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 3ksa_1_C DATA FIRST_RESID 415 DATA SEQUENCE KLTPAQSKNP AKNELYLVEG DSAGGSAKQG RDRKFQAILP LRGKVINTAK DATA SEQUENCE AKMADILKNE EINTMIYTIG AGVXXDFSIE XANYDKIIIM TDADTDGAHI DATA SEQUENCE QTLLLTFFYR YMRPLVEAGH VYIALPPLYK MSKXXXKKEE VAYAWTDGEL DATA SEQUENCE EELRKQFGKG ATLQRYKGLG EMNADQLWET TMNPETRTLI RVTIEDLARA DATA SEQUENCE ERRVNVLMGD KVEPRRKWIE DNVKFT 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 415 K HA 0.000 nan 4.320 nan 0.000 0.191 415 K C 0.000 176.611 176.600 0.018 0.000 0.988 415 K CA 0.000 56.296 56.287 0.015 0.000 0.838 415 K CB 0.000 32.507 32.500 0.012 0.000 1.064 416 L N -0.320 120.920 121.223 0.029 0.000 2.303 416 L HA 0.948 5.287 4.340 -0.001 0.000 0.266 416 L C -0.143 176.751 176.870 0.039 0.000 1.011 416 L CA -0.203 54.659 54.840 0.036 0.000 0.818 416 L CB 2.774 44.866 42.059 0.054 0.000 1.326 416 L HN 0.623 nan 8.230 nan 0.000 0.435 417 T N 3.496 118.075 114.554 0.042 0.000 3.042 417 T HA 0.507 4.856 4.350 -0.001 0.000 0.356 417 T C -2.597 172.143 174.700 0.067 0.000 1.233 417 T CA -0.903 61.222 62.100 0.042 0.000 1.038 417 T CB 0.810 69.693 68.868 0.026 0.000 1.089 417 T HN 0.490 nan 8.240 nan 0.000 0.531 418 P HA 0.548 nan 4.420 nan 0.000 0.278 418 P C -0.723 176.636 177.300 0.098 0.000 1.258 418 P CA -0.696 62.472 63.100 0.114 0.000 0.811 418 P CB 0.649 32.409 31.700 0.100 0.000 1.063 419 A N 0.984 123.876 122.820 0.119 0.000 2.304 419 A HA 0.180 4.500 4.320 -0.001 0.000 0.271 419 A C 1.459 179.088 177.584 0.075 0.000 1.091 419 A CA 0.016 52.115 52.037 0.104 0.000 0.812 419 A CB -0.067 19.015 19.000 0.138 0.000 1.056 419 A HN 0.500 nan 8.150 nan 0.000 0.489 420 Q N 1.187 121.030 119.800 0.072 0.000 1.948 420 Q HA -0.036 4.303 4.340 -0.001 0.000 0.205 420 Q C 1.469 177.493 176.000 0.040 0.000 0.992 420 Q CA 2.272 58.105 55.803 0.049 0.000 0.849 420 Q CB -0.617 28.148 28.738 0.046 0.000 0.918 420 Q HN 1.040 nan 8.270 nan 0.000 0.421 421 S N -0.373 115.356 115.700 0.049 0.000 2.564 421 S HA 0.523 4.992 4.470 -0.001 0.000 0.278 421 S C -0.102 174.505 174.600 0.011 0.000 1.333 421 S CA 0.193 58.409 58.200 0.028 0.000 1.048 421 S CB 0.129 63.348 63.200 0.032 0.000 0.900 421 S HN 0.346 nan 8.310 nan 0.000 0.505 422 K N 2.035 122.426 120.400 -0.015 0.000 2.296 422 K HA 0.528 4.848 4.320 -0.001 0.000 0.257 422 K C -0.440 176.126 176.600 -0.057 0.000 1.088 422 K CA -0.678 55.577 56.287 -0.053 0.000 0.980 422 K CB -0.171 32.298 32.500 -0.053 0.000 1.430 422 K HN 0.805 nan 8.250 nan 0.000 0.441 423 N N 2.815 121.478 118.700 -0.063 0.000 2.690 423 N HA 0.292 5.031 4.740 -0.001 0.000 0.255 423 N C -2.550 172.926 175.510 -0.057 0.000 1.195 423 N CA -2.164 50.860 53.050 -0.043 0.000 0.790 423 N CB 2.070 40.551 38.487 -0.010 0.000 1.216 423 N HN 0.106 nan 8.380 nan 0.000 0.528 424 P HA 0.030 nan 4.420 nan 0.000 0.240 424 P C 0.465 177.758 177.300 -0.011 0.000 1.186 424 P CA 0.638 63.693 63.100 -0.076 0.000 0.755 424 P CB 0.213 31.873 31.700 -0.068 0.000 0.870 425 A N -0.443 122.375 122.820 -0.003 0.000 1.924 425 A HA 0.038 4.357 4.320 -0.001 0.000 0.211 425 A C 1.277 178.876 177.584 0.024 0.000 1.198 425 A CA 0.720 52.765 52.037 0.013 0.000 0.657 425 A CB -0.054 18.949 19.000 0.004 0.000 0.852 425 A HN 0.092 nan 8.150 nan 0.000 0.454 426 K N 0.094 120.519 120.400 0.043 0.000 2.814 426 K HA 0.463 4.783 4.320 -0.001 0.000 0.205 426 K C -1.191 175.541 176.600 0.220 0.000 1.093 426 K CA 0.500 56.847 56.287 0.100 0.000 1.035 426 K CB -0.014 32.513 32.500 0.045 0.000 1.220 426 K HN 0.441 nan 8.250 nan 0.000 0.576 427 N N 2.512 121.328 118.700 0.193 0.000 2.371 427 N HA 0.302 5.041 4.740 -0.001 0.000 0.280 427 N C -1.524 174.112 175.510 0.209 0.000 1.084 427 N CA -0.786 52.402 53.050 0.230 0.000 0.892 427 N CB 1.441 40.003 38.487 0.125 0.000 1.653 427 N HN 0.467 nan 8.380 nan 0.000 0.480 428 E N 0.604 120.867 120.200 0.104 0.000 2.207 428 E HA 0.543 4.892 4.350 -0.001 0.000 0.270 428 E C -0.958 175.598 176.600 -0.074 0.000 0.927 428 E CA -0.717 55.642 56.400 -0.069 0.000 0.799 428 E CB 2.843 32.331 29.700 -0.354 0.000 1.172 428 E HN 0.519 nan 8.360 nan 0.000 0.404 429 L N 3.756 124.786 121.223 -0.321 0.000 2.298 429 L HA 0.395 4.735 4.340 -0.001 0.000 0.284 429 L C -1.558 175.112 176.870 -0.333 0.000 1.013 429 L CA -0.750 53.819 54.840 -0.452 0.000 0.824 429 L CB 0.474 41.982 42.059 -0.919 0.000 1.221 429 L HN 0.656 nan 8.230 nan 0.000 0.418 430 Y N 5.255 125.482 120.300 -0.122 0.000 2.353 430 Y HA 0.380 4.929 4.550 -0.001 0.000 0.340 430 Y C -0.016 175.858 175.900 -0.044 0.000 0.972 430 Y CA -0.263 57.799 58.100 -0.064 0.000 1.157 430 Y CB 1.474 39.903 38.460 -0.053 0.000 1.157 430 Y HN 0.413 nan 8.280 nan 0.000 0.495 431 L N 4.906 126.196 121.223 0.112 0.000 2.275 431 L HA 0.644 4.984 4.340 -0.001 0.000 0.288 431 L C -0.560 176.356 176.870 0.077 0.000 1.046 431 L CA -0.711 54.173 54.840 0.074 0.000 0.805 431 L CB 1.060 43.164 42.059 0.076 0.000 1.193 431 L HN 0.347 nan 8.230 nan 0.000 0.426 432 V N 2.419 122.359 119.914 0.043 0.000 3.102 432 V HA 0.196 4.315 4.120 -0.001 0.000 0.312 432 V C 0.567 176.661 176.094 -0.000 0.000 1.135 432 V CA -0.497 61.819 62.300 0.028 0.000 1.022 432 V CB 2.426 34.262 31.823 0.022 0.000 1.056 432 V HN 0.819 nan 8.190 nan 0.000 0.436 433 E N 0.423 120.619 120.200 -0.006 0.000 2.442 433 E HA 0.338 4.687 4.350 -0.001 0.000 0.195 433 E C 0.475 177.061 176.600 -0.024 0.000 1.030 433 E CA 0.740 57.128 56.400 -0.020 0.000 0.869 433 E CB 0.676 30.367 29.700 -0.015 0.000 0.857 433 E HN 0.879 nan 8.360 nan 0.000 0.505 434 G N -0.622 108.167 108.800 -0.019 0.000 2.349 434 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.294 434 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.294 434 G C -0.500 174.390 174.900 -0.017 0.000 1.380 434 G CA -0.453 44.635 45.100 -0.020 0.000 0.811 434 G HN -0.056 nan 8.290 nan 0.000 0.519 435 D N -0.028 120.362 120.400 -0.016 0.000 2.117 435 D HA -0.092 4.547 4.640 -0.001 0.000 0.198 435 D C 2.876 179.166 176.300 -0.017 0.000 0.982 435 D CA 1.731 55.722 54.000 -0.015 0.000 0.828 435 D CB -0.077 40.715 40.800 -0.013 0.000 0.967 435 D HN 0.552 nan 8.370 nan 0.000 0.464 436 S N 1.373 117.063 115.700 -0.017 0.000 2.359 436 S HA -0.096 4.373 4.470 -0.001 0.000 0.224 436 S C 2.174 176.759 174.600 -0.025 0.000 1.035 436 S CA 2.006 60.194 58.200 -0.019 0.000 1.018 436 S CB -0.362 62.828 63.200 -0.015 0.000 0.876 436 S HN 0.212 nan 8.310 nan 0.000 0.448 437 A N 0.991 123.796 122.820 -0.025 0.000 1.930 437 A HA 0.272 4.591 4.320 -0.001 0.000 0.217 437 A C 2.529 180.092 177.584 -0.035 0.000 1.175 437 A CA 1.736 53.754 52.037 -0.033 0.000 0.627 437 A CB -1.321 17.664 19.000 -0.026 0.000 0.815 437 A HN 0.725 nan 8.150 nan 0.000 0.443 438 G N -0.302 108.483 108.800 -0.025 0.000 2.469 438 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.219 438 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.219 438 G C 1.528 176.410 174.900 -0.030 0.000 1.150 438 G CA 1.346 46.432 45.100 -0.023 0.000 0.763 438 G HN 0.696 nan 8.290 nan 0.000 0.561 439 G N 0.650 109.432 108.800 -0.029 0.000 2.459 439 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 439 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 439 G C 2.147 177.021 174.900 -0.042 0.000 1.183 439 G CA 1.483 46.564 45.100 -0.032 0.000 0.776 439 G HN 0.418 nan 8.290 nan 0.000 0.552 440 S N 1.082 116.753 115.700 -0.049 0.000 2.365 440 S HA -0.111 4.358 4.470 -0.001 0.000 0.225 440 S C 2.785 177.345 174.600 -0.067 0.000 1.039 440 S CA 1.469 59.633 58.200 -0.061 0.000 1.033 440 S CB -0.505 62.651 63.200 -0.074 0.000 0.887 440 S HN 0.638 nan 8.310 nan 0.000 0.447 441 A N 1.785 124.560 122.820 -0.075 0.000 1.845 441 A HA -0.104 4.215 4.320 -0.001 0.000 0.215 441 A C 2.288 179.819 177.584 -0.088 0.000 1.195 441 A CA 2.531 54.506 52.037 -0.104 0.000 0.616 441 A CB -1.433 17.503 19.000 -0.108 0.000 0.832 441 A HN 0.534 nan 8.150 nan 0.000 0.443 442 K N -0.567 119.796 120.400 -0.061 0.000 2.074 442 K HA -0.260 4.059 4.320 -0.001 0.000 0.209 442 K C 2.041 178.606 176.600 -0.060 0.000 1.048 442 K CA 2.247 58.505 56.287 -0.049 0.000 0.926 442 K CB -0.923 31.558 32.500 -0.031 0.000 0.713 442 K HN 0.780 nan 8.250 nan 0.000 0.444 443 Q N -0.755 119.010 119.800 -0.059 0.000 1.965 443 Q HA 0.033 4.372 4.340 -0.001 0.000 0.200 443 Q C 1.609 177.556 176.000 -0.088 0.000 0.981 443 Q CA 0.994 56.758 55.803 -0.065 0.000 0.834 443 Q CB -0.276 28.431 28.738 -0.053 0.000 0.900 443 Q HN 0.613 nan 8.270 nan 0.000 0.426 444 G N 1.091 109.850 108.800 -0.068 0.000 2.394 444 G HA2 0.359 4.318 3.960 -0.001 0.000 0.298 444 G HA3 0.359 4.318 3.960 -0.001 0.000 0.298 444 G C -0.583 174.298 174.900 -0.032 0.000 1.087 444 G CA -0.264 44.804 45.100 -0.054 0.000 1.035 444 G HN 0.096 nan 8.290 nan 0.000 0.420 445 R N 2.405 122.786 120.500 -0.198 0.000 3.466 445 R HA 0.018 4.357 4.340 -0.001 0.000 0.262 445 R C -2.656 173.469 176.300 -0.292 0.000 0.997 445 R CA -0.730 55.290 56.100 -0.133 0.000 0.978 445 R CB 0.974 31.224 30.300 -0.083 0.000 1.256 445 R HN 0.441 nan 8.270 nan 0.000 0.536 446 D N 3.633 123.939 120.400 -0.156 0.000 2.428 446 D HA 0.159 4.799 4.640 -0.001 0.000 0.221 446 D C 1.038 177.383 176.300 0.075 0.000 1.123 446 D CA -0.444 53.534 54.000 -0.036 0.000 0.869 446 D CB 0.877 41.845 40.800 0.280 0.000 1.032 446 D HN 0.530 nan 8.370 nan 0.000 0.506 447 R N 1.999 122.516 120.500 0.029 0.000 2.357 447 R HA -0.047 4.292 4.340 -0.001 0.000 0.202 447 R C 1.719 178.091 176.300 0.120 0.000 1.047 447 R CA 0.681 56.813 56.100 0.053 0.000 1.034 447 R CB -0.536 29.773 30.300 0.015 0.000 0.875 447 R HN 0.229 nan 8.270 nan 0.000 0.473 448 K N 2.051 122.574 120.400 0.206 0.000 2.025 448 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 448 K C 1.063 177.875 176.600 0.353 0.000 1.049 448 K CA 1.499 57.926 56.287 0.234 0.000 0.933 448 K CB -0.615 31.999 32.500 0.190 0.000 0.714 448 K HN 0.562 nan 8.250 nan 0.000 0.438 449 F N -0.245 119.749 119.950 0.073 0.000 2.541 449 F HA 0.556 5.083 4.527 -0.001 0.000 0.368 449 F C -0.816 175.075 175.800 0.152 0.000 1.530 449 F CA -1.431 56.624 58.000 0.092 0.000 1.102 449 F CB -0.341 38.703 39.000 0.072 0.000 1.382 449 F HN 0.107 nan 8.300 nan 0.000 0.541 450 Q N 1.833 121.598 119.800 -0.059 0.000 2.275 450 Q HA 0.781 5.120 4.340 -0.001 0.000 0.258 450 Q C -1.183 174.877 176.000 0.100 0.000 0.960 450 Q CA -0.683 55.094 55.803 -0.044 0.000 0.801 450 Q CB 2.700 31.375 28.738 -0.105 0.000 1.302 450 Q HN 0.596 nan 8.270 nan 0.000 0.433 451 A N 3.129 126.049 122.820 0.167 0.000 2.337 451 A HA 0.910 5.229 4.320 -0.001 0.000 0.331 451 A C -0.884 176.778 177.584 0.130 0.000 1.137 451 A CA -0.506 51.625 52.037 0.158 0.000 0.807 451 A CB 0.933 20.086 19.000 0.254 0.000 1.250 451 A HN 0.708 nan 8.150 nan 0.000 0.468 452 I N 1.737 122.358 120.570 0.086 0.000 2.512 452 I HA 0.324 4.493 4.170 -0.001 0.000 0.287 452 I C -1.147 174.994 176.117 0.040 0.000 1.069 452 I CA -0.277 61.066 61.300 0.072 0.000 1.056 452 I CB 1.894 39.918 38.000 0.040 0.000 1.229 452 I HN 0.474 nan 8.210 nan 0.000 0.429 453 L N 8.881 130.123 121.223 0.031 0.000 2.377 453 L HA 0.624 4.963 4.340 -0.001 0.000 0.270 453 L C -2.736 174.140 176.870 0.010 0.000 0.991 453 L CA -1.618 53.231 54.840 0.014 0.000 0.851 453 L CB 2.208 44.266 42.059 -0.002 0.000 1.218 453 L HN 0.245 nan 8.230 nan 0.000 0.420 454 P HA 0.378 nan 4.420 nan 0.000 0.279 454 P C -0.859 176.429 177.300 -0.020 0.000 1.239 454 P CA -0.191 62.904 63.100 -0.007 0.000 0.789 454 P CB 1.108 32.803 31.700 -0.009 0.000 0.933 455 L N 1.056 122.261 121.223 -0.031 0.000 2.319 455 L HA 0.782 5.121 4.340 -0.001 0.000 0.267 455 L C 1.136 177.977 176.870 -0.048 0.000 1.011 455 L CA -1.236 53.573 54.840 -0.051 0.000 0.818 455 L CB 1.382 43.399 42.059 -0.071 0.000 1.316 455 L HN 0.151 nan 8.230 nan 0.000 0.432 456 R N 1.710 122.176 120.500 -0.056 0.000 3.235 456 R HA 0.582 4.921 4.340 -0.001 0.000 0.232 456 R C 0.623 176.889 176.300 -0.056 0.000 1.475 456 R CA 0.186 56.257 56.100 -0.048 0.000 1.405 456 R CB -0.658 29.616 30.300 -0.044 0.000 1.266 456 R HN 1.011 nan 8.270 nan 0.000 0.650 457 G N 1.353 110.121 108.800 -0.053 0.000 2.552 457 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.265 457 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.265 457 G C -0.173 174.677 174.900 -0.083 0.000 1.234 457 G CA 0.032 45.098 45.100 -0.055 0.000 0.944 457 G HN 0.827 nan 8.290 nan 0.000 0.568 458 K N 0.193 120.540 120.400 -0.088 0.000 2.472 458 K HA 0.333 4.652 4.320 -0.001 0.000 0.280 458 K C 0.523 177.030 176.600 -0.154 0.000 1.028 458 K CA -0.101 56.103 56.287 -0.138 0.000 1.045 458 K CB 0.876 33.302 32.500 -0.123 0.000 0.902 458 K HN 0.447 nan 8.250 nan 0.000 0.478 459 V N 5.044 124.839 119.914 -0.199 0.000 2.686 459 V HA 0.138 4.257 4.120 -0.001 0.000 0.295 459 V C 0.681 176.655 176.094 -0.201 0.000 1.057 459 V CA -0.785 61.389 62.300 -0.209 0.000 1.012 459 V CB 0.863 32.535 31.823 -0.251 0.000 1.006 459 V HN 0.552 nan 8.190 nan 0.000 0.477 460 I N 3.016 123.470 120.570 -0.194 0.000 2.826 460 I HA -0.035 4.134 4.170 -0.001 0.000 0.295 460 I C 0.931 176.962 176.117 -0.144 0.000 1.213 460 I CA 0.305 61.512 61.300 -0.155 0.000 1.436 460 I CB -0.217 37.684 38.000 -0.164 0.000 1.348 460 I HN 0.570 nan 8.210 nan 0.000 0.570 461 N N 5.593 124.239 118.700 -0.090 0.000 2.400 461 N HA -0.028 4.711 4.740 -0.001 0.000 0.267 461 N C 1.132 176.622 175.510 -0.033 0.000 1.208 461 N CA 0.121 53.139 53.050 -0.053 0.000 0.951 461 N CB 0.723 39.201 38.487 -0.015 0.000 1.227 461 N HN 0.766 nan 8.380 nan 0.000 0.488 462 T N 0.242 114.776 114.554 -0.032 0.000 3.163 462 T HA 0.067 4.416 4.350 -0.001 0.000 0.260 462 T C 1.107 175.860 174.700 0.088 0.000 1.156 462 T CA 0.637 62.734 62.100 -0.004 0.000 1.072 462 T CB 0.084 68.941 68.868 -0.018 0.000 0.937 462 T HN 0.392 nan 8.240 nan 0.000 0.528 463 A N 0.037 122.900 122.820 0.071 0.000 2.503 463 A HA 0.517 4.836 4.320 -0.001 0.000 0.263 463 A C 1.730 179.348 177.584 0.056 0.000 1.258 463 A CA -0.348 51.742 52.037 0.088 0.000 0.936 463 A CB 0.068 19.116 19.000 0.080 0.000 1.070 463 A HN 0.399 nan 8.150 nan 0.000 0.522 464 K N -1.222 119.203 120.400 0.042 0.000 2.502 464 K HA 0.475 4.794 4.320 -0.001 0.000 0.211 464 K C 0.512 177.129 176.600 0.028 0.000 1.259 464 K CA 0.683 56.987 56.287 0.029 0.000 0.983 464 K CB 0.734 33.245 32.500 0.018 0.000 1.054 464 K HN 0.385 nan 8.250 nan 0.000 0.572 465 A N 0.930 123.769 122.820 0.032 0.000 2.282 465 A HA 0.683 5.003 4.320 -0.001 0.000 0.324 465 A C 0.065 177.680 177.584 0.053 0.000 1.119 465 A CA -0.327 51.728 52.037 0.030 0.000 0.880 465 A CB 1.133 20.140 19.000 0.012 0.000 1.294 465 A HN 0.182 nan 8.150 nan 0.000 0.493 466 K N -0.761 119.668 120.400 0.048 0.000 2.976 466 K HA 0.558 4.877 4.320 -0.001 0.000 0.335 466 K C 1.032 177.688 176.600 0.093 0.000 0.990 466 K CA 0.972 57.296 56.287 0.062 0.000 1.231 466 K CB -0.473 32.052 32.500 0.042 0.000 1.331 466 K HN 0.800 nan 8.250 nan 0.000 0.556 467 M N -0.590 119.063 119.600 0.087 0.000 2.398 467 M HA 0.278 4.758 4.480 -0.001 0.000 0.261 467 M C 2.324 178.677 176.300 0.089 0.000 1.125 467 M CA 1.844 57.215 55.300 0.118 0.000 1.183 467 M CB -0.244 32.409 32.600 0.089 0.000 1.322 467 M HN 0.723 nan 8.290 nan 0.000 0.467 468 A N 0.439 123.293 122.820 0.057 0.000 1.877 468 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 468 A C 2.009 179.610 177.584 0.029 0.000 1.186 468 A CA 2.703 54.764 52.037 0.041 0.000 0.620 468 A CB -2.037 16.980 19.000 0.029 0.000 0.822 468 A HN 0.624 nan 8.150 nan 0.000 0.443 469 D N 0.066 120.481 120.400 0.024 0.000 2.116 469 D HA -0.178 4.461 4.640 -0.001 0.000 0.193 469 D C 1.876 178.174 176.300 -0.004 0.000 0.998 469 D CA 1.777 55.782 54.000 0.008 0.000 0.836 469 D CB -0.545 40.260 40.800 0.008 0.000 0.951 469 D HN 0.493 nan 8.370 nan 0.000 0.449 470 I N -0.023 120.552 120.570 0.008 0.000 2.072 470 I HA -0.176 3.993 4.170 -0.001 0.000 0.235 470 I C 2.895 178.997 176.117 -0.025 0.000 1.058 470 I CA 1.041 62.328 61.300 -0.022 0.000 1.320 470 I CB -0.446 37.562 38.000 0.013 0.000 1.047 470 I HN 0.233 nan 8.210 nan 0.000 0.397 471 L N 0.977 122.217 121.223 0.029 0.000 2.187 471 L HA -0.238 4.101 4.340 -0.001 0.000 0.213 471 L C 2.971 179.846 176.870 0.009 0.000 1.100 471 L CA 1.689 56.551 54.840 0.036 0.000 0.765 471 L CB -1.131 40.974 42.059 0.078 0.000 0.904 471 L HN 0.335 nan 8.230 nan 0.000 0.437 472 K N 0.470 120.872 120.400 0.004 0.000 2.365 472 K HA -0.037 4.283 4.320 -0.001 0.000 0.199 472 K C 0.936 177.522 176.600 -0.024 0.000 1.045 472 K CA 1.126 57.410 56.287 -0.005 0.000 0.962 472 K CB -1.822 30.677 32.500 -0.001 0.000 0.759 472 K HN 0.603 nan 8.250 nan 0.000 0.469 473 N N 1.704 120.377 118.700 -0.045 0.000 2.458 473 N HA 0.192 4.931 4.740 -0.001 0.000 0.270 473 N C 0.901 176.366 175.510 -0.075 0.000 1.102 473 N CA 0.165 53.175 53.050 -0.067 0.000 0.967 473 N CB 0.137 38.567 38.487 -0.095 0.000 1.078 473 N HN 0.617 nan 8.380 nan 0.000 0.471 474 E N 0.226 120.390 120.200 -0.061 0.000 2.049 474 E HA -0.258 4.091 4.350 -0.001 0.000 0.198 474 E C 1.052 177.608 176.600 -0.074 0.000 1.007 474 E CA 1.661 58.030 56.400 -0.053 0.000 0.809 474 E CB 0.103 29.778 29.700 -0.041 0.000 0.749 474 E HN 0.775 nan 8.360 nan 0.000 0.450 475 E N 0.440 120.579 120.200 -0.102 0.000 2.077 475 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 475 E C 1.956 178.446 176.600 -0.183 0.000 0.989 475 E CA 0.662 56.986 56.400 -0.127 0.000 0.800 475 E CB -0.105 29.509 29.700 -0.143 0.000 0.746 475 E HN 0.175 nan 8.360 nan 0.000 0.452 476 I N 1.029 121.442 120.570 -0.261 0.000 2.179 476 I HA -0.298 3.871 4.170 -0.001 0.000 0.242 476 I C 2.292 178.305 176.117 -0.174 0.000 1.088 476 I CA 1.686 62.754 61.300 -0.386 0.000 1.357 476 I CB -1.946 35.741 38.000 -0.522 0.000 1.051 476 I HN 0.255 nan 8.210 nan 0.000 0.409 477 N N 0.977 119.621 118.700 -0.093 0.000 2.069 477 N HA -0.233 4.506 4.740 -0.001 0.000 0.191 477 N C 1.883 177.400 175.510 0.013 0.000 1.031 477 N CA 2.671 55.714 53.050 -0.012 0.000 0.852 477 N CB -1.358 37.127 38.487 -0.004 0.000 1.018 477 N HN 0.613 nan 8.380 nan 0.000 0.423 478 T N -2.011 112.538 114.554 -0.009 0.000 2.720 478 T HA -0.166 4.183 4.350 -0.001 0.000 0.268 478 T C 2.135 176.859 174.700 0.039 0.000 1.037 478 T CA 1.734 63.842 62.100 0.013 0.000 1.144 478 T CB -0.391 68.475 68.868 -0.004 0.000 0.864 478 T HN 0.499 nan 8.240 nan 0.000 0.444 479 M N 0.740 120.357 119.600 0.028 0.000 2.065 479 M HA 0.008 4.487 4.480 -0.001 0.000 0.259 479 M C 2.395 178.794 176.300 0.166 0.000 1.069 479 M CA 1.891 57.248 55.300 0.094 0.000 1.110 479 M CB -0.528 32.132 32.600 0.099 0.000 1.328 479 M HN 0.260 nan 8.290 nan 0.000 0.405 480 I N -0.845 119.833 120.570 0.180 0.000 2.151 480 I HA -0.356 3.813 4.170 -0.001 0.000 0.243 480 I C 2.968 179.191 176.117 0.176 0.000 1.080 480 I CA 2.272 63.708 61.300 0.227 0.000 1.339 480 I CB -1.647 36.485 38.000 0.221 0.000 1.039 480 I HN 0.471 nan 8.210 nan 0.000 0.409 481 Y N 1.655 122.032 120.300 0.128 0.000 2.070 481 Y HA -0.335 4.215 4.550 -0.001 0.000 0.280 481 Y C 3.071 179.048 175.900 0.128 0.000 1.148 481 Y CA 2.509 60.675 58.100 0.109 0.000 1.125 481 Y CB -1.787 36.721 38.460 0.080 0.000 0.975 481 Y HN 0.440 nan 8.280 nan 0.000 0.492 482 T N -1.843 112.790 114.554 0.131 0.000 3.025 482 T HA -0.073 4.277 4.350 -0.001 0.000 0.270 482 T C 1.636 176.497 174.700 0.268 0.000 1.126 482 T CA 1.535 63.737 62.100 0.171 0.000 1.105 482 T CB -0.716 68.231 68.868 0.133 0.000 0.884 482 T HN 0.643 nan 8.240 nan 0.000 0.522 483 I N 0.182 120.889 120.570 0.228 0.000 3.035 483 I HA 0.323 4.492 4.170 -0.001 0.000 0.271 483 I C 2.186 178.440 176.117 0.228 0.000 1.190 483 I CA 0.681 62.146 61.300 0.275 0.000 1.472 483 I CB -0.239 37.895 38.000 0.224 0.000 1.116 483 I HN 0.611 nan 8.210 nan 0.000 0.443 484 G N 0.949 109.850 108.800 0.167 0.000 3.692 484 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.265 484 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.265 484 G C 1.197 176.142 174.900 0.074 0.000 1.733 484 G CA 0.300 45.458 45.100 0.096 0.000 1.144 484 G HN 0.402 nan 8.290 nan 0.000 0.602 485 A N 0.080 122.893 122.820 -0.010 0.000 1.836 485 A HA 0.237 4.556 4.320 -0.001 0.000 0.269 485 A C 2.723 180.328 177.584 0.034 0.000 2.597 485 A CA 3.769 55.713 52.037 -0.156 0.000 0.810 485 A CB -1.194 17.456 19.000 -0.582 0.000 0.833 485 A HN 3.141 nan 8.150 nan 0.000 0.542 486 G N -3.857 105.089 108.800 0.243 0.000 2.663 486 G HA2 0.303 4.262 3.960 -0.001 0.000 0.686 486 G HA3 0.303 4.262 3.960 -0.001 0.000 0.686 486 G C 0.076 175.222 174.900 0.410 0.000 1.288 486 G CA 0.145 45.405 45.100 0.267 0.000 0.836 486 G HN 2.036 nan 8.290 nan 0.000 0.584 491 F N 1.517 121.451 119.950 -0.028 0.000 1.991 491 F HA 0.236 4.763 4.527 -0.001 0.000 0.298 491 F C 1.998 177.787 175.800 -0.018 0.000 1.225 491 F CA 3.971 61.957 58.000 -0.023 0.000 1.187 491 F CB -0.509 38.462 39.000 -0.049 0.000 0.954 491 F HN 1.619 nan 8.300 nan 0.000 0.510 492 S N -0.918 114.674 115.700 -0.179 0.000 3.860 492 S HA -0.081 4.388 4.470 -0.001 0.000 0.712 492 S C -0.392 173.772 174.600 -0.725 0.000 1.287 492 S CA 0.566 58.570 58.200 -0.327 0.000 1.330 492 S CB -1.468 61.624 63.200 -0.181 0.000 0.442 492 S HN 0.543 nan 8.310 nan 0.000 0.798 493 I N -0.432 119.859 120.570 -0.465 0.000 4.462 493 I HA 0.736 4.905 4.170 -0.001 0.000 0.204 493 I C 0.986 176.956 176.117 -0.245 0.000 0.796 493 I CA -0.247 60.772 61.300 -0.470 0.000 1.812 493 I CB 0.002 37.781 38.000 -0.368 0.000 1.113 493 I HN 1.139 nan 8.210 nan 0.000 0.371 497 N N -1.654 117.086 118.700 0.067 0.000 1.885 497 N HA 0.199 4.938 4.740 -0.001 0.000 0.229 497 N C -1.315 173.986 175.510 -0.349 0.000 1.411 497 N CA 0.670 53.668 53.050 -0.086 0.000 0.790 497 N CB 0.599 39.106 38.487 0.034 0.000 1.064 497 N HN 0.603 nan 8.380 nan 0.000 0.492 498 Y N -0.150 120.180 120.300 0.050 0.000 2.513 498 Y HA 0.232 4.781 4.550 -0.001 0.000 0.340 498 Y C -0.050 175.879 175.900 0.048 0.000 1.055 498 Y CA -1.041 57.080 58.100 0.034 0.000 1.020 498 Y CB 1.753 40.219 38.460 0.011 0.000 1.301 498 Y HN -0.186 nan 8.280 nan 0.000 0.453 499 D N 1.109 121.576 120.400 0.112 0.000 2.358 499 D HA 0.193 4.832 4.640 -0.001 0.000 0.224 499 D C -0.724 175.442 176.300 -0.224 0.000 1.123 499 D CA 0.454 54.400 54.000 -0.089 0.000 0.833 499 D CB 0.151 40.904 40.800 -0.078 0.000 0.946 499 D HN 0.435 nan 8.370 nan 0.000 0.505 500 K N 0.083 120.453 120.400 -0.050 0.000 2.587 500 K HA 0.357 4.676 4.320 -0.001 0.000 0.256 500 K C -1.478 175.085 176.600 -0.062 0.000 0.974 500 K CA -0.438 55.794 56.287 -0.092 0.000 0.855 500 K CB 1.652 33.934 32.500 -0.362 0.000 1.292 500 K HN -0.015 nan 8.250 nan 0.000 0.444 501 I N 5.233 125.817 120.570 0.024 0.000 2.382 501 I HA 0.422 4.592 4.170 -0.001 0.000 0.286 501 I C -0.582 175.545 176.117 0.017 0.000 1.002 501 I CA -0.646 60.619 61.300 -0.058 0.000 1.135 501 I CB 1.114 39.060 38.000 -0.090 0.000 1.288 501 I HN 0.387 nan 8.210 nan 0.000 0.448 502 I N 7.235 127.736 120.570 -0.114 0.000 2.389 502 I HA 0.421 4.590 4.170 -0.001 0.000 0.288 502 I C -0.313 175.828 176.117 0.040 0.000 0.999 502 I CA -0.581 60.670 61.300 -0.081 0.000 1.129 502 I CB 1.931 39.666 38.000 -0.441 0.000 1.288 502 I HN 0.395 nan 8.210 nan 0.000 0.444 503 I N 6.978 127.622 120.570 0.124 0.000 2.297 503 I HA 0.329 4.498 4.170 -0.001 0.000 0.291 503 I C -0.138 176.056 176.117 0.128 0.000 1.033 503 I CA -0.107 61.270 61.300 0.129 0.000 1.253 503 I CB 1.102 39.181 38.000 0.131 0.000 1.396 503 I HN 0.546 nan 8.210 nan 0.000 0.476 504 M N 8.170 127.850 119.600 0.134 0.000 2.018 504 M HA 0.382 4.861 4.480 -0.001 0.000 0.311 504 M C -0.756 175.590 176.300 0.076 0.000 0.928 504 M CA -0.244 55.134 55.300 0.130 0.000 0.911 504 M CB 1.006 33.719 32.600 0.188 0.000 1.447 504 M HN 0.609 nan 8.290 nan 0.000 0.407 505 T N 0.110 114.701 114.554 0.062 0.000 2.950 505 T HA 0.540 4.889 4.350 -0.001 0.000 0.288 505 T C -0.322 174.396 174.700 0.031 0.000 1.035 505 T CA -1.024 61.097 62.100 0.036 0.000 1.028 505 T CB 1.145 70.031 68.868 0.030 0.000 1.109 505 T HN 0.503 nan 8.240 nan 0.000 0.514 506 D N 0.362 120.772 120.400 0.015 0.000 2.383 506 D HA 0.298 4.938 4.640 -0.001 0.000 0.233 506 D C 1.258 177.567 176.300 0.015 0.000 1.233 506 D CA 0.193 54.199 54.000 0.009 0.000 0.881 506 D CB 0.240 41.041 40.800 0.003 0.000 1.212 506 D HN 0.747 nan 8.370 nan 0.000 0.467 507 A N 1.005 123.823 122.820 -0.003 0.000 2.169 507 A HA 0.002 4.321 4.320 -0.001 0.000 0.212 507 A C 0.729 178.298 177.584 -0.025 0.000 1.153 507 A CA 0.658 52.687 52.037 -0.013 0.000 0.756 507 A CB -0.400 18.554 19.000 -0.078 0.000 0.813 507 A HN 0.651 nan 8.150 nan 0.000 0.471 508 D N -0.879 119.504 120.400 -0.029 0.000 2.376 508 D HA 0.146 4.785 4.640 -0.001 0.000 0.281 508 D C 1.256 177.564 176.300 0.014 0.000 1.215 508 D CA 0.896 54.881 54.000 -0.025 0.000 1.062 508 D CB -0.536 40.249 40.800 -0.025 0.000 1.124 508 D HN 0.069 nan 8.370 nan 0.000 0.550 509 T N -3.554 111.013 114.554 0.022 0.000 3.009 509 T HA -0.025 4.325 4.350 -0.001 0.000 0.258 509 T C 1.201 175.935 174.700 0.057 0.000 1.063 509 T CA 0.501 62.624 62.100 0.038 0.000 1.139 509 T CB -0.321 68.567 68.868 0.032 0.000 0.890 509 T HN 0.262 nan 8.240 nan 0.000 0.471 510 D N 1.828 122.260 120.400 0.053 0.000 2.218 510 D HA -0.040 4.599 4.640 -0.001 0.000 0.204 510 D C 2.319 178.661 176.300 0.070 0.000 0.976 510 D CA 1.272 55.318 54.000 0.077 0.000 0.853 510 D CB -0.434 40.398 40.800 0.054 0.000 0.939 510 D HN 0.569 nan 8.370 nan 0.000 0.481 511 G N 1.262 110.090 108.800 0.046 0.000 2.421 511 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.216 511 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.216 511 G C 1.774 176.705 174.900 0.052 0.000 1.171 511 G CA 1.110 46.232 45.100 0.038 0.000 0.775 511 G HN 0.353 nan 8.290 nan 0.000 0.543 512 A N -0.122 122.738 122.820 0.067 0.000 1.978 512 A HA -0.127 4.192 4.320 -0.001 0.000 0.220 512 A C 2.037 179.688 177.584 0.111 0.000 1.170 512 A CA 1.949 54.030 52.037 0.075 0.000 0.636 512 A CB -0.796 18.244 19.000 0.066 0.000 0.810 512 A HN 0.655 nan 8.150 nan 0.000 0.448 513 H N -0.565 118.503 119.070 -0.003 0.000 2.326 513 H HA -0.045 4.511 4.556 -0.001 0.000 0.301 513 H C 1.977 177.290 175.328 -0.025 0.000 1.081 513 H CA 1.413 57.453 56.048 -0.015 0.000 1.334 513 H CB -0.056 29.698 29.762 -0.013 0.000 1.385 513 H HN 0.440 nan 8.280 nan 0.000 0.504 514 I N 0.964 121.497 120.570 -0.061 0.000 2.226 514 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 514 I C 2.463 178.526 176.117 -0.089 0.000 1.100 514 I CA 1.280 62.489 61.300 -0.151 0.000 1.374 514 I CB -0.512 37.428 38.000 -0.101 0.000 1.057 514 I HN 0.485 nan 8.210 nan 0.000 0.413 515 Q N 0.141 119.929 119.800 -0.020 0.000 2.077 515 Q HA -0.215 4.124 4.340 -0.001 0.000 0.206 515 Q C 2.216 178.209 176.000 -0.013 0.000 0.989 515 Q CA 2.302 58.105 55.803 -0.001 0.000 0.853 515 Q CB -0.336 28.422 28.738 0.033 0.000 0.907 515 Q HN 0.450 nan 8.270 nan 0.000 0.418 516 T N 1.239 115.799 114.554 0.009 0.000 2.684 516 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 516 T C 1.833 176.518 174.700 -0.027 0.000 1.036 516 T CA 1.170 63.278 62.100 0.013 0.000 1.148 516 T CB -0.243 68.681 68.868 0.092 0.000 0.863 516 T HN 0.158 nan 8.240 nan 0.000 0.436 517 L N 0.199 121.374 121.223 -0.080 0.000 2.027 517 L HA -0.024 4.315 4.340 -0.001 0.000 0.206 517 L C 2.507 179.295 176.870 -0.137 0.000 1.074 517 L CA 1.098 55.861 54.840 -0.129 0.000 0.745 517 L CB -0.532 41.382 42.059 -0.242 0.000 0.898 517 L HN 0.236 nan 8.230 nan 0.000 0.433 518 L N -0.686 120.435 121.223 -0.170 0.000 2.046 518 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 518 L C 2.525 179.221 176.870 -0.289 0.000 1.077 518 L CA 1.184 55.858 54.840 -0.278 0.000 0.747 518 L CB -0.390 41.517 42.059 -0.254 0.000 0.896 518 L HN 0.271 nan 8.230 nan 0.000 0.432 519 L N -0.475 120.689 121.223 -0.097 0.000 2.046 519 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 519 L C 2.880 179.786 176.870 0.059 0.000 1.077 519 L CA 1.986 56.840 54.840 0.023 0.000 0.747 519 L CB -0.899 41.185 42.059 0.043 0.000 0.896 519 L HN 0.483 nan 8.230 nan 0.000 0.432 520 T N -2.274 112.297 114.554 0.028 0.000 2.788 520 T HA -0.286 4.063 4.350 -0.001 0.000 0.268 520 T C 1.764 176.537 174.700 0.122 0.000 1.044 520 T CA 1.274 63.430 62.100 0.094 0.000 1.139 520 T CB -0.732 68.168 68.868 0.052 0.000 0.867 520 T HN 0.342 nan 8.240 nan 0.000 0.454 521 F N 1.096 120.961 119.950 -0.141 0.000 2.069 521 F HA -0.023 4.503 4.527 -0.001 0.000 0.298 521 F C 1.836 177.609 175.800 -0.046 0.000 1.113 521 F CA 1.366 59.230 58.000 -0.226 0.000 1.214 521 F CB -0.341 38.404 39.000 -0.424 0.000 0.978 521 F HN 0.077 nan 8.300 nan 0.000 0.474 522 F N 0.037 119.809 119.950 -0.297 0.000 2.069 522 F HA -0.207 4.319 4.527 -0.001 0.000 0.298 522 F C 2.376 178.015 175.800 -0.269 0.000 1.113 522 F CA 1.383 59.153 58.000 -0.383 0.000 1.214 522 F CB -1.860 37.066 39.000 -0.124 0.000 0.978 522 F HN 0.162 nan 8.300 nan 0.000 0.474 523 Y N 1.100 121.414 120.300 0.022 0.000 2.165 523 Y HA -0.255 4.294 4.550 -0.001 0.000 0.286 523 Y C 2.526 178.404 175.900 -0.036 0.000 1.155 523 Y CA 1.733 59.822 58.100 -0.018 0.000 1.164 523 Y CB -0.159 38.299 38.460 -0.004 0.000 0.978 523 Y HN -0.185 nan 8.280 nan 0.000 0.513 524 R N -0.797 119.681 120.500 -0.037 0.000 2.055 524 R HA -0.120 4.219 4.340 -0.001 0.000 0.228 524 R C 1.950 178.233 176.300 -0.029 0.000 1.143 524 R CA 1.829 57.936 56.100 0.012 0.000 0.945 524 R CB -1.358 29.157 30.300 0.359 0.000 0.841 524 R HN 0.391 nan 8.270 nan 0.000 0.429 525 Y N 0.497 120.561 120.300 -0.393 0.000 2.226 525 Y HA 0.174 4.724 4.550 -0.001 0.000 0.275 525 Y C 2.047 177.593 175.900 -0.591 0.000 1.087 525 Y CA 0.357 58.203 58.100 -0.423 0.000 1.086 525 Y CB -0.970 37.249 38.460 -0.401 0.000 1.026 525 Y HN -0.149 nan 8.280 nan 0.000 0.484 526 M N 1.788 121.032 119.600 -0.592 0.000 2.886 526 M HA -0.106 4.373 4.480 -0.001 0.000 0.199 526 M C 1.800 177.625 176.300 -0.792 0.000 1.044 526 M CA 0.607 55.256 55.300 -1.085 0.000 1.095 526 M CB -0.502 31.572 32.600 -0.877 0.000 1.746 526 M HN 0.272 nan 8.290 nan 0.000 0.491 527 R N 1.437 121.614 120.500 -0.538 0.000 2.113 527 R HA -0.184 4.156 4.340 -0.001 0.000 0.244 527 R C -0.896 175.271 176.300 -0.222 0.000 1.142 527 R CA 2.033 57.915 56.100 -0.363 0.000 0.953 527 R CB -1.178 28.895 30.300 -0.380 0.000 0.860 527 R HN 0.254 nan 8.270 nan 0.000 0.438 528 P HA -0.194 nan 4.420 nan 0.000 0.216 528 P C 1.390 178.715 177.300 0.042 0.000 1.150 528 P CA 1.149 64.273 63.100 0.039 0.000 0.843 528 P CB -0.128 31.750 31.700 0.296 0.000 0.787 529 L N -0.730 120.535 121.223 0.069 0.000 1.990 529 L HA -0.197 4.142 4.340 -0.001 0.000 0.213 529 L C 2.202 179.026 176.870 -0.077 0.000 1.072 529 L CA 1.915 56.758 54.840 0.005 0.000 0.755 529 L CB -0.744 41.261 42.059 -0.090 0.000 0.889 529 L HN -0.108 nan 8.230 nan 0.000 0.432 530 V N 0.039 119.894 119.914 -0.098 0.000 2.295 530 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 530 V C 2.982 179.063 176.094 -0.021 0.000 1.049 530 V CA 2.209 64.485 62.300 -0.040 0.000 1.024 530 V CB -1.237 30.600 31.823 0.023 0.000 0.648 530 V HN 0.655 nan 8.190 nan 0.000 0.447 531 E N 0.286 120.471 120.200 -0.026 0.000 2.118 531 E HA -0.220 4.129 4.350 -0.001 0.000 0.195 531 E C 2.228 178.817 176.600 -0.018 0.000 0.992 531 E CA 1.794 58.186 56.400 -0.013 0.000 0.804 531 E CB -0.879 28.810 29.700 -0.019 0.000 0.741 531 E HN 0.717 nan 8.360 nan 0.000 0.458 532 A N -0.538 122.259 122.820 -0.039 0.000 1.902 532 A HA 0.346 4.666 4.320 -0.001 0.000 0.217 532 A C 2.375 179.980 177.584 0.034 0.000 1.181 532 A CA 2.096 54.101 52.037 -0.054 0.000 0.623 532 A CB -0.446 18.423 19.000 -0.218 0.000 0.818 532 A HN 1.741 nan 8.150 nan 0.000 0.443 533 G N -2.917 105.913 108.800 0.049 0.000 2.237 533 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.153 533 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.153 533 G C 0.067 175.050 174.900 0.137 0.000 1.039 533 G CA 0.444 45.568 45.100 0.040 0.000 0.719 533 G HN 0.560 nan 8.290 nan 0.000 0.491 534 H N -1.199 117.816 119.070 -0.092 0.000 2.827 534 H HA 0.400 4.955 4.556 -0.001 0.000 0.269 534 H C 1.116 176.454 175.328 0.017 0.000 1.031 534 H CA 0.166 56.235 56.048 0.036 0.000 1.202 534 H CB 0.996 30.788 29.762 0.050 0.000 1.511 534 H HN 0.303 nan 8.280 nan 0.000 0.517 535 V N 1.965 121.846 119.914 -0.055 0.000 2.383 535 V HA 0.198 4.317 4.120 -0.001 0.000 0.275 535 V C -0.662 175.339 176.094 -0.155 0.000 1.036 535 V CA -0.445 61.836 62.300 -0.031 0.000 0.889 535 V CB 0.366 32.188 31.823 -0.002 0.000 0.985 535 V HN 0.197 nan 8.190 nan 0.000 0.459 536 Y N 4.244 124.554 120.300 0.016 0.000 2.549 536 Y HA 0.674 5.224 4.550 -0.001 0.000 0.339 536 Y C 0.164 176.084 175.900 0.034 0.000 1.053 536 Y CA -0.937 57.168 58.100 0.008 0.000 1.105 536 Y CB 2.031 40.468 38.460 -0.040 0.000 1.258 536 Y HN 0.398 nan 8.280 nan 0.000 0.478 537 I N 2.117 122.797 120.570 0.183 0.000 2.433 537 I HA 0.624 4.793 4.170 -0.001 0.000 0.292 537 I C -0.530 175.671 176.117 0.140 0.000 1.001 537 I CA -0.937 60.446 61.300 0.139 0.000 1.119 537 I CB 1.661 39.719 38.000 0.096 0.000 1.289 537 I HN 0.639 nan 8.210 nan 0.000 0.438 538 A N 5.556 128.460 122.820 0.140 0.000 2.312 538 A HA 0.869 5.189 4.320 -0.001 0.000 0.326 538 A C -0.142 177.526 177.584 0.139 0.000 1.172 538 A CA -0.451 51.671 52.037 0.142 0.000 0.821 538 A CB 1.241 20.355 19.000 0.190 0.000 1.166 538 A HN 0.781 nan 8.150 nan 0.000 0.493 539 L N 2.049 123.361 121.223 0.148 0.000 2.506 539 L HA 0.668 5.008 4.340 -0.001 0.000 0.247 539 L C -2.739 174.384 176.870 0.421 0.000 1.141 539 L CA -1.794 53.178 54.840 0.221 0.000 0.973 539 L CB 0.054 42.170 42.059 0.096 0.000 1.319 539 L HN 0.632 nan 8.230 nan 0.000 0.455 540 P HA 0.579 nan 4.420 nan 0.000 0.282 540 P C -2.744 174.567 177.300 0.018 0.000 1.249 540 P CA -1.990 61.211 63.100 0.168 0.000 0.806 540 P CB 0.543 32.272 31.700 0.048 0.000 0.984 541 P HA 0.065 nan 4.420 nan 0.000 0.268 541 P C 0.499 177.569 177.300 -0.383 0.000 1.208 541 P CA 0.046 62.634 63.100 -0.853 0.000 0.777 541 P CB 0.576 31.993 31.700 -0.471 0.000 0.875 542 L N 1.087 121.997 121.223 -0.521 0.000 2.347 542 L HA 0.181 4.520 4.340 -0.001 0.000 0.196 542 L C -0.055 176.424 176.870 -0.651 0.000 1.072 542 L CA 0.887 55.427 54.840 -0.500 0.000 0.817 542 L CB 0.119 41.791 42.059 -0.644 0.000 1.029 542 L HN 0.258 nan 8.230 nan 0.000 0.478 543 Y N 0.792 120.898 120.300 -0.323 0.000 2.377 543 Y HA 0.414 4.963 4.550 -0.001 0.000 0.339 543 Y C -0.066 175.595 175.900 -0.399 0.000 1.011 543 Y CA -0.805 57.067 58.100 -0.379 0.000 1.093 543 Y CB 1.198 39.506 38.460 -0.253 0.000 1.201 543 Y HN -0.099 nan 8.280 nan 0.000 0.455 544 K N 3.890 124.076 120.400 -0.357 0.000 2.426 544 K HA 0.607 4.927 4.320 -0.001 0.000 0.254 544 K C -1.493 174.853 176.600 -0.423 0.000 0.936 544 K CA -0.666 55.344 56.287 -0.462 0.000 0.801 544 K CB 1.363 33.581 32.500 -0.470 0.000 1.139 544 K HN 0.839 nan 8.250 nan 0.000 0.424 545 M N 2.691 121.983 119.600 -0.513 0.000 2.383 545 M HA 0.336 4.815 4.480 -0.001 0.000 0.325 545 M C -1.257 174.642 176.300 -0.669 0.000 1.092 545 M CA -0.305 54.591 55.300 -0.674 0.000 0.961 545 M CB 1.943 33.948 32.600 -0.992 0.000 1.672 545 M HN 0.715 nan 8.290 nan 0.000 0.438 546 S N 1.869 117.314 115.700 -0.425 0.000 2.548 546 S HA 0.974 5.443 4.470 -0.001 0.000 0.276 546 S C -0.844 173.844 174.600 0.146 0.000 1.129 546 S CA -0.881 57.311 58.200 -0.014 0.000 0.931 546 S CB 1.773 64.960 63.200 -0.022 0.000 1.068 546 S HN 0.818 nan 8.310 nan 0.000 0.480 552 K N 1.661 122.072 120.400 0.018 0.000 2.281 552 K HA 0.708 5.027 4.320 -0.001 0.000 0.272 552 K C -0.147 176.467 176.600 0.023 0.000 1.048 552 K CA 0.333 56.630 56.287 0.017 0.000 0.898 552 K CB 0.332 32.838 32.500 0.010 0.000 1.128 552 K HN 1.336 nan 8.250 nan 0.000 0.460 553 E N 0.719 120.937 120.200 0.030 0.000 2.292 553 E HA 0.678 5.028 4.350 -0.001 0.000 0.272 553 E C -0.467 176.162 176.600 0.048 0.000 0.881 553 E CA -0.240 56.187 56.400 0.045 0.000 0.754 553 E CB 1.051 30.782 29.700 0.052 0.000 1.201 553 E HN 1.220 nan 8.360 nan 0.000 0.425 554 E N 0.180 120.418 120.200 0.063 0.000 2.176 554 E HA 0.672 5.021 4.350 -0.001 0.000 0.267 554 E C -0.916 175.823 176.600 0.232 0.000 0.893 554 E CA -0.664 55.762 56.400 0.044 0.000 0.761 554 E CB 1.793 31.407 29.700 -0.144 0.000 1.133 554 E HN 0.902 nan 8.360 nan 0.000 0.409 555 V N 0.814 120.859 119.914 0.218 0.000 2.623 555 V HA 0.880 4.999 4.120 -0.001 0.000 0.304 555 V C -0.121 176.109 176.094 0.227 0.000 1.054 555 V CA -0.330 62.107 62.300 0.227 0.000 0.882 555 V CB 1.339 33.193 31.823 0.051 0.000 1.002 555 V HN 1.227 nan 8.190 nan 0.000 0.424 556 A N 4.005 126.950 122.820 0.209 0.000 2.430 556 A HA 0.978 5.297 4.320 -0.001 0.000 0.300 556 A C -1.886 175.601 177.584 -0.163 0.000 1.124 556 A CA -0.555 51.587 52.037 0.175 0.000 0.766 556 A CB 1.623 20.876 19.000 0.421 0.000 1.328 556 A HN 0.700 nan 8.150 nan 0.000 0.424 557 Y N -0.652 119.731 120.300 0.138 0.000 2.462 557 Y HA 0.652 5.202 4.550 -0.001 0.000 0.346 557 Y C 0.489 176.429 175.900 0.066 0.000 0.976 557 Y CA -0.124 57.961 58.100 -0.025 0.000 1.044 557 Y CB 2.400 40.764 38.460 -0.160 0.000 1.230 557 Y HN 0.944 nan 8.280 nan 0.000 0.455 558 A N 1.894 124.748 122.820 0.057 0.000 2.384 558 A HA 0.559 4.879 4.320 -0.001 0.000 0.312 558 A C -0.623 177.000 177.584 0.064 0.000 1.113 558 A CA -0.658 51.530 52.037 0.252 0.000 0.779 558 A CB 1.092 20.239 19.000 0.246 0.000 1.307 558 A HN 1.039 nan 8.150 nan 0.000 0.436 559 W N -0.045 121.342 121.300 0.144 0.000 2.865 559 W HA 0.325 4.984 4.660 -0.001 0.000 0.300 559 W C 0.492 177.052 176.519 0.067 0.000 1.096 559 W CA 0.841 58.235 57.345 0.081 0.000 1.524 559 W CB 0.817 30.316 29.460 0.065 0.000 0.991 559 W HN 1.077 nan 8.180 nan 0.000 0.571 560 T N -0.084 114.660 114.554 0.317 0.000 3.709 560 T HA 0.217 4.567 4.350 -0.001 0.000 0.378 560 T C 0.469 175.312 174.700 0.238 0.000 1.352 560 T CA -0.218 62.027 62.100 0.241 0.000 1.144 560 T CB 0.717 69.692 68.868 0.178 0.000 1.289 560 T HN -0.131 nan 8.240 nan 0.000 0.476 561 D N 2.055 122.610 120.400 0.258 0.000 3.192 561 D HA -0.351 4.288 4.640 -0.001 0.000 0.543 561 D C 2.155 178.504 176.300 0.082 0.000 1.080 561 D CA 2.915 56.999 54.000 0.140 0.000 1.545 561 D CB -1.223 39.639 40.800 0.104 0.000 0.300 561 D HN 1.090 nan 8.370 nan 0.000 0.628 562 G N 0.840 109.692 108.800 0.086 0.000 2.476 562 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 562 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 562 G C 1.819 176.766 174.900 0.078 0.000 1.164 562 G CA 3.109 48.249 45.100 0.067 0.000 0.768 562 G HN 0.727 nan 8.290 nan 0.000 0.560 563 E N 0.463 120.737 120.200 0.123 0.000 2.130 563 E HA -0.098 4.251 4.350 -0.001 0.000 0.196 563 E C 2.351 179.015 176.600 0.107 0.000 0.998 563 E CA 1.466 57.956 56.400 0.150 0.000 0.806 563 E CB -0.599 29.251 29.700 0.251 0.000 0.738 563 E HN 0.321 nan 8.360 nan 0.000 0.459 564 L N 1.083 122.344 121.223 0.064 0.000 2.012 564 L HA -0.085 4.254 4.340 -0.001 0.000 0.210 564 L C 2.801 179.636 176.870 -0.058 0.000 1.073 564 L CA 3.051 57.853 54.840 -0.063 0.000 0.748 564 L CB -1.165 40.755 42.059 -0.231 0.000 0.891 564 L HN 0.544 nan 8.230 nan 0.000 0.431 565 E N -0.449 119.734 120.200 -0.028 0.000 2.070 565 E HA -0.274 4.075 4.350 -0.001 0.000 0.197 565 E C 2.111 178.719 176.600 0.013 0.000 1.004 565 E CA 2.256 58.646 56.400 -0.016 0.000 0.805 565 E CB -1.373 28.325 29.700 -0.003 0.000 0.744 565 E HN 0.697 nan 8.360 nan 0.000 0.451 566 E N -0.007 120.216 120.200 0.038 0.000 2.077 566 E HA 0.100 4.449 4.350 -0.001 0.000 0.193 566 E C 2.652 179.306 176.600 0.090 0.000 0.989 566 E CA 2.676 59.113 56.400 0.061 0.000 0.800 566 E CB -1.538 28.204 29.700 0.071 0.000 0.746 566 E HN 1.251 nan 8.360 nan 0.000 0.452 567 L N 0.685 121.966 121.223 0.096 0.000 2.012 567 L HA 0.095 4.434 4.340 -0.001 0.000 0.210 567 L C 3.109 180.075 176.870 0.159 0.000 1.073 567 L CA 3.902 58.832 54.840 0.149 0.000 0.748 567 L CB -2.276 39.815 42.059 0.054 0.000 0.891 567 L HN 0.781 nan 8.230 nan 0.000 0.431 568 R N 0.017 120.535 120.500 0.029 0.000 2.091 568 R HA -0.125 4.215 4.340 -0.001 0.000 0.238 568 R C 2.717 179.063 176.300 0.077 0.000 1.136 568 R CA 3.398 59.507 56.100 0.014 0.000 0.959 568 R CB -1.725 28.547 30.300 -0.047 0.000 0.856 568 R HN 0.921 nan 8.270 nan 0.000 0.437 569 K N -0.413 120.026 120.400 0.066 0.000 2.032 569 K HA -0.152 4.167 4.320 -0.001 0.000 0.209 569 K C 2.748 179.396 176.600 0.080 0.000 1.048 569 K CA 2.588 58.911 56.287 0.059 0.000 0.927 569 K CB -1.540 30.985 32.500 0.042 0.000 0.712 569 K HN 0.869 nan 8.250 nan 0.000 0.441 570 Q N -0.265 119.605 119.800 0.117 0.000 1.975 570 Q HA -0.038 4.301 4.340 -0.001 0.000 0.205 570 Q C 2.164 178.196 176.000 0.054 0.000 0.990 570 Q CA 1.919 57.769 55.803 0.078 0.000 0.845 570 Q CB -1.002 27.793 28.738 0.095 0.000 0.913 570 Q HN 0.742 nan 8.270 nan 0.000 0.420 571 F N 1.120 121.061 119.950 -0.014 0.000 2.583 571 F HA 0.230 4.756 4.527 -0.001 0.000 0.297 571 F C 2.039 177.827 175.800 -0.020 0.000 1.131 571 F CA 0.349 58.337 58.000 -0.020 0.000 1.467 571 F CB -1.032 37.949 39.000 -0.032 0.000 1.097 571 F HN 0.588 nan 8.300 nan 0.000 0.586 572 G N 0.247 109.127 108.800 0.134 0.000 2.514 572 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.799 572 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.799 572 G C 0.839 175.784 174.900 0.075 0.000 1.372 572 G CA 0.597 45.743 45.100 0.078 0.000 0.906 572 G HN 0.640 nan 8.290 nan 0.000 0.525 573 K N -0.553 119.873 120.400 0.043 0.000 2.457 573 K HA 0.525 4.844 4.320 -0.001 0.000 0.269 573 K C 2.344 178.971 176.600 0.044 0.000 0.969 573 K CA 1.513 57.819 56.287 0.031 0.000 0.921 573 K CB -0.823 31.687 32.500 0.018 0.000 0.940 573 K HN 2.696 nan 8.250 nan 0.000 0.517 574 G N -1.231 107.586 108.800 0.027 0.000 2.363 574 G HA2 0.061 4.020 3.960 -0.001 0.000 0.238 574 G HA3 0.061 4.020 3.960 -0.001 0.000 0.238 574 G C 0.856 175.774 174.900 0.030 0.000 1.062 574 G CA 0.795 45.912 45.100 0.029 0.000 0.629 574 G HN 2.251 nan 8.290 nan 0.000 0.514 575 A N 1.157 124.006 122.820 0.048 0.000 2.540 575 A HA 0.551 4.871 4.320 -0.001 0.000 0.239 575 A C 0.947 178.491 177.584 -0.067 0.000 1.061 575 A CA 1.602 53.647 52.037 0.014 0.000 0.758 575 A CB -0.011 18.983 19.000 -0.011 0.000 0.991 575 A HN 1.809 nan 8.150 nan 0.000 0.502 576 T N 0.537 115.037 114.554 -0.091 0.000 2.867 576 T HA 0.564 4.913 4.350 -0.001 0.000 0.282 576 T C -0.444 174.142 174.700 -0.190 0.000 1.000 576 T CA -0.668 61.365 62.100 -0.113 0.000 1.042 576 T CB 1.192 70.017 68.868 -0.072 0.000 0.973 576 T HN 1.079 nan 8.240 nan 0.000 0.465 577 L N 1.361 122.474 121.223 -0.184 0.000 2.365 577 L HA 0.640 4.980 4.340 -0.001 0.000 0.273 577 L C -0.610 176.155 176.870 -0.174 0.000 1.000 577 L CA -0.560 54.143 54.840 -0.229 0.000 0.819 577 L CB 2.024 43.928 42.059 -0.259 0.000 1.284 577 L HN 0.895 nan 8.230 nan 0.000 0.418 578 Q N 3.966 123.643 119.800 -0.205 0.000 2.353 578 Q HA 0.513 4.853 4.340 -0.001 0.000 0.268 578 Q C -1.383 174.441 176.000 -0.293 0.000 1.045 578 Q CA -0.883 54.792 55.803 -0.214 0.000 0.811 578 Q CB 1.935 30.537 28.738 -0.228 0.000 1.305 578 Q HN 0.763 nan 8.270 nan 0.000 0.447 579 R N 3.312 123.679 120.500 -0.222 0.000 2.451 579 R HA 0.265 4.605 4.340 -0.001 0.000 0.307 579 R C -1.527 174.618 176.300 -0.259 0.000 0.965 579 R CA -0.466 55.493 56.100 -0.234 0.000 0.865 579 R CB 0.729 31.061 30.300 0.054 0.000 1.174 579 R HN 0.558 nan 8.270 nan 0.000 0.455 580 Y N 3.311 123.541 120.300 -0.118 0.000 2.616 580 Y HA 0.154 4.703 4.550 -0.001 0.000 0.350 580 Y C 1.064 176.898 175.900 -0.110 0.000 1.119 580 Y CA -0.386 57.655 58.100 -0.098 0.000 1.467 580 Y CB 0.392 38.792 38.460 -0.100 0.000 1.287 580 Y HN 0.571 nan 8.280 nan 0.000 0.504 581 K N 2.197 122.630 120.400 0.055 0.000 2.751 581 K HA 0.566 4.885 4.320 -0.001 0.000 0.252 581 K C 0.613 177.228 176.600 0.025 0.000 1.277 581 K CA 0.203 56.496 56.287 0.011 0.000 1.226 581 K CB -0.695 31.811 32.500 0.009 0.000 1.658 581 K HN 1.067 nan 8.250 nan 0.000 0.303 582 G N -0.194 108.624 108.800 0.029 0.000 2.627 582 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.680 582 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.680 582 G C 0.208 175.112 174.900 0.007 0.000 1.341 582 G CA -0.248 44.861 45.100 0.015 0.000 0.835 582 G HN 0.518 nan 8.290 nan 0.000 0.643 583 L N 1.483 122.693 121.223 -0.021 0.000 2.109 583 L HA 0.171 4.510 4.340 -0.001 0.000 0.207 583 L C 2.774 179.593 176.870 -0.085 0.000 1.086 583 L CA 1.957 56.761 54.840 -0.061 0.000 0.760 583 L CB -0.197 41.831 42.059 -0.052 0.000 0.910 583 L HN 0.927 nan 8.230 nan 0.000 0.437 584 G N -1.160 107.609 108.800 -0.053 0.000 2.653 584 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.212 584 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.212 584 G C 1.267 176.136 174.900 -0.051 0.000 1.138 584 G CA 0.574 45.644 45.100 -0.051 0.000 0.782 584 G HN 0.493 nan 8.290 nan 0.000 0.535 585 E N -0.421 119.746 120.200 -0.056 0.000 2.452 585 E HA 0.150 4.499 4.350 -0.001 0.000 0.197 585 E C 1.479 178.015 176.600 -0.106 0.000 1.022 585 E CA -0.318 56.072 56.400 -0.016 0.000 0.890 585 E CB 0.017 29.768 29.700 0.085 0.000 0.918 585 E HN 0.593 nan 8.360 nan 0.000 0.496 586 M N -0.322 119.086 119.600 -0.321 0.000 2.573 586 M HA 0.453 4.932 4.480 -0.001 0.000 0.309 586 M C -0.063 176.103 176.300 -0.223 0.000 1.202 586 M CA -0.920 54.093 55.300 -0.478 0.000 0.975 586 M CB 1.205 33.228 32.600 -0.961 0.000 1.600 586 M HN -0.303 nan 8.290 nan 0.000 0.479 587 N N 0.193 118.804 118.700 -0.147 0.000 2.418 587 N HA 0.384 5.123 4.740 -0.001 0.000 0.283 587 N C 0.824 176.301 175.510 -0.055 0.000 1.267 587 N CA 0.280 53.288 53.050 -0.069 0.000 0.975 587 N CB 1.032 39.505 38.487 -0.023 0.000 1.167 587 N HN 0.839 nan 8.380 nan 0.000 0.581 588 A N 0.346 123.150 122.820 -0.026 0.000 1.840 588 A HA -0.109 4.211 4.320 -0.001 0.000 0.214 588 A C 1.988 179.597 177.584 0.041 0.000 1.198 588 A CA 2.408 54.438 52.037 -0.012 0.000 0.608 588 A CB -1.474 17.509 19.000 -0.028 0.000 0.839 588 A HN 0.816 nan 8.150 nan 0.000 0.443 589 D N -0.611 119.818 120.400 0.048 0.000 2.133 589 D HA -0.252 4.387 4.640 -0.001 0.000 0.195 589 D C 2.055 178.437 176.300 0.136 0.000 0.997 589 D CA 1.840 55.904 54.000 0.107 0.000 0.840 589 D CB -0.649 40.199 40.800 0.080 0.000 0.947 589 D HN 0.725 nan 8.370 nan 0.000 0.452 590 Q N -0.766 119.078 119.800 0.072 0.000 2.002 590 Q HA -0.026 4.313 4.340 -0.001 0.000 0.204 590 Q C 2.562 178.556 176.000 -0.010 0.000 0.988 590 Q CA 1.125 56.955 55.803 0.045 0.000 0.843 590 Q CB -0.206 28.540 28.738 0.013 0.000 0.908 590 Q HN 0.566 nan 8.270 nan 0.000 0.420 591 L N 0.299 121.503 121.223 -0.032 0.000 2.043 591 L HA -0.228 4.111 4.340 -0.001 0.000 0.212 591 L C 2.240 179.115 176.870 0.008 0.000 1.075 591 L CA 1.450 56.258 54.840 -0.053 0.000 0.752 591 L CB -0.409 41.615 42.059 -0.058 0.000 0.891 591 L HN 0.590 nan 8.230 nan 0.000 0.432 592 W N 0.983 122.226 121.300 -0.096 0.000 2.352 592 W HA -0.308 4.351 4.660 -0.001 0.000 0.322 592 W C 2.411 178.902 176.519 -0.047 0.000 1.208 592 W CA 2.348 59.648 57.345 -0.074 0.000 1.286 592 W CB -0.507 28.922 29.460 -0.052 0.000 1.167 592 W HN 0.278 nan 8.180 nan 0.000 0.469 593 E N 0.500 120.684 120.200 -0.026 0.000 2.130 593 E HA -0.308 4.042 4.350 -0.001 0.000 0.196 593 E C 1.720 178.203 176.600 -0.196 0.000 0.998 593 E CA 3.142 59.468 56.400 -0.123 0.000 0.806 593 E CB -1.592 28.140 29.700 0.054 0.000 0.738 593 E HN 0.554 nan 8.360 nan 0.000 0.459 594 T N -3.173 111.271 114.554 -0.183 0.000 2.814 594 T HA -0.053 4.296 4.350 -0.001 0.000 0.254 594 T C 2.169 176.785 174.700 -0.139 0.000 1.037 594 T CA 2.174 64.156 62.100 -0.196 0.000 1.143 594 T CB -0.200 68.481 68.868 -0.312 0.000 0.866 594 T HN 0.640 nan 8.240 nan 0.000 0.431 595 T N -2.118 112.347 114.554 -0.148 0.000 3.058 595 T HA 0.461 4.810 4.350 -0.001 0.000 0.278 595 T C 1.400 176.022 174.700 -0.129 0.000 0.974 595 T CA -0.437 61.612 62.100 -0.085 0.000 0.893 595 T CB -0.037 68.829 68.868 -0.004 0.000 1.138 595 T HN 0.306 nan 8.240 nan 0.000 0.529 596 M N 0.575 120.010 119.600 -0.276 0.000 2.627 596 M HA 0.379 4.858 4.480 -0.001 0.000 0.236 596 M C 0.427 176.386 176.300 -0.569 0.000 1.483 596 M CA -0.231 54.890 55.300 -0.299 0.000 1.139 596 M CB 0.295 32.765 32.600 -0.217 0.000 1.399 596 M HN 0.091 nan 8.290 nan 0.000 0.549 597 N N 2.778 120.716 118.700 -1.270 0.000 2.429 597 N HA 0.013 4.752 4.740 -0.001 0.000 0.271 597 N C -2.151 173.057 175.510 -0.504 0.000 1.272 597 N CA -1.043 51.153 53.050 -1.423 0.000 0.921 597 N CB 0.834 38.233 38.487 -1.813 0.000 1.128 597 N HN -0.071 nan 8.380 nan 0.000 0.481 598 P HA -0.131 nan 4.420 nan 0.000 0.218 598 P C 1.068 178.327 177.300 -0.067 0.000 1.148 598 P CA 1.939 64.999 63.100 -0.067 0.000 0.822 598 P CB 0.083 31.823 31.700 0.065 0.000 0.784 599 E N -0.302 119.858 120.200 -0.065 0.000 2.077 599 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 599 E C 1.778 178.343 176.600 -0.060 0.000 0.989 599 E CA 2.215 58.593 56.400 -0.037 0.000 0.800 599 E CB -1.956 27.743 29.700 -0.002 0.000 0.746 599 E HN 0.475 nan 8.360 nan 0.000 0.452 600 T N -2.739 111.748 114.554 -0.112 0.000 3.040 600 T HA 0.195 4.544 4.350 -0.001 0.000 0.266 600 T C 1.031 175.665 174.700 -0.110 0.000 1.005 600 T CA 0.149 62.191 62.100 -0.095 0.000 0.906 600 T CB -0.137 68.674 68.868 -0.094 0.000 1.082 600 T HN 0.532 nan 8.240 nan 0.000 0.531 601 R N 0.790 121.205 120.500 -0.142 0.000 2.583 601 R HA 0.609 4.948 4.340 -0.001 0.000 0.268 601 R C -0.792 175.464 176.300 -0.072 0.000 1.101 601 R CA -0.337 55.692 56.100 -0.117 0.000 1.180 601 R CB 0.670 30.884 30.300 -0.144 0.000 1.128 601 R HN 0.076 nan 8.270 nan 0.000 0.568 602 T N 1.387 115.909 114.554 -0.053 0.000 2.916 602 T HA 0.480 4.829 4.350 -0.001 0.000 0.298 602 T C -0.947 173.749 174.700 -0.007 0.000 1.031 602 T CA -0.843 61.233 62.100 -0.040 0.000 0.993 602 T CB 0.982 69.808 68.868 -0.069 0.000 1.045 602 T HN 0.472 nan 8.240 nan 0.000 0.454 603 L N 4.550 125.789 121.223 0.028 0.000 2.319 603 L HA 0.657 4.996 4.340 -0.001 0.000 0.267 603 L C -0.281 176.662 176.870 0.121 0.000 1.011 603 L CA -1.350 53.546 54.840 0.093 0.000 0.818 603 L CB 2.082 44.215 42.059 0.124 0.000 1.316 603 L HN 0.607 nan 8.230 nan 0.000 0.432 604 I N 1.833 122.486 120.570 0.138 0.000 2.392 604 I HA 0.371 4.541 4.170 -0.001 0.000 0.295 604 I C -0.017 176.135 176.117 0.058 0.000 0.985 604 I CA -0.496 60.853 61.300 0.080 0.000 1.221 604 I CB 1.765 39.792 38.000 0.045 0.000 1.366 604 I HN 0.499 nan 8.210 nan 0.000 0.467 605 R N 5.675 126.143 120.500 -0.054 0.000 2.310 605 R HA 0.553 4.892 4.340 -0.001 0.000 0.324 605 R C -1.523 174.651 176.300 -0.210 0.000 0.955 605 R CA -0.548 55.372 56.100 -0.300 0.000 0.830 605 R CB 1.540 31.692 30.300 -0.247 0.000 1.154 605 R HN 0.409 nan 8.270 nan 0.000 0.458 606 V N 4.401 124.173 119.914 -0.236 0.000 2.383 606 V HA 0.375 4.494 4.120 -0.001 0.000 0.275 606 V C 0.093 176.133 176.094 -0.091 0.000 1.036 606 V CA -0.409 61.828 62.300 -0.106 0.000 0.889 606 V CB 1.377 33.173 31.823 -0.045 0.000 0.985 606 V HN 0.917 nan 8.190 nan 0.000 0.459 607 T N 2.816 117.340 114.554 -0.050 0.000 2.906 607 T HA 0.764 5.114 4.350 -0.001 0.000 0.295 607 T C -0.728 173.972 174.700 -0.001 0.000 1.075 607 T CA -0.671 61.413 62.100 -0.027 0.000 1.005 607 T CB 2.304 71.155 68.868 -0.028 0.000 1.136 607 T HN 0.471 nan 8.240 nan 0.000 0.498 608 I N 0.130 120.712 120.570 0.020 0.000 2.378 608 I HA 0.706 4.875 4.170 -0.001 0.000 0.291 608 I C 0.526 176.658 176.117 0.024 0.000 0.992 608 I CA -0.484 60.837 61.300 0.035 0.000 1.154 608 I CB 0.937 38.995 38.000 0.097 0.000 1.315 608 I HN 0.973 nan 8.210 nan 0.000 0.448 609 E N 4.011 124.220 120.200 0.014 0.000 2.526 609 E HA 0.264 4.614 4.350 -0.001 0.000 0.208 609 E C -0.117 176.491 176.600 0.013 0.000 0.997 609 E CA 0.297 56.703 56.400 0.011 0.000 0.961 609 E CB -0.134 29.569 29.700 0.005 0.000 1.030 609 E HN 0.821 nan 8.360 nan 0.000 0.483 610 D N -2.334 118.077 120.400 0.018 0.000 2.831 610 D HA 0.677 5.316 4.640 -0.001 0.000 0.240 610 D C 0.526 176.851 176.300 0.042 0.000 1.183 610 D CA -0.399 53.615 54.000 0.023 0.000 1.079 610 D CB 1.580 42.390 40.800 0.016 0.000 1.262 610 D HN 0.068 nan 8.370 nan 0.000 0.634 611 L N -0.425 120.828 121.223 0.051 0.000 2.746 611 L HA 0.452 4.791 4.340 -0.001 0.000 0.230 611 L C 1.743 178.663 176.870 0.082 0.000 1.034 611 L CA 0.662 55.559 54.840 0.094 0.000 0.922 611 L CB -0.186 41.920 42.059 0.078 0.000 1.496 611 L HN 0.429 nan 8.230 nan 0.000 0.498 612 A N 0.272 123.121 122.820 0.048 0.000 1.908 612 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 612 A C 2.230 179.823 177.584 0.015 0.000 1.181 612 A CA 1.719 53.777 52.037 0.034 0.000 0.627 612 A CB -0.492 18.523 19.000 0.024 0.000 0.818 612 A HN 0.347 nan 8.150 nan 0.000 0.445 613 R N -0.528 119.975 120.500 0.005 0.000 2.073 613 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 613 R C 2.527 178.793 176.300 -0.058 0.000 1.134 613 R CA 1.383 57.475 56.100 -0.013 0.000 0.952 613 R CB -0.975 29.321 30.300 -0.007 0.000 0.850 613 R HN 0.533 nan 8.270 nan 0.000 0.433 614 A N 1.470 124.239 122.820 -0.084 0.000 1.865 614 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 614 A C 2.165 179.572 177.584 -0.294 0.000 1.191 614 A CA 1.858 53.750 52.037 -0.241 0.000 0.623 614 A CB -0.531 18.289 19.000 -0.300 0.000 0.826 614 A HN 0.306 nan 8.150 nan 0.000 0.444 615 E N -0.143 119.993 120.200 -0.107 0.000 2.049 615 E HA -0.233 4.116 4.350 -0.001 0.000 0.198 615 E C 2.189 178.758 176.600 -0.052 0.000 1.007 615 E CA 1.847 58.244 56.400 -0.006 0.000 0.809 615 E CB -0.279 29.483 29.700 0.103 0.000 0.749 615 E HN 0.532 nan 8.360 nan 0.000 0.450 616 R N -0.251 120.224 120.500 -0.041 0.000 2.094 616 R HA -0.204 4.135 4.340 -0.001 0.000 0.239 616 R C 2.626 178.878 176.300 -0.080 0.000 1.137 616 R CA 2.103 58.181 56.100 -0.037 0.000 0.943 616 R CB -0.259 30.033 30.300 -0.014 0.000 0.850 616 R HN 0.116 nan 8.270 nan 0.000 0.433 617 R N -0.127 120.302 120.500 -0.117 0.000 2.070 617 R HA -0.105 4.234 4.340 -0.001 0.000 0.233 617 R C 2.147 178.305 176.300 -0.237 0.000 1.137 617 R CA 1.758 57.747 56.100 -0.184 0.000 0.945 617 R CB -0.413 29.783 30.300 -0.173 0.000 0.845 617 R HN 0.089 nan 8.270 nan 0.000 0.430 618 V N 2.146 121.919 119.914 -0.235 0.000 2.282 618 V HA -0.317 3.802 4.120 -0.001 0.000 0.249 618 V C 1.801 177.811 176.094 -0.140 0.000 1.057 618 V CA 2.216 64.389 62.300 -0.212 0.000 1.032 618 V CB -0.722 30.948 31.823 -0.255 0.000 0.645 618 V HN 0.472 nan 8.190 nan 0.000 0.447 619 N N 0.325 118.967 118.700 -0.096 0.000 2.272 619 N HA -0.129 4.610 4.740 -0.001 0.000 0.185 619 N C 1.668 177.132 175.510 -0.077 0.000 1.014 619 N CA 1.657 54.674 53.050 -0.055 0.000 0.870 619 N CB -0.548 37.927 38.487 -0.020 0.000 0.975 619 N HN 0.507 nan 8.380 nan 0.000 0.433 620 V N 1.201 121.039 119.914 -0.127 0.000 2.255 620 V HA -0.128 3.991 4.120 -0.001 0.000 0.243 620 V C 2.435 178.417 176.094 -0.188 0.000 1.038 620 V CA 1.138 63.351 62.300 -0.145 0.000 1.008 620 V CB -0.958 30.743 31.823 -0.204 0.000 0.645 620 V HN 0.099 nan 8.190 nan 0.000 0.449 621 L N -0.532 120.507 121.223 -0.306 0.000 1.961 621 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 621 L C 2.572 179.350 176.870 -0.153 0.000 1.072 621 L CA 1.514 56.172 54.840 -0.304 0.000 0.749 621 L CB -0.733 41.083 42.059 -0.405 0.000 0.889 621 L HN 0.275 nan 8.230 nan 0.000 0.432 622 M N 0.304 119.831 119.600 -0.122 0.000 2.619 622 M HA 0.124 4.604 4.480 -0.001 0.000 0.251 622 M C 1.435 177.719 176.300 -0.028 0.000 1.106 622 M CA 0.245 55.513 55.300 -0.053 0.000 1.086 622 M CB -1.797 30.779 32.600 -0.040 0.000 1.465 622 M HN 0.223 nan 8.290 nan 0.000 0.506 623 G N 0.776 109.552 108.800 -0.041 0.000 2.335 623 G HA2 0.158 4.117 3.960 -0.001 0.000 0.285 623 G HA3 0.158 4.117 3.960 -0.001 0.000 0.285 623 G C 0.534 175.433 174.900 -0.002 0.000 1.448 623 G CA 0.634 45.724 45.100 -0.017 0.000 1.070 623 G HN 0.447 nan 8.290 nan 0.000 0.564 624 D N -2.574 117.828 120.400 0.003 0.000 2.500 624 D HA 0.439 5.078 4.640 -0.001 0.000 0.218 624 D C 1.905 178.210 176.300 0.009 0.000 1.140 624 D CA 1.218 55.223 54.000 0.009 0.000 0.830 624 D CB -0.250 40.558 40.800 0.014 0.000 1.055 624 D HN 0.698 nan 8.370 nan 0.000 0.512 625 K N -0.141 120.263 120.400 0.007 0.000 2.314 625 K HA 0.591 4.910 4.320 -0.001 0.000 0.198 625 K C 2.146 178.754 176.600 0.015 0.000 1.045 625 K CA 1.074 57.368 56.287 0.011 0.000 0.988 625 K CB -0.448 32.059 32.500 0.011 0.000 0.783 625 K HN 0.849 nan 8.250 nan 0.000 0.484 626 V N -0.994 118.929 119.914 0.014 0.000 0.588 626 V HA -0.507 3.612 4.120 -0.001 0.000 0.092 626 V C 2.417 178.531 176.094 0.034 0.000 1.830 626 V CA 4.085 66.398 62.300 0.022 0.000 3.401 626 V CB -2.066 29.769 31.823 0.021 0.000 0.689 626 V HN 0.765 nan 8.190 nan 0.000 0.712 627 E N 0.643 120.862 120.200 0.031 0.000 2.136 627 E HA -0.293 4.057 4.350 -0.001 0.000 0.202 627 E C 0.210 176.842 176.600 0.053 0.000 1.019 627 E CA 2.584 59.007 56.400 0.038 0.000 0.819 627 E CB -2.292 27.426 29.700 0.030 0.000 0.739 627 E HN 0.771 nan 8.360 nan 0.000 0.458 628 P HA -0.016 nan 4.420 nan 0.000 0.215 628 P C 1.647 179.017 177.300 0.115 0.000 1.157 628 P CA 1.265 64.411 63.100 0.076 0.000 0.856 628 P CB -0.117 31.614 31.700 0.052 0.000 0.786 629 R N 0.361 120.907 120.500 0.076 0.000 2.136 629 R HA -0.249 4.091 4.340 -0.001 0.000 0.242 629 R C 2.484 178.886 176.300 0.170 0.000 1.131 629 R CA 2.159 58.313 56.100 0.090 0.000 0.937 629 R CB -0.544 29.773 30.300 0.028 0.000 0.863 629 R HN -0.031 nan 8.270 nan 0.000 0.435 630 R N 0.737 121.309 120.500 0.121 0.000 2.112 630 R HA -0.218 4.121 4.340 -0.001 0.000 0.242 630 R C 2.205 178.593 176.300 0.147 0.000 1.137 630 R CA 2.173 58.347 56.100 0.124 0.000 0.944 630 R CB -0.319 30.029 30.300 0.080 0.000 0.857 630 R HN 0.181 nan 8.270 nan 0.000 0.435 631 K N -0.387 120.094 120.400 0.135 0.000 2.032 631 K HA -0.224 4.095 4.320 -0.001 0.000 0.209 631 K C 1.918 178.604 176.600 0.142 0.000 1.048 631 K CA 1.900 58.256 56.287 0.115 0.000 0.927 631 K CB -0.454 32.103 32.500 0.096 0.000 0.712 631 K HN 0.355 nan 8.250 nan 0.000 0.441 632 W N 1.404 122.715 121.300 0.018 0.000 2.325 632 W HA -0.250 4.409 4.660 -0.001 0.000 0.299 632 W C 1.692 178.219 176.519 0.013 0.000 1.215 632 W CA 1.375 58.726 57.345 0.010 0.000 1.244 632 W CB -0.208 29.252 29.460 0.000 0.000 1.140 632 W HN 0.047 nan 8.180 nan 0.000 0.523 633 I N 0.865 121.637 120.570 0.336 0.000 2.090 633 I HA -0.340 3.829 4.170 -0.001 0.000 0.236 633 I C 2.399 178.570 176.117 0.089 0.000 1.064 633 I CA 2.263 63.690 61.300 0.211 0.000 1.324 633 I CB -1.030 37.126 38.000 0.261 0.000 1.044 633 I HN 0.026 nan 8.210 nan 0.000 0.399 634 E N 0.334 120.615 120.200 0.135 0.000 2.065 634 E HA -0.282 4.067 4.350 -0.001 0.000 0.201 634 E C 1.735 178.354 176.600 0.031 0.000 1.016 634 E CA 1.760 58.240 56.400 0.133 0.000 0.818 634 E CB -0.422 29.325 29.700 0.078 0.000 0.749 634 E HN 0.535 nan 8.360 nan 0.000 0.453 635 D N -0.144 120.217 120.400 -0.065 0.000 2.219 635 D HA -0.065 4.574 4.640 -0.001 0.000 0.205 635 D C 1.308 177.463 176.300 -0.243 0.000 0.970 635 D CA 0.822 54.740 54.000 -0.137 0.000 0.851 635 D CB -0.073 40.633 40.800 -0.157 0.000 0.943 635 D HN 0.206 nan 8.370 nan 0.000 0.488 636 N N -0.570 117.900 118.700 -0.383 0.000 2.325 636 N HA 0.023 4.762 4.740 -0.001 0.000 0.220 636 N C 0.124 175.380 175.510 -0.424 0.000 1.176 636 N CA 0.049 52.782 53.050 -0.529 0.000 0.861 636 N CB 1.421 39.258 38.487 -1.083 0.000 1.230 636 N HN -0.064 nan 8.380 nan 0.000 0.479 637 V N 2.941 122.628 119.914 -0.379 0.000 2.450 637 V HA 0.213 4.332 4.120 -0.001 0.000 0.281 637 V C 0.826 176.624 176.094 -0.493 0.000 1.019 637 V CA -0.117 61.913 62.300 -0.450 0.000 1.062 637 V CB -0.146 31.316 31.823 -0.603 0.000 0.979 637 V HN 0.260 nan 8.190 nan 0.000 0.477 638 K N 5.230 125.407 120.400 -0.373 0.000 2.183 638 K HA 0.372 4.691 4.320 -0.001 0.000 0.272 638 K C -0.026 176.438 176.600 -0.226 0.000 1.113 638 K CA -0.317 55.841 56.287 -0.216 0.000 0.949 638 K CB -0.594 31.831 32.500 -0.125 0.000 1.365 638 K HN 0.603 nan 8.250 nan 0.000 0.420 639 F N 2.015 121.954 119.950 -0.019 0.000 2.703 639 F HA 0.035 4.561 4.527 -0.001 0.000 0.299 639 F C 1.840 177.635 175.800 -0.008 0.000 1.229 639 F CA 0.664 58.658 58.000 -0.009 0.000 1.430 639 F CB -1.047 37.948 39.000 -0.008 0.000 1.053 639 F HN 0.764 nan 8.300 nan 0.000 0.513 640 T N 0.000 114.611 114.554 0.095 0.000 3.816 640 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 640 T CA 0.000 62.139 62.100 0.064 0.000 1.349 640 T CB 0.000 68.888 68.868 0.033 0.000 0.612 640 T HN 0.000 nan 8.240 nan 0.000 0.658