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 3d1b_1_A DATA FIRST_RESID 434 DATA SEQUENCE DKNDLYINWL KSLSFFQTNS SCAEALVKVI PHYHNKLIDF SQVLQLVFSA DATA SEQUENCE SEKFPIQENQ PLPEQLMFLS NLEKQTPFAK AVGSSIYKLV TGKNLSLDFA DATA SEQUENCE SQILKEASIL E 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 434 D HA 0.000 nan 4.640 nan 0.000 0.175 434 D C 0.000 176.175 176.300 -0.209 0.000 2.045 434 D CA 0.000 53.915 54.000 -0.142 0.000 0.868 434 D CB 0.000 40.730 40.800 -0.117 0.000 0.688 435 K N 1.084 121.340 120.400 -0.239 0.000 2.360 435 K HA -0.069 4.250 4.320 -0.002 0.000 0.201 435 K C 1.310 177.600 176.600 -0.517 0.000 1.046 435 K CA 1.533 57.604 56.287 -0.361 0.000 0.945 435 K CB -0.140 32.167 32.500 -0.321 0.000 0.750 435 K HN -0.032 nan 8.250 nan 0.000 0.464 436 N N 1.299 119.790 118.700 -0.348 0.000 2.142 436 N HA -0.115 4.623 4.740 -0.002 0.000 0.186 436 N C 0.925 176.356 175.510 -0.131 0.000 1.023 436 N CA 1.675 54.594 53.050 -0.219 0.000 0.852 436 N CB -0.186 38.237 38.487 -0.107 0.000 0.998 436 N HN 0.310 nan 8.380 nan 0.000 0.424 437 D N -0.175 120.135 120.400 -0.149 0.000 2.123 437 D HA -0.002 4.637 4.640 -0.002 0.000 0.200 437 D C 1.935 178.067 176.300 -0.280 0.000 0.976 437 D CA 0.412 54.336 54.000 -0.126 0.000 0.831 437 D CB -0.134 40.597 40.800 -0.115 0.000 0.974 437 D HN 0.136 nan 8.370 nan 0.000 0.469 438 L N -0.078 120.881 121.223 -0.441 0.000 2.013 438 L HA -0.261 4.078 4.340 -0.002 0.000 0.212 438 L C 2.203 178.451 176.870 -1.037 0.000 1.073 438 L CA 1.214 55.547 54.840 -0.846 0.000 0.753 438 L CB -0.420 41.026 42.059 -1.021 0.000 0.890 438 L HN 0.184 nan 8.230 nan 0.000 0.432 439 Y N -0.633 119.060 120.300 -1.012 0.000 2.207 439 Y HA -0.258 4.291 4.550 -0.002 0.000 0.287 439 Y C 2.487 178.075 175.900 -0.519 0.000 1.156 439 Y CA 0.664 58.196 58.100 -0.948 0.000 1.182 439 Y CB -0.449 37.148 38.460 -1.438 0.000 0.979 439 Y HN 0.109 nan 8.280 nan 0.000 0.521 440 I N 0.041 120.502 120.570 -0.182 0.000 2.252 440 I HA -0.269 3.900 4.170 -0.002 0.000 0.245 440 I C 1.753 177.832 176.117 -0.063 0.000 1.102 440 I CA 1.197 62.518 61.300 0.036 0.000 1.385 440 I CB -1.105 36.934 38.000 0.065 0.000 1.064 440 I HN 0.248 nan 8.210 nan 0.000 0.414 441 N N 0.100 118.695 118.700 -0.174 0.000 2.166 441 N HA -0.206 4.532 4.740 -0.002 0.000 0.186 441 N C 1.666 177.153 175.510 -0.038 0.000 1.019 441 N CA 1.083 54.048 53.050 -0.141 0.000 0.856 441 N CB -0.351 38.012 38.487 -0.207 0.000 0.993 441 N HN 0.356 nan 8.380 nan 0.000 0.426 442 W N 1.258 122.406 121.300 -0.253 0.000 2.381 442 W HA 0.059 4.718 4.660 -0.001 0.000 0.301 442 W C 2.115 178.606 176.519 -0.047 0.000 1.205 442 W CA -0.026 57.115 57.345 -0.339 0.000 1.285 442 W CB -1.254 27.572 29.460 -1.057 0.000 1.133 442 W HN 0.095 nan 8.180 nan 0.000 0.521 443 L N 1.646 123.055 121.223 0.310 0.000 2.012 443 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 443 L C 2.098 178.851 176.870 -0.195 0.000 1.073 443 L CA 2.111 57.123 54.840 0.287 0.000 0.748 443 L CB -0.984 41.209 42.059 0.224 0.000 0.891 443 L HN -0.157 nan 8.230 nan 0.000 0.431 444 K N -0.775 119.384 120.400 -0.402 0.000 2.280 444 K HA -0.047 4.272 4.320 -0.002 0.000 0.202 444 K C 1.794 178.366 176.600 -0.047 0.000 1.047 444 K CA 1.244 57.184 56.287 -0.579 0.000 0.942 444 K CB -0.132 32.203 32.500 -0.275 0.000 0.739 444 K HN 0.359 nan 8.250 nan 0.000 0.457 445 S N 0.758 116.496 115.700 0.064 0.000 2.558 445 S HA 0.106 4.575 4.470 -0.002 0.000 0.217 445 S C 0.545 175.260 174.600 0.192 0.000 0.975 445 S CA 0.002 58.288 58.200 0.143 0.000 0.912 445 S CB 0.049 63.334 63.200 0.142 0.000 0.776 445 S HN 0.159 nan 8.310 nan 0.000 0.526 446 L N 1.808 123.183 121.223 0.254 0.000 2.410 446 L HA 0.147 4.486 4.340 -0.002 0.000 0.273 446 L C 1.397 178.457 176.870 0.316 0.000 1.152 446 L CA -0.361 54.657 54.840 0.296 0.000 0.855 446 L CB 0.733 43.036 42.059 0.406 0.000 1.129 446 L HN 0.112 nan 8.230 nan 0.000 0.463 447 S N 2.370 118.214 115.700 0.239 0.000 2.383 447 S HA -0.215 4.254 4.470 -0.002 0.000 0.229 447 S C 1.512 176.302 174.600 0.316 0.000 1.030 447 S CA 1.202 59.541 58.200 0.233 0.000 1.002 447 S CB -0.270 63.031 63.200 0.170 0.000 0.829 447 S HN 0.674 nan 8.310 nan 0.000 0.467 448 F N 1.498 121.548 119.950 0.166 0.000 2.171 448 F HA -0.073 4.453 4.527 -0.002 0.000 0.300 448 F C 1.786 177.755 175.800 0.282 0.000 1.090 448 F CA 0.825 58.946 58.000 0.202 0.000 1.293 448 F CB -0.595 38.438 39.000 0.054 0.000 1.013 448 F HN 0.240 nan 8.300 nan 0.000 0.486 449 F N 1.126 121.168 119.950 0.154 0.000 2.163 449 F HA -0.148 4.378 4.527 -0.002 0.000 0.297 449 F C 2.332 178.156 175.800 0.039 0.000 1.094 449 F CA 1.691 59.738 58.000 0.079 0.000 1.290 449 F CB -0.589 38.536 39.000 0.209 0.000 1.017 449 F HN -0.011 nan 8.300 nan 0.000 0.483 450 Q N -0.645 119.329 119.800 0.291 0.000 2.488 450 Q HA -0.088 4.251 4.340 -0.002 0.000 0.211 450 Q C 1.551 177.582 176.000 0.052 0.000 0.967 450 Q CA 1.481 57.387 55.803 0.172 0.000 0.926 450 Q CB -0.309 28.566 28.738 0.228 0.000 0.992 450 Q HN 0.532 nan 8.270 nan 0.000 0.506 451 T N -3.705 110.869 114.554 0.034 0.000 3.069 451 T HA 0.134 4.482 4.350 -0.002 0.000 0.252 451 T C 0.258 174.921 174.700 -0.062 0.000 1.053 451 T CA -0.265 61.850 62.100 0.026 0.000 0.964 451 T CB 0.079 69.019 68.868 0.120 0.000 1.005 451 T HN -0.012 nan 8.240 nan 0.000 0.532 452 N N 1.942 120.530 118.700 -0.186 0.000 2.696 452 N HA 0.324 5.063 4.740 -0.002 0.000 0.246 452 N C 1.073 176.406 175.510 -0.295 0.000 1.057 452 N CA -0.197 52.707 53.050 -0.243 0.000 0.867 452 N CB 1.576 39.846 38.487 -0.360 0.000 1.141 452 N HN 0.242 nan 8.380 nan 0.000 0.517 453 S N 0.109 115.694 115.700 -0.192 0.000 2.419 453 S HA -0.242 4.227 4.470 -0.002 0.000 0.235 453 S C 1.935 176.424 174.600 -0.185 0.000 1.019 453 S CA 1.476 59.569 58.200 -0.180 0.000 0.982 453 S CB -0.363 62.779 63.200 -0.097 0.000 0.789 453 S HN 0.506 nan 8.310 nan 0.000 0.490 454 S N 0.686 116.292 115.700 -0.157 0.000 2.399 454 S HA -0.094 4.375 4.470 -0.002 0.000 0.231 454 S C 1.971 176.483 174.600 -0.148 0.000 1.022 454 S CA 0.919 59.051 58.200 -0.114 0.000 0.983 454 S CB -1.350 61.808 63.200 -0.071 0.000 0.803 454 S HN 0.677 nan 8.310 nan 0.000 0.480 455 C N 1.862 121.001 119.300 -0.268 0.000 2.457 455 C HA 0.322 4.780 4.460 -0.002 0.000 0.278 455 C C 3.324 178.086 174.990 -0.381 0.000 1.309 455 C CA 0.371 59.203 59.018 -0.311 0.000 1.735 455 C CB -1.594 25.870 27.740 -0.460 0.000 1.992 455 C HN 0.761 nan 8.230 nan 0.000 0.493 456 A N 0.733 123.194 122.820 -0.599 0.000 1.902 456 A HA -0.204 4.114 4.320 -0.002 0.000 0.217 456 A C 1.944 179.510 177.584 -0.030 0.000 1.181 456 A CA 1.761 53.633 52.037 -0.275 0.000 0.623 456 A CB -0.550 18.311 19.000 -0.231 0.000 0.818 456 A HN 0.684 nan 8.150 nan 0.000 0.443 457 E N -0.245 119.913 120.200 -0.070 0.000 2.110 457 E HA -0.077 4.272 4.350 -0.002 0.000 0.193 457 E C 2.263 178.866 176.600 0.004 0.000 0.988 457 E CA 1.028 57.416 56.400 -0.019 0.000 0.804 457 E CB -0.277 29.404 29.700 -0.032 0.000 0.745 457 E HN 0.623 nan 8.360 nan 0.000 0.458 458 A N 0.930 123.747 122.820 -0.006 0.000 1.898 458 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 458 A C 2.139 179.746 177.584 0.038 0.000 1.181 458 A CA 0.960 53.006 52.037 0.015 0.000 0.620 458 A CB -0.519 18.484 19.000 0.005 0.000 0.819 458 A HN 0.243 nan 8.150 nan 0.000 0.442 459 L N 0.054 121.325 121.223 0.079 0.000 2.079 459 L HA -0.117 4.222 4.340 -0.002 0.000 0.210 459 L C 2.344 179.254 176.870 0.066 0.000 1.081 459 L CA 1.787 56.683 54.840 0.094 0.000 0.752 459 L CB -0.513 41.681 42.059 0.226 0.000 0.896 459 L HN 0.154 nan 8.230 nan 0.000 0.433 460 V N -0.258 119.699 119.914 0.073 0.000 2.392 460 V HA -0.314 3.805 4.120 -0.002 0.000 0.249 460 V C 2.517 178.628 176.094 0.029 0.000 1.059 460 V CA 2.160 64.493 62.300 0.055 0.000 1.051 460 V CB -0.679 31.174 31.823 0.050 0.000 0.658 460 V HN 0.495 nan 8.190 nan 0.000 0.455 461 K N -0.705 119.712 120.400 0.029 0.000 2.186 461 K HA 0.014 4.333 4.320 -0.002 0.000 0.202 461 K C 1.991 178.610 176.600 0.031 0.000 1.052 461 K CA 0.811 57.115 56.287 0.027 0.000 0.965 461 K CB -0.040 32.489 32.500 0.048 0.000 0.746 461 K HN 0.339 nan 8.250 nan 0.000 0.457 462 V N 1.762 121.704 119.914 0.046 0.000 2.446 462 V HA -0.142 3.977 4.120 -0.002 0.000 0.244 462 V C 2.130 178.239 176.094 0.025 0.000 1.039 462 V CA 1.001 63.352 62.300 0.086 0.000 1.045 462 V CB -0.213 31.628 31.823 0.029 0.000 0.681 462 V HN 0.260 nan 8.190 nan 0.000 0.459 463 I N 0.600 121.151 120.570 -0.031 0.000 2.315 463 I HA -0.197 3.972 4.170 -0.002 0.000 0.251 463 I C -0.320 175.716 176.117 -0.135 0.000 1.125 463 I CA 1.638 62.888 61.300 -0.084 0.000 1.392 463 I CB -0.645 37.310 38.000 -0.074 0.000 1.065 463 I HN 0.345 nan 8.210 nan 0.000 0.424 464 P HA -0.177 nan 4.420 nan 0.000 0.216 464 P C 1.239 178.465 177.300 -0.122 0.000 1.150 464 P CA 1.471 64.498 63.100 -0.120 0.000 0.837 464 P CB -0.217 31.325 31.700 -0.263 0.000 0.786 465 H N -2.833 116.276 119.070 0.064 0.000 2.491 465 H HA -0.107 4.448 4.556 -0.002 0.000 0.290 465 H C 1.851 177.236 175.328 0.095 0.000 1.050 465 H CA 0.996 57.083 56.048 0.065 0.000 1.309 465 H CB -0.806 28.986 29.762 0.050 0.000 1.392 465 H HN 0.257 nan 8.280 nan 0.000 0.554 466 Y N 1.524 121.826 120.300 0.003 0.000 2.206 466 Y HA -0.132 4.417 4.550 -0.001 0.000 0.292 466 Y C 2.451 178.343 175.900 -0.014 0.000 1.123 466 Y CA 1.223 59.300 58.100 -0.038 0.000 1.142 466 Y CB -0.328 38.051 38.460 -0.135 0.000 1.006 466 Y HN 0.112 nan 8.280 nan 0.000 0.518 467 H N -0.120 118.932 119.070 -0.029 0.000 2.421 467 H HA -0.077 4.478 4.556 -0.001 0.000 0.298 467 H C 1.384 176.649 175.328 -0.105 0.000 1.087 467 H CA 1.454 57.414 56.048 -0.146 0.000 1.330 467 H CB -0.347 29.383 29.762 -0.054 0.000 1.388 467 H HN 0.376 nan 8.280 nan 0.000 0.526 468 N N 1.307 120.057 118.700 0.083 0.000 2.461 468 N HA -0.065 4.674 4.740 -0.002 0.000 0.188 468 N C 0.211 175.744 175.510 0.038 0.000 1.134 468 N CA 0.194 53.278 53.050 0.057 0.000 0.878 468 N CB 0.255 38.791 38.487 0.082 0.000 0.972 468 N HN 0.285 nan 8.380 nan 0.000 0.456 469 K N -0.174 120.234 120.400 0.014 0.000 3.129 469 K HA -0.178 4.140 4.320 -0.002 0.000 0.273 469 K C 0.636 177.267 176.600 0.051 0.000 1.123 469 K CA 0.327 56.619 56.287 0.008 0.000 0.800 469 K CB -1.931 30.558 32.500 -0.018 0.000 1.238 469 K HN 0.294 nan 8.250 nan 0.000 0.492 470 L N -0.005 121.272 121.223 0.090 0.000 2.249 470 L HA 0.188 4.527 4.340 -0.002 0.000 0.207 470 L C 1.451 178.369 176.870 0.079 0.000 1.090 470 L CA 0.692 55.579 54.840 0.078 0.000 0.802 470 L CB 0.099 42.211 42.059 0.089 0.000 0.947 470 L HN 0.350 nan 8.230 nan 0.000 0.453 471 I N -3.435 117.211 120.570 0.126 0.000 2.934 471 I HA 0.472 4.641 4.170 -0.002 0.000 0.306 471 I C -1.292 174.960 176.117 0.226 0.000 1.110 471 I CA -1.126 60.255 61.300 0.134 0.000 1.019 471 I CB 1.999 40.066 38.000 0.112 0.000 1.227 471 I HN -0.129 nan 8.210 nan 0.000 0.434 472 D N 2.340 122.861 120.400 0.201 0.000 2.478 472 D HA 0.234 4.873 4.640 -0.002 0.000 0.263 472 D C 0.514 176.974 176.300 0.267 0.000 1.153 472 D CA -0.563 53.616 54.000 0.299 0.000 1.038 472 D CB 0.751 41.676 40.800 0.209 0.000 1.120 472 D HN 0.576 nan 8.370 nan 0.000 0.564 473 F N 0.284 120.336 119.950 0.170 0.000 2.216 473 F HA -0.126 4.399 4.527 -0.002 0.000 0.300 473 F C 2.217 178.009 175.800 -0.014 0.000 1.085 473 F CA 1.318 59.277 58.000 -0.068 0.000 1.326 473 F CB -0.236 38.815 39.000 0.085 0.000 1.027 473 F HN 0.260 nan 8.300 nan 0.000 0.497 474 S N -0.137 115.610 115.700 0.079 0.000 2.382 474 S HA -0.244 4.224 4.470 -0.002 0.000 0.228 474 S C 1.862 176.392 174.600 -0.117 0.000 1.027 474 S CA 1.487 59.682 58.200 -0.009 0.000 0.991 474 S CB -0.357 62.894 63.200 0.084 0.000 0.823 474 S HN 0.539 nan 8.310 nan 0.000 0.469 475 Q N 0.246 119.997 119.800 -0.081 0.000 2.123 475 Q HA -0.024 4.314 4.340 -0.002 0.000 0.199 475 Q C 2.271 178.163 176.000 -0.180 0.000 0.966 475 Q CA 1.075 56.828 55.803 -0.082 0.000 0.845 475 Q CB -0.278 28.451 28.738 -0.015 0.000 0.907 475 Q HN 0.351 nan 8.270 nan 0.000 0.439 476 V N 1.279 121.004 119.914 -0.316 0.000 2.295 476 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 476 V C 2.197 177.978 176.094 -0.521 0.000 1.049 476 V CA 1.596 63.635 62.300 -0.436 0.000 1.024 476 V CB -0.519 30.881 31.823 -0.705 0.000 0.648 476 V HN 0.361 nan 8.190 nan 0.000 0.447 477 L N -0.580 120.227 121.223 -0.693 0.000 2.042 477 L HA -0.272 4.067 4.340 -0.002 0.000 0.210 477 L C 2.648 179.266 176.870 -0.420 0.000 1.076 477 L CA 2.030 56.449 54.840 -0.702 0.000 0.749 477 L CB -0.574 41.167 42.059 -0.530 0.000 0.893 477 L HN 0.403 nan 8.230 nan 0.000 0.432 478 Q N 0.128 119.816 119.800 -0.187 0.000 2.084 478 Q HA -0.193 4.146 4.340 -0.002 0.000 0.202 478 Q C 2.384 178.369 176.000 -0.025 0.000 0.978 478 Q CA 1.377 57.164 55.803 -0.027 0.000 0.844 478 Q CB 0.021 28.754 28.738 -0.008 0.000 0.898 478 Q HN 0.490 nan 8.270 nan 0.000 0.426 479 L N -0.515 120.658 121.223 -0.083 0.000 2.027 479 L HA -0.177 4.162 4.340 -0.002 0.000 0.206 479 L C 2.386 179.232 176.870 -0.041 0.000 1.074 479 L CA 0.772 55.584 54.840 -0.046 0.000 0.745 479 L CB -0.437 41.591 42.059 -0.051 0.000 0.898 479 L HN 0.134 nan 8.230 nan 0.000 0.433 480 V N -0.528 119.307 119.914 -0.132 0.000 2.295 480 V HA -0.280 3.839 4.120 -0.002 0.000 0.246 480 V C 2.281 178.390 176.094 0.025 0.000 1.049 480 V CA 1.800 64.036 62.300 -0.106 0.000 1.024 480 V CB -0.590 31.101 31.823 -0.221 0.000 0.648 480 V HN 0.226 nan 8.190 nan 0.000 0.447 481 F N 1.230 121.222 119.950 0.071 0.000 2.365 481 F HA -0.094 4.432 4.527 -0.002 0.000 0.300 481 F C 2.700 178.558 175.800 0.097 0.000 1.090 481 F CA 1.077 59.151 58.000 0.124 0.000 1.408 481 F CB -1.288 37.815 39.000 0.171 0.000 1.060 481 F HN 0.318 nan 8.300 nan 0.000 0.534 482 S N -0.214 115.619 115.700 0.221 0.000 2.474 482 S HA -0.006 4.463 4.470 -0.002 0.000 0.235 482 S C 1.935 176.614 174.600 0.133 0.000 0.997 482 S CA 0.689 58.977 58.200 0.148 0.000 0.949 482 S CB -0.546 62.706 63.200 0.087 0.000 0.766 482 S HN 0.202 nan 8.310 nan 0.000 0.517 483 A N 1.585 124.477 122.820 0.121 0.000 2.238 483 A HA 0.413 4.732 4.320 -0.002 0.000 0.210 483 A C 1.221 178.857 177.584 0.086 0.000 1.179 483 A CA 0.241 52.325 52.037 0.078 0.000 0.827 483 A CB -0.551 18.468 19.000 0.032 0.000 0.856 483 A HN 0.683 nan 8.150 nan 0.000 0.488 484 S N -0.057 115.735 115.700 0.154 0.000 2.568 484 S HA 0.227 4.696 4.470 -0.002 0.000 0.282 484 S C 0.239 175.002 174.600 0.272 0.000 1.338 484 S CA 0.326 58.622 58.200 0.159 0.000 1.045 484 S CB 0.919 64.268 63.200 0.248 0.000 0.873 484 S HN 0.485 nan 8.310 nan 0.000 0.516 485 E N 0.776 121.065 120.200 0.147 0.000 2.500 485 E HA 0.122 4.471 4.350 -0.002 0.000 0.217 485 E C -0.413 176.086 176.600 -0.168 0.000 0.848 485 E CA -0.097 56.307 56.400 0.008 0.000 1.217 485 E CB 0.416 30.092 29.700 -0.039 0.000 1.217 485 E HN 0.584 nan 8.360 nan 0.000 0.573 486 K N 1.601 121.997 120.400 -0.007 0.000 2.316 486 K HA 0.435 4.754 4.320 -0.002 0.000 0.267 486 K C -1.090 175.624 176.600 0.191 0.000 1.025 486 K CA -0.364 55.891 56.287 -0.053 0.000 0.896 486 K CB 0.812 33.310 32.500 -0.002 0.000 1.124 486 K HN -0.041 nan 8.250 nan 0.000 0.451 487 F N -0.115 119.800 119.950 -0.058 0.000 2.746 487 F HA 0.330 4.855 4.527 -0.002 0.000 0.311 487 F C -3.011 172.558 175.800 -0.386 0.000 1.135 487 F CA -2.330 55.476 58.000 -0.323 0.000 0.954 487 F CB 0.172 39.086 39.000 -0.144 0.000 1.276 487 F HN 0.236 nan 8.300 nan 0.000 0.440 488 P HA 0.328 nan 4.420 nan 0.000 0.271 488 P C -0.841 176.440 177.300 -0.032 0.000 1.218 488 P CA -0.022 62.942 63.100 -0.226 0.000 0.780 488 P CB 1.354 32.888 31.700 -0.277 0.000 0.901 489 I N 2.168 122.713 120.570 -0.042 0.000 2.530 489 I HA 0.371 4.540 4.170 -0.002 0.000 0.297 489 I C 0.038 176.147 176.117 -0.013 0.000 1.011 489 I CA -0.596 60.709 61.300 0.009 0.000 1.107 489 I CB 1.703 39.687 38.000 -0.027 0.000 1.285 489 I HN 0.411 nan 8.210 nan 0.000 0.436 490 Q N 4.169 123.965 119.800 -0.006 0.000 2.275 490 Q HA 0.359 4.698 4.340 -0.002 0.000 0.258 490 Q C -1.282 174.706 176.000 -0.020 0.000 0.960 490 Q CA -0.360 55.433 55.803 -0.017 0.000 0.801 490 Q CB 1.704 30.431 28.738 -0.018 0.000 1.302 490 Q HN 0.589 nan 8.270 nan 0.000 0.433 491 E N 2.478 122.666 120.200 -0.019 0.000 2.318 491 E HA 0.314 4.663 4.350 -0.002 0.000 0.265 491 E C -0.370 176.217 176.600 -0.021 0.000 1.069 491 E CA -0.624 55.764 56.400 -0.021 0.000 0.893 491 E CB 0.585 30.274 29.700 -0.018 0.000 1.076 491 E HN 0.646 nan 8.360 nan 0.000 0.414 492 N N 2.597 121.283 118.700 -0.023 0.000 2.669 492 N HA -0.208 4.531 4.740 -0.002 0.000 0.266 492 N C -0.967 174.534 175.510 -0.016 0.000 1.024 492 N CA 0.883 53.922 53.050 -0.018 0.000 0.766 492 N CB -0.844 37.635 38.487 -0.013 0.000 0.898 492 N HN 0.498 nan 8.380 nan 0.000 0.548 493 Q N 0.671 120.458 119.800 -0.022 0.000 2.340 493 Q HA 0.281 4.620 4.340 -0.002 0.000 0.249 493 Q C -1.737 174.260 176.000 -0.005 0.000 0.957 493 Q CA -1.226 54.566 55.803 -0.017 0.000 0.882 493 Q CB 0.464 29.183 28.738 -0.032 0.000 1.235 493 Q HN 0.238 nan 8.270 nan 0.000 0.439 494 P HA -0.101 nan 4.420 nan 0.000 0.265 494 P C 0.148 177.461 177.300 0.022 0.000 1.193 494 P CA -0.039 63.067 63.100 0.011 0.000 0.765 494 P CB 0.756 32.463 31.700 0.011 0.000 0.823 495 L N 6.177 127.414 121.223 0.024 0.000 2.017 495 L HA -0.017 4.322 4.340 -0.002 0.000 0.208 495 L C -0.864 176.029 176.870 0.038 0.000 1.073 495 L CA 2.133 56.994 54.840 0.035 0.000 0.745 495 L CB -2.308 39.768 42.059 0.028 0.000 0.894 495 L HN 0.275 nan 8.230 nan 0.000 0.432 496 P HA -0.179 nan 4.420 nan 0.000 0.216 496 P C 1.248 178.571 177.300 0.037 0.000 1.153 496 P CA 1.611 64.728 63.100 0.027 0.000 0.858 496 P CB 0.040 31.752 31.700 0.020 0.000 0.789 497 E N -0.702 119.523 120.200 0.041 0.000 2.110 497 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 497 E C 2.160 178.814 176.600 0.090 0.000 0.988 497 E CA 1.076 57.510 56.400 0.056 0.000 0.804 497 E CB -0.630 29.096 29.700 0.043 0.000 0.745 497 E HN 0.402 nan 8.360 nan 0.000 0.458 498 Q N -0.152 119.699 119.800 0.085 0.000 2.123 498 Q HA -0.052 4.287 4.340 -0.002 0.000 0.199 498 Q C 2.184 178.246 176.000 0.104 0.000 0.966 498 Q CA 0.802 56.680 55.803 0.126 0.000 0.845 498 Q CB -0.023 28.810 28.738 0.158 0.000 0.907 498 Q HN 0.327 nan 8.270 nan 0.000 0.439 499 L N -0.342 120.921 121.223 0.066 0.000 2.093 499 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 499 L C 2.408 179.289 176.870 0.019 0.000 1.085 499 L CA 0.609 55.467 54.840 0.030 0.000 0.755 499 L CB -0.251 41.822 42.059 0.022 0.000 0.904 499 L HN 0.296 nan 8.230 nan 0.000 0.435 500 M N -0.422 119.200 119.600 0.038 0.000 2.175 500 M HA -0.202 4.277 4.480 -0.002 0.000 0.264 500 M C 2.014 178.322 176.300 0.012 0.000 1.063 500 M CA 1.664 56.975 55.300 0.017 0.000 1.119 500 M CB -0.505 32.112 32.600 0.028 0.000 1.377 500 M HN 0.150 nan 8.290 nan 0.000 0.415 501 F N -0.133 119.765 119.950 -0.087 0.000 2.134 501 F HA -0.172 4.354 4.527 -0.002 0.000 0.299 501 F C 1.615 177.304 175.800 -0.186 0.000 1.097 501 F CA 1.703 59.630 58.000 -0.122 0.000 1.264 501 F CB -0.252 38.679 39.000 -0.115 0.000 1.001 501 F HN 0.110 nan 8.300 nan 0.000 0.479 502 L N -0.956 120.213 121.223 -0.089 0.000 2.093 502 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 502 L C 2.557 179.308 176.870 -0.199 0.000 1.085 502 L CA 1.178 55.892 54.840 -0.211 0.000 0.755 502 L CB -0.864 41.096 42.059 -0.165 0.000 0.904 502 L HN 0.060 nan 8.230 nan 0.000 0.435 503 S N -0.290 115.327 115.700 -0.138 0.000 2.382 503 S HA -0.177 4.292 4.470 -0.002 0.000 0.228 503 S C 1.821 176.330 174.600 -0.151 0.000 1.027 503 S CA 1.283 59.415 58.200 -0.114 0.000 0.991 503 S CB -0.344 62.812 63.200 -0.073 0.000 0.823 503 S HN 0.471 nan 8.310 nan 0.000 0.469 504 N N 0.975 119.549 118.700 -0.209 0.000 2.216 504 N HA -0.080 4.658 4.740 -0.002 0.000 0.183 504 N C 1.881 177.214 175.510 -0.295 0.000 1.017 504 N CA 0.773 53.682 53.050 -0.236 0.000 0.861 504 N CB -0.183 38.146 38.487 -0.263 0.000 0.986 504 N HN 0.266 nan 8.380 nan 0.000 0.428 505 L N 2.349 123.322 121.223 -0.415 0.000 2.083 505 L HA -0.068 4.271 4.340 -0.002 0.000 0.209 505 L C 2.051 178.791 176.870 -0.216 0.000 1.083 505 L CA 1.630 56.236 54.840 -0.389 0.000 0.752 505 L CB -0.663 41.116 42.059 -0.467 0.000 0.899 505 L HN 0.086 nan 8.230 nan 0.000 0.433 506 E N 0.068 120.166 120.200 -0.171 0.000 2.209 506 E HA -0.226 4.123 4.350 -0.002 0.000 0.196 506 E C 1.821 178.369 176.600 -0.086 0.000 0.993 506 E CA 1.096 57.433 56.400 -0.105 0.000 0.819 506 E CB -0.087 29.561 29.700 -0.085 0.000 0.745 506 E HN 0.615 nan 8.360 nan 0.000 0.477 507 K N 0.448 120.787 120.400 -0.103 0.000 2.393 507 K HA 0.050 4.369 4.320 -0.002 0.000 0.193 507 K C 0.678 177.232 176.600 -0.076 0.000 1.026 507 K CA -0.025 56.215 56.287 -0.079 0.000 1.064 507 K CB 0.369 32.820 32.500 -0.082 0.000 0.833 507 K HN 0.003 nan 8.250 nan 0.000 0.521 508 Q N 1.418 121.161 119.800 -0.095 0.000 2.417 508 Q HA 0.037 4.376 4.340 -0.002 0.000 0.241 508 Q C 0.472 176.446 176.000 -0.044 0.000 1.008 508 Q CA 0.244 55.995 55.803 -0.085 0.000 0.901 508 Q CB 0.578 29.245 28.738 -0.118 0.000 1.259 508 Q HN 0.222 nan 8.270 nan 0.000 0.489 509 T N -1.473 113.062 114.554 -0.032 0.000 2.802 509 T HA 0.107 4.456 4.350 -0.002 0.000 0.305 509 T C -1.720 173.004 174.700 0.041 0.000 1.053 509 T CA -1.358 60.748 62.100 0.009 0.000 1.058 509 T CB 0.090 68.958 68.868 0.000 0.000 0.988 509 T HN 0.239 nan 8.240 nan 0.000 0.539 510 P HA -0.186 nan 4.420 nan 0.000 0.216 510 P C 1.259 178.661 177.300 0.171 0.000 1.167 510 P CA 1.123 64.329 63.100 0.176 0.000 0.933 510 P CB -0.170 31.704 31.700 0.290 0.000 0.793 511 F N 0.099 120.009 119.950 -0.066 0.000 2.102 511 F HA -0.157 4.369 4.527 -0.002 0.000 0.298 511 F C 2.183 177.956 175.800 -0.044 0.000 1.105 511 F CA 1.701 59.583 58.000 -0.196 0.000 1.239 511 F CB -1.038 37.689 39.000 -0.455 0.000 0.991 511 F HN -0.144 nan 8.300 nan 0.000 0.474 512 A N 0.321 123.082 122.820 -0.099 0.000 1.902 512 A HA -0.249 4.070 4.320 -0.002 0.000 0.217 512 A C 2.336 179.816 177.584 -0.173 0.000 1.181 512 A CA 1.943 53.866 52.037 -0.189 0.000 0.623 512 A CB -0.926 18.017 19.000 -0.095 0.000 0.818 512 A HN 0.499 nan 8.150 nan 0.000 0.443 513 K N -0.363 119.980 120.400 -0.095 0.000 2.057 513 K HA -0.085 4.234 4.320 -0.002 0.000 0.207 513 K C 2.118 178.691 176.600 -0.045 0.000 1.049 513 K CA 1.237 57.481 56.287 -0.071 0.000 0.931 513 K CB -0.321 32.163 32.500 -0.027 0.000 0.714 513 K HN 0.367 nan 8.250 nan 0.000 0.440 514 A N 0.550 123.353 122.820 -0.028 0.000 1.930 514 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 514 A C 2.202 179.771 177.584 -0.024 0.000 1.175 514 A CA 1.404 53.449 52.037 0.014 0.000 0.627 514 A CB -0.488 18.581 19.000 0.114 0.000 0.815 514 A HN 0.172 nan 8.150 nan 0.000 0.443 515 V N -0.083 119.738 119.914 -0.154 0.000 2.307 515 V HA -0.168 3.951 4.120 -0.002 0.000 0.245 515 V C 2.838 178.937 176.094 0.009 0.000 1.045 515 V CA 1.948 64.210 62.300 -0.064 0.000 1.024 515 V CB -1.436 30.219 31.823 -0.280 0.000 0.651 515 V HN 0.598 nan 8.190 nan 0.000 0.449 516 G N -1.058 107.720 108.800 -0.036 0.000 2.446 516 G HA2 -0.328 3.630 3.960 -0.002 0.000 0.217 516 G HA3 -0.328 3.630 3.960 -0.002 0.000 0.217 516 G C 1.951 176.944 174.900 0.156 0.000 1.168 516 G CA 1.360 46.490 45.100 0.050 0.000 0.771 516 G HN 0.493 nan 8.290 nan 0.000 0.551 517 S N 0.883 116.643 115.700 0.101 0.000 2.368 517 S HA -0.162 4.307 4.470 -0.002 0.000 0.225 517 S C 2.750 177.452 174.600 0.171 0.000 1.030 517 S CA 2.057 60.346 58.200 0.148 0.000 0.999 517 S CB -0.477 62.777 63.200 0.090 0.000 0.844 517 S HN 0.576 nan 8.310 nan 0.000 0.459 518 S N 1.433 117.223 115.700 0.151 0.000 2.383 518 S HA 0.025 4.494 4.470 -0.002 0.000 0.227 518 S C 1.818 176.508 174.600 0.151 0.000 1.026 518 S CA 0.878 59.193 58.200 0.192 0.000 0.981 518 S CB -0.568 62.815 63.200 0.305 0.000 0.818 518 S HN 0.486 nan 8.310 nan 0.000 0.472 519 I N 0.524 121.121 120.570 0.046 0.000 2.439 519 I HA -0.026 4.143 4.170 -0.002 0.000 0.251 519 I C 2.302 178.352 176.117 -0.111 0.000 1.139 519 I CA 1.018 62.214 61.300 -0.174 0.000 1.438 519 I CB -1.321 36.485 38.000 -0.324 0.000 1.085 519 I HN 0.296 nan 8.210 nan 0.000 0.427 520 Y N 2.549 122.797 120.300 -0.087 0.000 2.333 520 Y HA -0.187 4.362 4.550 -0.002 0.000 0.290 520 Y C 2.346 178.189 175.900 -0.095 0.000 1.144 520 Y CA 1.359 59.389 58.100 -0.115 0.000 1.228 520 Y CB -0.048 38.438 38.460 0.042 0.000 0.985 520 Y HN 0.006 nan 8.280 nan 0.000 0.542 521 K N 0.152 120.507 120.400 -0.074 0.000 2.147 521 K HA -0.112 4.207 4.320 -0.002 0.000 0.205 521 K C 2.026 178.516 176.600 -0.184 0.000 1.049 521 K CA 1.244 57.465 56.287 -0.110 0.000 0.936 521 K CB -0.597 31.901 32.500 -0.003 0.000 0.722 521 K HN 0.420 nan 8.250 nan 0.000 0.446 522 L N 0.347 121.445 121.223 -0.208 0.000 2.240 522 L HA -0.081 4.258 4.340 -0.002 0.000 0.211 522 L C 2.337 179.020 176.870 -0.312 0.000 1.106 522 L CA 0.316 55.002 54.840 -0.257 0.000 0.793 522 L CB -0.395 41.433 42.059 -0.384 0.000 0.927 522 L HN -0.145 nan 8.230 nan 0.000 0.446 523 V N 0.233 119.905 119.914 -0.403 0.000 2.261 523 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 523 V C 2.777 178.635 176.094 -0.393 0.000 1.047 523 V CA 2.551 64.598 62.300 -0.423 0.000 1.015 523 V CB -0.882 30.598 31.823 -0.573 0.000 0.642 523 V HN 0.645 nan 8.190 nan 0.000 0.446 524 T N -1.714 112.519 114.554 -0.535 0.000 2.857 524 T HA -0.021 4.328 4.350 -0.002 0.000 0.266 524 T C 1.823 176.405 174.700 -0.196 0.000 1.048 524 T CA 1.417 63.298 62.100 -0.366 0.000 1.139 524 T CB -0.493 68.132 68.868 -0.407 0.000 0.874 524 T HN 0.479 nan 8.240 nan 0.000 0.455 525 G N 0.813 109.512 108.800 -0.169 0.000 2.662 525 G HA2 0.183 4.142 3.960 -0.002 0.000 0.212 525 G HA3 0.183 4.142 3.960 -0.002 0.000 0.212 525 G C 1.288 176.164 174.900 -0.040 0.000 1.141 525 G CA -0.219 44.830 45.100 -0.084 0.000 0.797 525 G HN 0.533 nan 8.290 nan 0.000 0.531 526 K N -0.298 120.078 120.400 -0.040 0.000 2.501 526 K HA 0.200 4.519 4.320 -0.002 0.000 0.204 526 K C 0.201 176.851 176.600 0.083 0.000 1.067 526 K CA -0.239 56.082 56.287 0.057 0.000 1.060 526 K CB 0.439 33.033 32.500 0.157 0.000 0.873 526 K HN 0.207 nan 8.250 nan 0.000 0.540 527 N N 1.531 120.223 118.700 -0.014 0.000 2.741 527 N HA -0.193 4.545 4.740 -0.002 0.000 0.250 527 N C -0.507 175.017 175.510 0.023 0.000 1.115 527 N CA 0.115 53.157 53.050 -0.013 0.000 0.724 527 N CB -1.125 37.369 38.487 0.011 0.000 1.090 527 N HN 0.265 nan 8.380 nan 0.000 0.558 528 L N 0.841 122.042 121.223 -0.038 0.000 2.499 528 L HA 0.130 4.468 4.340 -0.002 0.000 0.273 528 L C 0.707 177.529 176.870 -0.082 0.000 1.195 528 L CA 0.063 54.857 54.840 -0.076 0.000 0.882 528 L CB 0.669 42.428 42.059 -0.501 0.000 1.133 528 L HN 0.166 nan 8.230 nan 0.000 0.483 529 S N 3.830 119.525 115.700 -0.008 0.000 2.544 529 S HA -0.045 4.424 4.470 -0.002 0.000 0.290 529 S C 1.047 175.627 174.600 -0.034 0.000 1.276 529 S CA -0.442 57.751 58.200 -0.011 0.000 1.075 529 S CB 0.499 63.711 63.200 0.020 0.000 0.849 529 S HN 0.688 nan 8.310 nan 0.000 0.494 530 L N 5.136 126.309 121.223 -0.084 0.000 2.079 530 L HA -0.068 4.271 4.340 -0.002 0.000 0.210 530 L C 1.932 178.764 176.870 -0.065 0.000 1.081 530 L CA 2.030 56.777 54.840 -0.155 0.000 0.752 530 L CB -0.629 41.348 42.059 -0.136 0.000 0.896 530 L HN 0.728 nan 8.230 nan 0.000 0.433 531 D N -1.146 119.260 120.400 0.011 0.000 2.144 531 D HA -0.251 4.388 4.640 -0.002 0.000 0.199 531 D C 2.022 178.366 176.300 0.074 0.000 0.984 531 D CA 1.424 55.454 54.000 0.050 0.000 0.834 531 D CB -0.228 40.608 40.800 0.060 0.000 0.955 531 D HN 0.389 nan 8.370 nan 0.000 0.465 532 F N 1.787 121.687 119.950 -0.083 0.000 2.146 532 F HA -0.062 4.464 4.527 -0.002 0.000 0.298 532 F C 2.285 177.983 175.800 -0.169 0.000 1.096 532 F CA 1.175 59.109 58.000 -0.109 0.000 1.275 532 F CB -0.277 38.652 39.000 -0.119 0.000 1.008 532 F HN -0.089 nan 8.300 nan 0.000 0.480 533 A N -0.695 122.043 122.820 -0.136 0.000 1.908 533 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 533 A C 2.381 179.927 177.584 -0.063 0.000 1.181 533 A CA 2.076 53.971 52.037 -0.238 0.000 0.627 533 A CB -1.253 17.559 19.000 -0.314 0.000 0.818 533 A HN 0.406 nan 8.150 nan 0.000 0.445 534 S N -0.417 115.317 115.700 0.058 0.000 2.382 534 S HA -0.194 4.275 4.470 -0.002 0.000 0.228 534 S C 2.093 176.672 174.600 -0.035 0.000 1.027 534 S CA 1.527 59.807 58.200 0.133 0.000 0.991 534 S CB -0.296 62.989 63.200 0.141 0.000 0.823 534 S HN 0.716 nan 8.310 nan 0.000 0.469 535 Q N 0.477 120.200 119.800 -0.128 0.000 2.079 535 Q HA -0.015 4.324 4.340 -0.002 0.000 0.200 535 Q C 2.136 177.998 176.000 -0.229 0.000 0.974 535 Q CA 1.221 56.920 55.803 -0.173 0.000 0.840 535 Q CB -0.346 28.263 28.738 -0.215 0.000 0.898 535 Q HN 0.522 nan 8.270 nan 0.000 0.430 536 I N 0.456 120.802 120.570 -0.374 0.000 2.226 536 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 536 I C 2.311 178.325 176.117 -0.173 0.000 1.100 536 I CA 0.703 61.805 61.300 -0.330 0.000 1.374 536 I CB -0.263 37.424 38.000 -0.523 0.000 1.057 536 I HN 0.222 nan 8.210 nan 0.000 0.413 537 L N 1.306 122.447 121.223 -0.137 0.000 2.046 537 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 537 L C 2.395 179.206 176.870 -0.099 0.000 1.077 537 L CA 1.938 56.717 54.840 -0.103 0.000 0.747 537 L CB -0.617 41.393 42.059 -0.082 0.000 0.896 537 L HN 0.024 nan 8.230 nan 0.000 0.432 538 K N 0.044 120.390 120.400 -0.091 0.000 2.097 538 K HA -0.217 4.102 4.320 -0.002 0.000 0.206 538 K C 2.143 178.700 176.600 -0.071 0.000 1.049 538 K CA 1.848 58.087 56.287 -0.079 0.000 0.933 538 K CB -0.264 32.196 32.500 -0.066 0.000 0.717 538 K HN 0.545 nan 8.250 nan 0.000 0.442 539 E N -0.833 119.328 120.200 -0.065 0.000 2.072 539 E HA -0.135 4.214 4.350 -0.002 0.000 0.191 539 E C 1.748 178.334 176.600 -0.024 0.000 0.985 539 E CA 0.956 57.333 56.400 -0.039 0.000 0.801 539 E CB -0.152 29.536 29.700 -0.019 0.000 0.750 539 E HN 0.406 nan 8.360 nan 0.000 0.452 540 A N 0.360 123.180 122.820 0.000 0.000 1.902 540 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 540 A C 2.278 179.855 177.584 -0.011 0.000 1.181 540 A CA 1.816 53.907 52.037 0.090 0.000 0.623 540 A CB -0.740 18.253 19.000 -0.012 0.000 0.818 540 A HN 0.304 nan 8.150 nan 0.000 0.443 541 S N -0.525 115.130 115.700 -0.075 0.000 2.382 541 S HA -0.101 4.367 4.470 -0.002 0.000 0.228 541 S C 1.886 176.389 174.600 -0.161 0.000 1.027 541 S CA 1.370 59.502 58.200 -0.113 0.000 0.991 541 S CB -0.504 62.635 63.200 -0.101 0.000 0.823 541 S HN 0.493 nan 8.310 nan 0.000 0.469 542 I N 1.115 121.601 120.570 -0.139 0.000 2.252 542 I HA -0.158 4.010 4.170 -0.002 0.000 0.245 542 I C 2.146 178.123 176.117 -0.234 0.000 1.102 542 I CA 0.995 62.208 61.300 -0.145 0.000 1.385 542 I CB -0.320 37.623 38.000 -0.094 0.000 1.064 542 I HN 0.302 nan 8.210 nan 0.000 0.414 543 L N 0.311 121.349 121.223 -0.310 0.000 2.083 543 L HA -0.166 4.172 4.340 -0.002 0.000 0.209 543 L C 1.640 177.877 176.870 -1.054 0.000 1.083 543 L CA 0.851 55.360 54.840 -0.552 0.000 0.752 543 L CB -0.463 41.262 42.059 -0.557 0.000 0.899 543 L HN 0.324 nan 8.230 nan 0.000 0.433 544 E N 0.000 119.552 120.200 -1.079 0.000 2.725 544 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 544 E CA 0.000 55.643 56.400 -1.262 0.000 0.976 544 E CB 0.000 29.252 29.700 -0.747 0.000 0.812 544 E HN 0.000 nan 8.360 nan 0.000 0.440