 56.448 55.803 -0.520 0.000 0.841 377 Q CB 0.008 28.312 28.738 -0.724 0.000 0.915 377 Q HN 0.624 nan 8.270 nan 0.000 0.455 378 K N 0.828 121.086 120.400 -0.237 0.000 2.062 378 K HA -0.066 4.255 4.320 0.001 0.000 0.205 378 K C 0.140 176.691 176.600 -0.082 0.000 1.051 378 K CA 0.933 57.133 56.287 -0.144 0.000 0.941 378 K CB 0.263 32.684 32.500 -0.132 0.000 0.719 378 K HN 0.136 nan 8.250 nan 0.000 0.440 379 E N 0.406 120.558 120.200 -0.080 0.000 3.037 379 E HA 0.107 4.457 4.350 0.001 0.000 0.220 379 E C -2.312 174.305 176.600 0.029 0.000 1.142 379 E CA -1.555 54.834 56.400 -0.019 0.000 0.888 379 E CB 1.421 31.109 29.700 -0.020 0.000 1.329 379 E HN 0.013 nan 8.360 nan 0.000 0.409 380 P HA -0.130 nan 4.420 nan 0.000 0.228 380 P C 0.457 178.004 177.300 0.411 0.000 1.151 380 P CA 0.984 64.257 63.100 0.289 0.000 0.770 380 P CB 0.322 32.182 31.700 0.268 0.000 0.786 381 E N -1.065 119.284 120.200 0.248 0.000 2.476 381 E HA 0.078 4.429 4.350 0.001 0.000 0.196 381 E C 0.649 177.372 176.600 0.206 0.000 1.029 381 E CA -0.291 56.241 56.400 0.220 0.000 0.896 381 E CB 0.021 29.798 29.700 0.130 0.000 1.012 381 E HN 0.106 nan 8.360 nan 0.000 0.475 382 R N 2.074 122.699 120.500 0.208 0.000 2.325 382 R HA -0.001 4.340 4.340 0.001 0.000 0.323 382 R C 1.224 177.655 176.300 0.220 0.000 1.177 382 R CA 0.015 56.197 56.100 0.138 0.000 1.018 382 R CB 0.234 30.563 30.300 0.049 0.000 1.070 382 R HN 0.065 nan 8.270 nan 0.000 0.495 383 E N 3.981 124.294 120.200 0.189 0.000 2.110 383 E HA -0.249 4.102 4.350 0.001 0.000 0.193 383 E C 0.833 177.515 176.600 0.135 0.000 0.988 383 E CA 1.714 58.239 56.400 0.208 0.000 0.804 383 E CB 0.276 30.042 29.700 0.110 0.000 0.745 383 E HN 0.830 nan 8.360 nan 0.000 0.458 384 E N -0.025 120.203 120.200 0.047 0.000 2.204 384 E HA -0.132 4.219 4.350 0.001 0.000 0.195 384 E C 1.920 178.451 176.600 -0.114 0.000 0.990 384 E CA 0.985 57.367 56.400 -0.030 0.000 0.821 384 E CB -0.200 29.476 29.700 -0.040 0.000 0.750 384 E HN 0.207 nan 8.360 nan 0.000 0.477 385 A N 1.227 123.985 122.820 -0.103 0.000 1.873 385 A HA -0.099 4.222 4.320 0.001 0.000 0.215 385 A C 1.800 179.197 177.584 -0.312 0.000 1.186 385 A CA 1.116 53.010 52.037 -0.238 0.000 0.616 385 A CB -1.094 17.761 19.000 -0.243 0.000 0.823 385 A HN 0.471 nan 8.150 nan 0.000 0.442 386 W N -0.257 120.954 121.300 -0.148 0.000 2.355 386 W HA -0.085 4.575 4.660 0.001 0.000 0.309 386 W C 2.590 179.013 176.519 -0.160 0.000 1.206 386 W CA 1.559 58.816 57.345 -0.147 0.000 1.284 386 W CB -0.180 29.243 29.460 -0.063 0.000 1.145 386 W HN 0.305 nan 8.180 nan 0.000 0.502 387 R N 0.286 120.832 120.500 0.078 0.000 2.081 387 R HA -0.167 4.174 4.340 0.001 0.000 0.235 387 R C 2.080 178.278 176.300 -0.169 0.000 1.131 387 R CA 2.105 58.190 56.100 -0.025 0.000 0.960 387 R CB -0.605 29.675 30.300 -0.034 0.000 0.856 387 R HN 0.009 nan 8.270 nan 0.000 0.436 388 S N 1.194 116.665 115.700 -0.381 0.000 2.382 388 S HA -0.114 4.356 4.470 0.001 0.000 0.228 388 S C 1.816 176.019 174.600 -0.661 0.000 1.027 388 S CA 1.049 58.816 58.200 -0.721 0.000 0.991 388 S CB -0.262 62.058 63.200 -1.467 0.000 0.823 388 S HN 0.360 nan 8.310 nan 0.000 0.469 389 L N 1.229 122.153 121.223 -0.499 0.000 2.046 389 L HA -0.109 4.232 4.340 0.001 0.000 0.208 389 L C 2.427 179.262 176.870 -0.057 0.000 1.077 389 L CA 1.672 56.407 54.840 -0.175 0.000 0.747 389 L CB -1.109 40.807 42.059 -0.239 0.000 0.896 389 L HN 0.458 nan 8.230 nan 0.000 0.432 390 G N -0.083 108.693 108.800 -0.039 0.000 2.421 390 G HA2 -0.244 3.717 3.960 0.001 0.000 0.216 390 G HA3 -0.244 3.717 3.960 0.001 0.000 0.216 390 G C 1.558 176.461 174.900 0.005 0.000 1.171 390 G CA 0.704 45.822 45.100 0.030 0.000 0.775 390 G HN 0.356 nan 8.290 nan 0.000 0.543 391 L N 0.512 121.712 121.223 -0.038 0.000 2.083 391 L HA -0.078 4.263 4.340 0.001 0.000 0.209 391 L C 3.145 180.017 176.870 0.002 0.000 1.083 391 L CA 1.444 56.268 54.840 -0.026 0.000 0.752 391 L CB -0.716 41.310 42.059 -0.053 0.000 0.899 391 L HN 0.184 nan 8.230 nan 0.000 0.433 392 T N -1.292 113.271 114.554 0.016 0.000 2.777 392 T HA -0.158 4.193 4.350 0.001 0.000 0.266 392 T C 1.946 176.686 174.700 0.068 0.000 1.040 392 T CA 0.934 63.081 62.100 0.078 0.000 1.141 392 T CB -0.078 68.903 68.868 0.189 0.000 0.868 392 T HN 0.274 nan 8.240 nan 0.000 0.444 393 Q N 0.855 120.697 119.800 0.070 0.000 2.124 393 Q HA 0.034 4.375 4.340 0.001 0.000 0.202 393 Q C 2.713 178.742 176.000 0.048 0.000 0.977 393 Q CA 1.475 57.322 55.803 0.074 0.000 0.850 393 Q CB -0.666 28.138 28.738 0.110 0.000 0.901 393 Q HN 0.574 nan 8.270 nan 0.000 0.429 394 A N 1.341 124.182 122.820 0.034 0.000 1.902 394 A HA -0.172 4.149 4.320 0.001 0.000 0.217 394 A C 1.966 179.563 177.584 0.022 0.000 1.181 394 A CA 1.260 53.310 52.037 0.020 0.000 0.623 394 A CB -0.236 18.770 19.000 0.011 0.000 0.818 394 A HN 0.191 nan 8.150 nan 0.000 0.443 395 E N -0.025 120.190 120.200 0.026 0.000 2.204 395 E HA -0.133 4.218 4.350 0.001 0.000 0.194 395 E C 0.838 177.454 176.600 0.027 0.000 0.989 395 E CA 0.855 57.270 56.400 0.025 0.000 0.824 395 E CB -0.348 29.369 29.700 0.029 0.000 0.756 395 E HN 0.559 nan 8.360 nan 0.000 0.477 396 N N 1.008 119.727 118.700 0.032 0.000 2.322 396 N HA -0.057 4.684 4.740 0.001 0.000 0.216 396 N C -0.624 174.902 175.510 0.026 0.000 1.144 396 N CA 0.134 53.202 53.050 0.031 0.000 0.830 396 N CB 0.090 38.600 38.487 0.038 0.000 1.034 396 N HN -0.089 nan 8.380 nan 0.000 0.484 397 E N -1.035 119.178 120.200 0.022 0.000 3.070 397 E HA -0.244 4.107 4.350 0.001 0.000 0.285 397 E C -0.693 175.917 176.600 0.016 0.000 0.972 397 E CA 0.625 57.035 56.400 0.017 0.000 0.915 397 E CB -1.983 27.725 29.700 0.014 0.000 1.466 397 E HN 0.554 nan 8.360 nan 0.000 0.432 398 K N 0.830 121.243 120.400 0.021 0.000 2.724 398 K HA 0.190 4.511 4.320 0.001 0.000 0.198 398 K C 0.355 176.965 176.600 0.017 0.000 1.099 398 K CA -0.395 55.904 56.287 0.020 0.000 1.025 398 K CB 0.774 33.293 32.500 0.032 0.000 1.509 398 K HN -0.066 nan 8.250 nan 0.000 0.564 399 D N 0.903 121.305 120.400 0.003 0.000 2.219 399 D HA -0.113 4.528 4.640 0.001 0.000 0.205 399 D C 1.824 178.104 176.300 -0.033 0.000 0.970 399 D CA 1.070 55.060 54.000 -0.016 0.000 0.851 399 D CB 0.381 41.170 40.800 -0.019 0.000 0.943 399 D HN 0.631 nan 8.370 nan 0.000 0.488 400 G N 1.064 109.851 108.800 -0.022 0.000 2.421 400 G HA2 -0.184 3.777 3.960 0.001 0.000 0.216 400 G HA3 -0.184 3.777 3.960 0.001 0.000 0.216 400 G C 1.806 176.693 174.900 -0.021 0.000 1.171 400 G CA 0.130 45.212 45.100 -0.028 0.000 0.775 400 G HN 0.224 nan 8.290 nan 0.000 0.543 401 L N 0.608 121.827 121.223 -0.007 0.000 2.141 401 L HA 0.021 4.362 4.340 0.001 0.000 0.209 401 L C 3.392 180.355 176.870 0.154 0.000 1.094 401 L CA 0.744 55.602 54.840 0.031 0.000 0.763 401 L CB -0.346 41.736 42.059 0.038 0.000 0.908 401 L HN 0.308 nan 8.230 nan 0.000 0.437 402 A N 0.653 123.527 122.820 0.090 0.000 1.883 402 A HA -0.216 4.104 4.320 0.001 0.000 0.217 402 A C 2.198 179.818 177.584 0.060 0.000 1.186 402 A CA 1.671 53.756 52.037 0.080 0.000 0.624 402 A CB -0.692 18.323 19.000 0.024 0.000 0.822 402 A HN 0.332 nan 8.150 nan 0.000 0.444 403 I N -0.251 120.310 120.570 -0.015 0.000 2.208 403 I HA -0.290 3.881 4.170 0.001 0.000 0.245 403 I C 2.297 178.438 176.117 0.039 0.000 1.097 403 I CA 1.462 62.727 61.300 -0.058 0.000 1.363 403 I CB -0.338 37.542 38.000 -0.200 0.000 1.051 403 I HN 0.333 nan 8.210 nan 0.000 0.413 404 I N 0.624 121.246 120.570 0.086 0.000 2.226 404 I HA -0.294 3.877 4.170 0.001 0.000 0.245 404 I C 2.760 179.019 176.117 0.236 0.000 1.100 404 I CA 1.431 62.816 61.300 0.141 0.000 1.374 404 I CB -0.545 37.534 38.000 0.132 0.000 1.057 404 I HN 0.186 nan 8.210 nan 0.000 0.413 405 A N 0.851 123.877 122.820 0.344 0.000 1.930 405 A HA -0.103 4.218 4.320 0.001 0.000 0.217 405 A C 2.295 180.028 177.584 0.249 0.000 1.175 405 A CA 1.244 53.513 52.037 0.387 0.000 0.627 405 A CB -0.746 18.426 19.000 0.287 0.000 0.815 405 A HN 0.378 nan 8.150 nan 0.000 0.443 406 L N -0.243 121.068 121.223 0.146 0.000 2.093 406 L HA -0.177 4.164 4.340 0.001 0.000 0.208 406 L C 2.219 179.127 176.870 0.064 0.000 1.085 406 L CA 0.992 55.888 54.840 0.094 0.000 0.755 406 L CB -0.631 41.463 42.059 0.058 0.000 0.904 406 L HN 0.342 nan 8.230 nan 0.000 0.435 407 N N -0.961 117.767 118.700 0.046 0.000 2.166 407 N HA -0.222 4.519 4.740 0.001 0.000 0.186 407 N C 1.871 177.325 175.510 -0.093 0.000 1.019 407 N CA 1.139 54.187 53.050 -0.004 0.000 0.856 407 N CB -0.418 38.066 38.487 -0.005 0.000 0.993 407 N HN 0.374 nan 8.380 nan 0.000 0.426 408 H N 0.903 119.830 119.070 -0.239 0.000 2.357 408 H HA 0.063 4.619 4.556 0.001 0.000 0.301 408 H C 1.777 176.840 175.328 -0.443 0.000 1.082 408 H CA 1.513 57.236 56.048 -0.542 0.000 1.342 408 H CB 0.037 29.074 29.762 -1.208 0.000 1.389 408 H HN 0.181 nan 8.280 nan 0.000 0.511 409 A N 1.658 124.456 122.820 -0.037 0.000 1.883 409 A HA -0.152 4.168 4.320 0.001 0.000 0.217 409 A C 2.001 179.586 177.584 0.001 0.000 1.186 409 A CA 0.837 52.902 52.037 0.047 0.000 0.624 409 A CB -0.527 18.545 19.000 0.120 0.000 0.822 409 A HN 0.401 nan 8.150 nan 0.000 0.444 413 D N 0.810 121.214 120.400 0.006 0.000 2.346 413 D HA 0.314 4.955 4.640 0.001 0.000 0.255 413 D C -2.178 174.141 176.300 0.030 0.000 1.276 413 D CA -1.577 52.431 54.000 0.013 0.000 0.941 413 D CB 1.893 42.699 40.800 0.010 0.000 1.199 413 D HN -0.142 nan 8.370 nan 0.000 0.537 414 P HA -0.034 nan 4.420 nan 0.000 0.225 414 P C 0.706 178.113 177.300 0.179 0.000 1.148 414 P CA 0.859 64.021 63.100 0.104 0.000 0.779 414 P CB 0.340 32.070 31.700 0.051 0.000 0.780 415 K N -1.011 119.433 120.400 0.072 0.000 2.404 415 K HA 0.020 4.341 4.320 0.001 0.000 0.194 415 K C 0.373 176.911 176.600 -0.104 0.000 1.023 415 K CA -0.016 56.291 56.287 0.034 0.000 1.094 415 K CB -0.051 32.460 32.500 0.019 0.000 0.841 415 K HN 0.065 nan 8.250 nan 0.000 0.523 416 D N 2.001 122.301 120.400 -0.166 0.000 2.359 416 D HA -0.011 4.630 4.640 0.001 0.000 0.250 416 D C 1.034 176.977 176.300 -0.594 0.000 1.264 416 D CA -0.182 53.669 54.000 -0.247 0.000 0.911 416 D CB 0.519 41.240 40.800 -0.131 0.000 1.056 416 D HN 0.216 nan 8.370 nan 0.000 0.499 417 I N 1.320 121.602 120.570 -0.480 0.000 3.059 417 I HA 0.071 4.242 4.170 0.001 0.000 0.270 417 I C 1.740 177.697 176.117 -0.267 0.000 1.238 417 I CA 0.107 61.076 61.300 -0.550 0.000 1.478 417 I CB 0.047 37.930 38.000 -0.194 0.000 1.097 417 I HN 0.240 nan 8.210 nan 0.000 0.455 418 A N 1.821 124.536 122.820 -0.176 0.000 1.902 418 A HA -0.092 4.229 4.320 0.001 0.000 0.217 418 A C 2.399 179.946 177.584 -0.061 0.000 1.181 418 A CA 2.086 54.071 52.037 -0.086 0.000 0.623 418 A CB -1.065 17.895 19.000 -0.067 0.000 0.818 418 A HN 0.327 nan 8.150 nan 0.000 0.443 419 V N -0.059 119.803 119.914 -0.087 0.000 2.332 419 V HA -0.325 3.795 4.120 0.001 0.000 0.248 419 V C 2.275 178.430 176.094 0.101 0.000 1.055 419 V CA 2.340 64.639 62.300 -0.002 0.000 1.038 419 V CB -1.239 30.591 31.823 0.012 0.000 0.651 419 V HN 0.754 nan 8.190 nan 0.000 0.450 420 H N -0.062 119.014 119.070 0.010 0.000 2.321 420 H HA -0.124 4.433 4.556 0.001 0.000 0.300 420 H C 2.339 177.679 175.328 0.021 0.000 1.087 420 H CA 1.131 57.188 56.048 0.015 0.000 1.319 420 H CB -0.099 29.668 29.762 0.008 0.000 1.379 420 H HN 0.488 nan 8.280 nan 0.000 0.501 421 A N 1.213 124.112 122.820 0.133 0.000 1.930 421 A HA -0.065 4.256 4.320 0.001 0.000 0.217 421 A C 2.547 180.167 177.584 0.061 0.000 1.175 421 A CA 1.224 53.307 52.037 0.077 0.000 0.627 421 A CB -0.764 18.261 19.000 0.041 0.000 0.815 421 A HN 0.462 nan 8.150 nan 0.000 0.443 422 A N -0.389 122.461 122.820 0.049 0.000 1.969 422 A HA 0.012 4.333 4.320 0.001 0.000 0.218 422 A C 2.143 179.750 177.584 0.038 0.000 1.169 422 A CA 1.360 53.417 52.037 0.033 0.000 0.635 422 A CB -0.516 18.494 19.000 0.018 0.000 0.810 422 A HN 0.463 nan 8.150 nan 0.000 0.445 423 L N -0.849 120.415 121.223 0.069 0.000 2.056 423 L HA -0.184 4.157 4.340 0.001 0.000 0.207 423 L C 3.102 180.058 176.870 0.145 0.000 1.078 423 L CA 1.110 55.998 54.840 0.080 0.000 0.749 423 L CB -0.447 41.695 42.059 0.138 0.000 0.901 423 L HN 0.429 nan 8.230 nan 0.000 0.433 424 A N -0.639 122.265 122.820 0.141 0.000 1.933 424 A HA -0.144 4.176 4.320 0.001 0.000 0.218 424 A C 2.311 179.957 177.584 0.104 0.000 1.175 424 A CA 1.667 53.785 52.037 0.136 0.000 0.628 424 A CB -0.775 18.273 19.000 0.080 0.000 0.814 424 A HN 0.200 nan 8.150 nan 0.000 0.444 425 V N -0.444 119.509 119.914 0.065 0.000 2.295 425 V HA -0.206 3.914 4.120 0.001 0.000 0.246 425 V C 2.784 178.899 176.094 0.035 0.000 1.049 425 V CA 2.355 64.682 62.300 0.044 0.000 1.024 425 V CB -0.704 31.137 31.823 0.029 0.000 0.648 425 V HN 0.550 nan 8.190 nan 0.000 0.447 426 S N -1.743 113.957 115.700 0.000 0.000 2.383 426 S HA -0.158 4.313 4.470 0.001 0.000 0.227 426 S C 1.906 176.472 174.600 -0.056 0.000 1.026 426 S CA 0.862 59.033 58.200 -0.048 0.000 0.981 426 S CB -0.371 62.765 63.200 -0.108 0.000 0.818 426 S HN 0.633 nan 8.310 nan 0.000 0.472 427 H N 1.135 120.226 119.070 0.035 0.000 2.353 427 H HA -0.029 4.528 4.556 0.001 0.000 0.300 427 H C 2.379 177.740 175.328 0.054 0.000 1.090 427 H CA 1.731 57.802 56.048 0.038 0.000 1.327 427 H CB -0.675 29.099 29.762 0.019 0.000 1.383 427 H HN 0.332 nan 8.280 nan 0.000 0.508 428 T N 1.398 116.046 114.554 0.157 0.000 2.777 428 T HA -0.110 4.241 4.350 0.001 0.000 0.266 428 T C 1.903 176.677 174.700 0.123 0.000 1.040 428 T CA 1.059 63.226 62.100 0.111 0.000 1.141 428 T CB -0.054 68.852 68.868 0.063 0.000 0.868 428 T HN 0.361 nan 8.240 nan 0.000 0.444 429 N N 1.108 119.857 118.700 0.083 0.000 2.069 429 N HA -0.104 4.637 4.740 0.001 0.000 0.191 429 N C 1.874 177.424 175.510 0.067 0.000 1.031 429 N CA 1.155 54.242 53.050 0.061 0.000 0.852 429 N CB -0.394 38.112 38.487 0.033 0.000 1.018 429 N HN 0.568 nan 8.380 nan 0.000 0.423 430 E N -0.077 120.165 120.200 0.071 0.000 2.051 430 E HA -0.228 4.123 4.350 0.001 0.000 0.192 430 E C 1.991 178.641 176.600 0.082 0.000 0.991 430 E CA 0.852 57.289 56.400 0.062 0.000 0.799 430 E CB -0.108 29.628 29.700 0.060 0.000 0.748 430 E HN 0.441 nan 8.360 nan 0.000 0.449 431 H N 0.499 119.596 119.070 0.044 0.000 2.319 431 H HA -0.114 4.442 4.556 0.001 0.000 0.299 431 H C 1.720 177.062 175.328 0.025 0.000 1.092 431 H CA 1.852 57.922 56.048 0.037 0.000 1.302 431 H CB 0.124 29.911 29.762 0.043 0.000 1.373 431 H HN 0.162 nan 8.280 nan 0.000 0.497 432 N N 0.750 119.527 118.700 0.129 0.000 2.084 432 N HA -0.100 4.641 4.740 0.001 0.000 0.190 432 N C 2.151 177.649 175.510 -0.021 0.000 1.030 432 N CA 1.416 54.503 53.050 0.061 0.000 0.849 432 N CB -0.704 37.841 38.487 0.097 0.000 1.012 432 N HN 0.440 nan 8.380 nan 0.000 0.423 433 A N 1.487 124.303 122.820 -0.007 0.000 1.877 433 A HA -0.128 4.192 4.320 0.001 0.000 0.216 433 A C 2.022 179.582 177.584 -0.041 0.000 1.186 433 A CA 1.409 53.435 52.037 -0.017 0.000 0.620 433 A CB -0.518 18.480 19.000 -0.002 0.000 0.822 433 A HN 0.232 nan 8.150 nan 0.000 0.443 434 N N 0.400 119.062 118.700 -0.064 0.000 2.166 434 N HA -0.092 4.649 4.740 0.001 0.000 0.186 434 N C 1.834 177.278 175.510 -0.111 0.000 1.019 434 N CA 1.489 54.491 53.050 -0.080 0.000 0.856 434 N CB -0.535 37.901 38.487 -0.085 0.000 0.993 434 N HN 0.486 nan 8.380 nan 0.000 0.426 435 A N 0.913 123.627 122.820 -0.177 0.000 1.898 435 A HA 0.083 4.403 4.320 0.001 0.000 0.216 435 A C 2.370 179.912 177.584 -0.071 0.000 1.181 435 A CA 1.731 53.677 52.037 -0.151 0.000 0.620 435 A CB -0.780 18.098 19.000 -0.204 0.000 0.819 435 A HN 0.293 nan 8.150 nan 0.000 0.442 436 A N -0.365 122.422 122.820 -0.055 0.000 1.883 436 A HA -0.075 4.246 4.320 0.001 0.000 0.217 436 A C 2.141 179.711 177.584 -0.024 0.000 1.186 436 A CA 1.819 53.836 52.037 -0.033 0.000 0.624 436 A CB -0.653 18.330 19.000 -0.028 0.000 0.822 436 A HN 0.714 nan 8.150 nan 0.000 0.444 437 L N -0.300 120.910 121.223 -0.023 0.000 2.046 437 L HA -0.024 4.317 4.340 0.001 0.000 0.208 437 L C 2.641 179.513 176.870 0.002 0.000 1.077 437 L CA 2.173 57.008 54.840 -0.008 0.000 0.747 437 L CB -0.831 41.223 42.059 -0.009 0.000 0.896 437 L HN 0.338 nan 8.230 nan 0.000 0.432 438 A N -1.547 121.267 122.820 -0.011 0.000 1.902 438 A HA -0.226 4.095 4.320 0.001 0.000 0.217 438 A C 2.526 180.122 177.584 0.020 0.000 1.181 438 A CA 1.913 53.950 52.037 -0.000 0.000 0.623 438 A CB -1.145 17.844 19.000 -0.018 0.000 0.818 438 A HN 0.542 nan 8.150 nan 0.000 0.443 439 S N -0.712 114.997 115.700 0.014 0.000 2.356 439 S HA -0.161 4.310 4.470 0.001 0.000 0.223 439 S C 1.954 176.598 174.600 0.073 0.000 1.032 439 S CA 1.629 59.849 58.200 0.034 0.000 1.005 439 S CB -0.455 62.748 63.200 0.006 0.000 0.867 439 S HN 0.519 nan 8.310 nan 0.000 0.449 440 L N 1.834 123.088 121.223 0.050 0.000 2.046 440 L HA 0.059 4.399 4.340 0.001 0.000 0.208 440 L C 2.408 179.374 176.870 0.161 0.000 1.077 440 L CA 1.758 56.653 54.840 0.092 0.000 0.747 440 L CB -0.627 41.454 42.059 0.036 0.000 0.896 440 L HN 0.232 nan 8.230 nan 0.000 0.432 441 R N -0.629 119.931 120.500 0.101 0.000 2.115 441 R HA -0.044 4.297 4.340 0.001 0.000 0.230 441 R C 2.252 178.608 176.300 0.094 0.000 1.111 441 R CA 1.050 57.203 56.100 0.088 0.000 0.976 441 R CB -0.571 29.758 30.300 0.048 0.000 0.870 441 R HN 0.522 nan 8.270 nan 0.000 0.445 442 A N 0.498 123.378 122.820 0.100 0.000 1.902 442 A HA -0.205 4.116 4.320 0.001 0.000 0.217 442 A C 1.875 179.536 177.584 0.129 0.000 1.181 442 A CA 1.128 53.219 52.037 0.091 0.000 0.623 442 A CB -0.780 18.271 19.000 0.085 0.000 0.818 442 A HN 0.573 nan 8.150 nan 0.000 0.443 443 W N 0.525 121.822 121.300 -0.004 0.000 2.354 443 W HA -0.120 4.540 4.660 0.000 0.000 0.315 443 W C 1.833 178.351 176.519 -0.003 0.000 1.206 443 W CA 1.946 59.289 57.345 -0.003 0.000 1.290 443 W CB -0.255 29.203 29.460 -0.003 0.000 1.152 443 W HN 0.237 nan 8.180 nan 0.000 0.489 444 L N -0.061 121.287 121.223 0.209 0.000 2.109 444 L HA -0.051 4.290 4.340 0.001 0.000 0.207 444 L C 1.193 178.020 176.870 -0.072 0.000 1.086 444 L CA 0.511 55.369 54.840 0.030 0.000 0.760 444 L CB -0.910 41.250 42.059 0.167 0.000 0.910 444 L HN -0.082 nan 8.230 nan 0.000 0.437 445 L N 0.000 121.207 121.223 -0.026 0.000 2.949 445 L HA 0.000 4.341 4.340 0.001 0.000 0.249 445 L CA 0.000 54.819 54.840 -0.036 0.000 0.813 445 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 445 L HN 0.000 nan 8.230 nan 0.000 0.502