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 1p3f_1_A DATA FIRST_RESID 437 DATA SEQUENCE KPHRYRPGTV ALREIRRYQK STELLIRKLP FQRLVREIAQ DFKTDLRFQS DATA SEQUENCE SAVMALQEAS EAYLVALFED TNLCAIHAKR VTIMPKDIQL ARRIRGERA 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 437 K HA 0.000 nan 4.320 nan 0.000 0.191 437 K C 0.000 176.599 176.600 -0.002 0.000 0.988 437 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 437 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 438 P HA -0.096 nan 4.420 nan 0.000 0.248 438 P C -1.304 175.938 177.300 -0.097 0.000 1.127 438 P CA 1.088 64.161 63.100 -0.045 0.000 0.801 438 P CB -0.017 31.650 31.700 -0.056 0.000 0.732 439 H N 1.784 120.789 119.070 -0.107 0.000 2.834 439 H HA 0.790 5.346 4.556 -0.001 0.000 0.369 439 H C -0.201 175.015 175.328 -0.186 0.000 1.174 439 H CA -0.932 55.006 56.048 -0.185 0.000 1.165 439 H CB 1.563 31.170 29.762 -0.258 0.000 1.820 439 H HN 0.298 nan 8.280 nan 0.000 0.558 440 R N 3.153 123.522 120.500 -0.218 0.000 4.167 440 R HA 0.086 4.426 4.340 -0.001 0.000 0.253 440 R C -1.765 174.493 176.300 -0.070 0.000 1.057 440 R CA -0.432 55.625 56.100 -0.071 0.000 1.305 440 R CB 0.292 30.556 30.300 -0.060 0.000 1.245 440 R HN 0.599 nan 8.270 nan 0.000 0.550 441 Y N 2.602 123.000 120.300 0.163 0.000 2.326 441 Y HA 0.310 4.859 4.550 -0.001 0.000 0.333 441 Y C 1.167 177.096 175.900 0.048 0.000 1.240 441 Y CA -0.184 57.986 58.100 0.117 0.000 1.365 441 Y CB 0.817 39.336 38.460 0.098 0.000 1.289 441 Y HN 0.220 nan 8.280 nan 0.000 0.548 442 R N 2.687 123.314 120.500 0.212 0.000 2.582 442 R HA 0.195 4.535 4.340 -0.001 0.000 0.271 442 R C -2.498 173.858 176.300 0.094 0.000 1.078 442 R CA -1.807 54.359 56.100 0.110 0.000 1.127 442 R CB -0.122 30.223 30.300 0.076 0.000 1.038 442 R HN 0.351 nan 8.270 nan 0.000 0.500 443 P HA -0.058 nan 4.420 nan 0.000 0.261 443 P C 0.511 177.831 177.300 0.033 0.000 1.183 443 P CA 1.101 64.227 63.100 0.043 0.000 0.761 443 P CB 0.486 32.204 31.700 0.030 0.000 0.785 444 G N 2.238 111.051 108.800 0.023 0.000 2.278 444 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.210 444 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.210 444 G C 1.195 176.089 174.900 -0.009 0.000 1.000 444 G CA 0.368 45.471 45.100 0.006 0.000 0.635 444 G HN 0.447 nan 8.290 nan 0.000 0.495 445 T N 0.961 115.512 114.554 -0.006 0.000 2.896 445 T HA 0.076 4.426 4.350 -0.001 0.000 0.263 445 T C 2.456 177.076 174.700 -0.133 0.000 1.050 445 T CA 1.831 63.895 62.100 -0.060 0.000 1.140 445 T CB -0.013 68.828 68.868 -0.045 0.000 0.877 445 T HN 0.361 nan 8.240 nan 0.000 0.457 446 V N 1.503 121.351 119.914 -0.109 0.000 2.788 446 V HA 0.070 4.190 4.120 -0.001 0.000 0.251 446 V C 2.841 178.894 176.094 -0.067 0.000 1.068 446 V CA 1.026 63.249 62.300 -0.128 0.000 1.090 446 V CB -1.185 30.595 31.823 -0.072 0.000 0.710 446 V HN 0.456 nan 8.190 nan 0.000 0.467 447 A N 0.478 123.276 122.820 -0.037 0.000 1.865 447 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 447 A C 2.171 179.739 177.584 -0.027 0.000 1.191 447 A CA 1.998 54.023 52.037 -0.021 0.000 0.623 447 A CB -0.660 18.329 19.000 -0.017 0.000 0.826 447 A HN 0.409 nan 8.150 nan 0.000 0.444 448 L N -0.557 120.642 121.223 -0.040 0.000 2.043 448 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 448 L C 2.612 179.448 176.870 -0.058 0.000 1.075 448 L CA 2.309 57.124 54.840 -0.042 0.000 0.752 448 L CB -0.552 41.480 42.059 -0.044 0.000 0.891 448 L HN 0.485 nan 8.230 nan 0.000 0.432 449 R N -0.464 119.982 120.500 -0.091 0.000 2.083 449 R HA -0.200 4.140 4.340 -0.001 0.000 0.237 449 R C 2.200 178.437 176.300 -0.104 0.000 1.137 449 R CA 1.876 57.906 56.100 -0.116 0.000 0.951 449 R CB -0.171 30.026 30.300 -0.171 0.000 0.851 449 R HN 0.455 nan 8.270 nan 0.000 0.434 450 E N 0.032 120.191 120.200 -0.068 0.000 2.058 450 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 450 E C 2.076 178.706 176.600 0.051 0.000 0.997 450 E CA 1.593 57.983 56.400 -0.017 0.000 0.801 450 E CB -0.157 29.605 29.700 0.104 0.000 0.746 450 E HN 0.397 nan 8.360 nan 0.000 0.450 451 I N 0.969 121.566 120.570 0.044 0.000 2.076 451 I HA -0.333 3.836 4.170 -0.001 0.000 0.237 451 I C 2.597 178.723 176.117 0.015 0.000 1.059 451 I CA 1.269 62.600 61.300 0.052 0.000 1.317 451 I CB -0.313 37.696 38.000 0.015 0.000 1.037 451 I HN 0.074 nan 8.210 nan 0.000 0.398 452 R N 0.221 120.705 120.500 -0.027 0.000 2.134 452 R HA -0.282 4.058 4.340 -0.001 0.000 0.248 452 R C 2.368 178.623 176.300 -0.076 0.000 1.143 452 R CA 1.976 58.049 56.100 -0.045 0.000 0.957 452 R CB -0.803 29.462 30.300 -0.058 0.000 0.867 452 R HN 0.435 nan 8.270 nan 0.000 0.441 453 R N 0.447 120.857 120.500 -0.151 0.000 2.082 453 R HA -0.198 4.142 4.340 -0.001 0.000 0.234 453 R C 2.130 178.280 176.300 -0.251 0.000 1.136 453 R CA 1.950 57.886 56.100 -0.274 0.000 0.935 453 R CB -0.494 29.508 30.300 -0.495 0.000 0.842 453 R HN 0.303 nan 8.270 nan 0.000 0.430 454 Y N 0.671 120.952 120.300 -0.032 0.000 2.352 454 Y HA -0.129 4.420 4.550 -0.001 0.000 0.292 454 Y C 2.400 178.287 175.900 -0.021 0.000 1.136 454 Y CA 0.999 59.082 58.100 -0.027 0.000 1.227 454 Y CB 0.119 38.560 38.460 -0.032 0.000 0.991 454 Y HN 0.291 nan 8.280 nan 0.000 0.545 455 Q N 0.097 119.959 119.800 0.105 0.000 2.435 455 Q HA -0.102 4.237 4.340 -0.001 0.000 0.207 455 Q C 1.599 177.618 176.000 0.032 0.000 0.956 455 Q CA 0.728 56.568 55.803 0.061 0.000 0.917 455 Q CB 0.029 28.789 28.738 0.036 0.000 0.997 455 Q HN 0.547 nan 8.270 nan 0.000 0.497 456 K N 0.687 121.093 120.400 0.010 0.000 2.044 456 K HA -0.011 4.309 4.320 -0.001 0.000 0.204 456 K C 1.538 178.142 176.600 0.007 0.000 1.045 456 K CA 0.856 57.139 56.287 -0.008 0.000 0.951 456 K CB 0.117 32.593 32.500 -0.040 0.000 0.738 456 K HN 0.089 nan 8.250 nan 0.000 0.443 457 S N 0.063 115.775 115.700 0.020 0.000 2.652 457 S HA 0.092 4.562 4.470 -0.001 0.000 0.267 457 S C 0.919 175.552 174.600 0.056 0.000 1.201 457 S CA 0.090 58.312 58.200 0.036 0.000 0.996 457 S CB 1.202 64.431 63.200 0.049 0.000 1.054 457 S HN 0.319 nan 8.310 nan 0.000 0.561 458 T N -3.330 111.252 114.554 0.047 0.000 3.192 458 T HA 0.292 4.641 4.350 -0.001 0.000 0.295 458 T C -0.435 174.282 174.700 0.028 0.000 0.947 458 T CA -0.427 61.695 62.100 0.036 0.000 0.916 458 T CB -0.466 68.414 68.868 0.020 0.000 1.169 458 T HN 0.662 nan 8.240 nan 0.000 0.540 459 E N 1.900 122.123 120.200 0.039 0.000 2.425 459 E HA 0.486 4.835 4.350 -0.001 0.000 0.258 459 E C 0.079 176.681 176.600 0.002 0.000 1.151 459 E CA -0.533 55.879 56.400 0.021 0.000 0.958 459 E CB 0.373 30.094 29.700 0.035 0.000 0.968 459 E HN 0.371 nan 8.360 nan 0.000 0.451 460 L N 0.915 122.120 121.223 -0.029 0.000 2.472 460 L HA 0.118 4.458 4.340 -0.001 0.000 0.260 460 L C 0.864 177.698 176.870 -0.059 0.000 1.209 460 L CA -0.151 54.650 54.840 -0.064 0.000 0.817 460 L CB 0.176 42.167 42.059 -0.113 0.000 1.106 460 L HN 0.537 nan 8.230 nan 0.000 0.479 461 L N 1.622 122.794 121.223 -0.084 0.000 2.966 461 L HA 0.353 4.693 4.340 -0.001 0.000 0.262 461 L C 0.162 176.988 176.870 -0.072 0.000 1.165 461 L CA -0.036 54.746 54.840 -0.097 0.000 0.978 461 L CB 0.400 42.352 42.059 -0.177 0.000 1.337 461 L HN 0.411 nan 8.230 nan 0.000 0.563 462 I N 0.732 121.259 120.570 -0.071 0.000 2.385 462 I HA 0.245 4.414 4.170 -0.001 0.000 0.294 462 I C 0.317 176.416 176.117 -0.029 0.000 0.988 462 I CA -0.566 60.718 61.300 -0.027 0.000 1.265 462 I CB 1.350 39.351 38.000 0.001 0.000 1.388 462 I HN 0.071 nan 8.210 nan 0.000 0.480 463 R N 5.251 125.760 120.500 0.016 0.000 2.401 463 R HA 0.108 4.448 4.340 -0.001 0.000 0.299 463 R C 1.051 177.380 176.300 0.047 0.000 1.064 463 R CA -0.342 55.769 56.100 0.019 0.000 1.000 463 R CB 0.807 31.122 30.300 0.026 0.000 0.973 463 R HN 0.572 nan 8.270 nan 0.000 0.438 464 K N 1.709 122.120 120.400 0.019 0.000 2.013 464 K HA -0.290 4.029 4.320 -0.001 0.000 0.225 464 K C 1.913 178.574 176.600 0.102 0.000 1.056 464 K CA 1.970 58.282 56.287 0.042 0.000 0.971 464 K CB -0.327 32.182 32.500 0.015 0.000 0.731 464 K HN 0.422 nan 8.250 nan 0.000 0.450 465 L N 1.429 122.689 121.223 0.062 0.000 2.012 465 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 465 L C -1.175 175.727 176.870 0.054 0.000 1.073 465 L CA 1.817 56.687 54.840 0.051 0.000 0.748 465 L CB -1.082 40.993 42.059 0.028 0.000 0.891 465 L HN 0.093 nan 8.230 nan 0.000 0.431 466 P HA -0.233 nan 4.420 nan 0.000 0.215 466 P C 1.697 179.031 177.300 0.057 0.000 1.153 466 P CA 1.631 64.758 63.100 0.045 0.000 0.853 466 P CB -0.298 31.435 31.700 0.056 0.000 0.788 467 F N 0.609 120.536 119.950 -0.039 0.000 2.095 467 F HA -0.209 4.318 4.527 -0.001 0.000 0.298 467 F C 2.603 178.353 175.800 -0.084 0.000 1.104 467 F CA 1.729 59.699 58.000 -0.050 0.000 1.232 467 F CB -0.776 38.200 39.000 -0.041 0.000 0.987 467 F HN -0.128 nan 8.300 nan 0.000 0.475 468 Q N 0.043 119.925 119.800 0.138 0.000 2.135 468 Q HA -0.243 4.096 4.340 -0.001 0.000 0.204 468 Q C 2.459 178.356 176.000 -0.172 0.000 0.981 468 Q CA 1.725 57.515 55.803 -0.022 0.000 0.856 468 Q CB -0.157 28.590 28.738 0.015 0.000 0.902 468 Q HN 0.388 nan 8.270 nan 0.000 0.425 469 R N -0.210 120.222 120.500 -0.115 0.000 2.073 469 R HA -0.175 4.164 4.340 -0.001 0.000 0.234 469 R C 2.396 178.582 176.300 -0.189 0.000 1.134 469 R CA 1.388 57.413 56.100 -0.126 0.000 0.952 469 R CB -0.452 29.805 30.300 -0.072 0.000 0.850 469 R HN 0.281 nan 8.270 nan 0.000 0.433 470 L N 0.824 121.903 121.223 -0.240 0.000 2.012 470 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 470 L C 2.101 178.763 176.870 -0.347 0.000 1.073 470 L CA 1.611 56.282 54.840 -0.282 0.000 0.748 470 L CB -0.486 41.371 42.059 -0.338 0.000 0.891 470 L HN -0.077 nan 8.230 nan 0.000 0.431 471 V N 0.062 119.669 119.914 -0.513 0.000 2.255 471 V HA -0.321 3.799 4.120 -0.001 0.000 0.247 471 V C 2.754 178.624 176.094 -0.374 0.000 1.051 471 V CA 2.254 64.263 62.300 -0.485 0.000 1.018 471 V CB -0.686 30.767 31.823 -0.616 0.000 0.641 471 V HN 0.467 nan 8.190 nan 0.000 0.445 472 R N -0.406 119.850 120.500 -0.407 0.000 2.105 472 R HA -0.230 4.109 4.340 -0.001 0.000 0.239 472 R C 2.399 178.633 176.300 -0.109 0.000 1.135 472 R CA 1.831 57.780 56.100 -0.252 0.000 0.967 472 R CB -0.323 29.865 30.300 -0.187 0.000 0.861 472 R HN 0.676 nan 8.270 nan 0.000 0.442 473 E N 0.815 120.932 120.200 -0.138 0.000 2.107 473 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 473 E C 1.927 178.447 176.600 -0.132 0.000 0.982 473 E CA 0.832 57.164 56.400 -0.114 0.000 0.809 473 E CB 0.046 29.677 29.700 -0.115 0.000 0.756 473 E HN 0.311 nan 8.360 nan 0.000 0.459 474 I N 0.874 121.361 120.570 -0.137 0.000 2.286 474 I HA -0.198 3.971 4.170 -0.001 0.000 0.245 474 I C 2.505 178.494 176.117 -0.214 0.000 1.104 474 I CA 0.984 62.194 61.300 -0.150 0.000 1.397 474 I CB -0.176 37.786 38.000 -0.063 0.000 1.072 474 I HN 0.155 nan 8.210 nan 0.000 0.417 475 A N -0.191 122.612 122.820 -0.029 0.000 1.969 475 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 475 A C 2.160 179.741 177.584 -0.004 0.000 1.169 475 A CA 1.279 53.398 52.037 0.136 0.000 0.635 475 A CB -0.478 18.763 19.000 0.402 0.000 0.810 475 A HN 0.387 nan 8.150 nan 0.000 0.445 476 Q N 0.460 120.230 119.800 -0.050 0.000 2.508 476 Q HA -0.133 4.206 4.340 -0.001 0.000 0.214 476 Q C 0.366 176.266 176.000 -0.165 0.000 0.979 476 Q CA 1.767 57.533 55.803 -0.062 0.000 0.911 476 Q CB -0.513 28.194 28.738 -0.052 0.000 0.969 476 Q HN 0.693 nan 8.270 nan 0.000 0.504 477 D N -1.861 118.313 120.400 -0.377 0.000 2.354 477 D HA 0.069 4.709 4.640 -0.001 0.000 0.209 477 D C 0.524 176.543 176.300 -0.469 0.000 1.015 477 D CA 0.346 54.082 54.000 -0.440 0.000 0.867 477 D CB 0.112 40.574 40.800 -0.563 0.000 0.933 477 D HN 0.311 nan 8.370 nan 0.000 0.520 478 F N 0.325 120.283 119.950 0.013 0.000 2.374 478 F HA 0.274 4.800 4.527 -0.001 0.000 0.291 478 F C 1.198 176.999 175.800 0.002 0.000 1.084 478 F CA 0.273 58.277 58.000 0.007 0.000 1.413 478 F CB 0.558 39.565 39.000 0.011 0.000 1.099 478 F HN -0.306 nan 8.300 nan 0.000 0.534 479 K N -0.197 120.273 120.400 0.117 0.000 2.562 479 K HA 0.262 4.582 4.320 -0.001 0.000 0.267 479 K C -0.954 175.667 176.600 0.035 0.000 0.938 479 K CA -0.531 55.797 56.287 0.067 0.000 0.840 479 K CB 1.953 34.491 32.500 0.063 0.000 1.390 479 K HN -0.051 nan 8.250 nan 0.000 0.428 480 T N -0.893 113.672 114.554 0.019 0.000 2.927 480 T HA 0.232 4.582 4.350 -0.001 0.000 0.281 480 T C -0.003 174.707 174.700 0.016 0.000 0.998 480 T CA -0.319 61.789 62.100 0.013 0.000 1.019 480 T CB 0.965 69.835 68.868 0.004 0.000 1.061 480 T HN 0.736 nan 8.240 nan 0.000 0.518 481 D N -0.146 120.267 120.400 0.021 0.000 2.803 481 D HA -0.152 4.488 4.640 -0.001 0.000 0.233 481 D C -0.843 175.471 176.300 0.023 0.000 1.182 481 D CA 0.442 54.455 54.000 0.023 0.000 0.726 481 D CB -1.384 39.424 40.800 0.012 0.000 0.987 481 D HN 0.615 nan 8.370 nan 0.000 0.412 482 L N 0.724 121.975 121.223 0.046 0.000 2.352 482 L HA 0.633 4.972 4.340 -0.001 0.000 0.269 482 L C 1.077 177.987 176.870 0.066 0.000 1.034 482 L CA -0.892 53.957 54.840 0.015 0.000 0.806 482 L CB 1.425 43.480 42.059 -0.007 0.000 1.244 482 L HN 0.038 nan 8.230 nan 0.000 0.447 483 R N 1.105 121.600 120.500 -0.007 0.000 2.854 483 R HA 0.599 4.938 4.340 -0.001 0.000 0.271 483 R C -1.701 174.594 176.300 -0.009 0.000 0.994 483 R CA -0.659 55.489 56.100 0.079 0.000 0.945 483 R CB 2.114 32.436 30.300 0.037 0.000 1.194 483 R HN 0.243 nan 8.270 nan 0.000 0.476 484 F N 1.178 121.141 119.950 0.021 0.000 2.518 484 F HA 0.266 4.793 4.527 -0.000 0.000 0.323 484 F C 0.335 176.151 175.800 0.027 0.000 1.129 484 F CA -0.687 57.330 58.000 0.027 0.000 0.920 484 F CB 2.058 41.078 39.000 0.034 0.000 1.160 484 F HN 0.224 nan 8.300 nan 0.000 0.440 485 Q N 1.134 121.030 119.800 0.160 0.000 2.428 485 Q HA 0.013 4.353 4.340 -0.001 0.000 0.276 485 Q C 1.325 177.416 176.000 0.152 0.000 1.059 485 Q CA 0.426 56.300 55.803 0.118 0.000 0.923 485 Q CB 0.897 29.680 28.738 0.076 0.000 1.283 485 Q HN 0.813 nan 8.270 nan 0.000 0.447 486 S N 1.306 117.069 115.700 0.105 0.000 2.399 486 S HA -0.179 4.290 4.470 -0.001 0.000 0.231 486 S C 1.819 176.473 174.600 0.089 0.000 1.022 486 S CA 1.796 60.051 58.200 0.092 0.000 0.983 486 S CB -0.160 63.077 63.200 0.062 0.000 0.803 486 S HN 0.708 nan 8.310 nan 0.000 0.480 487 S N 1.715 117.463 115.700 0.081 0.000 2.383 487 S HA 0.137 4.606 4.470 -0.001 0.000 0.227 487 S C 2.156 176.813 174.600 0.095 0.000 1.026 487 S CA 0.898 59.140 58.200 0.070 0.000 0.981 487 S CB -1.014 62.218 63.200 0.053 0.000 0.818 487 S HN 0.760 nan 8.310 nan 0.000 0.472 488 A N 1.454 124.356 122.820 0.136 0.000 1.972 488 A HA 0.095 4.415 4.320 -0.001 0.000 0.219 488 A C 2.350 180.067 177.584 0.220 0.000 1.169 488 A CA 1.530 53.678 52.037 0.185 0.000 0.635 488 A CB -0.911 18.229 19.000 0.233 0.000 0.810 488 A HN 0.444 nan 8.150 nan 0.000 0.446 489 V N -0.531 119.504 119.914 0.203 0.000 2.323 489 V HA -0.217 3.902 4.120 -0.001 0.000 0.244 489 V C 2.592 178.765 176.094 0.132 0.000 1.041 489 V CA 1.748 64.149 62.300 0.167 0.000 1.025 489 V CB -0.671 31.215 31.823 0.105 0.000 0.656 489 V HN 0.444 nan 8.190 nan 0.000 0.451 490 M N 0.442 120.087 119.600 0.075 0.000 2.108 490 M HA -0.155 4.324 4.480 -0.001 0.000 0.261 490 M C 2.360 178.669 176.300 0.016 0.000 1.066 490 M CA 2.253 57.561 55.300 0.014 0.000 1.107 490 M CB -1.631 30.976 32.600 0.012 0.000 1.356 490 M HN 0.397 nan 8.290 nan 0.000 0.406 491 A N -0.173 122.680 122.820 0.055 0.000 1.877 491 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 491 A C 2.364 179.989 177.584 0.068 0.000 1.186 491 A CA 1.375 53.443 52.037 0.053 0.000 0.620 491 A CB -0.983 18.055 19.000 0.063 0.000 0.822 491 A HN 0.465 nan 8.150 nan 0.000 0.443 492 L N -0.898 120.400 121.223 0.125 0.000 2.043 492 L HA -0.288 4.051 4.340 -0.001 0.000 0.212 492 L C 2.980 179.956 176.870 0.177 0.000 1.075 492 L CA 2.016 56.965 54.840 0.181 0.000 0.752 492 L CB -0.429 41.790 42.059 0.267 0.000 0.891 492 L HN 0.586 nan 8.230 nan 0.000 0.432 493 Q N -0.419 119.394 119.800 0.021 0.000 2.046 493 Q HA -0.217 4.122 4.340 -0.001 0.000 0.200 493 Q C 2.116 177.983 176.000 -0.223 0.000 0.975 493 Q CA 1.295 56.820 55.803 -0.462 0.000 0.836 493 Q CB 0.103 28.308 28.738 -0.888 0.000 0.896 493 Q HN 0.430 nan 8.270 nan 0.000 0.428 494 E N -0.207 119.922 120.200 -0.118 0.000 2.160 494 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 494 E C 1.710 178.308 176.600 -0.004 0.000 0.991 494 E CA 1.032 57.395 56.400 -0.062 0.000 0.810 494 E CB -0.008 29.674 29.700 -0.031 0.000 0.742 494 E HN 0.405 nan 8.360 nan 0.000 0.466 495 A N 0.769 123.607 122.820 0.030 0.000 1.930 495 A HA -0.074 4.245 4.320 -0.001 0.000 0.215 495 A C 2.390 180.036 177.584 0.103 0.000 1.176 495 A CA 1.253 53.328 52.037 0.063 0.000 0.632 495 A CB -0.130 18.907 19.000 0.062 0.000 0.819 495 A HN 0.152 nan 8.150 nan 0.000 0.445 496 S N 0.298 116.067 115.700 0.114 0.000 2.387 496 S HA -0.117 4.353 4.470 -0.001 0.000 0.226 496 S C 1.689 176.397 174.600 0.181 0.000 1.026 496 S CA 1.232 59.536 58.200 0.173 0.000 0.972 496 S CB -0.263 63.083 63.200 0.243 0.000 0.814 496 S HN 0.699 nan 8.310 nan 0.000 0.477 497 E N 1.773 122.023 120.200 0.083 0.000 2.107 497 E HA -0.010 4.340 4.350 -0.001 0.000 0.191 497 E C 2.294 178.941 176.600 0.078 0.000 0.982 497 E CA 0.921 57.361 56.400 0.068 0.000 0.809 497 E CB -0.260 29.435 29.700 -0.008 0.000 0.756 497 E HN 0.539 nan 8.360 nan 0.000 0.459 498 A N 0.834 123.699 122.820 0.074 0.000 2.067 498 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 498 A C 1.924 179.546 177.584 0.063 0.000 1.158 498 A CA 1.010 53.082 52.037 0.060 0.000 0.661 498 A CB -0.496 18.536 19.000 0.054 0.000 0.801 498 A HN 0.394 nan 8.150 nan 0.000 0.452 499 Y N 0.213 120.513 120.300 -0.000 0.000 2.138 499 Y HA -0.018 4.532 4.550 -0.001 0.000 0.286 499 Y C 1.890 177.761 175.900 -0.048 0.000 1.115 499 Y CA 1.601 59.690 58.100 -0.018 0.000 1.105 499 Y CB -0.418 38.035 38.460 -0.011 0.000 1.004 499 Y HN 0.144 nan 8.280 nan 0.000 0.494 500 L N -0.486 120.701 121.223 -0.060 0.000 2.079 500 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 500 L C 2.389 179.150 176.870 -0.181 0.000 1.081 500 L CA 1.208 55.905 54.840 -0.238 0.000 0.752 500 L CB -0.749 41.318 42.059 0.014 0.000 0.896 500 L HN 0.211 nan 8.230 nan 0.000 0.433 501 V N 0.082 120.009 119.914 0.022 0.000 2.343 501 V HA -0.305 3.814 4.120 -0.001 0.000 0.247 501 V C 2.728 178.844 176.094 0.037 0.000 1.051 501 V CA 1.872 64.245 62.300 0.122 0.000 1.036 501 V CB -0.712 31.156 31.823 0.076 0.000 0.654 501 V HN 0.499 nan 8.190 nan 0.000 0.451 502 A N -0.446 122.326 122.820 -0.079 0.000 1.930 502 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 502 A C 2.113 179.585 177.584 -0.186 0.000 1.175 502 A CA 1.864 53.835 52.037 -0.110 0.000 0.627 502 A CB -0.524 18.401 19.000 -0.124 0.000 0.815 502 A HN 0.466 nan 8.150 nan 0.000 0.443 503 L N -1.582 119.413 121.223 -0.380 0.000 2.275 503 L HA 0.029 4.368 4.340 -0.001 0.000 0.215 503 L C 2.007 178.694 176.870 -0.306 0.000 1.119 503 L CA 1.463 56.042 54.840 -0.434 0.000 0.790 503 L CB -0.578 41.063 42.059 -0.697 0.000 0.919 503 L HN 0.429 nan 8.230 nan 0.000 0.443 504 F N -0.097 119.778 119.950 -0.125 0.000 2.163 504 F HA -0.148 4.379 4.527 -0.001 0.000 0.297 504 F C 2.346 178.110 175.800 -0.059 0.000 1.094 504 F CA 1.118 59.073 58.000 -0.075 0.000 1.290 504 F CB -0.039 38.924 39.000 -0.062 0.000 1.017 504 F HN 0.113 nan 8.300 nan 0.000 0.483 505 E N 0.168 120.425 120.200 0.096 0.000 2.118 505 E HA -0.224 4.126 4.350 -0.001 0.000 0.195 505 E C 1.421 178.030 176.600 0.015 0.000 0.992 505 E CA 1.465 57.893 56.400 0.046 0.000 0.804 505 E CB -0.183 29.526 29.700 0.016 0.000 0.741 505 E HN 0.422 nan 8.360 nan 0.000 0.458 506 D N -0.225 120.163 120.400 -0.021 0.000 2.234 506 D HA -0.054 4.585 4.640 -0.001 0.000 0.205 506 D C 1.823 178.116 176.300 -0.010 0.000 0.962 506 D CA 0.844 54.827 54.000 -0.029 0.000 0.855 506 D CB -0.300 40.464 40.800 -0.059 0.000 0.951 506 D HN 0.056 nan 8.370 nan 0.000 0.500 507 T N 0.948 115.506 114.554 0.007 0.000 2.737 507 T HA -0.157 4.193 4.350 -0.001 0.000 0.265 507 T C 1.766 176.503 174.700 0.061 0.000 1.038 507 T CA 1.233 63.356 62.100 0.039 0.000 1.144 507 T CB -0.299 68.618 68.868 0.082 0.000 0.866 507 T HN 0.042 nan 8.240 nan 0.000 0.434 508 N N 0.926 119.673 118.700 0.079 0.000 2.137 508 N HA -0.031 4.708 4.740 -0.001 0.000 0.190 508 N C 1.699 177.237 175.510 0.047 0.000 1.017 508 N CA 1.093 54.181 53.050 0.063 0.000 0.859 508 N CB -0.475 38.047 38.487 0.058 0.000 1.002 508 N HN 0.342 nan 8.380 nan 0.000 0.428 509 L N -0.710 120.534 121.223 0.035 0.000 2.027 509 L HA -0.173 4.166 4.340 -0.001 0.000 0.206 509 L C 2.378 179.273 176.870 0.042 0.000 1.074 509 L CA 0.848 55.706 54.840 0.029 0.000 0.745 509 L CB -0.418 41.644 42.059 0.005 0.000 0.898 509 L HN 0.282 nan 8.230 nan 0.000 0.433 510 C N -0.384 118.932 119.300 0.027 0.000 2.411 510 C HA -0.170 4.289 4.460 -0.001 0.000 0.279 510 C C 3.072 178.114 174.990 0.087 0.000 1.288 510 C CA 0.741 59.785 59.018 0.042 0.000 1.764 510 C CB -1.116 26.636 27.740 0.020 0.000 1.974 510 C HN 0.617 nan 8.230 nan 0.000 0.498 511 A N 0.461 123.323 122.820 0.069 0.000 1.897 511 A HA -0.034 4.286 4.320 -0.001 0.000 0.215 511 A C 1.981 179.607 177.584 0.070 0.000 1.181 511 A CA 1.295 53.371 52.037 0.065 0.000 0.620 511 A CB -0.539 18.493 19.000 0.052 0.000 0.821 511 A HN 0.579 nan 8.150 nan 0.000 0.443 512 I N -0.859 119.753 120.570 0.070 0.000 2.454 512 I HA -0.255 3.914 4.170 -0.001 0.000 0.254 512 I C 2.377 178.552 176.117 0.097 0.000 1.156 512 I CA 1.733 63.072 61.300 0.065 0.000 1.433 512 I CB -0.504 37.530 38.000 0.057 0.000 1.082 512 I HN 0.552 nan 8.210 nan 0.000 0.432 513 H N 1.386 120.461 119.070 0.008 0.000 2.491 513 H HA 0.007 4.563 4.556 -0.001 0.000 0.290 513 H C 1.874 177.206 175.328 0.007 0.000 1.050 513 H CA 1.312 57.364 56.048 0.007 0.000 1.309 513 H CB 0.211 29.977 29.762 0.006 0.000 1.392 513 H HN 0.286 nan 8.280 nan 0.000 0.554 514 A N 0.204 123.048 122.820 0.039 0.000 2.379 514 A HA 0.185 4.504 4.320 -0.001 0.000 0.236 514 A C 0.446 178.014 177.584 -0.027 0.000 1.272 514 A CA 0.015 52.039 52.037 -0.023 0.000 0.886 514 A CB -0.183 18.837 19.000 0.032 0.000 0.962 514 A HN 0.473 nan 8.150 nan 0.000 0.504 515 K N -0.465 119.922 120.400 -0.022 0.000 3.096 515 K HA -0.186 4.133 4.320 -0.001 0.000 0.266 515 K C -0.185 176.414 176.600 -0.001 0.000 1.043 515 K CA 0.878 57.156 56.287 -0.016 0.000 0.758 515 K CB -1.319 31.161 32.500 -0.034 0.000 1.260 515 K HN 0.653 nan 8.250 nan 0.000 0.481 516 R N -0.422 120.085 120.500 0.012 0.000 2.939 516 R HA 0.504 4.843 4.340 -0.001 0.000 0.254 516 R C 1.030 177.341 176.300 0.018 0.000 1.123 516 R CA -0.244 55.865 56.100 0.015 0.000 1.020 516 R CB 1.453 31.765 30.300 0.019 0.000 1.206 516 R HN 0.080 nan 8.270 nan 0.000 0.491 517 V N -3.308 116.616 119.914 0.016 0.000 3.337 517 V HA 0.296 4.415 4.120 -0.001 0.000 0.307 517 V C -0.290 175.812 176.094 0.014 0.000 1.505 517 V CA -0.212 62.097 62.300 0.015 0.000 1.072 517 V CB 1.128 32.956 31.823 0.010 0.000 0.929 517 V HN 0.565 nan 8.190 nan 0.000 0.455 518 T N 4.749 119.313 114.554 0.017 0.000 2.809 518 T HA 0.636 4.986 4.350 -0.001 0.000 0.296 518 T C 0.084 174.801 174.700 0.027 0.000 1.015 518 T CA -0.180 61.930 62.100 0.017 0.000 0.954 518 T CB 1.393 70.270 68.868 0.015 0.000 0.950 518 T HN 0.569 nan 8.240 nan 0.000 0.450 519 I N 1.696 122.286 120.570 0.034 0.000 2.752 519 I HA 0.431 4.600 4.170 -0.001 0.000 0.287 519 I C -0.146 176.005 176.117 0.057 0.000 1.188 519 I CA -0.128 61.206 61.300 0.056 0.000 1.427 519 I CB 0.303 38.356 38.000 0.087 0.000 1.365 519 I HN 0.476 nan 8.210 nan 0.000 0.585 520 M N 4.755 124.390 119.600 0.058 0.000 2.691 520 M HA 0.407 4.887 4.480 -0.001 0.000 0.293 520 M C -2.050 174.281 176.300 0.053 0.000 1.259 520 M CA -1.587 53.744 55.300 0.052 0.000 0.827 520 M CB 1.679 34.302 32.600 0.038 0.000 1.753 520 M HN 0.224 nan 8.290 nan 0.000 0.465 521 P HA -0.229 nan 4.420 nan 0.000 0.216 521 P C 0.899 178.218 177.300 0.031 0.000 1.157 521 P CA 1.885 65.008 63.100 0.039 0.000 0.880 521 P CB -0.125 31.595 31.700 0.033 0.000 0.791 522 K N -0.703 119.715 120.400 0.029 0.000 2.063 522 K HA -0.190 4.130 4.320 -0.001 0.000 0.208 522 K C 1.605 178.221 176.600 0.026 0.000 1.048 522 K CA 1.904 58.206 56.287 0.025 0.000 0.928 522 K CB -1.112 31.404 32.500 0.026 0.000 0.713 522 K HN 0.063 nan 8.250 nan 0.000 0.442 523 D N 1.146 121.566 120.400 0.033 0.000 2.158 523 D HA -0.144 4.496 4.640 -0.001 0.000 0.197 523 D C 2.027 178.337 176.300 0.017 0.000 0.995 523 D CA 1.275 55.295 54.000 0.033 0.000 0.846 523 D CB -0.080 40.748 40.800 0.047 0.000 0.941 523 D HN 0.352 nan 8.370 nan 0.000 0.456 524 I N 0.612 121.190 120.570 0.014 0.000 2.333 524 I HA -0.221 3.949 4.170 -0.001 0.000 0.246 524 I C 2.522 178.630 176.117 -0.015 0.000 1.106 524 I CA 0.703 61.993 61.300 -0.016 0.000 1.411 524 I CB -0.086 37.902 38.000 -0.021 0.000 1.082 524 I HN -0.068 nan 8.210 nan 0.000 0.420 525 Q N 0.228 120.028 119.800 0.001 0.000 2.061 525 Q HA -0.270 4.069 4.340 -0.001 0.000 0.204 525 Q C 2.246 178.246 176.000 -0.000 0.000 0.984 525 Q CA 1.720 57.525 55.803 0.003 0.000 0.846 525 Q CB -0.245 28.500 28.738 0.010 0.000 0.902 525 Q HN 0.360 nan 8.270 nan 0.000 0.421 526 L N 0.517 121.741 121.223 0.001 0.000 2.017 526 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 526 L C 2.148 179.008 176.870 -0.016 0.000 1.073 526 L CA 2.162 57.001 54.840 -0.003 0.000 0.745 526 L CB -0.884 41.178 42.059 0.004 0.000 0.894 526 L HN 0.138 nan 8.230 nan 0.000 0.432 527 A N -0.259 122.547 122.820 -0.023 0.000 1.883 527 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 527 A C 2.450 180.015 177.584 -0.032 0.000 1.186 527 A CA 2.058 54.072 52.037 -0.038 0.000 0.624 527 A CB -0.654 18.314 19.000 -0.054 0.000 0.822 527 A HN 0.524 nan 8.150 nan 0.000 0.444 528 R N -1.261 119.224 120.500 -0.025 0.000 2.148 528 R HA -0.072 4.268 4.340 -0.001 0.000 0.227 528 R C 2.482 178.781 176.300 -0.001 0.000 1.103 528 R CA 1.218 57.314 56.100 -0.007 0.000 0.983 528 R CB -0.239 30.065 30.300 0.008 0.000 0.874 528 R HN 0.568 nan 8.270 nan 0.000 0.451 529 R N 0.974 121.471 120.500 -0.005 0.000 2.062 529 R HA -0.059 4.280 4.340 -0.001 0.000 0.231 529 R C 2.103 178.399 176.300 -0.006 0.000 1.136 529 R CA 1.328 57.426 56.100 -0.002 0.000 0.948 529 R CB -0.193 30.105 30.300 -0.002 0.000 0.845 529 R HN 0.136 nan 8.270 nan 0.000 0.430 530 I N 0.444 121.006 120.570 -0.014 0.000 2.530 530 I HA -0.247 3.923 4.170 -0.001 0.000 0.257 530 I C 2.309 178.418 176.117 -0.014 0.000 1.179 530 I CA 1.129 62.418 61.300 -0.018 0.000 1.440 530 I CB -0.128 37.854 38.000 -0.030 0.000 1.087 530 I HN 0.181 nan 8.210 nan 0.000 0.440 531 R N 0.395 120.889 120.500 -0.011 0.000 2.153 531 R HA 0.034 4.374 4.340 -0.001 0.000 0.218 531 R C 1.357 177.660 176.300 0.006 0.000 1.072 531 R CA 0.919 57.017 56.100 -0.003 0.000 0.990 531 R CB 0.103 30.403 30.300 0.001 0.000 0.889 531 R HN 0.456 nan 8.270 nan 0.000 0.452 532 G N 0.737 109.540 108.800 0.006 0.000 2.143 532 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.175 532 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.175 532 G C -0.187 174.720 174.900 0.011 0.000 1.004 532 G CA -0.047 45.057 45.100 0.007 0.000 0.671 532 G HN 0.456 nan 8.290 nan 0.000 0.512 533 E N -0.456 119.754 120.200 0.016 0.000 2.869 533 E HA 0.410 4.760 4.350 -0.001 0.000 0.207 533 E C 1.544 178.152 176.600 0.013 0.000 0.986 533 E CA -0.673 55.737 56.400 0.018 0.000 1.131 533 E CB 0.753 30.475 29.700 0.036 0.000 1.098 533 E HN 0.300 nan 8.360 nan 0.000 0.459 534 R N 0.477 120.982 120.500 0.009 0.000 2.428 534 R HA 0.373 4.713 4.340 -0.001 0.000 0.193 534 R C 0.388 176.693 176.300 0.007 0.000 0.852 534 R CA 0.767 56.872 56.100 0.008 0.000 1.055 534 R CB 0.767 31.071 30.300 0.007 0.000 1.343 534 R HN 0.159 nan 8.270 nan 0.000 0.655 535 A N 0.000 122.823 122.820 0.006 0.000 2.254 535 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 535 A CA 0.000 52.041 52.037 0.006 0.000 0.836 535 A CB 0.000 19.004 19.000 0.006 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486