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_E DATA FIRST_RESID 348 DATA SEQUENCE MDSRLQRIHA EIKNSLKIDN LDVNRCIEAL DELASLQVTM QQAQKHTEMI DATA SEQUENCE TTLKKIRRFK VSQVIMEKST MLYNKFKNMF LVXXXXSVLE 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 0.000 176.295 176.300 -0.009 0.000 1.140 348 M CA 0.000 55.302 55.300 0.003 0.000 0.988 348 M CB 0.000 32.604 32.600 0.006 0.000 1.302 349 D N 0.710 121.139 120.400 0.048 0.000 2.123 349 D HA -0.077 4.563 4.640 -0.000 0.000 0.196 349 D C 1.806 178.176 176.300 0.116 0.000 0.992 349 D CA 2.290 56.372 54.000 0.136 0.000 0.833 349 D CB -0.058 40.855 40.800 0.188 0.000 0.954 349 D HN 0.659 nan 8.370 nan 0.000 0.455 350 S N -0.541 115.200 115.700 0.069 0.000 2.489 350 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 350 S C 1.888 176.508 174.600 0.034 0.000 0.995 350 S CA 0.177 58.412 58.200 0.058 0.000 0.934 350 S CB 0.192 63.417 63.200 0.042 0.000 0.771 350 S HN 0.107 nan 8.310 nan 0.000 0.522 351 R N 0.860 121.366 120.500 0.010 0.000 2.062 351 R HA 0.211 4.551 4.340 -0.000 0.000 0.229 351 R C 2.174 178.462 176.300 -0.020 0.000 1.128 351 R CA 1.220 57.318 56.100 -0.003 0.000 0.960 351 R CB -0.381 29.914 30.300 -0.009 0.000 0.855 351 R HN 0.423 nan 8.270 nan 0.000 0.432 352 L N 0.240 121.412 121.223 -0.086 0.000 2.141 352 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 352 L C 2.647 179.513 176.870 -0.006 0.000 1.094 352 L CA 1.144 55.894 54.840 -0.150 0.000 0.763 352 L CB -0.369 41.368 42.059 -0.536 0.000 0.908 352 L HN 0.341 nan 8.230 nan 0.000 0.437 353 Q N 0.031 119.882 119.800 0.085 0.000 2.084 353 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 353 Q C 2.427 178.488 176.000 0.102 0.000 0.978 353 Q CA 1.446 57.347 55.803 0.163 0.000 0.844 353 Q CB 0.081 28.912 28.738 0.154 0.000 0.898 353 Q HN 0.297 nan 8.270 nan 0.000 0.426 354 R N -0.133 120.404 120.500 0.061 0.000 2.092 354 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 354 R C 2.139 178.464 176.300 0.043 0.000 1.119 354 R CA 1.049 57.172 56.100 0.039 0.000 0.970 354 R CB -0.094 30.222 30.300 0.026 0.000 0.864 354 R HN 0.339 nan 8.270 nan 0.000 0.440 355 I N -0.891 119.711 120.570 0.053 0.000 2.315 355 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 355 I C 2.403 178.581 176.117 0.102 0.000 1.117 355 I CA 1.138 62.471 61.300 0.056 0.000 1.404 355 I CB -0.337 37.687 38.000 0.040 0.000 1.071 355 I HN 0.329 nan 8.210 nan 0.000 0.419 356 H N 0.690 119.756 119.070 -0.005 0.000 2.357 356 H HA -0.135 4.421 4.556 -0.000 0.000 0.301 356 H C 2.313 177.631 175.328 -0.016 0.000 1.082 356 H CA 1.120 57.162 56.048 -0.010 0.000 1.342 356 H CB 0.328 30.094 29.762 0.008 0.000 1.389 356 H HN 0.345 nan 8.280 nan 0.000 0.511 357 A N 1.218 124.020 122.820 -0.031 0.000 1.902 357 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 357 A C 2.238 179.786 177.584 -0.060 0.000 1.181 357 A CA 1.504 53.483 52.037 -0.098 0.000 0.623 357 A CB -0.311 18.657 19.000 -0.054 0.000 0.818 357 A HN 0.432 nan 8.150 nan 0.000 0.443 358 E N 0.092 120.282 120.200 -0.017 0.000 2.070 358 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 358 E C 1.931 178.518 176.600 -0.022 0.000 1.004 358 E CA 1.389 57.781 56.400 -0.012 0.000 0.805 358 E CB -0.485 29.218 29.700 0.006 0.000 0.744 358 E HN 0.741 nan 8.360 nan 0.000 0.451 359 I N 0.638 121.204 120.570 -0.007 0.000 2.226 359 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 359 I C 2.292 178.366 176.117 -0.071 0.000 1.100 359 I CA 1.234 62.521 61.300 -0.022 0.000 1.374 359 I CB -0.117 37.905 38.000 0.036 0.000 1.057 359 I HN 0.016 nan 8.210 nan 0.000 0.413 360 K N 0.422 120.767 120.400 -0.091 0.000 2.062 360 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 360 K C 1.911 178.452 176.600 -0.098 0.000 1.051 360 K CA 1.112 57.326 56.287 -0.123 0.000 0.941 360 K CB -0.123 32.268 32.500 -0.181 0.000 0.719 360 K HN 0.218 nan 8.250 nan 0.000 0.440 361 N N 0.439 119.093 118.700 -0.078 0.000 2.188 361 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 361 N C 1.735 177.219 175.510 -0.044 0.000 1.018 361 N CA 1.634 54.651 53.050 -0.054 0.000 0.858 361 N CB -0.193 38.269 38.487 -0.042 0.000 0.989 361 N HN 0.199 nan 8.380 nan 0.000 0.426 362 S N -0.034 115.637 115.700 -0.048 0.000 2.489 362 S HA 0.077 4.547 4.470 -0.000 0.000 0.228 362 S C 1.483 176.053 174.600 -0.050 0.000 0.995 362 S CA 0.296 58.475 58.200 -0.036 0.000 0.934 362 S CB -0.222 62.960 63.200 -0.030 0.000 0.771 362 S HN 0.217 nan 8.310 nan 0.000 0.522 363 L N 0.387 121.548 121.223 -0.104 0.000 2.791 363 L HA 0.355 4.695 4.340 -0.000 0.000 0.239 363 L C 0.049 176.887 176.870 -0.054 0.000 1.203 363 L CA -0.256 54.489 54.840 -0.158 0.000 1.002 363 L CB -0.103 41.716 42.059 -0.400 0.000 1.295 363 L HN 0.068 nan 8.230 nan 0.000 0.504 364 K N 0.721 121.110 120.400 -0.017 0.000 2.379 364 K HA 0.115 4.435 4.320 -0.000 0.000 0.284 364 K C 1.160 177.789 176.600 0.048 0.000 1.044 364 K CA -0.362 55.930 56.287 0.009 0.000 0.974 364 K CB 1.198 33.696 32.500 -0.003 0.000 0.962 364 K HN -0.039 nan 8.250 nan 0.000 0.474 365 I N 2.834 123.442 120.570 0.064 0.000 2.151 365 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 365 I C 1.579 177.728 176.117 0.053 0.000 1.080 365 I CA 1.663 63.012 61.300 0.081 0.000 1.339 365 I CB -0.900 37.139 38.000 0.066 0.000 1.039 365 I HN 0.732 nan 8.210 nan 0.000 0.409 366 D N -0.600 119.821 120.400 0.034 0.000 2.352 366 D HA -0.115 4.525 4.640 -0.000 0.000 0.232 366 D C 0.788 177.101 176.300 0.023 0.000 1.055 366 D CA 0.287 54.301 54.000 0.024 0.000 0.891 366 D CB -0.562 40.248 40.800 0.015 0.000 0.897 366 D HN 0.331 nan 8.370 nan 0.000 0.529 367 N N 0.422 119.140 118.700 0.029 0.000 2.581 367 N HA 0.072 4.811 4.740 -0.000 0.000 0.274 367 N C -0.745 174.786 175.510 0.035 0.000 1.629 367 N CA -0.273 52.793 53.050 0.025 0.000 0.884 367 N CB 0.443 38.939 38.487 0.015 0.000 1.423 367 N HN 0.063 nan 8.380 nan 0.000 0.507 368 L N 1.123 122.380 121.223 0.056 0.000 2.628 368 L HA -0.009 4.331 4.340 -0.000 0.000 0.274 368 L C 0.379 177.287 176.870 0.064 0.000 1.209 368 L CA 0.777 55.668 54.840 0.084 0.000 0.930 368 L CB 0.158 42.292 42.059 0.125 0.000 1.183 368 L HN 0.102 nan 8.230 nan 0.000 0.492 369 D N 3.238 123.670 120.400 0.052 0.000 2.434 369 D HA 0.163 4.802 4.640 -0.000 0.000 0.275 369 D C 0.778 177.104 176.300 0.043 0.000 1.172 369 D CA -0.315 53.708 54.000 0.039 0.000 0.916 369 D CB 1.408 42.220 40.800 0.020 0.000 1.041 369 D HN 0.180 nan 8.370 nan 0.000 0.501 370 V N 3.082 123.036 119.914 0.066 0.000 2.332 370 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 370 V C 2.026 178.149 176.094 0.049 0.000 1.055 370 V CA 1.457 63.804 62.300 0.078 0.000 1.038 370 V CB -0.250 31.628 31.823 0.092 0.000 0.651 370 V HN 0.518 nan 8.190 nan 0.000 0.450 371 N N 0.078 118.801 118.700 0.037 0.000 2.120 371 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 371 N C 1.958 177.480 175.510 0.021 0.000 1.024 371 N CA 1.515 54.582 53.050 0.028 0.000 0.852 371 N CB -0.479 38.021 38.487 0.023 0.000 1.003 371 N HN 0.474 nan 8.380 nan 0.000 0.424 372 R N 0.599 121.109 120.500 0.017 0.000 2.081 372 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 372 R C 2.469 178.774 176.300 0.007 0.000 1.131 372 R CA 1.270 57.376 56.100 0.010 0.000 0.960 372 R CB -0.632 29.671 30.300 0.006 0.000 0.856 372 R HN 0.273 nan 8.270 nan 0.000 0.436 373 C N 0.339 119.642 119.300 0.005 0.000 2.432 373 C HA -0.047 4.413 4.460 -0.000 0.000 0.277 373 C C 2.533 177.530 174.990 0.011 0.000 1.249 373 C CA 0.750 59.765 59.018 -0.004 0.000 1.725 373 C CB -0.961 26.766 27.740 -0.022 0.000 2.028 373 C HN 0.623 nan 8.230 nan 0.000 0.477 374 I N 0.897 121.480 120.570 0.022 0.000 2.151 374 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 374 I C 2.658 178.788 176.117 0.023 0.000 1.080 374 I CA 1.784 63.100 61.300 0.027 0.000 1.339 374 I CB -0.653 37.365 38.000 0.031 0.000 1.039 374 I HN 0.443 nan 8.210 nan 0.000 0.409 375 E N 0.890 121.102 120.200 0.019 0.000 2.085 375 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 375 E C 2.322 178.934 176.600 0.020 0.000 0.994 375 E CA 1.590 58.001 56.400 0.018 0.000 0.801 375 E CB -0.366 29.343 29.700 0.014 0.000 0.743 375 E HN 0.552 nan 8.360 nan 0.000 0.453 376 A N 1.309 124.141 122.820 0.019 0.000 1.883 376 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 376 A C 2.403 180.007 177.584 0.033 0.000 1.186 376 A CA 1.360 53.411 52.037 0.024 0.000 0.624 376 A CB -0.776 18.237 19.000 0.022 0.000 0.822 376 A HN 0.188 nan 8.150 nan 0.000 0.444 377 L N -0.682 120.562 121.223 0.034 0.000 2.201 377 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 377 L C 1.884 178.779 176.870 0.041 0.000 1.105 377 L CA 1.090 55.958 54.840 0.046 0.000 0.775 377 L CB -0.545 41.541 42.059 0.045 0.000 0.913 377 L HN 0.262 nan 8.230 nan 0.000 0.440 378 D N -0.113 120.305 120.400 0.030 0.000 2.123 378 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 378 D C 2.078 178.391 176.300 0.022 0.000 0.976 378 D CA 0.856 54.870 54.000 0.023 0.000 0.831 378 D CB 0.027 40.838 40.800 0.019 0.000 0.974 378 D HN 0.294 nan 8.370 nan 0.000 0.469 379 E N 0.173 120.387 120.200 0.023 0.000 2.058 379 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 379 E C 2.116 178.734 176.600 0.029 0.000 0.997 379 E CA 0.543 56.956 56.400 0.022 0.000 0.801 379 E CB -0.080 29.633 29.700 0.021 0.000 0.746 379 E HN 0.065 nan 8.360 nan 0.000 0.450 380 L N 0.906 122.156 121.223 0.044 0.000 2.012 380 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 380 L C 2.246 179.149 176.870 0.055 0.000 1.073 380 L CA 2.311 57.194 54.840 0.072 0.000 0.748 380 L CB -0.799 41.327 42.059 0.111 0.000 0.891 380 L HN 0.106 nan 8.230 nan 0.000 0.431 381 A N -1.364 121.476 122.820 0.032 0.000 2.015 381 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 381 A C 2.387 179.963 177.584 -0.014 0.000 1.163 381 A CA 1.563 53.597 52.037 -0.004 0.000 0.646 381 A CB -0.903 18.096 19.000 -0.003 0.000 0.806 381 A HN 0.654 nan 8.150 nan 0.000 0.448 382 S N -0.821 114.879 115.700 0.000 0.000 2.522 382 S HA 0.233 4.703 4.470 -0.000 0.000 0.227 382 S C 0.537 175.134 174.600 -0.005 0.000 0.986 382 S CA -0.160 58.038 58.200 -0.003 0.000 0.929 382 S CB -0.588 62.614 63.200 0.002 0.000 0.769 382 S HN 0.359 nan 8.310 nan 0.000 0.529 383 L N 1.281 122.504 121.223 0.000 0.000 2.379 383 L HA 0.436 4.776 4.340 -0.000 0.000 0.269 383 L C 0.262 177.127 176.870 -0.010 0.000 1.084 383 L CA -0.659 54.183 54.840 0.003 0.000 0.802 383 L CB 0.861 42.932 42.059 0.019 0.000 1.175 383 L HN 0.093 nan 8.230 nan 0.000 0.448 384 Q N 1.936 121.731 119.800 -0.007 0.000 2.503 384 Q HA 0.299 4.639 4.340 -0.000 0.000 0.227 384 Q C -1.088 174.916 176.000 0.007 0.000 1.109 384 Q CA -0.447 55.347 55.803 -0.015 0.000 0.922 384 Q CB 1.279 30.008 28.738 -0.016 0.000 1.249 384 Q HN 0.382 nan 8.270 nan 0.000 0.530 385 V N 2.438 122.368 119.914 0.025 0.000 2.461 385 V HA 0.177 4.296 4.120 -0.000 0.000 0.275 385 V C 0.819 176.961 176.094 0.080 0.000 1.047 385 V CA -0.584 61.769 62.300 0.088 0.000 0.955 385 V CB 0.847 32.806 31.823 0.227 0.000 0.988 385 V HN 0.707 nan 8.190 nan 0.000 0.471 386 T N 2.036 116.625 114.554 0.059 0.000 2.882 386 T HA 0.303 4.653 4.350 -0.000 0.000 0.287 386 T C 1.090 175.810 174.700 0.033 0.000 1.014 386 T CA -0.526 61.590 62.100 0.026 0.000 1.049 386 T CB 1.057 69.926 68.868 0.001 0.000 1.001 386 T HN 0.556 nan 8.240 nan 0.000 0.525 387 M N 0.607 120.169 119.600 -0.062 0.000 2.279 387 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 387 M C 2.282 178.479 176.300 -0.171 0.000 1.062 387 M CA 1.544 56.703 55.300 -0.235 0.000 1.099 387 M CB -0.338 32.002 32.600 -0.432 0.000 1.394 387 M HN 0.795 nan 8.290 nan 0.000 0.426 388 Q N -0.528 119.226 119.800 -0.077 0.000 2.083 388 Q HA -0.199 4.141 4.340 -0.000 0.000 0.198 388 Q C 1.935 177.960 176.000 0.042 0.000 0.969 388 Q CA 1.383 57.170 55.803 -0.026 0.000 0.838 388 Q CB -0.074 28.653 28.738 -0.018 0.000 0.900 388 Q HN 0.614 nan 8.270 nan 0.000 0.436 389 Q N -0.039 119.799 119.800 0.063 0.000 2.119 389 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 389 Q C 1.874 177.989 176.000 0.193 0.000 0.972 389 Q CA 1.263 57.132 55.803 0.110 0.000 0.847 389 Q CB -0.049 28.734 28.738 0.075 0.000 0.903 389 Q HN 0.341 nan 8.270 nan 0.000 0.433 390 A N 0.092 123.037 122.820 0.209 0.000 2.167 390 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 390 A C 1.866 179.666 177.584 0.360 0.000 1.151 390 A CA 0.793 53.011 52.037 0.302 0.000 0.735 390 A CB -0.201 19.087 19.000 0.480 0.000 0.802 390 A HN 0.199 nan 8.150 nan 0.000 0.467 391 Q N 0.642 120.601 119.800 0.265 0.000 2.112 391 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 391 Q C 0.918 176.995 176.000 0.130 0.000 0.987 391 Q CA 1.724 57.655 55.803 0.213 0.000 0.858 391 Q CB -0.082 28.711 28.738 0.091 0.000 0.905 391 Q HN 0.349 nan 8.270 nan 0.000 0.420 392 K N -0.253 120.186 120.400 0.065 0.000 2.500 392 K HA 0.102 4.422 4.320 -0.000 0.000 0.206 392 K C -0.146 176.207 176.600 -0.412 0.000 1.034 392 K CA 0.154 56.354 56.287 -0.145 0.000 1.179 392 K CB 0.293 32.674 32.500 -0.199 0.000 0.884 392 K HN 0.373 nan 8.250 nan 0.000 0.493 393 H N -0.474 118.583 119.070 -0.021 0.000 2.665 393 H HA 0.073 4.628 4.556 -0.000 0.000 0.248 393 H C 0.853 176.066 175.328 -0.192 0.000 1.175 393 H CA 0.209 56.199 56.048 -0.097 0.000 0.952 393 H CB 0.588 30.287 29.762 -0.106 0.000 1.883 393 H HN 0.122 nan 8.280 nan 0.000 0.623 394 T N -2.015 112.485 114.554 -0.090 0.000 3.007 394 T HA -0.143 4.207 4.350 -0.000 0.000 0.270 394 T C 1.748 176.344 174.700 -0.173 0.000 1.107 394 T CA 1.201 63.199 62.100 -0.170 0.000 1.118 394 T CB 0.450 69.242 68.868 -0.127 0.000 0.889 394 T HN 0.187 nan 8.240 nan 0.000 0.506 395 E N 1.053 121.167 120.200 -0.142 0.000 2.028 395 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 395 E C 2.161 178.565 176.600 -0.327 0.000 0.988 395 E CA 1.071 57.399 56.400 -0.121 0.000 0.799 395 E CB -0.407 29.296 29.700 0.005 0.000 0.755 395 E HN 0.554 nan 8.360 nan 0.000 0.447 396 M N 0.015 119.238 119.600 -0.627 0.000 2.082 396 M HA -0.208 4.272 4.480 -0.000 0.000 0.258 396 M C 1.957 177.975 176.300 -0.470 0.000 1.069 396 M CA 1.703 56.428 55.300 -0.957 0.000 1.102 396 M CB -0.182 32.021 32.600 -0.661 0.000 1.336 396 M HN 0.206 nan 8.290 nan 0.000 0.404 397 I N -0.192 120.143 120.570 -0.391 0.000 2.361 397 I HA -0.288 3.882 4.170 -0.000 0.000 0.251 397 I C 2.099 178.142 176.117 -0.124 0.000 1.133 397 I CA 1.514 62.642 61.300 -0.286 0.000 1.413 397 I CB -0.491 37.262 38.000 -0.410 0.000 1.073 397 I HN 0.372 nan 8.210 nan 0.000 0.424 398 T N -0.226 114.238 114.554 -0.151 0.000 2.821 398 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 398 T C 1.901 176.538 174.700 -0.104 0.000 1.046 398 T CA 1.907 63.942 62.100 -0.108 0.000 1.139 398 T CB -0.274 68.545 68.868 -0.082 0.000 0.871 398 T HN 0.374 nan 8.240 nan 0.000 0.454 399 T N 2.531 117.027 114.554 -0.097 0.000 2.746 399 T HA 0.033 4.383 4.350 -0.000 0.000 0.267 399 T C 1.981 176.639 174.700 -0.070 0.000 1.039 399 T CA 0.850 62.927 62.100 -0.039 0.000 1.142 399 T CB -0.470 68.450 68.868 0.086 0.000 0.866 399 T HN 0.261 nan 8.240 nan 0.000 0.444 400 L N 0.751 121.928 121.223 -0.076 0.000 2.042 400 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 400 L C 2.696 179.487 176.870 -0.132 0.000 1.076 400 L CA 1.528 56.347 54.840 -0.035 0.000 0.749 400 L CB -0.517 41.589 42.059 0.077 0.000 0.893 400 L HN 0.228 nan 8.230 nan 0.000 0.432 401 K N 0.674 120.905 120.400 -0.283 0.000 2.009 401 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 401 K C 2.304 178.739 176.600 -0.275 0.000 1.049 401 K CA 1.695 57.656 56.287 -0.543 0.000 0.929 401 K CB -0.091 32.039 32.500 -0.617 0.000 0.714 401 K HN 0.102 nan 8.250 nan 0.000 0.440 402 K N 1.325 121.628 120.400 -0.162 0.000 2.063 402 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 402 K C 1.902 178.476 176.600 -0.043 0.000 1.048 402 K CA 1.902 58.137 56.287 -0.086 0.000 0.928 402 K CB -0.284 32.183 32.500 -0.055 0.000 0.713 402 K HN 0.481 nan 8.250 nan 0.000 0.442 403 I N -2.147 118.394 120.570 -0.048 0.000 3.735 403 I HA 0.044 4.214 4.170 -0.000 0.000 0.310 403 I C 1.192 177.345 176.117 0.059 0.000 1.270 403 I CA 0.014 61.321 61.300 0.011 0.000 1.207 403 I CB -0.050 37.899 38.000 -0.085 0.000 1.013 403 I HN -0.048 nan 8.210 nan 0.000 0.452 404 R N 1.550 122.051 120.500 0.002 0.000 2.152 404 R HA 0.047 4.387 4.340 -0.000 0.000 0.232 404 R C 1.396 177.722 176.300 0.043 0.000 1.117 404 R CA 0.985 57.094 56.100 0.014 0.000 0.981 404 R CB -0.146 30.131 30.300 -0.038 0.000 0.870 404 R HN 0.406 nan 8.270 nan 0.000 0.451 405 R N -0.231 120.301 120.500 0.054 0.000 2.546 405 R HA 0.091 4.431 4.340 -0.000 0.000 0.320 405 R C -0.391 175.969 176.300 0.100 0.000 1.021 405 R CA -0.242 55.889 56.100 0.052 0.000 1.088 405 R CB 0.070 30.383 30.300 0.022 0.000 1.278 405 R HN 0.068 nan 8.270 nan 0.000 0.557 406 F N 3.472 123.411 119.950 -0.018 0.000 2.662 406 F HA 0.079 4.606 4.527 -0.000 0.000 0.343 406 F C 1.180 176.975 175.800 -0.008 0.000 1.302 406 F CA -0.333 57.660 58.000 -0.012 0.000 1.142 406 F CB 0.389 39.384 39.000 -0.008 0.000 1.524 406 F HN -0.261 nan 8.300 nan 0.000 0.668 407 K N 2.828 123.073 120.400 -0.258 0.000 2.585 407 K HA -0.039 4.281 4.320 -0.000 0.000 0.194 407 K C 1.733 178.158 176.600 -0.291 0.000 1.037 407 K CA 0.504 56.667 56.287 -0.207 0.000 0.964 407 K CB -0.105 32.307 32.500 -0.147 0.000 0.787 407 K HN 0.460 nan 8.250 nan 0.000 0.488 408 V N -0.097 119.464 119.914 -0.589 0.000 3.129 408 V HA -0.032 4.088 4.120 -0.000 0.000 0.259 408 V C 0.854 176.821 176.094 -0.211 0.000 1.116 408 V CA 0.559 62.571 62.300 -0.480 0.000 1.127 408 V CB 0.125 31.493 31.823 -0.758 0.000 0.742 408 V HN 0.114 nan 8.190 nan 0.000 0.474 409 S N -0.697 114.944 115.700 -0.099 0.000 2.776 409 S HA 0.281 4.750 4.470 -0.000 0.000 0.284 409 S C 0.664 175.298 174.600 0.058 0.000 1.160 409 S CA -0.654 57.573 58.200 0.044 0.000 1.051 409 S CB 1.509 64.801 63.200 0.154 0.000 1.037 409 S HN 0.204 nan 8.310 nan 0.000 0.485 410 Q N 2.765 122.580 119.800 0.026 0.000 2.077 410 Q HA -0.109 4.231 4.340 -0.000 0.000 0.206 410 Q C 2.099 178.126 176.000 0.045 0.000 0.989 410 Q CA 1.886 57.706 55.803 0.027 0.000 0.853 410 Q CB -0.536 28.210 28.738 0.014 0.000 0.907 410 Q HN 0.715 nan 8.270 nan 0.000 0.418 411 V N 0.983 120.927 119.914 0.049 0.000 2.358 411 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 411 V C 2.371 178.503 176.094 0.064 0.000 1.047 411 V CA 1.383 63.713 62.300 0.050 0.000 1.035 411 V CB -0.558 31.291 31.823 0.043 0.000 0.658 411 V HN 0.252 nan 8.190 nan 0.000 0.452 412 I N -0.661 119.964 120.570 0.091 0.000 2.226 412 I HA -0.306 3.863 4.170 -0.000 0.000 0.245 412 I C 2.517 178.692 176.117 0.097 0.000 1.100 412 I CA 1.822 63.183 61.300 0.102 0.000 1.374 412 I CB -0.254 37.840 38.000 0.158 0.000 1.057 412 I HN 0.275 nan 8.210 nan 0.000 0.413 413 M N -0.368 119.296 119.600 0.107 0.000 2.213 413 M HA -0.227 4.253 4.480 -0.000 0.000 0.263 413 M C 2.256 178.593 176.300 0.062 0.000 1.062 413 M CA 1.636 56.987 55.300 0.086 0.000 1.105 413 M CB -0.321 32.322 32.600 0.072 0.000 1.385 413 M HN 0.231 nan 8.290 nan 0.000 0.417 414 E N 0.476 120.710 120.200 0.056 0.000 2.076 414 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 414 E C 1.779 178.409 176.600 0.050 0.000 0.979 414 E CA 0.866 57.294 56.400 0.047 0.000 0.807 414 E CB 0.256 29.978 29.700 0.038 0.000 0.761 414 E HN 0.444 nan 8.360 nan 0.000 0.454 415 K N 0.158 120.589 120.400 0.052 0.000 2.116 415 K HA 0.000 4.320 4.320 -0.000 0.000 0.203 415 K C 2.365 179.007 176.600 0.069 0.000 1.052 415 K CA 0.712 57.030 56.287 0.052 0.000 0.952 415 K CB -0.024 32.504 32.500 0.047 0.000 0.729 415 K HN -0.054 nan 8.250 nan 0.000 0.446 416 S N 0.850 116.593 115.700 0.072 0.000 2.359 416 S HA -0.177 4.293 4.470 -0.000 0.000 0.222 416 S C 2.039 176.711 174.600 0.120 0.000 1.038 416 S CA 2.050 60.301 58.200 0.086 0.000 1.051 416 S CB -0.432 62.802 63.200 0.056 0.000 0.944 416 S HN 0.361 nan 8.310 nan 0.000 0.433 417 T N 2.737 117.349 114.554 0.097 0.000 2.684 417 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 417 T C 1.812 176.591 174.700 0.132 0.000 1.036 417 T CA 1.522 63.694 62.100 0.120 0.000 1.148 417 T CB -0.354 68.562 68.868 0.080 0.000 0.863 417 T HN 0.283 nan 8.240 nan 0.000 0.436 418 M N 0.861 120.513 119.600 0.086 0.000 2.065 418 M HA -0.052 4.428 4.480 -0.000 0.000 0.259 418 M C 2.179 178.512 176.300 0.055 0.000 1.069 418 M CA 1.723 57.056 55.300 0.055 0.000 1.110 418 M CB -0.895 31.724 32.600 0.031 0.000 1.328 418 M HN 0.274 nan 8.290 nan 0.000 0.405 419 L N -0.898 120.379 121.223 0.090 0.000 2.017 419 L HA -0.265 4.075 4.340 -0.000 0.000 0.208 419 L C 2.631 179.635 176.870 0.224 0.000 1.073 419 L CA 1.839 56.746 54.840 0.111 0.000 0.745 419 L CB -1.038 41.130 42.059 0.180 0.000 0.894 419 L HN 0.338 nan 8.230 nan 0.000 0.432 420 Y N 1.079 121.468 120.300 0.148 0.000 2.128 420 Y HA -0.314 4.236 4.550 0.000 0.000 0.284 420 Y C 2.551 178.519 175.900 0.114 0.000 1.154 420 Y CA 1.824 60.019 58.100 0.158 0.000 1.149 420 Y CB -0.143 38.359 38.460 0.071 0.000 0.976 420 Y HN 0.240 nan 8.280 nan 0.000 0.505 421 N N 0.950 119.669 118.700 0.032 0.000 2.094 421 N HA -0.252 4.488 4.740 -0.000 0.000 0.191 421 N C 1.815 177.254 175.510 -0.119 0.000 1.023 421 N CA 1.802 54.801 53.050 -0.084 0.000 0.857 421 N CB -0.531 37.965 38.487 0.015 0.000 1.013 421 N HN 0.483 nan 8.380 nan 0.000 0.426 422 K N 0.008 120.343 120.400 -0.108 0.000 2.032 422 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 422 K C 1.760 178.248 176.600 -0.188 0.000 1.048 422 K CA 1.174 57.346 56.287 -0.190 0.000 0.927 422 K CB -0.205 32.110 32.500 -0.308 0.000 0.712 422 K HN -0.011 nan 8.250 nan 0.000 0.441 423 F N 1.457 121.360 119.950 -0.078 0.000 2.186 423 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 423 F C 2.468 178.205 175.800 -0.105 0.000 1.090 423 F CA 1.432 59.407 58.000 -0.041 0.000 1.307 423 F CB -0.482 38.454 39.000 -0.107 0.000 1.019 423 F HN 0.085 nan 8.300 nan 0.000 0.489 424 K N 0.721 121.010 120.400 -0.185 0.000 2.020 424 K HA -0.199 4.121 4.320 -0.000 0.000 0.212 424 K C 1.843 178.420 176.600 -0.037 0.000 1.050 424 K CA 1.981 58.098 56.287 -0.282 0.000 0.929 424 K CB -0.357 31.827 32.500 -0.527 0.000 0.714 424 K HN 0.066 nan 8.250 nan 0.000 0.443 425 N N 0.177 118.857 118.700 -0.033 0.000 2.216 425 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 425 N C 1.757 177.299 175.510 0.053 0.000 1.017 425 N CA 1.471 54.523 53.050 0.004 0.000 0.861 425 N CB -0.223 38.249 38.487 -0.025 0.000 0.986 425 N HN 0.330 nan 8.380 nan 0.000 0.428 426 M N -0.121 119.530 119.600 0.085 0.000 2.082 426 M HA -0.184 4.296 4.480 -0.000 0.000 0.258 426 M C 1.566 177.928 176.300 0.104 0.000 1.069 426 M CA 1.705 57.060 55.300 0.092 0.000 1.102 426 M CB -0.183 32.504 32.600 0.146 0.000 1.336 426 M HN -0.005 nan 8.290 nan 0.000 0.404 427 F N -0.360 119.597 119.950 0.012 0.000 2.234 427 F HA -0.147 4.380 4.527 0.000 0.000 0.299 427 F C 1.649 177.449 175.800 -0.000 0.000 1.087 427 F CA 0.460 58.468 58.000 0.014 0.000 1.340 427 F CB -0.055 38.953 39.000 0.014 0.000 1.031 427 F HN 0.140 nan 8.300 nan 0.000 0.500 428 L N 0.218 121.545 121.223 0.173 0.000 2.718 428 L HA 0.227 4.567 4.340 -0.000 0.000 0.242 428 L C -0.304 176.595 176.870 0.048 0.000 1.203 428 L CA 0.370 55.263 54.840 0.090 0.000 1.011 428 L CB -0.475 41.617 42.059 0.056 0.000 1.250 428 L HN -0.192 nan 8.230 nan 0.000 0.437 435 V N 1.424 121.369 119.914 0.052 0.000 2.323 435 V HA -0.076 4.044 4.120 -0.000 0.000 0.244 435 V C 2.485 178.645 176.094 0.109 0.000 1.041 435 V CA 1.866 64.205 62.300 0.064 0.000 1.025 435 V CB -1.020 30.844 31.823 0.068 0.000 0.656 435 V HN 0.844 nan 8.190 nan 0.000 0.451 436 L N 0.535 121.843 121.223 0.143 0.000 2.189 436 L HA -0.222 4.118 4.340 -0.000 0.000 0.214 436 L C 2.321 179.308 176.870 0.195 0.000 1.097 436 L CA 2.289 57.261 54.840 0.219 0.000 0.764 436 L CB -0.575 41.559 42.059 0.125 0.000 0.900 436 L HN 0.485 nan 8.230 nan 0.000 0.436 437 E N -1.088 119.178 120.200 0.109 0.000 2.112 437 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 437 E C 2.019 178.651 176.600 0.054 0.000 0.979 437 E CA 1.250 57.696 56.400 0.076 0.000 0.814 437 E CB 0.057 29.785 29.700 0.046 0.000 0.762 437 E HN 0.446 nan 8.360 nan 0.000 0.460 438 V N 1.210 121.145 119.914 0.036 0.000 2.270 438 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 438 V C 2.157 178.221 176.094 -0.051 0.000 1.043 438 V CA 1.863 64.160 62.300 -0.004 0.000 1.014 438 V CB -0.382 31.436 31.823 -0.009 0.000 0.645 438 V HN 0.376 nan 8.190 nan 0.000 0.447 439 L N -4.162 116.997 121.223 -0.107 0.000 2.766 439 L HA 0.537 4.877 4.340 -0.000 0.000 0.242 439 L C 0.170 176.708 176.870 -0.553 0.000 1.136 439 L CA 0.504 55.159 54.840 -0.309 0.000 0.933 439 L CB -0.255 41.572 42.059 -0.387 0.000 1.241 439 L HN 0.063 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