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_B DATA FIRST_RESID 437 DATA SEQUENCE DLYINWLKSL SFFQTNSSCA EALVKVIPHY HNKLIDFSQV LQLVFSASEK DATA SEQUENCE FPIQENQPLP EQLMFLSNLE KQTPFAKAVG SSIYKLVTGK NLSLDFASQI DATA SEQUENCE LKEASILE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 437 D C 0.000 176.168 176.300 -0.220 0.000 2.045 437 D CA 0.000 53.956 54.000 -0.073 0.000 0.868 437 D CB 0.000 40.839 40.800 0.065 0.000 0.688 438 L N 0.207 121.196 121.223 -0.389 0.000 1.963 438 L HA -0.260 4.080 4.340 -0.000 0.000 0.220 438 L C 1.739 178.073 176.870 -0.892 0.000 1.076 438 L CA 1.545 55.946 54.840 -0.732 0.000 0.772 438 L CB -0.303 41.255 42.059 -0.834 0.000 0.892 438 L HN 0.324 nan 8.230 nan 0.000 0.435 439 Y N -0.469 119.283 120.300 -0.914 0.000 2.207 439 Y HA -0.259 4.291 4.550 -0.000 0.000 0.287 439 Y C 2.535 178.203 175.900 -0.386 0.000 1.156 439 Y CA 0.626 58.232 58.100 -0.824 0.000 1.182 439 Y CB -0.585 37.179 38.460 -1.161 0.000 0.979 439 Y HN 0.171 nan 8.280 nan 0.000 0.521 440 I N -0.002 120.518 120.570 -0.083 0.000 2.315 440 I HA -0.287 3.882 4.170 -0.000 0.000 0.248 440 I C 1.767 177.854 176.117 -0.050 0.000 1.117 440 I CA 1.224 62.551 61.300 0.046 0.000 1.404 440 I CB -1.225 36.814 38.000 0.065 0.000 1.071 440 I HN 0.336 nan 8.210 nan 0.000 0.419 441 N N -0.320 118.295 118.700 -0.142 0.000 2.120 441 N HA -0.215 4.525 4.740 -0.000 0.000 0.188 441 N C 1.746 177.258 175.510 0.003 0.000 1.024 441 N CA 0.996 53.983 53.050 -0.105 0.000 0.852 441 N CB -0.102 38.286 38.487 -0.165 0.000 1.003 441 N HN 0.304 nan 8.380 nan 0.000 0.424 442 W N 1.424 122.583 121.300 -0.236 0.000 2.388 442 W HA 0.003 4.663 4.660 -0.000 0.000 0.294 442 W C 2.092 178.578 176.519 -0.056 0.000 1.212 442 W CA 0.040 57.189 57.345 -0.326 0.000 1.271 442 W CB -1.208 27.649 29.460 -1.004 0.000 1.126 442 W HN 0.138 nan 8.180 nan 0.000 0.535 443 L N 1.660 123.055 121.223 0.287 0.000 2.012 443 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 443 L C 2.013 178.744 176.870 -0.230 0.000 1.073 443 L CA 2.077 57.068 54.840 0.252 0.000 0.748 443 L CB -0.936 41.227 42.059 0.173 0.000 0.891 443 L HN -0.144 nan 8.230 nan 0.000 0.431 444 K N -0.957 119.191 120.400 -0.420 0.000 2.442 444 K HA -0.001 4.318 4.320 -0.000 0.000 0.198 444 K C 1.780 178.369 176.600 -0.019 0.000 1.042 444 K CA 1.024 56.957 56.287 -0.590 0.000 0.958 444 K CB -0.087 32.248 32.500 -0.274 0.000 0.766 444 K HN 0.309 nan 8.250 nan 0.000 0.474 445 S N 0.746 116.490 115.700 0.073 0.000 2.528 445 S HA 0.117 4.587 4.470 -0.000 0.000 0.219 445 S C 0.532 175.248 174.600 0.193 0.000 0.985 445 S CA -0.019 58.270 58.200 0.148 0.000 0.914 445 S CB 0.067 63.351 63.200 0.140 0.000 0.776 445 S HN 0.170 nan 8.310 nan 0.000 0.526 446 L N 2.576 123.952 121.223 0.255 0.000 2.410 446 L HA 0.097 4.437 4.340 -0.000 0.000 0.273 446 L C 1.697 178.760 176.870 0.322 0.000 1.152 446 L CA -0.432 54.589 54.840 0.301 0.000 0.855 446 L CB 0.766 43.071 42.059 0.410 0.000 1.129 446 L HN 0.263 nan 8.230 nan 0.000 0.463 447 S N 3.035 118.878 115.700 0.239 0.000 2.399 447 S HA -0.241 4.229 4.470 -0.000 0.000 0.231 447 S C 1.722 176.494 174.600 0.287 0.000 1.022 447 S CA 0.737 59.070 58.200 0.221 0.000 0.983 447 S CB -0.426 62.868 63.200 0.156 0.000 0.803 447 S HN 0.675 nan 8.310 nan 0.000 0.480 448 F N 1.982 122.027 119.950 0.159 0.000 2.134 448 F HA 0.037 4.564 4.527 -0.000 0.000 0.299 448 F C 1.831 177.795 175.800 0.273 0.000 1.097 448 F CA 0.848 58.962 58.000 0.189 0.000 1.264 448 F CB -0.783 38.264 39.000 0.078 0.000 1.001 448 F HN 0.283 nan 8.300 nan 0.000 0.479 449 F N 1.244 121.276 119.950 0.136 0.000 2.146 449 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 449 F C 2.359 178.171 175.800 0.020 0.000 1.096 449 F CA 1.850 59.885 58.000 0.058 0.000 1.275 449 F CB -0.659 38.456 39.000 0.192 0.000 1.008 449 F HN 0.031 nan 8.300 nan 0.000 0.480 450 Q N -0.690 119.243 119.800 0.222 0.000 2.291 450 Q HA -0.125 4.215 4.340 -0.000 0.000 0.205 450 Q C 1.734 177.730 176.000 -0.006 0.000 0.970 450 Q CA 1.725 57.593 55.803 0.108 0.000 0.876 450 Q CB -0.413 28.442 28.738 0.195 0.000 0.935 450 Q HN 0.534 nan 8.270 nan 0.000 0.455 451 T N -3.172 111.381 114.554 -0.001 0.000 3.107 451 T HA 0.129 4.479 4.350 -0.000 0.000 0.249 451 T C 0.148 174.796 174.700 -0.087 0.000 1.096 451 T CA -0.201 61.899 62.100 -0.001 0.000 1.012 451 T CB 0.034 68.963 68.868 0.103 0.000 0.977 451 T HN -0.013 nan 8.240 nan 0.000 0.527 452 N N 1.628 120.198 118.700 -0.216 0.000 2.696 452 N HA 0.322 5.062 4.740 -0.000 0.000 0.246 452 N C 1.003 176.335 175.510 -0.297 0.000 1.057 452 N CA -0.232 52.665 53.050 -0.256 0.000 0.867 452 N CB 1.666 39.928 38.487 -0.374 0.000 1.141 452 N HN 0.223 nan 8.380 nan 0.000 0.517 453 S N -0.035 115.548 115.700 -0.196 0.000 2.419 453 S HA -0.227 4.243 4.470 -0.000 0.000 0.235 453 S C 1.895 176.391 174.600 -0.174 0.000 1.019 453 S CA 1.389 59.481 58.200 -0.180 0.000 0.982 453 S CB -0.333 62.805 63.200 -0.103 0.000 0.789 453 S HN 0.508 nan 8.310 nan 0.000 0.490 454 S N 0.693 116.307 115.700 -0.144 0.000 2.423 454 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 454 S C 1.952 176.482 174.600 -0.116 0.000 1.014 454 S CA 0.865 59.006 58.200 -0.097 0.000 0.965 454 S CB -1.263 61.904 63.200 -0.056 0.000 0.785 454 S HN 0.671 nan 8.310 nan 0.000 0.495 455 C N 1.831 121.002 119.300 -0.215 0.000 2.486 455 C HA 0.379 4.839 4.460 -0.000 0.000 0.279 455 C C 3.318 178.140 174.990 -0.280 0.000 1.302 455 C CA 0.287 59.176 59.018 -0.215 0.000 1.720 455 C CB -1.528 26.040 27.740 -0.287 0.000 2.030 455 C HN 0.749 nan 8.230 nan 0.000 0.490 456 A N 0.772 123.252 122.820 -0.567 0.000 1.933 456 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 456 A C 1.977 179.542 177.584 -0.032 0.000 1.175 456 A CA 1.702 53.542 52.037 -0.329 0.000 0.628 456 A CB -0.532 18.268 19.000 -0.334 0.000 0.814 456 A HN 0.706 nan 8.150 nan 0.000 0.444 457 E N -0.291 119.867 120.200 -0.069 0.000 2.051 457 E HA -0.096 4.253 4.350 -0.000 0.000 0.192 457 E C 2.349 178.956 176.600 0.011 0.000 0.991 457 E CA 0.949 57.339 56.400 -0.017 0.000 0.799 457 E CB -0.291 29.391 29.700 -0.029 0.000 0.748 457 E HN 0.615 nan 8.360 nan 0.000 0.449 458 A N 1.202 124.026 122.820 0.007 0.000 1.902 458 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 458 A C 2.170 179.779 177.584 0.043 0.000 1.181 458 A CA 1.096 53.148 52.037 0.025 0.000 0.623 458 A CB -0.546 18.465 19.000 0.019 0.000 0.818 458 A HN 0.231 nan 8.150 nan 0.000 0.443 459 L N -0.117 121.159 121.223 0.089 0.000 2.083 459 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 459 L C 2.348 179.256 176.870 0.064 0.000 1.083 459 L CA 1.728 56.629 54.840 0.101 0.000 0.752 459 L CB -0.499 41.713 42.059 0.255 0.000 0.899 459 L HN 0.142 nan 8.230 nan 0.000 0.433 460 V N -0.184 119.775 119.914 0.074 0.000 2.392 460 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 460 V C 2.531 178.630 176.094 0.009 0.000 1.059 460 V CA 2.110 64.438 62.300 0.047 0.000 1.051 460 V CB -0.647 31.204 31.823 0.046 0.000 0.658 460 V HN 0.500 nan 8.190 nan 0.000 0.455 461 K N -0.029 120.379 120.400 0.012 0.000 2.167 461 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 461 K C 1.975 178.560 176.600 -0.025 0.000 1.052 461 K CA 1.480 57.768 56.287 0.001 0.000 0.956 461 K CB -0.173 32.351 32.500 0.040 0.000 0.735 461 K HN 0.558 nan 8.250 nan 0.000 0.451 462 V N -1.472 118.450 119.914 0.013 0.000 3.174 462 V HA 0.025 4.145 4.120 -0.000 0.000 0.254 462 V C 1.823 177.897 176.094 -0.033 0.000 1.120 462 V CA 0.581 62.918 62.300 0.061 0.000 1.114 462 V CB -0.456 31.409 31.823 0.069 0.000 0.756 462 V HN 0.143 nan 8.190 nan 0.000 0.467 463 I N 0.925 121.450 120.570 -0.076 0.000 2.194 463 I HA -0.135 4.035 4.170 -0.000 0.000 0.246 463 I C 0.030 176.030 176.117 -0.196 0.000 1.093 463 I CA 2.067 63.290 61.300 -0.129 0.000 1.355 463 I CB -1.171 36.772 38.000 -0.095 0.000 1.046 463 I HN 0.371 nan 8.210 nan 0.000 0.413 464 P HA -0.174 nan 4.420 nan 0.000 0.216 464 P C 1.352 178.597 177.300 -0.091 0.000 1.150 464 P CA 1.494 64.515 63.100 -0.132 0.000 0.837 464 P CB -0.201 31.347 31.700 -0.254 0.000 0.786 465 H N -2.696 116.404 119.070 0.049 0.000 2.457 465 H HA -0.115 4.441 4.556 -0.000 0.000 0.294 465 H C 1.932 177.310 175.328 0.084 0.000 1.064 465 H CA 1.029 57.112 56.048 0.057 0.000 1.330 465 H CB -1.038 28.753 29.762 0.048 0.000 1.395 465 H HN 0.253 nan 8.280 nan 0.000 0.541 466 Y N 1.370 121.676 120.300 0.010 0.000 2.184 466 Y HA -0.147 4.403 4.550 -0.000 0.000 0.290 466 Y C 2.343 178.241 175.900 -0.003 0.000 1.129 466 Y CA 1.434 59.517 58.100 -0.028 0.000 1.144 466 Y CB -0.554 37.837 38.460 -0.115 0.000 0.995 466 Y HN 0.217 nan 8.280 nan 0.000 0.513 467 H N -0.609 118.431 119.070 -0.049 0.000 2.387 467 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 467 H C 1.200 176.456 175.328 -0.120 0.000 1.090 467 H CA 1.044 56.992 56.048 -0.167 0.000 1.332 467 H CB 0.043 29.768 29.762 -0.061 0.000 1.386 467 H HN 0.297 nan 8.280 nan 0.000 0.516 468 N N 0.835 119.583 118.700 0.082 0.000 2.461 468 N HA -0.042 4.698 4.740 -0.000 0.000 0.188 468 N C -0.037 175.490 175.510 0.029 0.000 1.134 468 N CA 0.456 53.540 53.050 0.056 0.000 0.878 468 N CB 0.335 38.875 38.487 0.089 0.000 0.972 468 N HN 0.350 nan 8.380 nan 0.000 0.456 469 K N -0.498 119.901 120.400 -0.003 0.000 3.209 469 K HA -0.174 4.146 4.320 -0.000 0.000 0.289 469 K C 0.734 177.358 176.600 0.039 0.000 1.191 469 K CA 0.299 56.582 56.287 -0.008 0.000 0.851 469 K CB -1.756 30.729 32.500 -0.026 0.000 1.242 469 K HN 0.226 nan 8.250 nan 0.000 0.480 470 L N 0.320 121.585 121.223 0.071 0.000 2.179 470 L HA 0.110 4.449 4.340 -0.000 0.000 0.208 470 L C 1.405 178.316 176.870 0.069 0.000 1.096 470 L CA 0.870 55.747 54.840 0.061 0.000 0.779 470 L CB -0.157 41.938 42.059 0.060 0.000 0.922 470 L HN 0.326 nan 8.230 nan 0.000 0.443 471 I N -3.441 117.201 120.570 0.119 0.000 2.934 471 I HA 0.487 4.657 4.170 -0.000 0.000 0.306 471 I C -1.361 174.894 176.117 0.230 0.000 1.110 471 I CA -1.149 60.233 61.300 0.137 0.000 1.019 471 I CB 2.060 40.135 38.000 0.125 0.000 1.227 471 I HN -0.131 nan 8.210 nan 0.000 0.434 472 D N 1.911 122.439 120.400 0.215 0.000 2.494 472 D HA 0.274 4.913 4.640 -0.000 0.000 0.259 472 D C 0.478 176.960 176.300 0.304 0.000 1.109 472 D CA -0.669 53.521 54.000 0.317 0.000 1.040 472 D CB 0.890 41.818 40.800 0.212 0.000 1.175 472 D HN 0.558 nan 8.370 nan 0.000 0.584 473 F N 0.368 120.444 119.950 0.209 0.000 2.216 473 F HA -0.130 4.397 4.527 -0.000 0.000 0.300 473 F C 2.105 177.900 175.800 -0.008 0.000 1.085 473 F CA 1.317 59.301 58.000 -0.026 0.000 1.326 473 F CB -0.251 38.817 39.000 0.112 0.000 1.027 473 F HN 0.274 nan 8.300 nan 0.000 0.497 474 S N -0.118 115.602 115.700 0.034 0.000 2.368 474 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 474 S C 1.858 176.379 174.600 -0.131 0.000 1.030 474 S CA 1.448 59.617 58.200 -0.053 0.000 0.999 474 S CB -0.376 62.859 63.200 0.058 0.000 0.844 474 S HN 0.530 nan 8.310 nan 0.000 0.459 475 Q N 0.374 120.130 119.800 -0.073 0.000 2.119 475 Q HA -0.037 4.303 4.340 -0.000 0.000 0.201 475 Q C 2.282 178.189 176.000 -0.154 0.000 0.972 475 Q CA 1.109 56.870 55.803 -0.069 0.000 0.847 475 Q CB -0.340 28.396 28.738 -0.004 0.000 0.903 475 Q HN 0.338 nan 8.270 nan 0.000 0.433 476 V N 1.311 121.068 119.914 -0.261 0.000 2.287 476 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 476 V C 2.200 178.021 176.094 -0.455 0.000 1.053 476 V CA 1.686 63.768 62.300 -0.364 0.000 1.027 476 V CB -0.544 30.937 31.823 -0.571 0.000 0.646 476 V HN 0.360 nan 8.190 nan 0.000 0.447 477 L N -0.481 120.366 121.223 -0.628 0.000 2.046 477 L HA -0.270 4.070 4.340 -0.000 0.000 0.208 477 L C 2.655 179.331 176.870 -0.323 0.000 1.077 477 L CA 2.142 56.604 54.840 -0.630 0.000 0.747 477 L CB -0.666 41.077 42.059 -0.525 0.000 0.896 477 L HN 0.424 nan 8.230 nan 0.000 0.432 478 Q N 0.444 120.148 119.800 -0.159 0.000 2.050 478 Q HA -0.217 4.122 4.340 -0.000 0.000 0.202 478 Q C 2.350 178.340 176.000 -0.018 0.000 0.980 478 Q CA 1.625 57.412 55.803 -0.027 0.000 0.840 478 Q CB -0.054 28.674 28.738 -0.018 0.000 0.898 478 Q HN 0.496 nan 8.270 nan 0.000 0.424 479 L N -0.369 120.815 121.223 -0.065 0.000 2.027 479 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 479 L C 2.452 179.307 176.870 -0.027 0.000 1.074 479 L CA 0.801 55.622 54.840 -0.032 0.000 0.745 479 L CB -0.464 41.574 42.059 -0.035 0.000 0.898 479 L HN 0.133 nan 8.230 nan 0.000 0.433 480 V N -0.560 119.288 119.914 -0.109 0.000 2.295 480 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 480 V C 2.253 178.375 176.094 0.047 0.000 1.049 480 V CA 1.788 64.034 62.300 -0.089 0.000 1.024 480 V CB -0.604 31.087 31.823 -0.221 0.000 0.648 480 V HN 0.230 nan 8.190 nan 0.000 0.447 481 F N 1.202 121.195 119.950 0.072 0.000 2.502 481 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 481 F C 2.629 178.482 175.800 0.089 0.000 1.111 481 F CA 0.976 59.047 58.000 0.119 0.000 1.445 481 F CB -1.182 37.899 39.000 0.135 0.000 1.081 481 F HN 0.316 nan 8.300 nan 0.000 0.558 482 S N -0.462 115.367 115.700 0.215 0.000 2.515 482 S HA 0.079 4.549 4.470 -0.000 0.000 0.231 482 S C 1.872 176.550 174.600 0.129 0.000 0.987 482 S CA 0.595 58.880 58.200 0.141 0.000 0.936 482 S CB -0.413 62.838 63.200 0.085 0.000 0.766 482 S HN 0.176 nan 8.310 nan 0.000 0.528 483 A N 1.581 124.479 122.820 0.129 0.000 2.308 483 A HA 0.445 4.765 4.320 -0.000 0.000 0.217 483 A C 1.189 178.835 177.584 0.104 0.000 1.216 483 A CA 0.201 52.292 52.037 0.090 0.000 0.864 483 A CB -0.465 18.564 19.000 0.048 0.000 0.902 483 A HN 0.664 nan 8.150 nan 0.000 0.499 484 S N -0.238 115.569 115.700 0.177 0.000 2.568 484 S HA 0.284 4.753 4.470 -0.000 0.000 0.282 484 S C 0.242 175.028 174.600 0.310 0.000 1.338 484 S CA 0.372 58.687 58.200 0.191 0.000 1.045 484 S CB 1.027 64.410 63.200 0.306 0.000 0.873 484 S HN 0.461 nan 8.310 nan 0.000 0.516 485 E N -0.317 120.017 120.200 0.224 0.000 2.617 485 E HA 0.108 4.458 4.350 -0.000 0.000 0.208 485 E C -0.639 175.845 176.600 -0.193 0.000 0.888 485 E CA -0.296 56.141 56.400 0.062 0.000 1.485 485 E CB 0.377 30.065 29.700 -0.020 0.000 1.482 485 E HN 0.424 nan 8.360 nan 0.000 0.813 486 K N 1.704 122.101 120.400 -0.004 0.000 2.299 486 K HA 0.381 4.701 4.320 -0.000 0.000 0.268 486 K C -0.752 175.949 176.600 0.167 0.000 1.075 486 K CA -0.191 56.060 56.287 -0.060 0.000 0.936 486 K CB 0.195 32.695 32.500 -0.000 0.000 1.228 486 K HN 0.054 nan 8.250 nan 0.000 0.454 487 F N -0.034 119.870 119.950 -0.076 0.000 2.725 487 F HA 0.380 4.907 4.527 -0.000 0.000 0.311 487 F C -2.989 172.540 175.800 -0.451 0.000 1.121 487 F CA -2.230 55.536 58.000 -0.391 0.000 0.978 487 F CB 0.476 39.385 39.000 -0.152 0.000 1.274 487 F HN 0.134 nan 8.300 nan 0.000 0.440 488 P HA 0.399 nan 4.420 nan 0.000 0.271 488 P C -0.771 176.496 177.300 -0.055 0.000 1.216 488 P CA 0.158 63.096 63.100 -0.270 0.000 0.776 488 P CB 1.569 33.092 31.700 -0.294 0.000 0.881 489 I N 1.878 122.416 120.570 -0.054 0.000 2.441 489 I HA 0.394 4.564 4.170 -0.000 0.000 0.295 489 I C 0.386 176.493 176.117 -0.017 0.000 0.994 489 I CA -0.387 60.920 61.300 0.011 0.000 1.144 489 I CB 1.788 39.775 38.000 -0.022 0.000 1.314 489 I HN 0.353 nan 8.210 nan 0.000 0.445 490 Q N 3.745 123.539 119.800 -0.009 0.000 2.345 490 Q HA 0.278 4.618 4.340 -0.000 0.000 0.275 490 Q C -0.286 175.700 176.000 -0.024 0.000 1.063 490 Q CA -0.452 55.339 55.803 -0.021 0.000 0.819 490 Q CB 2.384 31.109 28.738 -0.022 0.000 1.356 490 Q HN 0.630 nan 8.270 nan 0.000 0.418 491 E N 2.100 122.286 120.200 -0.023 0.000 2.127 491 E HA 0.036 4.386 4.350 -0.000 0.000 0.191 491 E C -0.133 176.453 176.600 -0.022 0.000 0.964 491 E CA 0.514 56.901 56.400 -0.023 0.000 0.832 491 E CB 0.312 30.001 29.700 -0.019 0.000 0.790 491 E HN 0.511 nan 8.360 nan 0.000 0.465 492 N N 1.396 120.086 118.700 -0.018 0.000 2.405 492 N HA -0.001 4.738 4.740 -0.000 0.000 0.260 492 N C -1.297 174.204 175.510 -0.015 0.000 1.152 492 N CA 0.304 53.346 53.050 -0.013 0.000 0.948 492 N CB 0.465 38.947 38.487 -0.009 0.000 1.111 492 N HN 0.073 nan 8.380 nan 0.000 0.485 493 Q N 3.660 123.451 119.800 -0.014 0.000 2.965 493 Q HA 0.338 4.678 4.340 -0.000 0.000 0.288 493 Q C -2.324 173.679 176.000 0.004 0.000 0.974 493 Q CA -1.603 54.193 55.803 -0.012 0.000 0.849 493 Q CB 1.004 29.724 28.738 -0.030 0.000 1.280 493 Q HN 0.504 nan 8.270 nan 0.000 0.441 494 P HA -0.101 nan 4.420 nan 0.000 0.264 494 P C 0.489 177.805 177.300 0.027 0.000 1.193 494 P CA -0.164 62.945 63.100 0.015 0.000 0.763 494 P CB 0.709 32.417 31.700 0.013 0.000 0.810 495 L N 7.641 128.880 121.223 0.027 0.000 2.043 495 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 495 L C -0.885 176.008 176.870 0.038 0.000 1.075 495 L CA 2.466 57.328 54.840 0.037 0.000 0.752 495 L CB -1.966 40.111 42.059 0.029 0.000 0.891 495 L HN 0.409 nan 8.230 nan 0.000 0.432 496 P HA -0.164 nan 4.420 nan 0.000 0.215 496 P C 1.295 178.616 177.300 0.035 0.000 1.153 496 P CA 1.447 64.563 63.100 0.026 0.000 0.853 496 P CB 0.081 31.792 31.700 0.019 0.000 0.788 497 E N -1.003 119.221 120.200 0.040 0.000 2.106 497 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 497 E C 2.202 178.853 176.600 0.086 0.000 0.984 497 E CA 0.945 57.378 56.400 0.054 0.000 0.806 497 E CB -0.547 29.178 29.700 0.043 0.000 0.750 497 E HN 0.242 nan 8.360 nan 0.000 0.458 498 Q N 0.095 119.948 119.800 0.088 0.000 2.084 498 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 498 Q C 2.371 178.428 176.000 0.095 0.000 0.978 498 Q CA 1.014 56.895 55.803 0.130 0.000 0.844 498 Q CB -0.321 28.512 28.738 0.157 0.000 0.898 498 Q HN 0.366 nan 8.270 nan 0.000 0.426 499 L N -0.126 121.132 121.223 0.058 0.000 2.083 499 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 499 L C 2.523 179.398 176.870 0.009 0.000 1.083 499 L CA 0.875 55.728 54.840 0.022 0.000 0.752 499 L CB -0.400 41.669 42.059 0.016 0.000 0.899 499 L HN 0.236 nan 8.230 nan 0.000 0.433 500 M N -1.355 118.264 119.600 0.032 0.000 2.132 500 M HA -0.218 4.262 4.480 -0.000 0.000 0.263 500 M C 2.351 178.655 176.300 0.006 0.000 1.065 500 M CA 1.818 57.127 55.300 0.016 0.000 1.122 500 M CB -0.476 32.144 32.600 0.033 0.000 1.365 500 M HN 0.168 nan 8.290 nan 0.000 0.411 501 F N 1.639 121.534 119.950 -0.091 0.000 2.102 501 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 501 F C 1.933 177.614 175.800 -0.198 0.000 1.105 501 F CA 1.646 59.566 58.000 -0.133 0.000 1.239 501 F CB -0.272 38.647 39.000 -0.135 0.000 0.991 501 F HN -0.049 nan 8.300 nan 0.000 0.474 502 L N 0.003 121.135 121.223 -0.152 0.000 2.046 502 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 502 L C 2.741 179.470 176.870 -0.235 0.000 1.077 502 L CA 1.489 56.170 54.840 -0.264 0.000 0.747 502 L CB -1.082 40.871 42.059 -0.177 0.000 0.896 502 L HN 0.328 nan 8.230 nan 0.000 0.432 503 S N -0.602 115.003 115.700 -0.158 0.000 2.399 503 S HA -0.218 4.252 4.470 -0.000 0.000 0.231 503 S C 1.808 176.310 174.600 -0.164 0.000 1.022 503 S CA 1.394 59.517 58.200 -0.128 0.000 0.983 503 S CB -0.611 62.541 63.200 -0.080 0.000 0.803 503 S HN 0.512 nan 8.310 nan 0.000 0.480 504 N N 1.233 119.798 118.700 -0.224 0.000 2.171 504 N HA -0.071 4.669 4.740 -0.000 0.000 0.184 504 N C 1.880 177.207 175.510 -0.305 0.000 1.021 504 N CA 1.285 54.189 53.050 -0.243 0.000 0.854 504 N CB -0.364 37.965 38.487 -0.263 0.000 0.994 504 N HN 0.409 nan 8.380 nan 0.000 0.426 505 L N 2.342 123.288 121.223 -0.462 0.000 2.079 505 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 505 L C 2.256 178.983 176.870 -0.239 0.000 1.081 505 L CA 1.819 56.399 54.840 -0.433 0.000 0.752 505 L CB -0.962 40.755 42.059 -0.571 0.000 0.896 505 L HN 0.147 nan 8.230 nan 0.000 0.433 506 E N 0.114 120.196 120.200 -0.195 0.000 2.209 506 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 506 E C 1.840 178.384 176.600 -0.093 0.000 0.993 506 E CA 1.496 57.825 56.400 -0.119 0.000 0.819 506 E CB -0.127 29.514 29.700 -0.098 0.000 0.745 506 E HN 0.560 nan 8.360 nan 0.000 0.477 507 K N -0.057 120.278 120.400 -0.108 0.000 2.404 507 K HA 0.072 4.392 4.320 -0.000 0.000 0.194 507 K C 0.308 176.863 176.600 -0.075 0.000 1.023 507 K CA -0.157 56.081 56.287 -0.080 0.000 1.094 507 K CB 0.322 32.774 32.500 -0.080 0.000 0.841 507 K HN 0.088 nan 8.250 nan 0.000 0.523 508 Q N 1.513 121.256 119.800 -0.095 0.000 2.454 508 Q HA 0.020 4.360 4.340 -0.000 0.000 0.247 508 Q C 0.448 176.425 176.000 -0.038 0.000 1.028 508 Q CA 0.394 56.149 55.803 -0.081 0.000 0.910 508 Q CB 0.660 29.330 28.738 -0.113 0.000 1.276 508 Q HN 0.249 nan 8.270 nan 0.000 0.489 509 T N -1.203 113.338 114.554 -0.021 0.000 2.813 509 T HA 0.125 4.475 4.350 -0.000 0.000 0.297 509 T C -1.721 173.008 174.700 0.049 0.000 1.036 509 T CA -1.424 60.689 62.100 0.022 0.000 1.044 509 T CB 0.115 68.998 68.868 0.024 0.000 0.993 509 T HN 0.252 nan 8.240 nan 0.000 0.535 510 P HA -0.184 nan 4.420 nan 0.000 0.216 510 P C 1.260 178.633 177.300 0.123 0.000 1.167 510 P CA 1.112 64.308 63.100 0.160 0.000 0.933 510 P CB -0.167 31.700 31.700 0.278 0.000 0.793 511 F N 0.102 119.967 119.950 -0.141 0.000 2.102 511 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 511 F C 2.188 177.949 175.800 -0.064 0.000 1.105 511 F CA 1.718 59.537 58.000 -0.301 0.000 1.239 511 F CB -1.062 37.648 39.000 -0.485 0.000 0.991 511 F HN -0.144 nan 8.300 nan 0.000 0.474 512 A N 0.315 123.086 122.820 -0.082 0.000 1.908 512 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 512 A C 2.340 179.823 177.584 -0.168 0.000 1.181 512 A CA 2.015 53.950 52.037 -0.171 0.000 0.627 512 A CB -0.940 18.018 19.000 -0.071 0.000 0.818 512 A HN 0.509 nan 8.150 nan 0.000 0.445 513 K N -0.418 119.925 120.400 -0.095 0.000 2.057 513 K HA -0.057 4.262 4.320 -0.000 0.000 0.206 513 K C 2.144 178.715 176.600 -0.048 0.000 1.050 513 K CA 1.171 57.414 56.287 -0.073 0.000 0.935 513 K CB -0.322 32.158 32.500 -0.032 0.000 0.715 513 K HN 0.363 nan 8.250 nan 0.000 0.439 514 A N 0.633 123.435 122.820 -0.030 0.000 1.902 514 A HA -0.097 4.222 4.320 -0.000 0.000 0.217 514 A C 2.221 179.791 177.584 -0.023 0.000 1.181 514 A CA 1.547 53.597 52.037 0.021 0.000 0.623 514 A CB -0.591 18.494 19.000 0.143 0.000 0.818 514 A HN 0.172 nan 8.150 nan 0.000 0.443 515 V N -0.107 119.714 119.914 -0.155 0.000 2.307 515 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 515 V C 2.833 178.922 176.094 -0.008 0.000 1.045 515 V CA 1.946 64.202 62.300 -0.073 0.000 1.024 515 V CB -1.428 30.215 31.823 -0.299 0.000 0.651 515 V HN 0.609 nan 8.190 nan 0.000 0.449 516 G N -1.096 107.674 108.800 -0.050 0.000 2.440 516 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 516 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 516 G C 1.945 176.919 174.900 0.123 0.000 1.154 516 G CA 1.330 46.447 45.100 0.028 0.000 0.767 516 G HN 0.494 nan 8.290 nan 0.000 0.552 517 S N -0.073 115.673 115.700 0.076 0.000 2.382 517 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 517 S C 2.572 177.260 174.600 0.146 0.000 1.027 517 S CA 1.874 60.147 58.200 0.122 0.000 0.991 517 S CB -0.461 62.783 63.200 0.073 0.000 0.823 517 S HN 0.343 nan 8.310 nan 0.000 0.469 518 S N 0.476 116.251 115.700 0.125 0.000 2.368 518 S HA 0.017 4.487 4.470 -0.000 0.000 0.224 518 S C 1.794 176.448 174.600 0.091 0.000 1.029 518 S CA 1.051 59.349 58.200 0.162 0.000 0.988 518 S CB -0.386 62.993 63.200 0.298 0.000 0.838 518 S HN 0.519 nan 8.310 nan 0.000 0.462 519 I N 0.684 121.238 120.570 -0.027 0.000 2.439 519 I HA -0.060 4.110 4.170 -0.000 0.000 0.251 519 I C 2.052 178.084 176.117 -0.142 0.000 1.139 519 I CA 1.050 62.203 61.300 -0.244 0.000 1.438 519 I CB -1.409 36.365 38.000 -0.376 0.000 1.085 519 I HN 0.416 nan 8.210 nan 0.000 0.427 520 Y N 2.416 122.654 120.300 -0.103 0.000 2.403 520 Y HA -0.177 4.373 4.550 -0.000 0.000 0.291 520 Y C 2.330 178.163 175.900 -0.112 0.000 1.143 520 Y CA 1.456 59.484 58.100 -0.121 0.000 1.257 520 Y CB -0.180 38.319 38.460 0.065 0.000 0.984 520 Y HN 0.110 nan 8.280 nan 0.000 0.550 521 K N -0.329 120.015 120.400 -0.094 0.000 2.283 521 K HA -0.087 4.232 4.320 -0.000 0.000 0.202 521 K C 1.807 178.284 176.600 -0.205 0.000 1.048 521 K CA 1.108 57.313 56.287 -0.137 0.000 0.948 521 K CB -0.105 32.382 32.500 -0.022 0.000 0.742 521 K HN 0.379 nan 8.250 nan 0.000 0.458 522 L N 0.271 121.347 121.223 -0.246 0.000 2.270 522 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 522 L C 2.212 178.869 176.870 -0.355 0.000 1.104 522 L CA 0.344 55.005 54.840 -0.299 0.000 0.804 522 L CB -0.246 41.561 42.059 -0.421 0.000 0.937 522 L HN -0.072 nan 8.230 nan 0.000 0.450 523 V N 0.201 119.856 119.914 -0.432 0.000 2.261 523 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 523 V C 2.766 178.617 176.094 -0.404 0.000 1.047 523 V CA 2.556 64.588 62.300 -0.446 0.000 1.015 523 V CB -0.882 30.578 31.823 -0.605 0.000 0.642 523 V HN 0.644 nan 8.190 nan 0.000 0.446 524 T N -1.790 112.452 114.554 -0.519 0.000 2.857 524 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 524 T C 1.862 176.442 174.700 -0.199 0.000 1.048 524 T CA 1.376 63.265 62.100 -0.352 0.000 1.139 524 T CB -0.478 68.167 68.868 -0.372 0.000 0.874 524 T HN 0.471 nan 8.240 nan 0.000 0.455 525 G N 1.152 109.843 108.800 -0.182 0.000 2.492 525 G HA2 0.119 4.079 3.960 -0.000 0.000 0.214 525 G HA3 0.119 4.079 3.960 -0.000 0.000 0.214 525 G C 1.336 176.200 174.900 -0.059 0.000 1.147 525 G CA -0.099 44.941 45.100 -0.100 0.000 0.809 525 G HN 0.539 nan 8.290 nan 0.000 0.533 526 K N 0.179 120.538 120.400 -0.068 0.000 2.536 526 K HA 0.158 4.478 4.320 -0.000 0.000 0.203 526 K C 0.121 176.756 176.600 0.058 0.000 1.063 526 K CA -0.423 55.882 56.287 0.030 0.000 1.063 526 K CB 0.676 33.248 32.500 0.120 0.000 0.843 526 K HN -0.013 nan 8.250 nan 0.000 0.521 527 N N 1.627 120.303 118.700 -0.039 0.000 2.725 527 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 527 N C -0.325 175.181 175.510 -0.007 0.000 1.103 527 N CA 0.552 53.580 53.050 -0.037 0.000 0.707 527 N CB -1.320 37.164 38.487 -0.005 0.000 1.043 527 N HN 0.376 nan 8.380 nan 0.000 0.553 528 L N 1.193 122.359 121.223 -0.096 0.000 2.499 528 L HA 0.066 4.405 4.340 -0.000 0.000 0.273 528 L C 0.978 177.786 176.870 -0.103 0.000 1.195 528 L CA -0.094 54.667 54.840 -0.132 0.000 0.882 528 L CB 0.534 42.265 42.059 -0.546 0.000 1.133 528 L HN 0.330 nan 8.230 nan 0.000 0.483 529 S N 4.514 120.197 115.700 -0.028 0.000 2.537 529 S HA -0.036 4.434 4.470 -0.000 0.000 0.286 529 S C 0.998 175.573 174.600 -0.041 0.000 1.299 529 S CA -0.536 57.651 58.200 -0.023 0.000 1.067 529 S CB 1.014 64.221 63.200 0.011 0.000 0.864 529 S HN 0.750 nan 8.310 nan 0.000 0.494 530 L N 2.549 123.719 121.223 -0.089 0.000 2.042 530 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 530 L C 1.947 178.769 176.870 -0.081 0.000 1.076 530 L CA 1.978 56.721 54.840 -0.161 0.000 0.749 530 L CB -0.979 41.001 42.059 -0.132 0.000 0.893 530 L HN 0.801 nan 8.230 nan 0.000 0.432 531 D N -1.278 119.125 120.400 0.005 0.000 2.144 531 D HA -0.237 4.402 4.640 -0.000 0.000 0.199 531 D C 2.032 178.374 176.300 0.069 0.000 0.984 531 D CA 1.278 55.305 54.000 0.045 0.000 0.834 531 D CB -0.176 40.660 40.800 0.059 0.000 0.955 531 D HN 0.374 nan 8.370 nan 0.000 0.465 532 F N 1.777 121.679 119.950 -0.080 0.000 2.113 532 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 532 F C 2.291 177.992 175.800 -0.164 0.000 1.103 532 F CA 1.317 59.258 58.000 -0.098 0.000 1.248 532 F CB -0.332 38.611 39.000 -0.095 0.000 0.999 532 F HN -0.083 nan 8.300 nan 0.000 0.475 533 A N -0.714 122.038 122.820 -0.114 0.000 1.940 533 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 533 A C 2.365 179.897 177.584 -0.087 0.000 1.176 533 A CA 2.122 54.015 52.037 -0.240 0.000 0.631 533 A CB -1.261 17.544 19.000 -0.326 0.000 0.814 533 A HN 0.417 nan 8.150 nan 0.000 0.446 534 S N -0.461 115.253 115.700 0.024 0.000 2.399 534 S HA -0.186 4.284 4.470 -0.000 0.000 0.231 534 S C 2.067 176.656 174.600 -0.020 0.000 1.022 534 S CA 1.495 59.776 58.200 0.135 0.000 0.983 534 S CB -0.278 63.010 63.200 0.146 0.000 0.803 534 S HN 0.725 nan 8.310 nan 0.000 0.480 535 Q N 0.478 120.206 119.800 -0.120 0.000 2.079 535 Q HA 0.004 4.343 4.340 -0.000 0.000 0.200 535 Q C 2.098 177.972 176.000 -0.210 0.000 0.974 535 Q CA 1.178 56.880 55.803 -0.167 0.000 0.840 535 Q CB -0.319 28.275 28.738 -0.239 0.000 0.898 535 Q HN 0.524 nan 8.270 nan 0.000 0.430 536 I N 0.374 120.745 120.570 -0.330 0.000 2.179 536 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 536 I C 2.259 178.293 176.117 -0.139 0.000 1.088 536 I CA 0.627 61.756 61.300 -0.284 0.000 1.357 536 I CB -0.258 37.462 38.000 -0.467 0.000 1.051 536 I HN 0.222 nan 8.210 nan 0.000 0.409 537 L N 1.256 122.414 121.223 -0.108 0.000 2.046 537 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 537 L C 2.427 179.253 176.870 -0.072 0.000 1.077 537 L CA 1.903 56.699 54.840 -0.073 0.000 0.747 537 L CB -0.779 41.258 42.059 -0.037 0.000 0.896 537 L HN 0.110 nan 8.230 nan 0.000 0.432 538 K N -0.575 119.785 120.400 -0.067 0.000 2.057 538 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 538 K C 2.004 178.572 176.600 -0.054 0.000 1.049 538 K CA 1.799 58.049 56.287 -0.060 0.000 0.931 538 K CB -0.111 32.358 32.500 -0.052 0.000 0.714 538 K HN 0.493 nan 8.250 nan 0.000 0.440 539 E N -0.120 120.052 120.200 -0.047 0.000 2.051 539 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 539 E C 1.983 178.582 176.600 -0.002 0.000 0.991 539 E CA 1.024 57.412 56.400 -0.021 0.000 0.799 539 E CB -0.129 29.575 29.700 0.005 0.000 0.748 539 E HN 0.418 nan 8.360 nan 0.000 0.449 540 A N 0.900 123.739 122.820 0.032 0.000 1.892 540 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 540 A C 2.282 179.887 177.584 0.034 0.000 1.188 540 A CA 2.019 54.133 52.037 0.129 0.000 0.631 540 A CB -0.730 18.262 19.000 -0.013 0.000 0.822 540 A HN 0.234 nan 8.150 nan 0.000 0.447 541 S N -0.803 114.870 115.700 -0.045 0.000 2.402 541 S HA -0.074 4.396 4.470 -0.000 0.000 0.229 541 S C 1.857 176.373 174.600 -0.139 0.000 1.021 541 S CA 1.235 59.383 58.200 -0.087 0.000 0.974 541 S CB -0.530 62.622 63.200 -0.081 0.000 0.800 541 S HN 0.489 nan 8.310 nan 0.000 0.484 542 I N 0.947 121.441 120.570 -0.126 0.000 2.252 542 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 542 I C 2.116 178.087 176.117 -0.243 0.000 1.102 542 I CA 1.023 62.238 61.300 -0.142 0.000 1.385 542 I CB -0.298 37.646 38.000 -0.093 0.000 1.064 542 I HN 0.293 nan 8.210 nan 0.000 0.414 543 L N 0.306 121.333 121.223 -0.327 0.000 2.083 543 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 543 L C 1.621 177.776 176.870 -1.192 0.000 1.083 543 L CA 0.823 55.286 54.840 -0.628 0.000 0.752 543 L CB -0.416 41.276 42.059 -0.611 0.000 0.899 543 L HN 0.309 nan 8.230 nan 0.000 0.433 544 E N 0.000 119.556 120.200 -1.073 0.000 2.725 544 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 544 E CA 0.000 55.666 56.400 -1.223 0.000 0.976 544 E CB 0.000 29.358 29.700 -0.570 0.000 0.812 544 E HN 0.000 nan 8.360 nan 0.000 0.440