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 3d1d_1_D DATA FIRST_RESID 436 DATA SEQUENCE NDLYINWLKS LSFFQTNSSC AEALVKVIPH YHNKLIDFSQ VLQLVFSASE DATA SEQUENCE KFPIQENQPL PEQLMFLSNL EKQTPFAKAV GSSIYKLVTG KNLSLDFASQ DATA SEQUENCE ILKEASILE 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 436 N HA 0.000 nan 4.740 nan 0.000 0.220 436 N C 0.000 175.527 175.510 0.029 0.000 1.280 436 N CA 0.000 53.078 53.050 0.047 0.000 0.885 436 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 437 D N 0.720 121.068 120.400 -0.086 0.000 2.149 437 D HA -0.004 4.638 4.640 0.003 0.000 0.206 437 D C 1.850 177.972 176.300 -0.298 0.000 0.967 437 D CA 0.351 54.282 54.000 -0.116 0.000 0.848 437 D CB 0.074 40.809 40.800 -0.108 0.000 0.998 437 D HN 0.222 nan 8.370 nan 0.000 0.474 438 L N 1.107 122.069 121.223 -0.435 0.000 1.997 438 L HA -0.278 4.064 4.340 0.003 0.000 0.227 438 L C 2.497 178.798 176.870 -0.948 0.000 1.087 438 L CA 1.929 56.314 54.840 -0.759 0.000 0.797 438 L CB -1.285 40.310 42.059 -0.775 0.000 0.902 438 L HN 0.158 nan 8.230 nan 0.000 0.441 439 Y N -0.547 119.203 120.300 -0.917 0.000 2.181 439 Y HA -0.204 4.348 4.550 0.003 0.000 0.288 439 Y C 2.674 178.236 175.900 -0.564 0.000 1.146 439 Y CA 0.397 57.965 58.100 -0.887 0.000 1.164 439 Y CB -0.730 37.067 38.460 -1.106 0.000 0.982 439 Y HN 0.155 nan 8.280 nan 0.000 0.515 440 I N 0.311 120.718 120.570 -0.272 0.000 2.208 440 I HA -0.315 3.857 4.170 0.003 0.000 0.245 440 I C 1.997 178.031 176.117 -0.138 0.000 1.097 440 I CA 1.283 62.505 61.300 -0.130 0.000 1.363 440 I CB -1.109 36.832 38.000 -0.099 0.000 1.051 440 I HN 0.293 nan 8.210 nan 0.000 0.413 441 N N -0.131 118.449 118.700 -0.201 0.000 2.166 441 N HA -0.206 4.536 4.740 0.003 0.000 0.186 441 N C 1.722 177.218 175.510 -0.023 0.000 1.019 441 N CA 1.149 54.118 53.050 -0.134 0.000 0.856 441 N CB -0.194 38.189 38.487 -0.174 0.000 0.993 441 N HN 0.381 nan 8.380 nan 0.000 0.426 442 W N 1.611 122.749 121.300 -0.270 0.000 2.388 442 W HA -0.008 4.654 4.660 0.003 0.000 0.294 442 W C 2.158 178.633 176.519 -0.074 0.000 1.212 442 W CA -0.032 57.116 57.345 -0.330 0.000 1.271 442 W CB -1.233 27.638 29.460 -0.983 0.000 1.126 442 W HN 0.085 nan 8.180 nan 0.000 0.535 443 L N 1.703 123.054 121.223 0.213 0.000 2.042 443 L HA -0.180 4.162 4.340 0.003 0.000 0.210 443 L C 1.939 178.631 176.870 -0.297 0.000 1.076 443 L CA 2.048 56.966 54.840 0.130 0.000 0.749 443 L CB -1.004 41.060 42.059 0.008 0.000 0.893 443 L HN -0.136 nan 8.230 nan 0.000 0.432 444 K N -0.776 119.402 120.400 -0.369 0.000 2.442 444 K HA 0.035 4.357 4.320 0.003 0.000 0.198 444 K C 1.414 178.052 176.600 0.064 0.000 1.042 444 K CA 0.940 57.022 56.287 -0.343 0.000 0.958 444 K CB -0.049 32.379 32.500 -0.119 0.000 0.766 444 K HN 0.359 nan 8.250 nan 0.000 0.474 445 S N 0.762 116.526 115.700 0.106 0.000 2.597 445 S HA 0.173 4.644 4.470 0.003 0.000 0.224 445 S C 0.295 175.008 174.600 0.188 0.000 0.955 445 S CA -0.116 58.177 58.200 0.155 0.000 0.933 445 S CB 0.091 63.374 63.200 0.138 0.000 0.788 445 S HN 0.142 nan 8.310 nan 0.000 0.488 446 L N 1.473 122.849 121.223 0.255 0.000 2.326 446 L HA 0.289 4.631 4.340 0.003 0.000 0.278 446 L C 1.261 178.323 176.870 0.320 0.000 1.092 446 L CA -0.464 54.553 54.840 0.296 0.000 0.810 446 L CB 1.205 43.502 42.059 0.397 0.000 1.153 446 L HN 0.130 nan 8.230 nan 0.000 0.439 447 S N 2.171 118.025 115.700 0.257 0.000 2.370 447 S HA -0.212 4.260 4.470 0.003 0.000 0.226 447 S C 1.528 176.345 174.600 0.362 0.000 1.033 447 S CA 1.127 59.483 58.200 0.261 0.000 1.011 447 S CB -0.299 63.035 63.200 0.224 0.000 0.852 447 S HN 0.673 nan 8.310 nan 0.000 0.457 448 F N 1.852 121.949 119.950 0.244 0.000 2.126 448 F HA -0.082 4.447 4.527 0.003 0.000 0.299 448 F C 1.866 177.866 175.800 0.333 0.000 1.096 448 F CA 0.716 58.906 58.000 0.317 0.000 1.255 448 F CB -0.744 38.371 39.000 0.191 0.000 0.997 448 F HN 0.195 nan 8.300 nan 0.000 0.479 449 F N 1.277 121.299 119.950 0.120 0.000 2.060 449 F HA -0.196 4.332 4.527 0.003 0.000 0.295 449 F C 2.532 178.343 175.800 0.018 0.000 1.120 449 F CA 2.114 60.135 58.000 0.035 0.000 1.205 449 F CB -0.876 38.226 39.000 0.170 0.000 0.986 449 F HN 0.010 nan 8.300 nan 0.000 0.470 450 Q N -0.878 119.064 119.800 0.236 0.000 2.297 450 Q HA -0.175 4.167 4.340 0.003 0.000 0.208 450 Q C 1.771 177.781 176.000 0.016 0.000 0.981 450 Q CA 1.859 57.732 55.803 0.117 0.000 0.876 450 Q CB -0.462 28.390 28.738 0.190 0.000 0.921 450 Q HN 0.562 nan 8.270 nan 0.000 0.446 451 T N -3.415 111.159 114.554 0.032 0.000 3.107 451 T HA 0.113 4.465 4.350 0.003 0.000 0.249 451 T C 0.179 174.840 174.700 -0.065 0.000 1.096 451 T CA -0.149 61.964 62.100 0.022 0.000 1.012 451 T CB 0.079 69.016 68.868 0.114 0.000 0.977 451 T HN -0.019 nan 8.240 nan 0.000 0.527 452 N N 1.747 120.334 118.700 -0.189 0.000 2.776 452 N HA 0.315 5.056 4.740 0.003 0.000 0.245 452 N C 1.116 176.447 175.510 -0.298 0.000 1.121 452 N CA -0.119 52.782 53.050 -0.248 0.000 0.852 452 N CB 1.543 39.801 38.487 -0.382 0.000 1.142 452 N HN 0.258 nan 8.380 nan 0.000 0.514 453 S N 0.075 115.657 115.700 -0.196 0.000 2.402 453 S HA -0.234 4.237 4.470 0.003 0.000 0.233 453 S C 1.827 176.321 174.600 -0.176 0.000 1.030 453 S CA 1.668 59.760 58.200 -0.180 0.000 1.003 453 S CB -0.348 62.791 63.200 -0.102 0.000 0.813 453 S HN 0.452 nan 8.310 nan 0.000 0.477 454 S N 0.758 116.373 115.700 -0.142 0.000 2.399 454 S HA -0.109 4.363 4.470 0.003 0.000 0.231 454 S C 2.014 176.541 174.600 -0.121 0.000 1.022 454 S CA 1.031 59.173 58.200 -0.097 0.000 0.983 454 S CB -1.378 61.788 63.200 -0.056 0.000 0.803 454 S HN 0.702 nan 8.310 nan 0.000 0.480 455 C N 1.872 121.036 119.300 -0.227 0.000 2.486 455 C HA 0.333 4.795 4.460 0.003 0.000 0.279 455 C C 3.311 178.090 174.990 -0.351 0.000 1.302 455 C CA 0.289 59.157 59.018 -0.249 0.000 1.720 455 C CB -1.549 25.983 27.740 -0.346 0.000 2.030 455 C HN 0.736 nan 8.230 nan 0.000 0.490 456 A N 0.752 123.184 122.820 -0.647 0.000 1.902 456 A HA -0.217 4.105 4.320 0.003 0.000 0.217 456 A C 1.952 179.500 177.584 -0.059 0.000 1.181 456 A CA 1.763 53.557 52.037 -0.405 0.000 0.623 456 A CB -0.578 18.210 19.000 -0.353 0.000 0.818 456 A HN 0.702 nan 8.150 nan 0.000 0.443 457 E N -0.412 119.737 120.200 -0.085 0.000 2.150 457 E HA -0.064 4.288 4.350 0.003 0.000 0.193 457 E C 2.187 178.793 176.600 0.011 0.000 0.985 457 E CA 0.887 57.274 56.400 -0.022 0.000 0.814 457 E CB -0.226 29.454 29.700 -0.033 0.000 0.752 457 E HN 0.637 nan 8.360 nan 0.000 0.466 458 A N 0.804 123.632 122.820 0.013 0.000 1.970 458 A HA -0.091 4.231 4.320 0.003 0.000 0.216 458 A C 2.060 179.682 177.584 0.064 0.000 1.170 458 A CA 0.538 52.599 52.037 0.040 0.000 0.645 458 A CB -0.327 18.698 19.000 0.040 0.000 0.816 458 A HN 0.202 nan 8.150 nan 0.000 0.447 459 L N 0.213 121.501 121.223 0.110 0.000 1.970 459 L HA -0.138 4.204 4.340 0.003 0.000 0.212 459 L C 2.389 179.302 176.870 0.073 0.000 1.071 459 L CA 2.142 57.058 54.840 0.127 0.000 0.751 459 L CB -0.859 41.375 42.059 0.291 0.000 0.889 459 L HN 0.160 nan 8.230 nan 0.000 0.432 460 V N 0.168 120.131 119.914 0.082 0.000 2.250 460 V HA -0.423 3.699 4.120 0.003 0.000 0.253 460 V C 2.642 178.745 176.094 0.016 0.000 1.065 460 V CA 2.558 64.889 62.300 0.052 0.000 1.039 460 V CB -0.809 31.043 31.823 0.049 0.000 0.647 460 V HN 0.516 nan 8.190 nan 0.000 0.446 461 K N -0.616 119.796 120.400 0.020 0.000 2.097 461 K HA -0.101 4.220 4.320 0.003 0.000 0.206 461 K C 1.969 178.558 176.600 -0.017 0.000 1.049 461 K CA 1.415 57.706 56.287 0.008 0.000 0.933 461 K CB -0.317 32.211 32.500 0.045 0.000 0.717 461 K HN 0.381 nan 8.250 nan 0.000 0.442 462 V N 1.497 121.430 119.914 0.032 0.000 2.649 462 V HA -0.131 3.991 4.120 0.003 0.000 0.248 462 V C 2.080 178.171 176.094 -0.005 0.000 1.054 462 V CA 0.861 63.212 62.300 0.085 0.000 1.073 462 V CB -0.236 31.636 31.823 0.082 0.000 0.699 462 V HN 0.276 nan 8.190 nan 0.000 0.463 463 I N 0.684 121.222 120.570 -0.053 0.000 2.315 463 I HA -0.196 3.976 4.170 0.003 0.000 0.251 463 I C -0.307 175.675 176.117 -0.226 0.000 1.125 463 I CA 1.745 62.971 61.300 -0.124 0.000 1.392 463 I CB -0.572 37.373 38.000 -0.092 0.000 1.065 463 I HN 0.339 nan 8.210 nan 0.000 0.424 464 P HA -0.158 nan 4.420 nan 0.000 0.216 464 P C 1.219 178.462 177.300 -0.094 0.000 1.153 464 P CA 1.434 64.464 63.100 -0.117 0.000 0.848 464 P CB -0.216 31.357 31.700 -0.211 0.000 0.787 465 H N -2.684 116.415 119.070 0.049 0.000 2.518 465 H HA -0.120 4.438 4.556 0.003 0.000 0.289 465 H C 1.780 177.150 175.328 0.071 0.000 1.051 465 H CA 0.961 57.042 56.048 0.054 0.000 1.280 465 H CB -0.823 28.970 29.762 0.051 0.000 1.380 465 H HN 0.278 nan 8.280 nan 0.000 0.566 466 Y N 1.289 121.582 120.300 -0.011 0.000 2.269 466 Y HA -0.108 4.444 4.550 0.003 0.000 0.294 466 Y C 2.384 178.273 175.900 -0.018 0.000 1.120 466 Y CA 1.056 59.129 58.100 -0.046 0.000 1.159 466 Y CB -0.124 38.252 38.460 -0.141 0.000 1.024 466 Y HN 0.109 nan 8.280 nan 0.000 0.532 467 H N 0.032 119.068 119.070 -0.057 0.000 2.326 467 H HA -0.067 4.491 4.556 0.003 0.000 0.301 467 H C 1.363 176.619 175.328 -0.120 0.000 1.081 467 H CA 1.551 57.511 56.048 -0.147 0.000 1.334 467 H CB -0.562 29.177 29.762 -0.039 0.000 1.385 467 H HN 0.380 nan 8.280 nan 0.000 0.504 468 N N 1.827 120.579 118.700 0.087 0.000 2.571 468 N HA -0.087 4.655 4.740 0.003 0.000 0.189 468 N C 0.107 175.629 175.510 0.019 0.000 1.154 468 N CA 0.253 53.333 53.050 0.051 0.000 0.907 468 N CB 0.139 38.675 38.487 0.082 0.000 0.977 468 N HN 0.093 nan 8.380 nan 0.000 0.449 469 K N 0.122 120.508 120.400 -0.023 0.000 3.150 469 K HA -0.156 4.166 4.320 0.003 0.000 0.267 469 K C 0.694 177.305 176.600 0.017 0.000 1.028 469 K CA 0.269 56.533 56.287 -0.037 0.000 0.753 469 K CB -1.923 30.544 32.500 -0.054 0.000 1.288 469 K HN 0.359 nan 8.250 nan 0.000 0.473 470 L N -0.691 120.566 121.223 0.056 0.000 2.408 470 L HA 0.235 4.576 4.340 0.003 0.000 0.215 470 L C 1.355 178.261 176.870 0.060 0.000 1.081 470 L CA 0.420 55.291 54.840 0.052 0.000 0.840 470 L CB 0.074 42.166 42.059 0.056 0.000 1.002 470 L HN 0.363 nan 8.230 nan 0.000 0.468 471 I N -2.957 117.676 120.570 0.106 0.000 2.934 471 I HA 0.509 4.681 4.170 0.003 0.000 0.306 471 I C -1.330 174.915 176.117 0.213 0.000 1.110 471 I CA -1.053 60.326 61.300 0.132 0.000 1.019 471 I CB 2.085 40.170 38.000 0.142 0.000 1.227 471 I HN -0.109 nan 8.210 nan 0.000 0.434 472 D N 2.446 122.971 120.400 0.209 0.000 2.440 472 D HA 0.250 4.892 4.640 0.003 0.000 0.258 472 D C 0.521 177.022 176.300 0.336 0.000 1.092 472 D CA -0.682 53.502 54.000 0.306 0.000 1.016 472 D CB 0.889 41.810 40.800 0.202 0.000 1.141 472 D HN 0.582 nan 8.370 nan 0.000 0.552 473 F N 0.631 120.740 119.950 0.265 0.000 2.202 473 F HA -0.152 4.377 4.527 0.003 0.000 0.301 473 F C 1.968 177.775 175.800 0.012 0.000 1.082 473 F CA 1.447 59.469 58.000 0.038 0.000 1.313 473 F CB -0.380 38.703 39.000 0.139 0.000 1.024 473 F HN 0.293 nan 8.300 nan 0.000 0.495 474 S N -0.070 115.568 115.700 -0.103 0.000 2.383 474 S HA -0.227 4.245 4.470 0.003 0.000 0.227 474 S C 1.839 176.313 174.600 -0.211 0.000 1.026 474 S CA 1.380 59.459 58.200 -0.202 0.000 0.981 474 S CB -0.420 62.767 63.200 -0.022 0.000 0.818 474 S HN 0.544 nan 8.310 nan 0.000 0.472 475 Q N 0.415 120.153 119.800 -0.103 0.000 2.167 475 Q HA -0.034 4.308 4.340 0.003 0.000 0.202 475 Q C 2.249 178.170 176.000 -0.131 0.000 0.970 475 Q CA 1.019 56.779 55.803 -0.071 0.000 0.855 475 Q CB -0.319 28.421 28.738 0.003 0.000 0.911 475 Q HN 0.347 nan 8.270 nan 0.000 0.438 476 V N 1.168 120.955 119.914 -0.213 0.000 2.237 476 V HA -0.286 3.836 4.120 0.003 0.000 0.245 476 V C 2.221 178.082 176.094 -0.389 0.000 1.046 476 V CA 1.629 63.766 62.300 -0.272 0.000 1.007 476 V CB -0.559 31.048 31.823 -0.360 0.000 0.638 476 V HN 0.383 nan 8.190 nan 0.000 0.445 477 L N -0.365 120.475 121.223 -0.638 0.000 2.043 477 L HA -0.321 4.021 4.340 0.003 0.000 0.212 477 L C 2.670 179.296 176.870 -0.406 0.000 1.075 477 L CA 2.305 56.722 54.840 -0.706 0.000 0.752 477 L CB -0.591 41.056 42.059 -0.687 0.000 0.891 477 L HN 0.483 nan 8.230 nan 0.000 0.432 478 Q N 0.204 119.884 119.800 -0.200 0.000 2.046 478 Q HA -0.203 4.139 4.340 0.003 0.000 0.200 478 Q C 2.402 178.400 176.000 -0.004 0.000 0.975 478 Q CA 1.429 57.211 55.803 -0.036 0.000 0.836 478 Q CB -0.026 28.696 28.738 -0.027 0.000 0.896 478 Q HN 0.494 nan 8.270 nan 0.000 0.428 479 L N -0.147 121.051 121.223 -0.041 0.000 2.017 479 L HA -0.187 4.155 4.340 0.003 0.000 0.208 479 L C 2.456 179.339 176.870 0.021 0.000 1.073 479 L CA 0.836 55.676 54.840 0.000 0.000 0.745 479 L CB -0.471 41.587 42.059 -0.000 0.000 0.894 479 L HN 0.141 nan 8.230 nan 0.000 0.432 480 V N -0.611 119.283 119.914 -0.035 0.000 2.261 480 V HA -0.277 3.845 4.120 0.003 0.000 0.246 480 V C 2.315 178.500 176.094 0.151 0.000 1.047 480 V CA 1.816 64.119 62.300 0.006 0.000 1.015 480 V CB -0.587 31.175 31.823 -0.101 0.000 0.642 480 V HN 0.212 nan 8.190 nan 0.000 0.446 481 F N 1.376 121.386 119.950 0.100 0.000 2.293 481 F HA -0.121 4.408 4.527 0.003 0.000 0.300 481 F C 2.796 178.674 175.800 0.130 0.000 1.086 481 F CA 1.177 59.270 58.000 0.154 0.000 1.375 481 F CB -1.370 37.733 39.000 0.172 0.000 1.045 481 F HN 0.329 nan 8.300 nan 0.000 0.516 482 S N 0.129 115.987 115.700 0.263 0.000 2.419 482 S HA -0.130 4.341 4.470 0.003 0.000 0.233 482 S C 2.175 176.870 174.600 0.158 0.000 1.016 482 S CA 0.856 59.160 58.200 0.172 0.000 0.974 482 S CB -0.757 62.508 63.200 0.108 0.000 0.786 482 S HN 0.218 nan 8.310 nan 0.000 0.492 483 A N 1.909 124.818 122.820 0.148 0.000 2.066 483 A HA 0.245 4.567 4.320 0.003 0.000 0.218 483 A C 1.494 179.144 177.584 0.110 0.000 1.157 483 A CA 0.645 52.743 52.037 0.102 0.000 0.670 483 A CB -1.012 18.025 19.000 0.062 0.000 0.804 483 A HN 0.822 nan 8.150 nan 0.000 0.453 484 S N -0.298 115.507 115.700 0.175 0.000 2.558 484 S HA 0.132 4.604 4.470 0.003 0.000 0.287 484 S C 0.295 175.053 174.600 0.263 0.000 1.321 484 S CA 0.576 58.888 58.200 0.187 0.000 1.048 484 S CB 0.867 64.273 63.200 0.344 0.000 0.844 484 S HN 0.521 nan 8.310 nan 0.000 0.512 485 E N 0.926 121.228 120.200 0.168 0.000 2.505 485 E HA 0.124 4.476 4.350 0.003 0.000 0.212 485 E C -0.431 176.068 176.600 -0.167 0.000 0.825 485 E CA -0.045 56.374 56.400 0.032 0.000 1.333 485 E CB 0.436 30.121 29.700 -0.025 0.000 1.319 485 E HN 0.612 nan 8.360 nan 0.000 0.658 486 K N 1.455 121.828 120.400 -0.045 0.000 2.293 486 K HA 0.454 4.775 4.320 0.003 0.000 0.267 486 K C -1.100 175.526 176.600 0.042 0.000 1.010 486 K CA -0.432 55.772 56.287 -0.138 0.000 0.875 486 K CB 0.934 33.401 32.500 -0.055 0.000 1.106 486 K HN -0.057 nan 8.250 nan 0.000 0.450 487 F N -0.492 119.395 119.950 -0.106 0.000 2.765 487 F HA 0.341 4.869 4.527 0.003 0.000 0.313 487 F C -3.161 172.383 175.800 -0.428 0.000 1.136 487 F CA -2.700 55.052 58.000 -0.413 0.000 0.952 487 F CB -0.143 38.648 39.000 -0.347 0.000 1.268 487 F HN 0.243 nan 8.300 nan 0.000 0.441 488 P HA 0.374 nan 4.420 nan 0.000 0.266 488 P C -0.718 176.577 177.300 -0.008 0.000 1.195 488 P CA 0.225 63.206 63.100 -0.197 0.000 0.768 488 P CB 0.556 32.130 31.700 -0.210 0.000 0.838 489 I N 2.559 123.104 120.570 -0.041 0.000 2.433 489 I HA 0.379 4.551 4.170 0.003 0.000 0.292 489 I C 0.083 176.190 176.117 -0.016 0.000 1.001 489 I CA -0.481 60.822 61.300 0.003 0.000 1.119 489 I CB 1.796 39.767 38.000 -0.047 0.000 1.289 489 I HN 0.280 nan 8.210 nan 0.000 0.438 490 Q N 5.849 125.643 119.800 -0.009 0.000 2.350 490 Q HA 0.234 4.576 4.340 0.003 0.000 0.255 490 Q C -1.034 174.949 176.000 -0.027 0.000 0.951 490 Q CA -0.536 55.255 55.803 -0.021 0.000 0.751 490 Q CB 1.854 30.579 28.738 -0.022 0.000 1.296 490 Q HN 0.653 nan 8.270 nan 0.000 0.453 491 E N 2.969 123.155 120.200 -0.025 0.000 2.360 491 E HA 0.067 4.419 4.350 0.003 0.000 0.269 491 E C -0.780 175.805 176.600 -0.026 0.000 1.022 491 E CA 0.007 56.392 56.400 -0.026 0.000 0.887 491 E CB 0.406 30.093 29.700 -0.022 0.000 0.990 491 E HN 0.720 nan 8.360 nan 0.000 0.426 492 N N 3.150 121.832 118.700 -0.029 0.000 2.608 492 N HA -0.202 4.540 4.740 0.003 0.000 0.273 492 N C -1.446 174.052 175.510 -0.021 0.000 1.133 492 N CA 0.715 53.750 53.050 -0.024 0.000 0.726 492 N CB -0.486 37.992 38.487 -0.016 0.000 0.890 492 N HN 0.470 nan 8.380 nan 0.000 0.548 493 Q N 0.868 120.651 119.800 -0.028 0.000 2.294 493 Q HA 0.347 4.689 4.340 0.003 0.000 0.257 493 Q C -2.158 173.840 176.000 -0.003 0.000 0.955 493 Q CA -1.754 54.038 55.803 -0.019 0.000 0.936 493 Q CB 0.693 29.410 28.738 -0.035 0.000 1.188 493 Q HN 0.240 nan 8.270 nan 0.000 0.420 494 P HA -0.185 nan 4.420 nan 0.000 0.261 494 P C 0.383 177.697 177.300 0.024 0.000 1.158 494 P CA 0.094 63.201 63.100 0.012 0.000 0.758 494 P CB 0.433 32.141 31.700 0.012 0.000 0.763 495 L N 7.542 128.780 121.223 0.025 0.000 2.079 495 L HA -0.090 4.251 4.340 0.003 0.000 0.210 495 L C -0.937 175.957 176.870 0.039 0.000 1.081 495 L CA 2.401 57.262 54.840 0.035 0.000 0.752 495 L CB -1.894 40.181 42.059 0.028 0.000 0.896 495 L HN 0.398 nan 8.230 nan 0.000 0.433 496 P HA -0.133 nan 4.420 nan 0.000 0.215 496 P C 1.330 178.654 177.300 0.041 0.000 1.157 496 P CA 1.267 64.384 63.100 0.029 0.000 0.863 496 P CB 0.061 31.774 31.700 0.021 0.000 0.787 497 E N -0.528 119.698 120.200 0.044 0.000 2.070 497 E HA -0.213 4.138 4.350 0.003 0.000 0.197 497 E C 2.191 178.849 176.600 0.097 0.000 1.004 497 E CA 1.245 57.680 56.400 0.059 0.000 0.805 497 E CB -0.919 28.808 29.700 0.044 0.000 0.744 497 E HN 0.274 nan 8.360 nan 0.000 0.451 498 Q N 0.078 119.937 119.800 0.098 0.000 2.030 498 Q HA -0.131 4.210 4.340 0.003 0.000 0.204 498 Q C 2.491 178.573 176.000 0.136 0.000 0.986 498 Q CA 1.181 57.077 55.803 0.154 0.000 0.843 498 Q CB -0.619 28.211 28.738 0.154 0.000 0.904 498 Q HN 0.368 nan 8.270 nan 0.000 0.420 499 L N -0.112 121.157 121.223 0.077 0.000 2.129 499 L HA -0.220 4.122 4.340 0.003 0.000 0.212 499 L C 2.496 179.380 176.870 0.024 0.000 1.087 499 L CA 0.933 55.795 54.840 0.036 0.000 0.757 499 L CB -0.464 41.609 42.059 0.023 0.000 0.896 499 L HN 0.233 nan 8.230 nan 0.000 0.434 500 M N -0.319 119.311 119.600 0.050 0.000 2.067 500 M HA -0.227 4.255 4.480 0.003 0.000 0.260 500 M C 2.098 178.413 176.300 0.024 0.000 1.069 500 M CA 1.836 57.156 55.300 0.033 0.000 1.117 500 M CB -0.580 32.052 32.600 0.053 0.000 1.334 500 M HN 0.133 nan 8.290 nan 0.000 0.407 501 F N 0.190 120.106 119.950 -0.058 0.000 2.046 501 F HA -0.225 4.303 4.527 0.003 0.000 0.297 501 F C 1.780 177.486 175.800 -0.156 0.000 1.123 501 F CA 1.948 59.895 58.000 -0.087 0.000 1.199 501 F CB -0.558 38.410 39.000 -0.054 0.000 0.972 501 F HN 0.125 nan 8.300 nan 0.000 0.474 502 L N -0.821 120.331 121.223 -0.118 0.000 2.131 502 L HA -0.232 4.110 4.340 0.003 0.000 0.210 502 L C 2.706 179.432 176.870 -0.239 0.000 1.092 502 L CA 1.406 56.088 54.840 -0.262 0.000 0.759 502 L CB -0.985 40.963 42.059 -0.185 0.000 0.903 502 L HN 0.209 nan 8.230 nan 0.000 0.435 503 S N -0.207 115.395 115.700 -0.163 0.000 2.368 503 S HA -0.146 4.326 4.470 0.003 0.000 0.225 503 S C 1.851 176.350 174.600 -0.168 0.000 1.030 503 S CA 1.263 59.384 58.200 -0.131 0.000 0.999 503 S CB -0.137 63.014 63.200 -0.082 0.000 0.844 503 S HN 0.445 nan 8.310 nan 0.000 0.459 504 N N 1.313 119.880 118.700 -0.223 0.000 2.062 504 N HA -0.068 4.673 4.740 0.003 0.000 0.191 504 N C 1.751 177.089 175.510 -0.288 0.000 1.042 504 N CA 1.210 54.120 53.050 -0.235 0.000 0.845 504 N CB -0.867 37.464 38.487 -0.259 0.000 1.024 504 N HN 0.317 nan 8.380 nan 0.000 0.424 505 L N 2.465 123.412 121.223 -0.460 0.000 2.089 505 L HA -0.180 4.162 4.340 0.003 0.000 0.213 505 L C 2.134 178.853 176.870 -0.250 0.000 1.079 505 L CA 1.794 56.376 54.840 -0.431 0.000 0.758 505 L CB -0.629 41.062 42.059 -0.614 0.000 0.891 505 L HN 0.104 nan 8.230 nan 0.000 0.433 506 E N 0.516 120.587 120.200 -0.215 0.000 2.130 506 E HA -0.233 4.118 4.350 0.003 0.000 0.196 506 E C 1.670 178.208 176.600 -0.104 0.000 0.998 506 E CA 1.467 57.786 56.400 -0.136 0.000 0.806 506 E CB -0.047 29.585 29.700 -0.113 0.000 0.738 506 E HN 0.597 nan 8.360 nan 0.000 0.459 507 K N 0.547 120.880 120.400 -0.112 0.000 2.500 507 K HA 0.098 4.420 4.320 0.003 0.000 0.206 507 K C 0.471 177.024 176.600 -0.079 0.000 1.034 507 K CA -0.213 56.025 56.287 -0.081 0.000 1.179 507 K CB 0.540 32.995 32.500 -0.074 0.000 0.884 507 K HN -0.028 nan 8.250 nan 0.000 0.493 508 Q N 1.266 121.008 119.800 -0.096 0.000 2.382 508 Q HA 0.079 4.421 4.340 0.003 0.000 0.229 508 Q C 0.441 176.419 176.000 -0.037 0.000 1.006 508 Q CA 0.140 55.893 55.803 -0.083 0.000 0.916 508 Q CB 1.026 29.693 28.738 -0.119 0.000 1.235 508 Q HN 0.294 nan 8.270 nan 0.000 0.512 509 T N -1.572 112.973 114.554 -0.016 0.000 2.860 509 T HA 0.148 4.500 4.350 0.003 0.000 0.299 509 T C -1.790 172.945 174.700 0.058 0.000 1.045 509 T CA -1.411 60.710 62.100 0.035 0.000 1.071 509 T CB 0.287 69.188 68.868 0.054 0.000 0.985 509 T HN 0.243 nan 8.240 nan 0.000 0.537 510 P HA -0.200 nan 4.420 nan 0.000 0.214 510 P C 1.271 178.625 177.300 0.089 0.000 1.164 510 P CA 1.070 64.263 63.100 0.155 0.000 0.942 510 P CB -0.198 31.673 31.700 0.284 0.000 0.791 511 F N 0.253 120.133 119.950 -0.116 0.000 2.065 511 F HA -0.264 4.265 4.527 0.003 0.000 0.298 511 F C 2.194 177.942 175.800 -0.087 0.000 1.112 511 F CA 2.040 59.833 58.000 -0.345 0.000 1.212 511 F CB -1.139 37.603 39.000 -0.429 0.000 0.975 511 F HN -0.123 nan 8.300 nan 0.000 0.476 512 A N -0.158 122.538 122.820 -0.207 0.000 1.933 512 A HA -0.222 4.099 4.320 0.003 0.000 0.218 512 A C 2.322 179.777 177.584 -0.216 0.000 1.175 512 A CA 1.815 53.697 52.037 -0.259 0.000 0.628 512 A CB -0.841 18.102 19.000 -0.095 0.000 0.814 512 A HN 0.511 nan 8.150 nan 0.000 0.444 513 K N -0.410 119.907 120.400 -0.137 0.000 2.097 513 K HA -0.014 4.308 4.320 0.003 0.000 0.205 513 K C 2.146 178.694 176.600 -0.088 0.000 1.050 513 K CA 1.012 57.236 56.287 -0.105 0.000 0.938 513 K CB -0.278 32.186 32.500 -0.060 0.000 0.718 513 K HN 0.371 nan 8.250 nan 0.000 0.442 514 A N 0.600 123.365 122.820 -0.091 0.000 1.902 514 A HA -0.100 4.222 4.320 0.003 0.000 0.217 514 A C 2.202 179.734 177.584 -0.086 0.000 1.181 514 A CA 1.465 53.469 52.037 -0.055 0.000 0.623 514 A CB -0.585 18.430 19.000 0.026 0.000 0.818 514 A HN 0.156 nan 8.150 nan 0.000 0.443 515 V N -0.067 119.733 119.914 -0.190 0.000 2.295 515 V HA -0.173 3.949 4.120 0.003 0.000 0.246 515 V C 2.858 178.968 176.094 0.027 0.000 1.049 515 V CA 1.994 64.255 62.300 -0.066 0.000 1.024 515 V CB -1.477 30.194 31.823 -0.254 0.000 0.648 515 V HN 0.608 nan 8.190 nan 0.000 0.447 516 G N -0.500 108.282 108.800 -0.029 0.000 2.469 516 G HA2 -0.270 3.692 3.960 0.003 0.000 0.219 516 G HA3 -0.270 3.692 3.960 0.003 0.000 0.219 516 G C 1.837 176.830 174.900 0.156 0.000 1.150 516 G CA 1.340 46.482 45.100 0.069 0.000 0.763 516 G HN 0.523 nan 8.290 nan 0.000 0.561 517 S N 0.722 116.473 115.700 0.085 0.000 2.382 517 S HA -0.085 4.386 4.470 0.003 0.000 0.228 517 S C 2.757 177.444 174.600 0.145 0.000 1.027 517 S CA 1.378 59.650 58.200 0.119 0.000 0.991 517 S CB -0.190 63.042 63.200 0.054 0.000 0.823 517 S HN 0.401 nan 8.310 nan 0.000 0.469 518 S N 1.624 117.403 115.700 0.131 0.000 2.355 518 S HA 0.047 4.519 4.470 0.003 0.000 0.222 518 S C 1.803 176.465 174.600 0.104 0.000 1.031 518 S CA 0.695 59.000 58.200 0.175 0.000 0.993 518 S CB -0.325 63.086 63.200 0.352 0.000 0.859 518 S HN 0.310 nan 8.310 nan 0.000 0.453 519 I N 0.797 121.371 120.570 0.006 0.000 2.264 519 I HA -0.181 3.991 4.170 0.003 0.000 0.248 519 I C 2.137 178.147 176.117 -0.179 0.000 1.111 519 I CA 1.470 62.623 61.300 -0.245 0.000 1.382 519 I CB -1.100 36.712 38.000 -0.314 0.000 1.060 519 I HN 0.299 nan 8.210 nan 0.000 0.418 520 Y N 2.272 122.498 120.300 -0.124 0.000 2.207 520 Y HA -0.243 4.309 4.550 0.003 0.000 0.287 520 Y C 2.447 178.268 175.900 -0.130 0.000 1.156 520 Y CA 1.675 59.691 58.100 -0.139 0.000 1.182 520 Y CB -0.257 38.224 38.460 0.035 0.000 0.979 520 Y HN 0.149 nan 8.280 nan 0.000 0.521 521 K N -0.313 120.041 120.400 -0.077 0.000 2.280 521 K HA -0.149 4.173 4.320 0.003 0.000 0.202 521 K C 1.887 178.373 176.600 -0.191 0.000 1.047 521 K CA 1.251 57.472 56.287 -0.110 0.000 0.942 521 K CB -0.221 32.278 32.500 -0.003 0.000 0.739 521 K HN 0.390 nan 8.250 nan 0.000 0.457 522 L N 0.202 121.269 121.223 -0.259 0.000 2.209 522 L HA -0.087 4.255 4.340 0.003 0.000 0.207 522 L C 2.245 178.889 176.870 -0.377 0.000 1.094 522 L CA 0.380 55.025 54.840 -0.326 0.000 0.790 522 L CB -0.260 41.493 42.059 -0.509 0.000 0.932 522 L HN -0.058 nan 8.230 nan 0.000 0.447 523 V N 0.255 119.883 119.914 -0.477 0.000 2.261 523 V HA -0.279 3.842 4.120 0.003 0.000 0.246 523 V C 2.765 178.607 176.094 -0.420 0.000 1.047 523 V CA 2.562 64.564 62.300 -0.496 0.000 1.015 523 V CB -0.890 30.491 31.823 -0.738 0.000 0.642 523 V HN 0.632 nan 8.190 nan 0.000 0.446 524 T N -1.547 112.695 114.554 -0.520 0.000 2.812 524 T HA -0.032 4.319 4.350 0.003 0.000 0.264 524 T C 1.948 176.536 174.700 -0.186 0.000 1.042 524 T CA 1.400 63.300 62.100 -0.334 0.000 1.140 524 T CB -0.756 67.911 68.868 -0.335 0.000 0.870 524 T HN 0.465 nan 8.240 nan 0.000 0.445 525 G N 1.292 109.991 108.800 -0.168 0.000 2.408 525 G HA2 0.021 3.983 3.960 0.003 0.000 0.215 525 G HA3 0.021 3.983 3.960 0.003 0.000 0.215 525 G C 1.485 176.359 174.900 -0.044 0.000 1.156 525 G CA 0.196 45.245 45.100 -0.085 0.000 0.793 525 G HN 0.539 nan 8.290 nan 0.000 0.535 526 K N -0.377 119.998 120.400 -0.042 0.000 2.447 526 K HA 0.213 4.534 4.320 0.003 0.000 0.205 526 K C 0.159 176.809 176.600 0.083 0.000 1.059 526 K CA -0.176 56.149 56.287 0.063 0.000 1.065 526 K CB 0.399 33.026 32.500 0.212 0.000 0.885 526 K HN 0.291 nan 8.250 nan 0.000 0.545 527 N N 1.402 120.087 118.700 -0.026 0.000 2.815 527 N HA -0.172 4.570 4.740 0.003 0.000 0.249 527 N C -0.676 174.837 175.510 0.003 0.000 1.114 527 N CA -0.064 52.968 53.050 -0.031 0.000 0.717 527 N CB -1.145 37.343 38.487 0.003 0.000 1.074 527 N HN 0.206 nan 8.380 nan 0.000 0.555 528 L N 1.286 122.447 121.223 -0.102 0.000 2.513 528 L HA 0.115 4.457 4.340 0.003 0.000 0.272 528 L C 0.826 177.621 176.870 -0.126 0.000 1.187 528 L CA 0.255 54.986 54.840 -0.180 0.000 0.895 528 L CB 0.681 42.355 42.059 -0.642 0.000 1.147 528 L HN 0.174 nan 8.230 nan 0.000 0.483 529 S N 3.652 119.341 115.700 -0.020 0.000 2.558 529 S HA -0.052 4.420 4.470 0.003 0.000 0.293 529 S C 1.035 175.602 174.600 -0.054 0.000 1.292 529 S CA -0.442 57.744 58.200 -0.023 0.000 1.063 529 S CB 0.657 63.868 63.200 0.020 0.000 0.831 529 S HN 0.690 nan 8.310 nan 0.000 0.499 530 L N 4.325 125.492 121.223 -0.094 0.000 2.083 530 L HA -0.012 4.330 4.340 0.003 0.000 0.209 530 L C 1.981 178.809 176.870 -0.070 0.000 1.083 530 L CA 1.940 56.688 54.840 -0.153 0.000 0.752 530 L CB -0.709 41.280 42.059 -0.116 0.000 0.899 530 L HN 0.733 nan 8.230 nan 0.000 0.433 531 D N -1.206 119.199 120.400 0.007 0.000 2.117 531 D HA -0.243 4.399 4.640 0.003 0.000 0.197 531 D C 2.024 178.360 176.300 0.059 0.000 0.987 531 D CA 1.286 55.312 54.000 0.044 0.000 0.829 531 D CB -0.180 40.655 40.800 0.059 0.000 0.961 531 D HN 0.348 nan 8.370 nan 0.000 0.460 532 F N 1.733 121.636 119.950 -0.078 0.000 2.102 532 F HA -0.156 4.372 4.527 0.003 0.000 0.298 532 F C 2.226 177.938 175.800 -0.147 0.000 1.105 532 F CA 1.596 59.537 58.000 -0.098 0.000 1.239 532 F CB -0.434 38.497 39.000 -0.115 0.000 0.991 532 F HN -0.069 nan 8.300 nan 0.000 0.474 533 A N -1.106 121.583 122.820 -0.218 0.000 1.933 533 A HA -0.198 4.123 4.320 0.003 0.000 0.218 533 A C 2.367 179.889 177.584 -0.103 0.000 1.175 533 A CA 1.871 53.716 52.037 -0.319 0.000 0.628 533 A CB -1.396 17.369 19.000 -0.391 0.000 0.814 533 A HN 0.455 nan 8.150 nan 0.000 0.444 534 S N -0.927 114.773 115.700 -0.000 0.000 2.382 534 S HA -0.206 4.266 4.470 0.003 0.000 0.228 534 S C 2.114 176.713 174.600 -0.002 0.000 1.027 534 S CA 1.691 59.976 58.200 0.142 0.000 0.991 534 S CB -0.305 62.976 63.200 0.134 0.000 0.823 534 S HN 0.700 nan 8.310 nan 0.000 0.469 535 Q N -0.070 119.665 119.800 -0.108 0.000 2.137 535 Q HA 0.064 4.406 4.340 0.003 0.000 0.198 535 Q C 2.014 177.899 176.000 -0.191 0.000 0.960 535 Q CA 1.006 56.730 55.803 -0.132 0.000 0.847 535 Q CB -0.107 28.558 28.738 -0.121 0.000 0.915 535 Q HN 0.485 nan 8.270 nan 0.000 0.448 536 I N 0.706 121.066 120.570 -0.350 0.000 2.454 536 I HA -0.211 3.961 4.170 0.003 0.000 0.254 536 I C 2.166 178.203 176.117 -0.134 0.000 1.156 536 I CA 0.924 62.051 61.300 -0.288 0.000 1.433 536 I CB -0.829 36.900 38.000 -0.452 0.000 1.082 536 I HN 0.265 nan 8.210 nan 0.000 0.432 537 L N 1.243 122.405 121.223 -0.102 0.000 2.072 537 L HA -0.140 4.202 4.340 0.003 0.000 0.205 537 L C 2.564 179.392 176.870 -0.070 0.000 1.079 537 L CA 1.799 56.599 54.840 -0.068 0.000 0.752 537 L CB -0.752 41.285 42.059 -0.036 0.000 0.906 537 L HN 0.127 nan 8.230 nan 0.000 0.436 538 K N -0.438 119.924 120.400 -0.063 0.000 2.063 538 K HA -0.276 4.046 4.320 0.003 0.000 0.208 538 K C 2.102 178.670 176.600 -0.053 0.000 1.048 538 K CA 1.955 58.209 56.287 -0.055 0.000 0.928 538 K CB -0.191 32.283 32.500 -0.043 0.000 0.713 538 K HN 0.519 nan 8.250 nan 0.000 0.442 539 E N -0.147 120.025 120.200 -0.047 0.000 2.051 539 E HA -0.186 4.166 4.350 0.003 0.000 0.192 539 E C 1.836 178.424 176.600 -0.019 0.000 0.991 539 E CA 1.139 57.523 56.400 -0.028 0.000 0.799 539 E CB -0.176 29.518 29.700 -0.010 0.000 0.748 539 E HN 0.452 nan 8.360 nan 0.000 0.449 540 A N 0.371 123.199 122.820 0.013 0.000 1.940 540 A HA -0.195 4.127 4.320 0.003 0.000 0.219 540 A C 2.289 179.880 177.584 0.011 0.000 1.176 540 A CA 1.866 53.964 52.037 0.102 0.000 0.631 540 A CB -0.771 18.235 19.000 0.010 0.000 0.814 540 A HN 0.336 nan 8.150 nan 0.000 0.446 541 S N -0.579 115.088 115.700 -0.055 0.000 2.383 541 S HA -0.084 4.388 4.470 0.003 0.000 0.227 541 S C 1.888 176.402 174.600 -0.143 0.000 1.026 541 S CA 1.225 59.372 58.200 -0.087 0.000 0.981 541 S CB -0.499 62.654 63.200 -0.077 0.000 0.818 541 S HN 0.504 nan 8.310 nan 0.000 0.472 542 I N 1.156 121.643 120.570 -0.139 0.000 2.226 542 I HA -0.184 3.987 4.170 0.003 0.000 0.245 542 I C 2.091 178.046 176.117 -0.271 0.000 1.100 542 I CA 1.140 62.347 61.300 -0.155 0.000 1.374 542 I CB -0.313 37.624 38.000 -0.105 0.000 1.057 542 I HN 0.321 nan 8.210 nan 0.000 0.413 543 L N 0.107 121.079 121.223 -0.418 0.000 2.131 543 L HA -0.146 4.196 4.340 0.003 0.000 0.210 543 L C 1.543 177.645 176.870 -1.281 0.000 1.092 543 L CA 0.780 55.121 54.840 -0.832 0.000 0.759 543 L CB -0.478 40.940 42.059 -1.067 0.000 0.903 543 L HN 0.271 nan 8.230 nan 0.000 0.435 544 E N 0.000 119.602 120.200 -0.997 0.000 2.725 544 E HA 0.000 4.352 4.350 0.003 0.000 0.291 544 E CA 0.000 55.938 56.400 -0.770 0.000 0.976 544 E CB 0.000 29.526 29.700 -0.291 0.000 0.812 544 E HN 0.000 nan 8.360 nan 0.000 0.440