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 3ki6_1_A DATA FIRST_RESID 423 DATA SEQUENCE GSHMAVITPQ GVTNWTYQEL EATHQALTRE GYVFVGYHGT NHVAAQTIVN DATA SEQUENCE RIAPXXXXXX XXNEEKWGGL 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 3.960 3.960 0.001 0.000 0.244 423 G C 0.000 174.888 174.900 -0.019 0.000 0.946 423 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 424 S N -0.923 114.728 115.700 -0.082 0.000 2.402 424 S HA -0.017 4.453 4.470 0.001 0.000 0.229 424 S C 0.647 175.135 174.600 -0.186 0.000 1.021 424 S CA 1.033 59.131 58.200 -0.171 0.000 0.974 424 S CB -0.304 62.729 63.200 -0.278 0.000 0.800 424 S HN 0.543 nan 8.310 nan 0.000 0.484 425 H N 1.455 120.584 119.070 0.098 0.000 2.872 425 H HA 0.622 5.179 4.556 0.001 0.000 0.273 425 H C -0.479 174.997 175.328 0.247 0.000 1.205 425 H CA 0.053 56.209 56.048 0.180 0.000 1.342 425 H CB 0.144 29.996 29.762 0.150 0.000 1.469 425 H HN 0.459 nan 8.280 nan 0.000 0.487 426 M N 2.034 121.823 119.600 0.315 0.000 2.294 426 M HA 0.468 4.949 4.480 0.001 0.000 0.280 426 M C -1.216 175.087 176.300 0.004 0.000 1.085 426 M CA -0.622 54.733 55.300 0.091 0.000 0.969 426 M CB 1.633 34.239 32.600 0.010 0.000 1.770 426 M HN 0.491 nan 8.290 nan 0.000 0.485 427 A N 3.461 126.048 122.820 -0.389 0.000 2.483 427 A HA 0.512 4.833 4.320 0.001 0.000 0.238 427 A C -0.695 176.785 177.584 -0.174 0.000 1.070 427 A CA -0.161 51.653 52.037 -0.370 0.000 0.770 427 A CB 0.217 18.629 19.000 -0.981 0.000 1.008 427 A HN 0.667 nan 8.150 nan 0.000 0.497 428 V N 4.061 123.938 119.914 -0.062 0.000 2.378 428 V HA 0.272 4.393 4.120 0.001 0.000 0.288 428 V C -0.103 175.980 176.094 -0.018 0.000 1.016 428 V CA -0.159 62.123 62.300 -0.031 0.000 0.840 428 V CB 1.210 33.038 31.823 0.008 0.000 0.994 428 V HN 0.700 nan 8.190 nan 0.000 0.431 429 I N 5.371 125.931 120.570 -0.017 0.000 2.352 429 I HA 0.427 4.597 4.170 0.001 0.000 0.290 429 I C 0.744 176.882 176.117 0.034 0.000 1.036 429 I CA 0.312 61.624 61.300 0.020 0.000 1.336 429 I CB 1.440 39.463 38.000 0.037 0.000 1.407 429 I HN 0.777 nan 8.210 nan 0.000 0.497 430 T N 2.619 117.182 114.554 0.016 0.000 2.926 430 T HA 0.459 4.810 4.350 0.001 0.000 0.289 430 T C -2.263 172.335 174.700 -0.170 0.000 1.054 430 T CA -2.056 60.024 62.100 -0.034 0.000 1.015 430 T CB 2.011 70.858 68.868 -0.035 0.000 1.167 430 T HN 0.177 nan 8.240 nan 0.000 0.526 431 P HA 0.016 nan 4.420 nan 0.000 0.222 431 P C 0.845 177.915 177.300 -0.382 0.000 1.147 431 P CA 0.814 63.414 63.100 -0.833 0.000 0.790 431 P CB 0.045 31.413 31.700 -0.554 0.000 0.780 432 Q N -0.878 118.817 119.800 -0.176 0.000 2.222 432 Q HA 0.382 4.722 4.340 0.001 0.000 0.206 432 Q C 0.972 176.957 176.000 -0.024 0.000 0.877 432 Q CA 0.318 56.077 55.803 -0.075 0.000 0.958 432 Q CB -0.243 28.471 28.738 -0.041 0.000 1.075 432 Q HN 0.143 nan 8.270 nan 0.000 0.483 433 G N -1.156 107.628 108.800 -0.026 0.000 2.582 433 G HA2 -0.203 3.757 3.960 0.001 0.000 0.222 433 G HA3 -0.203 3.757 3.960 0.001 0.000 0.222 433 G C -0.876 174.051 174.900 0.046 0.000 1.311 433 G CA -0.678 44.444 45.100 0.036 0.000 0.915 433 G HN 0.031 nan 8.290 nan 0.000 0.528 434 V N 1.655 121.614 119.914 0.075 0.000 2.572 434 V HA 0.557 4.678 4.120 0.001 0.000 0.291 434 V C 1.275 177.431 176.094 0.102 0.000 1.039 434 V CA 0.933 63.280 62.300 0.079 0.000 1.055 434 V CB 0.558 32.445 31.823 0.108 0.000 0.969 434 V HN 1.526 nan 8.190 nan 0.000 0.482 435 T N 0.614 115.223 114.554 0.092 0.000 2.888 435 T HA 0.502 4.853 4.350 0.001 0.000 0.288 435 T C 0.028 174.825 174.700 0.160 0.000 1.063 435 T CA -0.679 61.489 62.100 0.114 0.000 1.010 435 T CB 1.082 69.994 68.868 0.073 0.000 1.214 435 T HN 0.619 nan 8.240 nan 0.000 0.533 436 N N 0.003 118.805 118.700 0.169 0.000 2.725 436 N HA -0.133 4.607 4.740 0.001 0.000 0.251 436 N C -1.330 174.412 175.510 0.387 0.000 1.031 436 N CA 1.042 54.217 53.050 0.209 0.000 0.720 436 N CB -1.188 37.391 38.487 0.153 0.000 0.930 436 N HN 0.699 nan 8.380 nan 0.000 0.543 437 W N 1.265 122.601 121.300 0.059 0.000 2.680 437 W HA 0.244 4.905 4.660 0.001 0.000 0.305 437 W C -0.318 176.236 176.519 0.058 0.000 1.033 437 W CA -0.467 56.914 57.345 0.059 0.000 1.242 437 W CB 0.705 30.204 29.460 0.064 0.000 1.138 437 W HN 0.112 nan 8.180 nan 0.000 0.358 438 T N 0.255 114.706 114.554 -0.172 0.000 2.902 438 T HA 0.128 4.478 4.350 0.001 0.000 0.280 438 T C 0.576 175.046 174.700 -0.385 0.000 0.992 438 T CA -0.205 61.786 62.100 -0.182 0.000 1.015 438 T CB 1.743 70.546 68.868 -0.109 0.000 1.044 438 T HN 0.395 nan 8.240 nan 0.000 0.520 439 Y N 0.701 120.838 120.300 -0.271 0.000 2.207 439 Y HA -0.178 4.373 4.550 0.001 0.000 0.287 439 Y C 2.847 178.565 175.900 -0.303 0.000 1.156 439 Y CA 2.228 60.166 58.100 -0.271 0.000 1.182 439 Y CB -0.332 38.034 38.460 -0.156 0.000 0.979 439 Y HN 0.872 nan 8.280 nan 0.000 0.521 440 Q N 0.155 119.748 119.800 -0.345 0.000 2.096 440 Q HA -0.244 4.096 4.340 0.001 0.000 0.204 440 Q C 1.953 177.636 176.000 -0.528 0.000 0.982 440 Q CA 2.150 57.726 55.803 -0.378 0.000 0.850 440 Q CB -0.144 28.477 28.738 -0.195 0.000 0.901 440 Q HN 0.673 nan 8.270 nan 0.000 0.422 441 E N 0.175 120.010 120.200 -0.609 0.000 2.072 441 E HA -0.192 4.159 4.350 0.001 0.000 0.191 441 E C 2.060 178.111 176.600 -0.915 0.000 0.985 441 E CA 1.054 57.012 56.400 -0.737 0.000 0.801 441 E CB -0.134 29.133 29.700 -0.721 0.000 0.750 441 E HN 0.296 nan 8.360 nan 0.000 0.452 442 L N 1.650 122.151 121.223 -1.203 0.000 2.046 442 L HA -0.179 4.161 4.340 0.001 0.000 0.208 442 L C 2.259 178.850 176.870 -0.466 0.000 1.077 442 L CA 1.848 56.214 54.840 -0.791 0.000 0.747 442 L CB -0.363 41.327 42.059 -0.616 0.000 0.896 442 L HN 0.019 nan 8.230 nan 0.000 0.432 443 E N 0.170 119.943 120.200 -0.712 0.000 2.085 443 E HA -0.244 4.106 4.350 0.001 0.000 0.194 443 E C 2.039 178.507 176.600 -0.221 0.000 0.994 443 E CA 1.491 57.591 56.400 -0.501 0.000 0.801 443 E CB -0.173 29.116 29.700 -0.685 0.000 0.743 443 E HN 0.631 nan 8.360 nan 0.000 0.453 444 A N 0.136 122.796 122.820 -0.267 0.000 1.933 444 A HA -0.135 4.185 4.320 0.001 0.000 0.218 444 A C 2.447 179.976 177.584 -0.092 0.000 1.175 444 A CA 2.047 53.986 52.037 -0.163 0.000 0.628 444 A CB -0.856 18.022 19.000 -0.203 0.000 0.814 444 A HN 0.331 nan 8.150 nan 0.000 0.444 445 T N -1.290 113.218 114.554 -0.077 0.000 2.708 445 T HA -0.162 4.188 4.350 0.001 0.000 0.266 445 T C 1.865 176.539 174.700 -0.044 0.000 1.037 445 T CA 1.852 63.954 62.100 0.002 0.000 1.146 445 T CB -0.452 68.517 68.868 0.169 0.000 0.865 445 T HN 0.793 nan 8.240 nan 0.000 0.435 446 H N 1.190 120.206 119.070 -0.090 0.000 2.319 446 H HA -0.080 4.476 4.556 0.001 0.000 0.299 446 H C 2.407 177.711 175.328 -0.040 0.000 1.092 446 H CA 1.636 57.650 56.048 -0.056 0.000 1.302 446 H CB -0.074 29.696 29.762 0.013 0.000 1.373 446 H HN 0.118 nan 8.280 nan 0.000 0.497 447 Q N 0.160 119.941 119.800 -0.033 0.000 2.084 447 Q HA -0.063 4.277 4.340 0.001 0.000 0.202 447 Q C 2.600 178.544 176.000 -0.092 0.000 0.978 447 Q CA 1.275 57.042 55.803 -0.061 0.000 0.844 447 Q CB -0.779 27.953 28.738 -0.009 0.000 0.898 447 Q HN 0.641 nan 8.270 nan 0.000 0.426 448 A N 0.806 123.577 122.820 -0.082 0.000 1.877 448 A HA -0.140 4.180 4.320 0.001 0.000 0.216 448 A C 2.293 179.829 177.584 -0.080 0.000 1.186 448 A CA 1.153 53.151 52.037 -0.065 0.000 0.620 448 A CB -0.779 18.191 19.000 -0.049 0.000 0.822 448 A HN 0.321 nan 8.150 nan 0.000 0.443 449 L N -0.714 120.409 121.223 -0.166 0.000 2.042 449 L HA -0.195 4.145 4.340 0.001 0.000 0.210 449 L C 2.832 179.678 176.870 -0.039 0.000 1.076 449 L CA 1.854 56.590 54.840 -0.173 0.000 0.749 449 L CB -0.929 40.808 42.059 -0.537 0.000 0.893 449 L HN 0.360 nan 8.230 nan 0.000 0.432 450 T N -0.709 113.754 114.554 -0.152 0.000 2.684 450 T HA -0.195 4.155 4.350 0.001 0.000 0.267 450 T C 1.983 176.663 174.700 -0.032 0.000 1.036 450 T CA 1.270 63.316 62.100 -0.090 0.000 1.148 450 T CB -0.198 68.577 68.868 -0.155 0.000 0.863 450 T HN 0.298 nan 8.240 nan 0.000 0.436 451 R N 0.937 121.416 120.500 -0.035 0.000 2.120 451 R HA -0.046 4.295 4.340 0.001 0.000 0.234 451 R C 2.116 178.411 176.300 -0.007 0.000 1.123 451 R CA 1.133 57.222 56.100 -0.019 0.000 0.975 451 R CB -0.171 30.118 30.300 -0.018 0.000 0.866 451 R HN 0.525 nan 8.270 nan 0.000 0.446 452 E N -0.663 119.551 120.200 0.024 0.000 2.502 452 E HA 0.042 4.392 4.350 0.001 0.000 0.194 452 E C 0.668 177.240 176.600 -0.046 0.000 1.062 452 E CA 0.347 56.770 56.400 0.039 0.000 0.867 452 E CB 0.583 30.378 29.700 0.159 0.000 0.888 452 E HN 0.530 nan 8.360 nan 0.000 0.510 453 G N 0.360 109.131 108.800 -0.048 0.000 2.144 453 G HA2 -0.271 3.689 3.960 0.001 0.000 0.218 453 G HA3 -0.271 3.689 3.960 0.001 0.000 0.218 453 G C -0.341 174.450 174.900 -0.181 0.000 0.988 453 G CA -0.378 44.643 45.100 -0.132 0.000 0.659 453 G HN 0.205 nan 8.290 nan 0.000 0.522 454 Y N -0.725 119.560 120.300 -0.025 0.000 2.335 454 Y HA 0.609 5.160 4.550 0.001 0.000 0.323 454 Y C 0.663 176.619 175.900 0.092 0.000 1.224 454 Y CA -0.746 57.375 58.100 0.034 0.000 1.241 454 Y CB 1.943 40.429 38.460 0.044 0.000 1.235 454 Y HN 0.081 nan 8.280 nan 0.000 0.492 455 V N 3.442 123.530 119.914 0.290 0.000 2.577 455 V HA 0.177 4.297 4.120 0.001 0.000 0.303 455 V C -0.793 175.347 176.094 0.076 0.000 1.042 455 V CA -1.251 61.139 62.300 0.150 0.000 0.872 455 V CB 1.590 33.380 31.823 -0.055 0.000 0.998 455 V HN 0.582 nan 8.190 nan 0.000 0.423 456 F N 5.641 125.479 119.950 -0.187 0.000 2.578 456 F HA 0.328 4.856 4.527 0.001 0.000 0.376 456 F C 0.997 176.580 175.800 -0.362 0.000 1.085 456 F CA 0.574 58.210 58.000 -0.606 0.000 1.260 456 F CB 1.282 39.981 39.000 -0.501 0.000 1.095 456 F HN 0.349 nan 8.300 nan 0.000 0.573 457 V N 2.540 121.810 119.914 -1.073 0.000 3.548 457 V HA 0.736 4.857 4.120 0.001 0.000 0.279 457 V C 0.498 176.103 176.094 -0.814 0.000 1.446 457 V CA 0.483 62.335 62.300 -0.747 0.000 1.023 457 V CB -0.165 31.422 31.823 -0.394 0.000 0.820 457 V HN 1.264 nan 8.190 nan 0.000 0.438 458 G N -0.940 106.942 108.800 -1.530 0.000 2.339 458 G HA2 0.374 4.335 3.960 0.001 0.000 0.302 458 G HA3 0.374 4.335 3.960 0.001 0.000 0.302 458 G C -1.924 172.693 174.900 -0.472 0.000 1.425 458 G CA -0.768 43.846 45.100 -0.810 0.000 0.899 458 G HN 0.100 nan 8.290 nan 0.000 0.619 459 Y N 0.092 120.459 120.300 0.112 0.000 2.310 459 Y HA 0.613 5.163 4.550 0.001 0.000 0.326 459 Y C 0.568 176.596 175.900 0.213 0.000 1.151 459 Y CA 0.057 58.298 58.100 0.235 0.000 1.195 459 Y CB 1.724 40.336 38.460 0.254 0.000 1.210 459 Y HN 0.728 nan 8.280 nan 0.000 0.483 460 H N 1.170 120.422 119.070 0.304 0.000 2.646 460 H HA 0.563 5.119 4.556 0.001 0.000 0.328 460 H C -0.276 175.184 175.328 0.221 0.000 0.998 460 H CA -0.688 55.487 56.048 0.210 0.000 1.225 460 H CB 0.884 30.738 29.762 0.152 0.000 1.457 460 H HN 0.839 nan 8.280 nan 0.000 0.505 461 G N 3.138 111.848 108.800 -0.150 0.000 2.348 461 G HA2 0.491 4.451 3.960 0.001 0.000 0.312 461 G HA3 0.491 4.451 3.960 0.001 0.000 0.312 461 G C -0.695 174.093 174.900 -0.186 0.000 1.126 461 G CA -0.121 44.944 45.100 -0.057 0.000 0.865 461 G HN 0.691 nan 8.290 nan 0.000 0.474 462 T N -0.317 114.234 114.554 -0.004 0.000 2.661 462 T HA 0.417 4.768 4.350 0.001 0.000 0.305 462 T C -0.372 174.373 174.700 0.076 0.000 1.441 462 T CA -0.590 61.533 62.100 0.038 0.000 0.999 462 T CB 0.768 69.712 68.868 0.126 0.000 1.650 462 T HN 0.845 nan 8.240 nan 0.000 0.489 463 N N 0.352 119.095 118.700 0.072 0.000 2.381 463 N HA 0.214 4.954 4.740 0.001 0.000 0.254 463 N C 1.307 176.852 175.510 0.058 0.000 1.264 463 N CA 0.195 53.285 53.050 0.066 0.000 0.942 463 N CB 0.123 38.623 38.487 0.021 0.000 1.190 463 N HN 0.830 nan 8.380 nan 0.000 0.495 464 H N -1.114 117.986 119.070 0.051 0.000 2.495 464 H HA 0.002 4.559 4.556 0.001 0.000 0.287 464 H C 1.047 176.399 175.328 0.041 0.000 1.033 464 H CA 1.009 57.084 56.048 0.045 0.000 1.307 464 H CB -0.411 29.372 29.762 0.035 0.000 1.401 464 H HN 0.317 nan 8.280 nan 0.000 0.555 465 V N 1.802 121.427 119.914 -0.483 0.000 2.302 465 V HA -0.114 4.006 4.120 0.001 0.000 0.243 465 V C 3.200 179.241 176.094 -0.089 0.000 1.036 465 V CA 1.572 63.703 62.300 -0.282 0.000 1.020 465 V CB -1.078 30.553 31.823 -0.320 0.000 0.657 465 V HN 0.605 nan 8.190 nan 0.000 0.453 466 A N 0.112 122.901 122.820 -0.053 0.000 1.972 466 A HA -0.106 4.215 4.320 0.001 0.000 0.219 466 A C 2.381 180.002 177.584 0.062 0.000 1.169 466 A CA 2.053 54.105 52.037 0.025 0.000 0.635 466 A CB -0.718 18.323 19.000 0.070 0.000 0.810 466 A HN 0.568 nan 8.150 nan 0.000 0.446 467 A N -0.932 121.932 122.820 0.074 0.000 1.902 467 A HA -0.175 4.146 4.320 0.001 0.000 0.217 467 A C 2.141 179.763 177.584 0.063 0.000 1.181 467 A CA 2.045 54.144 52.037 0.103 0.000 0.623 467 A CB -0.472 18.601 19.000 0.120 0.000 0.818 467 A HN 0.528 nan 8.150 nan 0.000 0.443 468 Q N -0.236 119.589 119.800 0.042 0.000 2.084 468 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 468 Q C 1.987 177.994 176.000 0.013 0.000 0.978 468 Q CA 2.497 58.313 55.803 0.023 0.000 0.844 468 Q CB -0.901 27.852 28.738 0.024 0.000 0.898 468 Q HN 0.571 nan 8.270 nan 0.000 0.426 469 T N 0.588 115.150 114.554 0.014 0.000 2.708 469 T HA -0.106 4.245 4.350 0.001 0.000 0.266 469 T C 1.734 176.442 174.700 0.014 0.000 1.037 469 T CA 1.539 63.643 62.100 0.007 0.000 1.146 469 T CB -0.251 68.618 68.868 0.003 0.000 0.865 469 T HN 0.275 nan 8.240 nan 0.000 0.435 470 I N 0.692 121.281 120.570 0.032 0.000 2.252 470 I HA -0.123 4.047 4.170 0.001 0.000 0.245 470 I C 2.419 178.554 176.117 0.029 0.000 1.102 470 I CA 0.797 62.119 61.300 0.037 0.000 1.385 470 I CB -0.331 37.697 38.000 0.046 0.000 1.064 470 I HN 0.084 nan 8.210 nan 0.000 0.414 471 V N 1.227 121.155 119.914 0.023 0.000 2.407 471 V HA -0.247 3.874 4.120 0.001 0.000 0.248 471 V C 2.123 178.211 176.094 -0.011 0.000 1.055 471 V CA 1.718 64.018 62.300 0.001 0.000 1.049 471 V CB -0.823 30.987 31.823 -0.023 0.000 0.662 471 V HN 0.451 nan 8.190 nan 0.000 0.455 472 N N 0.182 118.878 118.700 -0.008 0.000 2.084 472 N HA -0.073 4.668 4.740 0.001 0.000 0.190 472 N C 1.083 176.589 175.510 -0.006 0.000 1.030 472 N CA 1.081 54.124 53.050 -0.011 0.000 0.849 472 N CB -0.046 38.434 38.487 -0.010 0.000 1.012 472 N HN 0.504 nan 8.380 nan 0.000 0.423 473 R N -0.392 120.108 120.500 0.001 0.000 2.808 473 R HA 0.237 4.577 4.340 0.001 0.000 0.254 473 R C -1.764 174.546 176.300 0.016 0.000 1.145 473 R CA -0.370 55.734 56.100 0.006 0.000 1.066 473 R CB 0.449 30.745 30.300 -0.005 0.000 1.268 473 R HN -0.086 nan 8.270 nan 0.000 0.447 474 I N 3.902 124.497 120.570 0.041 0.000 2.452 474 I HA 0.450 4.621 4.170 0.001 0.000 0.287 474 I C 0.164 176.321 176.117 0.067 0.000 1.079 474 I CA 0.196 61.549 61.300 0.089 0.000 1.387 474 I CB 1.401 39.482 38.000 0.135 0.000 1.404 474 I HN 0.723 nan 8.210 nan 0.000 0.522 475 A N 8.277 131.093 122.820 -0.006 0.000 2.549 475 A HA 0.825 5.145 4.320 0.001 0.000 0.297 475 A C -2.577 174.643 177.584 -0.606 0.000 1.061 475 A CA -1.162 50.764 52.037 -0.185 0.000 0.690 475 A CB 1.189 20.096 19.000 -0.156 0.000 1.287 475 A HN 0.470 nan 8.150 nan 0.000 0.402 486 E N 1.488 121.804 120.200 0.193 0.000 2.110 486 E HA -0.195 4.155 4.350 0.001 0.000 0.193 486 E C 1.480 178.205 176.600 0.209 0.000 0.988 486 E CA 1.694 58.210 56.400 0.193 0.000 0.804 486 E CB 0.063 29.842 29.700 0.132 0.000 0.745 486 E HN 0.440 nan 8.360 nan 0.000 0.458 487 E N 1.377 121.670 120.200 0.155 0.000 2.046 487 E HA -0.225 4.125 4.350 0.001 0.000 0.190 487 E C 1.983 178.643 176.600 0.101 0.000 0.982 487 E CA 1.381 57.859 56.400 0.130 0.000 0.800 487 E CB -0.013 29.736 29.700 0.082 0.000 0.756 487 E HN 0.008 nan 8.360 nan 0.000 0.449 488 K N -0.441 119.988 120.400 0.049 0.000 2.063 488 K HA -0.154 4.166 4.320 0.001 0.000 0.208 488 K C 0.841 177.274 176.600 -0.277 0.000 1.048 488 K CA 1.778 57.980 56.287 -0.140 0.000 0.928 488 K CB -0.237 32.154 32.500 -0.181 0.000 0.713 488 K HN 0.298 nan 8.250 nan 0.000 0.442 489 W N 1.024 122.384 121.300 0.100 0.000 3.194 489 W HA 0.328 4.989 4.660 0.001 0.000 0.408 489 W C 0.387 177.027 176.519 0.202 0.000 1.072 489 W CA -0.579 56.846 57.345 0.133 0.000 1.953 489 W CB 0.165 29.719 29.460 0.157 0.000 1.091 489 W HN 0.077 nan 8.180 nan 0.000 0.699 490 G N 0.972 109.956 108.800 0.306 0.000 2.441 490 G HA2 0.472 4.432 3.960 0.001 0.000 0.243 490 G HA3 0.472 4.432 3.960 0.001 0.000 0.243 490 G C 0.216 175.180 174.900 0.107 0.000 1.281 490 G CA 0.669 45.978 45.100 0.348 0.000 0.854 490 G HN 0.280 nan 8.290 nan 0.000 0.560 491 G N -0.131 108.620 108.800 -0.082 0.000 2.343 491 G HA2 0.437 4.398 3.960 0.001 0.000 0.289 491 G HA3 0.437 4.398 3.960 0.001 0.000 0.289 491 G C -1.700 172.667 174.900 -0.887 0.000 1.295 491 G CA -0.788 43.677 45.100 -1.058 0.000 0.869 491 G HN 1.145 nan 8.290 nan 0.000 0.522 492 L N 0.680 121.248 121.223 -1.091 0.000 2.260 492 L HA 0.742 5.082 4.340 0.001 0.000 0.289 492 L C -1.000 175.742 176.870 -0.214 0.000 1.057 492 L CA -0.956 53.566 54.840 -0.529 0.000 0.811 492 L CB 0.205 41.964 42.059 -0.499 0.000 1.184 492 L HN 0.464 nan 8.230 nan 0.000 0.429 493 Y N 4.652 124.917 120.300 -0.059 0.000 2.313 493 Y HA 0.567 5.117 4.550 0.001 0.000 0.332 493 Y C 0.325 176.304 175.900 0.133 0.000 1.071 493 Y CA -0.198 57.910 58.100 0.013 0.000 1.169 493 Y CB 1.533 39.970 38.460 -0.039 0.000 1.192 493 Y HN 0.515 nan 8.280 nan 0.000 0.487 494 V N -0.140 119.872 119.914 0.162 0.000 3.130 494 V HA 1.040 5.160 4.120 0.001 0.000 0.310 494 V C -1.117 175.075 176.094 0.162 0.000 1.158 494 V CA -1.293 61.115 62.300 0.180 0.000 1.029 494 V CB 1.735 33.611 31.823 0.088 0.000 1.057 494 V HN 0.870 nan 8.190 nan 0.000 0.436 495 A N 0.865 123.809 122.820 0.208 0.000 2.422 495 A HA 0.736 5.057 4.320 0.001 0.000 0.302 495 A C 0.631 178.387 177.584 0.286 0.000 1.041 495 A CA 0.055 52.232 52.037 0.234 0.000 0.708 495 A CB 1.741 20.901 19.000 0.266 0.000 1.257 495 A HN 1.801 nan 8.150 nan 0.000 0.414 496 T N -0.979 113.737 114.554 0.270 0.000 2.995 496 T HA -0.037 4.313 4.350 0.001 0.000 0.269 496 T C 0.695 175.661 174.700 0.442 0.000 1.091 496 T CA 1.637 63.938 62.100 0.335 0.000 1.128 496 T CB -0.446 68.598 68.868 0.294 0.000 0.891 496 T HN 0.718 nan 8.240 nan 0.000 0.492 497 H N 1.026 120.254 119.070 0.262 0.000 2.705 497 H HA 0.689 5.246 4.556 0.001 0.000 0.291 497 H C 1.227 176.668 175.328 0.188 0.000 1.085 497 H CA -0.366 55.804 56.048 0.204 0.000 1.357 497 H CB 0.864 30.706 29.762 0.133 0.000 1.419 497 H HN 0.128 nan 8.280 nan 0.000 0.462 498 A N 4.129 126.829 122.820 -0.200 0.000 1.940 498 A HA -0.230 4.090 4.320 0.001 0.000 0.219 498 A C 2.163 179.589 177.584 -0.263 0.000 1.176 498 A CA 1.825 53.647 52.037 -0.360 0.000 0.631 498 A CB -0.403 18.204 19.000 -0.654 0.000 0.814 498 A HN 0.784 nan 8.150 nan 0.000 0.446 499 E N 0.185 120.144 120.200 -0.402 0.000 2.153 499 E HA -0.115 4.236 4.350 0.001 0.000 0.194 499 E C 1.698 178.331 176.600 0.054 0.000 0.988 499 E CA 1.505 57.810 56.400 -0.158 0.000 0.811 499 E CB -0.529 29.084 29.700 -0.145 0.000 0.746 499 E HN 0.289 nan 8.360 nan 0.000 0.466 500 V N 0.829 120.825 119.914 0.136 0.000 2.261 500 V HA -0.264 3.856 4.120 0.001 0.000 0.246 500 V C 2.434 178.684 176.094 0.259 0.000 1.047 500 V CA 1.962 64.389 62.300 0.213 0.000 1.015 500 V CB -1.103 30.883 31.823 0.271 0.000 0.642 500 V HN 0.465 nan 8.190 nan 0.000 0.446 501 A N -1.046 121.917 122.820 0.238 0.000 1.933 501 A HA -0.283 4.038 4.320 0.001 0.000 0.218 501 A C 2.244 179.949 177.584 0.202 0.000 1.175 501 A CA 1.850 54.039 52.037 0.254 0.000 0.628 501 A CB -0.900 18.237 19.000 0.228 0.000 0.814 501 A HN 0.719 nan 8.150 nan 0.000 0.444 502 H N -0.107 118.974 119.070 0.019 0.000 2.456 502 H HA -0.096 4.460 4.556 0.001 0.000 0.296 502 H C 2.146 177.454 175.328 -0.034 0.000 1.079 502 H CA 1.441 57.476 56.048 -0.021 0.000 1.322 502 H CB -0.278 29.440 29.762 -0.074 0.000 1.388 502 H HN 0.431 nan 8.280 nan 0.000 0.538 503 G N -0.723 108.071 108.800 -0.009 0.000 2.470 503 G HA2 -0.251 3.709 3.960 0.001 0.000 0.220 503 G HA3 -0.251 3.709 3.960 0.001 0.000 0.220 503 G C 0.820 175.504 174.900 -0.360 0.000 1.121 503 G CA 0.481 45.448 45.100 -0.221 0.000 0.766 503 G HN 0.437 nan 8.290 nan 0.000 0.553 504 Y N 0.074 120.321 120.300 -0.089 0.000 2.458 504 Y HA 0.499 5.050 4.550 0.001 0.000 0.256 504 Y C 1.912 177.743 175.900 -0.114 0.000 1.159 504 Y CA -0.378 57.662 58.100 -0.100 0.000 1.261 504 Y CB 0.487 38.879 38.460 -0.113 0.000 1.119 504 Y HN 0.174 nan 8.280 nan 0.000 0.524 505 A N 2.174 124.971 122.820 -0.038 0.000 3.168 505 A HA 0.524 4.844 4.320 0.001 0.000 0.260 505 A C 0.253 177.799 177.584 -0.063 0.000 1.598 505 A CA -0.299 51.709 52.037 -0.048 0.000 1.285 505 A CB -0.998 17.952 19.000 -0.083 0.000 1.149 505 A HN 0.449 nan 8.150 nan 0.000 0.630 506 R N -0.309 120.188 120.500 -0.005 0.000 2.709 506 R HA 0.532 4.872 4.340 0.001 0.000 0.270 506 R C -1.391 174.951 176.300 0.070 0.000 1.038 506 R CA -0.980 55.133 56.100 0.022 0.000 0.872 506 R CB 0.598 30.880 30.300 -0.030 0.000 1.259 506 R HN 0.115 nan 8.270 nan 0.000 0.473 507 I N 2.018 122.660 120.570 0.119 0.000 2.754 507 I HA 0.027 4.198 4.170 0.001 0.000 0.285 507 I C 1.083 177.329 176.117 0.215 0.000 1.166 507 I CA 0.166 61.556 61.300 0.150 0.000 1.417 507 I CB 0.857 38.951 38.000 0.157 0.000 1.382 507 I HN 0.842 nan 8.210 nan 0.000 0.588 508 K N 3.246 123.761 120.400 0.192 0.000 2.481 508 K HA 0.323 4.644 4.320 0.001 0.000 0.210 508 K C -0.306 176.457 176.600 0.271 0.000 1.161 508 K CA -0.276 56.119 56.287 0.181 0.000 1.023 508 K CB 0.665 33.198 32.500 0.056 0.000 0.971 508 K HN 0.469 nan 8.250 nan 0.000 0.577 509 E N 1.621 121.962 120.200 0.236 0.000 2.224 509 E HA 0.278 4.629 4.350 0.001 0.000 0.265 509 E C -0.653 176.006 176.600 0.098 0.000 0.878 509 E CA -1.020 55.488 56.400 0.180 0.000 0.759 509 E CB 2.029 31.785 29.700 0.093 0.000 1.164 509 E HN 0.327 nan 8.360 nan 0.000 0.414 510 G N 0.790 109.613 108.800 0.038 0.000 2.432 510 G HA2 0.205 4.165 3.960 0.001 0.000 0.257 510 G HA3 0.205 4.165 3.960 0.001 0.000 0.257 510 G C 0.742 175.604 174.900 -0.063 0.000 1.238 510 G CA -0.261 44.747 45.100 -0.153 0.000 0.838 510 G HN 0.496 nan 8.290 nan 0.000 0.547 511 T N -0.445 114.062 114.554 -0.078 0.000 3.134 511 T HA 0.386 4.737 4.350 0.001 0.000 0.260 511 T C 1.159 175.820 174.700 -0.066 0.000 1.027 511 T CA 0.228 62.297 62.100 -0.053 0.000 0.913 511 T CB 0.398 69.242 68.868 -0.042 0.000 1.046 511 T HN 0.666 nan 8.240 nan 0.000 0.553 512 G N 1.769 110.523 108.800 -0.077 0.000 2.588 512 G HA2 0.453 4.414 3.960 0.001 0.000 0.278 512 G HA3 0.453 4.414 3.960 0.001 0.000 0.278 512 G C -0.199 174.637 174.900 -0.107 0.000 1.307 512 G CA -0.946 44.106 45.100 -0.081 0.000 1.016 512 G HN 0.700 nan 8.290 nan 0.000 0.503 513 E N -1.371 118.737 120.200 -0.152 0.000 2.392 513 E HA 0.108 4.458 4.350 0.001 0.000 0.264 513 E C -0.831 175.613 176.600 -0.259 0.000 1.024 513 E CA -0.462 55.718 56.400 -0.368 0.000 0.903 513 E CB 0.218 29.591 29.700 -0.545 0.000 0.963 513 E HN 0.522 nan 8.360 nan 0.000 0.432 514 Y N 1.429 121.730 120.300 0.001 0.000 4.324 514 Y HA -0.253 4.297 4.550 0.000 0.000 0.224 514 Y C 1.333 177.240 175.900 0.012 0.000 1.113 514 Y CA 1.202 59.306 58.100 0.007 0.000 1.887 514 Y CB -2.207 36.258 38.460 0.007 0.000 1.602 514 Y HN 1.081 nan 8.280 nan 0.000 0.654 515 G N -0.830 108.010 108.800 0.067 0.000 2.143 515 G HA2 -0.317 3.643 3.960 0.001 0.000 0.248 515 G HA3 -0.317 3.643 3.960 0.001 0.000 0.248 515 G C 0.131 175.065 174.900 0.058 0.000 0.991 515 G CA 0.030 45.165 45.100 0.059 0.000 0.689 515 G HN 0.513 nan 8.290 nan 0.000 0.522 516 L N 1.939 123.191 121.223 0.048 0.000 2.439 516 L HA 0.357 4.698 4.340 0.001 0.000 0.269 516 L C -1.158 175.653 176.870 -0.097 0.000 1.179 516 L CA -1.813 53.034 54.840 0.012 0.000 0.828 516 L CB 0.552 42.633 42.059 0.037 0.000 1.106 516 L HN 0.001 nan 8.230 nan 0.000 0.467 517 P HA 0.089 nan 4.420 nan 0.000 0.274 517 P C -0.495 176.688 177.300 -0.196 0.000 1.231 517 P CA -0.470 62.405 63.100 -0.376 0.000 0.790 517 P CB 0.659 31.896 31.700 -0.773 0.000 0.951 518 T N -0.742 113.716 114.554 -0.159 0.000 2.788 518 T HA 0.168 4.518 4.350 0.001 0.000 0.287 518 T C 1.392 176.041 174.700 -0.085 0.000 1.007 518 T CA -0.366 61.678 62.100 -0.093 0.000 1.005 518 T CB 0.672 69.499 68.868 -0.068 0.000 1.012 518 T HN 0.272 nan 8.240 nan 0.000 0.530 519 R N 1.037 121.507 120.500 -0.050 0.000 2.091 519 R HA -0.044 4.296 4.340 0.001 0.000 0.238 519 R C 2.496 178.776 176.300 -0.033 0.000 1.136 519 R CA 2.096 58.175 56.100 -0.035 0.000 0.959 519 R CB -1.327 28.961 30.300 -0.020 0.000 0.856 519 R HN 0.828 nan 8.270 nan 0.000 0.437 520 A N 0.394 123.195 122.820 -0.030 0.000 1.933 520 A HA -0.168 4.152 4.320 0.001 0.000 0.218 520 A C 1.999 179.572 177.584 -0.018 0.000 1.175 520 A CA 1.756 53.781 52.037 -0.020 0.000 0.628 520 A CB -0.496 18.500 19.000 -0.006 0.000 0.814 520 A HN 0.577 nan 8.150 nan 0.000 0.444 521 E N -0.597 119.576 120.200 -0.045 0.000 2.106 521 E HA -0.154 4.196 4.350 0.001 0.000 0.192 521 E C 2.322 178.884 176.600 -0.063 0.000 0.984 521 E CA 0.985 57.345 56.400 -0.067 0.000 0.806 521 E CB -0.129 29.470 29.700 -0.169 0.000 0.750 521 E HN 0.534 nan 8.360 nan 0.000 0.458 522 R N 0.632 121.087 120.500 -0.075 0.000 2.092 522 R HA -0.105 4.236 4.340 0.001 0.000 0.231 522 R C 1.362 177.680 176.300 0.031 0.000 1.119 522 R CA 1.254 57.353 56.100 -0.002 0.000 0.970 522 R CB -0.021 30.277 30.300 -0.004 0.000 0.864 522 R HN 0.120 nan 8.270 nan 0.000 0.440 523 D N 0.421 120.824 120.400 0.006 0.000 2.347 523 D HA 0.059 4.699 4.640 0.001 0.000 0.213 523 D C 0.420 176.719 176.300 -0.001 0.000 0.985 523 D CA 0.354 54.357 54.000 0.005 0.000 0.879 523 D CB -0.006 40.789 40.800 -0.008 0.000 0.919 523 D HN 0.178 nan 8.370 nan 0.000 0.526 524 A N 0.881 123.704 122.820 0.005 0.000 2.386 524 A HA 0.402 4.723 4.320 0.001 0.000 0.246 524 A C 0.520 178.120 177.584 0.027 0.000 1.089 524 A CA 0.041 52.072 52.037 -0.009 0.000 0.790 524 A CB 0.542 19.576 19.000 0.056 0.000 1.042 524 A HN -0.097 nan 8.150 nan 0.000 0.497 525 R N -0.195 120.315 120.500 0.018 0.000 2.744 525 R HA 0.516 4.857 4.340 0.001 0.000 0.279 525 R C 0.405 176.753 176.300 0.082 0.000 0.977 525 R CA -0.060 56.067 56.100 0.046 0.000 0.906 525 R CB 1.546 31.867 30.300 0.036 0.000 1.197 525 R HN 0.948 nan 8.270 nan 0.000 0.463 526 G N 0.191 109.033 108.800 0.070 0.000 2.553 526 G HA2 0.431 4.391 3.960 0.001 0.000 0.278 526 G HA3 0.431 4.391 3.960 0.001 0.000 0.278 526 G C -0.824 174.132 174.900 0.092 0.000 1.349 526 G CA -0.286 44.866 45.100 0.088 0.000 1.037 526 G HN 0.237 nan 8.290 nan 0.000 0.508 527 V N 0.756 120.733 119.914 0.105 0.000 2.709 527 V HA 0.371 4.491 4.120 0.001 0.000 0.308 527 V C -0.271 175.909 176.094 0.144 0.000 1.062 527 V CA -0.743 61.633 62.300 0.127 0.000 0.901 527 V CB 1.905 33.809 31.823 0.136 0.000 1.003 527 V HN 0.596 nan 8.190 nan 0.000 0.425 528 M N 5.570 125.274 119.600 0.174 0.000 2.108 528 M HA 0.526 5.007 4.480 0.001 0.000 0.354 528 M C -0.765 175.721 176.300 0.310 0.000 1.229 528 M CA -0.013 55.426 55.300 0.231 0.000 1.081 528 M CB 0.943 33.663 32.600 0.201 0.000 1.606 528 M HN 0.420 nan 8.290 nan 0.000 0.467 529 L N 3.364 124.804 121.223 0.362 0.000 2.330 529 L HA 0.583 4.923 4.340 0.001 0.000 0.271 529 L C 0.143 177.273 176.870 0.434 0.000 1.013 529 L CA -0.884 54.171 54.840 0.359 0.000 0.816 529 L CB 1.779 44.021 42.059 0.305 0.000 1.287 529 L HN 0.615 nan 8.230 nan 0.000 0.435 530 R N 1.282 122.013 120.500 0.386 0.000 2.338 530 R HA 0.581 4.921 4.340 0.001 0.000 0.317 530 R C -1.154 175.319 176.300 0.288 0.000 0.968 530 R CA -0.641 55.672 56.100 0.355 0.000 0.849 530 R CB 2.035 32.605 30.300 0.450 0.000 1.128 530 R HN 0.276 nan 8.270 nan 0.000 0.448 531 V N 4.280 124.211 119.914 0.029 0.000 2.483 531 V HA 0.394 4.515 4.120 0.001 0.000 0.295 531 V C -0.822 175.172 176.094 -0.168 0.000 1.035 531 V CA -0.673 61.641 62.300 0.024 0.000 0.896 531 V CB 1.120 32.927 31.823 -0.026 0.000 0.986 531 V HN 0.616 nan 8.190 nan 0.000 0.447 532 Y N 4.578 124.892 120.300 0.022 0.000 2.446 532 Y HA 0.729 5.280 4.550 0.001 0.000 0.345 532 Y C 0.239 176.208 175.900 0.116 0.000 0.984 532 Y CA -0.908 57.226 58.100 0.056 0.000 1.058 532 Y CB 2.012 40.508 38.460 0.060 0.000 1.220 532 Y HN 0.627 nan 8.280 nan 0.000 0.455 533 I N 0.113 120.816 120.570 0.222 0.000 2.693 533 I HA 0.728 4.898 4.170 0.001 0.000 0.303 533 I C -3.004 173.195 176.117 0.137 0.000 1.025 533 I CA -3.177 58.230 61.300 0.177 0.000 1.086 533 I CB 2.242 40.230 38.000 -0.020 0.000 1.268 533 I HN 0.240 nan 8.210 nan 0.000 0.440 534 P HA 0.093 nan 4.420 nan 0.000 0.265 534 P C 0.201 177.396 177.300 -0.176 0.000 1.193 534 P CA -0.228 62.719 63.100 -0.255 0.000 0.765 534 P CB 0.564 32.113 31.700 -0.251 0.000 0.823 535 R N 3.205 123.593 120.500 -0.187 0.000 2.139 535 R HA -0.195 4.146 4.340 0.001 0.000 0.243 535 R C 1.665 177.876 176.300 -0.148 0.000 1.145 535 R CA 1.918 57.925 56.100 -0.155 0.000 0.976 535 R CB -1.487 28.736 30.300 -0.128 0.000 0.866 535 R HN 0.392 nan 8.270 nan 0.000 0.449 536 A N 1.111 123.847 122.820 -0.140 0.000 2.019 536 A HA -0.072 4.248 4.320 0.001 0.000 0.219 536 A C 2.120 179.641 177.584 -0.105 0.000 1.164 536 A CA 1.573 53.541 52.037 -0.115 0.000 0.644 536 A CB -0.405 18.528 19.000 -0.112 0.000 0.805 536 A HN 0.431 nan 8.150 nan 0.000 0.449 537 S N -0.216 115.419 115.700 -0.107 0.000 2.474 537 S HA 0.007 4.478 4.470 0.001 0.000 0.235 537 S C 1.524 176.078 174.600 -0.077 0.000 0.997 537 S CA 0.714 58.875 58.200 -0.064 0.000 0.949 537 S CB -0.383 62.802 63.200 -0.025 0.000 0.766 537 S HN 0.564 nan 8.310 nan 0.000 0.517 538 L N 1.217 122.342 121.223 -0.164 0.000 2.265 538 L HA -0.097 4.244 4.340 0.001 0.000 0.215 538 L C 2.478 179.272 176.870 -0.128 0.000 1.117 538 L CA 0.990 55.714 54.840 -0.194 0.000 0.782 538 L CB -0.413 41.501 42.059 -0.242 0.000 0.914 538 L HN 0.365 nan 8.230 nan 0.000 0.441 539 E N 0.886 121.016 120.200 -0.116 0.000 2.265 539 E HA -0.175 4.175 4.350 0.001 0.000 0.196 539 E C 1.165 177.636 176.600 -0.215 0.000 0.996 539 E CA 0.839 57.168 56.400 -0.119 0.000 0.832 539 E CB 0.268 29.925 29.700 -0.071 0.000 0.756 539 E HN 0.415 nan 8.360 nan 0.000 0.491 540 R N -0.407 119.949 120.500 -0.240 0.000 2.748 540 R HA 0.167 4.507 4.340 0.001 0.000 0.395 540 R C -1.045 174.889 176.300 -0.610 0.000 1.128 540 R CA -0.340 55.479 56.100 -0.469 0.000 1.042 540 R CB 0.349 30.609 30.300 -0.068 0.000 1.392 540 R HN -0.018 nan 8.270 nan 0.000 0.582 541 F N 1.281 120.790 119.950 -0.735 0.000 2.307 541 F HA 0.361 4.888 4.527 0.001 0.000 0.369 541 F C -0.692 174.848 175.800 -0.434 0.000 1.076 541 F CA -0.980 56.757 58.000 -0.438 0.000 1.149 541 F CB 0.387 39.239 39.000 -0.246 0.000 1.410 541 F HN -0.025 nan 8.300 nan 0.000 0.481 542 Y N 3.204 123.242 120.300 -0.435 0.000 2.403 542 Y HA 0.662 5.213 4.550 0.001 0.000 0.323 542 Y C 0.261 175.773 175.900 -0.648 0.000 1.226 542 Y CA -0.890 56.812 58.100 -0.664 0.000 1.235 542 Y CB 1.213 38.783 38.460 -1.483 0.000 1.248 542 Y HN 0.370 nan 8.280 nan 0.000 0.489 543 R N 0.143 120.509 120.500 -0.225 0.000 2.698 543 R HA 0.580 4.921 4.340 0.001 0.000 0.275 543 R C -1.496 174.879 176.300 0.125 0.000 1.001 543 R CA -0.510 55.494 56.100 -0.160 0.000 0.896 543 R CB 2.119 32.164 30.300 -0.424 0.000 1.218 543 R HN 0.785 nan 8.270 nan 0.000 0.462 544 T N 0.658 115.344 114.554 0.221 0.000 2.907 544 T HA 0.312 4.662 4.350 0.001 0.000 0.292 544 T C 0.131 174.845 174.700 0.024 0.000 1.043 544 T CA -0.707 61.492 62.100 0.165 0.000 1.003 544 T CB 1.365 70.365 68.868 0.219 0.000 1.084 544 T HN 0.622 nan 8.240 nan 0.000 0.483 545 N N 1.466 120.149 118.700 -0.029 0.000 2.463 545 N HA 0.060 4.800 4.740 0.001 0.000 0.181 545 N C 0.237 175.718 175.510 -0.048 0.000 1.078 545 N CA 0.335 53.362 53.050 -0.039 0.000 0.902 545 N CB 0.135 38.599 38.487 -0.038 0.000 0.970 545 N HN 0.557 nan 8.380 nan 0.000 0.451 546 T N 3.110 117.623 114.554 -0.069 0.000 2.851 546 T HA 0.194 4.545 4.350 0.001 0.000 0.298 546 T C -2.437 172.240 174.700 -0.038 0.000 0.977 546 T CA -1.031 61.029 62.100 -0.066 0.000 1.126 546 T CB 1.325 70.132 68.868 -0.101 0.000 0.916 546 T HN -0.014 nan 8.240 nan 0.000 0.529 547 P HA 0.069 nan 4.420 nan 0.000 0.264 547 P C 0.931 178.201 177.300 -0.050 0.000 1.183 547 P CA 0.039 63.114 63.100 -0.041 0.000 0.763 547 P CB 0.428 32.101 31.700 -0.046 0.000 0.807 548 L N 2.784 123.969 121.223 -0.063 0.000 2.083 548 L HA -0.209 4.131 4.340 0.001 0.000 0.209 548 L C 1.989 178.747 176.870 -0.186 0.000 1.083 548 L CA 1.725 56.520 54.840 -0.076 0.000 0.752 548 L CB -0.528 41.483 42.059 -0.079 0.000 0.899 548 L HN 0.506 nan 8.230 nan 0.000 0.433 549 E N 0.122 120.152 120.200 -0.284 0.000 2.209 549 E HA -0.223 4.127 4.350 0.001 0.000 0.196 549 E C 1.054 177.606 176.600 -0.081 0.000 0.993 549 E CA 1.398 57.603 56.400 -0.324 0.000 0.819 549 E CB -0.165 29.389 29.700 -0.243 0.000 0.745 549 E HN 0.639 nan 8.360 nan 0.000 0.477 550 N N -0.675 118.004 118.700 -0.034 0.000 2.203 550 N HA 0.151 4.892 4.740 0.001 0.000 0.207 550 N C 0.467 175.998 175.510 0.036 0.000 1.130 550 N CA 0.180 53.235 53.050 0.009 0.000 0.861 550 N CB 1.141 39.619 38.487 -0.016 0.000 1.005 550 N HN 0.004 nan 8.380 nan 0.000 0.507 551 A N 0.233 123.096 122.820 0.071 0.000 2.500 551 A HA 0.109 4.429 4.320 0.001 0.000 0.267 551 A C 1.585 179.199 177.584 0.051 0.000 1.290 551 A CA -0.310 51.758 52.037 0.052 0.000 0.928 551 A CB -0.139 18.870 19.000 0.015 0.000 1.066 551 A HN 0.271 nan 8.150 nan 0.000 0.516 552 E N 0.734 121.003 120.200 0.116 0.000 2.118 552 E HA -0.225 4.125 4.350 0.001 0.000 0.195 552 E C 1.505 178.050 176.600 -0.093 0.000 0.992 552 E CA 1.477 57.878 56.400 0.000 0.000 0.804 552 E CB -0.055 29.679 29.700 0.056 0.000 0.741 552 E HN 0.714 nan 8.360 nan 0.000 0.458 553 E N -0.521 119.659 120.200 -0.033 0.000 2.051 553 E HA -0.243 4.108 4.350 0.001 0.000 0.192 553 E C 2.071 178.631 176.600 -0.066 0.000 0.991 553 E CA 1.428 57.801 56.400 -0.045 0.000 0.799 553 E CB -0.268 29.428 29.700 -0.007 0.000 0.748 553 E HN 0.421 nan 8.360 nan 0.000 0.449 554 H N 0.838 119.829 119.070 -0.132 0.000 2.321 554 H HA -0.069 4.488 4.556 0.001 0.000 0.300 554 H C 2.033 177.211 175.328 -0.249 0.000 1.087 554 H CA 1.728 57.688 56.048 -0.146 0.000 1.319 554 H CB -0.222 29.471 29.762 -0.115 0.000 1.379 554 H HN 0.049 nan 8.280 nan 0.000 0.501 555 I N 0.208 120.500 120.570 -0.464 0.000 2.163 555 I HA -0.301 3.869 4.170 0.001 0.000 0.243 555 I C 2.552 178.359 176.117 -0.517 0.000 1.085 555 I CA 1.885 62.716 61.300 -0.782 0.000 1.347 555 I CB -0.505 36.983 38.000 -0.853 0.000 1.044 555 I HN 0.545 nan 8.210 nan 0.000 0.408 556 T N -1.879 112.442 114.554 -0.388 0.000 2.833 556 T HA -0.253 4.098 4.350 0.001 0.000 0.269 556 T C 1.758 176.284 174.700 -0.290 0.000 1.054 556 T CA 1.308 63.207 62.100 -0.336 0.000 1.135 556 T CB -0.351 68.373 68.868 -0.240 0.000 0.869 556 T HN 0.227 nan 8.240 nan 0.000 0.466 557 Q N 0.800 120.441 119.800 -0.265 0.000 2.079 557 Q HA 0.007 4.348 4.340 0.001 0.000 0.200 557 Q C 2.269 178.117 176.000 -0.253 0.000 0.974 557 Q CA 1.392 57.067 55.803 -0.214 0.000 0.840 557 Q CB -0.614 28.020 28.738 -0.173 0.000 0.898 557 Q HN 0.477 nan 8.270 nan 0.000 0.430 558 V N 1.060 120.753 119.914 -0.368 0.000 2.379 558 V HA -0.203 3.918 4.120 0.001 0.000 0.245 558 V C 2.121 177.995 176.094 -0.367 0.000 1.044 558 V CA 1.835 63.907 62.300 -0.380 0.000 1.036 558 V CB -0.669 30.886 31.823 -0.447 0.000 0.664 558 V HN 0.633 nan 8.190 nan 0.000 0.453 559 I N -1.596 118.752 120.570 -0.369 0.000 3.059 559 I HA 0.339 4.510 4.170 0.001 0.000 0.270 559 I C 1.530 177.506 176.117 -0.235 0.000 1.238 559 I CA 1.064 62.172 61.300 -0.320 0.000 1.478 559 I CB -0.409 37.346 38.000 -0.409 0.000 1.097 559 I HN 0.410 nan 8.210 nan 0.000 0.455 560 G N 2.384 111.047 108.800 -0.227 0.000 2.136 560 G HA2 -0.286 3.674 3.960 0.001 0.000 0.242 560 G HA3 -0.286 3.674 3.960 0.001 0.000 0.242 560 G C 0.058 174.960 174.900 0.002 0.000 0.989 560 G CA 0.663 45.713 45.100 -0.084 0.000 0.682 560 G HN 1.062 nan 8.290 nan 0.000 0.522 561 H N -2.416 116.612 119.070 -0.069 0.000 2.967 561 H HA 0.742 5.298 4.556 0.001 0.000 0.318 561 H C 0.068 175.343 175.328 -0.089 0.000 1.375 561 H CA -0.281 55.729 56.048 -0.063 0.000 1.132 561 H CB 0.206 29.943 29.762 -0.043 0.000 1.848 561 H HN 0.644 nan 8.280 nan 0.000 0.524 562 S N 0.648 116.409 115.700 0.102 0.000 2.600 562 S HA 0.321 4.791 4.470 0.001 0.000 0.265 562 S C 0.269 174.893 174.600 0.040 0.000 1.325 562 S CA -0.989 57.208 58.200 -0.006 0.000 1.002 562 S CB 0.407 63.602 63.200 -0.007 0.000 0.921 562 S HN 0.579 nan 8.310 nan 0.000 0.554 563 L N 2.182 123.325 121.223 -0.133 0.000 2.482 563 L HA 0.282 4.622 4.340 0.001 0.000 0.273 563 L C -1.541 175.284 176.870 -0.075 0.000 1.228 563 L CA -1.536 53.197 54.840 -0.179 0.000 0.827 563 L CB -0.216 41.580 42.059 -0.439 0.000 1.099 563 L HN 0.588 nan 8.230 nan 0.000 0.494 564 P HA 0.172 nan 4.420 nan 0.000 0.276 564 P C -0.731 176.597 177.300 0.047 0.000 1.261 564 P CA -0.627 62.440 63.100 -0.054 0.000 0.800 564 P CB 0.704 32.419 31.700 0.024 0.000 1.066 565 L N 1.145 122.372 121.223 0.006 0.000 2.490 565 L HA 0.062 4.403 4.340 0.001 0.000 0.274 565 L C 1.924 178.870 176.870 0.128 0.000 1.201 565 L CA 0.274 55.167 54.840 0.088 0.000 0.869 565 L CB -0.145 41.925 42.059 0.018 0.000 1.123 565 L HN 0.437 nan 8.230 nan 0.000 0.484 566 R N 1.665 122.277 120.500 0.187 0.000 1.752 566 R HA 0.137 4.477 4.340 0.001 0.000 0.123 566 R C 0.498 176.876 176.300 0.129 0.000 1.996 566 R CA -0.639 55.531 56.100 0.116 0.000 1.800 566 R CB -0.162 30.151 30.300 0.022 0.000 1.356 566 R HN 0.458 nan 8.270 nan 0.000 0.507 567 N N 2.020 120.800 118.700 0.135 0.000 3.245 567 N HA 0.050 4.790 4.740 0.001 0.000 0.296 567 N C -1.503 174.095 175.510 0.147 0.000 1.254 567 N CA 0.394 53.528 53.050 0.140 0.000 1.190 567 N CB -0.060 38.504 38.487 0.128 0.000 1.460 567 N HN 0.291 nan 8.380 nan 0.000 0.538 568 E N -0.489 119.796 120.200 0.141 0.000 2.407 568 E HA 0.719 5.070 4.350 0.001 0.000 0.279 568 E C -1.482 175.154 176.600 0.059 0.000 1.012 568 E CA -0.918 55.576 56.400 0.156 0.000 0.800 568 E CB 1.433 31.304 29.700 0.286 0.000 1.276 568 E HN 0.246 nan 8.360 nan 0.000 0.452 569 A N 1.198 123.984 122.820 -0.056 0.000 2.435 569 A HA 0.849 5.170 4.320 0.001 0.000 0.304 569 A C -1.783 175.643 177.584 -0.263 0.000 1.064 569 A CA -0.507 51.361 52.037 -0.283 0.000 0.727 569 A CB 0.890 19.431 19.000 -0.764 0.000 1.284 569 A HN 0.451 nan 8.150 nan 0.000 0.415 570 F N 0.542 120.344 119.950 -0.246 0.000 2.556 570 F HA 0.608 5.135 4.527 0.001 0.000 0.314 570 F C 0.271 175.956 175.800 -0.192 0.000 1.106 570 F CA 0.145 58.067 58.000 -0.129 0.000 0.911 570 F CB 2.824 41.811 39.000 -0.022 0.000 1.190 570 F HN 0.561 nan 8.300 nan 0.000 0.448 571 T N 2.305 116.845 114.554 -0.024 0.000 2.912 571 T HA 0.864 5.214 4.350 0.001 0.000 0.288 571 T C -0.365 174.342 174.700 0.012 0.000 1.030 571 T CA -0.735 61.311 62.100 -0.090 0.000 1.020 571 T CB 1.789 70.434 68.868 -0.371 0.000 1.056 571 T HN 0.926 nan 8.240 nan 0.000 0.480 572 G N 1.744 110.539 108.800 -0.009 0.000 2.451 572 G HA2 0.549 4.509 3.960 0.001 0.000 0.292 572 G HA3 0.549 4.509 3.960 0.001 0.000 0.292 572 G C -3.448 171.447 174.900 -0.010 0.000 1.427 572 G CA -1.014 44.085 45.100 -0.002 0.000 0.792 572 G HN 0.448 nan 8.290 nan 0.000 0.498 573 P HA 0.153 nan 4.420 nan 0.000 0.265 573 P C 0.490 177.784 177.300 -0.009 0.000 1.193 573 P CA 0.070 63.163 63.100 -0.011 0.000 0.765 573 P CB 0.873 32.561 31.700 -0.020 0.000 0.823 574 E N 1.659 121.864 120.200 0.008 0.000 2.274 574 E HA -0.048 4.302 4.350 0.001 0.000 0.194 574 E C 0.243 176.829 176.600 -0.024 0.000 0.996 574 E CA 0.702 57.106 56.400 0.006 0.000 0.840 574 E CB -0.269 29.462 29.700 0.051 0.000 0.772 574 E HN 0.390 nan 8.360 nan 0.000 0.491 575 S N -1.307 114.381 115.700 -0.020 0.000 2.625 575 S HA 0.742 5.213 4.470 0.001 0.000 0.271 575 S C -0.552 174.032 174.600 -0.026 0.000 1.161 575 S CA -0.862 57.319 58.200 -0.030 0.000 0.820 575 S CB 0.972 64.156 63.200 -0.026 0.000 1.137 575 S HN 0.415 nan 8.310 nan 0.000 0.470 576 A N 0.151 122.954 122.820 -0.028 0.000 2.520 576 A HA 0.561 4.882 4.320 0.001 0.000 0.245 576 A C 1.551 179.122 177.584 -0.022 0.000 1.072 576 A CA 0.431 52.453 52.037 -0.025 0.000 0.761 576 A CB -1.423 17.562 19.000 -0.025 0.000 1.004 576 A HN 2.643 nan 8.150 nan 0.000 0.499 577 G N 1.619 110.405 108.800 -0.022 0.000 2.184 577 G HA2 -0.038 3.922 3.960 0.001 0.000 0.264 577 G HA3 -0.038 3.922 3.960 0.001 0.000 0.264 577 G C 0.862 175.749 174.900 -0.023 0.000 0.975 577 G CA 0.719 45.806 45.100 -0.022 0.000 0.642 577 G HN 1.884 nan 8.290 nan 0.000 0.536 578 G N -0.718 108.071 108.800 -0.019 0.000 2.502 578 G HA2 0.568 4.528 3.960 0.001 0.000 0.305 578 G HA3 0.568 4.528 3.960 0.001 0.000 0.305 578 G C 0.101 174.992 174.900 -0.015 0.000 1.190 578 G CA -0.361 44.731 45.100 -0.013 0.000 0.933 578 G HN 0.256 nan 8.290 nan 0.000 0.503 579 E N 0.103 120.299 120.200 -0.006 0.000 2.392 579 E HA 0.082 4.433 4.350 0.001 0.000 0.256 579 E C -0.388 176.233 176.600 0.035 0.000 1.145 579 E CA -0.181 56.218 56.400 -0.002 0.000 0.929 579 E CB 0.659 30.373 29.700 0.024 0.000 0.998 579 E HN 0.336 nan 8.360 nan 0.000 0.442 580 D N 1.278 121.706 120.400 0.046 0.000 2.362 580 D HA 0.077 4.718 4.640 0.001 0.000 0.242 580 D C 0.234 176.587 176.300 0.088 0.000 1.132 580 D CA 0.266 54.291 54.000 0.043 0.000 0.907 580 D CB 0.592 41.407 40.800 0.025 0.000 1.195 580 D HN 0.327 nan 8.370 nan 0.000 0.429 581 E N -0.987 119.255 120.200 0.070 0.000 2.312 581 E HA 0.649 5.000 4.350 0.001 0.000 0.267 581 E C -1.189 175.430 176.600 0.031 0.000 0.894 581 E CA -0.940 55.521 56.400 0.101 0.000 0.773 581 E CB 1.549 31.344 29.700 0.158 0.000 1.241 581 E HN 0.072 nan 8.360 nan 0.000 0.432 582 T N 1.356 115.911 114.554 0.001 0.000 2.812 582 T HA 0.335 4.685 4.350 0.001 0.000 0.282 582 T C -0.740 173.778 174.700 -0.303 0.000 0.990 582 T CA -0.647 61.383 62.100 -0.115 0.000 0.960 582 T CB 1.295 70.135 68.868 -0.047 0.000 0.948 582 T HN 0.349 nan 8.240 nan 0.000 0.438 583 V N 5.267 124.936 119.914 -0.409 0.000 2.350 583 V HA 0.422 4.542 4.120 0.001 0.000 0.276 583 V C 0.111 175.960 176.094 -0.408 0.000 1.028 583 V CA -0.766 61.135 62.300 -0.665 0.000 0.860 583 V CB 0.679 32.149 31.823 -0.589 0.000 0.990 583 V HN 0.795 nan 8.190 nan 0.000 0.453 584 I N 4.523 124.849 120.570 -0.406 0.000 2.312 584 I HA 0.398 4.569 4.170 0.001 0.000 0.291 584 I C 1.276 177.181 176.117 -0.354 0.000 1.031 584 I CA -0.088 61.043 61.300 -0.282 0.000 1.293 584 I CB 1.040 38.944 38.000 -0.160 0.000 1.403 584 I HN 0.708 nan 8.210 nan 0.000 0.484 585 G N 4.647 113.326 108.800 -0.201 0.000 2.484 585 G HA2 -0.051 3.910 3.960 0.001 0.000 0.235 585 G HA3 -0.051 3.910 3.960 0.001 0.000 0.235 585 G C 0.325 175.139 174.900 -0.143 0.000 1.282 585 G CA -0.268 44.731 45.100 -0.168 0.000 0.857 585 G HN 0.836 nan 8.290 nan 0.000 0.571 586 W N -0.124 121.200 121.300 0.039 0.000 2.342 586 W HA -0.057 4.604 4.660 0.001 0.000 0.297 586 W C 2.011 178.538 176.519 0.013 0.000 1.213 586 W CA 0.712 58.071 57.345 0.022 0.000 1.251 586 W CB 0.206 29.676 29.460 0.016 0.000 1.136 586 W HN 0.458 nan 8.180 nan 0.000 0.526 587 D N -0.482 120.061 120.400 0.238 0.000 2.218 587 D HA -0.180 4.461 4.640 0.001 0.000 0.204 587 D C 1.954 178.373 176.300 0.199 0.000 0.976 587 D CA 1.359 55.464 54.000 0.175 0.000 0.853 587 D CB -0.450 40.439 40.800 0.148 0.000 0.939 587 D HN 0.243 nan 8.370 nan 0.000 0.481 588 M N 0.001 119.712 119.600 0.185 0.000 2.325 588 M HA 0.034 4.514 4.480 0.001 0.000 0.265 588 M C 1.946 178.361 176.300 0.192 0.000 1.094 588 M CA 0.968 56.405 55.300 0.227 0.000 1.161 588 M CB 0.238 32.934 32.600 0.159 0.000 1.358 588 M HN -0.047 nan 8.290 nan 0.000 0.446 589 A N 1.229 124.120 122.820 0.119 0.000 2.015 589 A HA -0.102 4.218 4.320 0.001 0.000 0.219 589 A C 1.955 179.622 177.584 0.138 0.000 1.163 589 A CA 1.500 53.601 52.037 0.106 0.000 0.646 589 A CB -1.269 17.727 19.000 -0.006 0.000 0.806 589 A HN 0.806 nan 8.150 nan 0.000 0.448 590 I N -3.657 116.962 120.570 0.082 0.000 2.850 590 I HA -0.184 3.987 4.170 0.001 0.000 0.266 590 I C 1.516 177.509 176.117 -0.206 0.000 1.257 590 I CA 1.662 62.917 61.300 -0.074 0.000 1.465 590 I CB -0.696 37.205 38.000 -0.165 0.000 1.091 590 I HN 0.349 nan 8.210 nan 0.000 0.467 591 H N 1.099 120.245 119.070 0.126 0.000 2.551 591 H HA 0.549 5.105 4.556 0.001 0.000 0.271 591 H C 1.151 176.582 175.328 0.172 0.000 0.984 591 H CA 0.121 56.243 56.048 0.123 0.000 1.164 591 H CB 0.208 30.024 29.762 0.089 0.000 1.437 591 H HN 0.467 nan 8.280 nan 0.000 0.550 592 A N 1.201 124.156 122.820 0.226 0.000 2.257 592 A HA 0.586 4.907 4.320 0.001 0.000 0.289 592 A C -0.002 177.680 177.584 0.162 0.000 1.095 592 A CA -0.272 51.897 52.037 0.220 0.000 0.836 592 A CB 0.533 19.626 19.000 0.156 0.000 1.111 592 A HN 0.187 nan 8.150 nan 0.000 0.497 593 V N -3.215 116.770 119.914 0.118 0.000 3.007 593 V HA 0.921 5.041 4.120 0.001 0.000 0.311 593 V C -0.272 175.878 176.094 0.094 0.000 1.120 593 V CA -0.319 61.995 62.300 0.024 0.000 0.980 593 V CB 1.303 33.027 31.823 -0.165 0.000 1.033 593 V HN 1.847 nan 8.190 nan 0.000 0.429 594 A N 4.751 127.616 122.820 0.074 0.000 2.355 594 A HA 0.969 5.289 4.320 0.001 0.000 0.317 594 A C -0.540 177.100 177.584 0.094 0.000 1.094 594 A CA -0.657 51.461 52.037 0.135 0.000 0.764 594 A CB 1.207 20.271 19.000 0.108 0.000 1.230 594 A HN 1.925 nan 8.150 nan 0.000 0.448 595 I N -0.584 120.090 120.570 0.174 0.000 2.730 595 I HA 0.694 4.865 4.170 0.001 0.000 0.298 595 I C -3.036 173.180 176.117 0.166 0.000 1.089 595 I CA -3.056 58.302 61.300 0.096 0.000 1.041 595 I CB 2.440 40.510 38.000 0.116 0.000 1.235 595 I HN 0.229 nan 8.210 nan 0.000 0.423 596 P HA 0.069 nan 4.420 nan 0.000 0.268 596 P C -0.331 177.234 177.300 0.441 0.000 1.205 596 P CA 0.136 63.301 63.100 0.108 0.000 0.771 596 P CB 0.839 32.407 31.700 -0.220 0.000 0.858 597 S N 0.972 116.937 115.700 0.442 0.000 2.624 597 S HA 0.191 4.661 4.470 0.001 0.000 0.263 597 S C 1.305 176.193 174.600 0.480 0.000 1.287 597 S CA 0.161 58.657 58.200 0.493 0.000 0.990 597 S CB -0.026 63.471 63.200 0.496 0.000 0.950 597 S HN 0.587 nan 8.310 nan 0.000 0.561 598 T N 0.574 115.350 114.554 0.370 0.000 3.107 598 T HA 0.308 4.658 4.350 0.001 0.000 0.249 598 T C 0.632 175.443 174.700 0.185 0.000 1.096 598 T CA -0.042 62.225 62.100 0.278 0.000 1.012 598 T CB -0.619 68.356 68.868 0.180 0.000 0.977 598 T HN 0.501 nan 8.240 nan 0.000 0.527 599 I N 3.220 123.887 120.570 0.163 0.000 2.517 599 I HA 0.237 4.408 4.170 0.001 0.000 0.285 599 I C -2.228 173.959 176.117 0.117 0.000 1.106 599 I CA -2.349 58.996 61.300 0.075 0.000 1.402 599 I CB 0.414 38.397 38.000 -0.028 0.000 1.399 599 I HN -0.021 nan 8.210 nan 0.000 0.535 600 P HA 0.032 nan 4.420 nan 0.000 0.267 600 P C 0.352 177.762 177.300 0.184 0.000 1.200 600 P CA -0.060 63.118 63.100 0.129 0.000 0.772 600 P CB 0.554 32.315 31.700 0.102 0.000 0.855 601 G N 1.615 110.497 108.800 0.137 0.000 2.611 601 G HA2 0.066 4.026 3.960 0.001 0.000 0.273 601 G HA3 0.066 4.026 3.960 0.001 0.000 0.273 601 G C 0.146 175.041 174.900 -0.007 0.000 1.305 601 G CA -0.164 44.981 45.100 0.074 0.000 1.010 601 G HN 0.462 nan 8.290 nan 0.000 0.509 602 N N -1.191 117.352 118.700 -0.261 0.000 2.593 602 N HA 0.695 5.436 4.740 0.001 0.000 0.304 602 N C -0.182 175.276 175.510 -0.086 0.000 1.296 602 N CA 0.187 53.053 53.050 -0.307 0.000 0.950 602 N CB 1.603 39.713 38.487 -0.628 0.000 1.127 602 N HN 0.753 nan 8.380 nan 0.000 0.587 603 A N -1.082 121.706 122.820 -0.055 0.000 2.593 603 A HA 0.309 4.630 4.320 0.001 0.000 0.290 603 A C -0.038 177.572 177.584 0.043 0.000 1.126 603 A CA -0.566 51.488 52.037 0.028 0.000 0.695 603 A CB 0.016 19.047 19.000 0.051 0.000 1.290 603 A HN 0.681 nan 8.150 nan 0.000 0.414 604 Y N 0.514 120.808 120.300 -0.009 0.000 2.114 604 Y HA -0.119 4.431 4.550 0.001 0.000 0.282 604 Y C 0.761 176.655 175.900 -0.011 0.000 1.165 604 Y CA 2.487 60.583 58.100 -0.007 0.000 1.148 604 Y CB 0.246 38.710 38.460 0.007 0.000 0.972 604 Y HN 0.579 nan 8.280 nan 0.000 0.504 605 E N 2.497 122.714 120.200 0.028 0.000 2.130 605 E HA 0.067 4.418 4.350 0.001 0.000 0.284 605 E C -0.573 176.005 176.600 -0.038 0.000 1.018 605 E CA -0.183 56.190 56.400 -0.045 0.000 0.817 605 E CB 0.759 30.490 29.700 0.052 0.000 1.078 605 E HN 0.490 nan 8.360 nan 0.000 0.396 606 E N 2.530 122.684 120.200 -0.077 0.000 2.398 606 E HA 0.167 4.518 4.350 0.001 0.000 0.263 606 E C -0.228 176.373 176.600 0.001 0.000 1.046 606 E CA 0.209 56.579 56.400 -0.050 0.000 0.908 606 E CB 0.771 30.428 29.700 -0.073 0.000 0.963 606 E HN 0.271 nan 8.360 nan 0.000 0.431 607 L N 1.429 122.680 121.223 0.045 0.000 2.354 607 L HA 0.539 4.880 4.340 0.001 0.000 0.269 607 L C -0.115 176.843 176.870 0.147 0.000 1.005 607 L CA -1.197 53.694 54.840 0.084 0.000 0.819 607 L CB 1.779 43.897 42.059 0.097 0.000 1.311 607 L HN 0.544 nan 8.230 nan 0.000 0.423 608 A N 2.406 125.265 122.820 0.064 0.000 2.462 608 A HA 0.308 4.628 4.320 0.001 0.000 0.243 608 A C -0.151 177.374 177.584 -0.098 0.000 1.076 608 A CA -0.164 51.874 52.037 0.002 0.000 0.773 608 A CB 0.214 19.200 19.000 -0.024 0.000 1.010 608 A HN 0.704 nan 8.150 nan 0.000 0.493 609 I N 1.058 121.429 120.570 -0.332 0.000 2.813 609 I HA -0.014 4.157 4.170 0.001 0.000 0.287 609 I C 0.151 176.105 176.117 -0.272 0.000 1.196 609 I CA 0.026 60.957 61.300 -0.615 0.000 1.421 609 I CB 0.528 38.099 38.000 -0.715 0.000 1.365 609 I HN 0.689 nan 8.210 nan 0.000 0.591 610 D N 7.028 127.296 120.400 -0.219 0.000 2.402 610 D HA 0.013 4.654 4.640 0.001 0.000 0.235 610 D C 0.867 177.092 176.300 -0.125 0.000 1.226 610 D CA -0.005 53.924 54.000 -0.118 0.000 0.918 610 D CB 0.718 41.479 40.800 -0.065 0.000 1.043 610 D HN 0.443 nan 8.370 nan 0.000 0.506 611 E N 2.687 122.822 120.200 -0.109 0.000 2.150 611 E HA -0.196 4.155 4.350 0.001 0.000 0.193 611 E C 1.380 177.930 176.600 -0.083 0.000 0.985 611 E CA 0.518 56.859 56.400 -0.098 0.000 0.814 611 E CB 0.135 29.791 29.700 -0.074 0.000 0.752 611 E HN 0.729 nan 8.360 nan 0.000 0.466 612 E N 0.729 120.885 120.200 -0.072 0.000 2.110 612 E HA -0.166 4.184 4.350 0.001 0.000 0.193 612 E C 1.907 178.455 176.600 -0.087 0.000 0.988 612 E CA 1.054 57.410 56.400 -0.072 0.000 0.804 612 E CB 0.043 29.707 29.700 -0.059 0.000 0.745 612 E HN 0.178 nan 8.360 nan 0.000 0.458 613 A N 0.324 123.097 122.820 -0.077 0.000 1.930 613 A HA -0.056 4.264 4.320 0.001 0.000 0.215 613 A C 2.350 179.886 177.584 -0.079 0.000 1.176 613 A CA 0.956 52.952 52.037 -0.069 0.000 0.632 613 A CB -0.391 18.590 19.000 -0.032 0.000 0.819 613 A HN 0.204 nan 8.150 nan 0.000 0.445 614 V N 0.109 119.964 119.914 -0.099 0.000 2.287 614 V HA -0.283 3.838 4.120 0.001 0.000 0.248 614 V C 3.056 179.105 176.094 -0.076 0.000 1.053 614 V CA 2.028 64.269 62.300 -0.099 0.000 1.027 614 V CB -1.260 30.481 31.823 -0.136 0.000 0.646 614 V HN 0.596 nan 8.190 nan 0.000 0.447 615 A N -0.457 122.311 122.820 -0.087 0.000 1.902 615 A HA -0.265 4.055 4.320 0.001 0.000 0.217 615 A C 2.341 179.839 177.584 -0.144 0.000 1.181 615 A CA 2.144 54.128 52.037 -0.089 0.000 0.623 615 A CB -0.504 18.447 19.000 -0.081 0.000 0.818 615 A HN 0.519 nan 8.150 nan 0.000 0.443 616 K N -0.234 120.045 120.400 -0.202 0.000 2.097 616 K HA -0.153 4.168 4.320 0.001 0.000 0.206 616 K C 1.549 177.865 176.600 -0.474 0.000 1.049 616 K CA 1.642 57.698 56.287 -0.385 0.000 0.933 616 K CB -0.110 32.124 32.500 -0.444 0.000 0.717 616 K HN 0.623 nan 8.250 nan 0.000 0.442 617 E N -0.026 120.043 120.200 -0.219 0.000 2.478 617 E HA -0.113 4.238 4.350 0.001 0.000 0.194 617 E C 1.693 178.256 176.600 -0.061 0.000 1.045 617 E CA -0.070 56.300 56.400 -0.050 0.000 0.868 617 E CB 0.300 30.059 29.700 0.098 0.000 0.885 617 E HN 0.364 nan 8.360 nan 0.000 0.505 618 Q N 1.169 120.927 119.800 -0.070 0.000 2.077 618 Q HA -0.223 4.117 4.340 0.001 0.000 0.206 618 Q C 2.207 178.173 176.000 -0.058 0.000 0.989 618 Q CA 2.265 58.046 55.803 -0.037 0.000 0.853 618 Q CB -0.089 28.631 28.738 -0.029 0.000 0.907 618 Q HN 0.264 nan 8.270 nan 0.000 0.418 619 S N 0.332 115.992 115.700 -0.067 0.000 2.442 619 S HA -0.129 4.341 4.470 0.001 0.000 0.236 619 S C 1.714 176.260 174.600 -0.089 0.000 1.007 619 S CA 1.078 59.248 58.200 -0.051 0.000 0.965 619 S CB -0.621 62.561 63.200 -0.030 0.000 0.773 619 S HN 0.607 nan 8.310 nan 0.000 0.504 620 I N -1.760 118.695 120.570 -0.192 0.000 3.891 620 I HA 0.456 4.627 4.170 0.001 0.000 0.331 620 I C 0.136 175.915 176.117 -0.564 0.000 1.406 620 I CA -0.398 60.641 61.300 -0.435 0.000 1.139 620 I CB 0.387 37.910 38.000 -0.795 0.000 1.056 620 I HN 0.063 nan 8.210 nan 0.000 0.399 621 S N 1.016 116.479 115.700 -0.394 0.000 2.902 621 S HA 0.152 4.622 4.470 0.001 0.000 0.250 621 S C 0.651 175.241 174.600 -0.017 0.000 1.046 621 S CA -0.294 57.553 58.200 -0.587 0.000 1.069 621 S CB 0.082 63.000 63.200 -0.471 0.000 0.967 621 S HN 0.644 nan 8.310 nan 0.000 0.530 622 T N 0.559 115.139 114.554 0.044 0.000 2.898 622 T HA 0.342 4.693 4.350 0.001 0.000 0.301 622 T C 0.058 174.878 174.700 0.200 0.000 1.049 622 T CA -0.437 61.737 62.100 0.123 0.000 1.095 622 T CB 0.424 69.336 68.868 0.074 0.000 0.976 622 T HN 0.118 nan 8.240 nan 0.000 0.539 623 K N 2.982 123.481 120.400 0.165 0.000 2.436 623 K HA 0.192 4.513 4.320 0.001 0.000 0.275 623 K C -1.823 174.761 176.600 -0.027 0.000 0.999 623 K CA -1.163 55.201 56.287 0.127 0.000 0.980 623 K CB 0.122 32.737 32.500 0.192 0.000 0.919 623 K HN 0.589 nan 8.250 nan 0.000 0.484 624 P HA 0.162 nan 4.420 nan 0.000 0.274 624 P C -2.633 174.338 177.300 -0.547 0.000 1.246 624 P CA -1.390 61.489 63.100 -0.369 0.000 0.795 624 P CB -0.013 31.365 31.700 -0.537 0.000 1.006 625 P HA 0.198 nan 4.420 nan 0.000 0.275 625 P C -1.135 175.910 177.300 -0.425 0.000 1.228 625 P CA 0.252 63.170 63.100 -0.303 0.000 0.786 625 P CB 0.291 31.898 31.700 -0.155 0.000 0.927 626 Y N 0.383 120.708 120.300 0.042 0.000 2.509 626 Y HA 0.348 4.899 4.550 0.001 0.000 0.341 626 Y C 0.918 176.819 175.900 0.001 0.000 1.038 626 Y CA -0.881 57.245 58.100 0.044 0.000 1.089 626 Y CB 1.491 39.977 38.460 0.044 0.000 1.241 626 Y HN 0.066 nan 8.280 nan 0.000 0.468 627 K N 2.766 123.242 120.400 0.127 0.000 2.273 627 K HA 0.287 4.608 4.320 0.001 0.000 0.287 627 K C -0.518 176.183 176.600 0.168 0.000 1.089 627 K CA -0.115 56.228 56.287 0.093 0.000 0.909 627 K CB 1.046 33.543 32.500 -0.005 0.000 1.123 627 K HN 0.856 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 4.350 4.350 0.001 0.000 0.291 628 E CA 0.000 56.487 56.400 0.146 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