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 3iho_1_A DATA FIRST_RESID 437 DATA SEQUENCE KWTPPRSPFN LVQETLFHDP WKLLIATIFL NRTSGKMAIP VLWKFLEKYP DATA SEQUENCE SAEVARTADW RDVSELLKPL GLYDLRAKTI VKFSDEYLTK QWKYPIELHG DATA SEQUENCE IGKYGNDSYR IFCVNEWKQV HPEDHKLNKY HDWLWENH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 437 K HA 0.000 nan 4.320 nan 0.000 0.191 437 K C 0.000 176.746 176.600 0.244 0.000 0.988 437 K CA 0.000 56.403 56.287 0.194 0.000 0.838 437 K CB 0.000 32.584 32.500 0.139 0.000 1.064 438 W N 2.490 123.859 121.300 0.115 0.000 2.358 438 W HA 0.331 4.983 4.660 -0.014 0.000 0.307 438 W C -1.195 175.346 176.519 0.037 0.000 1.203 438 W CA 0.252 57.639 57.345 0.071 0.000 1.279 438 W CB 1.029 30.522 29.460 0.055 0.000 1.264 438 W HN -0.013 nan 8.180 nan 0.000 0.474 439 T N 8.647 122.717 114.554 -0.806 0.000 2.963 439 T HA 0.181 4.523 4.350 -0.013 0.000 0.343 439 T C -2.362 171.478 174.700 -1.434 0.000 1.146 439 T CA -1.169 60.340 62.100 -0.984 0.000 1.016 439 T CB 0.914 69.541 68.868 -0.402 0.000 1.046 439 T HN 0.224 nan 8.240 nan 0.000 0.496 440 P HA 0.131 nan 4.420 nan 0.000 0.260 440 P C -2.476 174.562 177.300 -0.437 0.000 1.185 440 P CA -1.057 61.480 63.100 -0.938 0.000 0.763 440 P CB -0.464 30.967 31.700 -0.449 0.000 0.776 441 P HA 0.035 nan 4.420 nan 0.000 0.266 441 P C 0.192 177.603 177.300 0.186 0.000 1.193 441 P CA 0.366 63.491 63.100 0.042 0.000 0.770 441 P CB 0.449 32.257 31.700 0.181 0.000 0.836 442 R N 1.174 121.738 120.500 0.107 0.000 2.594 442 R HA 0.467 4.799 4.340 -0.013 0.000 0.272 442 R C 0.467 176.714 176.300 -0.088 0.000 1.074 442 R CA -0.251 55.881 56.100 0.053 0.000 1.105 442 R CB 0.330 30.640 30.300 0.017 0.000 1.008 442 R HN 0.524 nan 8.270 nan 0.000 0.472 443 S N 0.953 116.485 115.700 -0.280 0.000 2.568 443 S HA 0.394 4.856 4.470 -0.013 0.000 0.293 443 S C -2.129 172.091 174.600 -0.634 0.000 1.089 443 S CA -1.557 56.084 58.200 -0.932 0.000 0.945 443 S CB 2.062 64.701 63.200 -0.936 0.000 1.077 443 S HN 0.338 nan 8.310 nan 0.000 0.485 444 P HA 0.044 nan 4.420 nan 0.000 0.234 444 P C 0.231 177.115 177.300 -0.693 0.000 1.162 444 P CA 0.927 63.608 63.100 -0.699 0.000 0.759 444 P CB -0.338 30.895 31.700 -0.777 0.000 0.813 445 F N -1.104 118.711 119.950 -0.226 0.000 2.746 445 F HA 0.167 4.687 4.527 -0.012 0.000 0.297 445 F C 0.892 176.666 175.800 -0.044 0.000 1.113 445 F CA -0.305 57.635 58.000 -0.100 0.000 1.367 445 F CB -0.690 38.272 39.000 -0.062 0.000 1.111 445 F HN -0.168 nan 8.300 nan 0.000 0.590 446 N N 2.205 120.952 118.700 0.079 0.000 2.686 446 N HA -0.202 4.530 4.740 -0.013 0.000 0.261 446 N C -0.607 174.947 175.510 0.073 0.000 1.001 446 N CA 0.489 53.574 53.050 0.058 0.000 0.764 446 N CB -1.532 36.975 38.487 0.033 0.000 0.898 446 N HN 0.324 nan 8.380 nan 0.000 0.544 447 L N -0.441 120.823 121.223 0.068 0.000 2.416 447 L HA 0.107 4.440 4.340 -0.013 0.000 0.272 447 L C 2.081 178.904 176.870 -0.078 0.000 1.161 447 L CA -0.276 54.560 54.840 -0.007 0.000 0.845 447 L CB 0.740 42.765 42.059 -0.057 0.000 1.119 447 L HN 0.003 nan 8.230 nan 0.000 0.464 448 V N 2.991 122.862 119.914 -0.072 0.000 2.594 448 V HA -0.291 3.821 4.120 -0.013 0.000 0.253 448 V C 2.221 178.217 176.094 -0.163 0.000 1.069 448 V CA 1.839 64.106 62.300 -0.055 0.000 1.082 448 V CB -0.115 31.637 31.823 -0.119 0.000 0.680 448 V HN 0.926 nan 8.190 nan 0.000 0.469 449 Q N 0.005 119.585 119.800 -0.366 0.000 2.135 449 Q HA -0.247 4.085 4.340 -0.013 0.000 0.204 449 Q C 2.120 177.723 176.000 -0.661 0.000 0.981 449 Q CA 2.359 57.752 55.803 -0.682 0.000 0.856 449 Q CB -0.221 27.697 28.738 -1.366 0.000 0.902 449 Q HN 0.723 nan 8.270 nan 0.000 0.425 450 E N -1.134 118.756 120.200 -0.516 0.000 2.338 450 E HA -0.116 4.226 4.350 -0.013 0.000 0.197 450 E C 1.234 177.934 176.600 0.165 0.000 1.007 450 E CA 1.213 57.537 56.400 -0.128 0.000 0.849 450 E CB 0.170 29.854 29.700 -0.026 0.000 0.774 450 E HN 0.289 nan 8.360 nan 0.000 0.506 451 T N 0.135 114.741 114.554 0.087 0.000 3.037 451 T HA 0.130 4.472 4.350 -0.013 0.000 0.252 451 T C 1.344 176.152 174.700 0.180 0.000 1.073 451 T CA 0.360 62.557 62.100 0.161 0.000 1.091 451 T CB 0.326 69.306 68.868 0.186 0.000 0.935 451 T HN 0.048 nan 8.240 nan 0.000 0.488 452 L N 1.209 122.489 121.223 0.095 0.000 2.857 452 L HA 0.334 4.666 4.340 -0.013 0.000 0.249 452 L C 1.347 178.117 176.870 -0.167 0.000 1.172 452 L CA -0.182 54.648 54.840 -0.016 0.000 0.980 452 L CB -0.159 41.866 42.059 -0.056 0.000 1.299 452 L HN 0.280 nan 8.230 nan 0.000 0.535 453 F N -0.798 119.164 119.950 0.019 0.000 2.407 453 F HA -0.111 4.408 4.527 -0.014 0.000 0.299 453 F C 2.500 178.338 175.800 0.064 0.000 1.097 453 F CA 0.783 58.805 58.000 0.036 0.000 1.422 453 F CB -0.968 38.094 39.000 0.104 0.000 1.067 453 F HN 0.260 nan 8.300 nan 0.000 0.539 454 H N -1.068 117.528 119.070 -0.791 0.000 2.546 454 H HA 0.067 4.615 4.556 -0.013 0.000 0.277 454 H C -0.501 174.784 175.328 -0.071 0.000 1.004 454 H CA 0.941 56.682 56.048 -0.511 0.000 1.231 454 H CB -0.461 28.904 29.762 -0.662 0.000 1.382 454 H HN 0.357 nan 8.280 nan 0.000 0.580 455 D N 0.823 120.878 120.400 -0.574 0.000 2.358 455 D HA 0.211 4.843 4.640 -0.013 0.000 0.253 455 D C -2.153 174.178 176.300 0.052 0.000 1.288 455 D CA -2.191 51.689 54.000 -0.200 0.000 0.950 455 D CB 1.939 42.551 40.800 -0.312 0.000 1.197 455 D HN -0.065 nan 8.370 nan 0.000 0.550 456 P HA -0.076 nan 4.420 nan 0.000 0.215 456 P C 1.413 178.913 177.300 0.333 0.000 1.153 456 P CA 0.696 64.057 63.100 0.435 0.000 0.853 456 P CB 0.086 32.242 31.700 0.760 0.000 0.788 457 W N 1.716 123.039 121.300 0.038 0.000 2.305 457 W HA -0.221 4.432 4.660 -0.011 0.000 0.308 457 W C 1.909 178.421 176.519 -0.011 0.000 1.226 457 W CA 1.980 59.153 57.345 -0.288 0.000 1.253 457 W CB -0.538 28.516 29.460 -0.676 0.000 1.146 457 W HN -0.142 nan 8.180 nan 0.000 0.507 458 K N -0.205 120.150 120.400 -0.074 0.000 2.062 458 K HA -0.153 4.159 4.320 -0.013 0.000 0.205 458 K C 2.116 178.536 176.600 -0.299 0.000 1.051 458 K CA 1.518 57.636 56.287 -0.282 0.000 0.941 458 K CB -0.837 31.643 32.500 -0.034 0.000 0.719 458 K HN 0.305 nan 8.250 nan 0.000 0.440 459 L N 1.406 122.527 121.223 -0.169 0.000 2.083 459 L HA -0.148 4.184 4.340 -0.013 0.000 0.209 459 L C 2.002 178.742 176.870 -0.217 0.000 1.083 459 L CA 1.135 55.877 54.840 -0.164 0.000 0.752 459 L CB -0.077 41.952 42.059 -0.050 0.000 0.899 459 L HN 0.110 nan 8.230 nan 0.000 0.433 460 L N -0.857 120.243 121.223 -0.205 0.000 2.044 460 L HA -0.202 4.131 4.340 -0.013 0.000 0.205 460 L C 2.544 179.104 176.870 -0.517 0.000 1.075 460 L CA 0.670 55.313 54.840 -0.328 0.000 0.747 460 L CB -0.612 41.306 42.059 -0.234 0.000 0.903 460 L HN 0.223 nan 8.230 nan 0.000 0.435 461 I N 0.663 120.889 120.570 -0.574 0.000 2.145 461 I HA -0.355 3.808 4.170 -0.013 0.000 0.244 461 I C 2.860 178.807 176.117 -0.282 0.000 1.075 461 I CA 1.881 62.877 61.300 -0.507 0.000 1.332 461 I CB -1.365 36.234 38.000 -0.668 0.000 1.033 461 I HN 0.237 nan 8.210 nan 0.000 0.410 462 A N 0.737 123.353 122.820 -0.340 0.000 1.883 462 A HA -0.288 4.025 4.320 -0.013 0.000 0.217 462 A C 2.458 179.950 177.584 -0.154 0.000 1.186 462 A CA 3.158 55.016 52.037 -0.297 0.000 0.624 462 A CB -1.302 17.495 19.000 -0.337 0.000 0.822 462 A HN 0.572 nan 8.150 nan 0.000 0.444 463 T N -1.165 113.250 114.554 -0.232 0.000 2.759 463 T HA -0.145 4.197 4.350 -0.013 0.000 0.269 463 T C 1.776 176.441 174.700 -0.058 0.000 1.042 463 T CA 1.657 63.638 62.100 -0.199 0.000 1.140 463 T CB -0.734 67.823 68.868 -0.518 0.000 0.864 463 T HN 0.389 nan 8.240 nan 0.000 0.455 464 I N -0.384 120.076 120.570 -0.183 0.000 2.286 464 I HA -0.026 4.137 4.170 -0.013 0.000 0.248 464 I C 2.286 178.296 176.117 -0.178 0.000 1.115 464 I CA 1.260 62.437 61.300 -0.205 0.000 1.392 464 I CB -0.521 37.275 38.000 -0.341 0.000 1.065 464 I HN 0.133 nan 8.210 nan 0.000 0.418 465 F N 0.542 120.350 119.950 -0.237 0.000 2.031 465 F HA -0.221 4.298 4.527 -0.013 0.000 0.295 465 F C 2.297 178.024 175.800 -0.121 0.000 1.133 465 F CA 1.435 59.315 58.000 -0.199 0.000 1.188 465 F CB -0.599 38.249 39.000 -0.255 0.000 0.974 465 F HN -0.097 nan 8.300 nan 0.000 0.473 466 L N -0.214 121.080 121.223 0.118 0.000 2.131 466 L HA -0.197 4.135 4.340 -0.013 0.000 0.210 466 L C 0.532 177.412 176.870 0.017 0.000 1.092 466 L CA 1.028 55.915 54.840 0.078 0.000 0.759 466 L CB -2.086 40.061 42.059 0.148 0.000 0.903 466 L HN 0.161 nan 8.230 nan 0.000 0.435 467 N N 1.382 120.120 118.700 0.063 0.000 2.236 467 N HA -0.041 4.692 4.740 -0.013 0.000 0.274 467 N C 0.957 176.404 175.510 -0.105 0.000 1.339 467 N CA 1.072 54.099 53.050 -0.038 0.000 0.845 467 N CB 0.163 38.656 38.487 0.010 0.000 1.091 467 N HN 0.292 nan 8.380 nan 0.000 0.489 468 R N 1.153 121.559 120.500 -0.157 0.000 3.184 468 R HA -0.154 4.178 4.340 -0.013 0.000 0.242 468 R C -0.249 176.000 176.300 -0.086 0.000 0.907 468 R CA 1.545 57.572 56.100 -0.122 0.000 0.618 468 R CB -2.938 27.299 30.300 -0.105 0.000 1.016 468 R HN 0.859 nan 8.270 nan 0.000 0.469 469 T N -3.315 111.195 114.554 -0.074 0.000 2.993 469 T HA 0.768 5.110 4.350 -0.013 0.000 0.312 469 T C 0.387 175.071 174.700 -0.027 0.000 1.115 469 T CA -0.024 62.050 62.100 -0.043 0.000 1.027 469 T CB 1.691 70.538 68.868 -0.034 0.000 1.116 469 T HN 1.814 nan 8.240 nan 0.000 0.464 470 S N 0.822 116.514 115.700 -0.013 0.000 2.599 470 S HA 0.397 4.859 4.470 -0.013 0.000 0.303 470 S C 1.619 176.223 174.600 0.007 0.000 1.267 470 S CA -0.010 58.191 58.200 0.000 0.000 1.055 470 S CB -0.288 62.917 63.200 0.008 0.000 0.790 470 S HN 1.277 nan 8.310 nan 0.000 0.500 471 G N 1.809 110.616 108.800 0.011 0.000 2.448 471 G HA2 0.033 3.985 3.960 -0.013 0.000 0.219 471 G HA3 0.033 3.985 3.960 -0.013 0.000 0.219 471 G C 1.737 176.647 174.900 0.017 0.000 1.127 471 G CA 1.684 46.790 45.100 0.009 0.000 0.766 471 G HN 1.154 nan 8.290 nan 0.000 0.552 472 K N 0.421 120.836 120.400 0.026 0.000 2.052 472 K HA -0.057 4.255 4.320 -0.013 0.000 0.215 472 K C 2.374 178.993 176.600 0.032 0.000 1.053 472 K CA 2.121 58.427 56.287 0.032 0.000 0.934 472 K CB -0.639 31.878 32.500 0.029 0.000 0.717 472 K HN 0.445 nan 8.250 nan 0.000 0.450 473 M N -1.264 118.353 119.600 0.029 0.000 2.466 473 M HA 0.188 4.660 4.480 -0.013 0.000 0.265 473 M C 2.620 178.948 176.300 0.046 0.000 1.122 473 M CA 0.984 56.306 55.300 0.037 0.000 1.157 473 M CB 0.487 33.107 32.600 0.034 0.000 1.352 473 M HN 0.461 nan 8.290 nan 0.000 0.464 474 A N 0.403 123.245 122.820 0.037 0.000 1.935 474 A HA -0.001 4.311 4.320 -0.013 0.000 0.214 474 A C 1.927 179.500 177.584 -0.018 0.000 1.178 474 A CA 0.914 52.994 52.037 0.071 0.000 0.640 474 A CB -0.666 18.379 19.000 0.075 0.000 0.825 474 A HN 0.414 nan 8.150 nan 0.000 0.447 475 I N 0.143 120.656 120.570 -0.094 0.000 2.226 475 I HA -0.165 3.997 4.170 -0.013 0.000 0.245 475 I C -0.640 175.342 176.117 -0.225 0.000 1.100 475 I CA 1.308 62.455 61.300 -0.255 0.000 1.374 475 I CB -1.199 36.706 38.000 -0.159 0.000 1.057 475 I HN 0.192 nan 8.210 nan 0.000 0.413 476 P HA -0.106 nan 4.420 nan 0.000 0.217 476 P C 1.877 179.221 177.300 0.073 0.000 1.150 476 P CA 1.183 64.336 63.100 0.088 0.000 0.832 476 P CB 0.038 31.794 31.700 0.094 0.000 0.787 477 V N -0.775 119.174 119.914 0.057 0.000 2.719 477 V HA -0.144 3.968 4.120 -0.013 0.000 0.252 477 V C 2.296 178.404 176.094 0.022 0.000 1.065 477 V CA 0.995 63.380 62.300 0.141 0.000 1.086 477 V CB -1.128 30.845 31.823 0.249 0.000 0.700 477 V HN 0.054 nan 8.190 nan 0.000 0.467 478 L N -0.057 120.935 121.223 -0.386 0.000 2.017 478 L HA -0.094 4.238 4.340 -0.013 0.000 0.208 478 L C 2.142 178.769 176.870 -0.404 0.000 1.073 478 L CA 2.053 56.313 54.840 -0.966 0.000 0.745 478 L CB -0.705 40.623 42.059 -1.218 0.000 0.894 478 L HN 0.395 nan 8.230 nan 0.000 0.432 479 W N -0.067 121.171 121.300 -0.102 0.000 2.363 479 W HA -0.168 4.485 4.660 -0.011 0.000 0.296 479 W C 2.729 179.263 176.519 0.025 0.000 1.212 479 W CA 1.183 58.510 57.345 -0.031 0.000 1.260 479 W CB -0.497 28.950 29.460 -0.023 0.000 1.131 479 W HN 0.114 nan 8.180 nan 0.000 0.530 480 K N 0.569 121.129 120.400 0.267 0.000 2.103 480 K HA -0.210 4.102 4.320 -0.013 0.000 0.207 480 K C 1.509 178.253 176.600 0.239 0.000 1.048 480 K CA 1.621 58.035 56.287 0.211 0.000 0.930 480 K CB -1.536 31.073 32.500 0.182 0.000 0.716 480 K HN 0.390 nan 8.250 nan 0.000 0.444 481 F N 0.871 120.909 119.950 0.147 0.000 2.146 481 F HA 0.045 4.565 4.527 -0.012 0.000 0.298 481 F C 1.995 177.977 175.800 0.303 0.000 1.096 481 F CA 1.260 59.418 58.000 0.263 0.000 1.275 481 F CB 0.025 39.158 39.000 0.221 0.000 1.008 481 F HN 0.081 nan 8.300 nan 0.000 0.480 482 L N 0.131 121.500 121.223 0.244 0.000 2.056 482 L HA -0.176 4.156 4.340 -0.013 0.000 0.207 482 L C 2.338 179.282 176.870 0.123 0.000 1.078 482 L CA 1.543 56.509 54.840 0.210 0.000 0.749 482 L CB -0.819 41.430 42.059 0.316 0.000 0.901 482 L HN 0.137 nan 8.230 nan 0.000 0.433 483 E N 0.214 120.489 120.200 0.125 0.000 2.097 483 E HA -0.290 4.052 4.350 -0.013 0.000 0.196 483 E C 2.158 178.727 176.600 -0.053 0.000 1.000 483 E CA 1.549 57.976 56.400 0.046 0.000 0.804 483 E CB -0.012 29.721 29.700 0.055 0.000 0.740 483 E HN 0.284 nan 8.360 nan 0.000 0.454 484 K N -0.557 119.772 120.400 -0.119 0.000 2.305 484 K HA -0.028 4.284 4.320 -0.013 0.000 0.199 484 K C -0.313 175.888 176.600 -0.664 0.000 1.047 484 K CA 0.585 56.654 56.287 -0.364 0.000 0.976 484 K CB 0.401 32.678 32.500 -0.372 0.000 0.765 484 K HN 0.096 nan 8.250 nan 0.000 0.474 485 Y N 0.381 120.510 120.300 -0.285 0.000 2.592 485 Y HA 0.255 4.797 4.550 -0.013 0.000 0.354 485 Y C -2.169 173.682 175.900 -0.082 0.000 1.063 485 Y CA -1.923 56.011 58.100 -0.276 0.000 1.205 485 Y CB 1.685 39.781 38.460 -0.606 0.000 1.106 485 Y HN 0.065 nan 8.280 nan 0.000 0.649 486 P HA 0.056 nan 4.420 nan 0.000 0.253 486 P C -0.128 177.239 177.300 0.111 0.000 1.260 486 P CA 0.511 63.696 63.100 0.141 0.000 0.800 486 P CB 0.568 32.302 31.700 0.057 0.000 1.162 487 S N -2.626 112.972 115.700 -0.171 0.000 2.552 487 S HA 0.604 5.066 4.470 -0.013 0.000 0.272 487 S C 0.925 174.852 174.600 -1.121 0.000 1.150 487 S CA -0.171 57.663 58.200 -0.609 0.000 0.849 487 S CB 1.098 64.125 63.200 -0.289 0.000 1.113 487 S HN -0.066 nan 8.310 nan 0.000 0.458 488 A N 1.326 123.143 122.820 -1.672 0.000 1.940 488 A HA -0.033 4.279 4.320 -0.013 0.000 0.219 488 A C 1.791 179.080 177.584 -0.492 0.000 1.176 488 A CA 2.153 53.386 52.037 -1.340 0.000 0.631 488 A CB -1.284 16.995 19.000 -1.202 0.000 0.814 488 A HN 0.929 nan 8.150 nan 0.000 0.446 489 E N -0.462 119.522 120.200 -0.360 0.000 2.070 489 E HA -0.161 4.181 4.350 -0.013 0.000 0.197 489 E C 1.959 178.499 176.600 -0.100 0.000 1.004 489 E CA 1.592 57.892 56.400 -0.167 0.000 0.805 489 E CB -0.396 29.226 29.700 -0.131 0.000 0.744 489 E HN 0.368 nan 8.360 nan 0.000 0.451 490 V N 0.399 120.254 119.914 -0.099 0.000 2.379 490 V HA -0.193 3.919 4.120 -0.013 0.000 0.245 490 V C 2.112 178.278 176.094 0.120 0.000 1.044 490 V CA 1.553 63.860 62.300 0.011 0.000 1.036 490 V CB -0.719 31.118 31.823 0.023 0.000 0.664 490 V HN 0.363 nan 8.190 nan 0.000 0.453 491 A N 1.772 124.645 122.820 0.090 0.000 1.851 491 A HA -0.269 4.043 4.320 -0.013 0.000 0.216 491 A C 2.299 179.953 177.584 0.117 0.000 1.195 491 A CA 2.229 54.365 52.037 0.165 0.000 0.622 491 A CB -0.664 18.525 19.000 0.315 0.000 0.831 491 A HN 0.683 nan 8.150 nan 0.000 0.444 492 R N -1.285 119.249 120.500 0.057 0.000 2.261 492 R HA -0.085 4.247 4.340 -0.013 0.000 0.236 492 R C 1.500 177.838 176.300 0.064 0.000 1.141 492 R CA 1.841 57.973 56.100 0.053 0.000 1.001 492 R CB -0.989 29.315 30.300 0.006 0.000 0.866 492 R HN 0.331 nan 8.270 nan 0.000 0.468 493 T N 0.231 114.829 114.554 0.074 0.000 3.044 493 T HA 0.276 4.618 4.350 -0.013 0.000 0.255 493 T C 0.895 175.659 174.700 0.105 0.000 1.073 493 T CA 0.472 62.618 62.100 0.076 0.000 1.125 493 T CB 0.100 69.005 68.868 0.062 0.000 0.908 493 T HN 0.506 nan 8.240 nan 0.000 0.480 494 A N 1.666 124.576 122.820 0.149 0.000 2.310 494 A HA 0.429 4.741 4.320 -0.013 0.000 0.260 494 A C 0.015 177.687 177.584 0.146 0.000 1.112 494 A CA -0.399 51.747 52.037 0.181 0.000 0.804 494 A CB 0.098 19.264 19.000 0.277 0.000 1.081 494 A HN 0.327 nan 8.150 nan 0.000 0.499 495 D N -0.335 120.140 120.400 0.124 0.000 2.308 495 D HA 0.198 4.830 4.640 -0.013 0.000 0.242 495 D C 1.200 177.527 176.300 0.044 0.000 1.059 495 D CA -0.777 53.263 54.000 0.068 0.000 0.830 495 D CB 0.446 41.234 40.800 -0.020 0.000 1.161 495 D HN 0.610 nan 8.370 nan 0.000 0.494 496 W N 4.539 125.874 121.300 0.059 0.000 2.374 496 W HA -0.131 4.521 4.660 -0.013 0.000 0.288 496 W C 1.041 177.605 176.519 0.075 0.000 1.218 496 W CA 0.155 57.534 57.345 0.057 0.000 1.245 496 W CB -0.709 28.774 29.460 0.039 0.000 1.126 496 W HN 0.387 nan 8.180 nan 0.000 0.545 497 R N 0.911 120.833 120.500 -0.964 0.000 2.117 497 R HA -0.175 4.157 4.340 -0.013 0.000 0.243 497 R C 1.780 177.949 176.300 -0.218 0.000 1.143 497 R CA 2.312 57.970 56.100 -0.737 0.000 0.968 497 R CB -0.389 29.450 30.300 -0.767 0.000 0.863 497 R HN 0.140 nan 8.270 nan 0.000 0.444 498 D N -0.546 119.795 120.400 -0.097 0.000 2.183 498 D HA -0.045 4.587 4.640 -0.013 0.000 0.205 498 D C 1.977 178.360 176.300 0.139 0.000 0.962 498 D CA 0.789 54.807 54.000 0.031 0.000 0.849 498 D CB -0.107 40.739 40.800 0.076 0.000 0.978 498 D HN 0.002 nan 8.370 nan 0.000 0.488 499 V N 1.084 121.101 119.914 0.172 0.000 2.332 499 V HA -0.233 3.879 4.120 -0.013 0.000 0.248 499 V C 2.618 178.840 176.094 0.213 0.000 1.055 499 V CA 1.910 64.344 62.300 0.222 0.000 1.038 499 V CB -0.683 31.240 31.823 0.167 0.000 0.651 499 V HN 0.187 nan 8.190 nan 0.000 0.450 500 S N -0.481 115.345 115.700 0.210 0.000 2.383 500 S HA -0.269 4.193 4.470 -0.013 0.000 0.229 500 S C 2.038 176.691 174.600 0.088 0.000 1.030 500 S CA 1.999 60.341 58.200 0.236 0.000 1.002 500 S CB -0.242 63.175 63.200 0.362 0.000 0.829 500 S HN 0.670 nan 8.310 nan 0.000 0.467 501 E N 0.793 121.025 120.200 0.053 0.000 2.072 501 E HA -0.065 4.278 4.350 -0.013 0.000 0.191 501 E C 1.893 178.494 176.600 0.002 0.000 0.985 501 E CA 1.112 57.501 56.400 -0.018 0.000 0.801 501 E CB -0.532 29.167 29.700 -0.001 0.000 0.750 501 E HN 0.521 nan 8.360 nan 0.000 0.452 502 L N -0.178 121.103 121.223 0.097 0.000 2.201 502 L HA 0.017 4.350 4.340 -0.013 0.000 0.212 502 L C 1.852 178.809 176.870 0.144 0.000 1.105 502 L CA 1.293 56.221 54.840 0.146 0.000 0.775 502 L CB -0.064 42.157 42.059 0.269 0.000 0.913 502 L HN 0.211 nan 8.230 nan 0.000 0.440 503 L N -0.790 120.510 121.223 0.127 0.000 2.341 503 L HA -0.027 4.306 4.340 -0.013 0.000 0.214 503 L C 1.158 178.027 176.870 -0.002 0.000 1.115 503 L CA 0.011 54.913 54.840 0.104 0.000 0.820 503 L CB -0.439 41.667 42.059 0.080 0.000 0.944 503 L HN 0.111 nan 8.230 nan 0.000 0.452 504 K N 1.715 121.998 120.400 -0.195 0.000 2.569 504 K HA -0.091 4.222 4.320 -0.013 0.000 0.280 504 K C -1.820 174.693 176.600 -0.146 0.000 0.984 504 K CA -0.432 55.596 56.287 -0.433 0.000 1.064 504 K CB 0.547 32.728 32.500 -0.532 0.000 0.866 504 K HN -0.097 nan 8.250 nan 0.000 0.492 505 P HA 0.068 nan 4.420 nan 0.000 0.270 505 P C 0.338 177.723 177.300 0.143 0.000 1.754 505 P CA -0.305 62.777 63.100 -0.030 0.000 1.202 505 P CB 0.367 32.069 31.700 0.004 0.000 1.592 506 L N 0.665 121.960 121.223 0.119 0.000 2.151 506 L HA -0.010 4.322 4.340 -0.013 0.000 0.215 506 L C 0.944 177.872 176.870 0.098 0.000 1.084 506 L CA 2.464 57.362 54.840 0.096 0.000 0.764 506 L CB -1.193 40.896 42.059 0.049 0.000 0.891 506 L HN 0.449 nan 8.230 nan 0.000 0.435 507 G N -3.488 105.428 108.800 0.194 0.000 3.448 507 G HA2 0.385 4.337 3.960 -0.013 0.000 0.685 507 G HA3 0.385 4.337 3.960 -0.013 0.000 0.685 507 G C -0.028 174.834 174.900 -0.063 0.000 1.151 507 G CA -0.489 44.642 45.100 0.053 0.000 1.023 507 G HN 1.492 nan 8.290 nan 0.000 0.499 508 L N 1.001 122.105 121.223 -0.198 0.000 3.608 508 L HA -0.106 4.227 4.340 -0.013 0.000 0.422 508 L C 1.723 178.462 176.870 -0.217 0.000 1.260 508 L CA 2.479 57.168 54.840 -0.253 0.000 0.889 508 L CB -2.804 39.155 42.059 -0.166 0.000 1.821 508 L HN 2.456 nan 8.230 nan 0.000 0.884 509 Y N -2.704 117.570 120.300 -0.044 0.000 2.242 509 Y HA 0.081 4.623 4.550 -0.013 0.000 0.291 509 Y C 1.950 177.856 175.900 0.009 0.000 1.137 509 Y CA 1.172 59.248 58.100 -0.040 0.000 1.181 509 Y CB -0.497 37.961 38.460 -0.004 0.000 0.989 509 Y HN 0.517 nan 8.280 nan 0.000 0.527 510 D N 1.516 121.879 120.400 -0.062 0.000 2.088 510 D HA -0.209 4.423 4.640 -0.013 0.000 0.191 510 D C 2.685 178.965 176.300 -0.033 0.000 0.992 510 D CA 2.311 56.376 54.000 0.110 0.000 0.831 510 D CB -0.718 40.091 40.800 0.015 0.000 0.973 510 D HN 0.398 nan 8.370 nan 0.000 0.447 511 L N 1.203 122.339 121.223 -0.144 0.000 2.013 511 L HA -0.155 4.177 4.340 -0.013 0.000 0.212 511 L C 2.608 179.401 176.870 -0.127 0.000 1.073 511 L CA 2.178 56.923 54.840 -0.159 0.000 0.753 511 L CB -1.585 40.379 42.059 -0.158 0.000 0.890 511 L HN 0.049 nan 8.230 nan 0.000 0.432 512 R N -0.467 119.954 120.500 -0.132 0.000 2.120 512 R HA -0.021 4.311 4.340 -0.013 0.000 0.234 512 R C 2.657 178.872 176.300 -0.141 0.000 1.123 512 R CA 1.210 57.200 56.100 -0.184 0.000 0.975 512 R CB -0.469 29.655 30.300 -0.293 0.000 0.866 512 R HN 0.710 nan 8.270 nan 0.000 0.446 513 A N 1.652 124.455 122.820 -0.027 0.000 1.873 513 A HA -0.177 4.135 4.320 -0.013 0.000 0.215 513 A C 1.897 179.530 177.584 0.082 0.000 1.186 513 A CA 1.313 53.395 52.037 0.075 0.000 0.616 513 A CB -0.235 18.924 19.000 0.266 0.000 0.823 513 A HN 0.189 nan 8.150 nan 0.000 0.442 514 K N -0.718 119.683 120.400 0.002 0.000 2.057 514 K HA -0.108 4.204 4.320 -0.013 0.000 0.207 514 K C 2.100 178.675 176.600 -0.042 0.000 1.049 514 K CA 1.730 57.951 56.287 -0.111 0.000 0.931 514 K CB -0.570 31.701 32.500 -0.381 0.000 0.714 514 K HN 0.484 nan 8.250 nan 0.000 0.440 515 T N 2.083 116.636 114.554 -0.002 0.000 2.684 515 T HA -0.139 4.204 4.350 -0.013 0.000 0.267 515 T C 1.996 176.785 174.700 0.147 0.000 1.036 515 T CA 1.254 63.422 62.100 0.112 0.000 1.148 515 T CB -0.233 68.651 68.868 0.026 0.000 0.863 515 T HN 0.140 nan 8.240 nan 0.000 0.436 516 I N 0.633 121.247 120.570 0.073 0.000 2.179 516 I HA -0.171 3.991 4.170 -0.013 0.000 0.242 516 I C 2.490 178.769 176.117 0.270 0.000 1.088 516 I CA 0.945 62.339 61.300 0.157 0.000 1.357 516 I CB -0.387 37.600 38.000 -0.023 0.000 1.051 516 I HN 0.094 nan 8.210 nan 0.000 0.409 517 V N 0.887 120.905 119.914 0.174 0.000 2.261 517 V HA -0.341 3.772 4.120 -0.013 0.000 0.246 517 V C 2.497 178.656 176.094 0.109 0.000 1.047 517 V CA 2.187 64.579 62.300 0.153 0.000 1.015 517 V CB -0.682 31.224 31.823 0.139 0.000 0.642 517 V HN 0.411 nan 8.190 nan 0.000 0.446 518 K N -0.430 119.996 120.400 0.044 0.000 2.057 518 K HA -0.211 4.102 4.320 -0.013 0.000 0.206 518 K C 2.170 178.804 176.600 0.056 0.000 1.050 518 K CA 1.852 58.108 56.287 -0.051 0.000 0.935 518 K CB -0.346 31.965 32.500 -0.315 0.000 0.715 518 K HN 0.401 nan 8.250 nan 0.000 0.439 519 F N 1.507 121.491 119.950 0.057 0.000 2.095 519 F HA -0.222 4.299 4.527 -0.011 0.000 0.298 519 F C 1.945 177.863 175.800 0.196 0.000 1.104 519 F CA 1.986 60.060 58.000 0.123 0.000 1.232 519 F CB -0.677 38.383 39.000 0.100 0.000 0.987 519 F HN -0.030 nan 8.300 nan 0.000 0.475 520 S N 0.135 115.716 115.700 -0.198 0.000 2.359 520 S HA -0.273 4.189 4.470 -0.013 0.000 0.224 520 S C 1.695 176.225 174.600 -0.117 0.000 1.035 520 S CA 1.600 59.678 58.200 -0.203 0.000 1.018 520 S CB -0.743 62.566 63.200 0.182 0.000 0.876 520 S HN 0.664 nan 8.310 nan 0.000 0.448 521 D N 1.152 121.532 120.400 -0.034 0.000 2.104 521 D HA -0.150 4.483 4.640 -0.013 0.000 0.194 521 D C 1.949 178.251 176.300 0.003 0.000 0.994 521 D CA 1.386 55.380 54.000 -0.009 0.000 0.830 521 D CB -0.239 40.563 40.800 0.003 0.000 0.959 521 D HN 0.441 nan 8.370 nan 0.000 0.452 522 E N -1.120 119.078 120.200 -0.003 0.000 2.110 522 E HA -0.215 4.127 4.350 -0.013 0.000 0.193 522 E C 2.041 178.661 176.600 0.033 0.000 0.988 522 E CA 0.766 57.180 56.400 0.024 0.000 0.804 522 E CB -0.383 29.344 29.700 0.045 0.000 0.745 522 E HN 0.495 nan 8.360 nan 0.000 0.458 523 Y N 1.505 121.678 120.300 -0.212 0.000 2.114 523 Y HA -0.257 4.286 4.550 -0.013 0.000 0.282 523 Y C 2.013 178.006 175.900 0.156 0.000 1.165 523 Y CA 1.622 59.634 58.100 -0.146 0.000 1.148 523 Y CB -0.133 38.080 38.460 -0.411 0.000 0.972 523 Y HN -0.062 nan 8.280 nan 0.000 0.504 524 L N -0.950 120.383 121.223 0.183 0.000 2.068 524 L HA -0.122 4.210 4.340 -0.013 0.000 0.204 524 L C 2.532 179.437 176.870 0.058 0.000 1.076 524 L CA 1.646 56.545 54.840 0.098 0.000 0.753 524 L CB -0.908 41.196 42.059 0.075 0.000 0.910 524 L HN 0.305 nan 8.230 nan 0.000 0.439 525 T N -3.219 111.371 114.554 0.061 0.000 3.014 525 T HA -0.010 4.332 4.350 -0.013 0.000 0.263 525 T C 0.957 175.694 174.700 0.061 0.000 1.078 525 T CA 0.311 62.438 62.100 0.044 0.000 1.135 525 T CB -0.046 68.840 68.868 0.031 0.000 0.895 525 T HN 0.071 nan 8.240 nan 0.000 0.480 526 K N 1.825 122.294 120.400 0.115 0.000 2.143 526 K HA 0.563 4.875 4.320 -0.013 0.000 0.272 526 K C 0.033 176.755 176.600 0.203 0.000 1.001 526 K CA -0.254 56.126 56.287 0.155 0.000 0.915 526 K CB 1.026 33.632 32.500 0.176 0.000 1.047 526 K HN 0.338 nan 8.250 nan 0.000 0.458 527 Q N 5.007 124.870 119.800 0.106 0.000 2.421 527 Q HA 0.173 4.505 4.340 -0.013 0.000 0.242 527 Q C -1.098 174.945 176.000 0.072 0.000 1.024 527 Q CA -0.601 55.198 55.803 -0.006 0.000 0.891 527 Q CB 0.003 28.725 28.738 -0.027 0.000 1.222 527 Q HN 0.654 nan 8.270 nan 0.000 0.483 528 W N 0.438 121.697 121.300 -0.068 0.000 2.781 528 W HA 0.749 5.402 4.660 -0.012 0.000 0.345 528 W C 0.105 176.575 176.519 -0.082 0.000 1.085 528 W CA -0.710 56.603 57.345 -0.054 0.000 1.198 528 W CB 1.114 30.540 29.460 -0.058 0.000 1.423 528 W HN 0.550 nan 8.180 nan 0.000 0.532 529 K N 1.183 121.690 120.400 0.179 0.000 2.244 529 K HA 0.184 4.497 4.320 -0.013 0.000 0.200 529 K C -0.425 176.161 176.600 -0.022 0.000 1.052 529 K CA 0.666 56.940 56.287 -0.022 0.000 0.980 529 K CB -0.207 32.286 32.500 -0.012 0.000 0.838 529 K HN 0.490 nan 8.250 nan 0.000 0.481 530 Y N -0.539 119.985 120.300 0.374 0.000 2.485 530 Y HA 0.323 4.865 4.550 -0.013 0.000 0.345 530 Y C -1.787 174.121 175.900 0.015 0.000 0.998 530 Y CA -2.530 55.697 58.100 0.210 0.000 1.059 530 Y CB 2.741 41.279 38.460 0.130 0.000 1.234 530 Y HN -0.087 nan 8.280 nan 0.000 0.461 531 P HA -0.065 nan 4.420 nan 0.000 0.236 531 P C 1.421 178.601 177.300 -0.200 0.000 1.177 531 P CA 0.866 63.672 63.100 -0.490 0.000 0.773 531 P CB 0.383 31.745 31.700 -0.563 0.000 0.878 532 I N 1.138 121.683 120.570 -0.041 0.000 2.530 532 I HA -0.202 3.960 4.170 -0.013 0.000 0.257 532 I C 1.647 177.754 176.117 -0.016 0.000 1.179 532 I CA 1.476 62.763 61.300 -0.022 0.000 1.440 532 I CB -0.543 37.464 38.000 0.013 0.000 1.087 532 I HN -0.102 nan 8.210 nan 0.000 0.440 533 E N 0.163 120.367 120.200 0.007 0.000 2.478 533 E HA -0.002 4.341 4.350 -0.013 0.000 0.198 533 E C 0.390 176.989 176.600 -0.001 0.000 1.046 533 E CA 0.175 56.592 56.400 0.028 0.000 0.870 533 E CB -0.125 29.633 29.700 0.097 0.000 0.818 533 E HN 0.451 nan 8.360 nan 0.000 0.527 534 L N 1.613 122.804 121.223 -0.054 0.000 2.334 534 L HA 0.181 4.513 4.340 -0.013 0.000 0.277 534 L C 0.768 177.685 176.870 0.079 0.000 1.075 534 L CA -0.820 54.024 54.840 0.006 0.000 0.804 534 L CB 0.785 42.831 42.059 -0.020 0.000 1.174 534 L HN 0.215 nan 8.230 nan 0.000 0.438 535 H N 2.224 121.328 119.070 0.057 0.000 3.125 535 H HA -0.038 4.510 4.556 -0.012 0.000 0.310 535 H C 1.006 176.355 175.328 0.035 0.000 0.980 535 H CA 1.625 57.701 56.048 0.046 0.000 1.422 535 H CB 0.757 30.556 29.762 0.062 0.000 1.432 535 H HN 0.836 nan 8.280 nan 0.000 0.577 536 G N 5.001 113.613 108.800 -0.312 0.000 2.195 536 G HA2 -0.223 3.729 3.960 -0.013 0.000 0.246 536 G HA3 -0.223 3.729 3.960 -0.013 0.000 0.246 536 G C 0.017 174.753 174.900 -0.272 0.000 0.984 536 G CA 0.166 45.107 45.100 -0.265 0.000 0.633 536 G HN 0.541 nan 8.290 nan 0.000 0.525 537 I N 1.826 122.259 120.570 -0.228 0.000 2.336 537 I HA 0.678 4.840 4.170 -0.013 0.000 0.292 537 I C 1.054 177.089 176.117 -0.138 0.000 0.991 537 I CA -0.212 60.955 61.300 -0.222 0.000 1.227 537 I CB 0.629 38.495 38.000 -0.223 0.000 1.366 537 I HN 0.198 nan 8.210 nan 0.000 0.466 538 G N 4.606 113.348 108.800 -0.098 0.000 3.217 538 G HA2 0.327 4.279 3.960 -0.013 0.000 0.213 538 G HA3 0.327 4.279 3.960 -0.013 0.000 0.213 538 G C 0.680 175.576 174.900 -0.006 0.000 1.294 538 G CA -0.338 44.733 45.100 -0.048 0.000 0.987 538 G HN 0.539 nan 8.290 nan 0.000 0.584 539 K N -1.466 118.949 120.400 0.025 0.000 2.020 539 K HA -0.221 4.091 4.320 -0.013 0.000 0.212 539 K C 2.111 178.776 176.600 0.108 0.000 1.050 539 K CA 1.929 58.249 56.287 0.056 0.000 0.929 539 K CB -0.465 32.069 32.500 0.057 0.000 0.714 539 K HN 0.411 nan 8.250 nan 0.000 0.443 540 Y N 0.915 121.207 120.300 -0.014 0.000 2.053 540 Y HA -0.230 4.315 4.550 -0.008 0.000 0.277 540 Y C 2.135 178.039 175.900 0.006 0.000 1.159 540 Y CA 1.903 60.001 58.100 -0.004 0.000 1.125 540 Y CB -1.131 37.312 38.460 -0.029 0.000 0.969 540 Y HN 0.188 nan 8.280 nan 0.000 0.492 541 G N -0.186 108.514 108.800 -0.168 0.000 2.553 541 G HA2 -0.447 3.505 3.960 -0.013 0.000 0.218 541 G HA3 -0.447 3.505 3.960 -0.013 0.000 0.218 541 G C 1.674 176.524 174.900 -0.083 0.000 1.195 541 G CA 1.405 46.365 45.100 -0.233 0.000 0.779 541 G HN 0.493 nan 8.290 nan 0.000 0.577 542 N N 0.505 119.205 118.700 -0.001 0.000 2.142 542 N HA -0.058 4.674 4.740 -0.013 0.000 0.186 542 N C 1.798 177.409 175.510 0.169 0.000 1.023 542 N CA 1.367 54.481 53.050 0.107 0.000 0.852 542 N CB -0.166 38.367 38.487 0.077 0.000 0.998 542 N HN 0.181 nan 8.380 nan 0.000 0.424 543 D N -0.568 119.891 120.400 0.099 0.000 2.104 543 D HA -0.104 4.528 4.640 -0.013 0.000 0.194 543 D C 1.907 178.283 176.300 0.126 0.000 0.994 543 D CA 1.005 55.061 54.000 0.094 0.000 0.830 543 D CB -0.507 40.343 40.800 0.084 0.000 0.959 543 D HN 0.172 nan 8.370 nan 0.000 0.452 544 S N -0.165 115.591 115.700 0.094 0.000 2.370 544 S HA -0.202 4.260 4.470 -0.013 0.000 0.226 544 S C 1.840 176.638 174.600 0.330 0.000 1.033 544 S CA 0.781 59.096 58.200 0.192 0.000 1.011 544 S CB -0.471 62.685 63.200 -0.073 0.000 0.852 544 S HN 0.329 nan 8.310 nan 0.000 0.457 545 Y N 2.418 122.807 120.300 0.148 0.000 2.114 545 Y HA -0.196 4.346 4.550 -0.014 0.000 0.282 545 Y C 2.247 178.301 175.900 0.257 0.000 1.165 545 Y CA 1.695 59.927 58.100 0.220 0.000 1.148 545 Y CB -0.238 38.346 38.460 0.207 0.000 0.972 545 Y HN 0.100 nan 8.280 nan 0.000 0.504 546 R N -0.446 120.196 120.500 0.237 0.000 2.236 546 R HA 0.027 4.359 4.340 -0.013 0.000 0.208 546 R C 2.104 178.423 176.300 0.031 0.000 1.036 546 R CA 1.219 57.383 56.100 0.106 0.000 1.001 546 R CB -0.123 30.300 30.300 0.205 0.000 0.896 546 R HN 0.422 nan 8.270 nan 0.000 0.464 547 I N -0.837 119.757 120.570 0.041 0.000 2.339 547 I HA -0.144 4.018 4.170 -0.013 0.000 0.245 547 I C 1.356 177.484 176.117 0.018 0.000 1.096 547 I CA 1.373 62.641 61.300 -0.053 0.000 1.408 547 I CB -0.046 37.748 38.000 -0.343 0.000 1.092 547 I HN 0.034 nan 8.210 nan 0.000 0.423 548 F N -0.421 119.650 119.950 0.202 0.000 2.383 548 F HA 0.001 4.520 4.527 -0.014 0.000 0.287 548 F C 2.449 178.427 175.800 0.297 0.000 1.069 548 F CA 0.474 58.599 58.000 0.209 0.000 1.402 548 F CB -0.411 38.625 39.000 0.059 0.000 1.116 548 F HN 0.064 nan 8.300 nan 0.000 0.549 549 C N -0.421 119.050 119.300 0.285 0.000 2.492 549 C HA 0.233 4.685 4.460 -0.013 0.000 0.279 549 C C 1.059 176.094 174.990 0.076 0.000 1.335 549 C CA -0.138 58.959 59.018 0.131 0.000 1.734 549 C CB -0.608 27.031 27.740 -0.168 0.000 2.027 549 C HN 0.156 nan 8.230 nan 0.000 0.496 550 V N -0.859 118.956 119.914 -0.165 0.000 3.126 550 V HA 0.571 4.683 4.120 -0.013 0.000 0.314 550 V C -0.667 175.136 176.094 -0.484 0.000 1.138 550 V CA -0.729 61.463 62.300 -0.180 0.000 1.034 550 V CB 1.436 33.127 31.823 -0.220 0.000 1.075 550 V HN 0.110 nan 8.190 nan 0.000 0.442 551 N N 1.356 119.654 118.700 -0.670 0.000 2.719 551 N HA 0.312 5.044 4.740 -0.013 0.000 0.243 551 N C -0.098 175.084 175.510 -0.546 0.000 1.104 551 N CA 0.002 52.383 53.050 -1.115 0.000 0.981 551 N CB -0.029 37.935 38.487 -0.871 0.000 1.290 551 N HN 0.917 nan 8.380 nan 0.000 0.513 552 E N 2.039 122.022 120.200 -0.361 0.000 3.293 552 E HA 0.048 4.390 4.350 -0.013 0.000 0.174 552 E C 0.464 176.923 176.600 -0.235 0.000 0.958 552 E CA -0.242 56.001 56.400 -0.262 0.000 1.352 552 E CB 0.012 29.659 29.700 -0.089 0.000 1.066 552 E HN 0.602 nan 8.360 nan 0.000 0.448 553 W N 0.587 121.691 121.300 -0.327 0.000 2.937 553 W HA 0.183 4.835 4.660 -0.014 0.000 0.245 553 W C 0.803 177.238 176.519 -0.140 0.000 1.306 553 W CA 0.010 57.226 57.345 -0.216 0.000 1.470 553 W CB -0.243 29.097 29.460 -0.200 0.000 1.132 553 W HN -0.078 nan 8.180 nan 0.000 0.675 554 K N 1.056 120.896 120.400 -0.933 0.000 2.186 554 K HA -0.058 4.254 4.320 -0.013 0.000 0.202 554 K C 2.096 178.596 176.600 -0.168 0.000 1.052 554 K CA 1.251 57.131 56.287 -0.679 0.000 0.965 554 K CB -0.131 31.855 32.500 -0.857 0.000 0.746 554 K HN 0.151 nan 8.250 nan 0.000 0.457 555 Q N 0.248 119.905 119.800 -0.238 0.000 2.444 555 Q HA 0.066 4.398 4.340 -0.013 0.000 0.206 555 Q C -0.216 175.597 176.000 -0.311 0.000 0.948 555 Q CA 0.122 55.811 55.803 -0.191 0.000 0.946 555 Q CB 0.469 29.131 28.738 -0.126 0.000 1.027 555 Q HN -0.008 nan 8.270 nan 0.000 0.513 556 V N 0.740 120.477 119.914 -0.294 0.000 2.617 556 V HA 0.190 4.302 4.120 -0.013 0.000 0.298 556 V C -0.618 175.178 176.094 -0.496 0.000 1.048 556 V CA -0.630 61.488 62.300 -0.304 0.000 0.964 556 V CB 1.303 33.008 31.823 -0.197 0.000 1.004 556 V HN 0.232 nan 8.190 nan 0.000 0.466 557 H N 3.493 122.557 119.070 -0.009 0.000 2.607 557 H HA 0.326 4.874 4.556 -0.014 0.000 0.248 557 H C -2.538 172.801 175.328 0.018 0.000 1.355 557 H CA -1.255 54.825 56.048 0.054 0.000 1.524 557 H CB 1.012 30.822 29.762 0.079 0.000 1.563 557 H HN 0.520 nan 8.280 nan 0.000 0.509 558 P HA 0.055 nan 4.420 nan 0.000 0.274 558 P C -0.258 177.113 177.300 0.119 0.000 1.256 558 P CA -0.378 62.761 63.100 0.065 0.000 0.795 558 P CB 1.374 33.092 31.700 0.031 0.000 1.038 559 E N -0.570 119.695 120.200 0.108 0.000 4.230 559 E HA 0.346 4.689 4.350 -0.013 0.000 0.216 559 E C -1.308 175.331 176.600 0.065 0.000 1.132 559 E CA -0.513 55.940 56.400 0.088 0.000 1.404 559 E CB -0.238 29.502 29.700 0.067 0.000 1.183 559 E HN 0.289 nan 8.360 nan 0.000 0.431 560 D N -0.051 120.398 120.400 0.082 0.000 2.498 560 D HA 0.101 4.733 4.640 -0.013 0.000 0.247 560 D C 0.820 177.168 176.300 0.080 0.000 1.070 560 D CA -0.577 53.442 54.000 0.032 0.000 0.842 560 D CB 1.175 41.981 40.800 0.011 0.000 1.361 560 D HN 0.239 nan 8.370 nan 0.000 0.484 561 H N 3.196 122.251 119.070 -0.025 0.000 2.254 561 H HA -0.257 4.295 4.556 -0.007 0.000 0.294 561 H C 1.911 177.233 175.328 -0.009 0.000 1.071 561 H CA 2.781 58.821 56.048 -0.013 0.000 1.228 561 H CB 0.292 30.040 29.762 -0.024 0.000 1.358 561 H HN 0.419 nan 8.280 nan 0.000 0.495 562 K N 1.611 121.938 120.400 -0.122 0.000 1.991 562 K HA -0.129 4.183 4.320 -0.013 0.000 0.212 562 K C 2.599 179.160 176.600 -0.064 0.000 1.049 562 K CA 1.432 57.622 56.287 -0.163 0.000 0.932 562 K CB -1.330 31.161 32.500 -0.016 0.000 0.717 562 K HN 0.405 nan 8.250 nan 0.000 0.441 563 L N 0.804 122.084 121.223 0.096 0.000 2.051 563 L HA -0.311 4.022 4.340 -0.013 0.000 0.214 563 L C 2.600 179.578 176.870 0.181 0.000 1.076 563 L CA 1.618 56.579 54.840 0.202 0.000 0.758 563 L CB -0.294 41.921 42.059 0.261 0.000 0.890 563 L HN 0.562 nan 8.230 nan 0.000 0.433 564 N N -0.298 118.464 118.700 0.102 0.000 2.106 564 N HA -0.168 4.564 4.740 -0.013 0.000 0.188 564 N C 1.709 177.271 175.510 0.086 0.000 1.029 564 N CA 1.068 54.211 53.050 0.155 0.000 0.848 564 N CB -0.034 38.529 38.487 0.126 0.000 1.007 564 N HN 0.332 nan 8.380 nan 0.000 0.423 565 K N 0.386 120.690 120.400 -0.159 0.000 2.049 565 K HA -0.257 4.055 4.320 -0.013 0.000 0.219 565 K C 2.058 178.483 176.600 -0.293 0.000 1.056 565 K CA 1.679 57.697 56.287 -0.449 0.000 0.946 565 K CB -0.645 31.256 32.500 -0.999 0.000 0.723 565 K HN 0.245 nan 8.250 nan 0.000 0.453 566 Y N 1.167 121.340 120.300 -0.211 0.000 2.053 566 Y HA -0.333 4.209 4.550 -0.014 0.000 0.277 566 Y C 2.567 178.645 175.900 0.298 0.000 1.159 566 Y CA 2.068 60.241 58.100 0.121 0.000 1.125 566 Y CB -0.552 38.029 38.460 0.202 0.000 0.969 566 Y HN 0.259 nan 8.280 nan 0.000 0.492 567 H N -0.612 118.603 119.070 0.241 0.000 2.319 567 H HA -0.174 4.374 4.556 -0.013 0.000 0.299 567 H C 1.589 177.044 175.328 0.212 0.000 1.092 567 H CA 1.703 57.861 56.048 0.184 0.000 1.302 567 H CB -0.011 29.903 29.762 0.253 0.000 1.373 567 H HN 0.421 nan 8.280 nan 0.000 0.497 568 D N 0.127 120.679 120.400 0.253 0.000 2.077 568 D HA -0.182 4.450 4.640 -0.013 0.000 0.193 568 D C 1.932 178.346 176.300 0.189 0.000 0.989 568 D CA 1.113 55.247 54.000 0.224 0.000 0.831 568 D CB -1.089 39.826 40.800 0.191 0.000 0.979 568 D HN 0.512 nan 8.370 nan 0.000 0.449 569 W N 1.574 122.898 121.300 0.039 0.000 2.275 569 W HA -0.289 4.363 4.660 -0.014 0.000 0.321 569 W C 2.019 178.458 176.519 -0.133 0.000 1.269 569 W CA 1.862 59.222 57.345 0.025 0.000 1.274 569 W CB -0.497 29.070 29.460 0.179 0.000 1.141 569 W HN 0.083 nan 8.180 nan 0.000 0.493 570 L N -0.746 120.284 121.223 -0.322 0.000 2.418 570 L HA 0.069 4.401 4.340 -0.013 0.000 0.218 570 L C 1.826 178.300 176.870 -0.659 0.000 1.125 570 L CA 1.538 55.868 54.840 -0.849 0.000 0.835 570 L CB -0.939 40.598 42.059 -0.871 0.000 0.953 570 L HN 0.180 nan 8.230 nan 0.000 0.454 571 W N 0.642 121.757 121.300 -0.308 0.000 2.379 571 W HA -0.158 4.493 4.660 -0.014 0.000 0.307 571 W C 2.408 178.869 176.519 -0.098 0.000 1.200 571 W CA 1.510 58.788 57.345 -0.111 0.000 1.297 571 W CB 0.094 29.496 29.460 -0.097 0.000 1.140 571 W HN 0.152 nan 8.180 nan 0.000 0.507 572 E N -0.534 119.696 120.200 0.050 0.000 2.150 572 E HA -0.173 4.169 4.350 -0.013 0.000 0.193 572 E C 1.358 177.873 176.600 -0.141 0.000 0.985 572 E CA 1.272 57.659 56.400 -0.022 0.000 0.814 572 E CB -0.233 29.437 29.700 -0.049 0.000 0.752 572 E HN 0.322 nan 8.360 nan 0.000 0.466 573 N N -0.960 117.494 118.700 -0.409 0.000 2.282 573 N HA 0.014 4.746 4.740 -0.013 0.000 0.185 573 N C 0.007 175.339 175.510 -0.296 0.000 1.099 573 N CA -0.001 52.781 53.050 -0.447 0.000 0.878 573 N CB 0.021 38.048 38.487 -0.768 0.000 0.993 573 N HN 0.182 nan 8.380 nan 0.000 0.481 574 H N 0.000 118.827 119.070 -0.405 0.000 2.539 574 H HA 0.000 4.548 4.556 -0.013 0.000 0.296 574 H CA 0.000 55.936 56.048 -0.187 0.000 1.023 574 H CB 0.000 29.767 29.762 0.009 0.000 1.292 574 H HN 0.000 nan 8.280 nan 0.000 0.496