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 2rd0_1_B DATA FIRST_RESID 442 DATA SEQUENCE IEAVGKKLHE YNTQFQEKSR EYDRLYEEYT RTSQEIQMKR TAIEAFNETI DATA SEQUENCE KIFEEQCQTQ ERYSKEYIXX XXXXXXXXXI QRIMHNYDKL KSRISEIIDS DATA SEQUENCE RRRLEEDLKK QAAEYREIDK RMNSIKPDLI QLRKTRDQYL MWXXXXXXXX DATA SEQUENCE XKLNEWLGN 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 442 I HA 0.000 nan 4.170 nan 0.000 0.288 442 I C 0.000 176.151 176.117 0.057 0.000 1.063 442 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 442 I CB 0.000 38.005 38.000 0.009 0.000 1.214 443 E N 2.704 123.030 120.200 0.210 0.000 2.592 443 E HA 0.423 4.773 4.350 -0.000 0.000 0.184 443 E C 1.508 178.230 176.600 0.203 0.000 1.056 443 E CA 0.472 56.978 56.400 0.176 0.000 1.151 443 E CB 0.186 29.973 29.700 0.145 0.000 1.435 443 E HN 0.690 nan 8.360 nan 0.000 0.496 444 A N 1.588 124.594 122.820 0.309 0.000 2.773 444 A HA 0.107 4.427 4.320 -0.000 0.000 0.185 444 A C 0.665 178.257 177.584 0.012 0.000 1.559 444 A CA 0.121 52.230 52.037 0.120 0.000 0.663 444 A CB -0.828 18.209 19.000 0.062 0.000 1.098 444 A HN 0.076 nan 8.150 nan 0.000 0.495 445 V N 1.266 121.089 119.914 -0.151 0.000 2.421 445 V HA 0.400 4.520 4.120 -0.000 0.000 0.271 445 V C 1.315 177.355 176.094 -0.090 0.000 1.031 445 V CA -0.106 62.085 62.300 -0.181 0.000 1.032 445 V CB -0.445 31.170 31.823 -0.346 0.000 1.009 445 V HN 0.816 nan 8.190 nan 0.000 0.477 446 G N 4.287 113.101 108.800 0.023 0.000 2.803 446 G HA2 0.083 4.043 3.960 -0.000 0.000 0.177 446 G HA3 0.083 4.043 3.960 -0.000 0.000 0.177 446 G C 0.696 175.722 174.900 0.210 0.000 1.629 446 G CA -0.478 44.687 45.100 0.108 0.000 1.077 446 G HN 0.632 nan 8.290 nan 0.000 0.556 447 K N 0.428 120.973 120.400 0.242 0.000 2.591 447 K HA 0.062 4.382 4.320 -0.000 0.000 0.197 447 K C 1.836 178.673 176.600 0.396 0.000 1.026 447 K CA -0.190 56.406 56.287 0.515 0.000 1.127 447 K CB 0.167 32.897 32.500 0.384 0.000 0.871 447 K HN 0.114 nan 8.250 nan 0.000 0.507 448 K N 0.728 121.257 120.400 0.215 0.000 2.365 448 K HA -0.052 4.268 4.320 -0.000 0.000 0.199 448 K C 1.361 178.002 176.600 0.069 0.000 1.045 448 K CA 0.582 56.939 56.287 0.117 0.000 0.962 448 K CB 0.106 32.630 32.500 0.040 0.000 0.759 448 K HN 0.142 nan 8.250 nan 0.000 0.469 449 L N -0.032 121.217 121.223 0.044 0.000 2.599 449 L HA -0.048 4.292 4.340 -0.000 0.000 0.230 449 L C 1.821 178.628 176.870 -0.106 0.000 1.141 449 L CA 0.919 55.646 54.840 -0.189 0.000 0.877 449 L CB -0.290 41.596 42.059 -0.288 0.000 1.009 449 L HN 0.196 nan 8.230 nan 0.000 0.447 450 H N -1.093 117.918 119.070 -0.097 0.000 2.439 450 H HA 0.066 4.622 4.556 -0.000 0.000 0.299 450 H C 1.889 177.213 175.328 -0.007 0.000 1.033 450 H CA 1.109 57.050 56.048 -0.179 0.000 1.348 450 H CB 0.386 30.064 29.762 -0.139 0.000 1.449 450 H HN 0.338 nan 8.280 nan 0.000 0.544 451 E N -0.289 119.917 120.200 0.009 0.000 2.265 451 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 451 E C 1.277 177.870 176.600 -0.011 0.000 0.996 451 E CA 0.983 57.366 56.400 -0.029 0.000 0.832 451 E CB -0.162 29.575 29.700 0.061 0.000 0.756 451 E HN 0.715 nan 8.360 nan 0.000 0.491 452 Y N 0.857 121.086 120.300 -0.119 0.000 2.509 452 Y HA -0.073 4.477 4.550 -0.000 0.000 0.293 452 Y C 1.762 177.611 175.900 -0.085 0.000 1.133 452 Y CA 1.130 59.181 58.100 -0.083 0.000 1.283 452 Y CB 0.039 38.452 38.460 -0.079 0.000 1.001 452 Y HN -0.069 nan 8.280 nan 0.000 0.555 453 N N -0.375 118.202 118.700 -0.205 0.000 2.305 453 N HA -0.091 4.649 4.740 -0.000 0.000 0.179 453 N C 1.548 176.936 175.510 -0.204 0.000 1.019 453 N CA 1.781 54.640 53.050 -0.318 0.000 0.869 453 N CB -0.175 38.137 38.487 -0.292 0.000 1.000 453 N HN 0.266 nan 8.380 nan 0.000 0.431 454 T N 0.085 114.498 114.554 -0.235 0.000 2.904 454 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 454 T C 1.640 176.289 174.700 -0.085 0.000 1.059 454 T CA 0.933 62.947 62.100 -0.142 0.000 1.137 454 T CB -0.241 68.536 68.868 -0.151 0.000 0.879 454 T HN 0.294 nan 8.240 nan 0.000 0.467 455 Q N -0.018 119.725 119.800 -0.095 0.000 2.124 455 Q HA -0.041 4.298 4.340 -0.000 0.000 0.202 455 Q C 1.934 177.877 176.000 -0.094 0.000 0.977 455 Q CA 1.169 56.924 55.803 -0.080 0.000 0.850 455 Q CB -0.384 28.313 28.738 -0.068 0.000 0.901 455 Q HN 0.530 nan 8.270 nan 0.000 0.429 456 F N 1.373 121.151 119.950 -0.286 0.000 2.154 456 F HA -0.277 4.250 4.527 -0.000 0.000 0.301 456 F C 2.028 177.711 175.800 -0.195 0.000 1.087 456 F CA 1.469 59.285 58.000 -0.306 0.000 1.274 456 F CB 0.209 38.939 39.000 -0.450 0.000 1.009 456 F HN 0.019 nan 8.300 nan 0.000 0.485 457 Q N 0.198 119.995 119.800 -0.005 0.000 2.245 457 Q HA -0.119 4.221 4.340 -0.000 0.000 0.201 457 Q C 1.961 177.908 176.000 -0.089 0.000 0.955 457 Q CA 1.091 56.871 55.803 -0.038 0.000 0.870 457 Q CB -0.337 28.411 28.738 0.017 0.000 0.945 457 Q HN 0.542 nan 8.270 nan 0.000 0.461 458 E N 0.253 120.398 120.200 -0.092 0.000 2.401 458 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 458 E C 0.985 177.525 176.600 -0.101 0.000 1.023 458 E CA 0.975 57.327 56.400 -0.079 0.000 0.859 458 E CB 0.248 29.907 29.700 -0.067 0.000 0.780 458 E HN 0.320 nan 8.360 nan 0.000 0.523 459 K N -1.825 118.472 120.400 -0.171 0.000 2.462 459 K HA 0.142 4.462 4.320 -0.000 0.000 0.201 459 K C 2.050 178.532 176.600 -0.198 0.000 1.268 459 K CA 0.359 56.537 56.287 -0.181 0.000 0.933 459 K CB -0.052 32.309 32.500 -0.231 0.000 1.162 459 K HN -0.122 nan 8.250 nan 0.000 0.527 460 S N 1.515 117.025 115.700 -0.318 0.000 2.382 460 S HA -0.120 4.349 4.470 -0.000 0.000 0.228 460 S C 2.169 176.739 174.600 -0.051 0.000 1.027 460 S CA 1.039 59.081 58.200 -0.263 0.000 0.991 460 S CB -0.160 62.876 63.200 -0.272 0.000 0.823 460 S HN 0.318 nan 8.310 nan 0.000 0.469 461 R N 0.916 121.397 120.500 -0.032 0.000 2.127 461 R HA 0.127 4.467 4.340 -0.000 0.000 0.217 461 R C 2.075 178.393 176.300 0.031 0.000 1.074 461 R CA 1.367 57.477 56.100 0.017 0.000 0.991 461 R CB -0.648 29.655 30.300 0.005 0.000 0.895 461 R HN 0.581 nan 8.270 nan 0.000 0.450 462 E N -0.514 119.689 120.200 0.006 0.000 2.268 462 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 462 E C 1.482 178.106 176.600 0.039 0.000 0.995 462 E CA 0.704 57.109 56.400 0.009 0.000 0.836 462 E CB -0.121 29.569 29.700 -0.017 0.000 0.763 462 E HN 0.355 nan 8.360 nan 0.000 0.491 463 Y N 1.833 122.088 120.300 -0.076 0.000 2.092 463 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 463 Y C 1.710 177.608 175.900 -0.003 0.000 1.126 463 Y CA 2.250 60.308 58.100 -0.070 0.000 1.111 463 Y CB -0.286 38.093 38.460 -0.135 0.000 0.987 463 Y HN 0.031 nan 8.280 nan 0.000 0.489 464 D N 0.009 120.492 120.400 0.140 0.000 2.133 464 D HA -0.214 4.426 4.640 -0.000 0.000 0.192 464 D C 2.213 178.542 176.300 0.048 0.000 1.001 464 D CA 1.715 55.769 54.000 0.092 0.000 0.844 464 D CB -0.357 40.515 40.800 0.119 0.000 0.944 464 D HN 0.338 nan 8.370 nan 0.000 0.447 465 R N -0.281 120.238 120.500 0.033 0.000 2.148 465 R HA 0.057 4.397 4.340 -0.000 0.000 0.223 465 R C 2.325 178.631 176.300 0.009 0.000 1.088 465 R CA 0.200 56.313 56.100 0.022 0.000 0.985 465 R CB -0.290 30.020 30.300 0.017 0.000 0.880 465 R HN 0.241 nan 8.270 nan 0.000 0.451 466 L N -0.503 120.711 121.223 -0.015 0.000 2.313 466 L HA -0.107 4.233 4.340 -0.000 0.000 0.214 466 L C 1.930 178.796 176.870 -0.006 0.000 1.119 466 L CA 0.870 55.697 54.840 -0.020 0.000 0.809 466 L CB -0.111 41.920 42.059 -0.047 0.000 0.933 466 L HN 0.149 nan 8.230 nan 0.000 0.449 467 Y N -0.241 119.918 120.300 -0.235 0.000 2.243 467 Y HA -0.241 4.309 4.550 -0.000 0.000 0.293 467 Y C 2.546 178.439 175.900 -0.013 0.000 1.124 467 Y CA 1.413 59.368 58.100 -0.242 0.000 1.159 467 Y CB 0.381 38.561 38.460 -0.466 0.000 1.008 467 Y HN 0.159 nan 8.280 nan 0.000 0.527 468 E N 0.666 120.870 120.200 0.008 0.000 2.106 468 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 468 E C 2.063 178.646 176.600 -0.028 0.000 0.984 468 E CA 1.345 57.730 56.400 -0.026 0.000 0.806 468 E CB -0.243 29.469 29.700 0.020 0.000 0.750 468 E HN 0.379 nan 8.360 nan 0.000 0.458 469 E N -0.599 119.602 120.200 0.003 0.000 2.085 469 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 469 E C 1.956 178.572 176.600 0.026 0.000 0.994 469 E CA 1.290 57.697 56.400 0.012 0.000 0.801 469 E CB -0.378 29.337 29.700 0.025 0.000 0.743 469 E HN 0.450 nan 8.360 nan 0.000 0.453 470 Y N 1.272 121.511 120.300 -0.102 0.000 2.145 470 Y HA -0.233 4.317 4.550 -0.000 0.000 0.286 470 Y C 2.477 178.331 175.900 -0.077 0.000 1.145 470 Y CA 2.446 60.496 58.100 -0.083 0.000 1.148 470 Y CB -0.450 37.887 38.460 -0.206 0.000 0.981 470 Y HN -0.015 nan 8.280 nan 0.000 0.507 471 T N 0.909 115.420 114.554 -0.073 0.000 2.737 471 T HA -0.176 4.174 4.350 -0.000 0.000 0.265 471 T C 1.905 176.525 174.700 -0.134 0.000 1.038 471 T CA 1.491 63.509 62.100 -0.137 0.000 1.144 471 T CB -0.355 68.400 68.868 -0.189 0.000 0.866 471 T HN 0.335 nan 8.240 nan 0.000 0.434 472 R N 0.919 121.359 120.500 -0.100 0.000 2.097 472 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 472 R C 2.286 178.510 176.300 -0.126 0.000 1.135 472 R CA 2.184 58.231 56.100 -0.089 0.000 0.934 472 R CB -0.847 29.420 30.300 -0.056 0.000 0.846 472 R HN 0.309 nan 8.270 nan 0.000 0.431 473 T N 0.075 114.551 114.554 -0.130 0.000 2.897 473 T HA -0.156 4.194 4.350 -0.000 0.000 0.271 473 T C 1.839 176.339 174.700 -0.333 0.000 1.084 473 T CA 1.465 63.467 62.100 -0.163 0.000 1.123 473 T CB -0.267 68.558 68.868 -0.073 0.000 0.865 473 T HN 0.299 nan 8.240 nan 0.000 0.496 474 S N 0.779 116.217 115.700 -0.437 0.000 2.357 474 S HA -0.122 4.348 4.470 -0.000 0.000 0.221 474 S C 2.195 176.581 174.600 -0.356 0.000 1.031 474 S CA 1.082 58.914 58.200 -0.613 0.000 0.982 474 S CB -0.215 62.676 63.200 -0.516 0.000 0.853 474 S HN 0.562 nan 8.310 nan 0.000 0.458 475 Q N 0.355 120.019 119.800 -0.228 0.000 2.050 475 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 475 Q C 2.163 178.079 176.000 -0.139 0.000 0.980 475 Q CA 1.691 57.403 55.803 -0.152 0.000 0.840 475 Q CB -0.298 28.376 28.738 -0.106 0.000 0.898 475 Q HN 0.537 nan 8.270 nan 0.000 0.424 476 E N 0.975 121.092 120.200 -0.138 0.000 2.113 476 E HA -0.251 4.099 4.350 -0.000 0.000 0.210 476 E C 1.695 178.224 176.600 -0.119 0.000 1.040 476 E CA 1.676 58.009 56.400 -0.113 0.000 0.847 476 E CB -0.272 29.361 29.700 -0.111 0.000 0.755 476 E HN 0.328 nan 8.360 nan 0.000 0.459 477 I N -0.224 120.241 120.570 -0.174 0.000 2.127 477 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 477 I C 2.534 178.575 176.117 -0.127 0.000 1.075 477 I CA 1.479 62.679 61.300 -0.168 0.000 1.334 477 I CB -0.211 37.629 38.000 -0.267 0.000 1.040 477 I HN 0.215 nan 8.210 nan 0.000 0.405 478 Q N 0.128 119.844 119.800 -0.140 0.000 2.224 478 Q HA -0.141 4.199 4.340 -0.000 0.000 0.203 478 Q C 2.151 178.110 176.000 -0.069 0.000 0.970 478 Q CA 1.498 57.241 55.803 -0.100 0.000 0.865 478 Q CB -0.088 28.588 28.738 -0.103 0.000 0.922 478 Q HN 0.429 nan 8.270 nan 0.000 0.445 479 M N -0.419 119.139 119.600 -0.070 0.000 2.065 479 M HA -0.234 4.246 4.480 -0.000 0.000 0.259 479 M C 1.860 178.139 176.300 -0.034 0.000 1.069 479 M CA 1.741 57.011 55.300 -0.051 0.000 1.110 479 M CB -0.192 32.377 32.600 -0.052 0.000 1.328 479 M HN 0.046 nan 8.290 nan 0.000 0.405 480 K N -0.531 119.850 120.400 -0.033 0.000 2.103 480 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 480 K C 2.080 178.686 176.600 0.011 0.000 1.048 480 K CA 1.268 57.552 56.287 -0.004 0.000 0.930 480 K CB -0.226 32.266 32.500 -0.014 0.000 0.716 480 K HN 0.257 nan 8.250 nan 0.000 0.444 481 R N 0.590 121.082 120.500 -0.014 0.000 2.093 481 R HA -0.075 4.265 4.340 -0.000 0.000 0.224 481 R C 1.955 178.257 176.300 0.004 0.000 1.101 481 R CA 1.766 57.861 56.100 -0.007 0.000 0.979 481 R CB -0.030 30.252 30.300 -0.030 0.000 0.877 481 R HN 0.265 nan 8.270 nan 0.000 0.441 482 T N -1.601 112.947 114.554 -0.009 0.000 3.023 482 T HA 0.109 4.459 4.350 -0.000 0.000 0.266 482 T C 1.888 176.583 174.700 -0.007 0.000 1.093 482 T CA 0.680 62.773 62.100 -0.011 0.000 1.129 482 T CB 0.012 68.864 68.868 -0.025 0.000 0.899 482 T HN 0.254 nan 8.240 nan 0.000 0.491 483 A N 1.588 124.409 122.820 0.001 0.000 1.930 483 A HA 0.132 4.452 4.320 -0.000 0.000 0.217 483 A C 2.275 179.912 177.584 0.089 0.000 1.175 483 A CA 0.949 52.983 52.037 -0.006 0.000 0.627 483 A CB -0.755 18.256 19.000 0.019 0.000 0.815 483 A HN 0.545 nan 8.150 nan 0.000 0.443 484 I N -0.613 120.053 120.570 0.160 0.000 2.286 484 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 484 I C 2.424 178.644 176.117 0.172 0.000 1.104 484 I CA 1.400 62.843 61.300 0.239 0.000 1.397 484 I CB -0.357 37.720 38.000 0.128 0.000 1.072 484 I HN 0.383 nan 8.210 nan 0.000 0.417 485 E N 1.013 121.263 120.200 0.084 0.000 2.077 485 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 485 E C 2.349 178.979 176.600 0.049 0.000 0.989 485 E CA 1.312 57.745 56.400 0.055 0.000 0.800 485 E CB -0.221 29.493 29.700 0.023 0.000 0.746 485 E HN 0.508 nan 8.360 nan 0.000 0.452 486 A N 0.939 123.768 122.820 0.014 0.000 1.873 486 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 486 A C 1.943 179.521 177.584 -0.011 0.000 1.193 486 A CA 1.450 53.460 52.037 -0.045 0.000 0.629 486 A CB -0.942 17.977 19.000 -0.135 0.000 0.826 486 A HN 0.201 nan 8.150 nan 0.000 0.447 487 F N 0.978 120.933 119.950 0.009 0.000 2.065 487 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 487 F C 2.350 178.165 175.800 0.026 0.000 1.112 487 F CA 1.882 59.894 58.000 0.020 0.000 1.212 487 F CB -0.690 38.316 39.000 0.010 0.000 0.975 487 F HN 0.257 nan 8.300 nan 0.000 0.476 488 N N 0.349 119.180 118.700 0.219 0.000 2.000 488 N HA -0.224 4.516 4.740 -0.000 0.000 0.198 488 N C 1.865 177.432 175.510 0.095 0.000 1.057 488 N CA 1.709 54.835 53.050 0.126 0.000 0.858 488 N CB -0.954 37.580 38.487 0.079 0.000 1.057 488 N HN 0.184 nan 8.380 nan 0.000 0.423 489 E N -0.082 120.155 120.200 0.061 0.000 2.219 489 E HA -0.093 4.257 4.350 -0.000 0.000 0.198 489 E C 1.736 178.353 176.600 0.029 0.000 0.998 489 E CA 1.159 57.576 56.400 0.029 0.000 0.818 489 E CB -0.265 29.437 29.700 0.003 0.000 0.741 489 E HN 0.377 nan 8.360 nan 0.000 0.477 490 T N -0.052 114.544 114.554 0.070 0.000 2.698 490 T HA -0.075 4.275 4.350 -0.000 0.000 0.260 490 T C 1.879 176.705 174.700 0.210 0.000 1.044 490 T CA 1.189 63.352 62.100 0.104 0.000 1.149 490 T CB -0.275 68.689 68.868 0.160 0.000 0.864 490 T HN 0.103 nan 8.240 nan 0.000 0.419 491 I N 1.191 121.905 120.570 0.240 0.000 2.113 491 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 491 I C 2.592 178.804 176.117 0.159 0.000 1.064 491 I CA 1.548 62.981 61.300 0.223 0.000 1.320 491 I CB -0.346 37.741 38.000 0.144 0.000 1.028 491 I HN 0.187 nan 8.210 nan 0.000 0.406 492 K N 0.933 121.389 120.400 0.092 0.000 2.173 492 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 492 K C 2.020 178.632 176.600 0.019 0.000 1.046 492 K CA 1.630 57.946 56.287 0.047 0.000 0.929 492 K CB -0.135 32.380 32.500 0.025 0.000 0.720 492 K HN 0.332 nan 8.250 nan 0.000 0.453 493 I N -0.467 120.094 120.570 -0.017 0.000 2.584 493 I HA -0.145 4.025 4.170 -0.000 0.000 0.255 493 I C 1.331 177.354 176.117 -0.156 0.000 1.145 493 I CA 0.632 61.851 61.300 -0.136 0.000 1.462 493 I CB 0.068 37.910 38.000 -0.262 0.000 1.102 493 I HN 0.093 nan 8.210 nan 0.000 0.433 494 F N 0.883 120.832 119.950 -0.001 0.000 2.661 494 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 494 F C 2.290 178.082 175.800 -0.013 0.000 1.137 494 F CA 0.422 58.419 58.000 -0.006 0.000 1.454 494 F CB 0.063 39.060 39.000 -0.005 0.000 1.103 494 F HN 0.074 nan 8.300 nan 0.000 0.577 495 E N 0.394 120.676 120.200 0.137 0.000 2.060 495 E HA -0.138 4.212 4.350 -0.000 0.000 0.189 495 E C 1.655 178.281 176.600 0.044 0.000 0.974 495 E CA 0.784 57.230 56.400 0.077 0.000 0.808 495 E CB -0.623 29.109 29.700 0.053 0.000 0.768 495 E HN 0.500 nan 8.360 nan 0.000 0.453 496 E N 0.781 120.990 120.200 0.013 0.000 2.393 496 E HA -0.230 4.120 4.350 -0.000 0.000 0.201 496 E C 1.964 178.549 176.600 -0.025 0.000 1.025 496 E CA 0.975 57.365 56.400 -0.018 0.000 0.856 496 E CB 0.015 29.690 29.700 -0.043 0.000 0.771 496 E HN 0.113 nan 8.360 nan 0.000 0.526 497 Q N -0.050 119.752 119.800 0.003 0.000 2.274 497 Q HA -0.067 4.273 4.340 -0.000 0.000 0.198 497 Q C 2.273 178.304 176.000 0.052 0.000 0.955 497 Q CA 1.408 57.219 55.803 0.014 0.000 0.859 497 Q CB -0.210 28.548 28.738 0.033 0.000 0.956 497 Q HN 0.456 nan 8.270 nan 0.000 0.516 498 C N 0.330 119.682 119.300 0.087 0.000 2.437 498 C HA 0.058 4.518 4.460 -0.000 0.000 0.283 498 C C 1.890 176.955 174.990 0.125 0.000 1.424 498 C CA 0.306 59.399 59.018 0.125 0.000 1.782 498 C CB -0.991 26.801 27.740 0.086 0.000 1.833 498 C HN 0.461 nan 8.230 nan 0.000 0.532 499 Q N 0.704 120.545 119.800 0.069 0.000 2.360 499 Q HA 0.031 4.371 4.340 -0.000 0.000 0.202 499 Q C 1.793 177.792 176.000 -0.002 0.000 0.915 499 Q CA 0.991 56.823 55.803 0.047 0.000 0.943 499 Q CB 0.168 28.925 28.738 0.032 0.000 1.064 499 Q HN 0.771 nan 8.270 nan 0.000 0.511 500 T N 0.941 115.477 114.554 -0.031 0.000 2.939 500 T HA -0.113 4.237 4.350 -0.000 0.000 0.254 500 T C 1.249 175.905 174.700 -0.073 0.000 1.041 500 T CA 0.617 62.632 62.100 -0.141 0.000 1.142 500 T CB -0.002 68.766 68.868 -0.166 0.000 0.874 500 T HN 0.401 nan 8.240 nan 0.000 0.452 501 Q N 1.214 121.038 119.800 0.040 0.000 2.404 501 Q HA 0.208 4.548 4.340 -0.000 0.000 0.272 501 Q C 0.510 176.579 176.000 0.115 0.000 0.939 501 Q CA 0.038 55.908 55.803 0.112 0.000 0.945 501 Q CB 0.135 28.947 28.738 0.124 0.000 1.195 501 Q HN 0.259 nan 8.270 nan 0.000 0.415 502 E N 1.809 122.074 120.200 0.109 0.000 2.799 502 E HA 0.065 4.415 4.350 -0.000 0.000 0.298 502 E C 1.454 178.137 176.600 0.137 0.000 0.805 502 E CA 0.375 56.835 56.400 0.099 0.000 1.265 502 E CB -0.222 29.526 29.700 0.079 0.000 2.052 502 E HN 0.443 nan 8.360 nan 0.000 0.541 503 R N 0.116 120.717 120.500 0.168 0.000 2.377 503 R HA -0.062 4.278 4.340 -0.000 0.000 0.207 503 R C 1.627 178.066 176.300 0.231 0.000 1.075 503 R CA 0.842 57.045 56.100 0.172 0.000 1.035 503 R CB -0.262 30.138 30.300 0.167 0.000 0.857 503 R HN 0.200 nan 8.270 nan 0.000 0.475 504 Y N -0.162 120.159 120.300 0.036 0.000 2.503 504 Y HA 0.060 4.610 4.550 -0.000 0.000 0.277 504 Y C 2.514 178.507 175.900 0.156 0.000 1.102 504 Y CA 0.591 58.730 58.100 0.066 0.000 1.261 504 Y CB 0.416 38.916 38.460 0.068 0.000 1.096 504 Y HN 0.118 nan 8.280 nan 0.000 0.546 505 S N -1.005 114.869 115.700 0.290 0.000 2.483 505 S HA -0.004 4.466 4.470 -0.000 0.000 0.221 505 S C 1.885 176.650 174.600 0.274 0.000 1.030 505 S CA 0.103 58.474 58.200 0.286 0.000 0.925 505 S CB -0.079 63.210 63.200 0.149 0.000 0.795 505 S HN 0.225 nan 8.310 nan 0.000 0.511 506 K N 1.306 121.789 120.400 0.138 0.000 2.209 506 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 506 K C 0.922 177.527 176.600 0.009 0.000 1.048 506 K CA 0.975 57.302 56.287 0.067 0.000 0.940 506 K CB -0.170 32.349 32.500 0.031 0.000 0.729 506 K HN 0.486 nan 8.250 nan 0.000 0.451 507 E N -0.414 119.721 120.200 -0.108 0.000 2.385 507 E HA -0.134 4.216 4.350 -0.000 0.000 0.201 507 E C -0.291 175.853 176.600 -0.760 0.000 1.250 507 E CA 0.397 56.552 56.400 -0.409 0.000 1.104 507 E CB 0.089 29.471 29.700 -0.531 0.000 1.174 507 E HN 0.395 nan 8.360 nan 0.000 0.461 508 Y N -2.203 118.085 120.300 -0.020 0.000 2.689 508 Y HA 0.206 4.756 4.550 -0.000 0.000 0.265 508 Y C 0.748 176.637 175.900 -0.018 0.000 1.175 508 Y CA -0.644 57.445 58.100 -0.019 0.000 1.120 508 Y CB 0.335 38.786 38.460 -0.015 0.000 1.356 508 Y HN 0.011 nan 8.280 nan 0.000 0.505 522 Q N 2.192 121.978 119.800 -0.025 0.000 2.378 522 Q HA 0.020 4.360 4.340 -0.000 0.000 0.205 522 Q C 0.810 176.795 176.000 -0.025 0.000 0.954 522 Q CA 1.021 56.807 55.803 -0.027 0.000 0.901 522 Q CB -0.405 28.327 28.738 -0.012 0.000 0.981 522 Q HN 0.509 nan 8.270 nan 0.000 0.483 523 R N 1.955 122.447 120.500 -0.014 0.000 4.806 523 R HA 0.129 4.469 4.340 -0.000 0.000 0.194 523 R C -0.076 176.226 176.300 0.003 0.000 2.211 523 R CA 0.049 56.150 56.100 0.002 0.000 1.801 523 R CB -0.387 29.921 30.300 0.012 0.000 1.251 523 R HN 0.168 nan 8.270 nan 0.000 0.747 524 I N 0.968 121.528 120.570 -0.016 0.000 2.270 524 I HA 0.037 4.207 4.170 -0.000 0.000 0.294 524 I C 0.691 176.819 176.117 0.019 0.000 1.164 524 I CA 0.572 61.865 61.300 -0.011 0.000 1.680 524 I CB -0.836 37.133 38.000 -0.053 0.000 1.494 524 I HN 0.463 nan 8.210 nan 0.000 0.767 525 M N 2.301 121.934 119.600 0.055 0.000 3.184 525 M HA 0.072 4.552 4.480 -0.000 0.000 0.187 525 M C 1.796 178.171 176.300 0.125 0.000 1.866 525 M CA 0.288 55.631 55.300 0.073 0.000 1.505 525 M CB 0.123 32.764 32.600 0.068 0.000 1.032 525 M HN 0.391 nan 8.290 nan 0.000 0.597 526 H N 0.968 120.072 119.070 0.057 0.000 2.518 526 H HA -0.095 4.461 4.556 -0.000 0.000 0.292 526 H C 1.734 177.102 175.328 0.067 0.000 1.068 526 H CA 2.165 58.248 56.048 0.058 0.000 1.275 526 H CB -0.051 29.731 29.762 0.033 0.000 1.375 526 H HN 0.459 nan 8.280 nan 0.000 0.563 527 N N -0.408 118.405 118.700 0.188 0.000 2.043 527 N HA -0.264 4.476 4.740 -0.000 0.000 0.193 527 N C 1.817 177.402 175.510 0.125 0.000 1.037 527 N CA 1.665 54.803 53.050 0.148 0.000 0.851 527 N CB -0.311 38.255 38.487 0.130 0.000 1.027 527 N HN 0.514 nan 8.380 nan 0.000 0.422 528 Y N 1.611 121.915 120.300 0.005 0.000 2.293 528 Y HA -0.128 4.422 4.550 -0.000 0.000 0.291 528 Y C 1.530 177.399 175.900 -0.052 0.000 1.137 528 Y CA 1.684 59.778 58.100 -0.010 0.000 1.202 528 Y CB -0.286 38.173 38.460 -0.002 0.000 0.990 528 Y HN 0.098 nan 8.280 nan 0.000 0.537 529 D N 0.239 120.632 120.400 -0.012 0.000 2.178 529 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 529 D C 2.025 178.190 176.300 -0.225 0.000 0.980 529 D CA 1.576 55.471 54.000 -0.174 0.000 0.842 529 D CB -0.141 40.452 40.800 -0.344 0.000 0.948 529 D HN 0.348 nan 8.370 nan 0.000 0.472 530 K N 0.486 120.788 120.400 -0.163 0.000 2.313 530 K HA 0.020 4.340 4.320 -0.000 0.000 0.197 530 K C 1.899 178.428 176.600 -0.118 0.000 1.061 530 K CA -0.028 56.200 56.287 -0.098 0.000 0.980 530 K CB -0.177 32.338 32.500 0.026 0.000 0.888 530 K HN 0.090 nan 8.250 nan 0.000 0.502 531 L N 2.605 123.759 121.223 -0.115 0.000 2.129 531 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 531 L C 1.819 178.570 176.870 -0.197 0.000 1.087 531 L CA 1.880 56.646 54.840 -0.124 0.000 0.757 531 L CB -0.380 41.645 42.059 -0.055 0.000 0.896 531 L HN 0.129 nan 8.230 nan 0.000 0.434 532 K N -1.557 118.688 120.400 -0.259 0.000 2.076 532 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 532 K C 2.252 178.742 176.600 -0.182 0.000 1.051 532 K CA 1.217 57.360 56.287 -0.239 0.000 0.949 532 K CB -0.280 32.045 32.500 -0.292 0.000 0.726 532 K HN 0.262 nan 8.250 nan 0.000 0.443 533 S N 0.640 116.241 115.700 -0.165 0.000 2.447 533 S HA -0.091 4.379 4.470 -0.000 0.000 0.233 533 S C 1.932 176.453 174.600 -0.132 0.000 1.006 533 S CA 1.026 59.150 58.200 -0.126 0.000 0.957 533 S CB -0.006 63.136 63.200 -0.096 0.000 0.773 533 S HN 0.137 nan 8.310 nan 0.000 0.507 534 R N 1.286 121.680 120.500 -0.178 0.000 2.062 534 R HA 0.222 4.562 4.340 -0.000 0.000 0.226 534 R C 1.999 178.145 176.300 -0.256 0.000 1.125 534 R CA 1.398 57.361 56.100 -0.229 0.000 0.966 534 R CB -0.772 29.331 30.300 -0.329 0.000 0.861 534 R HN 0.447 nan 8.270 nan 0.000 0.433 535 I N 0.487 120.892 120.570 -0.275 0.000 2.185 535 I HA -0.379 3.791 4.170 -0.000 0.000 0.246 535 I C 2.082 178.120 176.117 -0.131 0.000 1.088 535 I CA 1.711 62.892 61.300 -0.200 0.000 1.347 535 I CB -0.411 37.507 38.000 -0.138 0.000 1.041 535 I HN 0.201 nan 8.210 nan 0.000 0.415 536 S N 0.232 115.860 115.700 -0.120 0.000 2.369 536 S HA -0.272 4.198 4.470 -0.000 0.000 0.225 536 S C 1.882 176.427 174.600 -0.091 0.000 1.043 536 S CA 1.681 59.825 58.200 -0.095 0.000 1.074 536 S CB -0.378 62.771 63.200 -0.085 0.000 0.962 536 S HN 0.483 nan 8.310 nan 0.000 0.433 537 E N 0.212 120.357 120.200 -0.092 0.000 2.204 537 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 537 E C 1.916 178.479 176.600 -0.061 0.000 0.990 537 E CA 0.906 57.263 56.400 -0.071 0.000 0.821 537 E CB -0.229 29.434 29.700 -0.062 0.000 0.750 537 E HN 0.562 nan 8.360 nan 0.000 0.477 538 I N 0.459 120.988 120.570 -0.068 0.000 2.296 538 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 538 I C 2.352 178.380 176.117 -0.148 0.000 1.087 538 I CA 0.699 61.985 61.300 -0.023 0.000 1.393 538 I CB -0.289 37.741 38.000 0.050 0.000 1.093 538 I HN 0.041 nan 8.210 nan 0.000 0.421 539 I N 1.293 121.789 120.570 -0.123 0.000 2.335 539 I HA -0.291 3.879 4.170 -0.000 0.000 0.251 539 I C 1.751 177.757 176.117 -0.185 0.000 1.129 539 I CA 1.441 62.653 61.300 -0.148 0.000 1.402 539 I CB -0.527 37.417 38.000 -0.093 0.000 1.069 539 I HN 0.308 nan 8.210 nan 0.000 0.424 540 D N 0.058 120.365 120.400 -0.154 0.000 2.289 540 D HA -0.034 4.606 4.640 -0.000 0.000 0.207 540 D C 2.291 178.487 176.300 -0.173 0.000 0.966 540 D CA 0.682 54.599 54.000 -0.138 0.000 0.868 540 D CB 0.256 41.001 40.800 -0.092 0.000 0.943 540 D HN 0.197 nan 8.370 nan 0.000 0.514 541 S N 0.626 116.190 115.700 -0.227 0.000 2.345 541 S HA -0.116 4.354 4.470 -0.000 0.000 0.219 541 S C 1.929 176.196 174.600 -0.555 0.000 1.031 541 S CA 0.575 58.618 58.200 -0.262 0.000 0.984 541 S CB 0.167 63.307 63.200 -0.101 0.000 0.874 541 S HN 0.222 nan 8.310 nan 0.000 0.451 542 R N 1.306 121.219 120.500 -0.977 0.000 2.081 542 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 542 R C 2.504 178.568 176.300 -0.393 0.000 1.131 542 R CA 1.200 56.727 56.100 -0.955 0.000 0.960 542 R CB -0.192 29.619 30.300 -0.816 0.000 0.856 542 R HN 0.233 nan 8.270 nan 0.000 0.436 543 R N 0.387 120.717 120.500 -0.283 0.000 2.083 543 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 543 R C 2.363 178.586 176.300 -0.128 0.000 1.137 543 R CA 1.915 57.917 56.100 -0.163 0.000 0.951 543 R CB -0.172 30.050 30.300 -0.129 0.000 0.851 543 R HN 0.224 nan 8.270 nan 0.000 0.434 544 R N 0.050 120.471 120.500 -0.132 0.000 2.091 544 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 544 R C 2.360 178.622 176.300 -0.063 0.000 1.136 544 R CA 1.437 57.488 56.100 -0.082 0.000 0.959 544 R CB -0.412 29.849 30.300 -0.065 0.000 0.856 544 R HN 0.155 nan 8.270 nan 0.000 0.437 545 L N 1.495 122.669 121.223 -0.081 0.000 1.989 545 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 545 L C 1.807 178.660 176.870 -0.030 0.000 1.071 545 L CA 1.893 56.719 54.840 -0.023 0.000 0.749 545 L CB -0.534 41.538 42.059 0.022 0.000 0.890 545 L HN 0.146 nan 8.230 nan 0.000 0.431 546 E N -0.628 119.537 120.200 -0.058 0.000 2.065 546 E HA -0.284 4.066 4.350 -0.000 0.000 0.201 546 E C 2.022 178.603 176.600 -0.031 0.000 1.016 546 E CA 1.943 58.317 56.400 -0.042 0.000 0.818 546 E CB -0.196 29.471 29.700 -0.056 0.000 0.749 546 E HN 0.716 nan 8.360 nan 0.000 0.453 547 E N 0.471 120.649 120.200 -0.035 0.000 2.150 547 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 547 E C 1.269 177.857 176.600 -0.019 0.000 0.985 547 E CA 1.096 57.480 56.400 -0.026 0.000 0.814 547 E CB -0.115 29.568 29.700 -0.028 0.000 0.752 547 E HN 0.243 nan 8.360 nan 0.000 0.466 548 D N 1.102 121.490 120.400 -0.019 0.000 2.218 548 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 548 D C 1.976 178.268 176.300 -0.014 0.000 0.976 548 D CA 0.560 54.552 54.000 -0.013 0.000 0.853 548 D CB -0.069 40.726 40.800 -0.008 0.000 0.939 548 D HN 0.172 nan 8.370 nan 0.000 0.481 549 L N 0.823 122.037 121.223 -0.016 0.000 2.023 549 L HA -0.061 4.279 4.340 -0.000 0.000 0.205 549 L C 1.906 178.765 176.870 -0.018 0.000 1.073 549 L CA 1.736 56.564 54.840 -0.020 0.000 0.745 549 L CB -0.250 41.798 42.059 -0.018 0.000 0.900 549 L HN -0.285 nan 8.230 nan 0.000 0.435 550 K N -0.383 120.009 120.400 -0.012 0.000 2.365 550 K HA -0.132 4.188 4.320 -0.000 0.000 0.199 550 K C 2.031 178.632 176.600 0.002 0.000 1.045 550 K CA 0.813 57.097 56.287 -0.004 0.000 0.962 550 K CB -0.045 32.452 32.500 -0.004 0.000 0.759 550 K HN 0.127 nan 8.250 nan 0.000 0.469 551 K N 0.445 120.844 120.400 -0.003 0.000 2.025 551 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 551 K C 1.924 178.528 176.600 0.006 0.000 1.049 551 K CA 1.459 57.746 56.287 0.001 0.000 0.933 551 K CB -0.006 32.491 32.500 -0.004 0.000 0.714 551 K HN 0.103 nan 8.250 nan 0.000 0.438 552 Q N -0.672 119.127 119.800 -0.002 0.000 2.224 552 Q HA -0.074 4.266 4.340 -0.000 0.000 0.203 552 Q C 1.895 177.908 176.000 0.021 0.000 0.970 552 Q CA 1.267 57.068 55.803 -0.004 0.000 0.865 552 Q CB -0.009 28.709 28.738 -0.033 0.000 0.922 552 Q HN 0.414 nan 8.270 nan 0.000 0.445 553 A N 0.878 123.712 122.820 0.023 0.000 1.854 553 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 553 A C 2.309 179.948 177.584 0.090 0.000 1.192 553 A CA 1.500 53.578 52.037 0.069 0.000 0.611 553 A CB -0.756 18.268 19.000 0.039 0.000 0.832 553 A HN 0.376 nan 8.150 nan 0.000 0.442 554 A N -0.326 122.523 122.820 0.048 0.000 1.986 554 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 554 A C 1.947 179.555 177.584 0.039 0.000 1.171 554 A CA 2.361 54.420 52.037 0.036 0.000 0.640 554 A CB -0.484 18.528 19.000 0.020 0.000 0.811 554 A HN 0.594 nan 8.150 nan 0.000 0.451 555 E N -1.287 118.941 120.200 0.047 0.000 2.047 555 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 555 E C 1.805 178.452 176.600 0.079 0.000 0.987 555 E CA 1.451 57.880 56.400 0.048 0.000 0.799 555 E CB -0.537 29.185 29.700 0.038 0.000 0.752 555 E HN 0.608 nan 8.360 nan 0.000 0.449 556 Y N 1.401 121.669 120.300 -0.054 0.000 2.114 556 Y HA -0.199 4.351 4.550 -0.000 0.000 0.282 556 Y C 2.067 177.954 175.900 -0.021 0.000 1.165 556 Y CA 2.164 60.210 58.100 -0.090 0.000 1.148 556 Y CB -0.201 38.175 38.460 -0.140 0.000 0.972 556 Y HN -0.010 nan 8.280 nan 0.000 0.504 557 R N -0.395 120.091 120.500 -0.025 0.000 2.120 557 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 557 R C 2.133 178.402 176.300 -0.052 0.000 1.123 557 R CA 1.501 57.557 56.100 -0.073 0.000 0.975 557 R CB -0.300 29.998 30.300 -0.004 0.000 0.866 557 R HN 0.314 nan 8.270 nan 0.000 0.446 558 E N 1.070 121.260 120.200 -0.017 0.000 2.047 558 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 558 E C 1.795 178.393 176.600 -0.003 0.000 0.987 558 E CA 1.121 57.518 56.400 -0.006 0.000 0.799 558 E CB 0.007 29.711 29.700 0.007 0.000 0.752 558 E HN 0.112 nan 8.360 nan 0.000 0.449 559 I N 1.262 121.837 120.570 0.010 0.000 2.361 559 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 559 I C 1.899 178.060 176.117 0.075 0.000 1.133 559 I CA 1.338 62.672 61.300 0.056 0.000 1.413 559 I CB -1.203 36.864 38.000 0.111 0.000 1.073 559 I HN 0.211 nan 8.210 nan 0.000 0.424 560 D N 1.208 121.622 120.400 0.024 0.000 2.097 560 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 560 D C 2.226 178.502 176.300 -0.039 0.000 0.984 560 D CA 1.178 55.179 54.000 0.002 0.000 0.826 560 D CB 0.059 40.817 40.800 -0.070 0.000 0.973 560 D HN 0.233 nan 8.370 nan 0.000 0.460 561 K N 0.207 120.589 120.400 -0.031 0.000 1.987 561 K HA -0.192 4.128 4.320 -0.000 0.000 0.216 561 K C 2.044 178.631 176.600 -0.021 0.000 1.051 561 K CA 1.149 57.422 56.287 -0.023 0.000 0.942 561 K CB -0.008 32.482 32.500 -0.016 0.000 0.722 561 K HN -0.018 nan 8.250 nan 0.000 0.444 562 R N 0.174 120.664 120.500 -0.016 0.000 2.193 562 R HA -0.066 4.274 4.340 -0.000 0.000 0.229 562 R C 2.253 178.543 176.300 -0.017 0.000 1.110 562 R CA 1.082 57.174 56.100 -0.014 0.000 0.988 562 R CB -0.359 29.936 30.300 -0.009 0.000 0.871 562 R HN 0.480 nan 8.270 nan 0.000 0.458 563 M N 0.179 119.759 119.600 -0.034 0.000 2.236 563 M HA -0.080 4.399 4.480 -0.000 0.000 0.266 563 M C 0.508 176.798 176.300 -0.016 0.000 1.070 563 M CA 1.278 56.552 55.300 -0.043 0.000 1.137 563 M CB -0.119 32.393 32.600 -0.147 0.000 1.378 563 M HN 0.092 nan 8.290 nan 0.000 0.426 564 N N -0.323 118.356 118.700 -0.035 0.000 2.441 564 N HA -0.010 4.730 4.740 -0.000 0.000 0.225 564 N C 0.649 176.150 175.510 -0.016 0.000 1.208 564 N CA -0.236 52.800 53.050 -0.023 0.000 0.847 564 N CB 0.304 38.774 38.487 -0.028 0.000 1.121 564 N HN 0.063 nan 8.380 nan 0.000 0.479 565 S N -1.006 114.687 115.700 -0.012 0.000 2.692 565 S HA 0.294 4.764 4.470 -0.000 0.000 0.269 565 S C 1.245 175.834 174.600 -0.018 0.000 1.080 565 S CA -0.333 57.858 58.200 -0.015 0.000 1.058 565 S CB 0.324 63.515 63.200 -0.014 0.000 0.982 565 S HN 0.166 nan 8.310 nan 0.000 0.534 566 I N 1.698 122.262 120.570 -0.011 0.000 2.277 566 I HA 0.010 4.180 4.170 -0.000 0.000 0.243 566 I C 2.404 178.493 176.117 -0.047 0.000 1.094 566 I CA 0.877 62.162 61.300 -0.025 0.000 1.393 566 I CB -0.272 37.730 38.000 0.005 0.000 1.078 566 I HN 0.209 nan 8.210 nan 0.000 0.417 567 K N 1.150 121.537 120.400 -0.021 0.000 2.049 567 K HA -0.239 4.081 4.320 -0.000 0.000 0.219 567 K C -0.573 175.974 176.600 -0.089 0.000 1.056 567 K CA 2.591 58.834 56.287 -0.073 0.000 0.946 567 K CB -1.064 31.420 32.500 -0.027 0.000 0.723 567 K HN 0.220 nan 8.250 nan 0.000 0.453 568 P HA -0.178 nan 4.420 nan 0.000 0.216 568 P C 0.904 178.180 177.300 -0.040 0.000 1.153 568 P CA 1.409 64.484 63.100 -0.041 0.000 0.848 568 P CB -0.128 31.557 31.700 -0.026 0.000 0.787 569 D N -0.063 120.308 120.400 -0.047 0.000 2.097 569 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 569 D C 1.978 178.233 176.300 -0.075 0.000 0.989 569 D CA 0.894 54.866 54.000 -0.047 0.000 0.827 569 D CB -0.442 40.326 40.800 -0.054 0.000 0.966 569 D HN -0.043 nan 8.370 nan 0.000 0.456 570 L N 0.703 121.839 121.223 -0.144 0.000 2.127 570 L HA -0.089 4.250 4.340 -0.000 0.000 0.211 570 L C 2.176 178.990 176.870 -0.094 0.000 1.089 570 L CA 1.367 56.052 54.840 -0.259 0.000 0.757 570 L CB -0.433 41.413 42.059 -0.356 0.000 0.899 570 L HN 0.052 nan 8.230 nan 0.000 0.434 571 I N -1.221 119.317 120.570 -0.052 0.000 2.716 571 I HA -0.168 4.002 4.170 -0.000 0.000 0.259 571 I C 2.313 178.463 176.117 0.056 0.000 1.172 571 I CA 0.603 61.908 61.300 0.008 0.000 1.478 571 I CB -0.118 37.859 38.000 -0.038 0.000 1.104 571 I HN 0.341 nan 8.210 nan 0.000 0.439 572 Q N 0.370 120.197 119.800 0.046 0.000 2.291 572 Q HA -0.057 4.283 4.340 -0.000 0.000 0.205 572 Q C 1.754 177.829 176.000 0.126 0.000 0.970 572 Q CA 1.024 56.866 55.803 0.065 0.000 0.876 572 Q CB 0.145 28.907 28.738 0.041 0.000 0.935 572 Q HN 0.533 nan 8.270 nan 0.000 0.455 573 L N -0.593 120.744 121.223 0.191 0.000 2.607 573 L HA 0.121 4.461 4.340 -0.000 0.000 0.228 573 L C 2.000 179.055 176.870 0.308 0.000 1.123 573 L CA -0.216 54.810 54.840 0.311 0.000 0.890 573 L CB 0.002 42.242 42.059 0.301 0.000 1.103 573 L HN 0.019 nan 8.230 nan 0.000 0.468 574 R N 1.142 121.793 120.500 0.251 0.000 2.056 574 R HA -0.053 4.286 4.340 -0.000 0.000 0.227 574 R C 1.883 178.178 176.300 -0.008 0.000 1.149 574 R CA 1.297 57.433 56.100 0.059 0.000 0.937 574 R CB -0.130 30.230 30.300 0.100 0.000 0.835 574 R HN 0.111 nan 8.270 nan 0.000 0.430 575 K N -0.136 120.289 120.400 0.041 0.000 2.366 575 K HA 0.036 4.356 4.320 -0.000 0.000 0.198 575 K C 1.819 178.447 176.600 0.046 0.000 1.044 575 K CA 0.879 57.181 56.287 0.025 0.000 0.973 575 K CB -0.150 32.361 32.500 0.018 0.000 0.767 575 K HN 0.164 nan 8.250 nan 0.000 0.475 576 T N 0.645 115.252 114.554 0.088 0.000 2.803 576 T HA -0.161 4.188 4.350 -0.000 0.000 0.269 576 T C 1.741 176.450 174.700 0.014 0.000 1.052 576 T CA 1.110 63.248 62.100 0.064 0.000 1.136 576 T CB -0.064 68.834 68.868 0.049 0.000 0.864 576 T HN 0.166 nan 8.240 nan 0.000 0.467 577 R N 1.501 122.048 120.500 0.077 0.000 2.062 577 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 577 R C 1.931 178.243 176.300 0.021 0.000 1.128 577 R CA 1.828 57.946 56.100 0.030 0.000 0.960 577 R CB -0.772 29.535 30.300 0.012 0.000 0.855 577 R HN 0.281 nan 8.270 nan 0.000 0.432 578 D N 0.189 120.593 120.400 0.006 0.000 2.149 578 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 578 D C 1.968 178.276 176.300 0.012 0.000 0.972 578 D CA 1.105 55.107 54.000 0.003 0.000 0.835 578 D CB 0.168 40.959 40.800 -0.015 0.000 0.966 578 D HN 0.323 nan 8.370 nan 0.000 0.476 579 Q N -0.860 118.942 119.800 0.002 0.000 1.967 579 Q HA -0.113 4.226 4.340 -0.000 0.000 0.202 579 Q C 0.521 176.468 176.000 -0.089 0.000 0.985 579 Q CA 1.039 56.803 55.803 -0.066 0.000 0.839 579 Q CB -0.298 28.380 28.738 -0.100 0.000 0.906 579 Q HN 0.369 nan 8.270 nan 0.000 0.423 580 Y N 0.996 121.297 120.300 0.001 0.000 2.603 580 Y HA 0.025 4.575 4.550 -0.000 0.000 0.341 580 Y C 0.763 176.753 175.900 0.151 0.000 1.272 580 Y CA -0.272 57.863 58.100 0.058 0.000 1.891 580 Y CB -0.006 38.396 38.460 -0.098 0.000 1.910 580 Y HN 0.180 nan 8.280 nan 0.000 0.432 581 L N 0.678 122.041 121.223 0.234 0.000 2.221 581 L HA 0.147 4.487 4.340 -0.000 0.000 0.202 581 L C 1.265 178.302 176.870 0.278 0.000 1.074 581 L CA 1.012 55.984 54.840 0.220 0.000 0.795 581 L CB 0.079 42.210 42.059 0.119 0.000 0.960 581 L HN 0.339 nan 8.230 nan 0.000 0.458 582 M N 1.070 120.819 119.600 0.247 0.000 3.422 582 M HA 0.075 4.555 4.480 -0.000 0.000 0.248 582 M C -1.205 175.277 176.300 0.304 0.000 1.433 582 M CA 0.234 55.655 55.300 0.201 0.000 1.592 582 M CB -0.524 32.132 32.600 0.093 0.000 1.078 582 M HN 0.303 nan 8.290 nan 0.000 0.578 594 L N 1.540 122.763 121.223 -0.001 0.000 2.472 594 L HA 0.254 4.594 4.340 -0.000 0.000 0.260 594 L C 0.047 176.932 176.870 0.024 0.000 1.209 594 L CA -0.212 54.631 54.840 0.006 0.000 0.817 594 L CB -0.063 42.000 42.059 0.006 0.000 1.106 594 L HN 0.867 nan 8.230 nan 0.000 0.479 595 N N 1.378 120.105 118.700 0.044 0.000 2.695 595 N HA -0.180 4.560 4.740 -0.000 0.000 0.281 595 N C -0.067 175.485 175.510 0.070 0.000 1.648 595 N CA 1.047 54.139 53.050 0.071 0.000 1.250 595 N CB -0.284 38.239 38.487 0.060 0.000 0.876 595 N HN 0.860 nan 8.380 nan 0.000 0.473 596 E N 0.796 121.060 120.200 0.106 0.000 2.537 596 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 596 E C 0.621 177.324 176.600 0.171 0.000 0.987 596 E CA -0.329 56.128 56.400 0.095 0.000 1.607 596 E CB -0.356 29.369 29.700 0.042 0.000 2.499 596 E HN 0.458 nan 8.360 nan 0.000 1.073 597 W N 1.487 122.779 121.300 -0.014 0.000 2.467 597 W HA 0.091 4.751 4.660 -0.000 0.000 0.275 597 W C 1.498 178.025 176.519 0.013 0.000 1.239 597 W CA 0.748 58.073 57.345 -0.032 0.000 1.266 597 W CB -0.168 29.297 29.460 0.009 0.000 1.112 597 W HN 0.146 nan 8.180 nan 0.000 0.576 598 L N 0.091 121.428 121.223 0.190 0.000 2.005 598 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 598 L C 2.824 179.750 176.870 0.094 0.000 1.072 598 L CA 2.260 57.157 54.840 0.096 0.000 0.744 598 L CB -1.550 40.556 42.059 0.077 0.000 0.895 598 L HN 0.023 nan 8.230 nan 0.000 0.433 599 G N -0.437 108.417 108.800 0.091 0.000 2.721 599 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 599 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 599 G C 0.763 175.723 174.900 0.100 0.000 1.265 599 G CA 1.257 46.404 45.100 0.079 0.000 0.796 599 G HN 0.396 nan 8.290 nan 0.000 0.620 600 N N 0.000 118.767 118.700 0.111 0.000 1.763 600 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 600 N CA 0.000 53.146 53.050 0.159 0.000 0.885 600 N CB 0.000 38.553 38.487 0.109 0.000 1.341 600 N HN 0.000 nan 8.380 nan 0.000 0.667