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 1p3k_1_A DATA FIRST_RESID 439 DATA SEQUENCE HRYRPGTVAL REIRRYQKST ELLIRKLPFQ RLVREIAQDF KTDLRFQSSA DATA SEQUENCE VMALQEASEA YLVALFEDTN LCAIHAKRVA IMPKDIQLAR RIRGERA 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 439 H HA 0.000 nan 4.556 nan 0.000 0.296 439 H C 0.000 175.227 175.328 -0.168 0.000 0.993 439 H CA 0.000 55.961 56.048 -0.146 0.000 1.023 439 H CB 0.000 29.654 29.762 -0.181 0.000 1.292 440 R N 3.539 123.516 120.500 -0.871 0.000 2.633 440 R HA 0.224 4.564 4.340 -0.000 0.000 0.255 440 R C -1.679 174.304 176.300 -0.529 0.000 1.106 440 R CA -0.497 55.345 56.100 -0.429 0.000 0.959 440 R CB 1.387 31.564 30.300 -0.206 0.000 1.259 440 R HN 0.456 nan 8.270 nan 0.000 0.453 441 Y N 2.681 122.949 120.300 -0.054 0.000 2.299 441 Y HA 0.367 4.917 4.550 0.000 0.000 0.326 441 Y C 0.850 176.732 175.900 -0.029 0.000 1.164 441 Y CA -0.497 57.596 58.100 -0.012 0.000 1.234 441 Y CB 1.066 39.566 38.460 0.066 0.000 1.219 441 Y HN 0.225 nan 8.280 nan 0.000 0.497 442 R N 3.540 124.130 120.500 0.150 0.000 2.643 442 R HA 0.156 4.496 4.340 -0.000 0.000 0.270 442 R C -2.492 173.851 176.300 0.073 0.000 1.061 442 R CA -1.721 54.422 56.100 0.071 0.000 1.107 442 R CB -0.199 30.129 30.300 0.048 0.000 0.999 442 R HN 0.365 nan 8.270 nan 0.000 0.460 443 P HA -0.064 nan 4.420 nan 0.000 0.265 443 P C 0.724 178.037 177.300 0.022 0.000 1.187 443 P CA 0.935 64.054 63.100 0.032 0.000 0.766 443 P CB 0.546 32.258 31.700 0.020 0.000 0.820 444 G N 1.660 110.467 108.800 0.011 0.000 2.317 444 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.227 444 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.227 444 G C 1.354 176.244 174.900 -0.016 0.000 1.042 444 G CA 0.557 45.656 45.100 -0.002 0.000 0.623 444 G HN 0.471 nan 8.290 nan 0.000 0.509 445 T N 0.976 115.524 114.554 -0.010 0.000 2.708 445 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 445 T C 2.456 177.080 174.700 -0.127 0.000 1.037 445 T CA 2.067 64.137 62.100 -0.050 0.000 1.146 445 T CB -0.214 68.650 68.868 -0.008 0.000 0.865 445 T HN 0.370 nan 8.240 nan 0.000 0.435 446 V N 1.379 121.223 119.914 -0.117 0.000 2.719 446 V HA -0.008 4.112 4.120 -0.000 0.000 0.252 446 V C 2.720 178.760 176.094 -0.091 0.000 1.065 446 V CA 1.179 63.392 62.300 -0.146 0.000 1.086 446 V CB -1.070 30.705 31.823 -0.080 0.000 0.700 446 V HN 0.482 nan 8.190 nan 0.000 0.467 447 A N 0.327 123.115 122.820 -0.054 0.000 1.855 447 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 447 A C 2.066 179.622 177.584 -0.045 0.000 1.191 447 A CA 1.641 53.656 52.037 -0.036 0.000 0.613 447 A CB -0.574 18.412 19.000 -0.022 0.000 0.829 447 A HN 0.411 nan 8.150 nan 0.000 0.442 448 L N -0.389 120.804 121.223 -0.051 0.000 2.127 448 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 448 L C 2.525 179.350 176.870 -0.076 0.000 1.089 448 L CA 2.005 56.815 54.840 -0.051 0.000 0.757 448 L CB -0.696 41.336 42.059 -0.045 0.000 0.899 448 L HN 0.460 nan 8.230 nan 0.000 0.434 449 R N -0.066 120.369 120.500 -0.108 0.000 2.070 449 R HA -0.175 4.165 4.340 -0.000 0.000 0.233 449 R C 2.218 178.423 176.300 -0.160 0.000 1.137 449 R CA 1.637 57.652 56.100 -0.142 0.000 0.945 449 R CB -0.151 30.038 30.300 -0.185 0.000 0.845 449 R HN 0.391 nan 8.270 nan 0.000 0.430 450 E N 0.060 120.173 120.200 -0.146 0.000 2.118 450 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 450 E C 1.999 178.535 176.600 -0.106 0.000 0.992 450 E CA 1.545 57.840 56.400 -0.175 0.000 0.804 450 E CB -0.099 29.590 29.700 -0.017 0.000 0.741 450 E HN 0.442 nan 8.360 nan 0.000 0.458 451 I N 0.615 121.164 120.570 -0.034 0.000 2.133 451 I HA -0.270 3.900 4.170 -0.000 0.000 0.238 451 I C 2.530 178.633 176.117 -0.023 0.000 1.074 451 I CA 1.055 62.361 61.300 0.010 0.000 1.342 451 I CB -0.312 37.687 38.000 -0.001 0.000 1.053 451 I HN 0.043 nan 8.210 nan 0.000 0.404 452 R N 0.434 120.899 120.500 -0.058 0.000 2.113 452 R HA -0.253 4.087 4.340 -0.000 0.000 0.244 452 R C 2.417 178.664 176.300 -0.087 0.000 1.142 452 R CA 1.817 57.880 56.100 -0.062 0.000 0.953 452 R CB -0.638 29.621 30.300 -0.070 0.000 0.860 452 R HN 0.409 nan 8.270 nan 0.000 0.438 453 R N 0.491 120.887 120.500 -0.173 0.000 2.082 453 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 453 R C 2.003 178.190 176.300 -0.190 0.000 1.136 453 R CA 1.813 57.761 56.100 -0.254 0.000 0.935 453 R CB -0.486 29.533 30.300 -0.469 0.000 0.842 453 R HN 0.317 nan 8.270 nan 0.000 0.430 454 Y N 0.641 120.922 120.300 -0.031 0.000 2.352 454 Y HA -0.114 4.436 4.550 -0.000 0.000 0.292 454 Y C 2.399 178.286 175.900 -0.022 0.000 1.136 454 Y CA 0.810 58.893 58.100 -0.028 0.000 1.227 454 Y CB 0.145 38.585 38.460 -0.034 0.000 0.991 454 Y HN 0.284 nan 8.280 nan 0.000 0.545 455 Q N 0.117 119.983 119.800 0.109 0.000 2.435 455 Q HA -0.097 4.243 4.340 -0.000 0.000 0.207 455 Q C 1.626 177.649 176.000 0.039 0.000 0.956 455 Q CA 0.672 56.513 55.803 0.063 0.000 0.917 455 Q CB 0.056 28.816 28.738 0.037 0.000 0.997 455 Q HN 0.522 nan 8.270 nan 0.000 0.497 456 K N 0.558 120.974 120.400 0.027 0.000 2.166 456 K HA 0.016 4.336 4.320 -0.000 0.000 0.201 456 K C 1.255 177.869 176.600 0.024 0.000 1.052 456 K CA 0.562 56.855 56.287 0.011 0.000 0.969 456 K CB 0.326 32.818 32.500 -0.014 0.000 0.761 456 K HN 0.085 nan 8.250 nan 0.000 0.459 457 S N 0.072 115.802 115.700 0.049 0.000 2.669 457 S HA 0.145 4.615 4.470 -0.000 0.000 0.270 457 S C 0.838 175.471 174.600 0.054 0.000 1.225 457 S CA -0.277 57.957 58.200 0.057 0.000 0.991 457 S CB 1.524 64.778 63.200 0.091 0.000 0.987 457 S HN 0.243 nan 8.310 nan 0.000 0.552 458 T N -3.009 111.567 114.554 0.037 0.000 3.058 458 T HA 0.250 4.600 4.350 -0.000 0.000 0.278 458 T C -0.163 174.542 174.700 0.008 0.000 0.974 458 T CA -0.272 61.840 62.100 0.020 0.000 0.893 458 T CB -0.497 68.378 68.868 0.011 0.000 1.138 458 T HN 0.721 nan 8.240 nan 0.000 0.529 459 E N 2.065 122.275 120.200 0.016 0.000 2.438 459 E HA 0.397 4.747 4.350 -0.000 0.000 0.261 459 E C -0.059 176.524 176.600 -0.029 0.000 1.103 459 E CA -0.439 55.960 56.400 -0.002 0.000 0.959 459 E CB 0.197 29.906 29.700 0.014 0.000 0.958 459 E HN 0.397 nan 8.360 nan 0.000 0.447 460 L N 1.325 122.517 121.223 -0.053 0.000 2.464 460 L HA 0.080 4.420 4.340 -0.000 0.000 0.264 460 L C 0.945 177.755 176.870 -0.100 0.000 1.199 460 L CA -0.220 54.566 54.840 -0.090 0.000 0.818 460 L CB 0.217 42.203 42.059 -0.122 0.000 1.102 460 L HN 0.567 nan 8.230 nan 0.000 0.473 461 L N 2.336 123.482 121.223 -0.129 0.000 2.664 461 L HA 0.328 4.668 4.340 -0.000 0.000 0.233 461 L C 0.346 177.148 176.870 -0.113 0.000 1.113 461 L CA 0.076 54.821 54.840 -0.157 0.000 0.896 461 L CB 0.232 42.146 42.059 -0.242 0.000 1.163 461 L HN 0.456 nan 8.230 nan 0.000 0.497 462 I N 0.412 120.922 120.570 -0.100 0.000 2.437 462 I HA 0.242 4.412 4.170 -0.000 0.000 0.298 462 I C 0.239 176.331 176.117 -0.041 0.000 0.984 462 I CA -0.709 60.561 61.300 -0.050 0.000 1.214 462 I CB 1.523 39.503 38.000 -0.033 0.000 1.365 462 I HN -0.003 nan 8.210 nan 0.000 0.469 463 R N 4.497 125.002 120.500 0.008 0.000 2.442 463 R HA 0.105 4.445 4.340 -0.000 0.000 0.291 463 R C 1.090 177.421 176.300 0.051 0.000 1.069 463 R CA -0.211 55.899 56.100 0.018 0.000 1.022 463 R CB 0.540 30.856 30.300 0.026 0.000 0.976 463 R HN 0.495 nan 8.270 nan 0.000 0.443 464 K N 1.826 122.243 120.400 0.028 0.000 2.034 464 K HA -0.267 4.053 4.320 -0.000 0.000 0.214 464 K C 1.746 178.409 176.600 0.106 0.000 1.051 464 K CA 1.603 57.924 56.287 0.056 0.000 0.931 464 K CB -0.322 32.192 32.500 0.024 0.000 0.715 464 K HN 0.371 nan 8.250 nan 0.000 0.446 465 L N 1.587 122.849 121.223 0.066 0.000 1.989 465 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 465 L C -1.104 175.800 176.870 0.055 0.000 1.071 465 L CA 1.904 56.776 54.840 0.052 0.000 0.749 465 L CB -1.164 40.914 42.059 0.032 0.000 0.890 465 L HN 0.063 nan 8.230 nan 0.000 0.431 466 P HA -0.205 nan 4.420 nan 0.000 0.218 466 P C 1.604 178.937 177.300 0.055 0.000 1.148 466 P CA 1.451 64.580 63.100 0.048 0.000 0.822 466 P CB -0.217 31.517 31.700 0.058 0.000 0.784 467 F N 0.589 120.518 119.950 -0.034 0.000 2.060 467 F HA -0.174 4.353 4.527 -0.000 0.000 0.295 467 F C 2.573 178.328 175.800 -0.075 0.000 1.120 467 F CA 1.650 59.623 58.000 -0.046 0.000 1.205 467 F CB -0.912 38.063 39.000 -0.041 0.000 0.986 467 F HN -0.160 nan 8.300 nan 0.000 0.470 468 Q N 0.104 119.949 119.800 0.075 0.000 2.152 468 Q HA -0.272 4.068 4.340 -0.000 0.000 0.206 468 Q C 2.477 178.371 176.000 -0.177 0.000 0.985 468 Q CA 1.831 57.594 55.803 -0.068 0.000 0.863 468 Q CB -0.212 28.529 28.738 0.005 0.000 0.904 468 Q HN 0.371 nan 8.270 nan 0.000 0.422 469 R N -0.237 120.193 120.500 -0.116 0.000 2.081 469 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 469 R C 2.338 178.537 176.300 -0.168 0.000 1.131 469 R CA 1.268 57.302 56.100 -0.109 0.000 0.960 469 R CB -0.322 29.941 30.300 -0.062 0.000 0.856 469 R HN 0.286 nan 8.270 nan 0.000 0.436 470 L N 0.652 121.733 121.223 -0.238 0.000 2.093 470 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 470 L C 2.013 178.680 176.870 -0.339 0.000 1.085 470 L CA 1.431 56.104 54.840 -0.277 0.000 0.755 470 L CB -0.271 41.587 42.059 -0.334 0.000 0.904 470 L HN -0.096 nan 8.230 nan 0.000 0.435 471 V N -0.126 119.498 119.914 -0.483 0.000 2.270 471 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 471 V C 2.702 178.593 176.094 -0.338 0.000 1.043 471 V CA 2.081 64.095 62.300 -0.476 0.000 1.014 471 V CB -0.586 30.860 31.823 -0.628 0.000 0.645 471 V HN 0.437 nan 8.190 nan 0.000 0.447 472 R N -0.214 120.095 120.500 -0.317 0.000 2.081 472 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 472 R C 2.411 178.691 176.300 -0.033 0.000 1.131 472 R CA 1.772 57.810 56.100 -0.103 0.000 0.960 472 R CB -0.396 29.876 30.300 -0.047 0.000 0.856 472 R HN 0.641 nan 8.270 nan 0.000 0.436 473 E N 1.164 121.312 120.200 -0.087 0.000 2.038 473 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 473 E C 1.963 178.509 176.600 -0.090 0.000 1.000 473 E CA 1.431 57.784 56.400 -0.079 0.000 0.803 473 E CB -0.074 29.570 29.700 -0.093 0.000 0.750 473 E HN 0.303 nan 8.360 nan 0.000 0.448 474 I N 0.880 121.392 120.570 -0.096 0.000 2.264 474 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 474 I C 2.554 178.623 176.117 -0.080 0.000 1.111 474 I CA 1.104 62.350 61.300 -0.089 0.000 1.382 474 I CB -0.283 37.705 38.000 -0.021 0.000 1.060 474 I HN 0.190 nan 8.210 nan 0.000 0.418 475 A N -0.229 122.640 122.820 0.082 0.000 2.014 475 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 475 A C 2.185 179.821 177.584 0.086 0.000 1.163 475 A CA 1.151 53.341 52.037 0.255 0.000 0.652 475 A CB -0.441 18.826 19.000 0.444 0.000 0.808 475 A HN 0.359 nan 8.150 nan 0.000 0.449 476 Q N 0.659 120.465 119.800 0.009 0.000 2.368 476 Q HA -0.167 4.173 4.340 -0.000 0.000 0.210 476 Q C 0.472 176.402 176.000 -0.116 0.000 0.982 476 Q CA 1.831 57.619 55.803 -0.025 0.000 0.884 476 Q CB -0.407 28.314 28.738 -0.028 0.000 0.933 476 Q HN 0.628 nan 8.270 nan 0.000 0.460 477 D N -1.589 118.639 120.400 -0.287 0.000 2.348 477 D HA 0.013 4.653 4.640 -0.000 0.000 0.211 477 D C 0.578 176.596 176.300 -0.470 0.000 0.998 477 D CA 0.449 54.202 54.000 -0.413 0.000 0.873 477 D CB -0.001 40.450 40.800 -0.582 0.000 0.925 477 D HN 0.357 nan 8.370 nan 0.000 0.524 478 F N 0.162 120.119 119.950 0.012 0.000 2.622 478 F HA 0.278 4.805 4.527 0.000 0.000 0.288 478 F C 0.987 176.788 175.800 0.002 0.000 1.120 478 F CA -0.080 57.925 58.000 0.007 0.000 1.423 478 F CB 0.822 39.830 39.000 0.013 0.000 1.127 478 F HN -0.320 nan 8.300 nan 0.000 0.588 479 K N 0.800 121.276 120.400 0.127 0.000 2.578 479 K HA 0.149 4.469 4.320 -0.000 0.000 0.263 479 K C -0.620 176.003 176.600 0.038 0.000 0.973 479 K CA -0.376 55.954 56.287 0.072 0.000 0.909 479 K CB 1.107 33.649 32.500 0.070 0.000 1.326 479 K HN 0.039 nan 8.250 nan 0.000 0.440 480 T N 0.747 115.311 114.554 0.017 0.000 2.856 480 T HA 0.124 4.474 4.350 -0.000 0.000 0.306 480 T C 0.185 174.889 174.700 0.008 0.000 1.062 480 T CA 0.268 62.373 62.100 0.009 0.000 1.083 480 T CB 0.611 69.480 68.868 0.001 0.000 0.984 480 T HN 0.746 nan 8.240 nan 0.000 0.542 481 D N 0.024 120.431 120.400 0.011 0.000 3.205 481 D HA -0.148 4.492 4.640 -0.000 0.000 0.227 481 D C -1.055 175.241 176.300 -0.006 0.000 1.171 481 D CA 0.552 54.557 54.000 0.007 0.000 0.929 481 D CB -1.245 39.555 40.800 0.000 0.000 0.900 481 D HN 0.646 nan 8.370 nan 0.000 0.404 482 L N 2.439 123.662 121.223 0.000 0.000 2.354 482 L HA 0.618 4.958 4.340 -0.000 0.000 0.269 482 L C 0.535 177.371 176.870 -0.056 0.000 1.005 482 L CA -1.037 53.762 54.840 -0.069 0.000 0.819 482 L CB 1.848 43.841 42.059 -0.110 0.000 1.311 482 L HN 0.122 nan 8.230 nan 0.000 0.423 483 R N 2.109 122.528 120.500 -0.135 0.000 2.637 483 R HA 0.565 4.905 4.340 -0.000 0.000 0.291 483 R C -1.560 174.633 176.300 -0.178 0.000 0.963 483 R CA -0.633 55.438 56.100 -0.049 0.000 0.901 483 R CB 2.035 32.322 30.300 -0.021 0.000 1.160 483 R HN 0.258 nan 8.270 nan 0.000 0.457 484 F N 1.335 121.297 119.950 0.020 0.000 2.436 484 F HA 0.261 4.788 4.527 -0.000 0.000 0.340 484 F C 0.803 176.619 175.800 0.025 0.000 1.113 484 F CA -0.575 57.440 58.000 0.025 0.000 1.022 484 F CB 1.780 40.799 39.000 0.032 0.000 1.128 484 F HN 0.210 nan 8.300 nan 0.000 0.466 485 Q N 1.114 121.020 119.800 0.176 0.000 2.392 485 Q HA 0.080 4.420 4.340 -0.000 0.000 0.262 485 Q C 1.261 177.352 176.000 0.152 0.000 1.003 485 Q CA 0.263 56.138 55.803 0.120 0.000 0.888 485 Q CB 1.187 29.972 28.738 0.079 0.000 1.260 485 Q HN 0.887 nan 8.270 nan 0.000 0.435 486 S N 0.265 116.028 115.700 0.105 0.000 2.399 486 S HA -0.194 4.276 4.470 -0.000 0.000 0.231 486 S C 1.888 176.538 174.600 0.084 0.000 1.022 486 S CA 1.481 59.735 58.200 0.091 0.000 0.983 486 S CB -0.267 62.970 63.200 0.061 0.000 0.803 486 S HN 0.703 nan 8.310 nan 0.000 0.480 487 S N 2.090 117.835 115.700 0.076 0.000 2.428 487 S HA 0.212 4.682 4.470 -0.000 0.000 0.230 487 S C 2.007 176.657 174.600 0.083 0.000 1.014 487 S CA 0.621 58.859 58.200 0.063 0.000 0.957 487 S CB -0.744 62.485 63.200 0.048 0.000 0.784 487 S HN 0.785 nan 8.310 nan 0.000 0.499 488 A N 1.627 124.522 122.820 0.126 0.000 1.872 488 A HA 0.145 4.465 4.320 -0.000 0.000 0.214 488 A C 2.391 180.079 177.584 0.174 0.000 1.187 488 A CA 1.446 53.586 52.037 0.170 0.000 0.614 488 A CB -1.097 18.059 19.000 0.260 0.000 0.826 488 A HN 0.443 nan 8.150 nan 0.000 0.442 489 V N 0.125 120.137 119.914 0.163 0.000 2.407 489 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 489 V C 2.682 178.841 176.094 0.109 0.000 1.055 489 V CA 1.936 64.298 62.300 0.104 0.000 1.049 489 V CB -0.714 31.143 31.823 0.056 0.000 0.662 489 V HN 0.480 nan 8.190 nan 0.000 0.455 490 M N -0.126 119.514 119.600 0.067 0.000 2.086 490 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 490 M C 2.434 178.739 176.300 0.008 0.000 1.067 490 M CA 2.309 57.618 55.300 0.016 0.000 1.116 490 M CB -1.432 31.178 32.600 0.016 0.000 1.348 490 M HN 0.416 nan 8.290 nan 0.000 0.407 491 A N 0.289 123.134 122.820 0.041 0.000 1.877 491 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 491 A C 2.301 179.912 177.584 0.046 0.000 1.186 491 A CA 1.356 53.415 52.037 0.037 0.000 0.620 491 A CB -1.009 18.022 19.000 0.050 0.000 0.822 491 A HN 0.472 nan 8.150 nan 0.000 0.443 492 L N -0.956 120.323 121.223 0.094 0.000 2.043 492 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 492 L C 2.942 179.894 176.870 0.135 0.000 1.075 492 L CA 1.984 56.910 54.840 0.144 0.000 0.752 492 L CB -0.467 41.719 42.059 0.213 0.000 0.891 492 L HN 0.585 nan 8.230 nan 0.000 0.432 493 Q N -0.501 119.287 119.800 -0.020 0.000 2.083 493 Q HA -0.188 4.152 4.340 -0.000 0.000 0.198 493 Q C 2.159 178.004 176.000 -0.259 0.000 0.969 493 Q CA 0.999 56.511 55.803 -0.485 0.000 0.838 493 Q CB 0.197 28.443 28.738 -0.820 0.000 0.900 493 Q HN 0.371 nan 8.270 nan 0.000 0.436 494 E N 0.007 120.129 120.200 -0.131 0.000 2.110 494 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 494 E C 1.721 178.305 176.600 -0.026 0.000 0.988 494 E CA 1.095 57.452 56.400 -0.073 0.000 0.804 494 E CB -0.035 29.642 29.700 -0.038 0.000 0.745 494 E HN 0.416 nan 8.360 nan 0.000 0.458 495 A N 0.585 123.406 122.820 0.002 0.000 1.872 495 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 495 A C 2.506 180.135 177.584 0.075 0.000 1.187 495 A CA 1.485 53.545 52.037 0.038 0.000 0.614 495 A CB -0.506 18.516 19.000 0.037 0.000 0.826 495 A HN 0.159 nan 8.150 nan 0.000 0.442 496 S N -0.134 115.612 115.700 0.077 0.000 2.365 496 S HA -0.203 4.267 4.470 -0.000 0.000 0.225 496 S C 1.900 176.594 174.600 0.158 0.000 1.039 496 S CA 1.736 60.023 58.200 0.145 0.000 1.033 496 S CB -0.340 62.995 63.200 0.225 0.000 0.887 496 S HN 0.673 nan 8.310 nan 0.000 0.447 497 E N 0.870 121.095 120.200 0.041 0.000 2.072 497 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 497 E C 2.345 178.979 176.600 0.056 0.000 0.985 497 E CA 0.916 57.334 56.400 0.031 0.000 0.801 497 E CB -0.232 29.436 29.700 -0.053 0.000 0.750 497 E HN 0.506 nan 8.360 nan 0.000 0.452 498 A N 0.707 123.560 122.820 0.055 0.000 2.019 498 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 498 A C 1.957 179.590 177.584 0.082 0.000 1.164 498 A CA 1.218 53.288 52.037 0.054 0.000 0.644 498 A CB -0.574 18.454 19.000 0.046 0.000 0.805 498 A HN 0.423 nan 8.150 nan 0.000 0.449 499 Y N 0.346 120.644 120.300 -0.003 0.000 2.153 499 Y HA -0.068 4.482 4.550 -0.000 0.000 0.289 499 Y C 1.898 177.779 175.900 -0.031 0.000 1.127 499 Y CA 1.705 59.798 58.100 -0.013 0.000 1.131 499 Y CB -0.390 38.065 38.460 -0.008 0.000 0.995 499 Y HN 0.177 nan 8.280 nan 0.000 0.505 500 L N -0.684 120.481 121.223 -0.097 0.000 2.017 500 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 500 L C 2.405 179.193 176.870 -0.136 0.000 1.073 500 L CA 1.298 55.993 54.840 -0.241 0.000 0.745 500 L CB -0.913 41.167 42.059 0.036 0.000 0.894 500 L HN 0.126 nan 8.230 nan 0.000 0.432 501 V N 0.180 120.113 119.914 0.031 0.000 2.546 501 V HA -0.328 3.792 4.120 -0.000 0.000 0.254 501 V C 2.575 178.687 176.094 0.030 0.000 1.076 501 V CA 1.874 64.232 62.300 0.096 0.000 1.087 501 V CB -0.764 31.092 31.823 0.055 0.000 0.674 501 V HN 0.512 nan 8.190 nan 0.000 0.470 502 A N -0.736 122.036 122.820 -0.080 0.000 1.943 502 A HA -0.003 4.317 4.320 -0.000 0.000 0.213 502 A C 2.022 179.505 177.584 -0.168 0.000 1.181 502 A CA 1.128 53.108 52.037 -0.096 0.000 0.653 502 A CB -0.371 18.571 19.000 -0.096 0.000 0.833 502 A HN 0.431 nan 8.150 nan 0.000 0.451 503 L N -1.131 119.879 121.223 -0.355 0.000 2.083 503 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 503 L C 2.057 178.731 176.870 -0.327 0.000 1.083 503 L CA 1.790 56.373 54.840 -0.429 0.000 0.752 503 L CB -0.707 40.924 42.059 -0.713 0.000 0.899 503 L HN 0.408 nan 8.230 nan 0.000 0.433 504 F N -0.093 119.778 119.950 -0.132 0.000 2.234 504 F HA -0.172 4.355 4.527 0.000 0.000 0.299 504 F C 2.350 178.116 175.800 -0.058 0.000 1.087 504 F CA 1.171 59.125 58.000 -0.078 0.000 1.340 504 F CB -0.051 38.912 39.000 -0.063 0.000 1.031 504 F HN 0.185 nan 8.300 nan 0.000 0.500 505 E N 0.281 120.534 120.200 0.089 0.000 2.017 505 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 505 E C 1.759 178.372 176.600 0.021 0.000 0.997 505 E CA 1.520 57.950 56.400 0.050 0.000 0.804 505 E CB -0.182 29.529 29.700 0.019 0.000 0.757 505 E HN 0.301 nan 8.360 nan 0.000 0.448 506 D N 0.030 120.418 120.400 -0.021 0.000 2.149 506 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 506 D C 1.948 178.236 176.300 -0.019 0.000 0.990 506 D CA 1.243 55.223 54.000 -0.033 0.000 0.839 506 D CB -0.493 40.269 40.800 -0.064 0.000 0.948 506 D HN 0.117 nan 8.370 nan 0.000 0.460 507 T N 0.592 115.137 114.554 -0.014 0.000 2.746 507 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 507 T C 1.733 176.467 174.700 0.057 0.000 1.039 507 T CA 1.217 63.328 62.100 0.017 0.000 1.142 507 T CB -0.247 68.644 68.868 0.038 0.000 0.866 507 T HN 0.073 nan 8.240 nan 0.000 0.444 508 N N 0.956 119.701 118.700 0.076 0.000 2.166 508 N HA 0.029 4.769 4.740 -0.000 0.000 0.186 508 N C 1.692 177.233 175.510 0.050 0.000 1.019 508 N CA 0.933 54.025 53.050 0.069 0.000 0.856 508 N CB -0.442 38.084 38.487 0.067 0.000 0.993 508 N HN 0.335 nan 8.380 nan 0.000 0.426 509 L N -0.579 120.666 121.223 0.036 0.000 2.141 509 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 509 L C 2.137 179.032 176.870 0.042 0.000 1.094 509 L CA 0.718 55.575 54.840 0.030 0.000 0.763 509 L CB -0.294 41.767 42.059 0.003 0.000 0.908 509 L HN 0.328 nan 8.230 nan 0.000 0.437 510 C N -0.758 118.561 119.300 0.032 0.000 2.467 510 C HA 0.008 4.468 4.460 -0.000 0.000 0.279 510 C C 3.069 178.115 174.990 0.094 0.000 1.347 510 C CA 0.456 59.503 59.018 0.048 0.000 1.748 510 C CB -0.859 26.892 27.740 0.018 0.000 1.977 510 C HN 0.592 nan 8.230 nan 0.000 0.501 511 A N 0.920 123.783 122.820 0.072 0.000 1.873 511 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 511 A C 2.011 179.637 177.584 0.070 0.000 1.186 511 A CA 1.464 53.541 52.037 0.066 0.000 0.616 511 A CB -0.611 18.422 19.000 0.055 0.000 0.823 511 A HN 0.562 nan 8.150 nan 0.000 0.442 512 I N -1.110 119.503 120.570 0.072 0.000 2.264 512 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 512 I C 2.482 178.655 176.117 0.092 0.000 1.111 512 I CA 1.840 63.179 61.300 0.065 0.000 1.382 512 I CB -0.497 37.538 38.000 0.058 0.000 1.060 512 I HN 0.554 nan 8.210 nan 0.000 0.418 513 H N 1.386 120.461 119.070 0.009 0.000 2.387 513 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 513 H C 1.879 177.211 175.328 0.007 0.000 1.099 513 H CA 1.642 57.694 56.048 0.007 0.000 1.315 513 H CB 0.057 29.823 29.762 0.006 0.000 1.380 513 H HN 0.308 nan 8.280 nan 0.000 0.513 514 A N 0.179 123.021 122.820 0.038 0.000 2.359 514 A HA 0.146 4.466 4.320 -0.000 0.000 0.240 514 A C 0.484 178.049 177.584 -0.031 0.000 1.306 514 A CA 0.250 52.270 52.037 -0.029 0.000 0.898 514 A CB -0.488 18.529 19.000 0.030 0.000 0.956 514 A HN 0.549 nan 8.150 nan 0.000 0.497 515 K N -0.696 119.685 120.400 -0.033 0.000 3.077 515 K HA -0.200 4.120 4.320 -0.000 0.000 0.264 515 K C -0.101 176.496 176.600 -0.004 0.000 1.008 515 K CA 0.999 57.273 56.287 -0.021 0.000 0.740 515 K CB -1.213 31.264 32.500 -0.037 0.000 1.273 515 K HN 0.705 nan 8.250 nan 0.000 0.477 516 R N -0.738 119.768 120.500 0.010 0.000 2.939 516 R HA 0.497 4.837 4.340 -0.000 0.000 0.254 516 R C 1.081 177.392 176.300 0.018 0.000 1.123 516 R CA -0.292 55.817 56.100 0.014 0.000 1.020 516 R CB 1.282 31.593 30.300 0.019 0.000 1.206 516 R HN 0.050 nan 8.270 nan 0.000 0.491 517 V N -3.355 116.569 119.914 0.017 0.000 3.398 517 V HA 0.495 4.615 4.120 -0.000 0.000 0.298 517 V C 0.055 176.159 176.094 0.017 0.000 1.496 517 V CA -0.098 62.212 62.300 0.016 0.000 1.044 517 V CB 0.919 32.748 31.823 0.011 0.000 0.880 517 V HN 0.600 nan 8.190 nan 0.000 0.443 518 A N 2.373 125.205 122.820 0.020 0.000 2.287 518 A HA 0.815 5.135 4.320 -0.000 0.000 0.317 518 A C -0.047 177.557 177.584 0.034 0.000 1.220 518 A CA -0.727 51.323 52.037 0.021 0.000 0.835 518 A CB 0.555 19.565 19.000 0.017 0.000 1.180 518 A HN 0.753 nan 8.150 nan 0.000 0.500 519 I N 0.367 120.965 120.570 0.046 0.000 2.752 519 I HA 0.441 4.611 4.170 -0.000 0.000 0.287 519 I C -0.013 176.145 176.117 0.069 0.000 1.188 519 I CA 0.150 61.493 61.300 0.072 0.000 1.427 519 I CB 0.297 38.369 38.000 0.119 0.000 1.365 519 I HN 0.602 nan 8.210 nan 0.000 0.585 520 M N 4.868 124.507 119.600 0.065 0.000 2.755 520 M HA 0.399 4.879 4.480 -0.000 0.000 0.298 520 M C -1.960 174.373 176.300 0.055 0.000 1.251 520 M CA -1.542 53.791 55.300 0.055 0.000 0.817 520 M CB 2.113 34.737 32.600 0.040 0.000 1.760 520 M HN 0.276 nan 8.290 nan 0.000 0.473 521 P HA -0.166 nan 4.420 nan 0.000 0.216 521 P C 0.574 177.889 177.300 0.026 0.000 1.150 521 P CA 1.480 64.603 63.100 0.037 0.000 0.837 521 P CB -0.060 31.660 31.700 0.033 0.000 0.786 522 K N -0.729 119.687 120.400 0.026 0.000 2.097 522 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 522 K C 1.405 178.017 176.600 0.020 0.000 1.049 522 K CA 1.622 57.922 56.287 0.022 0.000 0.933 522 K CB -0.907 31.607 32.500 0.024 0.000 0.717 522 K HN 0.050 nan 8.250 nan 0.000 0.442 523 D N 1.279 121.695 120.400 0.028 0.000 2.178 523 D HA -0.083 4.557 4.640 -0.000 0.000 0.201 523 D C 2.031 178.332 176.300 0.002 0.000 0.980 523 D CA 1.047 55.062 54.000 0.025 0.000 0.842 523 D CB -0.073 40.753 40.800 0.043 0.000 0.948 523 D HN 0.318 nan 8.370 nan 0.000 0.472 524 I N 0.796 121.363 120.570 -0.005 0.000 2.233 524 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 524 I C 2.514 178.610 176.117 -0.035 0.000 1.093 524 I CA 0.825 62.097 61.300 -0.047 0.000 1.380 524 I CB -0.231 37.732 38.000 -0.062 0.000 1.067 524 I HN -0.082 nan 8.210 nan 0.000 0.413 525 Q N 0.332 120.124 119.800 -0.013 0.000 2.096 525 Q HA -0.290 4.050 4.340 -0.000 0.000 0.208 525 Q C 2.281 178.277 176.000 -0.007 0.000 0.993 525 Q CA 1.904 57.703 55.803 -0.006 0.000 0.862 525 Q CB -0.377 28.364 28.738 0.004 0.000 0.915 525 Q HN 0.365 nan 8.270 nan 0.000 0.416 526 L N 0.338 121.558 121.223 -0.006 0.000 2.083 526 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 526 L C 2.063 178.920 176.870 -0.021 0.000 1.083 526 L CA 2.030 56.865 54.840 -0.008 0.000 0.752 526 L CB -0.760 41.298 42.059 -0.002 0.000 0.899 526 L HN 0.143 nan 8.230 nan 0.000 0.433 527 A N -0.251 122.550 122.820 -0.031 0.000 1.855 527 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 527 A C 2.406 179.967 177.584 -0.037 0.000 1.191 527 A CA 1.640 53.650 52.037 -0.044 0.000 0.613 527 A CB -0.559 18.402 19.000 -0.065 0.000 0.829 527 A HN 0.472 nan 8.150 nan 0.000 0.442 528 R N -1.149 119.331 120.500 -0.033 0.000 2.127 528 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 528 R C 2.402 178.701 176.300 -0.003 0.000 1.134 528 R CA 1.142 57.235 56.100 -0.011 0.000 0.975 528 R CB -0.278 30.022 30.300 0.001 0.000 0.865 528 R HN 0.330 nan 8.270 nan 0.000 0.447 529 R N 1.310 121.806 120.500 -0.007 0.000 2.092 529 R HA -0.023 4.317 4.340 -0.000 0.000 0.231 529 R C 1.901 178.197 176.300 -0.007 0.000 1.119 529 R CA 1.280 57.378 56.100 -0.004 0.000 0.970 529 R CB -0.182 30.115 30.300 -0.004 0.000 0.864 529 R HN 0.270 nan 8.270 nan 0.000 0.440 530 I N -0.050 120.511 120.570 -0.015 0.000 2.761 530 I HA -0.123 4.047 4.170 -0.000 0.000 0.261 530 I C 1.978 178.087 176.117 -0.013 0.000 1.198 530 I CA 0.635 61.925 61.300 -0.018 0.000 1.482 530 I CB -0.116 37.866 38.000 -0.030 0.000 1.100 530 I HN 0.055 nan 8.210 nan 0.000 0.445 531 R N 0.743 121.237 120.500 -0.010 0.000 2.276 531 R HA 0.037 4.377 4.340 -0.000 0.000 0.203 531 R C 1.485 177.789 176.300 0.007 0.000 1.017 531 R CA 0.765 56.865 56.100 -0.001 0.000 1.010 531 R CB 0.009 30.312 30.300 0.006 0.000 0.900 531 R HN 0.475 nan 8.270 nan 0.000 0.469 532 G N 0.834 109.637 108.800 0.005 0.000 2.157 532 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.248 532 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.248 532 G C 0.447 175.354 174.900 0.011 0.000 0.979 532 G CA 0.284 45.388 45.100 0.006 0.000 0.650 532 G HN 0.432 nan 8.290 nan 0.000 0.529 533 E N -0.567 119.644 120.200 0.018 0.000 2.511 533 E HA 0.140 4.490 4.350 -0.000 0.000 0.196 533 E C 2.198 178.808 176.600 0.017 0.000 1.066 533 E CA 0.252 56.667 56.400 0.025 0.000 0.871 533 E CB 0.076 29.807 29.700 0.051 0.000 0.863 533 E HN 0.504 nan 8.360 nan 0.000 0.520 534 R N -0.639 119.868 120.500 0.011 0.000 2.549 534 R HA 0.340 4.680 4.340 -0.000 0.000 0.344 534 R C -0.289 176.014 176.300 0.005 0.000 0.979 534 R CA -0.095 56.010 56.100 0.008 0.000 1.140 534 R CB 1.488 31.793 30.300 0.007 0.000 1.377 534 R HN -0.047 nan 8.270 nan 0.000 0.541 535 A N 0.000 122.823 122.820 0.004 0.000 2.254 535 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 535 A CA 0.000 52.038 52.037 0.002 0.000 0.836 535 A CB 0.000 19.001 19.000 0.001 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486