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 3mtt_1_A DATA FIRST_RESID 436 DATA SEQUENCE EDSVEAVGAQ LKVYHQQYQD KSREYDQLYE EYTRTSQELQ MKRTAIEAFN DATA SEQUENCE ETIKIFEEQG QTQEKCSKEY LERFRREGNE KEMQRILLNS ERLKSRIAEI DATA SEQUENCE HESRTKLEQQ LRAQASDNRE IDKRMNSLKP DLMQLRKIRD QYLVWLTQKG DATA SEQUENCE ARQKKINEWL GIK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 436 E C 0.000 176.602 176.600 0.003 0.000 1.382 436 E CA 0.000 56.405 56.400 0.008 0.000 0.976 436 E CB 0.000 29.706 29.700 0.010 0.000 0.812 437 D N 0.238 120.637 120.400 -0.002 0.000 2.349 437 D HA 0.207 4.847 4.640 0.001 0.000 0.214 437 D C -0.635 175.611 176.300 -0.090 0.000 1.063 437 D CA 0.191 54.181 54.000 -0.017 0.000 0.847 437 D CB 0.292 41.116 40.800 0.041 0.000 0.933 437 D HN 0.160 nan 8.370 nan 0.000 0.513 438 S N 0.198 115.850 115.700 -0.079 0.000 2.525 438 S HA 0.008 4.479 4.470 0.001 0.000 0.285 438 S C 1.611 176.124 174.600 -0.146 0.000 1.283 438 S CA -0.649 57.501 58.200 -0.084 0.000 1.072 438 S CB 1.728 64.896 63.200 -0.052 0.000 0.867 438 S HN 0.105 nan 8.310 nan 0.000 0.492 439 V N 2.624 122.457 119.914 -0.134 0.000 2.324 439 V HA -0.217 3.904 4.120 0.001 0.000 0.250 439 V C 2.582 178.604 176.094 -0.119 0.000 1.060 439 V CA 2.329 64.534 62.300 -0.158 0.000 1.042 439 V CB -0.689 31.097 31.823 -0.062 0.000 0.650 439 V HN 0.880 nan 8.190 nan 0.000 0.450 440 E N 0.212 120.402 120.200 -0.016 0.000 2.110 440 E HA -0.182 4.169 4.350 0.001 0.000 0.193 440 E C 2.114 178.645 176.600 -0.116 0.000 0.988 440 E CA 1.534 57.965 56.400 0.053 0.000 0.804 440 E CB -0.414 29.339 29.700 0.088 0.000 0.745 440 E HN 0.577 nan 8.360 nan 0.000 0.458 441 A N -0.330 122.407 122.820 -0.139 0.000 1.929 441 A HA -0.086 4.234 4.320 0.001 0.000 0.216 441 A C 2.422 179.854 177.584 -0.253 0.000 1.176 441 A CA 1.372 53.311 52.037 -0.163 0.000 0.628 441 A CB -0.549 18.388 19.000 -0.105 0.000 0.816 441 A HN 0.181 nan 8.150 nan 0.000 0.444 442 V N 0.013 119.739 119.914 -0.314 0.000 2.270 442 V HA -0.163 3.958 4.120 0.001 0.000 0.245 442 V C 2.865 178.661 176.094 -0.497 0.000 1.043 442 V CA 1.983 64.079 62.300 -0.339 0.000 1.014 442 V CB -1.573 29.916 31.823 -0.557 0.000 0.645 442 V HN 0.576 nan 8.190 nan 0.000 0.447 443 G N -0.392 107.904 108.800 -0.839 0.000 2.450 443 G HA2 -0.235 3.725 3.960 0.001 0.000 0.220 443 G HA3 -0.235 3.725 3.960 0.001 0.000 0.220 443 G C 1.720 175.595 174.900 -1.707 0.000 1.130 443 G CA 1.142 45.151 45.100 -1.819 0.000 0.760 443 G HN 0.627 nan 8.290 nan 0.000 0.557 444 A N -0.062 122.188 122.820 -0.951 0.000 1.930 444 A HA -0.048 4.272 4.320 0.001 0.000 0.217 444 A C 2.299 179.581 177.584 -0.503 0.000 1.175 444 A CA 2.169 53.873 52.037 -0.554 0.000 0.627 444 A CB -0.342 18.495 19.000 -0.271 0.000 0.815 444 A HN 0.400 nan 8.150 nan 0.000 0.443 445 Q N -0.642 118.844 119.800 -0.524 0.000 2.083 445 Q HA -0.088 4.252 4.340 0.001 0.000 0.198 445 Q C 1.910 177.420 176.000 -0.817 0.000 0.969 445 Q CA 1.510 56.941 55.803 -0.621 0.000 0.838 445 Q CB -0.498 27.960 28.738 -0.467 0.000 0.900 445 Q HN 0.556 nan 8.270 nan 0.000 0.436 446 L N 1.046 121.808 121.223 -0.768 0.000 1.990 446 L HA -0.235 4.106 4.340 0.001 0.000 0.213 446 L C 2.156 178.858 176.870 -0.279 0.000 1.072 446 L CA 2.420 56.932 54.840 -0.547 0.000 0.755 446 L CB -0.826 41.022 42.059 -0.351 0.000 0.889 446 L HN 0.258 nan 8.230 nan 0.000 0.432 447 K N -0.888 119.344 120.400 -0.281 0.000 2.089 447 K HA -0.194 4.127 4.320 0.001 0.000 0.210 447 K C 1.826 178.403 176.600 -0.038 0.000 1.048 447 K CA 2.285 58.544 56.287 -0.046 0.000 0.926 447 K CB -0.231 32.274 32.500 0.007 0.000 0.714 447 K HN 0.383 nan 8.250 nan 0.000 0.448 448 V N 0.468 120.257 119.914 -0.209 0.000 2.295 448 V HA -0.247 3.873 4.120 0.001 0.000 0.246 448 V C 2.186 178.228 176.094 -0.087 0.000 1.049 448 V CA 1.705 63.880 62.300 -0.208 0.000 1.024 448 V CB -0.731 30.847 31.823 -0.407 0.000 0.648 448 V HN 0.280 nan 8.190 nan 0.000 0.447 449 Y N 0.193 120.441 120.300 -0.087 0.000 2.163 449 Y HA -0.150 4.400 4.550 0.001 0.000 0.288 449 Y C 2.656 178.595 175.900 0.064 0.000 1.136 449 Y CA 1.423 59.501 58.100 -0.037 0.000 1.147 449 Y CB -1.266 37.124 38.460 -0.115 0.000 0.987 449 Y HN 0.413 nan 8.280 nan 0.000 0.509 450 H N -0.024 119.135 119.070 0.148 0.000 2.353 450 H HA -0.213 4.343 4.556 0.001 0.000 0.298 450 H C 2.292 177.739 175.328 0.198 0.000 1.103 450 H CA 2.346 58.497 56.048 0.173 0.000 1.293 450 H CB -0.042 29.792 29.762 0.119 0.000 1.372 450 H HN 0.220 nan 8.280 nan 0.000 0.501 451 Q N 0.527 120.387 119.800 0.100 0.000 2.002 451 Q HA -0.187 4.154 4.340 0.001 0.000 0.204 451 Q C 2.429 178.435 176.000 0.009 0.000 0.988 451 Q CA 2.218 58.032 55.803 0.020 0.000 0.843 451 Q CB -0.348 28.424 28.738 0.056 0.000 0.908 451 Q HN 0.681 nan 8.270 nan 0.000 0.420 452 Q N -1.172 118.672 119.800 0.073 0.000 2.118 452 Q HA -0.276 4.065 4.340 0.001 0.000 0.211 452 Q C 2.007 178.048 176.000 0.070 0.000 0.998 452 Q CA 2.103 57.957 55.803 0.085 0.000 0.872 452 Q CB -0.514 28.319 28.738 0.158 0.000 0.925 452 Q HN 0.605 nan 8.270 nan 0.000 0.414 453 Y N 1.186 121.463 120.300 -0.037 0.000 2.114 453 Y HA -0.287 4.264 4.550 0.001 0.000 0.284 453 Y C 2.372 178.207 175.900 -0.108 0.000 1.143 453 Y CA 1.830 59.888 58.100 -0.070 0.000 1.135 453 Y CB -0.034 38.385 38.460 -0.069 0.000 0.980 453 Y HN 0.110 nan 8.280 nan 0.000 0.499 454 Q N 0.038 119.642 119.800 -0.326 0.000 2.096 454 Q HA -0.221 4.119 4.340 0.001 0.000 0.204 454 Q C 1.757 177.613 176.000 -0.239 0.000 0.982 454 Q CA 1.729 57.309 55.803 -0.371 0.000 0.850 454 Q CB -0.177 28.401 28.738 -0.267 0.000 0.901 454 Q HN 0.592 nan 8.270 nan 0.000 0.422 455 D N 0.555 120.872 120.400 -0.139 0.000 2.097 455 D HA -0.154 4.486 4.640 0.001 0.000 0.195 455 D C 1.742 177.998 176.300 -0.074 0.000 0.989 455 D CA 1.151 55.105 54.000 -0.076 0.000 0.827 455 D CB -0.166 40.614 40.800 -0.032 0.000 0.966 455 D HN 0.022 nan 8.370 nan 0.000 0.456 456 K N 0.818 121.169 120.400 -0.083 0.000 2.103 456 K HA -0.114 4.206 4.320 0.001 0.000 0.207 456 K C 2.062 178.609 176.600 -0.089 0.000 1.048 456 K CA 1.263 57.515 56.287 -0.059 0.000 0.930 456 K CB -0.372 32.105 32.500 -0.040 0.000 0.716 456 K HN -0.019 nan 8.250 nan 0.000 0.444 457 S N -0.156 115.406 115.700 -0.231 0.000 2.357 457 S HA -0.070 4.400 4.470 0.001 0.000 0.221 457 S C 1.889 176.451 174.600 -0.064 0.000 1.031 457 S CA 0.879 58.935 58.200 -0.240 0.000 0.982 457 S CB -0.168 62.734 63.200 -0.498 0.000 0.853 457 S HN 0.371 nan 8.310 nan 0.000 0.458 458 R N 0.836 121.291 120.500 -0.075 0.000 2.083 458 R HA -0.067 4.274 4.340 0.001 0.000 0.237 458 R C 2.430 178.744 176.300 0.023 0.000 1.137 458 R CA 1.761 57.850 56.100 -0.018 0.000 0.951 458 R CB -0.498 29.784 30.300 -0.029 0.000 0.851 458 R HN 0.580 nan 8.270 nan 0.000 0.434 459 E N -0.065 120.147 120.200 0.020 0.000 2.118 459 E HA -0.249 4.102 4.350 0.001 0.000 0.195 459 E C 1.792 178.428 176.600 0.060 0.000 0.992 459 E CA 1.327 57.747 56.400 0.032 0.000 0.804 459 E CB -0.207 29.509 29.700 0.027 0.000 0.741 459 E HN 0.389 nan 8.360 nan 0.000 0.458 460 Y N 2.138 122.420 120.300 -0.031 0.000 2.181 460 Y HA -0.228 4.322 4.550 0.000 0.000 0.288 460 Y C 1.817 177.731 175.900 0.024 0.000 1.146 460 Y CA 1.728 59.820 58.100 -0.015 0.000 1.164 460 Y CB 0.024 38.453 38.460 -0.051 0.000 0.982 460 Y HN -0.061 nan 8.280 nan 0.000 0.515 461 D N -0.089 120.410 120.400 0.166 0.000 2.104 461 D HA -0.199 4.441 4.640 0.001 0.000 0.194 461 D C 2.087 178.417 176.300 0.050 0.000 0.994 461 D CA 1.403 55.473 54.000 0.117 0.000 0.830 461 D CB -0.309 40.557 40.800 0.110 0.000 0.959 461 D HN 0.446 nan 8.370 nan 0.000 0.452 462 Q N 0.299 120.113 119.800 0.024 0.000 2.112 462 Q HA -0.117 4.223 4.340 0.001 0.000 0.206 462 Q C 2.656 178.646 176.000 -0.016 0.000 0.987 462 Q CA 0.705 56.513 55.803 0.007 0.000 0.858 462 Q CB -0.574 28.167 28.738 0.004 0.000 0.905 462 Q HN 0.414 nan 8.270 nan 0.000 0.420 463 L N -0.839 120.349 121.223 -0.059 0.000 2.056 463 L HA -0.193 4.147 4.340 0.001 0.000 0.207 463 L C 2.419 179.249 176.870 -0.068 0.000 1.078 463 L CA 1.254 56.045 54.840 -0.083 0.000 0.749 463 L CB -0.611 41.360 42.059 -0.147 0.000 0.901 463 L HN 0.174 nan 8.230 nan 0.000 0.433 464 Y N 1.246 121.383 120.300 -0.273 0.000 2.224 464 Y HA -0.242 4.308 4.550 0.000 0.000 0.289 464 Y C 2.447 178.332 175.900 -0.026 0.000 1.146 464 Y CA 1.582 59.564 58.100 -0.197 0.000 1.182 464 Y CB -0.100 38.210 38.460 -0.251 0.000 0.983 464 Y HN 0.225 nan 8.280 nan 0.000 0.524 465 E N -0.182 120.007 120.200 -0.020 0.000 2.047 465 E HA -0.248 4.102 4.350 0.001 0.000 0.191 465 E C 2.134 178.682 176.600 -0.087 0.000 0.987 465 E CA 1.269 57.631 56.400 -0.064 0.000 0.799 465 E CB -0.291 29.410 29.700 0.001 0.000 0.752 465 E HN 0.567 nan 8.360 nan 0.000 0.449 466 E N 0.298 120.469 120.200 -0.048 0.000 2.097 466 E HA -0.256 4.095 4.350 0.001 0.000 0.196 466 E C 1.951 178.517 176.600 -0.056 0.000 1.000 466 E CA 1.141 57.514 56.400 -0.044 0.000 0.804 466 E CB -0.131 29.557 29.700 -0.020 0.000 0.740 466 E HN 0.302 nan 8.360 nan 0.000 0.454 467 Y N 1.199 121.396 120.300 -0.172 0.000 2.145 467 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 467 Y C 2.684 178.459 175.900 -0.208 0.000 1.145 467 Y CA 2.554 60.546 58.100 -0.179 0.000 1.148 467 Y CB -0.640 37.704 38.460 -0.194 0.000 0.981 467 Y HN 0.188 nan 8.280 nan 0.000 0.507 468 T N -0.709 113.714 114.554 -0.219 0.000 2.746 468 T HA -0.233 4.117 4.350 0.001 0.000 0.267 468 T C 2.138 176.701 174.700 -0.229 0.000 1.039 468 T CA 1.392 63.331 62.100 -0.268 0.000 1.142 468 T CB -0.592 68.106 68.868 -0.283 0.000 0.866 468 T HN 0.354 nan 8.240 nan 0.000 0.444 469 R N 1.339 121.733 120.500 -0.176 0.000 2.080 469 R HA -0.118 4.223 4.340 0.001 0.000 0.236 469 R C 2.304 178.512 176.300 -0.152 0.000 1.137 469 R CA 2.236 58.257 56.100 -0.132 0.000 0.943 469 R CB -1.353 28.891 30.300 -0.093 0.000 0.846 469 R HN 0.477 nan 8.270 nan 0.000 0.431 470 T N 0.330 114.774 114.554 -0.185 0.000 2.881 470 T HA -0.088 4.262 4.350 0.001 0.000 0.270 470 T C 1.786 176.343 174.700 -0.237 0.000 1.068 470 T CA 1.516 63.504 62.100 -0.188 0.000 1.131 470 T CB -0.215 68.544 68.868 -0.182 0.000 0.871 470 T HN 0.272 nan 8.240 nan 0.000 0.479 471 S N 0.323 115.820 115.700 -0.338 0.000 2.453 471 S HA -0.052 4.418 4.470 0.001 0.000 0.231 471 S C 2.057 176.543 174.600 -0.191 0.000 1.005 471 S CA 0.808 58.813 58.200 -0.324 0.000 0.949 471 S CB -0.142 62.792 63.200 -0.443 0.000 0.774 471 S HN 0.531 nan 8.310 nan 0.000 0.510 472 Q N 0.429 120.133 119.800 -0.160 0.000 2.008 472 Q HA -0.036 4.304 4.340 0.001 0.000 0.196 472 Q C 2.047 177.992 176.000 -0.092 0.000 0.973 472 Q CA 1.338 57.076 55.803 -0.108 0.000 0.826 472 Q CB -0.227 28.457 28.738 -0.091 0.000 0.894 472 Q HN 0.603 nan 8.270 nan 0.000 0.439 473 E N 0.604 120.748 120.200 -0.094 0.000 2.219 473 E HA -0.209 4.142 4.350 0.001 0.000 0.198 473 E C 1.816 178.367 176.600 -0.083 0.000 0.998 473 E CA 0.639 56.992 56.400 -0.079 0.000 0.818 473 E CB -0.034 29.621 29.700 -0.076 0.000 0.741 473 E HN 0.135 nan 8.360 nan 0.000 0.477 474 L N 0.693 121.855 121.223 -0.103 0.000 2.156 474 L HA -0.160 4.180 4.340 0.001 0.000 0.208 474 L C 2.341 179.160 176.870 -0.085 0.000 1.095 474 L CA 1.414 56.194 54.840 -0.101 0.000 0.770 474 L CB -0.118 41.866 42.059 -0.125 0.000 0.914 474 L HN 0.013 nan 8.230 nan 0.000 0.439 475 Q N -0.716 119.035 119.800 -0.081 0.000 2.049 475 Q HA -0.172 4.168 4.340 0.001 0.000 0.198 475 Q C 2.133 178.101 176.000 -0.054 0.000 0.971 475 Q CA 1.916 57.680 55.803 -0.064 0.000 0.833 475 Q CB -0.205 28.498 28.738 -0.059 0.000 0.896 475 Q HN 0.480 nan 8.270 nan 0.000 0.434 476 M N 0.082 119.651 119.600 -0.052 0.000 2.082 476 M HA -0.228 4.252 4.480 0.001 0.000 0.258 476 M C 2.034 178.305 176.300 -0.049 0.000 1.069 476 M CA 1.899 57.174 55.300 -0.042 0.000 1.102 476 M CB -0.386 32.192 32.600 -0.038 0.000 1.336 476 M HN 0.092 nan 8.290 nan 0.000 0.404 477 K N 0.209 120.570 120.400 -0.065 0.000 2.032 477 K HA -0.147 4.173 4.320 0.001 0.000 0.209 477 K C 2.075 178.618 176.600 -0.094 0.000 1.048 477 K CA 1.448 57.683 56.287 -0.087 0.000 0.927 477 K CB -0.336 32.108 32.500 -0.093 0.000 0.712 477 K HN 0.413 nan 8.250 nan 0.000 0.441 478 R N 0.256 120.710 120.500 -0.077 0.000 2.091 478 R HA -0.108 4.232 4.340 0.001 0.000 0.238 478 R C 2.466 178.733 176.300 -0.056 0.000 1.136 478 R CA 1.648 57.706 56.100 -0.069 0.000 0.959 478 R CB -0.600 29.667 30.300 -0.056 0.000 0.856 478 R HN 0.181 nan 8.270 nan 0.000 0.437 479 T N 0.850 115.379 114.554 -0.042 0.000 2.737 479 T HA -0.104 4.246 4.350 0.001 0.000 0.265 479 T C 1.935 176.633 174.700 -0.003 0.000 1.038 479 T CA 1.382 63.469 62.100 -0.021 0.000 1.144 479 T CB -0.211 68.647 68.868 -0.015 0.000 0.866 479 T HN 0.413 nan 8.240 nan 0.000 0.434 480 A N 1.297 124.110 122.820 -0.013 0.000 1.892 480 A HA -0.100 4.221 4.320 0.001 0.000 0.218 480 A C 2.235 179.817 177.584 -0.003 0.000 1.188 480 A CA 1.553 53.605 52.037 0.025 0.000 0.631 480 A CB -0.894 18.087 19.000 -0.031 0.000 0.822 480 A HN 0.569 nan 8.150 nan 0.000 0.447 481 I N -0.264 120.219 120.570 -0.146 0.000 2.151 481 I HA -0.311 3.859 4.170 0.001 0.000 0.243 481 I C 2.500 178.607 176.117 -0.016 0.000 1.080 481 I CA 1.848 63.037 61.300 -0.184 0.000 1.339 481 I CB -0.616 37.282 38.000 -0.170 0.000 1.039 481 I HN 0.460 nan 8.210 nan 0.000 0.409 482 E N 0.974 121.173 120.200 -0.001 0.000 2.110 482 E HA -0.227 4.124 4.350 0.001 0.000 0.193 482 E C 2.349 178.983 176.600 0.057 0.000 0.988 482 E CA 1.291 57.702 56.400 0.018 0.000 0.804 482 E CB -0.193 29.507 29.700 0.001 0.000 0.745 482 E HN 0.558 nan 8.360 nan 0.000 0.458 483 A N 1.202 124.086 122.820 0.107 0.000 1.883 483 A HA -0.182 4.138 4.320 0.001 0.000 0.217 483 A C 1.992 179.653 177.584 0.129 0.000 1.186 483 A CA 1.270 53.376 52.037 0.114 0.000 0.624 483 A CB -0.973 18.120 19.000 0.155 0.000 0.822 483 A HN 0.195 nan 8.150 nan 0.000 0.444 484 F N 0.344 120.248 119.950 -0.078 0.000 2.095 484 F HA -0.246 4.281 4.527 0.001 0.000 0.298 484 F C 2.394 178.136 175.800 -0.096 0.000 1.104 484 F CA 1.317 59.265 58.000 -0.087 0.000 1.232 484 F CB -0.461 38.492 39.000 -0.078 0.000 0.987 484 F HN 0.214 nan 8.300 nan 0.000 0.475 485 N N 0.270 119.043 118.700 0.122 0.000 2.094 485 N HA -0.229 4.511 4.740 0.001 0.000 0.191 485 N C 1.645 177.151 175.510 -0.007 0.000 1.023 485 N CA 1.556 54.625 53.050 0.031 0.000 0.857 485 N CB -0.507 37.987 38.487 0.011 0.000 1.013 485 N HN 0.275 nan 8.380 nan 0.000 0.426 486 E N 0.178 120.366 120.200 -0.020 0.000 2.028 486 E HA -0.063 4.288 4.350 0.001 0.000 0.191 486 E C 1.696 178.216 176.600 -0.133 0.000 0.988 486 E CA 1.488 57.853 56.400 -0.059 0.000 0.799 486 E CB -0.641 29.029 29.700 -0.050 0.000 0.755 486 E HN 0.224 nan 8.360 nan 0.000 0.447 487 T N 1.148 115.584 114.554 -0.197 0.000 2.607 487 T HA -0.188 4.162 4.350 0.001 0.000 0.267 487 T C 1.924 176.352 174.700 -0.453 0.000 1.049 487 T CA 1.935 63.792 62.100 -0.405 0.000 1.162 487 T CB -0.446 68.144 68.868 -0.463 0.000 0.863 487 T HN 0.172 nan 8.240 nan 0.000 0.424 488 I N 0.868 121.303 120.570 -0.225 0.000 2.151 488 I HA -0.248 3.922 4.170 0.001 0.000 0.243 488 I C 2.653 178.756 176.117 -0.023 0.000 1.080 488 I CA 1.564 62.824 61.300 -0.067 0.000 1.339 488 I CB -0.415 37.612 38.000 0.044 0.000 1.039 488 I HN 0.240 nan 8.210 nan 0.000 0.409 489 K N 1.345 121.724 120.400 -0.034 0.000 2.152 489 K HA -0.193 4.128 4.320 0.001 0.000 0.206 489 K C 2.048 178.644 176.600 -0.007 0.000 1.048 489 K CA 1.357 57.641 56.287 -0.005 0.000 0.933 489 K CB -0.052 32.442 32.500 -0.011 0.000 0.721 489 K HN 0.283 nan 8.250 nan 0.000 0.447 490 I N 0.205 120.730 120.570 -0.074 0.000 2.090 490 I HA -0.293 3.878 4.170 0.001 0.000 0.236 490 I C 2.082 178.258 176.117 0.099 0.000 1.064 490 I CA 1.555 62.825 61.300 -0.050 0.000 1.324 490 I CB -0.424 37.465 38.000 -0.186 0.000 1.044 490 I HN 0.176 nan 8.210 nan 0.000 0.399 491 F N 1.041 120.991 119.950 -0.001 0.000 2.115 491 F HA -0.297 4.230 4.527 0.001 0.000 0.300 491 F C 2.616 178.421 175.800 0.008 0.000 1.092 491 F CA 1.085 59.086 58.000 0.001 0.000 1.245 491 F CB -0.384 38.616 39.000 -0.001 0.000 0.995 491 F HN 0.202 nan 8.300 nan 0.000 0.481 492 E N 0.231 120.554 120.200 0.206 0.000 2.110 492 E HA -0.219 4.131 4.350 0.001 0.000 0.193 492 E C 1.917 178.570 176.600 0.088 0.000 0.988 492 E CA 1.294 57.767 56.400 0.120 0.000 0.804 492 E CB -0.222 29.533 29.700 0.091 0.000 0.745 492 E HN 0.565 nan 8.360 nan 0.000 0.458 493 E N 0.797 121.048 120.200 0.085 0.000 2.072 493 E HA -0.198 4.152 4.350 0.001 0.000 0.191 493 E C 2.196 178.835 176.600 0.066 0.000 0.985 493 E CA 0.801 57.238 56.400 0.063 0.000 0.801 493 E CB -0.041 29.689 29.700 0.050 0.000 0.750 493 E HN 0.307 nan 8.360 nan 0.000 0.452 494 Q N 0.068 119.925 119.800 0.095 0.000 2.061 494 Q HA -0.140 4.200 4.340 0.001 0.000 0.204 494 Q C 2.409 178.438 176.000 0.049 0.000 0.984 494 Q CA 1.366 57.216 55.803 0.077 0.000 0.846 494 Q CB -0.352 28.450 28.738 0.106 0.000 0.902 494 Q HN 0.340 nan 8.270 nan 0.000 0.421 495 G N 0.612 109.444 108.800 0.052 0.000 2.440 495 G HA2 -0.340 3.621 3.960 0.001 0.000 0.218 495 G HA3 -0.340 3.621 3.960 0.001 0.000 0.218 495 G C 1.368 176.286 174.900 0.030 0.000 1.154 495 G CA 1.042 46.161 45.100 0.031 0.000 0.767 495 G HN 0.209 nan 8.290 nan 0.000 0.552 496 Q N 0.333 120.154 119.800 0.036 0.000 2.050 496 Q HA -0.092 4.248 4.340 0.001 0.000 0.202 496 Q C 2.903 178.918 176.000 0.026 0.000 0.980 496 Q CA 2.352 58.172 55.803 0.030 0.000 0.840 496 Q CB -0.557 28.199 28.738 0.031 0.000 0.898 496 Q HN 0.595 nan 8.270 nan 0.000 0.424 497 T N -1.949 112.622 114.554 0.029 0.000 2.857 497 T HA -0.200 4.151 4.350 0.001 0.000 0.266 497 T C 1.720 176.437 174.700 0.028 0.000 1.048 497 T CA 1.240 63.356 62.100 0.027 0.000 1.139 497 T CB -0.430 68.455 68.868 0.028 0.000 0.874 497 T HN 0.558 nan 8.240 nan 0.000 0.455 498 Q N 1.273 121.089 119.800 0.027 0.000 2.119 498 Q HA -0.142 4.198 4.340 0.001 0.000 0.201 498 Q C 2.340 178.359 176.000 0.032 0.000 0.972 498 Q CA 1.697 57.516 55.803 0.027 0.000 0.847 498 Q CB -0.455 28.292 28.738 0.014 0.000 0.903 498 Q HN 0.770 nan 8.270 nan 0.000 0.433 499 E N 1.115 121.331 120.200 0.026 0.000 2.204 499 E HA -0.240 4.110 4.350 0.001 0.000 0.195 499 E C 2.003 178.618 176.600 0.026 0.000 0.990 499 E CA 1.227 57.642 56.400 0.026 0.000 0.821 499 E CB 0.025 29.737 29.700 0.020 0.000 0.750 499 E HN 0.447 nan 8.360 nan 0.000 0.477 500 K N 0.088 120.503 120.400 0.024 0.000 2.025 500 K HA -0.138 4.183 4.320 0.001 0.000 0.207 500 K C 2.247 178.861 176.600 0.024 0.000 1.049 500 K CA 1.489 57.786 56.287 0.017 0.000 0.933 500 K CB -0.461 32.048 32.500 0.015 0.000 0.714 500 K HN 0.212 nan 8.250 nan 0.000 0.438 501 C N 1.262 120.590 119.300 0.047 0.000 2.457 501 C HA -0.035 4.426 4.460 0.001 0.000 0.278 501 C C 3.008 178.083 174.990 0.142 0.000 1.309 501 C CA 1.398 60.467 59.018 0.085 0.000 1.735 501 C CB -1.030 26.776 27.740 0.110 0.000 1.992 501 C HN 0.780 nan 8.230 nan 0.000 0.493 502 S N 0.394 116.163 115.700 0.115 0.000 2.399 502 S HA -0.252 4.218 4.470 0.001 0.000 0.231 502 S C 1.976 176.626 174.600 0.084 0.000 1.022 502 S CA 1.829 60.106 58.200 0.128 0.000 0.983 502 S CB -0.687 62.559 63.200 0.078 0.000 0.803 502 S HN 0.785 nan 8.310 nan 0.000 0.480 503 K N 1.318 121.737 120.400 0.033 0.000 2.032 503 K HA -0.206 4.114 4.320 0.001 0.000 0.209 503 K C 2.420 178.986 176.600 -0.058 0.000 1.048 503 K CA 1.716 57.998 56.287 -0.007 0.000 0.927 503 K CB -0.328 32.164 32.500 -0.014 0.000 0.712 503 K HN 0.617 nan 8.250 nan 0.000 0.441 504 E N -0.104 120.030 120.200 -0.109 0.000 2.007 504 E HA -0.220 4.131 4.350 0.001 0.000 0.194 504 E C 1.990 178.405 176.600 -0.308 0.000 0.999 504 E CA 1.619 57.883 56.400 -0.226 0.000 0.811 504 E CB -0.384 29.116 29.700 -0.334 0.000 0.762 504 E HN 0.389 nan 8.360 nan 0.000 0.450 505 Y N 0.617 120.730 120.300 -0.311 0.000 2.014 505 Y HA -0.301 4.250 4.550 0.001 0.000 0.272 505 Y C 2.607 178.085 175.900 -0.704 0.000 1.164 505 Y CA 1.464 59.154 58.100 -0.682 0.000 1.114 505 Y CB -0.683 37.458 38.460 -0.531 0.000 0.961 505 Y HN 0.191 nan 8.280 nan 0.000 0.489 506 L N 0.694 121.858 121.223 -0.098 0.000 1.997 506 L HA -0.288 4.052 4.340 0.001 0.000 0.216 506 L C 2.243 179.110 176.870 -0.006 0.000 1.074 506 L CA 2.231 57.088 54.840 0.030 0.000 0.763 506 L CB -0.981 41.119 42.059 0.068 0.000 0.890 506 L HN 0.357 nan 8.230 nan 0.000 0.434 507 E N -1.052 119.118 120.200 -0.050 0.000 2.160 507 E HA -0.283 4.068 4.350 0.001 0.000 0.195 507 E C 2.379 178.954 176.600 -0.042 0.000 0.991 507 E CA 1.226 57.604 56.400 -0.037 0.000 0.810 507 E CB -0.049 29.619 29.700 -0.054 0.000 0.742 507 E HN 0.487 nan 8.360 nan 0.000 0.466 508 R N -0.781 119.650 120.500 -0.114 0.000 2.075 508 R HA -0.047 4.294 4.340 0.001 0.000 0.220 508 R C 2.097 178.430 176.300 0.054 0.000 1.118 508 R CA 0.767 56.813 56.100 -0.089 0.000 0.986 508 R CB -0.134 30.046 30.300 -0.200 0.000 0.884 508 R HN 0.140 nan 8.270 nan 0.000 0.439 509 F N 1.516 121.501 119.950 0.059 0.000 2.236 509 F HA -0.172 4.355 4.527 0.001 0.000 0.302 509 F C 2.431 178.249 175.800 0.030 0.000 1.073 509 F CA 1.219 59.249 58.000 0.050 0.000 1.336 509 F CB -0.772 38.263 39.000 0.057 0.000 1.040 509 F HN 0.111 nan 8.300 nan 0.000 0.507 510 R N 1.366 121.984 120.500 0.198 0.000 2.081 510 R HA -0.168 4.173 4.340 0.001 0.000 0.235 510 R C 2.132 178.482 176.300 0.085 0.000 1.131 510 R CA 1.863 58.032 56.100 0.114 0.000 0.960 510 R CB -0.157 30.186 30.300 0.072 0.000 0.856 510 R HN 0.368 nan 8.270 nan 0.000 0.436 511 R N -0.729 119.817 120.500 0.077 0.000 2.334 511 R HA 0.144 4.484 4.340 0.001 0.000 0.216 511 R C 1.163 177.501 176.300 0.065 0.000 0.905 511 R CA 0.280 56.413 56.100 0.054 0.000 1.064 511 R CB 0.149 30.470 30.300 0.034 0.000 1.046 511 R HN 0.278 nan 8.270 nan 0.000 0.508 512 E N 1.328 121.588 120.200 0.101 0.000 2.076 512 E HA -0.001 4.349 4.350 0.001 0.000 0.190 512 E C 0.372 177.011 176.600 0.065 0.000 0.979 512 E CA 1.056 57.517 56.400 0.102 0.000 0.807 512 E CB 0.214 30.020 29.700 0.176 0.000 0.761 512 E HN 0.464 nan 8.360 nan 0.000 0.454 513 G N 1.492 110.324 108.800 0.053 0.000 2.660 513 G HA2 0.106 4.066 3.960 0.001 0.000 0.305 513 G HA3 0.106 4.066 3.960 0.001 0.000 0.305 513 G C -0.874 174.050 174.900 0.041 0.000 1.329 513 G CA -0.557 44.584 45.100 0.069 0.000 1.000 513 G HN -0.091 nan 8.290 nan 0.000 0.514 514 N N 2.023 120.745 118.700 0.036 0.000 2.402 514 N HA 0.041 4.782 4.740 0.001 0.000 0.252 514 N C 1.066 176.541 175.510 -0.059 0.000 1.118 514 N CA -0.298 52.713 53.050 -0.066 0.000 0.945 514 N CB 1.684 40.026 38.487 -0.240 0.000 1.147 514 N HN 0.576 nan 8.380 nan 0.000 0.495 515 E N 4.079 124.252 120.200 -0.045 0.000 2.015 515 E HA -0.095 4.256 4.350 0.001 0.000 0.191 515 E C 1.069 177.637 176.600 -0.054 0.000 0.991 515 E CA 1.693 58.075 56.400 -0.030 0.000 0.802 515 E CB 0.160 29.847 29.700 -0.023 0.000 0.759 515 E HN 0.550 nan 8.360 nan 0.000 0.447 516 K N 0.050 120.403 120.400 -0.079 0.000 2.097 516 K HA -0.185 4.135 4.320 0.001 0.000 0.206 516 K C 2.183 178.712 176.600 -0.120 0.000 1.049 516 K CA 1.397 57.633 56.287 -0.085 0.000 0.933 516 K CB -0.113 32.335 32.500 -0.086 0.000 0.717 516 K HN 0.053 nan 8.250 nan 0.000 0.442 517 E N 1.574 121.648 120.200 -0.210 0.000 2.028 517 E HA -0.170 4.181 4.350 0.001 0.000 0.191 517 E C 1.931 178.438 176.600 -0.155 0.000 0.988 517 E CA 1.626 57.830 56.400 -0.326 0.000 0.799 517 E CB -0.130 29.084 29.700 -0.810 0.000 0.755 517 E HN 0.361 nan 8.360 nan 0.000 0.447 518 M N -0.519 119.050 119.600 -0.052 0.000 2.394 518 M HA -0.005 4.475 4.480 0.001 0.000 0.264 518 M C 1.970 178.304 176.300 0.055 0.000 1.073 518 M CA 1.444 56.820 55.300 0.127 0.000 1.111 518 M CB -0.047 32.671 32.600 0.196 0.000 1.401 518 M HN -0.040 nan 8.290 nan 0.000 0.448 519 Q N 1.894 121.697 119.800 0.005 0.000 2.020 519 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 519 Q C 2.222 178.219 176.000 -0.005 0.000 0.982 519 Q CA 2.448 58.249 55.803 -0.002 0.000 0.838 519 Q CB -0.489 28.237 28.738 -0.020 0.000 0.899 519 Q HN 0.661 nan 8.270 nan 0.000 0.423 520 R N -0.177 120.311 120.500 -0.020 0.000 2.133 520 R HA -0.209 4.132 4.340 0.001 0.000 0.245 520 R C 2.257 178.555 176.300 -0.004 0.000 1.137 520 R CA 2.127 58.214 56.100 -0.022 0.000 0.947 520 R CB -0.625 29.651 30.300 -0.041 0.000 0.865 520 R HN 0.457 nan 8.270 nan 0.000 0.437 521 I N 0.943 121.527 120.570 0.023 0.000 2.163 521 I HA -0.340 3.830 4.170 0.001 0.000 0.243 521 I C 2.285 178.416 176.117 0.024 0.000 1.085 521 I CA 1.407 62.730 61.300 0.038 0.000 1.347 521 I CB -0.309 37.744 38.000 0.089 0.000 1.044 521 I HN 0.291 nan 8.210 nan 0.000 0.408 522 L N -0.264 120.974 121.223 0.024 0.000 2.141 522 L HA -0.184 4.157 4.340 0.001 0.000 0.209 522 L C 2.524 179.395 176.870 0.001 0.000 1.094 522 L CA 0.672 55.521 54.840 0.015 0.000 0.763 522 L CB -0.560 41.509 42.059 0.016 0.000 0.908 522 L HN 0.313 nan 8.230 nan 0.000 0.437 523 L N 0.333 121.553 121.223 -0.005 0.000 2.131 523 L HA -0.168 4.172 4.340 0.001 0.000 0.210 523 L C 2.327 179.184 176.870 -0.021 0.000 1.092 523 L CA 1.562 56.394 54.840 -0.014 0.000 0.759 523 L CB -1.084 40.965 42.059 -0.017 0.000 0.903 523 L HN 0.408 nan 8.230 nan 0.000 0.435 524 N N -0.064 118.623 118.700 -0.020 0.000 2.062 524 N HA -0.155 4.585 4.740 0.001 0.000 0.191 524 N C 2.009 177.498 175.510 -0.034 0.000 1.042 524 N CA 1.761 54.792 53.050 -0.030 0.000 0.845 524 N CB -0.544 37.928 38.487 -0.025 0.000 1.024 524 N HN 0.349 nan 8.380 nan 0.000 0.424 525 S N 0.728 116.416 115.700 -0.020 0.000 2.402 525 S HA -0.188 4.283 4.470 0.001 0.000 0.233 525 S C 1.889 176.475 174.600 -0.023 0.000 1.030 525 S CA 1.345 59.534 58.200 -0.018 0.000 1.003 525 S CB -0.283 62.916 63.200 -0.002 0.000 0.813 525 S HN 0.195 nan 8.310 nan 0.000 0.477 526 E N 2.547 122.735 120.200 -0.021 0.000 2.001 526 E HA -0.135 4.215 4.350 0.001 0.000 0.193 526 E C 2.439 179.021 176.600 -0.031 0.000 0.994 526 E CA 1.831 58.219 56.400 -0.020 0.000 0.815 526 E CB -0.429 29.262 29.700 -0.015 0.000 0.770 526 E HN 0.790 nan 8.360 nan 0.000 0.453 527 R N 0.939 121.416 120.500 -0.039 0.000 2.117 527 R HA -0.153 4.187 4.340 0.001 0.000 0.243 527 R C 2.349 178.602 176.300 -0.078 0.000 1.143 527 R CA 1.607 57.676 56.100 -0.052 0.000 0.968 527 R CB -0.965 29.301 30.300 -0.055 0.000 0.863 527 R HN 0.251 nan 8.270 nan 0.000 0.444 528 L N 1.500 122.668 121.223 -0.092 0.000 1.994 528 L HA -0.128 4.212 4.340 0.001 0.000 0.208 528 L C 2.221 179.037 176.870 -0.090 0.000 1.071 528 L CA 2.158 56.915 54.840 -0.138 0.000 0.745 528 L CB -0.691 41.295 42.059 -0.122 0.000 0.892 528 L HN 0.326 nan 8.230 nan 0.000 0.431 529 K N -0.993 119.382 120.400 -0.042 0.000 2.362 529 K HA -0.126 4.194 4.320 0.001 0.000 0.200 529 K C 1.912 178.511 176.600 -0.001 0.000 1.046 529 K CA 1.132 57.414 56.287 -0.009 0.000 0.952 529 K CB 0.083 32.580 32.500 -0.004 0.000 0.753 529 K HN 0.238 nan 8.250 nan 0.000 0.466 530 S N -0.209 115.481 115.700 -0.015 0.000 2.575 530 S HA 0.073 4.544 4.470 0.001 0.000 0.215 530 S C 1.511 176.110 174.600 -0.000 0.000 0.966 530 S CA -0.007 58.191 58.200 -0.004 0.000 0.911 530 S CB 0.057 63.251 63.200 -0.011 0.000 0.780 530 S HN 0.319 nan 8.310 nan 0.000 0.514 531 R N 1.010 121.498 120.500 -0.020 0.000 2.075 531 R HA 0.331 4.671 4.340 0.001 0.000 0.220 531 R C 1.920 178.272 176.300 0.086 0.000 1.118 531 R CA 1.172 57.266 56.100 -0.010 0.000 0.986 531 R CB -0.510 29.704 30.300 -0.144 0.000 0.884 531 R HN 0.411 nan 8.270 nan 0.000 0.439 532 I N 0.836 121.469 120.570 0.105 0.000 2.090 532 I HA -0.237 3.934 4.170 0.001 0.000 0.236 532 I C 2.324 178.534 176.117 0.155 0.000 1.064 532 I CA 1.515 62.928 61.300 0.188 0.000 1.324 532 I CB -0.592 37.506 38.000 0.164 0.000 1.044 532 I HN 0.321 nan 8.210 nan 0.000 0.399 533 A N 0.040 122.915 122.820 0.092 0.000 2.032 533 A HA -0.270 4.050 4.320 0.001 0.000 0.221 533 A C 2.327 179.969 177.584 0.097 0.000 1.165 533 A CA 1.958 54.034 52.037 0.065 0.000 0.645 533 A CB -0.598 18.412 19.000 0.017 0.000 0.807 533 A HN 0.536 nan 8.150 nan 0.000 0.453 534 E N 0.146 120.404 120.200 0.097 0.000 2.076 534 E HA -0.092 4.259 4.350 0.001 0.000 0.190 534 E C 1.935 178.618 176.600 0.138 0.000 0.979 534 E CA 1.013 57.471 56.400 0.097 0.000 0.807 534 E CB -0.213 29.528 29.700 0.068 0.000 0.761 534 E HN 0.668 nan 8.360 nan 0.000 0.454 535 I N 1.098 121.762 120.570 0.157 0.000 2.252 535 I HA -0.255 3.915 4.170 0.001 0.000 0.245 535 I C 2.815 179.084 176.117 0.253 0.000 1.102 535 I CA 1.145 62.549 61.300 0.172 0.000 1.385 535 I CB -0.620 37.446 38.000 0.110 0.000 1.064 535 I HN 0.257 nan 8.210 nan 0.000 0.414 536 H N 1.404 120.555 119.070 0.136 0.000 2.353 536 H HA -0.250 4.307 4.556 0.000 0.000 0.298 536 H C 2.045 177.435 175.328 0.103 0.000 1.103 536 H CA 1.984 58.103 56.048 0.120 0.000 1.293 536 H CB -0.020 29.791 29.762 0.082 0.000 1.372 536 H HN 0.318 nan 8.280 nan 0.000 0.501 537 E N 0.188 120.585 120.200 0.328 0.000 2.152 537 E HA -0.103 4.247 4.350 0.001 0.000 0.192 537 E C 2.375 179.060 176.600 0.142 0.000 0.983 537 E CA 0.758 57.291 56.400 0.222 0.000 0.818 537 E CB -0.168 29.622 29.700 0.151 0.000 0.758 537 E HN 0.342 nan 8.360 nan 0.000 0.467 538 S N 0.581 116.388 115.700 0.179 0.000 2.382 538 S HA -0.169 4.301 4.470 0.001 0.000 0.228 538 S C 2.066 176.743 174.600 0.128 0.000 1.027 538 S CA 1.584 59.904 58.200 0.200 0.000 0.991 538 S CB -0.237 63.145 63.200 0.304 0.000 0.823 538 S HN 0.464 nan 8.310 nan 0.000 0.469 539 R N -0.289 120.255 120.500 0.073 0.000 2.093 539 R HA 0.047 4.387 4.340 0.001 0.000 0.224 539 R C 2.084 178.257 176.300 -0.212 0.000 1.101 539 R CA 1.686 57.593 56.100 -0.321 0.000 0.979 539 R CB -1.307 28.806 30.300 -0.312 0.000 0.877 539 R HN 0.174 nan 8.270 nan 0.000 0.441 540 T N 1.210 115.705 114.554 -0.098 0.000 2.737 540 T HA -0.155 4.195 4.350 0.001 0.000 0.269 540 T C 1.564 176.233 174.700 -0.052 0.000 1.040 540 T CA 2.018 64.082 62.100 -0.060 0.000 1.142 540 T CB -0.176 68.707 68.868 0.026 0.000 0.861 540 T HN 0.207 nan 8.240 nan 0.000 0.456 541 K N 0.867 121.244 120.400 -0.037 0.000 2.211 541 K HA 0.060 4.380 4.320 0.001 0.000 0.203 541 K C 1.888 178.445 176.600 -0.070 0.000 1.050 541 K CA 0.798 57.065 56.287 -0.034 0.000 0.945 541 K CB -0.645 31.852 32.500 -0.006 0.000 0.732 541 K HN 0.256 nan 8.250 nan 0.000 0.451 542 L N 0.963 122.109 121.223 -0.130 0.000 2.095 542 L HA 0.015 4.356 4.340 0.001 0.000 0.204 542 L C 1.665 178.447 176.870 -0.146 0.000 1.080 542 L CA 1.616 56.356 54.840 -0.168 0.000 0.759 542 L CB -0.345 41.529 42.059 -0.309 0.000 0.914 542 L HN 0.227 nan 8.230 nan 0.000 0.439 543 E N -0.887 119.225 120.200 -0.147 0.000 2.058 543 E HA -0.253 4.097 4.350 0.001 0.000 0.194 543 E C 2.098 178.652 176.600 -0.076 0.000 0.997 543 E CA 1.329 57.662 56.400 -0.112 0.000 0.801 543 E CB -0.133 29.505 29.700 -0.103 0.000 0.746 543 E HN 0.510 nan 8.360 nan 0.000 0.450 544 Q N 0.497 120.260 119.800 -0.061 0.000 2.096 544 Q HA -0.224 4.116 4.340 0.001 0.000 0.204 544 Q C 2.056 178.030 176.000 -0.044 0.000 0.982 544 Q CA 1.365 57.143 55.803 -0.042 0.000 0.850 544 Q CB -0.372 28.348 28.738 -0.029 0.000 0.901 544 Q HN 0.400 nan 8.270 nan 0.000 0.422 545 Q N 0.056 119.824 119.800 -0.053 0.000 2.224 545 Q HA -0.126 4.214 4.340 0.001 0.000 0.203 545 Q C 1.978 177.943 176.000 -0.057 0.000 0.970 545 Q CA 0.557 56.329 55.803 -0.051 0.000 0.865 545 Q CB 0.067 28.771 28.738 -0.056 0.000 0.922 545 Q HN 0.259 nan 8.270 nan 0.000 0.445 546 L N 0.498 121.680 121.223 -0.069 0.000 2.007 546 L HA -0.093 4.247 4.340 0.001 0.000 0.205 546 L C 2.047 178.884 176.870 -0.056 0.000 1.073 546 L CA 1.682 56.480 54.840 -0.070 0.000 0.744 546 L CB -0.355 41.654 42.059 -0.083 0.000 0.898 546 L HN 0.011 nan 8.230 nan 0.000 0.435 547 R N -0.014 120.457 120.500 -0.049 0.000 2.139 547 R HA -0.160 4.181 4.340 0.001 0.000 0.243 547 R C 2.251 178.533 176.300 -0.031 0.000 1.145 547 R CA 1.230 57.307 56.100 -0.037 0.000 0.976 547 R CB -0.800 29.482 30.300 -0.030 0.000 0.866 547 R HN 0.595 nan 8.270 nan 0.000 0.449 548 A N 1.012 123.813 122.820 -0.032 0.000 1.851 548 A HA -0.259 4.061 4.320 0.001 0.000 0.216 548 A C 2.089 179.656 177.584 -0.030 0.000 1.195 548 A CA 1.404 53.425 52.037 -0.027 0.000 0.622 548 A CB -0.546 18.438 19.000 -0.027 0.000 0.831 548 A HN 0.332 nan 8.150 nan 0.000 0.444 549 Q N -1.042 118.734 119.800 -0.040 0.000 2.084 549 Q HA -0.142 4.198 4.340 0.001 0.000 0.202 549 Q C 2.416 178.386 176.000 -0.051 0.000 0.978 549 Q CA 1.315 57.089 55.803 -0.049 0.000 0.844 549 Q CB -0.346 28.355 28.738 -0.063 0.000 0.898 549 Q HN 0.688 nan 8.270 nan 0.000 0.426 550 A N 0.154 122.945 122.820 -0.049 0.000 1.908 550 A HA -0.237 4.083 4.320 0.001 0.000 0.218 550 A C 2.137 179.711 177.584 -0.017 0.000 1.181 550 A CA 1.929 53.941 52.037 -0.042 0.000 0.627 550 A CB -0.845 18.133 19.000 -0.037 0.000 0.818 550 A HN 0.394 nan 8.150 nan 0.000 0.445 551 S N -0.145 115.548 115.700 -0.012 0.000 2.368 551 S HA -0.206 4.264 4.470 0.001 0.000 0.225 551 S C 1.634 176.240 174.600 0.010 0.000 1.030 551 S CA 1.824 60.025 58.200 0.001 0.000 0.999 551 S CB -0.578 62.621 63.200 -0.003 0.000 0.844 551 S HN 0.563 nan 8.310 nan 0.000 0.459 552 D N 1.373 121.773 120.400 -0.001 0.000 2.123 552 D HA -0.066 4.575 4.640 0.001 0.000 0.196 552 D C 1.892 178.210 176.300 0.031 0.000 0.992 552 D CA 1.044 55.048 54.000 0.006 0.000 0.833 552 D CB -0.711 40.081 40.800 -0.012 0.000 0.954 552 D HN 0.367 nan 8.370 nan 0.000 0.455 553 N N 0.304 119.018 118.700 0.022 0.000 2.142 553 N HA -0.045 4.695 4.740 0.001 0.000 0.186 553 N C 1.644 177.282 175.510 0.214 0.000 1.023 553 N CA 0.579 53.685 53.050 0.093 0.000 0.852 553 N CB -0.009 38.424 38.487 -0.089 0.000 0.998 553 N HN 0.156 nan 8.380 nan 0.000 0.424 554 R N 0.370 120.940 120.500 0.117 0.000 2.127 554 R HA -0.113 4.227 4.340 0.001 0.000 0.238 554 R C 1.947 178.288 176.300 0.068 0.000 1.134 554 R CA 1.226 57.383 56.100 0.095 0.000 0.975 554 R CB -0.108 30.223 30.300 0.052 0.000 0.865 554 R HN 0.465 nan 8.270 nan 0.000 0.447 555 E N 0.570 120.804 120.200 0.058 0.000 2.086 555 E HA -0.114 4.237 4.350 0.001 0.000 0.190 555 E C 1.710 178.333 176.600 0.038 0.000 0.975 555 E CA 0.509 56.931 56.400 0.037 0.000 0.813 555 E CB 0.157 29.872 29.700 0.026 0.000 0.768 555 E HN 0.071 nan 8.360 nan 0.000 0.457 556 I N 2.327 122.934 120.570 0.062 0.000 2.286 556 I HA -0.213 3.958 4.170 0.001 0.000 0.248 556 I C 1.998 178.126 176.117 0.017 0.000 1.115 556 I CA 1.441 62.775 61.300 0.057 0.000 1.392 556 I CB -0.480 37.580 38.000 0.100 0.000 1.065 556 I HN 0.213 nan 8.210 nan 0.000 0.418 557 D N 0.314 120.724 120.400 0.017 0.000 2.178 557 D HA -0.241 4.399 4.640 0.001 0.000 0.201 557 D C 2.228 178.486 176.300 -0.070 0.000 0.980 557 D CA 1.319 55.230 54.000 -0.149 0.000 0.842 557 D CB -0.035 40.665 40.800 -0.166 0.000 0.948 557 D HN 0.261 nan 8.370 nan 0.000 0.472 558 K N 0.037 120.428 120.400 -0.015 0.000 1.984 558 K HA -0.115 4.205 4.320 0.001 0.000 0.209 558 K C 2.287 178.890 176.600 0.004 0.000 1.046 558 K CA 0.910 57.195 56.287 -0.002 0.000 0.934 558 K CB -0.004 32.501 32.500 0.009 0.000 0.717 558 K HN 0.015 nan 8.250 nan 0.000 0.438 559 R N 0.165 120.668 120.500 0.006 0.000 2.105 559 R HA -0.123 4.218 4.340 0.001 0.000 0.239 559 R C 2.423 178.736 176.300 0.022 0.000 1.135 559 R CA 1.764 57.873 56.100 0.014 0.000 0.967 559 R CB -0.302 30.004 30.300 0.010 0.000 0.861 559 R HN 0.349 nan 8.270 nan 0.000 0.442 560 M N 0.791 120.387 119.600 -0.007 0.000 2.279 560 M HA -0.128 4.352 4.480 0.001 0.000 0.264 560 M C 0.886 177.256 176.300 0.118 0.000 1.062 560 M CA 1.459 56.757 55.300 -0.005 0.000 1.099 560 M CB 0.085 32.605 32.600 -0.133 0.000 1.394 560 M HN 0.086 nan 8.290 nan 0.000 0.426 561 N N -0.658 118.077 118.700 0.058 0.000 2.415 561 N HA 0.009 4.750 4.740 0.001 0.000 0.176 561 N C 1.505 177.047 175.510 0.052 0.000 1.042 561 N CA 0.821 53.907 53.050 0.060 0.000 0.902 561 N CB -0.143 38.358 38.487 0.022 0.000 0.986 561 N HN 0.212 nan 8.380 nan 0.000 0.447 562 S N 0.836 116.565 115.700 0.048 0.000 2.419 562 S HA 0.059 4.529 4.470 0.001 0.000 0.233 562 S C 1.827 176.454 174.600 0.044 0.000 1.016 562 S CA 0.662 58.885 58.200 0.038 0.000 0.974 562 S CB -0.016 63.203 63.200 0.032 0.000 0.786 562 S HN 0.305 nan 8.310 nan 0.000 0.492 563 L N 0.578 121.847 121.223 0.076 0.000 2.416 563 L HA 0.121 4.462 4.340 0.001 0.000 0.216 563 L C 2.075 178.956 176.870 0.017 0.000 1.098 563 L CA 0.456 55.338 54.840 0.070 0.000 0.840 563 L CB -0.408 41.735 42.059 0.139 0.000 0.981 563 L HN 0.214 nan 8.230 nan 0.000 0.462 564 K N 0.758 121.164 120.400 0.010 0.000 2.044 564 K HA -0.170 4.150 4.320 0.001 0.000 0.210 564 K C -0.373 176.200 176.600 -0.046 0.000 1.049 564 K CA 1.432 57.681 56.287 -0.064 0.000 0.927 564 K CB -1.343 31.134 32.500 -0.038 0.000 0.713 564 K HN 0.265 nan 8.250 nan 0.000 0.443 565 P HA -0.175 nan 4.420 nan 0.000 0.212 565 P C 0.748 178.040 177.300 -0.013 0.000 1.178 565 P CA 1.451 64.542 63.100 -0.016 0.000 0.915 565 P CB -0.074 31.622 31.700 -0.007 0.000 0.788 566 D N -0.659 119.739 120.400 -0.003 0.000 2.116 566 D HA -0.150 4.491 4.640 0.001 0.000 0.193 566 D C 2.131 178.447 176.300 0.026 0.000 0.998 566 D CA 1.058 55.062 54.000 0.006 0.000 0.836 566 D CB -0.951 39.858 40.800 0.015 0.000 0.951 566 D HN 0.139 nan 8.370 nan 0.000 0.449 567 L N 0.005 121.242 121.223 0.024 0.000 1.990 567 L HA -0.255 4.085 4.340 0.001 0.000 0.213 567 L C 2.591 179.522 176.870 0.102 0.000 1.072 567 L CA 1.302 56.191 54.840 0.083 0.000 0.755 567 L CB -0.439 41.593 42.059 -0.046 0.000 0.889 567 L HN 0.064 nan 8.230 nan 0.000 0.432 568 M N -0.705 118.903 119.600 0.014 0.000 2.088 568 M HA -0.278 4.202 4.480 0.001 0.000 0.256 568 M C 2.363 178.644 176.300 -0.032 0.000 1.071 568 M CA 1.858 57.150 55.300 -0.013 0.000 1.097 568 M CB -0.294 32.288 32.600 -0.030 0.000 1.315 568 M HN 0.124 nan 8.290 nan 0.000 0.406 569 Q N -0.046 119.735 119.800 -0.031 0.000 2.020 569 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 569 Q C 2.249 178.201 176.000 -0.081 0.000 0.982 569 Q CA 1.743 57.513 55.803 -0.055 0.000 0.838 569 Q CB -0.942 27.765 28.738 -0.052 0.000 0.899 569 Q HN 0.498 nan 8.270 nan 0.000 0.423 570 L N 1.145 122.337 121.223 -0.051 0.000 2.042 570 L HA -0.200 4.141 4.340 0.001 0.000 0.210 570 L C 2.598 179.334 176.870 -0.223 0.000 1.076 570 L CA 1.722 56.518 54.840 -0.073 0.000 0.749 570 L CB -0.790 41.335 42.059 0.110 0.000 0.893 570 L HN 0.242 nan 8.230 nan 0.000 0.432 571 R N 0.452 120.747 120.500 -0.342 0.000 2.080 571 R HA -0.210 4.130 4.340 0.001 0.000 0.236 571 R C 2.201 178.351 176.300 -0.249 0.000 1.137 571 R CA 1.868 57.638 56.100 -0.551 0.000 0.943 571 R CB -0.327 29.742 30.300 -0.385 0.000 0.846 571 R HN 0.329 nan 8.270 nan 0.000 0.431 572 K N 0.285 120.598 120.400 -0.145 0.000 2.001 572 K HA -0.143 4.177 4.320 0.001 0.000 0.214 572 K C 2.293 178.855 176.600 -0.063 0.000 1.050 572 K CA 1.835 58.069 56.287 -0.089 0.000 0.934 572 K CB -0.255 32.200 32.500 -0.075 0.000 0.718 572 K HN 0.180 nan 8.250 nan 0.000 0.443 573 I N 1.309 121.840 120.570 -0.066 0.000 2.091 573 I HA -0.338 3.832 4.170 0.001 0.000 0.239 573 I C 2.595 178.813 176.117 0.168 0.000 1.061 573 I CA 1.524 62.827 61.300 0.006 0.000 1.317 573 I CB -1.033 36.907 38.000 -0.100 0.000 1.031 573 I HN 0.329 nan 8.210 nan 0.000 0.401 574 R N 1.129 121.684 120.500 0.092 0.000 2.103 574 R HA -0.229 4.111 4.340 0.001 0.000 0.242 574 R C 1.694 178.083 176.300 0.147 0.000 1.142 574 R CA 2.232 58.425 56.100 0.155 0.000 0.960 574 R CB -0.502 29.818 30.300 0.034 0.000 0.858 574 R HN 0.355 nan 8.270 nan 0.000 0.439 575 D N 0.203 120.629 120.400 0.044 0.000 2.178 575 D HA -0.153 4.487 4.640 0.001 0.000 0.201 575 D C 1.901 178.243 176.300 0.071 0.000 0.980 575 D CA 1.006 55.029 54.000 0.038 0.000 0.842 575 D CB -0.104 40.687 40.800 -0.014 0.000 0.948 575 D HN 0.211 nan 8.370 nan 0.000 0.472 576 Q N -0.777 119.065 119.800 0.070 0.000 2.049 576 Q HA -0.092 4.248 4.340 0.001 0.000 0.198 576 Q C 1.683 177.733 176.000 0.085 0.000 0.971 576 Q CA 1.256 57.067 55.803 0.013 0.000 0.833 576 Q CB -0.421 28.262 28.738 -0.092 0.000 0.896 576 Q HN 0.437 nan 8.270 nan 0.000 0.434 577 Y N -0.067 120.327 120.300 0.156 0.000 2.207 577 Y HA -0.221 4.329 4.550 0.001 0.000 0.287 577 Y C 1.942 177.944 175.900 0.170 0.000 1.156 577 Y CA 1.196 59.435 58.100 0.231 0.000 1.182 577 Y CB -0.173 38.383 38.460 0.160 0.000 0.979 577 Y HN 0.100 nan 8.280 nan 0.000 0.521 578 L N -1.187 120.194 121.223 0.263 0.000 1.989 578 L HA -0.251 4.089 4.340 0.001 0.000 0.211 578 L C 2.287 179.251 176.870 0.157 0.000 1.071 578 L CA 1.204 56.146 54.840 0.171 0.000 0.749 578 L CB -0.956 41.171 42.059 0.114 0.000 0.890 578 L HN 0.094 nan 8.230 nan 0.000 0.431 579 V N -1.223 118.775 119.914 0.139 0.000 2.332 579 V HA -0.302 3.819 4.120 0.001 0.000 0.248 579 V C 2.109 178.321 176.094 0.197 0.000 1.055 579 V CA 1.871 64.243 62.300 0.120 0.000 1.038 579 V CB -0.692 31.169 31.823 0.065 0.000 0.651 579 V HN 0.581 nan 8.190 nan 0.000 0.450 580 W N 0.723 122.016 121.300 -0.012 0.000 2.352 580 W HA -0.140 4.520 4.660 0.001 0.000 0.322 580 W C 2.293 178.820 176.519 0.014 0.000 1.208 580 W CA 1.573 58.904 57.345 -0.024 0.000 1.286 580 W CB -0.986 28.428 29.460 -0.076 0.000 1.167 580 W HN 0.166 nan 8.180 nan 0.000 0.469 581 L N -0.125 121.182 121.223 0.140 0.000 2.127 581 L HA -0.276 4.064 4.340 0.001 0.000 0.211 581 L C 2.334 179.250 176.870 0.077 0.000 1.089 581 L CA 1.853 56.702 54.840 0.016 0.000 0.757 581 L CB -1.285 40.810 42.059 0.060 0.000 0.899 581 L HN -0.058 nan 8.230 nan 0.000 0.434 582 T N -0.612 114.009 114.554 0.113 0.000 2.777 582 T HA -0.227 4.124 4.350 0.001 0.000 0.266 582 T C 1.838 176.587 174.700 0.081 0.000 1.040 582 T CA 1.698 63.852 62.100 0.091 0.000 1.141 582 T CB -0.156 68.763 68.868 0.085 0.000 0.868 582 T HN 0.556 nan 8.240 nan 0.000 0.444 583 Q N 0.827 120.691 119.800 0.107 0.000 2.172 583 Q HA 0.073 4.413 4.340 0.001 0.000 0.200 583 Q C 0.927 176.980 176.000 0.088 0.000 0.964 583 Q CA 0.794 56.656 55.803 0.097 0.000 0.855 583 Q CB -0.170 28.640 28.738 0.120 0.000 0.918 583 Q HN 0.277 nan 8.270 nan 0.000 0.444 584 K N 0.449 120.901 120.400 0.086 0.000 2.286 584 K HA 0.050 4.371 4.320 0.001 0.000 0.256 584 K C 1.292 177.908 176.600 0.026 0.000 0.999 584 K CA 0.300 56.605 56.287 0.030 0.000 0.908 584 K CB 0.288 32.747 32.500 -0.069 0.000 0.981 584 K HN 0.309 nan 8.250 nan 0.000 0.500 585 G N 1.129 109.939 108.800 0.015 0.000 2.485 585 G HA2 -0.229 3.732 3.960 0.001 0.000 0.221 585 G HA3 -0.229 3.732 3.960 0.001 0.000 0.221 585 G C 0.458 175.373 174.900 0.025 0.000 1.115 585 G CA 0.885 45.996 45.100 0.018 0.000 0.751 585 G HN 0.757 nan 8.290 nan 0.000 0.567 586 A N -0.222 122.617 122.820 0.031 0.000 2.586 586 A HA 0.503 4.824 4.320 0.001 0.000 0.231 586 A C 0.722 178.346 177.584 0.068 0.000 1.055 586 A CA 0.597 52.676 52.037 0.071 0.000 0.756 586 A CB 0.160 19.226 19.000 0.110 0.000 0.988 586 A HN 0.519 nan 8.150 nan 0.000 0.509 587 R N -0.012 120.523 120.500 0.058 0.000 2.762 587 R HA 0.214 4.554 4.340 0.001 0.000 0.271 587 R C 0.611 176.907 176.300 -0.006 0.000 1.038 587 R CA -0.725 55.392 56.100 0.028 0.000 0.906 587 R CB 0.443 30.749 30.300 0.010 0.000 1.259 587 R HN 0.762 nan 8.270 nan 0.000 0.457 588 Q N 1.779 121.571 119.800 -0.012 0.000 1.914 588 Q HA -0.291 4.050 4.340 0.001 0.000 0.222 588 Q C 1.719 177.674 176.000 -0.075 0.000 1.031 588 Q CA 2.667 58.453 55.803 -0.028 0.000 0.886 588 Q CB -0.260 28.464 28.738 -0.022 0.000 0.982 588 Q HN 0.493 nan 8.270 nan 0.000 0.417 589 K N -0.246 120.098 120.400 -0.093 0.000 2.077 589 K HA -0.312 4.008 4.320 0.001 0.000 0.213 589 K C 2.157 178.621 176.600 -0.226 0.000 1.051 589 K CA 2.230 58.439 56.287 -0.130 0.000 0.929 589 K CB -0.290 32.138 32.500 -0.119 0.000 0.715 589 K HN 0.160 nan 8.250 nan 0.000 0.451 590 K N 0.542 120.745 120.400 -0.328 0.000 2.097 590 K HA -0.018 4.302 4.320 0.001 0.000 0.205 590 K C 2.086 178.234 176.600 -0.753 0.000 1.050 590 K CA 1.057 56.935 56.287 -0.681 0.000 0.938 590 K CB -0.046 31.943 32.500 -0.852 0.000 0.718 590 K HN 0.185 nan 8.250 nan 0.000 0.442 591 I N 1.437 121.841 120.570 -0.277 0.000 2.118 591 I HA -0.388 3.783 4.170 0.001 0.000 0.241 591 I C 1.535 177.644 176.117 -0.013 0.000 1.070 591 I CA 1.491 62.826 61.300 0.058 0.000 1.327 591 I CB -0.459 37.595 38.000 0.090 0.000 1.034 591 I HN 0.272 nan 8.210 nan 0.000 0.405 592 N N 0.765 119.413 118.700 -0.087 0.000 2.149 592 N HA -0.185 4.555 4.740 0.001 0.000 0.188 592 N C 1.650 177.105 175.510 -0.092 0.000 1.019 592 N CA 1.196 54.202 53.050 -0.073 0.000 0.857 592 N CB -0.301 38.145 38.487 -0.069 0.000 0.997 592 N HN 0.431 nan 8.380 nan 0.000 0.426 593 E N -0.464 119.614 120.200 -0.203 0.000 2.058 593 E HA -0.180 4.170 4.350 0.001 0.000 0.194 593 E C 1.250 177.793 176.600 -0.095 0.000 0.997 593 E CA 0.898 57.162 56.400 -0.226 0.000 0.801 593 E CB -0.198 29.236 29.700 -0.443 0.000 0.746 593 E HN 0.504 nan 8.360 nan 0.000 0.450 594 W N 0.386 121.658 121.300 -0.047 0.000 2.595 594 W HA 0.017 4.678 4.660 0.001 0.000 0.257 594 W C 1.473 177.950 176.519 -0.071 0.000 1.267 594 W CA 0.602 57.915 57.345 -0.053 0.000 1.300 594 W CB -0.180 29.240 29.460 -0.067 0.000 1.120 594 W HN 0.101 nan 8.180 nan 0.000 0.618 595 L N -0.093 121.172 121.223 0.071 0.000 2.667 595 L HA 0.322 4.663 4.340 0.001 0.000 0.232 595 L C 1.369 178.284 176.870 0.075 0.000 1.138 595 L CA 0.278 55.054 54.840 -0.106 0.000 0.921 595 L CB -0.715 41.178 42.059 -0.277 0.000 1.180 595 L HN -0.015 nan 8.230 nan 0.000 0.487 596 G N 2.042 110.894 108.800 0.086 0.000 2.372 596 G HA2 -0.274 3.687 3.960 0.001 0.000 0.297 596 G HA3 -0.274 3.687 3.960 0.001 0.000 0.297 596 G C -0.121 174.813 174.900 0.057 0.000 1.005 596 G CA 0.103 45.250 45.100 0.079 0.000 1.173 596 G HN 0.337 nan 8.290 nan 0.000 0.511 597 I N -0.326 120.257 120.570 0.022 0.000 2.441 597 I HA 0.500 4.671 4.170 0.001 0.000 0.295 597 I C 0.521 176.637 176.117 -0.002 0.000 0.994 597 I CA -0.676 60.633 61.300 0.015 0.000 1.144 597 I CB 1.781 39.785 38.000 0.005 0.000 1.314 597 I HN 0.135 nan 8.210 nan 0.000 0.445 598 K N 0.000 120.403 120.400 0.004 0.000 2.780 598 K HA 0.000 4.320 4.320 0.001 0.000 0.191 598 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 598 K CB 0.000 32.501 32.500 0.001 0.000 1.064 598 K HN 0.000 nan 8.250 nan 0.000 0.543