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 3ki1_1_A DATA FIRST_RESID 423 DATA SEQUENCE GSHMAVITPQ GVTNWTYQEL EATHQALTRE GYVFVGYHGT NHVAAQTIVN DATA SEQUENCE RIAPXXXXXX XXXXEKWGGL YVATHAEVAH GYARIKEGTG EYGLPTRAER DATA SEQUENCE DARGVMLRVY IPRASLERFY RTNTPLENAE EHITQVIGHS LPLRNEAFTG DATA SEQUENCE PESAGGEDET VIGWDMAIHA VAIPSTIPGN AYEELAIDEE AVAKEQSIST DATA SEQUENCE KPPYKE 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 423 G HA2 0.000 nan 3.960 nan 0.000 0.244 423 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 423 G C 0.000 174.887 174.900 -0.022 0.000 0.946 423 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 424 S N -0.989 114.664 115.700 -0.078 0.000 2.395 424 S HA 0.019 4.490 4.470 0.001 0.000 0.225 424 S C 0.657 175.145 174.600 -0.187 0.000 1.027 424 S CA 0.864 58.963 58.200 -0.169 0.000 0.965 424 S CB -0.297 62.739 63.200 -0.273 0.000 0.812 424 S HN 0.560 nan 8.310 nan 0.000 0.482 425 H N 1.403 120.529 119.070 0.094 0.000 2.911 425 H HA 0.632 5.188 4.556 0.001 0.000 0.273 425 H C -0.660 174.806 175.328 0.229 0.000 1.157 425 H CA 0.111 56.264 56.048 0.175 0.000 1.402 425 H CB 0.443 30.296 29.762 0.153 0.000 1.463 425 H HN 0.399 nan 8.280 nan 0.000 0.475 426 M N 2.411 122.190 119.600 0.297 0.000 2.265 426 M HA 0.416 4.897 4.480 0.001 0.000 0.262 426 M C -1.269 175.052 176.300 0.034 0.000 1.026 426 M CA -0.356 54.997 55.300 0.089 0.000 0.987 426 M CB 1.187 33.799 32.600 0.020 0.000 1.937 426 M HN 0.449 nan 8.290 nan 0.000 0.481 427 A N 3.453 126.114 122.820 -0.266 0.000 2.531 427 A HA 0.535 4.855 4.320 0.001 0.000 0.236 427 A C -0.637 176.864 177.584 -0.138 0.000 1.062 427 A CA -0.166 51.703 52.037 -0.281 0.000 0.760 427 A CB 0.069 18.546 19.000 -0.872 0.000 0.995 427 A HN 0.822 nan 8.150 nan 0.000 0.501 428 V N 4.507 124.397 119.914 -0.039 0.000 2.378 428 V HA 0.266 4.387 4.120 0.001 0.000 0.288 428 V C -0.012 176.077 176.094 -0.008 0.000 1.016 428 V CA -0.177 62.111 62.300 -0.020 0.000 0.840 428 V CB 1.192 33.022 31.823 0.013 0.000 0.994 428 V HN 0.704 nan 8.190 nan 0.000 0.431 429 I N 5.407 125.971 120.570 -0.011 0.000 2.352 429 I HA 0.401 4.572 4.170 0.001 0.000 0.290 429 I C 0.780 176.917 176.117 0.033 0.000 1.036 429 I CA 0.294 61.607 61.300 0.022 0.000 1.336 429 I CB 1.415 39.438 38.000 0.037 0.000 1.407 429 I HN 0.774 nan 8.210 nan 0.000 0.497 430 T N 2.692 117.254 114.554 0.013 0.000 2.926 430 T HA 0.454 4.804 4.350 0.001 0.000 0.289 430 T C -2.191 172.404 174.700 -0.176 0.000 1.054 430 T CA -2.042 60.036 62.100 -0.036 0.000 1.015 430 T CB 1.940 70.787 68.868 -0.036 0.000 1.167 430 T HN 0.186 nan 8.240 nan 0.000 0.526 431 P HA -0.007 nan 4.420 nan 0.000 0.221 431 P C 0.826 177.870 177.300 -0.425 0.000 1.145 431 P CA 0.910 63.483 63.100 -0.877 0.000 0.795 431 P CB 0.026 31.420 31.700 -0.509 0.000 0.775 432 Q N -0.841 118.843 119.800 -0.194 0.000 2.222 432 Q HA 0.417 4.757 4.340 0.001 0.000 0.206 432 Q C 0.825 176.808 176.000 -0.029 0.000 0.877 432 Q CA 0.267 56.019 55.803 -0.085 0.000 0.958 432 Q CB -0.135 28.575 28.738 -0.047 0.000 1.075 432 Q HN 0.154 nan 8.270 nan 0.000 0.483 433 G N -1.333 107.451 108.800 -0.025 0.000 2.566 433 G HA2 -0.170 3.790 3.960 0.001 0.000 0.599 433 G HA3 -0.170 3.790 3.960 0.001 0.000 0.599 433 G C -0.978 173.951 174.900 0.048 0.000 1.292 433 G CA -0.752 44.371 45.100 0.037 0.000 0.922 433 G HN 0.016 nan 8.290 nan 0.000 0.514 434 V N 1.425 121.386 119.914 0.079 0.000 2.555 434 V HA 0.578 4.698 4.120 0.001 0.000 0.286 434 V C 1.291 177.449 176.094 0.107 0.000 1.044 434 V CA 0.860 63.209 62.300 0.083 0.000 1.026 434 V CB 0.664 32.553 31.823 0.110 0.000 0.981 434 V HN 1.514 nan 8.190 nan 0.000 0.480 435 T N 0.610 115.222 114.554 0.096 0.000 2.910 435 T HA 0.508 4.859 4.350 0.001 0.000 0.287 435 T C 0.025 174.822 174.700 0.161 0.000 1.050 435 T CA -0.673 61.496 62.100 0.115 0.000 1.011 435 T CB 1.077 69.988 68.868 0.072 0.000 1.195 435 T HN 0.638 nan 8.240 nan 0.000 0.540 436 N N 0.028 118.828 118.700 0.167 0.000 2.738 436 N HA -0.131 4.609 4.740 0.001 0.000 0.249 436 N C -1.329 174.407 175.510 0.376 0.000 1.047 436 N CA 1.036 54.208 53.050 0.204 0.000 0.707 436 N CB -1.220 37.355 38.487 0.147 0.000 0.937 436 N HN 0.711 nan 8.380 nan 0.000 0.545 437 W N 1.239 122.577 121.300 0.062 0.000 2.525 437 W HA 0.237 4.897 4.660 0.001 0.000 0.294 437 W C -0.321 176.236 176.519 0.063 0.000 1.044 437 W CA -0.413 56.970 57.345 0.064 0.000 1.169 437 W CB 0.630 30.131 29.460 0.068 0.000 1.042 437 W HN 0.120 nan 8.180 nan 0.000 0.316 438 T N 0.161 114.604 114.554 -0.185 0.000 2.881 438 T HA 0.140 4.491 4.350 0.001 0.000 0.278 438 T C 0.581 175.047 174.700 -0.390 0.000 0.982 438 T CA -0.171 61.815 62.100 -0.189 0.000 0.989 438 T CB 1.719 70.523 68.868 -0.107 0.000 1.058 438 T HN 0.389 nan 8.240 nan 0.000 0.529 439 Y N 0.626 120.761 120.300 -0.274 0.000 2.165 439 Y HA -0.161 4.389 4.550 0.001 0.000 0.286 439 Y C 2.865 178.587 175.900 -0.298 0.000 1.155 439 Y CA 2.237 60.175 58.100 -0.269 0.000 1.164 439 Y CB -0.332 38.035 38.460 -0.155 0.000 0.978 439 Y HN 0.868 nan 8.280 nan 0.000 0.513 440 Q N 0.197 119.798 119.800 -0.332 0.000 2.096 440 Q HA -0.249 4.092 4.340 0.001 0.000 0.204 440 Q C 1.959 177.655 176.000 -0.506 0.000 0.982 440 Q CA 2.161 57.745 55.803 -0.365 0.000 0.850 440 Q CB -0.149 28.480 28.738 -0.181 0.000 0.901 440 Q HN 0.676 nan 8.270 nan 0.000 0.422 441 E N 0.197 120.048 120.200 -0.582 0.000 2.047 441 E HA -0.201 4.150 4.350 0.001 0.000 0.191 441 E C 2.073 178.147 176.600 -0.875 0.000 0.987 441 E CA 1.096 57.075 56.400 -0.703 0.000 0.799 441 E CB -0.159 29.118 29.700 -0.704 0.000 0.752 441 E HN 0.284 nan 8.360 nan 0.000 0.449 442 L N 1.739 122.258 121.223 -1.173 0.000 2.012 442 L HA -0.201 4.140 4.340 0.001 0.000 0.210 442 L C 2.256 178.860 176.870 -0.443 0.000 1.073 442 L CA 1.897 56.285 54.840 -0.752 0.000 0.748 442 L CB -0.428 41.281 42.059 -0.585 0.000 0.891 442 L HN 0.044 nan 8.230 nan 0.000 0.431 443 E N 0.022 119.803 120.200 -0.697 0.000 2.085 443 E HA -0.238 4.112 4.350 0.001 0.000 0.194 443 E C 2.043 178.519 176.600 -0.207 0.000 0.994 443 E CA 1.445 57.555 56.400 -0.482 0.000 0.801 443 E CB -0.165 29.133 29.700 -0.671 0.000 0.743 443 E HN 0.626 nan 8.360 nan 0.000 0.453 444 A N 0.195 122.862 122.820 -0.254 0.000 1.933 444 A HA -0.148 4.173 4.320 0.001 0.000 0.218 444 A C 2.426 179.956 177.584 -0.090 0.000 1.175 444 A CA 2.094 54.038 52.037 -0.155 0.000 0.628 444 A CB -0.853 18.030 19.000 -0.194 0.000 0.814 444 A HN 0.334 nan 8.150 nan 0.000 0.444 445 T N -1.383 113.128 114.554 -0.071 0.000 2.777 445 T HA -0.146 4.205 4.350 0.001 0.000 0.266 445 T C 1.858 176.529 174.700 -0.048 0.000 1.040 445 T CA 1.790 63.888 62.100 -0.003 0.000 1.141 445 T CB -0.430 68.535 68.868 0.162 0.000 0.868 445 T HN 0.791 nan 8.240 nan 0.000 0.444 446 H N 1.252 120.273 119.070 -0.082 0.000 2.319 446 H HA -0.066 4.491 4.556 0.001 0.000 0.299 446 H C 2.416 177.723 175.328 -0.034 0.000 1.092 446 H CA 1.587 57.610 56.048 -0.041 0.000 1.302 446 H CB -0.058 29.718 29.762 0.024 0.000 1.373 446 H HN 0.117 nan 8.280 nan 0.000 0.497 447 Q N 0.176 119.956 119.800 -0.032 0.000 2.084 447 Q HA -0.064 4.277 4.340 0.001 0.000 0.202 447 Q C 2.614 178.554 176.000 -0.100 0.000 0.978 447 Q CA 1.254 57.021 55.803 -0.061 0.000 0.844 447 Q CB -0.797 27.937 28.738 -0.006 0.000 0.898 447 Q HN 0.629 nan 8.270 nan 0.000 0.426 448 A N 0.921 123.685 122.820 -0.094 0.000 1.883 448 A HA -0.156 4.165 4.320 0.001 0.000 0.217 448 A C 2.301 179.818 177.584 -0.112 0.000 1.186 448 A CA 1.237 53.224 52.037 -0.084 0.000 0.624 448 A CB -0.824 18.133 19.000 -0.071 0.000 0.822 448 A HN 0.320 nan 8.150 nan 0.000 0.444 449 L N -0.710 120.394 121.223 -0.199 0.000 2.042 449 L HA -0.192 4.149 4.340 0.001 0.000 0.210 449 L C 2.844 179.668 176.870 -0.075 0.000 1.076 449 L CA 1.830 56.535 54.840 -0.225 0.000 0.749 449 L CB -0.816 40.927 42.059 -0.527 0.000 0.893 449 L HN 0.382 nan 8.230 nan 0.000 0.432 450 T N -0.730 113.728 114.554 -0.159 0.000 2.684 450 T HA -0.210 4.141 4.350 0.001 0.000 0.267 450 T C 1.959 176.642 174.700 -0.028 0.000 1.036 450 T CA 1.293 63.341 62.100 -0.087 0.000 1.148 450 T CB -0.213 68.572 68.868 -0.139 0.000 0.863 450 T HN 0.302 nan 8.240 nan 0.000 0.436 451 R N 0.720 121.200 120.500 -0.033 0.000 2.152 451 R HA -0.049 4.292 4.340 0.001 0.000 0.232 451 R C 2.220 178.524 176.300 0.007 0.000 1.117 451 R CA 1.073 57.165 56.100 -0.014 0.000 0.981 451 R CB -0.141 30.148 30.300 -0.018 0.000 0.870 451 R HN 0.331 nan 8.270 nan 0.000 0.451 452 E N -0.315 119.907 120.200 0.036 0.000 2.489 452 E HA 0.014 4.365 4.350 0.001 0.000 0.193 452 E C 0.586 177.250 176.600 0.107 0.000 1.057 452 E CA 0.608 57.066 56.400 0.096 0.000 0.866 452 E CB 0.345 30.131 29.700 0.144 0.000 0.916 452 E HN 0.410 nan 8.360 nan 0.000 0.500 453 G N -0.342 108.485 108.800 0.044 0.000 2.132 453 G HA2 -0.290 3.670 3.960 0.001 0.000 0.228 453 G HA3 -0.290 3.670 3.960 0.001 0.000 0.228 453 G C -0.389 174.401 174.900 -0.182 0.000 1.000 453 G CA 0.167 45.224 45.100 -0.071 0.000 0.693 453 G HN 0.250 nan 8.290 nan 0.000 0.515 454 Y N -1.035 119.249 120.300 -0.028 0.000 2.376 454 Y HA 0.615 5.166 4.550 0.001 0.000 0.325 454 Y C 0.599 176.554 175.900 0.092 0.000 1.199 454 Y CA -0.940 57.177 58.100 0.029 0.000 1.206 454 Y CB 2.140 40.617 38.460 0.029 0.000 1.229 454 Y HN 0.100 nan 8.280 nan 0.000 0.480 455 V N 3.581 123.639 119.914 0.240 0.000 2.638 455 V HA 0.196 4.316 4.120 0.001 0.000 0.306 455 V C -0.779 175.360 176.094 0.074 0.000 1.052 455 V CA -1.224 61.153 62.300 0.129 0.000 0.885 455 V CB 1.644 33.412 31.823 -0.091 0.000 0.999 455 V HN 0.584 nan 8.190 nan 0.000 0.424 456 F N 5.487 125.327 119.950 -0.184 0.000 2.538 456 F HA 0.382 4.910 4.527 0.001 0.000 0.371 456 F C 0.962 176.543 175.800 -0.365 0.000 1.087 456 F CA 0.421 58.056 58.000 -0.608 0.000 1.250 456 F CB 1.360 40.071 39.000 -0.482 0.000 1.110 456 F HN 0.342 nan 8.300 nan 0.000 0.570 457 V N 2.510 121.787 119.914 -1.062 0.000 3.502 457 V HA 0.748 4.869 4.120 0.001 0.000 0.288 457 V C 0.453 176.051 176.094 -0.826 0.000 1.461 457 V CA 0.468 62.318 62.300 -0.749 0.000 1.029 457 V CB -0.201 31.378 31.823 -0.408 0.000 0.843 457 V HN 1.296 nan 8.190 nan 0.000 0.438 458 G N -0.835 107.035 108.800 -1.549 0.000 2.336 458 G HA2 0.345 4.305 3.960 0.001 0.000 0.300 458 G HA3 0.345 4.305 3.960 0.001 0.000 0.300 458 G C -1.881 172.748 174.900 -0.451 0.000 1.375 458 G CA -0.745 43.873 45.100 -0.802 0.000 0.885 458 G HN 0.120 nan 8.290 nan 0.000 0.599 459 Y N -0.023 120.354 120.300 0.128 0.000 2.320 459 Y HA 0.654 5.204 4.550 0.001 0.000 0.324 459 Y C 0.541 176.579 175.900 0.229 0.000 1.190 459 Y CA -0.015 58.231 58.100 0.244 0.000 1.215 459 Y CB 1.858 40.474 38.460 0.260 0.000 1.221 459 Y HN 0.756 nan 8.280 nan 0.000 0.486 460 H N 0.842 120.106 119.070 0.323 0.000 2.727 460 H HA 0.584 5.140 4.556 0.001 0.000 0.330 460 H C -0.387 175.079 175.328 0.230 0.000 0.986 460 H CA -0.664 55.522 56.048 0.230 0.000 1.251 460 H CB 0.949 30.812 29.762 0.168 0.000 1.493 460 H HN 0.840 nan 8.280 nan 0.000 0.515 461 G N 3.010 111.734 108.800 -0.126 0.000 2.356 461 G HA2 0.500 4.460 3.960 0.001 0.000 0.322 461 G HA3 0.500 4.460 3.960 0.001 0.000 0.322 461 G C -0.810 174.004 174.900 -0.143 0.000 1.125 461 G CA -0.223 44.856 45.100 -0.034 0.000 0.885 461 G HN 0.683 nan 8.290 nan 0.000 0.467 462 T N -0.439 114.124 114.554 0.014 0.000 2.711 462 T HA 0.422 4.773 4.350 0.001 0.000 0.302 462 T C -0.285 174.461 174.700 0.077 0.000 1.373 462 T CA -0.627 61.502 62.100 0.048 0.000 1.000 462 T CB 0.893 69.836 68.868 0.126 0.000 1.483 462 T HN 0.866 nan 8.240 nan 0.000 0.499 463 N N 0.540 119.280 118.700 0.067 0.000 2.354 463 N HA 0.171 4.911 4.740 0.001 0.000 0.246 463 N C 1.368 176.905 175.510 0.045 0.000 1.285 463 N CA 0.344 53.428 53.050 0.056 0.000 0.925 463 N CB 0.145 38.635 38.487 0.004 0.000 1.174 463 N HN 0.830 nan 8.380 nan 0.000 0.478 464 H N -1.018 118.083 119.070 0.050 0.000 2.462 464 H HA -0.008 4.549 4.556 0.001 0.000 0.292 464 H C 1.182 176.534 175.328 0.041 0.000 1.049 464 H CA 1.108 57.183 56.048 0.045 0.000 1.334 464 H CB -0.492 29.291 29.762 0.035 0.000 1.404 464 H HN 0.321 nan 8.280 nan 0.000 0.544 465 V N 1.980 121.611 119.914 -0.472 0.000 2.283 465 V HA -0.158 3.962 4.120 0.001 0.000 0.243 465 V C 3.240 179.285 176.094 -0.080 0.000 1.039 465 V CA 1.693 63.838 62.300 -0.259 0.000 1.016 465 V CB -1.158 30.481 31.823 -0.307 0.000 0.650 465 V HN 0.608 nan 8.190 nan 0.000 0.449 466 A N 0.153 122.942 122.820 -0.051 0.000 1.940 466 A HA -0.149 4.172 4.320 0.001 0.000 0.219 466 A C 2.405 180.026 177.584 0.062 0.000 1.176 466 A CA 2.180 54.231 52.037 0.024 0.000 0.631 466 A CB -0.800 18.239 19.000 0.065 0.000 0.814 466 A HN 0.590 nan 8.150 nan 0.000 0.446 467 A N -0.910 121.956 122.820 0.076 0.000 1.902 467 A HA -0.209 4.111 4.320 0.001 0.000 0.217 467 A C 2.146 179.768 177.584 0.063 0.000 1.181 467 A CA 2.134 54.233 52.037 0.103 0.000 0.623 467 A CB -0.496 18.576 19.000 0.119 0.000 0.818 467 A HN 0.556 nan 8.150 nan 0.000 0.443 468 Q N -0.342 119.484 119.800 0.043 0.000 2.084 468 Q HA -0.108 4.232 4.340 0.001 0.000 0.202 468 Q C 1.984 177.992 176.000 0.014 0.000 0.978 468 Q CA 2.467 58.285 55.803 0.024 0.000 0.844 468 Q CB -0.872 27.881 28.738 0.025 0.000 0.898 468 Q HN 0.570 nan 8.270 nan 0.000 0.426 469 T N 0.577 115.139 114.554 0.015 0.000 2.684 469 T HA -0.117 4.234 4.350 0.001 0.000 0.267 469 T C 1.711 176.419 174.700 0.014 0.000 1.036 469 T CA 1.581 63.685 62.100 0.007 0.000 1.148 469 T CB -0.238 68.632 68.868 0.003 0.000 0.863 469 T HN 0.277 nan 8.240 nan 0.000 0.436 470 I N 0.572 121.161 120.570 0.031 0.000 2.286 470 I HA -0.105 4.066 4.170 0.001 0.000 0.245 470 I C 2.422 178.556 176.117 0.029 0.000 1.104 470 I CA 0.712 62.033 61.300 0.035 0.000 1.397 470 I CB -0.296 37.729 38.000 0.042 0.000 1.072 470 I HN 0.078 nan 8.210 nan 0.000 0.417 471 V N 1.295 121.224 119.914 0.024 0.000 2.407 471 V HA -0.260 3.861 4.120 0.001 0.000 0.248 471 V C 2.149 178.236 176.094 -0.011 0.000 1.055 471 V CA 1.756 64.057 62.300 0.002 0.000 1.049 471 V CB -0.861 30.948 31.823 -0.023 0.000 0.662 471 V HN 0.447 nan 8.190 nan 0.000 0.455 472 N N 0.226 118.921 118.700 -0.009 0.000 2.043 472 N HA -0.115 4.625 4.740 0.001 0.000 0.193 472 N C 1.121 176.625 175.510 -0.010 0.000 1.037 472 N CA 1.298 54.339 53.050 -0.014 0.000 0.851 472 N CB -0.101 38.378 38.487 -0.013 0.000 1.027 472 N HN 0.516 nan 8.380 nan 0.000 0.422 473 R N -0.475 120.024 120.500 -0.002 0.000 2.808 473 R HA 0.245 4.585 4.340 0.001 0.000 0.254 473 R C -1.721 174.589 176.300 0.016 0.000 1.145 473 R CA -0.362 55.739 56.100 0.003 0.000 1.066 473 R CB 0.494 30.787 30.300 -0.011 0.000 1.268 473 R HN -0.069 nan 8.270 nan 0.000 0.447 474 I N 3.873 124.470 120.570 0.043 0.000 2.452 474 I HA 0.442 4.612 4.170 0.001 0.000 0.287 474 I C 0.171 176.332 176.117 0.074 0.000 1.079 474 I CA 0.177 61.534 61.300 0.095 0.000 1.387 474 I CB 1.376 39.463 38.000 0.144 0.000 1.404 474 I HN 0.728 nan 8.210 nan 0.000 0.522 475 A N 8.184 131.010 122.820 0.009 0.000 2.574 475 A HA 0.810 5.130 4.320 0.001 0.000 0.297 475 A C -2.560 174.673 177.584 -0.585 0.000 1.062 475 A CA -1.172 50.761 52.037 -0.173 0.000 0.686 475 A CB 1.147 20.056 19.000 -0.152 0.000 1.285 475 A HN 0.471 nan 8.150 nan 0.000 0.403 488 K N 0.046 120.461 120.400 0.024 0.000 2.059 488 K HA -0.133 4.187 4.320 0.001 0.000 0.212 488 K C 0.616 177.032 176.600 -0.306 0.000 1.050 488 K CA 2.089 58.264 56.287 -0.186 0.000 0.927 488 K CB -0.297 32.044 32.500 -0.264 0.000 0.714 488 K HN 0.346 nan 8.250 nan 0.000 0.447 489 W N 1.200 122.557 121.300 0.096 0.000 3.194 489 W HA 0.330 4.991 4.660 0.001 0.000 0.408 489 W C 0.434 177.069 176.519 0.194 0.000 1.072 489 W CA -0.612 56.807 57.345 0.123 0.000 1.953 489 W CB 0.085 29.640 29.460 0.158 0.000 1.091 489 W HN 0.102 nan 8.180 nan 0.000 0.699 490 G N 0.953 109.930 108.800 0.296 0.000 2.491 490 G HA2 0.476 4.436 3.960 0.001 0.000 0.242 490 G HA3 0.476 4.436 3.960 0.001 0.000 0.242 490 G C 0.244 175.203 174.900 0.097 0.000 1.266 490 G CA 0.662 45.961 45.100 0.332 0.000 0.844 490 G HN 0.316 nan 8.290 nan 0.000 0.571 491 G N -0.342 108.387 108.800 -0.119 0.000 2.341 491 G HA2 0.432 4.393 3.960 0.001 0.000 0.293 491 G HA3 0.432 4.393 3.960 0.001 0.000 0.293 491 G C -1.702 172.659 174.900 -0.898 0.000 1.298 491 G CA -0.733 43.744 45.100 -1.038 0.000 0.868 491 G HN 1.167 nan 8.290 nan 0.000 0.540 492 L N 0.599 121.199 121.223 -1.039 0.000 2.265 492 L HA 0.753 5.093 4.340 0.001 0.000 0.288 492 L C -0.992 175.798 176.870 -0.134 0.000 1.058 492 L CA -0.969 53.593 54.840 -0.464 0.000 0.809 492 L CB 0.321 42.111 42.059 -0.450 0.000 1.179 492 L HN 0.469 nan 8.230 nan 0.000 0.429 493 Y N 4.768 125.040 120.300 -0.047 0.000 2.313 493 Y HA 0.560 5.111 4.550 0.001 0.000 0.332 493 Y C 0.364 176.350 175.900 0.144 0.000 1.071 493 Y CA -0.291 57.823 58.100 0.024 0.000 1.169 493 Y CB 1.461 39.906 38.460 -0.025 0.000 1.192 493 Y HN 0.514 nan 8.280 nan 0.000 0.487 494 V N -0.185 119.841 119.914 0.186 0.000 3.160 494 V HA 1.052 5.173 4.120 0.001 0.000 0.310 494 V C -1.115 175.085 176.094 0.176 0.000 1.181 494 V CA -1.307 61.111 62.300 0.197 0.000 1.047 494 V CB 1.795 33.683 31.823 0.108 0.000 1.068 494 V HN 0.873 nan 8.190 nan 0.000 0.441 495 A N 0.522 123.473 122.820 0.219 0.000 2.455 495 A HA 0.716 5.037 4.320 0.001 0.000 0.300 495 A C 0.547 178.307 177.584 0.294 0.000 1.040 495 A CA 0.087 52.269 52.037 0.242 0.000 0.697 495 A CB 1.656 20.822 19.000 0.277 0.000 1.265 495 A HN 1.832 nan 8.150 nan 0.000 0.407 496 T N -0.959 113.760 114.554 0.276 0.000 2.951 496 T HA -0.042 4.308 4.350 0.001 0.000 0.268 496 T C 0.708 175.679 174.700 0.453 0.000 1.073 496 T CA 1.679 63.984 62.100 0.343 0.000 1.134 496 T CB -0.446 68.600 68.868 0.297 0.000 0.884 496 T HN 0.725 nan 8.240 nan 0.000 0.479 497 H N 1.097 120.330 119.070 0.273 0.000 2.782 497 H HA 0.685 5.242 4.556 0.001 0.000 0.285 497 H C 1.259 176.703 175.328 0.193 0.000 1.093 497 H CA -0.358 55.815 56.048 0.209 0.000 1.410 497 H CB 0.782 30.625 29.762 0.135 0.000 1.439 497 H HN 0.141 nan 8.280 nan 0.000 0.469 498 A N 4.137 126.838 122.820 -0.198 0.000 1.948 498 A HA -0.256 4.064 4.320 0.001 0.000 0.220 498 A C 2.185 179.613 177.584 -0.260 0.000 1.177 498 A CA 1.909 53.719 52.037 -0.377 0.000 0.636 498 A CB -0.426 18.169 19.000 -0.676 0.000 0.815 498 A HN 0.792 nan 8.150 nan 0.000 0.449 499 E N 0.152 120.126 120.200 -0.376 0.000 2.160 499 E HA -0.122 4.229 4.350 0.001 0.000 0.195 499 E C 1.696 178.328 176.600 0.053 0.000 0.991 499 E CA 1.535 57.852 56.400 -0.138 0.000 0.810 499 E CB -0.533 29.098 29.700 -0.115 0.000 0.742 499 E HN 0.295 nan 8.360 nan 0.000 0.466 500 V N 0.832 120.829 119.914 0.139 0.000 2.287 500 V HA -0.280 3.841 4.120 0.001 0.000 0.248 500 V C 2.431 178.668 176.094 0.239 0.000 1.053 500 V CA 2.015 64.435 62.300 0.200 0.000 1.027 500 V CB -1.099 30.884 31.823 0.266 0.000 0.646 500 V HN 0.475 nan 8.190 nan 0.000 0.447 501 A N -1.148 121.812 122.820 0.234 0.000 1.930 501 A HA -0.259 4.062 4.320 0.001 0.000 0.217 501 A C 2.249 179.947 177.584 0.189 0.000 1.175 501 A CA 1.709 53.901 52.037 0.258 0.000 0.627 501 A CB -0.872 18.274 19.000 0.245 0.000 0.815 501 A HN 0.705 nan 8.150 nan 0.000 0.443 502 H N -0.001 119.074 119.070 0.008 0.000 2.421 502 H HA -0.107 4.450 4.556 0.001 0.000 0.298 502 H C 2.169 177.465 175.328 -0.052 0.000 1.087 502 H CA 1.473 57.504 56.048 -0.029 0.000 1.330 502 H CB -0.313 29.403 29.762 -0.077 0.000 1.388 502 H HN 0.429 nan 8.280 nan 0.000 0.526 503 G N -0.671 108.106 108.800 -0.038 0.000 2.479 503 G HA2 -0.265 3.696 3.960 0.001 0.000 0.220 503 G HA3 -0.265 3.696 3.960 0.001 0.000 0.220 503 G C 0.808 175.465 174.900 -0.406 0.000 1.115 503 G CA 0.699 45.640 45.100 -0.265 0.000 0.757 503 G HN 0.453 nan 8.290 nan 0.000 0.560 504 Y N -0.143 120.108 120.300 -0.082 0.000 2.467 504 Y HA 0.511 5.061 4.550 0.001 0.000 0.250 504 Y C 1.956 177.791 175.900 -0.108 0.000 1.155 504 Y CA -0.497 57.547 58.100 -0.093 0.000 1.249 504 Y CB 0.446 38.841 38.460 -0.108 0.000 1.146 504 Y HN 0.167 nan 8.280 nan 0.000 0.524 505 A N 2.307 125.111 122.820 -0.026 0.000 3.077 505 A HA 0.446 4.767 4.320 0.001 0.000 0.255 505 A C 0.379 177.929 177.584 -0.057 0.000 1.728 505 A CA -0.194 51.816 52.037 -0.046 0.000 1.383 505 A CB -1.179 17.770 19.000 -0.086 0.000 1.097 505 A HN 0.457 nan 8.150 nan 0.000 0.634 506 R N -0.489 120.013 120.500 0.004 0.000 2.690 506 R HA 0.528 4.869 4.340 0.001 0.000 0.269 506 R C -1.378 174.971 176.300 0.082 0.000 1.037 506 R CA -1.003 55.117 56.100 0.033 0.000 0.877 506 R CB 0.621 30.913 30.300 -0.013 0.000 1.255 506 R HN 0.094 nan 8.270 nan 0.000 0.467 507 I N 2.143 122.789 120.570 0.127 0.000 2.648 507 I HA 0.000 4.171 4.170 0.001 0.000 0.284 507 I C 0.868 177.117 176.117 0.218 0.000 1.153 507 I CA 0.282 61.671 61.300 0.148 0.000 1.426 507 I CB 0.798 38.887 38.000 0.147 0.000 1.381 507 I HN 0.706 nan 8.210 nan 0.000 0.571 508 K N 4.201 124.710 120.400 0.181 0.000 2.367 508 K HA 0.245 4.565 4.320 0.001 0.000 0.195 508 K C -0.286 176.469 176.600 0.257 0.000 1.060 508 K CA 0.266 56.656 56.287 0.173 0.000 1.022 508 K CB 0.534 33.094 32.500 0.100 0.000 0.894 508 K HN 0.570 nan 8.250 nan 0.000 0.540 509 E N 0.067 120.414 120.200 0.245 0.000 2.308 509 E HA 0.293 4.644 4.350 0.001 0.000 0.275 509 E C -0.956 175.666 176.600 0.036 0.000 0.890 509 E CA -0.843 55.673 56.400 0.193 0.000 0.754 509 E CB 2.121 31.879 29.700 0.097 0.000 1.207 509 E HN 0.145 nan 8.360 nan 0.000 0.426 510 G N 0.093 108.868 108.800 -0.042 0.000 2.415 510 G HA2 0.303 4.263 3.960 0.001 0.000 0.269 510 G HA3 0.303 4.263 3.960 0.001 0.000 0.269 510 G C 0.621 175.470 174.900 -0.085 0.000 1.209 510 G CA -0.253 44.729 45.100 -0.197 0.000 0.835 510 G HN 0.525 nan 8.290 nan 0.000 0.534 511 T N -0.638 113.860 114.554 -0.094 0.000 3.085 511 T HA 0.381 4.732 4.350 0.001 0.000 0.264 511 T C 1.152 175.811 174.700 -0.069 0.000 1.019 511 T CA 0.304 62.367 62.100 -0.062 0.000 0.910 511 T CB 0.400 69.238 68.868 -0.050 0.000 1.059 511 T HN 0.677 nan 8.240 nan 0.000 0.542 512 G N 1.849 110.603 108.800 -0.077 0.000 2.588 512 G HA2 0.433 4.394 3.960 0.001 0.000 0.278 512 G HA3 0.433 4.394 3.960 0.001 0.000 0.278 512 G C -0.151 174.690 174.900 -0.099 0.000 1.307 512 G CA -0.920 44.135 45.100 -0.076 0.000 1.016 512 G HN 0.669 nan 8.290 nan 0.000 0.503 513 E N -0.903 119.214 120.200 -0.140 0.000 2.465 513 E HA -0.052 4.298 4.350 0.001 0.000 0.260 513 E C -0.851 175.626 176.600 -0.206 0.000 0.980 513 E CA -0.118 56.079 56.400 -0.339 0.000 0.927 513 E CB 0.046 29.503 29.700 -0.404 0.000 0.934 513 E HN 0.525 nan 8.360 nan 0.000 0.459 514 Y N 1.696 121.996 120.300 0.001 0.000 4.409 514 Y HA -0.248 4.302 4.550 0.001 0.000 0.228 514 Y C 1.370 177.277 175.900 0.012 0.000 1.108 514 Y CA 1.244 59.348 58.100 0.007 0.000 1.955 514 Y CB -2.174 36.291 38.460 0.008 0.000 1.615 514 Y HN 1.061 nan 8.280 nan 0.000 0.665 515 G N -0.775 108.071 108.800 0.077 0.000 2.148 515 G HA2 -0.320 3.641 3.960 0.001 0.000 0.254 515 G HA3 -0.320 3.641 3.960 0.001 0.000 0.254 515 G C 0.142 175.077 174.900 0.057 0.000 0.981 515 G CA 0.040 45.177 45.100 0.062 0.000 0.670 515 G HN 0.509 nan 8.290 nan 0.000 0.528 516 L N 1.985 123.239 121.223 0.052 0.000 2.439 516 L HA 0.353 4.694 4.340 0.001 0.000 0.269 516 L C -1.134 175.687 176.870 -0.080 0.000 1.179 516 L CA -1.810 53.044 54.840 0.024 0.000 0.828 516 L CB 0.591 42.679 42.059 0.049 0.000 1.106 516 L HN 0.005 nan 8.230 nan 0.000 0.467 517 P HA 0.086 nan 4.420 nan 0.000 0.274 517 P C -0.476 176.724 177.300 -0.167 0.000 1.231 517 P CA -0.463 62.437 63.100 -0.335 0.000 0.790 517 P CB 0.629 31.942 31.700 -0.646 0.000 0.951 518 T N -0.708 113.762 114.554 -0.139 0.000 2.766 518 T HA 0.152 4.503 4.350 0.001 0.000 0.295 518 T C 1.388 176.047 174.700 -0.068 0.000 1.024 518 T CA -0.348 61.705 62.100 -0.079 0.000 1.018 518 T CB 0.612 69.444 68.868 -0.060 0.000 1.002 518 T HN 0.281 nan 8.240 nan 0.000 0.532 519 R N 0.950 121.428 120.500 -0.037 0.000 2.091 519 R HA -0.025 4.316 4.340 0.001 0.000 0.238 519 R C 2.489 178.776 176.300 -0.021 0.000 1.136 519 R CA 2.041 58.127 56.100 -0.023 0.000 0.959 519 R CB -1.334 28.959 30.300 -0.011 0.000 0.856 519 R HN 0.821 nan 8.270 nan 0.000 0.437 520 A N 0.450 123.257 122.820 -0.021 0.000 1.933 520 A HA -0.182 4.139 4.320 0.001 0.000 0.218 520 A C 2.008 179.587 177.584 -0.008 0.000 1.175 520 A CA 1.794 53.824 52.037 -0.012 0.000 0.628 520 A CB -0.516 18.483 19.000 -0.001 0.000 0.814 520 A HN 0.577 nan 8.150 nan 0.000 0.444 521 E N -0.592 119.587 120.200 -0.035 0.000 2.072 521 E HA -0.163 4.188 4.350 0.001 0.000 0.191 521 E C 2.330 178.903 176.600 -0.045 0.000 0.985 521 E CA 1.064 57.430 56.400 -0.058 0.000 0.801 521 E CB -0.143 29.457 29.700 -0.167 0.000 0.750 521 E HN 0.533 nan 8.360 nan 0.000 0.452 522 R N 0.655 121.124 120.500 -0.051 0.000 2.096 522 R HA -0.121 4.220 4.340 0.001 0.000 0.235 522 R C 1.406 177.734 176.300 0.047 0.000 1.127 522 R CA 1.332 57.447 56.100 0.025 0.000 0.968 522 R CB -0.066 30.250 30.300 0.025 0.000 0.861 522 R HN 0.138 nan 8.270 nan 0.000 0.440 523 D N 0.368 120.779 120.400 0.019 0.000 2.323 523 D HA 0.054 4.694 4.640 0.001 0.000 0.209 523 D C 0.425 176.728 176.300 0.005 0.000 0.973 523 D CA 0.402 54.410 54.000 0.012 0.000 0.874 523 D CB -0.028 40.771 40.800 -0.002 0.000 0.930 523 D HN 0.183 nan 8.370 nan 0.000 0.521 524 A N 0.918 123.745 122.820 0.012 0.000 2.406 524 A HA 0.399 4.719 4.320 0.001 0.000 0.243 524 A C 0.490 178.094 177.584 0.034 0.000 1.082 524 A CA 0.004 52.039 52.037 -0.004 0.000 0.786 524 A CB 0.522 19.562 19.000 0.067 0.000 1.029 524 A HN -0.096 nan 8.150 nan 0.000 0.495 525 R N 0.100 120.613 120.500 0.022 0.000 2.686 525 R HA 0.505 4.846 4.340 0.001 0.000 0.286 525 R C 0.455 176.811 176.300 0.094 0.000 0.969 525 R CA -0.076 56.056 56.100 0.053 0.000 0.898 525 R CB 1.455 31.779 30.300 0.040 0.000 1.183 525 R HN 0.934 nan 8.270 nan 0.000 0.456 526 G N 0.265 109.114 108.800 0.081 0.000 2.611 526 G HA2 0.383 4.344 3.960 0.001 0.000 0.273 526 G HA3 0.383 4.344 3.960 0.001 0.000 0.273 526 G C -0.754 174.203 174.900 0.095 0.000 1.305 526 G CA -0.272 44.883 45.100 0.093 0.000 1.010 526 G HN 0.242 nan 8.290 nan 0.000 0.509 527 V N 0.776 120.754 119.914 0.106 0.000 2.638 527 V HA 0.357 4.478 4.120 0.001 0.000 0.306 527 V C -0.287 175.895 176.094 0.147 0.000 1.052 527 V CA -0.779 61.598 62.300 0.129 0.000 0.885 527 V CB 1.905 33.810 31.823 0.137 0.000 0.999 527 V HN 0.599 nan 8.190 nan 0.000 0.424 528 M N 5.540 125.246 119.600 0.177 0.000 2.108 528 M HA 0.522 5.002 4.480 0.001 0.000 0.354 528 M C -0.731 175.756 176.300 0.312 0.000 1.229 528 M CA 0.002 55.443 55.300 0.235 0.000 1.081 528 M CB 0.880 33.604 32.600 0.206 0.000 1.606 528 M HN 0.434 nan 8.290 nan 0.000 0.467 529 L N 3.497 124.937 121.223 0.362 0.000 2.334 529 L HA 0.581 4.921 4.340 0.001 0.000 0.272 529 L C 0.189 177.324 176.870 0.442 0.000 1.020 529 L CA -0.893 54.163 54.840 0.361 0.000 0.812 529 L CB 1.740 43.986 42.059 0.311 0.000 1.264 529 L HN 0.600 nan 8.230 nan 0.000 0.439 530 R N 1.305 122.042 120.500 0.396 0.000 2.338 530 R HA 0.566 4.907 4.340 0.001 0.000 0.317 530 R C -1.176 175.305 176.300 0.302 0.000 0.968 530 R CA -0.648 55.671 56.100 0.365 0.000 0.849 530 R CB 1.996 32.577 30.300 0.467 0.000 1.128 530 R HN 0.274 nan 8.270 nan 0.000 0.448 531 V N 4.328 124.268 119.914 0.043 0.000 2.435 531 V HA 0.386 4.506 4.120 0.001 0.000 0.290 531 V C -0.809 175.195 176.094 -0.149 0.000 1.030 531 V CA -0.689 61.633 62.300 0.036 0.000 0.881 531 V CB 1.022 32.841 31.823 -0.006 0.000 0.983 531 V HN 0.616 nan 8.190 nan 0.000 0.445 532 Y N 4.629 124.968 120.300 0.065 0.000 2.446 532 Y HA 0.729 5.279 4.550 0.001 0.000 0.345 532 Y C 0.254 176.249 175.900 0.158 0.000 0.984 532 Y CA -0.886 57.279 58.100 0.108 0.000 1.058 532 Y CB 2.028 40.596 38.460 0.180 0.000 1.220 532 Y HN 0.641 nan 8.280 nan 0.000 0.455 533 I N 0.216 120.913 120.570 0.212 0.000 2.797 533 I HA 0.749 4.920 4.170 0.001 0.000 0.307 533 I C -2.981 173.102 176.117 -0.056 0.000 1.033 533 I CA -3.178 58.190 61.300 0.114 0.000 1.071 533 I CB 2.246 40.198 38.000 -0.080 0.000 1.255 533 I HN 0.237 nan 8.210 nan 0.000 0.445 534 P HA 0.134 nan 4.420 nan 0.000 0.268 534 P C 0.116 177.216 177.300 -0.334 0.000 1.205 534 P CA -0.316 62.442 63.100 -0.571 0.000 0.771 534 P CB 0.609 32.042 31.700 -0.444 0.000 0.858 535 R N 2.924 123.238 120.500 -0.310 0.000 2.105 535 R HA -0.172 4.169 4.340 0.001 0.000 0.239 535 R C 1.687 177.870 176.300 -0.194 0.000 1.135 535 R CA 1.867 57.835 56.100 -0.219 0.000 0.967 535 R CB -1.520 28.679 30.300 -0.168 0.000 0.861 535 R HN 0.387 nan 8.270 nan 0.000 0.442 536 A N 1.147 123.856 122.820 -0.185 0.000 2.024 536 A HA -0.096 4.224 4.320 0.001 0.000 0.220 536 A C 2.143 179.645 177.584 -0.138 0.000 1.164 536 A CA 1.675 53.625 52.037 -0.146 0.000 0.643 536 A CB -0.466 18.453 19.000 -0.136 0.000 0.806 536 A HN 0.446 nan 8.150 nan 0.000 0.451 537 S N -0.263 115.345 115.700 -0.153 0.000 2.474 537 S HA -0.005 4.465 4.470 0.001 0.000 0.235 537 S C 1.542 176.081 174.600 -0.101 0.000 0.997 537 S CA 0.793 58.930 58.200 -0.105 0.000 0.949 537 S CB -0.395 62.760 63.200 -0.075 0.000 0.766 537 S HN 0.565 nan 8.310 nan 0.000 0.517 538 L N 1.231 122.344 121.223 -0.183 0.000 2.265 538 L HA -0.110 4.230 4.340 0.001 0.000 0.215 538 L C 2.496 179.285 176.870 -0.134 0.000 1.117 538 L CA 1.030 55.754 54.840 -0.192 0.000 0.782 538 L CB -0.414 41.503 42.059 -0.238 0.000 0.914 538 L HN 0.369 nan 8.230 nan 0.000 0.441 539 E N 0.886 121.010 120.200 -0.128 0.000 2.265 539 E HA -0.169 4.182 4.350 0.001 0.000 0.196 539 E C 1.042 177.510 176.600 -0.220 0.000 0.996 539 E CA 0.801 57.125 56.400 -0.127 0.000 0.832 539 E CB 0.279 29.930 29.700 -0.081 0.000 0.756 539 E HN 0.431 nan 8.360 nan 0.000 0.491 540 R N -0.358 119.990 120.500 -0.253 0.000 2.816 540 R HA 0.173 4.513 4.340 0.001 0.000 0.382 540 R C -1.056 174.868 176.300 -0.628 0.000 1.140 540 R CA -0.337 55.459 56.100 -0.508 0.000 1.050 540 R CB 0.310 30.558 30.300 -0.087 0.000 1.396 540 R HN -0.028 nan 8.270 nan 0.000 0.583 541 F N 1.371 120.871 119.950 -0.751 0.000 2.307 541 F HA 0.364 4.891 4.527 0.001 0.000 0.369 541 F C -0.678 174.861 175.800 -0.435 0.000 1.076 541 F CA -0.985 56.749 58.000 -0.443 0.000 1.149 541 F CB 0.372 39.227 39.000 -0.242 0.000 1.410 541 F HN -0.001 nan 8.300 nan 0.000 0.481 542 Y N 3.087 123.110 120.300 -0.463 0.000 2.403 542 Y HA 0.664 5.215 4.550 0.001 0.000 0.323 542 Y C 0.262 175.757 175.900 -0.675 0.000 1.226 542 Y CA -0.889 56.805 58.100 -0.677 0.000 1.235 542 Y CB 1.182 38.750 38.460 -1.487 0.000 1.248 542 Y HN 0.364 nan 8.280 nan 0.000 0.489 543 R N 0.154 120.509 120.500 -0.241 0.000 2.651 543 R HA 0.565 4.906 4.340 0.001 0.000 0.278 543 R C -1.503 174.861 176.300 0.106 0.000 1.010 543 R CA -0.488 55.499 56.100 -0.189 0.000 0.896 543 R CB 2.108 32.127 30.300 -0.468 0.000 1.211 543 R HN 0.794 nan 8.270 nan 0.000 0.456 544 T N 0.612 115.287 114.554 0.200 0.000 2.916 544 T HA 0.324 4.675 4.350 0.001 0.000 0.292 544 T C 0.091 174.797 174.700 0.011 0.000 1.055 544 T CA -0.698 61.489 62.100 0.144 0.000 1.009 544 T CB 1.366 70.353 68.868 0.197 0.000 1.118 544 T HN 0.624 nan 8.240 nan 0.000 0.497 545 N N 1.363 120.039 118.700 -0.039 0.000 2.412 545 N HA 0.078 4.818 4.740 0.001 0.000 0.184 545 N C 0.145 175.624 175.510 -0.052 0.000 1.101 545 N CA 0.275 53.298 53.050 -0.045 0.000 0.881 545 N CB 0.231 38.692 38.487 -0.043 0.000 0.969 545 N HN 0.541 nan 8.380 nan 0.000 0.459 546 T N 2.863 117.375 114.554 -0.070 0.000 2.884 546 T HA 0.218 4.569 4.350 0.001 0.000 0.298 546 T C -2.460 172.214 174.700 -0.044 0.000 0.998 546 T CA -1.074 60.987 62.100 -0.065 0.000 1.124 546 T CB 1.432 70.246 68.868 -0.091 0.000 0.931 546 T HN -0.034 nan 8.240 nan 0.000 0.531 547 P HA 0.016 nan 4.420 nan 0.000 0.262 547 P C 0.734 177.992 177.300 -0.070 0.000 1.182 547 P CA -0.221 62.847 63.100 -0.054 0.000 0.761 547 P CB 0.396 32.063 31.700 -0.055 0.000 0.795 548 L N 4.883 126.054 121.223 -0.086 0.000 2.042 548 L HA -0.200 4.140 4.340 0.001 0.000 0.210 548 L C 2.054 178.784 176.870 -0.233 0.000 1.076 548 L CA 1.892 56.671 54.840 -0.102 0.000 0.749 548 L CB -1.144 40.860 42.059 -0.092 0.000 0.893 548 L HN 0.492 nan 8.230 nan 0.000 0.432 549 E N -1.851 118.119 120.200 -0.384 0.000 2.409 549 E HA -0.185 4.165 4.350 0.001 0.000 0.198 549 E C 0.866 177.383 176.600 -0.139 0.000 1.024 549 E CA 1.286 57.372 56.400 -0.524 0.000 0.861 549 E CB -0.496 28.887 29.700 -0.528 0.000 0.788 549 E HN 0.599 nan 8.360 nan 0.000 0.521 550 N N 0.271 118.930 118.700 -0.068 0.000 2.214 550 N HA 0.204 4.945 4.740 0.001 0.000 0.214 550 N C 0.274 175.799 175.510 0.025 0.000 1.132 550 N CA 0.351 53.399 53.050 -0.004 0.000 0.856 550 N CB 1.279 39.751 38.487 -0.025 0.000 1.020 550 N HN 0.211 nan 8.380 nan 0.000 0.509 551 A N 0.001 122.855 122.820 0.057 0.000 2.594 551 A HA 0.127 4.448 4.320 0.001 0.000 0.287 551 A C 1.496 179.105 177.584 0.043 0.000 1.227 551 A CA -0.368 51.692 52.037 0.038 0.000 0.952 551 A CB -0.099 18.898 19.000 -0.004 0.000 1.161 551 A HN 0.268 nan 8.150 nan 0.000 0.524 552 E N 0.618 120.888 120.200 0.116 0.000 2.085 552 E HA -0.233 4.118 4.350 0.001 0.000 0.194 552 E C 1.611 178.154 176.600 -0.095 0.000 0.994 552 E CA 1.593 57.998 56.400 0.009 0.000 0.801 552 E CB -0.023 29.707 29.700 0.049 0.000 0.743 552 E HN 0.731 nan 8.360 nan 0.000 0.453 553 E N -0.784 119.392 120.200 -0.040 0.000 2.047 553 E HA -0.224 4.127 4.350 0.001 0.000 0.191 553 E C 2.044 178.598 176.600 -0.076 0.000 0.987 553 E CA 1.211 57.578 56.400 -0.055 0.000 0.799 553 E CB -0.175 29.515 29.700 -0.016 0.000 0.752 553 E HN 0.383 nan 8.360 nan 0.000 0.449 554 H N 0.825 119.815 119.070 -0.135 0.000 2.319 554 H HA -0.112 4.445 4.556 0.001 0.000 0.299 554 H C 1.984 177.155 175.328 -0.261 0.000 1.092 554 H CA 1.930 57.887 56.048 -0.152 0.000 1.302 554 H CB -0.202 29.489 29.762 -0.117 0.000 1.373 554 H HN 0.079 nan 8.280 nan 0.000 0.497 555 I N 0.104 120.382 120.570 -0.487 0.000 2.179 555 I HA -0.294 3.876 4.170 0.001 0.000 0.242 555 I C 2.607 178.410 176.117 -0.523 0.000 1.088 555 I CA 1.852 62.669 61.300 -0.806 0.000 1.357 555 I CB -0.510 36.990 38.000 -0.833 0.000 1.051 555 I HN 0.555 nan 8.210 nan 0.000 0.409 556 T N -1.903 112.418 114.554 -0.388 0.000 2.821 556 T HA -0.249 4.102 4.350 0.001 0.000 0.267 556 T C 1.784 176.308 174.700 -0.292 0.000 1.046 556 T CA 1.276 63.174 62.100 -0.336 0.000 1.139 556 T CB -0.348 68.373 68.868 -0.245 0.000 0.871 556 T HN 0.204 nan 8.240 nan 0.000 0.454 557 Q N 0.787 120.427 119.800 -0.265 0.000 2.084 557 Q HA -0.002 4.338 4.340 0.001 0.000 0.202 557 Q C 2.294 178.142 176.000 -0.253 0.000 0.978 557 Q CA 1.475 57.148 55.803 -0.216 0.000 0.844 557 Q CB -0.662 27.972 28.738 -0.174 0.000 0.898 557 Q HN 0.491 nan 8.270 nan 0.000 0.426 558 V N 0.988 120.682 119.914 -0.366 0.000 2.358 558 V HA -0.207 3.914 4.120 0.001 0.000 0.246 558 V C 2.107 177.984 176.094 -0.362 0.000 1.047 558 V CA 1.842 63.914 62.300 -0.379 0.000 1.035 558 V CB -0.683 30.863 31.823 -0.460 0.000 0.658 558 V HN 0.625 nan 8.190 nan 0.000 0.452 559 I N -1.590 118.765 120.570 -0.359 0.000 3.226 559 I HA 0.341 4.512 4.170 0.001 0.000 0.277 559 I C 1.541 177.523 176.117 -0.224 0.000 1.243 559 I CA 1.075 62.197 61.300 -0.296 0.000 1.459 559 I CB -0.367 37.415 38.000 -0.362 0.000 1.093 559 I HN 0.410 nan 8.210 nan 0.000 0.453 560 G N 2.342 111.005 108.800 -0.229 0.000 2.143 560 G HA2 -0.292 3.668 3.960 0.001 0.000 0.248 560 G HA3 -0.292 3.668 3.960 0.001 0.000 0.248 560 G C 0.059 174.944 174.900 -0.025 0.000 0.991 560 G CA 0.715 45.757 45.100 -0.097 0.000 0.689 560 G HN 1.045 nan 8.290 nan 0.000 0.522 561 H N -2.229 116.801 119.070 -0.067 0.000 2.981 561 H HA 0.766 5.322 4.556 0.001 0.000 0.327 561 H C 0.096 175.371 175.328 -0.088 0.000 1.342 561 H CA -0.284 55.727 56.048 -0.062 0.000 1.123 561 H CB 0.303 30.040 29.762 -0.041 0.000 1.851 561 H HN 0.637 nan 8.280 nan 0.000 0.531 562 S N 0.635 116.389 115.700 0.089 0.000 2.593 562 S HA 0.300 4.771 4.470 0.001 0.000 0.269 562 S C 0.237 174.859 174.600 0.038 0.000 1.334 562 S CA -0.979 57.214 58.200 -0.012 0.000 1.015 562 S CB 0.364 63.557 63.200 -0.012 0.000 0.912 562 S HN 0.579 nan 8.310 nan 0.000 0.541 563 L N 2.362 123.501 121.223 -0.139 0.000 2.483 563 L HA 0.275 4.615 4.340 0.001 0.000 0.275 563 L C -1.462 175.356 176.870 -0.087 0.000 1.220 563 L CA -1.484 53.244 54.840 -0.186 0.000 0.833 563 L CB -0.179 41.604 42.059 -0.461 0.000 1.102 563 L HN 0.614 nan 8.230 nan 0.000 0.490 564 P HA 0.170 nan 4.420 nan 0.000 0.276 564 P C -0.743 176.593 177.300 0.059 0.000 1.261 564 P CA -0.626 62.443 63.100 -0.051 0.000 0.800 564 P CB 0.706 32.418 31.700 0.020 0.000 1.066 565 L N 0.991 122.231 121.223 0.029 0.000 2.485 565 L HA 0.082 4.423 4.340 0.001 0.000 0.275 565 L C 1.916 178.868 176.870 0.136 0.000 1.207 565 L CA 0.248 55.154 54.840 0.111 0.000 0.855 565 L CB -0.158 41.927 42.059 0.043 0.000 1.114 565 L HN 0.441 nan 8.230 nan 0.000 0.485 566 R N 1.543 122.155 120.500 0.186 0.000 1.752 566 R HA 0.157 4.497 4.340 0.001 0.000 0.123 566 R C 0.405 176.787 176.300 0.136 0.000 1.996 566 R CA -0.685 55.483 56.100 0.114 0.000 1.800 566 R CB -0.147 30.157 30.300 0.007 0.000 1.356 566 R HN 0.455 nan 8.270 nan 0.000 0.507 567 N N 1.990 120.773 118.700 0.139 0.000 3.298 567 N HA 0.064 4.805 4.740 0.001 0.000 0.292 567 N C -1.547 174.051 175.510 0.147 0.000 1.271 567 N CA 0.362 53.497 53.050 0.141 0.000 1.184 567 N CB -0.031 38.528 38.487 0.120 0.000 1.452 567 N HN 0.296 nan 8.380 nan 0.000 0.534 568 E N -0.473 119.815 120.200 0.146 0.000 2.423 568 E HA 0.720 5.071 4.350 0.001 0.000 0.280 568 E C -1.479 175.159 176.600 0.064 0.000 1.030 568 E CA -0.914 55.579 56.400 0.156 0.000 0.812 568 E CB 1.356 31.225 29.700 0.281 0.000 1.313 568 E HN 0.249 nan 8.360 nan 0.000 0.456 569 A N 1.110 123.893 122.820 -0.062 0.000 2.454 569 A HA 0.865 5.186 4.320 0.001 0.000 0.302 569 A C -1.759 175.671 177.584 -0.256 0.000 1.079 569 A CA -0.521 51.346 52.037 -0.283 0.000 0.731 569 A CB 0.932 19.460 19.000 -0.786 0.000 1.299 569 A HN 0.449 nan 8.150 nan 0.000 0.413 570 F N 0.433 120.231 119.950 -0.254 0.000 2.547 570 F HA 0.575 5.102 4.527 0.001 0.000 0.316 570 F C 0.213 175.884 175.800 -0.216 0.000 1.121 570 F CA 0.090 58.001 58.000 -0.149 0.000 0.911 570 F CB 2.828 41.804 39.000 -0.040 0.000 1.179 570 F HN 0.546 nan 8.300 nan 0.000 0.443 571 T N 2.500 117.022 114.554 -0.054 0.000 2.856 571 T HA 0.839 5.189 4.350 0.001 0.000 0.283 571 T C -0.247 174.443 174.700 -0.017 0.000 1.008 571 T CA -0.702 61.322 62.100 -0.128 0.000 0.997 571 T CB 1.715 70.335 68.868 -0.412 0.000 0.992 571 T HN 0.906 nan 8.240 nan 0.000 0.454 572 G N 2.076 110.859 108.800 -0.028 0.000 2.495 572 G HA2 0.579 4.540 3.960 0.001 0.000 0.294 572 G HA3 0.579 4.540 3.960 0.001 0.000 0.294 572 G C -3.402 171.482 174.900 -0.027 0.000 1.397 572 G CA -1.094 43.992 45.100 -0.022 0.000 0.790 572 G HN 0.430 nan 8.290 nan 0.000 0.486 573 P HA 0.138 nan 4.420 nan 0.000 0.265 573 P C 0.496 177.785 177.300 -0.018 0.000 1.193 573 P CA 0.112 63.200 63.100 -0.020 0.000 0.765 573 P CB 0.916 32.600 31.700 -0.027 0.000 0.823 574 E N 2.035 122.237 120.200 0.004 0.000 2.204 574 E HA -0.079 4.272 4.350 0.001 0.000 0.194 574 E C 0.178 176.765 176.600 -0.021 0.000 0.989 574 E CA 0.887 57.292 56.400 0.008 0.000 0.824 574 E CB -0.300 29.437 29.700 0.062 0.000 0.756 574 E HN 0.390 nan 8.360 nan 0.000 0.477 575 S N -1.458 114.229 115.700 -0.020 0.000 2.615 575 S HA 0.746 5.216 4.470 0.001 0.000 0.269 575 S C -0.508 174.075 174.600 -0.029 0.000 1.161 575 S CA -0.872 57.309 58.200 -0.031 0.000 0.817 575 S CB 0.977 64.162 63.200 -0.024 0.000 1.131 575 S HN 0.446 nan 8.310 nan 0.000 0.467 576 A N 0.216 123.018 122.820 -0.031 0.000 2.520 576 A HA 0.541 4.862 4.320 0.001 0.000 0.245 576 A C 1.584 179.153 177.584 -0.024 0.000 1.072 576 A CA 0.451 52.471 52.037 -0.028 0.000 0.761 576 A CB -1.455 17.529 19.000 -0.027 0.000 1.004 576 A HN 2.639 nan 8.150 nan 0.000 0.499 577 G N 1.619 110.405 108.800 -0.024 0.000 2.189 577 G HA2 -0.043 3.917 3.960 0.001 0.000 0.267 577 G HA3 -0.043 3.917 3.960 0.001 0.000 0.267 577 G C 0.863 175.748 174.900 -0.025 0.000 0.975 577 G CA 0.876 45.962 45.100 -0.024 0.000 0.644 577 G HN 1.888 nan 8.290 nan 0.000 0.537 578 G N -0.827 107.960 108.800 -0.022 0.000 2.502 578 G HA2 0.571 4.531 3.960 0.001 0.000 0.305 578 G HA3 0.571 4.531 3.960 0.001 0.000 0.305 578 G C 0.132 175.020 174.900 -0.020 0.000 1.190 578 G CA -0.406 44.684 45.100 -0.017 0.000 0.933 578 G HN 0.270 nan 8.290 nan 0.000 0.503 579 E N 0.230 120.421 120.200 -0.014 0.000 2.409 579 E HA 0.057 4.407 4.350 0.001 0.000 0.257 579 E C -0.391 176.228 176.600 0.033 0.000 1.150 579 E CA -0.091 56.306 56.400 -0.006 0.000 0.942 579 E CB 0.623 30.333 29.700 0.017 0.000 0.979 579 E HN 0.328 nan 8.360 nan 0.000 0.447 580 D N 1.333 121.760 120.400 0.045 0.000 2.382 580 D HA 0.068 4.708 4.640 0.001 0.000 0.240 580 D C 0.296 176.646 176.300 0.084 0.000 1.146 580 D CA 0.304 54.328 54.000 0.041 0.000 0.897 580 D CB 0.573 41.390 40.800 0.028 0.000 1.197 580 D HN 0.330 nan 8.370 nan 0.000 0.432 581 E N -0.941 119.294 120.200 0.058 0.000 2.336 581 E HA 0.663 5.013 4.350 0.001 0.000 0.267 581 E C -1.170 175.433 176.600 0.004 0.000 0.906 581 E CA -0.956 55.492 56.400 0.079 0.000 0.781 581 E CB 1.527 31.302 29.700 0.125 0.000 1.261 581 E HN 0.088 nan 8.360 nan 0.000 0.436 582 T N 1.159 115.702 114.554 -0.019 0.000 2.812 582 T HA 0.349 4.700 4.350 0.001 0.000 0.282 582 T C -0.760 173.777 174.700 -0.273 0.000 0.990 582 T CA -0.652 61.379 62.100 -0.114 0.000 0.960 582 T CB 1.347 70.195 68.868 -0.034 0.000 0.948 582 T HN 0.341 nan 8.240 nan 0.000 0.438 583 V N 5.134 124.824 119.914 -0.373 0.000 2.350 583 V HA 0.425 4.545 4.120 0.001 0.000 0.276 583 V C 0.058 175.942 176.094 -0.349 0.000 1.028 583 V CA -0.766 61.189 62.300 -0.575 0.000 0.860 583 V CB 0.721 32.219 31.823 -0.543 0.000 0.990 583 V HN 0.794 nan 8.190 nan 0.000 0.453 584 I N 4.473 124.838 120.570 -0.341 0.000 2.312 584 I HA 0.398 4.568 4.170 0.001 0.000 0.291 584 I C 1.271 177.207 176.117 -0.300 0.000 1.031 584 I CA -0.115 61.048 61.300 -0.229 0.000 1.293 584 I CB 1.083 39.019 38.000 -0.107 0.000 1.403 584 I HN 0.705 nan 8.210 nan 0.000 0.484 585 G N 4.700 113.404 108.800 -0.161 0.000 2.484 585 G HA2 -0.056 3.904 3.960 0.001 0.000 0.235 585 G HA3 -0.056 3.904 3.960 0.001 0.000 0.235 585 G C 0.358 175.210 174.900 -0.080 0.000 1.282 585 G CA -0.258 44.770 45.100 -0.120 0.000 0.857 585 G HN 0.843 nan 8.290 nan 0.000 0.571 586 W N 0.029 121.366 121.300 0.062 0.000 2.342 586 W HA -0.076 4.584 4.660 0.001 0.000 0.297 586 W C 1.991 178.535 176.519 0.042 0.000 1.213 586 W CA 0.703 58.076 57.345 0.047 0.000 1.251 586 W CB 0.219 29.700 29.460 0.035 0.000 1.136 586 W HN 0.468 nan 8.180 nan 0.000 0.526 587 D N -0.488 120.068 120.400 0.259 0.000 2.263 587 D HA -0.180 4.460 4.640 0.001 0.000 0.208 587 D C 1.934 178.385 176.300 0.251 0.000 0.971 587 D CA 1.402 55.523 54.000 0.202 0.000 0.867 587 D CB -0.443 40.454 40.800 0.163 0.000 0.929 587 D HN 0.270 nan 8.370 nan 0.000 0.492 588 M N -0.024 119.712 119.600 0.227 0.000 2.325 588 M HA 0.065 4.545 4.480 0.001 0.000 0.265 588 M C 1.948 178.396 176.300 0.246 0.000 1.094 588 M CA 0.826 56.286 55.300 0.266 0.000 1.161 588 M CB 0.279 32.985 32.600 0.176 0.000 1.358 588 M HN -0.056 nan 8.290 nan 0.000 0.446 589 A N 1.332 124.255 122.820 0.170 0.000 1.972 589 A HA -0.107 4.214 4.320 0.001 0.000 0.219 589 A C 1.964 179.657 177.584 0.181 0.000 1.169 589 A CA 1.581 53.710 52.037 0.153 0.000 0.635 589 A CB -1.240 17.796 19.000 0.061 0.000 0.810 589 A HN 0.804 nan 8.150 nan 0.000 0.446 590 I N -3.765 116.887 120.570 0.136 0.000 2.916 590 I HA -0.152 4.019 4.170 0.001 0.000 0.267 590 I C 1.633 177.657 176.117 -0.155 0.000 1.263 590 I CA 1.576 62.867 61.300 -0.015 0.000 1.471 590 I CB -0.689 37.250 38.000 -0.102 0.000 1.089 590 I HN 0.319 nan 8.210 nan 0.000 0.468 591 H N 1.311 120.460 119.070 0.131 0.000 2.553 591 H HA 0.493 5.049 4.556 0.001 0.000 0.265 591 H C 1.322 176.759 175.328 0.181 0.000 0.964 591 H CA 0.226 56.352 56.048 0.130 0.000 1.156 591 H CB 0.152 29.971 29.762 0.094 0.000 1.411 591 H HN 0.489 nan 8.280 nan 0.000 0.558 592 A N 0.814 123.783 122.820 0.248 0.000 2.246 592 A HA 0.563 4.883 4.320 0.001 0.000 0.291 592 A C -0.409 177.287 177.584 0.186 0.000 1.103 592 A CA -0.373 51.810 52.037 0.244 0.000 0.844 592 A CB 0.829 19.937 19.000 0.180 0.000 1.136 592 A HN 0.151 nan 8.150 nan 0.000 0.500 593 V N -1.006 119.011 119.914 0.173 0.000 2.971 593 V HA 0.738 4.859 4.120 0.001 0.000 0.309 593 V C -0.369 175.816 176.094 0.152 0.000 1.130 593 V CA 0.096 62.444 62.300 0.080 0.000 0.964 593 V CB 1.854 33.624 31.823 -0.090 0.000 1.029 593 V HN 1.679 nan 8.190 nan 0.000 0.427 594 A N 6.698 129.585 122.820 0.112 0.000 2.350 594 A HA 0.966 5.287 4.320 0.001 0.000 0.324 594 A C -0.761 176.893 177.584 0.116 0.000 1.118 594 A CA -0.596 51.538 52.037 0.161 0.000 0.783 594 A CB 1.269 20.342 19.000 0.122 0.000 1.236 594 A HN 1.544 nan 8.150 nan 0.000 0.457 595 I N -0.977 119.707 120.570 0.189 0.000 2.769 595 I HA 0.676 4.847 4.170 0.001 0.000 0.298 595 I C -3.056 173.161 176.117 0.166 0.000 1.128 595 I CA -3.003 58.361 61.300 0.107 0.000 1.031 595 I CB 2.443 40.523 38.000 0.132 0.000 1.235 595 I HN 0.239 nan 8.210 nan 0.000 0.423 596 P HA 0.079 nan 4.420 nan 0.000 0.268 596 P C -0.303 177.261 177.300 0.439 0.000 1.205 596 P CA 0.131 63.291 63.100 0.100 0.000 0.771 596 P CB 0.863 32.413 31.700 -0.251 0.000 0.858 597 S N 1.076 117.045 115.700 0.449 0.000 2.634 597 S HA 0.215 4.686 4.470 0.001 0.000 0.261 597 S C 1.175 176.073 174.600 0.497 0.000 1.271 597 S CA 0.168 58.673 58.200 0.508 0.000 0.985 597 S CB -0.067 63.435 63.200 0.503 0.000 0.968 597 S HN 0.582 nan 8.310 nan 0.000 0.568 598 T N 0.325 115.103 114.554 0.374 0.000 3.122 598 T HA 0.355 4.705 4.350 0.001 0.000 0.250 598 T C 0.474 175.288 174.700 0.191 0.000 1.067 598 T CA -0.164 62.107 62.100 0.286 0.000 0.966 598 T CB -0.676 68.296 68.868 0.174 0.000 1.002 598 T HN 0.466 nan 8.240 nan 0.000 0.542 599 I N 3.216 123.889 120.570 0.171 0.000 2.452 599 I HA 0.277 4.447 4.170 0.001 0.000 0.287 599 I C -2.193 173.999 176.117 0.125 0.000 1.079 599 I CA -2.492 58.860 61.300 0.087 0.000 1.387 599 I CB 0.610 38.603 38.000 -0.011 0.000 1.404 599 I HN -0.015 nan 8.210 nan 0.000 0.522 600 P HA 0.051 nan 4.420 nan 0.000 0.267 600 P C 0.283 177.694 177.300 0.185 0.000 1.200 600 P CA -0.116 63.064 63.100 0.134 0.000 0.772 600 P CB 0.537 32.301 31.700 0.106 0.000 0.855 601 G N 1.400 110.282 108.800 0.137 0.000 2.588 601 G HA2 0.098 4.059 3.960 0.001 0.000 0.278 601 G HA3 0.098 4.059 3.960 0.001 0.000 0.278 601 G C 0.129 175.021 174.900 -0.014 0.000 1.307 601 G CA -0.202 44.939 45.100 0.068 0.000 1.016 601 G HN 0.457 nan 8.290 nan 0.000 0.503 602 N N -1.135 117.411 118.700 -0.256 0.000 2.620 602 N HA 0.695 5.435 4.740 0.001 0.000 0.307 602 N C -0.118 175.347 175.510 -0.075 0.000 1.316 602 N CA 0.228 53.104 53.050 -0.290 0.000 0.931 602 N CB 1.551 39.701 38.487 -0.562 0.000 1.116 602 N HN 0.752 nan 8.380 nan 0.000 0.573 603 A N -1.242 121.551 122.820 -0.043 0.000 2.588 603 A HA 0.308 4.628 4.320 0.001 0.000 0.290 603 A C -0.068 177.546 177.584 0.051 0.000 1.136 603 A CA -0.550 51.509 52.037 0.036 0.000 0.681 603 A CB -0.060 18.973 19.000 0.054 0.000 1.282 603 A HN 0.661 nan 8.150 nan 0.000 0.421 604 Y N 0.431 120.731 120.300 0.000 0.000 2.114 604 Y HA -0.093 4.458 4.550 0.001 0.000 0.282 604 Y C 0.759 176.657 175.900 -0.003 0.000 1.165 604 Y CA 2.505 60.606 58.100 0.002 0.000 1.148 604 Y CB 0.200 38.669 38.460 0.014 0.000 0.972 604 Y HN 0.604 nan 8.280 nan 0.000 0.504 605 E N 2.130 122.321 120.200 -0.015 0.000 2.130 605 E HA 0.092 4.442 4.350 0.001 0.000 0.284 605 E C -0.600 175.969 176.600 -0.052 0.000 1.018 605 E CA -0.294 56.056 56.400 -0.083 0.000 0.817 605 E CB 0.810 30.519 29.700 0.016 0.000 1.078 605 E HN 0.414 nan 8.360 nan 0.000 0.396 606 E N 2.532 122.680 120.200 -0.085 0.000 2.398 606 E HA 0.160 4.511 4.350 0.001 0.000 0.263 606 E C -0.407 176.191 176.600 -0.004 0.000 1.046 606 E CA 0.248 56.615 56.400 -0.055 0.000 0.908 606 E CB 0.730 30.384 29.700 -0.076 0.000 0.963 606 E HN 0.274 nan 8.360 nan 0.000 0.431 607 L N 1.577 122.824 121.223 0.040 0.000 2.370 607 L HA 0.558 4.899 4.340 0.001 0.000 0.266 607 L C -0.141 176.815 176.870 0.142 0.000 1.002 607 L CA -1.228 53.660 54.840 0.080 0.000 0.818 607 L CB 1.802 43.918 42.059 0.094 0.000 1.325 607 L HN 0.538 nan 8.230 nan 0.000 0.418 608 A N 2.421 125.278 122.820 0.063 0.000 2.462 608 A HA 0.325 4.646 4.320 0.001 0.000 0.243 608 A C -0.143 177.380 177.584 -0.101 0.000 1.076 608 A CA -0.176 51.861 52.037 0.000 0.000 0.773 608 A CB 0.260 19.245 19.000 -0.026 0.000 1.010 608 A HN 0.710 nan 8.150 nan 0.000 0.493 609 I N 0.819 121.182 120.570 -0.346 0.000 2.813 609 I HA -0.011 4.159 4.170 0.001 0.000 0.287 609 I C 0.130 176.084 176.117 -0.272 0.000 1.196 609 I CA 0.043 60.974 61.300 -0.615 0.000 1.421 609 I CB 0.540 38.132 38.000 -0.681 0.000 1.365 609 I HN 0.703 nan 8.210 nan 0.000 0.591 610 D N 6.826 127.098 120.400 -0.213 0.000 2.402 610 D HA 0.021 4.662 4.640 0.001 0.000 0.235 610 D C 0.870 177.097 176.300 -0.121 0.000 1.226 610 D CA -0.011 53.920 54.000 -0.115 0.000 0.918 610 D CB 0.701 41.465 40.800 -0.060 0.000 1.043 610 D HN 0.417 nan 8.370 nan 0.000 0.506 611 E N 2.719 122.854 120.200 -0.109 0.000 2.153 611 E HA -0.202 4.149 4.350 0.001 0.000 0.194 611 E C 1.401 177.952 176.600 -0.082 0.000 0.988 611 E CA 0.560 56.902 56.400 -0.098 0.000 0.811 611 E CB 0.095 29.751 29.700 -0.074 0.000 0.746 611 E HN 0.746 nan 8.360 nan 0.000 0.466 612 E N 0.777 120.935 120.200 -0.071 0.000 2.085 612 E HA -0.198 4.152 4.350 0.001 0.000 0.194 612 E C 1.946 178.496 176.600 -0.083 0.000 0.994 612 E CA 1.235 57.593 56.400 -0.070 0.000 0.801 612 E CB -0.004 29.662 29.700 -0.056 0.000 0.743 612 E HN 0.183 nan 8.360 nan 0.000 0.453 613 A N 0.360 123.136 122.820 -0.073 0.000 1.929 613 A HA -0.089 4.231 4.320 0.001 0.000 0.216 613 A C 2.383 179.923 177.584 -0.074 0.000 1.176 613 A CA 1.220 53.219 52.037 -0.064 0.000 0.628 613 A CB -0.512 18.472 19.000 -0.026 0.000 0.816 613 A HN 0.218 nan 8.150 nan 0.000 0.444 614 V N 0.096 119.953 119.914 -0.094 0.000 2.287 614 V HA -0.301 3.820 4.120 0.001 0.000 0.248 614 V C 3.054 179.104 176.094 -0.074 0.000 1.053 614 V CA 2.112 64.354 62.300 -0.096 0.000 1.027 614 V CB -1.376 30.366 31.823 -0.135 0.000 0.646 614 V HN 0.603 nan 8.190 nan 0.000 0.447 615 A N -0.479 122.289 122.820 -0.085 0.000 1.902 615 A HA -0.264 4.057 4.320 0.001 0.000 0.217 615 A C 2.351 179.850 177.584 -0.141 0.000 1.181 615 A CA 2.144 54.128 52.037 -0.088 0.000 0.623 615 A CB -0.529 18.423 19.000 -0.080 0.000 0.818 615 A HN 0.521 nan 8.150 nan 0.000 0.443 616 K N -0.324 119.957 120.400 -0.198 0.000 2.103 616 K HA -0.166 4.154 4.320 0.001 0.000 0.207 616 K C 1.660 177.982 176.600 -0.463 0.000 1.048 616 K CA 1.692 57.753 56.287 -0.377 0.000 0.930 616 K CB -0.123 32.113 32.500 -0.441 0.000 0.716 616 K HN 0.617 nan 8.250 nan 0.000 0.444 617 E N -0.047 120.026 120.200 -0.211 0.000 2.481 617 E HA -0.122 4.229 4.350 0.001 0.000 0.195 617 E C 1.758 178.324 176.600 -0.057 0.000 1.047 617 E CA -0.001 56.378 56.400 -0.035 0.000 0.867 617 E CB 0.281 30.042 29.700 0.101 0.000 0.858 617 E HN 0.352 nan 8.360 nan 0.000 0.513 618 Q N 0.837 120.596 119.800 -0.069 0.000 2.096 618 Q HA -0.192 4.148 4.340 0.001 0.000 0.204 618 Q C 2.108 178.072 176.000 -0.059 0.000 0.982 618 Q CA 2.016 57.796 55.803 -0.038 0.000 0.850 618 Q CB -0.031 28.690 28.738 -0.028 0.000 0.901 618 Q HN 0.242 nan 8.270 nan 0.000 0.422 619 S N 0.238 115.898 115.700 -0.067 0.000 2.481 619 S HA -0.090 4.381 4.470 0.001 0.000 0.231 619 S C 1.695 176.242 174.600 -0.088 0.000 0.996 619 S CA 0.823 58.993 58.200 -0.050 0.000 0.942 619 S CB -0.522 62.660 63.200 -0.029 0.000 0.768 619 S HN 0.600 nan 8.310 nan 0.000 0.520 620 I N -1.773 118.684 120.570 -0.189 0.000 3.904 620 I HA 0.453 4.623 4.170 0.001 0.000 0.333 620 I C 0.205 175.974 176.117 -0.580 0.000 1.361 620 I CA -0.382 60.652 61.300 -0.444 0.000 1.116 620 I CB 0.387 37.903 38.000 -0.807 0.000 1.028 620 I HN 0.053 nan 8.210 nan 0.000 0.398 621 S N 0.979 116.438 115.700 -0.401 0.000 2.843 621 S HA 0.152 4.623 4.470 0.001 0.000 0.249 621 S C 0.692 175.271 174.600 -0.034 0.000 1.047 621 S CA -0.233 57.609 58.200 -0.597 0.000 1.042 621 S CB 0.035 62.950 63.200 -0.475 0.000 0.936 621 S HN 0.654 nan 8.310 nan 0.000 0.531 622 T N 0.644 115.218 114.554 0.034 0.000 2.900 622 T HA 0.319 4.670 4.350 0.001 0.000 0.307 622 T C 0.046 174.863 174.700 0.195 0.000 1.065 622 T CA -0.398 61.772 62.100 0.116 0.000 1.105 622 T CB 0.391 69.300 68.868 0.069 0.000 0.979 622 T HN 0.115 nan 8.240 nan 0.000 0.544 623 K N 2.842 123.338 120.400 0.159 0.000 2.382 623 K HA 0.217 4.537 4.320 0.001 0.000 0.275 623 K C -1.851 174.729 176.600 -0.032 0.000 1.009 623 K CA -1.234 55.130 56.287 0.127 0.000 0.970 623 K CB 0.133 32.751 32.500 0.196 0.000 0.934 623 K HN 0.586 nan 8.250 nan 0.000 0.479 624 P HA 0.161 nan 4.420 nan 0.000 0.274 624 P C -2.626 174.334 177.300 -0.566 0.000 1.246 624 P CA -1.380 61.492 63.100 -0.380 0.000 0.795 624 P CB -0.058 31.318 31.700 -0.540 0.000 1.006 625 P HA 0.198 nan 4.420 nan 0.000 0.275 625 P C -1.150 175.891 177.300 -0.430 0.000 1.228 625 P CA 0.213 63.123 63.100 -0.316 0.000 0.786 625 P CB 0.280 31.884 31.700 -0.160 0.000 0.927 626 Y N 0.413 120.737 120.300 0.039 0.000 2.468 626 Y HA 0.325 4.876 4.550 0.001 0.000 0.342 626 Y C 0.957 176.855 175.900 -0.003 0.000 1.021 626 Y CA -0.881 57.241 58.100 0.036 0.000 1.079 626 Y CB 1.481 39.964 38.460 0.038 0.000 1.226 626 Y HN 0.067 nan 8.280 nan 0.000 0.460 627 K N 3.063 123.534 120.400 0.119 0.000 2.292 627 K HA 0.236 4.556 4.320 0.001 0.000 0.290 627 K C -0.428 176.272 176.600 0.167 0.000 1.083 627 K CA -0.029 56.311 56.287 0.088 0.000 0.918 627 K CB 0.854 33.349 32.500 -0.008 0.000 1.089 627 K HN 0.859 nan 8.250 nan 0.000 0.473 628 E N 0.000 120.291 120.200 0.151 0.000 2.725 628 E HA 0.000 4.351 4.350 0.001 0.000 0.291 628 E CA 0.000 56.488 56.400 0.147 0.000 0.976 628 E CB 0.000 29.775 29.700 0.125 0.000 0.812 628 E HN 0.000 nan 8.360 nan 0.000 0.440