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 2f57_1_B DATA FIRST_RESID -5 DATA SEQUENCE LYFQSMXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX SRVSHEQFRA ALQLVVSPGD DATA SEQUENCE PREYLANFIK IGEGSTGIVC IATEKHTGKQ VAVKKMDLRK QQRRELLFNE DATA SEQUENCE VVIMRDYHHD NVVDMYSSYL VGDELWVVME FLEGGALTDI VTHTRMNEEQ DATA SEQUENCE IATVCLSVLR ALSYLHNQGV IHRDIKSDSI LLTSDGRIKL SDFGFCAQVS DATA SEQUENCE KEVPKRKXLV GTPYWMAPEV ISRLPYGTEV DIWSLGIMVI EMIDGEPPYF DATA SEQUENCE NEPPLQAMRR IRDSLPPRVK DLHKVSSVLR GFLDLMLVRE PSQRATAQEL DATA SEQUENCE LGHPFLKLAG PPSCIVPLMR QYRH 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 -5 L HA 0.000 nan 4.340 nan 0.000 0.249 -5 L C 0.000 176.957 176.870 0.145 0.000 1.165 -5 L CA 0.000 54.900 54.840 0.100 0.000 0.813 -5 L CB 0.000 42.102 42.059 0.071 0.000 0.961 -4 Y N 4.675 125.002 120.300 0.045 0.000 2.544 -4 Y HA 0.291 4.851 4.550 0.017 0.000 0.330 -4 Y C -0.314 175.638 175.900 0.087 0.000 1.136 -4 Y CA 0.254 58.394 58.100 0.067 0.000 1.417 -4 Y CB 0.507 38.990 38.460 0.037 0.000 1.229 -4 Y HN 0.570 nan 8.280 nan 0.000 0.532 -3 F N 6.654 126.329 119.950 -0.459 0.000 2.495 -3 F HA 0.240 4.778 4.527 0.018 0.000 0.365 -3 F C -0.546 175.041 175.800 -0.356 0.000 1.090 -3 F CA -0.084 57.718 58.000 -0.330 0.000 1.235 -3 F CB 0.360 39.187 39.000 -0.288 0.000 1.119 -3 F HN 0.543 nan 8.300 nan 0.000 0.562 -2 Q N 3.788 123.061 119.800 -0.879 0.000 2.340 -2 Q HA 0.224 4.574 4.340 0.018 0.000 0.268 -2 Q C 0.701 176.096 176.000 -1.008 0.000 1.031 -2 Q CA -0.357 55.066 55.803 -0.633 0.000 0.804 -2 Q CB 1.991 30.583 28.738 -0.243 0.000 1.286 -2 Q HN 0.812 nan 8.270 nan 0.000 0.448 -1 S N 3.062 118.450 115.700 -0.520 0.000 2.383 -1 S HA -0.101 4.379 4.470 0.018 0.000 0.227 -1 S C 0.847 175.342 174.600 -0.175 0.000 1.026 -1 S CA 0.334 58.385 58.200 -0.249 0.000 0.981 -1 S CB -0.289 62.943 63.200 0.054 0.000 0.818 -1 S HN 0.718 nan 8.310 nan 0.000 0.472 426 R N 1.322 121.815 120.500 -0.012 0.000 2.543 426 R HA 0.420 4.771 4.340 0.018 0.000 0.277 426 R C -0.368 175.924 176.300 -0.012 0.000 1.074 426 R CA 0.064 56.153 56.100 -0.019 0.000 1.076 426 R CB 0.819 31.093 30.300 -0.044 0.000 0.993 426 R HN 0.165 nan 8.270 nan 0.000 0.459 427 V N 3.297 123.212 119.914 0.001 0.000 2.498 427 V HA 0.071 4.202 4.120 0.018 0.000 0.279 427 V C 0.503 176.581 176.094 -0.027 0.000 1.048 427 V CA -0.353 61.965 62.300 0.029 0.000 0.967 427 V CB 1.311 33.198 31.823 0.108 0.000 0.988 427 V HN 0.979 nan 8.190 nan 0.000 0.473 428 S N 4.219 119.907 115.700 -0.020 0.000 2.593 428 S HA 0.153 4.633 4.470 0.018 0.000 0.269 428 S C 1.133 175.729 174.600 -0.007 0.000 1.334 428 S CA -0.318 57.835 58.200 -0.078 0.000 1.015 428 S CB 0.512 63.697 63.200 -0.026 0.000 0.912 428 S HN 0.693 nan 8.310 nan 0.000 0.541 429 H N 1.042 120.139 119.070 0.045 0.000 2.319 429 H HA -0.107 4.450 4.556 0.002 0.000 0.299 429 H C 2.107 177.490 175.328 0.092 0.000 1.092 429 H CA 2.242 58.326 56.048 0.061 0.000 1.302 429 H CB -0.494 29.284 29.762 0.027 0.000 1.373 429 H HN 0.960 nan 8.280 nan 0.000 0.497 430 E N 0.744 121.051 120.200 0.179 0.000 2.077 430 E HA -0.203 4.158 4.350 0.018 0.000 0.193 430 E C 2.333 178.982 176.600 0.083 0.000 0.989 430 E CA 1.037 57.501 56.400 0.107 0.000 0.800 430 E CB 0.051 29.793 29.700 0.069 0.000 0.746 430 E HN 0.487 nan 8.360 nan 0.000 0.452 431 Q N -0.475 119.376 119.800 0.085 0.000 2.084 431 Q HA -0.207 4.144 4.340 0.018 0.000 0.202 431 Q C 2.013 178.054 176.000 0.069 0.000 0.978 431 Q CA 1.580 57.423 55.803 0.067 0.000 0.844 431 Q CB -0.233 28.547 28.738 0.070 0.000 0.898 431 Q HN 0.388 nan 8.270 nan 0.000 0.426 432 F N 1.049 120.991 119.950 -0.013 0.000 2.113 432 F HA -0.137 4.394 4.527 0.006 0.000 0.297 432 F C 2.529 178.255 175.800 -0.124 0.000 1.103 432 F CA 1.790 59.753 58.000 -0.063 0.000 1.248 432 F CB -0.183 38.798 39.000 -0.031 0.000 0.999 432 F HN -0.016 nan 8.300 nan 0.000 0.475 433 R N 0.297 120.823 120.500 0.043 0.000 2.083 433 R HA -0.180 4.170 4.340 0.018 0.000 0.237 433 R C 2.390 178.604 176.300 -0.144 0.000 1.137 433 R CA 1.500 57.567 56.100 -0.055 0.000 0.951 433 R CB -0.730 29.592 30.300 0.037 0.000 0.851 433 R HN 0.365 nan 8.270 nan 0.000 0.434 434 A N 0.614 123.382 122.820 -0.087 0.000 1.908 434 A HA -0.162 4.168 4.320 0.018 0.000 0.218 434 A C 2.362 179.876 177.584 -0.117 0.000 1.181 434 A CA 1.875 53.867 52.037 -0.075 0.000 0.627 434 A CB -0.883 18.098 19.000 -0.031 0.000 0.818 434 A HN 0.569 nan 8.150 nan 0.000 0.445 435 A N -0.413 122.297 122.820 -0.184 0.000 1.902 435 A HA -0.047 4.284 4.320 0.018 0.000 0.217 435 A C 2.187 179.625 177.584 -0.243 0.000 1.181 435 A CA 1.463 53.396 52.037 -0.174 0.000 0.623 435 A CB -0.616 18.277 19.000 -0.179 0.000 0.818 435 A HN 0.474 nan 8.150 nan 0.000 0.443 436 L N -0.756 120.103 121.223 -0.606 0.000 2.042 436 L HA -0.275 4.076 4.340 0.018 0.000 0.210 436 L C 2.828 179.597 176.870 -0.170 0.000 1.076 436 L CA 1.690 56.189 54.840 -0.567 0.000 0.749 436 L CB -0.516 41.173 42.059 -0.617 0.000 0.893 436 L HN 0.529 nan 8.230 nan 0.000 0.432 437 Q N -0.434 119.283 119.800 -0.138 0.000 2.364 437 Q HA -0.145 4.206 4.340 0.018 0.000 0.207 437 Q C 2.098 178.084 176.000 -0.024 0.000 0.970 437 Q CA 0.878 56.645 55.803 -0.060 0.000 0.888 437 Q CB 0.010 28.717 28.738 -0.052 0.000 0.951 437 Q HN 0.565 nan 8.270 nan 0.000 0.469 438 L N -0.714 120.501 121.223 -0.013 0.000 2.478 438 L HA -0.043 4.308 4.340 0.018 0.000 0.223 438 L C 1.600 178.488 176.870 0.030 0.000 1.140 438 L CA 0.284 55.131 54.840 0.012 0.000 0.842 438 L CB 0.245 42.316 42.059 0.019 0.000 0.953 438 L HN 0.069 nan 8.230 nan 0.000 0.452 439 V N -1.525 118.424 119.914 0.058 0.000 3.090 439 V HA 0.056 4.187 4.120 0.018 0.000 0.237 439 V C 0.982 177.099 176.094 0.038 0.000 1.209 439 V CA 0.224 62.570 62.300 0.077 0.000 1.209 439 V CB 1.204 33.156 31.823 0.214 0.000 0.971 439 V HN 0.161 nan 8.190 nan 0.000 0.477 440 V N -0.178 119.754 119.914 0.029 0.000 3.096 440 V HA 0.376 4.506 4.120 0.018 0.000 0.306 440 V C 0.411 176.463 176.094 -0.069 0.000 1.088 440 V CA -0.348 61.933 62.300 -0.032 0.000 1.129 440 V CB 0.738 32.553 31.823 -0.014 0.000 1.014 440 V HN 0.260 nan 8.190 nan 0.000 0.486 441 S N 4.049 119.638 115.700 -0.184 0.000 2.585 441 S HA 0.331 4.811 4.470 0.018 0.000 0.273 441 S C -1.228 173.392 174.600 0.032 0.000 1.339 441 S CA -0.162 57.966 58.200 -0.120 0.000 1.028 441 S CB 1.099 64.149 63.200 -0.251 0.000 0.906 441 S HN 0.929 nan 8.310 nan 0.000 0.528 442 P HA 0.100 nan 4.420 nan 0.000 0.231 442 P C 0.775 178.185 177.300 0.182 0.000 1.168 442 P CA 0.246 63.416 63.100 0.116 0.000 0.779 442 P CB -0.179 31.564 31.700 0.072 0.000 0.844 443 G N 0.674 109.652 108.800 0.298 0.000 2.716 443 G HA2 0.050 4.021 3.960 0.018 0.000 0.251 443 G HA3 0.050 4.021 3.960 0.018 0.000 0.251 443 G C -0.727 174.253 174.900 0.135 0.000 1.224 443 G CA -0.088 45.168 45.100 0.259 0.000 0.891 443 G HN 0.053 nan 8.290 nan 0.000 0.561 444 D N -0.087 120.306 120.400 -0.011 0.000 2.392 444 D HA 0.295 4.945 4.640 0.018 0.000 0.228 444 D C -1.209 174.888 176.300 -0.337 0.000 1.074 444 D CA -2.326 51.562 54.000 -0.186 0.000 0.838 444 D CB 1.868 42.590 40.800 -0.131 0.000 1.067 444 D HN 0.021 nan 8.370 nan 0.000 0.511 445 P HA -0.048 nan 4.420 nan 0.000 0.230 445 P C 0.947 177.887 177.300 -0.599 0.000 1.158 445 P CA 0.382 62.912 63.100 -0.951 0.000 0.769 445 P CB 0.435 31.491 31.700 -1.073 0.000 0.807 446 R N 0.378 120.702 120.500 -0.294 0.000 2.237 446 R HA -0.045 4.305 4.340 0.018 0.000 0.219 446 R C 2.023 178.280 176.300 -0.072 0.000 1.080 446 R CA 0.850 56.906 56.100 -0.074 0.000 0.995 446 R CB -0.375 29.874 30.300 -0.085 0.000 0.875 446 R HN 0.376 nan 8.270 nan 0.000 0.462 447 E N -0.124 120.014 120.200 -0.103 0.000 2.347 447 E HA -0.169 4.192 4.350 0.018 0.000 0.196 447 E C 0.678 177.314 176.600 0.059 0.000 1.008 447 E CA 1.007 57.405 56.400 -0.004 0.000 0.852 447 E CB 0.184 29.910 29.700 0.043 0.000 0.783 447 E HN 0.618 nan 8.360 nan 0.000 0.505 448 Y N -1.715 118.583 120.300 -0.004 0.000 2.563 448 Y HA 0.426 4.987 4.550 0.018 0.000 0.250 448 Y C 0.004 175.884 175.900 -0.032 0.000 1.126 448 Y CA -0.579 57.501 58.100 -0.034 0.000 1.231 448 Y CB 0.380 38.849 38.460 0.016 0.000 1.288 448 Y HN -0.245 nan 8.280 nan 0.000 0.537 449 L N 2.062 123.196 121.223 -0.147 0.000 2.386 449 L HA 0.968 5.318 4.340 0.018 0.000 0.271 449 L C -0.448 176.405 176.870 -0.029 0.000 0.993 449 L CA -1.216 53.541 54.840 -0.138 0.000 0.819 449 L CB 2.082 44.008 42.059 -0.222 0.000 1.294 449 L HN 0.241 nan 8.230 nan 0.000 0.414 450 A N 1.609 124.337 122.820 -0.153 0.000 2.593 450 A HA 0.682 5.013 4.320 0.018 0.000 0.290 450 A C -0.704 176.791 177.584 -0.148 0.000 1.126 450 A CA -0.629 51.388 52.037 -0.034 0.000 0.695 450 A CB 1.301 20.295 19.000 -0.009 0.000 1.290 450 A HN 0.742 nan 8.150 nan 0.000 0.414 451 N N -0.720 117.983 118.700 0.005 0.000 2.708 451 N HA -0.138 4.612 4.740 0.018 0.000 0.255 451 N C -0.875 174.590 175.510 -0.074 0.000 1.046 451 N CA 1.023 54.062 53.050 -0.019 0.000 0.715 451 N CB -1.519 36.932 38.487 -0.060 0.000 0.895 451 N HN 0.555 nan 8.380 nan 0.000 0.545 452 F N 0.509 120.413 119.950 -0.077 0.000 2.529 452 F HA 0.275 4.813 4.527 0.020 0.000 0.365 452 F C 1.501 177.237 175.800 -0.106 0.000 1.102 452 F CA 0.074 58.006 58.000 -0.113 0.000 1.271 452 F CB 0.572 39.495 39.000 -0.129 0.000 1.120 452 F HN 0.062 nan 8.300 nan 0.000 0.579 453 I N 3.753 124.326 120.570 0.005 0.000 2.478 453 I HA 0.199 4.380 4.170 0.018 0.000 0.287 453 I C -0.398 175.694 176.117 -0.040 0.000 1.042 453 I CA -1.007 60.278 61.300 -0.026 0.000 1.067 453 I CB 1.925 39.883 38.000 -0.070 0.000 1.233 453 I HN 0.486 nan 8.210 nan 0.000 0.431 454 K N 6.710 127.098 120.400 -0.020 0.000 2.368 454 K HA 0.288 4.619 4.320 0.018 0.000 0.282 454 K C 0.745 177.328 176.600 -0.027 0.000 1.035 454 K CA -0.048 56.221 56.287 -0.029 0.000 0.973 454 K CB 0.788 33.275 32.500 -0.022 0.000 0.957 454 K HN 0.782 nan 8.250 nan 0.000 0.474 455 I N 0.202 120.755 120.570 -0.029 0.000 4.288 455 I HA 0.426 4.606 4.170 0.018 0.000 0.331 455 I C 0.549 176.680 176.117 0.023 0.000 1.322 455 I CA -0.379 60.921 61.300 0.001 0.000 1.149 455 I CB 0.904 38.906 38.000 0.003 0.000 1.112 455 I HN 0.704 nan 8.210 nan 0.000 0.403 456 G N 1.014 109.821 108.800 0.012 0.000 2.323 456 G HA2 0.363 4.334 3.960 0.018 0.000 0.291 456 G HA3 0.363 4.334 3.960 0.018 0.000 0.291 456 G C -2.031 172.876 174.900 0.011 0.000 1.278 456 G CA -0.496 44.615 45.100 0.020 0.000 0.860 456 G HN 0.233 nan 8.290 nan 0.000 0.504 457 E N -1.148 119.061 120.200 0.016 0.000 2.335 457 E HA 0.586 4.947 4.350 0.018 0.000 0.280 457 E C -0.279 176.330 176.600 0.016 0.000 0.918 457 E CA -0.399 56.009 56.400 0.013 0.000 0.765 457 E CB 1.845 31.552 29.700 0.011 0.000 1.218 457 E HN 1.101 nan 8.360 nan 0.000 0.425 458 G N 0.380 109.187 108.800 0.012 0.000 3.105 458 G HA2 0.298 4.269 3.960 0.018 0.000 0.277 458 G HA3 0.298 4.269 3.960 0.018 0.000 0.277 458 G C 0.622 175.524 174.900 0.004 0.000 1.375 458 G CA -0.013 45.090 45.100 0.005 0.000 0.962 458 G HN 0.533 nan 8.290 nan 0.000 0.541 459 S N -1.252 114.441 115.700 -0.012 0.000 2.400 459 S HA -0.160 4.320 4.470 0.018 0.000 0.232 459 S C 1.853 176.456 174.600 0.004 0.000 1.025 459 S CA 2.202 60.398 58.200 -0.006 0.000 0.993 459 S CB -0.688 62.490 63.200 -0.037 0.000 0.808 459 S HN 1.001 nan 8.310 nan 0.000 0.478 460 T N -1.475 113.078 114.554 -0.001 0.000 3.188 460 T HA 0.574 4.935 4.350 0.018 0.000 0.250 460 T C 0.856 175.585 174.700 0.049 0.000 1.077 460 T CA 0.048 62.168 62.100 0.032 0.000 0.967 460 T CB -0.266 68.621 68.868 0.032 0.000 1.006 460 T HN 1.133 nan 8.240 nan 0.000 0.552 461 G N 0.941 109.761 108.800 0.034 0.000 2.355 461 G HA2 0.149 4.120 3.960 0.018 0.000 0.619 461 G HA3 0.149 4.120 3.960 0.018 0.000 0.619 461 G C -1.010 173.896 174.900 0.011 0.000 1.337 461 G CA -1.114 44.003 45.100 0.029 0.000 0.993 461 G HN 0.394 nan 8.290 nan 0.000 0.599 462 I N 0.046 120.613 120.570 -0.006 0.000 2.648 462 I HA 0.285 4.465 4.170 0.018 0.000 0.284 462 I C 0.570 176.664 176.117 -0.038 0.000 1.153 462 I CA -0.248 61.037 61.300 -0.024 0.000 1.426 462 I CB 1.033 39.007 38.000 -0.043 0.000 1.381 462 I HN 0.272 nan 8.210 nan 0.000 0.571 463 V N 6.266 126.164 119.914 -0.027 0.000 2.384 463 V HA 0.296 4.426 4.120 0.018 0.000 0.287 463 V C -0.183 175.878 176.094 -0.056 0.000 1.020 463 V CA -0.450 61.834 62.300 -0.028 0.000 0.850 463 V CB 1.235 33.064 31.823 0.011 0.000 0.987 463 V HN 0.826 nan 8.190 nan 0.000 0.436 464 C N 4.694 123.945 119.300 -0.082 0.000 2.529 464 C HA 0.788 5.259 4.460 0.018 0.000 0.329 464 C C 0.347 175.224 174.990 -0.188 0.000 1.194 464 C CA -0.741 58.224 59.018 -0.089 0.000 1.779 464 C CB 1.516 29.268 27.740 0.021 0.000 2.322 464 C HN 0.793 nan 8.230 nan 0.000 0.500 465 I N -0.100 120.296 120.570 -0.290 0.000 2.498 465 I HA 1.004 5.184 4.170 0.018 0.000 0.301 465 I C 0.028 175.874 176.117 -0.452 0.000 0.984 465 I CA -0.440 60.584 61.300 -0.460 0.000 1.204 465 I CB 0.506 38.061 38.000 -0.742 0.000 1.362 465 I HN 1.178 nan 8.210 nan 0.000 0.471 466 A N 2.255 124.773 122.820 -0.503 0.000 2.594 466 A HA 0.865 5.195 4.320 0.018 0.000 0.291 466 A C -0.245 177.124 177.584 -0.358 0.000 1.105 466 A CA -0.637 51.015 52.037 -0.642 0.000 0.694 466 A CB 1.309 19.532 19.000 -1.296 0.000 1.291 466 A HN 1.048 nan 8.150 nan 0.000 0.410 467 T N 1.485 115.864 114.554 -0.292 0.000 2.795 467 T HA 0.429 4.790 4.350 0.018 0.000 0.282 467 T C -0.360 174.280 174.700 -0.099 0.000 0.980 467 T CA -0.323 61.690 62.100 -0.144 0.000 1.012 467 T CB 1.172 69.978 68.868 -0.103 0.000 0.936 467 T HN 0.580 nan 8.240 nan 0.000 0.457 468 E N 2.532 122.713 120.200 -0.030 0.000 2.259 468 E HA 0.135 4.495 4.350 0.018 0.000 0.281 468 E C 0.877 177.480 176.600 0.005 0.000 1.027 468 E CA -0.284 56.144 56.400 0.046 0.000 0.838 468 E CB 1.093 30.829 29.700 0.061 0.000 1.066 468 E HN 0.660 nan 8.360 nan 0.000 0.401 469 K N 4.266 124.655 120.400 -0.018 0.000 2.057 469 K HA -0.168 4.162 4.320 0.018 0.000 0.207 469 K C 1.431 177.905 176.600 -0.210 0.000 1.049 469 K CA 1.184 57.370 56.287 -0.168 0.000 0.931 469 K CB 0.035 32.346 32.500 -0.315 0.000 0.714 469 K HN 0.546 nan 8.250 nan 0.000 0.440 470 H N -0.898 118.175 119.070 0.005 0.000 2.448 470 H HA -0.008 4.558 4.556 0.017 0.000 0.292 470 H C 1.961 177.276 175.328 -0.022 0.000 1.035 470 H CA 1.785 57.822 56.048 -0.018 0.000 1.349 470 H CB 0.356 30.090 29.762 -0.045 0.000 1.425 470 H HN 0.473 nan 8.280 nan 0.000 0.539 471 T N -4.117 110.482 114.554 0.075 0.000 2.990 471 T HA 0.267 4.627 4.350 0.018 0.000 0.249 471 T C 1.781 176.491 174.700 0.016 0.000 1.039 471 T CA 0.722 62.843 62.100 0.035 0.000 1.036 471 T CB 0.456 69.334 68.868 0.016 0.000 0.994 471 T HN 0.398 nan 8.240 nan 0.000 0.489 472 G N 1.998 110.801 108.800 0.005 0.000 2.162 472 G HA2 -0.236 3.734 3.960 0.018 0.000 0.260 472 G HA3 -0.236 3.734 3.960 0.018 0.000 0.260 472 G C 0.071 174.974 174.900 0.005 0.000 0.976 472 G CA 0.139 45.237 45.100 -0.003 0.000 0.655 472 G HN 0.594 nan 8.290 nan 0.000 0.533 473 K N 0.735 121.142 120.400 0.011 0.000 2.237 473 K HA 0.292 4.622 4.320 0.018 0.000 0.270 473 K C 0.861 177.478 176.600 0.030 0.000 1.015 473 K CA -0.131 56.174 56.287 0.029 0.000 0.949 473 K CB 0.614 33.132 32.500 0.030 0.000 0.976 473 K HN 0.546 nan 8.250 nan 0.000 0.472 474 Q N 1.146 120.987 119.800 0.068 0.000 2.288 474 Q HA 0.284 4.634 4.340 0.018 0.000 0.254 474 Q C 0.120 176.193 176.000 0.123 0.000 0.932 474 Q CA -0.560 55.278 55.803 0.059 0.000 0.902 474 Q CB 1.247 30.058 28.738 0.121 0.000 1.203 474 Q HN 0.417 nan 8.270 nan 0.000 0.415 475 V N -1.709 118.229 119.914 0.041 0.000 3.126 475 V HA 0.958 5.088 4.120 0.018 0.000 0.314 475 V C -0.766 175.337 176.094 0.015 0.000 1.138 475 V CA -1.194 61.188 62.300 0.137 0.000 1.034 475 V CB 1.681 33.602 31.823 0.165 0.000 1.075 475 V HN 0.793 nan 8.190 nan 0.000 0.442 476 A N 1.204 124.096 122.820 0.119 0.000 2.325 476 A HA 0.879 5.210 4.320 0.018 0.000 0.333 476 A C -0.650 176.970 177.584 0.060 0.000 1.155 476 A CA -0.685 51.367 52.037 0.024 0.000 0.814 476 A CB 1.513 20.597 19.000 0.141 0.000 1.206 476 A HN 1.417 nan 8.150 nan 0.000 0.482 477 V N 2.844 122.753 119.914 -0.009 0.000 2.443 477 V HA 0.290 4.421 4.120 0.018 0.000 0.293 477 V C -0.190 175.875 176.094 -0.047 0.000 1.021 477 V CA -0.740 61.564 62.300 0.006 0.000 0.848 477 V CB 1.482 33.279 31.823 -0.043 0.000 0.998 477 V HN 0.900 nan 8.190 nan 0.000 0.424 478 K N 4.148 124.558 120.400 0.016 0.000 2.234 478 K HA 0.547 4.877 4.320 0.018 0.000 0.282 478 K C -0.572 176.009 176.600 -0.031 0.000 1.039 478 K CA -0.439 55.852 56.287 0.007 0.000 0.928 478 K CB 1.216 33.758 32.500 0.070 0.000 1.039 478 K HN 0.551 nan 8.250 nan 0.000 0.470 479 K N 2.811 123.158 120.400 -0.087 0.000 2.345 479 K HA 0.400 4.730 4.320 0.018 0.000 0.255 479 K C -0.999 175.631 176.600 0.049 0.000 0.934 479 K CA -0.902 55.333 56.287 -0.085 0.000 0.801 479 K CB 1.709 34.010 32.500 -0.332 0.000 1.137 479 K HN 0.280 nan 8.250 nan 0.000 0.424 480 M N 2.948 122.636 119.600 0.147 0.000 2.142 480 M HA 0.178 4.668 4.480 0.018 0.000 0.299 480 M C -1.330 175.042 176.300 0.120 0.000 0.960 480 M CA -0.747 54.623 55.300 0.117 0.000 0.920 480 M CB 1.318 33.995 32.600 0.129 0.000 1.541 480 M HN 0.457 nan 8.290 nan 0.000 0.429 481 D N 4.061 124.505 120.400 0.073 0.000 2.434 481 D HA 0.033 4.684 4.640 0.018 0.000 0.252 481 D C 0.631 176.937 176.300 0.010 0.000 1.185 481 D CA 0.424 54.450 54.000 0.043 0.000 0.886 481 D CB 0.699 41.511 40.800 0.020 0.000 1.148 481 D HN 0.839 nan 8.370 nan 0.000 0.483 482 L N 3.571 124.790 121.223 -0.006 0.000 2.551 482 L HA -0.045 4.306 4.340 0.018 0.000 0.228 482 L C 2.181 178.980 176.870 -0.118 0.000 1.153 482 L CA 0.083 54.890 54.840 -0.054 0.000 0.851 482 L CB -0.291 41.765 42.059 -0.005 0.000 0.959 482 L HN 0.303 nan 8.230 nan 0.000 0.451 483 R N 1.859 122.292 120.500 -0.111 0.000 2.152 483 R HA -0.107 4.244 4.340 0.018 0.000 0.232 483 R C 0.575 176.873 176.300 -0.002 0.000 1.117 483 R CA 1.201 57.249 56.100 -0.086 0.000 0.981 483 R CB -0.198 30.064 30.300 -0.064 0.000 0.870 483 R HN 0.169 nan 8.270 nan 0.000 0.451 484 K N 1.344 121.729 120.400 -0.025 0.000 2.150 484 K HA 0.048 4.378 4.320 0.018 0.000 0.261 484 K C 0.470 177.038 176.600 -0.054 0.000 1.127 484 K CA -0.156 56.121 56.287 -0.016 0.000 0.989 484 K CB 0.807 33.304 32.500 -0.005 0.000 1.475 484 K HN 0.207 nan 8.250 nan 0.000 0.391 485 Q N 0.999 120.773 119.800 -0.044 0.000 2.079 485 Q HA -0.197 4.154 4.340 0.018 0.000 0.200 485 Q C 1.606 177.550 176.000 -0.093 0.000 0.974 485 Q CA 1.619 57.354 55.803 -0.113 0.000 0.840 485 Q CB 0.118 28.810 28.738 -0.075 0.000 0.898 485 Q HN 0.498 nan 8.270 nan 0.000 0.430 486 Q N 0.164 119.949 119.800 -0.024 0.000 2.050 486 Q HA -0.131 4.219 4.340 0.018 0.000 0.202 486 Q C 2.086 178.110 176.000 0.039 0.000 0.980 486 Q CA 1.272 57.087 55.803 0.019 0.000 0.840 486 Q CB -0.053 28.709 28.738 0.039 0.000 0.898 486 Q HN 0.278 nan 8.270 nan 0.000 0.424 487 R N 0.407 120.923 120.500 0.026 0.000 2.119 487 R HA -0.046 4.305 4.340 0.018 0.000 0.222 487 R C 2.362 178.692 176.300 0.051 0.000 1.088 487 R CA 1.022 57.151 56.100 0.048 0.000 0.984 487 R CB -0.142 30.181 30.300 0.038 0.000 0.884 487 R HN 0.257 nan 8.270 nan 0.000 0.447 488 R N 0.954 121.443 120.500 -0.018 0.000 2.120 488 R HA -0.076 4.275 4.340 0.018 0.000 0.234 488 R C 1.238 177.624 176.300 0.143 0.000 1.123 488 R CA 1.246 57.336 56.100 -0.016 0.000 0.975 488 R CB -0.249 29.859 30.300 -0.319 0.000 0.866 488 R HN 0.126 nan 8.270 nan 0.000 0.446 489 E N 1.345 121.603 120.200 0.097 0.000 2.150 489 E HA -0.097 4.264 4.350 0.018 0.000 0.193 489 E C 2.201 178.974 176.600 0.289 0.000 0.985 489 E CA 0.974 57.547 56.400 0.288 0.000 0.814 489 E CB -0.092 29.728 29.700 0.199 0.000 0.752 489 E HN 0.455 nan 8.360 nan 0.000 0.466 490 L N 0.198 121.546 121.223 0.208 0.000 2.027 490 L HA -0.177 4.174 4.340 0.018 0.000 0.206 490 L C 2.589 179.564 176.870 0.175 0.000 1.074 490 L CA 0.615 55.562 54.840 0.179 0.000 0.745 490 L CB -0.503 41.624 42.059 0.114 0.000 0.898 490 L HN 0.140 nan 8.230 nan 0.000 0.433 491 L N -0.631 120.708 121.223 0.194 0.000 2.046 491 L HA -0.226 4.124 4.340 0.018 0.000 0.208 491 L C 2.372 179.415 176.870 0.289 0.000 1.077 491 L CA 1.691 56.656 54.840 0.208 0.000 0.747 491 L CB -0.698 41.486 42.059 0.207 0.000 0.896 491 L HN 0.074 nan 8.230 nan 0.000 0.432 492 F N 0.559 120.631 119.950 0.202 0.000 2.171 492 F HA -0.229 4.315 4.527 0.028 0.000 0.300 492 F C 2.385 178.259 175.800 0.124 0.000 1.090 492 F CA 1.740 59.850 58.000 0.184 0.000 1.293 492 F CB -0.703 38.468 39.000 0.285 0.000 1.013 492 F HN 0.367 nan 8.300 nan 0.000 0.486 493 N N 0.481 119.246 118.700 0.109 0.000 2.120 493 N HA -0.252 4.499 4.740 0.018 0.000 0.188 493 N C 1.963 177.464 175.510 -0.015 0.000 1.024 493 N CA 1.728 54.776 53.050 -0.003 0.000 0.852 493 N CB -0.410 38.139 38.487 0.104 0.000 1.003 493 N HN 0.527 nan 8.380 nan 0.000 0.424 494 E N -0.520 119.713 120.200 0.055 0.000 2.058 494 E HA -0.165 4.196 4.350 0.018 0.000 0.194 494 E C 1.748 178.333 176.600 -0.026 0.000 0.997 494 E CA 1.448 57.881 56.400 0.054 0.000 0.801 494 E CB -0.036 29.726 29.700 0.103 0.000 0.746 494 E HN 0.205 nan 8.360 nan 0.000 0.450 495 V N 0.371 120.270 119.914 -0.025 0.000 2.261 495 V HA -0.254 3.877 4.120 0.018 0.000 0.246 495 V C 2.440 178.431 176.094 -0.171 0.000 1.047 495 V CA 1.612 63.877 62.300 -0.059 0.000 1.015 495 V CB -0.426 31.422 31.823 0.043 0.000 0.642 495 V HN 0.228 nan 8.190 nan 0.000 0.446 496 V N -0.164 119.555 119.914 -0.325 0.000 2.343 496 V HA -0.223 3.908 4.120 0.018 0.000 0.247 496 V C 2.245 178.216 176.094 -0.206 0.000 1.051 496 V CA 1.779 63.868 62.300 -0.351 0.000 1.036 496 V CB -0.461 31.033 31.823 -0.548 0.000 0.654 496 V HN 0.391 nan 8.190 nan 0.000 0.451 497 I N -1.044 119.445 120.570 -0.136 0.000 2.400 497 I HA -0.041 4.140 4.170 0.018 0.000 0.248 497 I C 2.027 178.115 176.117 -0.049 0.000 1.109 497 I CA 1.472 62.746 61.300 -0.043 0.000 1.425 497 I CB -0.691 37.334 38.000 0.042 0.000 1.094 497 I HN 0.297 nan 8.210 nan 0.000 0.425 498 M N 0.461 119.997 119.600 -0.106 0.000 2.428 498 M HA 0.091 4.582 4.480 0.018 0.000 0.239 498 M C 2.075 178.220 176.300 -0.259 0.000 1.121 498 M CA 0.262 55.469 55.300 -0.155 0.000 1.019 498 M CB -0.649 31.755 32.600 -0.327 0.000 1.485 498 M HN 0.298 nan 8.290 nan 0.000 0.484 499 R N 0.229 120.586 120.500 -0.238 0.000 2.127 499 R HA -0.125 4.225 4.340 0.018 0.000 0.238 499 R C 0.048 176.193 176.300 -0.257 0.000 1.134 499 R CA 1.510 57.493 56.100 -0.195 0.000 0.975 499 R CB -0.438 29.783 30.300 -0.132 0.000 0.865 499 R HN 0.221 nan 8.270 nan 0.000 0.447 500 D N -0.606 119.548 120.400 -0.409 0.000 2.462 500 D HA 0.123 4.774 4.640 0.018 0.000 0.221 500 D C -0.823 175.177 176.300 -0.500 0.000 1.173 500 D CA 0.007 53.790 54.000 -0.361 0.000 0.831 500 D CB 0.283 40.913 40.800 -0.283 0.000 1.001 500 D HN 0.122 nan 8.370 nan 0.000 0.499 501 Y N 0.728 120.777 120.300 -0.418 0.000 2.360 501 Y HA 0.391 4.952 4.550 0.018 0.000 0.337 501 Y C 0.669 176.266 175.900 -0.506 0.000 1.039 501 Y CA -0.554 57.410 58.100 -0.226 0.000 1.109 501 Y CB 1.078 39.478 38.460 -0.099 0.000 1.201 501 Y HN -0.065 nan 8.280 nan 0.000 0.458 502 H N 2.531 121.815 119.070 0.356 0.000 2.954 502 H HA 0.396 4.962 4.556 0.017 0.000 0.361 502 H C -1.361 173.924 175.328 -0.071 0.000 1.122 502 H CA -0.636 55.474 56.048 0.105 0.000 1.217 502 H CB 2.623 32.409 29.762 0.040 0.000 1.776 502 H HN 0.737 nan 8.280 nan 0.000 0.533 503 H N 1.523 120.546 119.070 -0.079 0.000 3.094 503 H HA 0.034 4.601 4.556 0.017 0.000 0.346 503 H C -0.304 174.972 175.328 -0.086 0.000 1.238 503 H CA -0.381 55.526 56.048 -0.236 0.000 1.209 503 H CB 2.011 31.568 29.762 -0.342 0.000 1.911 503 H HN 0.576 nan 8.280 nan 0.000 0.540 504 D N 1.863 121.967 120.400 -0.494 0.000 2.182 504 D HA -0.126 4.525 4.640 0.018 0.000 0.201 504 D C 0.411 176.721 176.300 0.016 0.000 0.986 504 D CA 1.393 55.264 54.000 -0.214 0.000 0.847 504 D CB 0.136 40.764 40.800 -0.288 0.000 0.942 504 D HN 0.492 nan 8.370 nan 0.000 0.467 505 N N -0.782 118.086 118.700 0.279 0.000 2.273 505 N HA 0.144 4.895 4.740 0.018 0.000 0.231 505 N C -1.051 174.597 175.510 0.231 0.000 1.134 505 N CA -0.113 53.087 53.050 0.250 0.000 0.856 505 N CB 1.471 40.103 38.487 0.243 0.000 1.068 505 N HN -0.144 nan 8.380 nan 0.000 0.510 506 V N 1.008 121.063 119.914 0.235 0.000 2.588 506 V HA 0.286 4.417 4.120 0.018 0.000 0.304 506 V C 0.266 176.441 176.094 0.134 0.000 1.042 506 V CA -1.050 61.380 62.300 0.216 0.000 0.877 506 V CB 2.146 34.098 31.823 0.214 0.000 0.996 506 V HN -0.136 nan 8.190 nan 0.000 0.425 507 V N 3.937 123.936 119.914 0.141 0.000 2.617 507 V HA -0.005 4.125 4.120 0.018 0.000 0.304 507 V C 0.379 176.468 176.094 -0.009 0.000 1.040 507 V CA 0.214 62.558 62.300 0.073 0.000 1.149 507 V CB 0.279 32.164 31.823 0.104 0.000 0.914 507 V HN 0.814 nan 8.190 nan 0.000 0.487 508 D N 4.849 125.205 120.400 -0.073 0.000 2.383 508 D HA 0.242 4.893 4.640 0.018 0.000 0.252 508 D C -0.014 176.051 176.300 -0.392 0.000 1.166 508 D CA 0.257 54.134 54.000 -0.205 0.000 0.879 508 D CB 1.069 41.701 40.800 -0.280 0.000 1.164 508 D HN 0.488 nan 8.370 nan 0.000 0.462 509 M N 3.507 122.934 119.600 -0.287 0.000 2.205 509 M HA 0.166 4.657 4.480 0.018 0.000 0.344 509 M C -0.459 175.726 176.300 -0.191 0.000 1.085 509 M CA -0.518 54.638 55.300 -0.239 0.000 1.001 509 M CB 1.038 33.575 32.600 -0.104 0.000 1.626 509 M HN 0.316 nan 8.290 nan 0.000 0.442 510 Y N 1.606 121.991 120.300 0.141 0.000 2.266 510 Y HA 0.363 4.923 4.550 0.017 0.000 0.294 510 Y C 1.188 177.159 175.900 0.117 0.000 1.127 510 Y CA 0.011 58.195 58.100 0.140 0.000 1.140 510 Y CB 0.237 38.796 38.460 0.166 0.000 1.071 510 Y HN 0.687 nan 8.280 nan 0.000 0.525 511 S N -1.159 114.722 115.700 0.301 0.000 2.578 511 S HA 0.586 5.066 4.470 0.018 0.000 0.272 511 S C -1.348 173.276 174.600 0.040 0.000 1.145 511 S CA -0.512 57.754 58.200 0.109 0.000 0.835 511 S CB 0.861 64.132 63.200 0.118 0.000 1.104 511 S HN 0.225 nan 8.310 nan 0.000 0.458 512 S N 1.641 117.203 115.700 -0.229 0.000 2.570 512 S HA 0.911 5.391 4.470 0.018 0.000 0.286 512 S C -1.805 172.535 174.600 -0.433 0.000 1.099 512 S CA -0.529 57.610 58.200 -0.102 0.000 0.913 512 S CB 1.285 64.517 63.200 0.053 0.000 1.085 512 S HN 0.671 nan 8.310 nan 0.000 0.480 513 Y N 0.006 120.410 120.300 0.174 0.000 2.571 513 Y HA 0.603 5.161 4.550 0.015 0.000 0.341 513 Y C -0.970 174.939 175.900 0.014 0.000 1.076 513 Y CA -1.163 56.983 58.100 0.077 0.000 1.029 513 Y CB 1.608 40.089 38.460 0.035 0.000 1.308 513 Y HN 0.725 nan 8.280 nan 0.000 0.461 514 L N 3.254 124.540 121.223 0.104 0.000 2.262 514 L HA 0.681 5.032 4.340 0.018 0.000 0.288 514 L C -1.250 175.544 176.870 -0.126 0.000 1.035 514 L CA -0.543 54.294 54.840 -0.004 0.000 0.820 514 L CB 0.698 42.750 42.059 -0.012 0.000 1.204 514 L HN 0.455 nan 8.230 nan 0.000 0.424 515 V N 7.145 126.884 119.914 -0.292 0.000 2.284 515 V HA 0.675 4.805 4.120 0.018 0.000 0.274 515 V C 1.044 176.960 176.094 -0.297 0.000 1.023 515 V CA 0.215 62.221 62.300 -0.489 0.000 0.808 515 V CB -0.065 31.032 31.823 -1.210 0.000 1.035 515 V HN 1.097 nan 8.190 nan 0.000 0.445 516 G N 5.166 113.854 108.800 -0.187 0.000 2.620 516 G HA2 -0.335 3.636 3.960 0.018 0.000 0.315 516 G HA3 -0.335 3.636 3.960 0.018 0.000 0.315 516 G C 0.498 175.356 174.900 -0.070 0.000 1.179 516 G CA 0.664 45.697 45.100 -0.111 0.000 0.971 516 G HN 0.886 nan 8.290 nan 0.000 0.544 517 D N 1.947 122.319 120.400 -0.046 0.000 2.388 517 D HA 0.306 4.957 4.640 0.018 0.000 0.221 517 D C 0.481 176.793 176.300 0.020 0.000 1.133 517 D CA 0.450 54.436 54.000 -0.023 0.000 0.831 517 D CB 0.228 41.007 40.800 -0.035 0.000 0.962 517 D HN 0.694 nan 8.370 nan 0.000 0.502 518 E N 0.059 120.285 120.200 0.042 0.000 2.288 518 E HA 0.415 4.776 4.350 0.018 0.000 0.268 518 E C -1.232 175.475 176.600 0.178 0.000 0.885 518 E CA -1.263 55.230 56.400 0.156 0.000 0.767 518 E CB 2.589 32.483 29.700 0.324 0.000 1.220 518 E HN -0.019 nan 8.360 nan 0.000 0.427 519 L N 2.648 124.034 121.223 0.271 0.000 2.275 519 L HA 0.435 4.785 4.340 0.018 0.000 0.288 519 L C -1.685 175.496 176.870 0.518 0.000 1.046 519 L CA -0.274 54.749 54.840 0.306 0.000 0.805 519 L CB 0.184 42.407 42.059 0.274 0.000 1.193 519 L HN 0.448 nan 8.230 nan 0.000 0.426 520 W N 5.025 126.425 121.300 0.167 0.000 2.573 520 W HA 0.665 5.338 4.660 0.021 0.000 0.326 520 W C -0.940 175.726 176.519 0.245 0.000 1.049 520 W CA -0.968 56.493 57.345 0.194 0.000 1.220 520 W CB 1.812 31.392 29.460 0.200 0.000 1.373 520 W HN 0.218 nan 8.180 nan 0.000 0.507 521 V N 4.222 124.372 119.914 0.393 0.000 2.443 521 V HA 0.377 4.507 4.120 0.018 0.000 0.293 521 V C -0.394 175.879 176.094 0.299 0.000 1.021 521 V CA -1.143 61.345 62.300 0.313 0.000 0.848 521 V CB 1.415 33.368 31.823 0.216 0.000 0.998 521 V HN 0.220 nan 8.190 nan 0.000 0.424 522 V N 6.561 126.702 119.914 0.379 0.000 2.432 522 V HA 0.565 4.695 4.120 0.018 0.000 0.275 522 V C 0.140 176.464 176.094 0.382 0.000 1.043 522 V CA -0.020 62.526 62.300 0.409 0.000 0.925 522 V CB 1.182 33.337 31.823 0.554 0.000 0.985 522 V HN 0.848 nan 8.190 nan 0.000 0.466 523 M N 2.223 122.015 119.600 0.320 0.000 2.664 523 M HA 0.457 4.948 4.480 0.018 0.000 0.279 523 M C -0.277 176.175 176.300 0.253 0.000 1.275 523 M CA -0.702 54.675 55.300 0.129 0.000 0.829 523 M CB 2.441 35.087 32.600 0.076 0.000 1.727 523 M HN 0.642 nan 8.290 nan 0.000 0.459 524 E N 1.145 121.385 120.200 0.066 0.000 2.452 524 E HA 0.020 4.380 4.350 0.018 0.000 0.261 524 E C -1.587 175.175 176.600 0.270 0.000 0.987 524 E CA 0.042 56.576 56.400 0.223 0.000 0.926 524 E CB 0.667 30.410 29.700 0.071 0.000 0.934 524 E HN 0.389 nan 8.360 nan 0.000 0.452 525 F N 5.870 125.888 119.950 0.113 0.000 2.391 525 F HA 0.312 4.849 4.527 0.018 0.000 0.359 525 F C -1.273 174.558 175.800 0.051 0.000 1.122 525 F CA -1.048 56.992 58.000 0.067 0.000 1.120 525 F CB 0.345 39.376 39.000 0.052 0.000 1.142 525 F HN 0.326 nan 8.300 nan 0.000 0.483 526 L N 7.073 128.160 121.223 -0.226 0.000 2.264 526 L HA 0.313 4.664 4.340 0.018 0.000 0.287 526 L C 0.933 177.427 176.870 -0.627 0.000 1.039 526 L CA 0.235 54.868 54.840 -0.345 0.000 0.829 526 L CB 1.307 43.299 42.059 -0.111 0.000 1.211 526 L HN 0.616 nan 8.230 nan 0.000 0.427 527 E N 1.830 121.582 120.200 -0.747 0.000 2.371 527 E HA -0.015 4.345 4.350 0.018 0.000 0.194 527 E C 1.762 178.201 176.600 -0.268 0.000 1.012 527 E CA 0.640 56.621 56.400 -0.698 0.000 0.860 527 E CB 0.209 29.593 29.700 -0.527 0.000 0.811 527 E HN 0.875 nan 8.360 nan 0.000 0.502 528 G N 0.768 109.449 108.800 -0.199 0.000 2.920 528 G HA2 0.261 4.231 3.960 0.018 0.000 0.208 528 G HA3 0.261 4.231 3.960 0.018 0.000 0.208 528 G C 0.819 175.669 174.900 -0.083 0.000 1.159 528 G CA 0.177 45.208 45.100 -0.116 0.000 0.784 528 G HN 0.430 nan 8.290 nan 0.000 0.535 529 G N -0.645 108.111 108.800 -0.073 0.000 2.642 529 G HA2 0.304 4.274 3.960 0.018 0.000 0.231 529 G HA3 0.304 4.274 3.960 0.018 0.000 0.231 529 G C 0.173 175.056 174.900 -0.028 0.000 1.338 529 G CA -0.203 44.879 45.100 -0.030 0.000 0.883 529 G HN 1.347 nan 8.290 nan 0.000 0.570 530 A N -1.304 121.505 122.820 -0.019 0.000 2.295 530 A HA 0.768 5.098 4.320 0.018 0.000 0.318 530 A C 1.330 178.898 177.584 -0.027 0.000 1.134 530 A CA 0.445 52.469 52.037 -0.022 0.000 0.827 530 A CB 1.422 20.412 19.000 -0.017 0.000 1.136 530 A HN 2.013 nan 8.150 nan 0.000 0.493 531 L N 1.694 122.899 121.223 -0.030 0.000 2.191 531 L HA -0.082 4.269 4.340 0.018 0.000 0.212 531 L C 2.253 179.114 176.870 -0.016 0.000 1.103 531 L CA 2.768 57.593 54.840 -0.025 0.000 0.769 531 L CB -0.735 41.307 42.059 -0.027 0.000 0.908 531 L HN 0.837 nan 8.230 nan 0.000 0.438 532 T N -0.974 113.569 114.554 -0.018 0.000 2.699 532 T HA -0.255 4.106 4.350 0.018 0.000 0.268 532 T C 1.527 176.232 174.700 0.009 0.000 1.036 532 T CA 1.693 63.790 62.100 -0.003 0.000 1.147 532 T CB -0.448 68.418 68.868 -0.004 0.000 0.862 532 T HN 0.463 nan 8.240 nan 0.000 0.446 533 D N 0.481 120.880 120.400 -0.002 0.000 2.218 533 D HA -0.022 4.629 4.640 0.018 0.000 0.204 533 D C 1.858 178.160 176.300 0.004 0.000 0.976 533 D CA 0.676 54.672 54.000 -0.006 0.000 0.853 533 D CB -0.250 40.529 40.800 -0.036 0.000 0.939 533 D HN 0.419 nan 8.370 nan 0.000 0.481 534 I N -0.197 120.376 120.570 0.004 0.000 2.235 534 I HA -0.154 4.026 4.170 0.018 0.000 0.241 534 I C 2.477 178.628 176.117 0.056 0.000 1.085 534 I CA 0.779 62.096 61.300 0.029 0.000 1.378 534 I CB -0.298 37.705 38.000 0.005 0.000 1.076 534 I HN 0.020 nan 8.210 nan 0.000 0.415 535 V N -1.123 118.808 119.914 0.028 0.000 2.626 535 V HA -0.169 3.962 4.120 0.018 0.000 0.252 535 V C 2.217 178.322 176.094 0.017 0.000 1.067 535 V CA 2.090 64.399 62.300 0.014 0.000 1.081 535 V CB -1.654 30.169 31.823 0.001 0.000 0.686 535 V HN 0.598 nan 8.190 nan 0.000 0.468 536 T N -4.036 110.541 114.554 0.039 0.000 3.129 536 T HA 0.049 4.409 4.350 0.018 0.000 0.251 536 T C 1.658 176.410 174.700 0.086 0.000 1.117 536 T CA 1.024 63.152 62.100 0.047 0.000 1.034 536 T CB -0.634 68.267 68.868 0.055 0.000 0.968 536 T HN 0.748 nan 8.240 nan 0.000 0.526 537 H N -0.225 118.836 119.070 -0.014 0.000 2.506 537 H HA 0.287 4.854 4.556 0.018 0.000 0.289 537 H C 0.105 175.423 175.328 -0.017 0.000 1.009 537 H CA 0.813 56.852 56.048 -0.015 0.000 1.303 537 H CB 1.186 30.936 29.762 -0.021 0.000 1.453 537 H HN 0.399 nan 8.280 nan 0.000 0.526 538 T N -0.376 114.168 114.554 -0.017 0.000 2.802 538 T HA 0.265 4.625 4.350 0.018 0.000 0.311 538 T C -1.526 173.158 174.700 -0.028 0.000 1.405 538 T CA -0.784 61.278 62.100 -0.063 0.000 1.016 538 T CB 2.002 70.857 68.868 -0.021 0.000 1.352 538 T HN 0.270 nan 8.240 nan 0.000 0.498 539 R N 3.148 123.624 120.500 -0.040 0.000 2.202 539 R HA 0.515 4.865 4.340 0.018 0.000 0.334 539 R C 0.207 176.494 176.300 -0.022 0.000 1.036 539 R CA -0.427 55.652 56.100 -0.036 0.000 0.878 539 R CB 0.289 30.558 30.300 -0.053 0.000 1.067 539 R HN 0.640 nan 8.270 nan 0.000 0.457 540 M N 3.459 123.052 119.600 -0.011 0.000 2.250 540 M HA -0.009 4.481 4.480 0.018 0.000 0.325 540 M C 0.588 176.886 176.300 -0.004 0.000 1.084 540 M CA 0.091 55.389 55.300 -0.003 0.000 1.161 540 M CB 0.272 32.874 32.600 0.004 0.000 1.481 540 M HN 0.688 nan 8.290 nan 0.000 0.449 541 N N 1.036 119.735 118.700 -0.003 0.000 2.379 541 N HA 0.075 4.825 4.740 0.018 0.000 0.260 541 N C 0.005 175.527 175.510 0.020 0.000 1.254 541 N CA -0.309 52.741 53.050 0.000 0.000 0.958 541 N CB 0.390 38.872 38.487 -0.008 0.000 1.208 541 N HN 0.635 nan 8.380 nan 0.000 0.532 542 E N -0.914 119.308 120.200 0.038 0.000 2.208 542 E HA -0.195 4.166 4.350 0.018 0.000 0.193 542 E C 1.121 177.719 176.600 -0.004 0.000 0.988 542 E CA 0.623 57.085 56.400 0.104 0.000 0.828 542 E CB -0.045 29.763 29.700 0.180 0.000 0.763 542 E HN 0.810 nan 8.360 nan 0.000 0.478 543 E N 1.440 121.609 120.200 -0.052 0.000 2.058 543 E HA -0.275 4.085 4.350 0.018 0.000 0.194 543 E C 1.997 178.539 176.600 -0.096 0.000 0.997 543 E CA 1.381 57.717 56.400 -0.108 0.000 0.801 543 E CB 0.103 29.757 29.700 -0.076 0.000 0.746 543 E HN 0.264 nan 8.360 nan 0.000 0.450 544 Q N 0.116 119.888 119.800 -0.046 0.000 2.079 544 Q HA -0.128 4.223 4.340 0.018 0.000 0.200 544 Q C 2.384 178.376 176.000 -0.013 0.000 0.974 544 Q CA 1.534 57.318 55.803 -0.031 0.000 0.840 544 Q CB -0.087 28.642 28.738 -0.016 0.000 0.898 544 Q HN 0.409 nan 8.270 nan 0.000 0.430 545 I N 0.741 121.328 120.570 0.028 0.000 2.163 545 I HA -0.302 3.878 4.170 0.018 0.000 0.243 545 I C 2.432 178.605 176.117 0.092 0.000 1.085 545 I CA 1.057 62.417 61.300 0.100 0.000 1.347 545 I CB -0.451 37.659 38.000 0.183 0.000 1.044 545 I HN 0.179 nan 8.210 nan 0.000 0.408 546 A N 0.288 123.051 122.820 -0.095 0.000 1.940 546 A HA -0.206 4.125 4.320 0.018 0.000 0.219 546 A C 2.372 179.824 177.584 -0.219 0.000 1.176 546 A CA 2.448 54.216 52.037 -0.449 0.000 0.631 546 A CB -1.062 17.358 19.000 -0.968 0.000 0.814 546 A HN 0.413 nan 8.150 nan 0.000 0.446 547 T N -0.451 114.018 114.554 -0.142 0.000 2.777 547 T HA -0.101 4.260 4.350 0.018 0.000 0.266 547 T C 1.887 176.565 174.700 -0.037 0.000 1.040 547 T CA 1.508 63.557 62.100 -0.086 0.000 1.141 547 T CB -0.412 68.414 68.868 -0.070 0.000 0.868 547 T HN 0.162 nan 8.240 nan 0.000 0.444 548 V N 0.987 120.893 119.914 -0.014 0.000 2.295 548 V HA -0.212 3.918 4.120 0.018 0.000 0.246 548 V C 2.858 178.974 176.094 0.037 0.000 1.049 548 V CA 1.448 63.755 62.300 0.011 0.000 1.024 548 V CB -0.796 31.039 31.823 0.020 0.000 0.648 548 V HN 0.597 nan 8.190 nan 0.000 0.447 549 C N -0.478 118.865 119.300 0.072 0.000 2.429 549 C HA -0.135 4.335 4.460 0.018 0.000 0.277 549 C C 2.666 177.721 174.990 0.109 0.000 1.262 549 C CA 1.148 60.253 59.018 0.144 0.000 1.733 549 C CB -1.076 26.830 27.740 0.277 0.000 2.010 549 C HN 0.628 nan 8.230 nan 0.000 0.483 550 L N 1.288 122.533 121.223 0.038 0.000 2.046 550 L HA -0.096 4.254 4.340 0.018 0.000 0.208 550 L C 2.496 179.393 176.870 0.044 0.000 1.077 550 L CA 2.109 56.968 54.840 0.031 0.000 0.747 550 L CB -0.853 41.191 42.059 -0.026 0.000 0.896 550 L HN 0.231 nan 8.230 nan 0.000 0.432 551 S N -0.956 114.763 115.700 0.032 0.000 2.356 551 S HA -0.160 4.321 4.470 0.018 0.000 0.223 551 S C 1.951 176.577 174.600 0.043 0.000 1.032 551 S CA 1.517 59.743 58.200 0.044 0.000 1.005 551 S CB -0.543 62.674 63.200 0.028 0.000 0.867 551 S HN 0.354 nan 8.310 nan 0.000 0.449 552 V N 2.047 121.977 119.914 0.026 0.000 2.358 552 V HA -0.116 4.015 4.120 0.018 0.000 0.246 552 V C 2.158 178.240 176.094 -0.020 0.000 1.047 552 V CA 1.404 63.700 62.300 -0.007 0.000 1.035 552 V CB -0.732 31.080 31.823 -0.018 0.000 0.658 552 V HN 0.389 nan 8.190 nan 0.000 0.452 553 L N -0.674 120.563 121.223 0.024 0.000 2.141 553 L HA -0.143 4.208 4.340 0.018 0.000 0.209 553 L C 2.768 179.636 176.870 -0.004 0.000 1.094 553 L CA 1.445 56.297 54.840 0.021 0.000 0.763 553 L CB -0.509 41.609 42.059 0.099 0.000 0.908 553 L HN 0.239 nan 8.230 nan 0.000 0.437 554 R N -0.225 120.290 120.500 0.025 0.000 2.073 554 R HA -0.140 4.211 4.340 0.018 0.000 0.234 554 R C 2.460 178.656 176.300 -0.173 0.000 1.134 554 R CA 1.355 57.481 56.100 0.043 0.000 0.952 554 R CB -0.505 29.900 30.300 0.175 0.000 0.850 554 R HN 0.351 nan 8.270 nan 0.000 0.433 555 A N 1.290 123.967 122.820 -0.239 0.000 1.877 555 A HA -0.141 4.190 4.320 0.018 0.000 0.216 555 A C 2.190 179.620 177.584 -0.256 0.000 1.186 555 A CA 1.228 53.024 52.037 -0.401 0.000 0.620 555 A CB -0.596 18.337 19.000 -0.112 0.000 0.822 555 A HN 0.179 nan 8.150 nan 0.000 0.443 556 L N -0.755 120.323 121.223 -0.241 0.000 2.093 556 L HA -0.142 4.209 4.340 0.018 0.000 0.208 556 L C 2.912 179.488 176.870 -0.491 0.000 1.085 556 L CA 1.395 55.955 54.840 -0.467 0.000 0.755 556 L CB -0.479 41.297 42.059 -0.472 0.000 0.904 556 L HN 0.519 nan 8.230 nan 0.000 0.435 557 S N -0.608 114.969 115.700 -0.206 0.000 2.359 557 S HA -0.273 4.207 4.470 0.018 0.000 0.224 557 S C 2.075 176.663 174.600 -0.021 0.000 1.035 557 S CA 1.444 59.607 58.200 -0.062 0.000 1.018 557 S CB -0.359 62.854 63.200 0.022 0.000 0.876 557 S HN 0.490 nan 8.310 nan 0.000 0.448 558 Y N 1.872 122.069 120.300 -0.171 0.000 2.114 558 Y HA -0.051 4.509 4.550 0.017 0.000 0.284 558 Y C 1.925 177.733 175.900 -0.152 0.000 1.143 558 Y CA 1.838 59.859 58.100 -0.131 0.000 1.135 558 Y CB -0.649 37.697 38.460 -0.190 0.000 0.980 558 Y HN 0.263 nan 8.280 nan 0.000 0.499 559 L N -0.659 120.347 121.223 -0.361 0.000 2.046 559 L HA -0.261 4.090 4.340 0.018 0.000 0.208 559 L C 2.499 179.231 176.870 -0.230 0.000 1.077 559 L CA 1.863 56.440 54.840 -0.438 0.000 0.747 559 L CB -0.851 41.116 42.059 -0.153 0.000 0.896 559 L HN 0.366 nan 8.230 nan 0.000 0.432 560 H N -0.620 118.354 119.070 -0.159 0.000 2.387 560 H HA -0.115 4.451 4.556 0.017 0.000 0.299 560 H C 1.931 177.186 175.328 -0.120 0.000 1.090 560 H CA 0.888 56.876 56.048 -0.099 0.000 1.332 560 H CB 0.112 29.853 29.762 -0.036 0.000 1.386 560 H HN 0.348 nan 8.280 nan 0.000 0.516 561 N N 0.577 119.265 118.700 -0.019 0.000 2.289 561 N HA -0.112 4.638 4.740 0.018 0.000 0.184 561 N C 1.411 176.851 175.510 -0.117 0.000 1.016 561 N CA 0.854 53.875 53.050 -0.049 0.000 0.872 561 N CB 0.021 38.492 38.487 -0.026 0.000 0.973 561 N HN 0.461 nan 8.380 nan 0.000 0.433 562 Q N -0.606 119.033 119.800 -0.270 0.000 2.403 562 Q HA 0.205 4.556 4.340 0.018 0.000 0.203 562 Q C 0.948 176.834 176.000 -0.189 0.000 0.932 562 Q CA 0.278 55.898 55.803 -0.306 0.000 0.945 562 Q CB 0.068 28.346 28.738 -0.767 0.000 1.045 562 Q HN 0.385 nan 8.270 nan 0.000 0.511 563 G N 0.264 108.987 108.800 -0.128 0.000 2.136 563 G HA2 -0.234 3.737 3.960 0.018 0.000 0.242 563 G HA3 -0.234 3.737 3.960 0.018 0.000 0.242 563 G C -0.028 174.845 174.900 -0.045 0.000 0.989 563 G CA 0.225 45.289 45.100 -0.060 0.000 0.682 563 G HN 0.213 nan 8.290 nan 0.000 0.522 564 V N 1.540 121.404 119.914 -0.084 0.000 2.432 564 V HA 0.580 4.711 4.120 0.018 0.000 0.275 564 V C 0.765 176.943 176.094 0.140 0.000 1.043 564 V CA -0.475 61.825 62.300 0.000 0.000 0.925 564 V CB 1.516 33.281 31.823 -0.097 0.000 0.985 564 V HN 0.318 nan 8.190 nan 0.000 0.466 565 I N 4.342 124.999 120.570 0.144 0.000 2.354 565 I HA 0.340 4.521 4.170 0.018 0.000 0.292 565 I C 1.265 177.511 176.117 0.214 0.000 0.989 565 I CA -0.578 60.836 61.300 0.191 0.000 1.188 565 I CB 1.248 39.335 38.000 0.145 0.000 1.342 565 I HN 0.705 nan 8.210 nan 0.000 0.457 566 H N 7.419 126.573 119.070 0.140 0.000 2.307 566 H HA 0.004 4.571 4.556 0.018 0.000 0.303 566 H C 0.941 176.299 175.328 0.050 0.000 1.073 566 H CA 1.789 57.845 56.048 0.014 0.000 1.338 566 H CB 0.458 30.136 29.762 -0.140 0.000 1.389 566 H HN 0.625 nan 8.280 nan 0.000 0.503 567 R N -0.539 120.124 120.500 0.272 0.000 3.922 567 R HA -0.179 4.171 4.340 0.018 0.000 0.447 567 R C -0.494 175.980 176.300 0.292 0.000 1.035 567 R CA 1.162 57.397 56.100 0.225 0.000 1.289 567 R CB -1.641 28.767 30.300 0.179 0.000 1.906 567 R HN 0.336 nan 8.270 nan 0.000 0.540 568 D N 0.291 120.959 120.400 0.445 0.000 2.992 568 D HA 0.197 4.847 4.640 0.018 0.000 0.372 568 D C -0.384 175.971 176.300 0.091 0.000 1.374 568 D CA -0.296 53.879 54.000 0.291 0.000 0.769 568 D CB 0.335 41.278 40.800 0.238 0.000 1.215 568 D HN 0.046 nan 8.370 nan 0.000 0.473 569 I N 2.481 123.035 120.570 -0.026 0.000 2.517 569 I HA 0.171 4.352 4.170 0.018 0.000 0.285 569 I C 0.676 176.635 176.117 -0.263 0.000 1.106 569 I CA 0.523 61.678 61.300 -0.241 0.000 1.402 569 I CB -0.159 37.744 38.000 -0.162 0.000 1.399 569 I HN 0.249 nan 8.210 nan 0.000 0.535 570 K N 2.291 122.459 120.400 -0.386 0.000 2.711 570 K HA 0.214 4.545 4.320 0.018 0.000 0.294 570 K C 0.378 176.780 176.600 -0.330 0.000 1.037 570 K CA -0.436 55.484 56.287 -0.611 0.000 0.858 570 K CB 0.528 32.100 32.500 -1.547 0.000 1.521 570 K HN 0.287 nan 8.250 nan 0.000 0.386 571 S N -0.083 115.500 115.700 -0.194 0.000 2.400 571 S HA -0.210 4.270 4.470 0.018 0.000 0.232 571 S C 0.867 175.392 174.600 -0.126 0.000 1.025 571 S CA 2.046 60.186 58.200 -0.099 0.000 0.993 571 S CB -0.682 62.506 63.200 -0.020 0.000 0.808 571 S HN 0.647 nan 8.310 nan 0.000 0.478 572 D N 1.652 121.942 120.400 -0.184 0.000 2.219 572 D HA 0.023 4.674 4.640 0.018 0.000 0.205 572 D C 1.578 177.804 176.300 -0.122 0.000 0.970 572 D CA 1.238 55.156 54.000 -0.137 0.000 0.851 572 D CB -0.314 40.392 40.800 -0.157 0.000 0.943 572 D HN 0.451 nan 8.370 nan 0.000 0.488 573 S N -0.138 115.464 115.700 -0.164 0.000 2.593 573 S HA 0.100 4.581 4.470 0.018 0.000 0.217 573 S C 0.413 174.947 174.600 -0.110 0.000 0.966 573 S CA 0.012 58.131 58.200 -0.135 0.000 0.914 573 S CB 0.387 63.472 63.200 -0.192 0.000 0.776 573 S HN 0.147 nan 8.310 nan 0.000 0.523 574 I N 2.518 123.032 120.570 -0.093 0.000 2.362 574 I HA 0.440 4.620 4.170 0.018 0.000 0.289 574 I C -0.273 175.823 176.117 -0.034 0.000 0.994 574 I CA -0.677 60.586 61.300 -0.061 0.000 1.158 574 I CB 0.923 38.885 38.000 -0.063 0.000 1.315 574 I HN 0.025 nan 8.210 nan 0.000 0.451 575 L N 6.120 127.335 121.223 -0.013 0.000 2.330 575 L HA 0.607 4.958 4.340 0.018 0.000 0.271 575 L C -0.826 176.030 176.870 -0.023 0.000 1.013 575 L CA -1.032 53.800 54.840 -0.013 0.000 0.816 575 L CB 2.120 44.183 42.059 0.007 0.000 1.287 575 L HN 0.262 nan 8.230 nan 0.000 0.435 576 L N 0.704 121.901 121.223 -0.043 0.000 2.346 576 L HA 0.537 4.887 4.340 0.018 0.000 0.274 576 L C 0.442 177.261 176.870 -0.085 0.000 1.007 576 L CA -0.209 54.599 54.840 -0.054 0.000 0.818 576 L CB 2.082 44.109 42.059 -0.055 0.000 1.284 576 L HN 0.668 nan 8.230 nan 0.000 0.424 577 T N -2.240 112.267 114.554 -0.078 0.000 2.847 577 T HA 0.261 4.621 4.350 0.018 0.000 0.279 577 T C 1.283 175.922 174.700 -0.102 0.000 0.984 577 T CA 0.009 62.047 62.100 -0.104 0.000 0.988 577 T CB 0.998 69.824 68.868 -0.070 0.000 1.040 577 T HN 0.647 nan 8.240 nan 0.000 0.528 578 S N 0.393 116.024 115.700 -0.116 0.000 2.399 578 S HA -0.169 4.312 4.470 0.018 0.000 0.231 578 S C 1.410 175.973 174.600 -0.062 0.000 1.022 578 S CA 1.168 59.313 58.200 -0.091 0.000 0.983 578 S CB -0.687 62.461 63.200 -0.086 0.000 0.803 578 S HN 0.917 nan 8.310 nan 0.000 0.480 579 D N 0.378 120.746 120.400 -0.053 0.000 2.340 579 D HA 0.195 4.846 4.640 0.018 0.000 0.220 579 D C 1.343 177.619 176.300 -0.039 0.000 1.039 579 D CA 0.717 54.693 54.000 -0.040 0.000 0.866 579 D CB -0.357 40.423 40.800 -0.033 0.000 0.913 579 D HN 0.675 nan 8.370 nan 0.000 0.523 580 G N 0.790 109.564 108.800 -0.044 0.000 2.148 580 G HA2 -0.239 3.732 3.960 0.018 0.000 0.203 580 G HA3 -0.239 3.732 3.960 0.018 0.000 0.203 580 G C 0.127 175.006 174.900 -0.035 0.000 0.993 580 G CA -0.420 44.656 45.100 -0.040 0.000 0.661 580 G HN 0.357 nan 8.290 nan 0.000 0.518 581 R N -0.282 120.198 120.500 -0.034 0.000 2.560 581 R HA 0.646 4.997 4.340 0.018 0.000 0.270 581 R C 0.225 176.513 176.300 -0.020 0.000 1.074 581 R CA -0.321 55.764 56.100 -0.024 0.000 1.140 581 R CB 0.736 31.024 30.300 -0.021 0.000 1.073 581 R HN 0.158 nan 8.270 nan 0.000 0.527 582 I N 2.221 122.787 120.570 -0.007 0.000 2.406 582 I HA 0.348 4.528 4.170 0.018 0.000 0.290 582 I C -0.277 175.852 176.117 0.020 0.000 0.999 582 I CA -0.515 60.785 61.300 -0.001 0.000 1.124 582 I CB 1.530 39.529 38.000 -0.002 0.000 1.289 582 I HN 0.494 nan 8.210 nan 0.000 0.441 583 K N 4.927 125.341 120.400 0.024 0.000 2.422 583 K HA 0.486 4.816 4.320 0.018 0.000 0.251 583 K C -1.139 175.497 176.600 0.060 0.000 0.933 583 K CA -1.094 55.229 56.287 0.059 0.000 0.798 583 K CB 3.202 35.741 32.500 0.066 0.000 1.238 583 K HN 0.226 nan 8.250 nan 0.000 0.428 584 L N 2.357 123.637 121.223 0.096 0.000 2.367 584 L HA 0.223 4.573 4.340 0.018 0.000 0.275 584 L C -0.021 176.999 176.870 0.249 0.000 1.129 584 L CA 0.767 55.656 54.840 0.081 0.000 0.839 584 L CB 0.784 42.882 42.059 0.065 0.000 1.133 584 L HN 0.844 nan 8.230 nan 0.000 0.453 585 S N 2.018 117.809 115.700 0.151 0.000 2.841 585 S HA 0.657 5.138 4.470 0.018 0.000 0.318 585 S C -0.904 173.799 174.600 0.171 0.000 1.127 585 S CA -0.590 57.765 58.200 0.258 0.000 0.883 585 S CB 1.328 64.611 63.200 0.139 0.000 1.271 585 S HN 0.612 nan 8.310 nan 0.000 0.567 586 D N -0.167 120.352 120.400 0.198 0.000 2.956 586 D HA -0.134 4.517 4.640 0.018 0.000 0.240 586 D C -0.720 175.489 176.300 -0.151 0.000 1.141 586 D CA 0.621 54.641 54.000 0.034 0.000 0.820 586 D CB -1.714 39.055 40.800 -0.052 0.000 0.988 586 D HN 0.514 nan 8.370 nan 0.000 0.417 587 F N -0.345 119.529 119.950 -0.126 0.000 2.664 587 F HA 0.264 4.801 4.527 0.017 0.000 0.301 587 F C 2.321 178.019 175.800 -0.171 0.000 1.126 587 F CA 0.129 57.982 58.000 -0.246 0.000 1.373 587 F CB 0.503 39.438 39.000 -0.109 0.000 1.042 587 F HN 0.329 nan 8.300 nan 0.000 0.535 588 G N 0.100 108.858 108.800 -0.069 0.000 2.450 588 G HA2 -0.269 3.701 3.960 0.018 0.000 0.220 588 G HA3 -0.269 3.701 3.960 0.018 0.000 0.220 588 G C 1.223 176.183 174.900 0.099 0.000 1.130 588 G CA 0.767 45.840 45.100 -0.046 0.000 0.760 588 G HN 0.277 nan 8.290 nan 0.000 0.557 589 F N 1.052 120.975 119.950 -0.046 0.000 2.727 589 F HA 0.250 4.787 4.527 0.016 0.000 0.302 589 F C 1.980 177.759 175.800 -0.034 0.000 1.097 589 F CA -1.755 56.228 58.000 -0.029 0.000 1.330 589 F CB -1.170 37.813 39.000 -0.029 0.000 1.084 589 F HN 0.175 nan 8.300 nan 0.000 0.578 590 C N 0.849 120.212 119.300 0.104 0.000 2.656 590 C HA 0.787 5.257 4.460 0.018 0.000 0.391 590 C C 0.527 175.590 174.990 0.121 0.000 1.300 590 C CA -0.822 58.250 59.018 0.091 0.000 2.302 590 C CB 0.095 27.928 27.740 0.155 0.000 2.655 590 C HN 0.453 nan 8.230 nan 0.000 0.656 591 A N 2.078 124.967 122.820 0.116 0.000 2.401 591 A HA 0.698 5.028 4.320 0.018 0.000 0.310 591 A C -0.763 176.865 177.584 0.074 0.000 1.075 591 A CA -0.389 51.699 52.037 0.084 0.000 0.746 591 A CB 1.426 20.468 19.000 0.069 0.000 1.277 591 A HN 1.007 nan 8.150 nan 0.000 0.425 592 Q N 1.037 120.869 119.800 0.053 0.000 2.347 592 Q HA 0.529 4.879 4.340 0.018 0.000 0.262 592 Q C -0.549 175.461 176.000 0.016 0.000 0.980 592 Q CA -0.480 55.352 55.803 0.047 0.000 0.867 592 Q CB 1.265 30.042 28.738 0.064 0.000 1.242 592 Q HN 1.170 nan 8.270 nan 0.000 0.453 593 V N 1.670 121.584 119.914 0.001 0.000 2.997 593 V HA 0.964 5.095 4.120 0.018 0.000 0.311 593 V C -0.243 175.845 176.094 -0.010 0.000 1.066 593 V CA -0.077 62.211 62.300 -0.019 0.000 1.039 593 V CB 1.508 33.307 31.823 -0.040 0.000 1.081 593 V HN 0.900 nan 8.190 nan 0.000 0.467 594 S N 0.571 116.261 115.700 -0.017 0.000 2.651 594 S HA 0.452 4.933 4.470 0.018 0.000 0.279 594 S C 0.448 175.039 174.600 -0.014 0.000 1.148 594 S CA -0.310 57.885 58.200 -0.009 0.000 0.837 594 S CB 1.821 65.017 63.200 -0.007 0.000 1.138 594 S HN 0.683 nan 8.310 nan 0.000 0.478 595 K N 0.605 121.000 120.400 -0.009 0.000 2.147 595 K HA -0.052 4.279 4.320 0.018 0.000 0.205 595 K C 1.625 178.217 176.600 -0.014 0.000 1.049 595 K CA 2.104 58.385 56.287 -0.010 0.000 0.936 595 K CB -0.967 31.530 32.500 -0.005 0.000 0.722 595 K HN 0.811 nan 8.250 nan 0.000 0.446 596 E N -0.427 119.765 120.200 -0.013 0.000 2.158 596 E HA 0.007 4.367 4.350 0.018 0.000 0.191 596 E C 0.358 176.944 176.600 -0.022 0.000 0.982 596 E CA 0.573 56.964 56.400 -0.015 0.000 0.823 596 E CB 0.300 29.992 29.700 -0.012 0.000 0.766 596 E HN 0.139 nan 8.360 nan 0.000 0.468 597 V N 2.439 122.337 119.914 -0.027 0.000 2.467 597 V HA 0.153 4.283 4.120 0.018 0.000 0.260 597 V C -2.061 174.004 176.094 -0.049 0.000 0.963 597 V CA -0.927 61.349 62.300 -0.039 0.000 0.856 597 V CB 1.485 33.285 31.823 -0.040 0.000 1.087 597 V HN 0.087 nan 8.190 nan 0.000 0.467 598 P HA 0.049 nan 4.420 nan 0.000 0.233 598 P C 0.267 177.519 177.300 -0.080 0.000 1.167 598 P CA 0.790 63.858 63.100 -0.053 0.000 0.770 598 P CB 0.712 32.388 31.700 -0.041 0.000 0.837 599 K N 0.117 120.450 120.400 -0.111 0.000 2.385 599 K HA 0.451 4.781 4.320 0.018 0.000 0.248 599 K C 0.295 176.732 176.600 -0.271 0.000 0.955 599 K CA -0.773 55.404 56.287 -0.183 0.000 0.816 599 K CB 2.186 34.591 32.500 -0.157 0.000 1.250 599 K HN -0.121 nan 8.250 nan 0.000 0.434 600 R N 0.699 120.886 120.500 -0.522 0.000 2.787 600 R HA 0.688 5.038 4.340 0.018 0.000 0.271 600 R C 0.349 176.165 176.300 -0.805 0.000 0.993 600 R CA -0.760 54.967 56.100 -0.622 0.000 0.993 600 R CB 0.723 30.638 30.300 -0.641 0.000 1.155 600 R HN 0.760 nan 8.270 nan 0.000 0.486 604 V N 4.035 123.879 119.914 -0.116 0.000 2.760 604 V HA 1.090 5.220 4.120 0.018 0.000 0.309 604 V C -0.067 175.888 176.094 -0.232 0.000 1.077 604 V CA 0.757 62.891 62.300 -0.277 0.000 0.910 604 V CB 1.485 33.163 31.823 -0.241 0.000 1.008 604 V HN 1.432 nan 8.190 nan 0.000 0.424 605 G N 3.740 112.345 108.800 -0.325 0.000 2.340 605 G HA2 0.271 4.242 3.960 0.018 0.000 0.282 605 G HA3 0.271 4.242 3.960 0.018 0.000 0.282 605 G C -0.690 174.305 174.900 0.158 0.000 1.312 605 G CA -0.105 45.013 45.100 0.030 0.000 0.942 605 G HN 1.053 nan 8.290 nan 0.000 0.495 606 T N 2.748 117.469 114.554 0.278 0.000 2.772 606 T HA 0.552 4.912 4.350 0.018 0.000 0.288 606 T C -1.421 173.527 174.700 0.412 0.000 0.994 606 T CA -0.821 61.490 62.100 0.351 0.000 0.951 606 T CB 2.106 71.163 68.868 0.315 0.000 0.933 606 T HN 0.245 nan 8.240 nan 0.000 0.447 607 P HA -0.218 nan 4.420 nan 0.000 0.221 607 P C 0.863 178.184 177.300 0.035 0.000 1.160 607 P CA 1.672 64.777 63.100 0.009 0.000 0.933 607 P CB -0.056 31.497 31.700 -0.245 0.000 0.793 608 Y N -3.257 117.215 120.300 0.286 0.000 2.421 608 Y HA -0.112 4.448 4.550 0.017 0.000 0.292 608 Y C 2.216 178.065 175.900 -0.086 0.000 1.136 608 Y CA 0.654 58.753 58.100 -0.001 0.000 1.255 608 Y CB -0.849 37.409 38.460 -0.336 0.000 0.991 608 Y HN 0.176 nan 8.280 nan 0.000 0.552 609 W N -1.001 120.461 121.300 0.271 0.000 3.220 609 W HA 0.262 4.933 4.660 0.018 0.000 0.328 609 W C -0.083 176.592 176.519 0.260 0.000 1.205 609 W CA -0.196 57.289 57.345 0.233 0.000 1.773 609 W CB -0.009 29.552 29.460 0.169 0.000 1.086 609 W HN 0.013 nan 8.180 nan 0.000 0.622 610 M N 0.676 120.486 119.600 0.350 0.000 2.233 610 M HA 0.317 4.808 4.480 0.018 0.000 0.350 610 M C 0.696 176.960 176.300 -0.060 0.000 1.176 610 M CA -0.087 55.295 55.300 0.138 0.000 1.150 610 M CB 0.986 33.600 32.600 0.023 0.000 1.530 610 M HN -0.243 nan 8.290 nan 0.000 0.459 611 A N 4.914 127.569 122.820 -0.276 0.000 2.445 611 A HA 0.310 4.641 4.320 0.018 0.000 0.242 611 A C -1.602 175.559 177.584 -0.705 0.000 1.075 611 A CA -1.295 50.248 52.037 -0.823 0.000 0.777 611 A CB -0.399 18.302 19.000 -0.497 0.000 1.013 611 A HN 0.652 nan 8.150 nan 0.000 0.493 612 P HA -0.222 nan 4.420 nan 0.000 0.216 612 P C 1.108 178.203 177.300 -0.341 0.000 1.150 612 P CA 1.687 64.467 63.100 -0.534 0.000 0.837 612 P CB 0.046 31.413 31.700 -0.554 0.000 0.786 613 E N 0.170 120.171 120.200 -0.332 0.000 2.204 613 E HA -0.070 4.290 4.350 0.018 0.000 0.194 613 E C 1.857 178.357 176.600 -0.167 0.000 0.989 613 E CA 0.981 57.270 56.400 -0.185 0.000 0.824 613 E CB -1.330 28.304 29.700 -0.111 0.000 0.756 613 E HN 0.105 nan 8.360 nan 0.000 0.477 614 V N 1.790 121.505 119.914 -0.332 0.000 2.323 614 V HA -0.194 3.936 4.120 0.018 0.000 0.244 614 V C 2.595 178.584 176.094 -0.175 0.000 1.041 614 V CA 1.457 63.530 62.300 -0.379 0.000 1.025 614 V CB -0.457 31.013 31.823 -0.589 0.000 0.656 614 V HN 0.163 nan 8.190 nan 0.000 0.451 615 I N 0.242 120.700 120.570 -0.186 0.000 2.286 615 I HA -0.188 3.992 4.170 0.018 0.000 0.248 615 I C 2.314 178.377 176.117 -0.089 0.000 1.115 615 I CA 1.439 62.664 61.300 -0.125 0.000 1.392 615 I CB -0.367 37.553 38.000 -0.134 0.000 1.065 615 I HN 0.211 nan 8.210 nan 0.000 0.418 616 S N 0.583 116.225 115.700 -0.095 0.000 2.555 616 S HA -0.017 4.463 4.470 0.018 0.000 0.230 616 S C 0.603 175.187 174.600 -0.027 0.000 0.978 616 S CA 0.164 58.327 58.200 -0.061 0.000 0.934 616 S CB -0.093 63.065 63.200 -0.069 0.000 0.766 616 S HN 0.299 nan 8.310 nan 0.000 0.533 617 R N 0.016 120.513 120.500 -0.006 0.000 3.525 617 R HA -0.138 4.212 4.340 0.018 0.000 0.276 617 R C -0.762 175.565 176.300 0.046 0.000 1.116 617 R CA 0.375 56.496 56.100 0.035 0.000 0.745 617 R CB -2.782 27.525 30.300 0.012 0.000 1.185 617 R HN 0.407 nan 8.270 nan 0.000 0.454 618 L N 0.847 122.108 121.223 0.063 0.000 2.360 618 L HA 0.443 4.794 4.340 0.018 0.000 0.271 618 L C -1.644 175.285 176.870 0.099 0.000 1.057 618 L CA -2.246 52.626 54.840 0.052 0.000 0.803 618 L CB 0.819 42.894 42.059 0.027 0.000 1.207 618 L HN -0.230 nan 8.230 nan 0.000 0.445 619 P HA 0.029 nan 4.420 nan 0.000 0.264 619 P C -1.555 175.759 177.300 0.023 0.000 1.193 619 P CA 0.381 63.451 63.100 -0.050 0.000 0.763 619 P CB 0.137 31.801 31.700 -0.061 0.000 0.810 620 Y N 0.985 121.260 120.300 -0.043 0.000 2.638 620 Y HA 0.881 5.441 4.550 0.017 0.000 0.339 620 Y C 0.138 176.009 175.900 -0.048 0.000 1.084 620 Y CA -1.141 56.930 58.100 -0.048 0.000 1.068 620 Y CB 0.768 39.195 38.460 -0.055 0.000 1.294 620 Y HN 0.510 nan 8.280 nan 0.000 0.480 621 G N -0.439 108.477 108.800 0.194 0.000 3.195 621 G HA2 0.361 4.332 3.960 0.018 0.000 0.217 621 G HA3 0.361 4.332 3.960 0.018 0.000 0.217 621 G C 0.262 175.189 174.900 0.044 0.000 1.166 621 G CA -0.322 44.814 45.100 0.059 0.000 0.812 621 G HN 1.019 nan 8.290 nan 0.000 0.617 622 T N -1.273 113.205 114.554 -0.126 0.000 2.929 622 T HA -0.043 4.317 4.350 0.018 0.000 0.271 622 T C 1.661 176.189 174.700 -0.287 0.000 1.085 622 T CA 2.018 63.877 62.100 -0.403 0.000 1.125 622 T CB -0.173 68.196 68.868 -0.832 0.000 0.874 622 T HN 0.410 nan 8.240 nan 0.000 0.494 623 E N 1.670 121.811 120.200 -0.098 0.000 2.209 623 E HA -0.073 4.287 4.350 0.018 0.000 0.196 623 E C 2.433 179.066 176.600 0.054 0.000 0.993 623 E CA 1.146 57.544 56.400 -0.004 0.000 0.819 623 E CB -0.765 28.948 29.700 0.022 0.000 0.745 623 E HN 0.680 nan 8.360 nan 0.000 0.477 624 V N -0.599 119.336 119.914 0.034 0.000 2.490 624 V HA -0.245 3.886 4.120 0.018 0.000 0.250 624 V C 1.401 177.574 176.094 0.131 0.000 1.061 624 V CA 1.997 64.315 62.300 0.030 0.000 1.064 624 V CB -0.340 31.408 31.823 -0.124 0.000 0.670 624 V HN 0.022 nan 8.190 nan 0.000 0.461 625 D N 0.627 121.112 120.400 0.143 0.000 2.178 625 D HA -0.051 4.600 4.640 0.018 0.000 0.202 625 D C 2.163 178.566 176.300 0.171 0.000 0.974 625 D CA 1.340 55.456 54.000 0.193 0.000 0.841 625 D CB -0.068 40.921 40.800 0.316 0.000 0.953 625 D HN 0.440 nan 8.370 nan 0.000 0.478 626 I N 0.297 120.968 120.570 0.169 0.000 2.252 626 I HA -0.195 3.986 4.170 0.018 0.000 0.245 626 I C 2.380 178.548 176.117 0.084 0.000 1.102 626 I CA 0.621 61.981 61.300 0.099 0.000 1.385 626 I CB -1.181 36.866 38.000 0.078 0.000 1.064 626 I HN 0.260 nan 8.210 nan 0.000 0.414 627 W N 2.233 123.523 121.300 -0.016 0.000 2.335 627 W HA -0.232 4.438 4.660 0.017 0.000 0.311 627 W C 2.511 179.038 176.519 0.013 0.000 1.213 627 W CA 1.930 59.263 57.345 -0.020 0.000 1.274 627 W CB -0.395 29.052 29.460 -0.021 0.000 1.148 627 W HN 0.093 nan 8.180 nan 0.000 0.498 628 S N 1.215 117.099 115.700 0.307 0.000 2.382 628 S HA -0.226 4.255 4.470 0.018 0.000 0.228 628 S C 1.717 176.399 174.600 0.137 0.000 1.027 628 S CA 1.480 59.848 58.200 0.280 0.000 0.991 628 S CB -0.832 62.531 63.200 0.272 0.000 0.823 628 S HN 0.273 nan 8.310 nan 0.000 0.469 629 L N 2.295 123.549 121.223 0.052 0.000 2.042 629 L HA -0.007 4.343 4.340 0.018 0.000 0.210 629 L C 2.225 179.060 176.870 -0.059 0.000 1.076 629 L CA 2.097 56.938 54.840 0.002 0.000 0.749 629 L CB -1.385 40.667 42.059 -0.013 0.000 0.893 629 L HN 0.290 nan 8.230 nan 0.000 0.432 630 G N 0.036 108.732 108.800 -0.173 0.000 2.440 630 G HA2 -0.237 3.733 3.960 0.018 0.000 0.218 630 G HA3 -0.237 3.733 3.960 0.018 0.000 0.218 630 G C 1.525 176.255 174.900 -0.283 0.000 1.154 630 G CA 1.009 45.934 45.100 -0.293 0.000 0.767 630 G HN 0.397 nan 8.290 nan 0.000 0.552 631 I N 0.634 121.035 120.570 -0.282 0.000 2.286 631 I HA -0.107 4.074 4.170 0.018 0.000 0.248 631 I C 2.632 178.712 176.117 -0.061 0.000 1.115 631 I CA 1.089 62.249 61.300 -0.232 0.000 1.392 631 I CB -0.909 36.974 38.000 -0.193 0.000 1.065 631 I HN 0.267 nan 8.210 nan 0.000 0.418 632 M N 0.293 119.964 119.600 0.119 0.000 2.213 632 M HA -0.153 4.337 4.480 0.018 0.000 0.263 632 M C 2.199 178.521 176.300 0.036 0.000 1.062 632 M CA 1.395 56.792 55.300 0.161 0.000 1.105 632 M CB 0.079 32.755 32.600 0.126 0.000 1.385 632 M HN -0.014 nan 8.290 nan 0.000 0.417 633 V N 0.711 120.614 119.914 -0.018 0.000 2.343 633 V HA -0.297 3.833 4.120 0.018 0.000 0.247 633 V C 2.220 178.265 176.094 -0.083 0.000 1.051 633 V CA 1.838 64.117 62.300 -0.035 0.000 1.036 633 V CB -0.647 31.153 31.823 -0.039 0.000 0.654 633 V HN 0.507 nan 8.190 nan 0.000 0.451 634 I N -0.266 120.224 120.570 -0.134 0.000 2.208 634 I HA -0.280 3.900 4.170 0.018 0.000 0.245 634 I C 2.619 178.648 176.117 -0.147 0.000 1.097 634 I CA 1.764 62.964 61.300 -0.167 0.000 1.363 634 I CB -0.408 37.450 38.000 -0.236 0.000 1.051 634 I HN 0.398 nan 8.210 nan 0.000 0.413 635 E N 0.652 120.778 120.200 -0.122 0.000 2.070 635 E HA -0.271 4.090 4.350 0.018 0.000 0.197 635 E C 2.370 178.933 176.600 -0.061 0.000 1.004 635 E CA 1.613 57.959 56.400 -0.091 0.000 0.805 635 E CB -0.059 29.666 29.700 0.042 0.000 0.744 635 E HN 0.442 nan 8.360 nan 0.000 0.451 636 M N -0.115 119.464 119.600 -0.035 0.000 2.117 636 M HA -0.183 4.308 4.480 0.018 0.000 0.262 636 M C 2.233 178.506 176.300 -0.045 0.000 1.065 636 M CA 1.310 56.595 55.300 -0.025 0.000 1.114 636 M CB -0.212 32.386 32.600 -0.003 0.000 1.361 636 M HN 0.157 nan 8.290 nan 0.000 0.408 637 I N -0.235 120.295 120.570 -0.067 0.000 2.162 637 I HA -0.244 3.937 4.170 0.018 0.000 0.238 637 I C 1.713 177.777 176.117 -0.089 0.000 1.076 637 I CA 1.145 62.396 61.300 -0.081 0.000 1.353 637 I CB -0.369 37.572 38.000 -0.100 0.000 1.063 637 I HN 0.185 nan 8.210 nan 0.000 0.408 638 D N -0.012 120.327 120.400 -0.102 0.000 2.305 638 D HA 0.070 4.720 4.640 0.018 0.000 0.206 638 D C 1.722 177.965 176.300 -0.095 0.000 0.974 638 D CA 1.228 55.167 54.000 -0.101 0.000 0.871 638 D CB 0.514 41.240 40.800 -0.123 0.000 0.947 638 D HN 0.459 nan 8.370 nan 0.000 0.516 639 G N 1.082 109.821 108.800 -0.102 0.000 2.194 639 G HA2 -0.235 3.735 3.960 0.018 0.000 0.236 639 G HA3 -0.235 3.735 3.960 0.018 0.000 0.236 639 G C 0.128 174.927 174.900 -0.168 0.000 0.987 639 G CA 0.438 45.480 45.100 -0.096 0.000 0.635 639 G HN 0.499 nan 8.290 nan 0.000 0.520 640 E N -0.338 119.708 120.200 -0.256 0.000 2.407 640 E HA 0.626 4.987 4.350 0.018 0.000 0.279 640 E C -3.293 172.994 176.600 -0.523 0.000 1.012 640 E CA -2.090 54.000 56.400 -0.517 0.000 0.800 640 E CB 2.438 31.821 29.700 -0.527 0.000 1.276 640 E HN 0.140 nan 8.360 nan 0.000 0.452 641 P HA 0.280 nan 4.420 nan 0.000 0.277 641 P C -2.507 174.492 177.300 -0.501 0.000 1.271 641 P CA -1.507 61.164 63.100 -0.715 0.000 0.795 641 P CB -0.417 30.545 31.700 -1.230 0.000 1.101 642 P HA -0.006 nan 4.420 nan 0.000 0.267 642 P C -0.617 176.459 177.300 -0.373 0.000 1.200 642 P CA 0.640 63.383 63.100 -0.595 0.000 0.772 642 P CB -0.431 30.689 31.700 -0.967 0.000 0.855 643 Y N -1.004 119.342 120.300 0.076 0.000 4.177 643 Y HA -0.213 4.347 4.550 0.017 0.000 0.227 643 Y C 1.069 177.105 175.900 0.225 0.000 1.154 643 Y CA -0.164 58.026 58.100 0.152 0.000 1.887 643 Y CB -3.396 35.171 38.460 0.178 0.000 1.594 643 Y HN 0.313 nan 8.280 nan 0.000 0.668 644 F N 2.542 122.446 119.950 -0.077 0.000 2.451 644 F HA -0.081 4.456 4.527 0.017 0.000 0.299 644 F C 1.880 177.596 175.800 -0.140 0.000 1.101 644 F CA 1.671 59.432 58.000 -0.399 0.000 1.436 644 F CB -0.076 38.649 39.000 -0.458 0.000 1.074 644 F HN 0.369 nan 8.300 nan 0.000 0.553 645 N N 0.049 118.772 118.700 0.039 0.000 2.494 645 N HA -0.100 4.650 4.740 0.018 0.000 0.182 645 N C -0.076 175.453 175.510 0.032 0.000 1.076 645 N CA 0.363 53.408 53.050 -0.009 0.000 0.908 645 N CB -0.478 38.033 38.487 0.039 0.000 0.967 645 N HN 0.356 nan 8.380 nan 0.000 0.449 646 E N 1.173 121.452 120.200 0.133 0.000 2.242 646 E HA 0.357 4.717 4.350 0.018 0.000 0.275 646 E C -2.455 174.242 176.600 0.162 0.000 1.002 646 E CA -2.245 54.235 56.400 0.134 0.000 0.841 646 E CB 0.839 30.628 29.700 0.147 0.000 1.109 646 E HN 0.101 nan 8.360 nan 0.000 0.394 647 P HA -0.063 nan 4.420 nan 0.000 0.265 647 P C -2.091 175.227 177.300 0.030 0.000 1.187 647 P CA -0.764 62.373 63.100 0.062 0.000 0.766 647 P CB 0.025 31.736 31.700 0.019 0.000 0.820 648 P HA -0.176 nan 4.420 nan 0.000 0.216 648 P C 1.387 178.564 177.300 -0.204 0.000 1.157 648 P CA 1.587 64.523 63.100 -0.273 0.000 0.880 648 P CB -0.239 31.368 31.700 -0.154 0.000 0.791 649 L N -1.053 120.111 121.223 -0.099 0.000 2.141 649 L HA -0.173 4.178 4.340 0.018 0.000 0.209 649 L C 2.826 179.652 176.870 -0.073 0.000 1.094 649 L CA 1.383 56.176 54.840 -0.078 0.000 0.763 649 L CB -0.894 41.136 42.059 -0.049 0.000 0.908 649 L HN 0.058 nan 8.230 nan 0.000 0.437 650 Q N 0.304 120.068 119.800 -0.059 0.000 2.079 650 Q HA -0.189 4.161 4.340 0.018 0.000 0.200 650 Q C 2.361 178.315 176.000 -0.076 0.000 0.974 650 Q CA 1.588 57.356 55.803 -0.058 0.000 0.840 650 Q CB -0.037 28.681 28.738 -0.034 0.000 0.898 650 Q HN 0.483 nan 8.270 nan 0.000 0.430 651 A N 0.737 123.528 122.820 -0.050 0.000 1.908 651 A HA -0.233 4.098 4.320 0.018 0.000 0.218 651 A C 2.064 179.634 177.584 -0.022 0.000 1.181 651 A CA 1.814 53.856 52.037 0.008 0.000 0.627 651 A CB -0.600 18.429 19.000 0.048 0.000 0.818 651 A HN 0.490 nan 8.150 nan 0.000 0.445 652 M N -1.227 118.323 119.600 -0.083 0.000 2.117 652 M HA -0.162 4.329 4.480 0.018 0.000 0.262 652 M C 2.374 178.635 176.300 -0.064 0.000 1.065 652 M CA 1.558 56.818 55.300 -0.066 0.000 1.114 652 M CB -0.319 32.228 32.600 -0.088 0.000 1.361 652 M HN 0.358 nan 8.290 nan 0.000 0.408 653 R N -0.357 120.096 120.500 -0.077 0.000 2.091 653 R HA -0.122 4.228 4.340 0.018 0.000 0.238 653 R C 2.330 178.573 176.300 -0.095 0.000 1.136 653 R CA 1.293 57.345 56.100 -0.080 0.000 0.959 653 R CB -0.400 29.854 30.300 -0.077 0.000 0.856 653 R HN 0.400 nan 8.270 nan 0.000 0.437 654 R N 0.518 120.929 120.500 -0.149 0.000 2.073 654 R HA -0.091 4.260 4.340 0.018 0.000 0.234 654 R C 2.356 178.613 176.300 -0.070 0.000 1.134 654 R CA 1.376 57.337 56.100 -0.233 0.000 0.952 654 R CB -0.406 29.496 30.300 -0.663 0.000 0.850 654 R HN 0.230 nan 8.270 nan 0.000 0.433 655 I N 0.230 120.832 120.570 0.053 0.000 2.163 655 I HA -0.311 3.869 4.170 0.018 0.000 0.243 655 I C 2.802 178.913 176.117 -0.010 0.000 1.085 655 I CA 1.307 62.694 61.300 0.145 0.000 1.347 655 I CB -0.316 37.769 38.000 0.143 0.000 1.044 655 I HN 0.144 nan 8.210 nan 0.000 0.408 656 R N 0.629 121.092 120.500 -0.061 0.000 2.096 656 R HA -0.178 4.172 4.340 0.018 0.000 0.235 656 R C 1.083 177.343 176.300 -0.067 0.000 1.127 656 R CA 1.851 57.895 56.100 -0.093 0.000 0.968 656 R CB 0.006 30.255 30.300 -0.085 0.000 0.861 656 R HN 0.337 nan 8.270 nan 0.000 0.440 657 D N -0.868 119.504 120.400 -0.047 0.000 2.449 657 D HA 0.136 4.786 4.640 0.018 0.000 0.210 657 D C -0.100 176.191 176.300 -0.016 0.000 1.094 657 D CA 0.232 54.210 54.000 -0.037 0.000 0.846 657 D CB 0.866 41.638 40.800 -0.046 0.000 1.003 657 D HN 0.025 nan 8.370 nan 0.000 0.504 658 S N 0.002 115.706 115.700 0.007 0.000 2.718 658 S HA 0.477 4.958 4.470 0.018 0.000 0.300 658 S C 0.447 175.098 174.600 0.084 0.000 1.117 658 S CA -0.761 57.462 58.200 0.037 0.000 1.002 658 S CB 1.783 65.005 63.200 0.036 0.000 1.092 658 S HN 0.008 nan 8.310 nan 0.000 0.542 659 L N 1.864 123.140 121.223 0.087 0.000 2.482 659 L HA 0.191 4.541 4.340 0.018 0.000 0.273 659 L C -2.103 174.868 176.870 0.169 0.000 1.228 659 L CA -1.430 53.473 54.840 0.105 0.000 0.827 659 L CB -0.450 41.655 42.059 0.076 0.000 1.099 659 L HN 0.361 nan 8.230 nan 0.000 0.494 660 P HA 0.059 nan 4.420 nan 0.000 0.268 660 P C -2.404 174.962 177.300 0.109 0.000 1.208 660 P CA -0.720 62.516 63.100 0.227 0.000 0.777 660 P CB -0.259 31.529 31.700 0.147 0.000 0.875 661 P HA 0.262 nan 4.420 nan 0.000 0.274 661 P C -0.497 176.731 177.300 -0.120 0.000 1.231 661 P CA -0.063 63.005 63.100 -0.052 0.000 0.790 661 P CB 1.112 32.678 31.700 -0.223 0.000 0.951 662 R N 0.443 120.884 120.500 -0.098 0.000 2.832 662 R HA 0.502 4.853 4.340 0.018 0.000 0.271 662 R C -0.561 175.669 176.300 -0.118 0.000 0.996 662 R CA -1.288 54.753 56.100 -0.099 0.000 0.977 662 R CB 1.512 31.783 30.300 -0.049 0.000 1.168 662 R HN 0.210 nan 8.270 nan 0.000 0.482 663 V N 2.323 122.169 119.914 -0.113 0.000 2.529 663 V HA -0.120 4.011 4.120 0.018 0.000 0.292 663 V C 1.615 177.671 176.094 -0.064 0.000 1.028 663 V CA 0.324 62.558 62.300 -0.109 0.000 1.074 663 V CB 1.064 32.824 31.823 -0.106 0.000 0.958 663 V HN 0.745 nan 8.190 nan 0.000 0.481 664 K N 2.824 123.186 120.400 -0.064 0.000 2.057 664 K HA -0.098 4.232 4.320 0.018 0.000 0.206 664 K C 0.829 177.452 176.600 0.039 0.000 1.050 664 K CA 1.564 57.841 56.287 -0.017 0.000 0.935 664 K CB -0.286 32.199 32.500 -0.025 0.000 0.715 664 K HN 0.880 nan 8.250 nan 0.000 0.439 665 D N 0.987 121.387 120.400 -0.000 0.000 3.168 665 D HA 0.115 4.765 4.640 0.018 0.000 0.255 665 D C 0.934 177.169 176.300 -0.107 0.000 1.314 665 D CA -0.096 53.889 54.000 -0.026 0.000 0.900 665 D CB 0.463 41.175 40.800 -0.145 0.000 1.072 665 D HN 0.153 nan 8.370 nan 0.000 0.487 666 L N 1.704 122.949 121.223 0.037 0.000 2.127 666 L HA -0.211 4.140 4.340 0.018 0.000 0.211 666 L C 2.240 179.122 176.870 0.020 0.000 1.089 666 L CA 1.821 56.666 54.840 0.009 0.000 0.757 666 L CB -0.501 41.577 42.059 0.032 0.000 0.899 666 L HN 0.360 nan 8.230 nan 0.000 0.434 667 H N -1.690 117.363 119.070 -0.030 0.000 2.518 667 H HA -0.046 4.520 4.556 0.018 0.000 0.289 667 H C 1.109 176.425 175.328 -0.021 0.000 1.051 667 H CA 0.853 56.888 56.048 -0.022 0.000 1.280 667 H CB -0.470 29.281 29.762 -0.018 0.000 1.380 667 H HN 0.310 nan 8.280 nan 0.000 0.566 668 K N 1.246 121.417 120.400 -0.383 0.000 2.444 668 K HA 0.208 4.539 4.320 0.018 0.000 0.193 668 K C 0.152 176.671 176.600 -0.134 0.000 1.024 668 K CA -0.073 56.052 56.287 -0.270 0.000 1.077 668 K CB 0.777 33.078 32.500 -0.333 0.000 0.833 668 K HN 0.135 nan 8.250 nan 0.000 0.517 669 V N 2.332 122.185 119.914 -0.101 0.000 2.435 669 V HA 0.151 4.282 4.120 0.018 0.000 0.290 669 V C 0.569 176.637 176.094 -0.043 0.000 1.030 669 V CA -1.042 61.212 62.300 -0.077 0.000 0.881 669 V CB 1.540 33.307 31.823 -0.094 0.000 0.983 669 V HN 0.210 nan 8.190 nan 0.000 0.445 670 S N 3.437 119.121 115.700 -0.026 0.000 2.589 670 S HA 0.113 4.593 4.470 0.018 0.000 0.265 670 S C 1.325 175.924 174.600 -0.001 0.000 1.342 670 S CA 0.145 58.347 58.200 0.003 0.000 1.005 670 S CB 1.031 64.255 63.200 0.040 0.000 0.909 670 S HN 0.649 nan 8.310 nan 0.000 0.555 671 S N 0.650 116.361 115.700 0.019 0.000 2.370 671 S HA -0.128 4.353 4.470 0.018 0.000 0.226 671 S C 1.836 176.464 174.600 0.047 0.000 1.033 671 S CA 1.159 59.374 58.200 0.026 0.000 1.011 671 S CB -0.657 62.562 63.200 0.032 0.000 0.852 671 S HN 0.640 nan 8.310 nan 0.000 0.457 672 V N 1.577 121.538 119.914 0.079 0.000 2.358 672 V HA -0.086 4.045 4.120 0.018 0.000 0.246 672 V C 2.065 178.218 176.094 0.097 0.000 1.047 672 V CA 1.487 63.883 62.300 0.159 0.000 1.035 672 V CB -0.315 31.634 31.823 0.209 0.000 0.658 672 V HN 0.431 nan 8.190 nan 0.000 0.452 673 L N 0.521 121.689 121.223 -0.093 0.000 2.093 673 L HA -0.080 4.270 4.340 0.018 0.000 0.208 673 L C 2.559 179.291 176.870 -0.230 0.000 1.085 673 L CA 1.860 56.421 54.840 -0.465 0.000 0.755 673 L CB -0.911 40.818 42.059 -0.549 0.000 0.904 673 L HN 0.257 nan 8.230 nan 0.000 0.435 674 R N -0.612 119.821 120.500 -0.112 0.000 2.091 674 R HA -0.131 4.220 4.340 0.018 0.000 0.238 674 R C 2.205 178.474 176.300 -0.050 0.000 1.136 674 R CA 1.289 57.343 56.100 -0.078 0.000 0.959 674 R CB -1.055 29.220 30.300 -0.041 0.000 0.856 674 R HN 0.566 nan 8.270 nan 0.000 0.437 675 G N 0.557 109.368 108.800 0.018 0.000 2.418 675 G HA2 -0.296 3.675 3.960 0.018 0.000 0.217 675 G HA3 -0.296 3.675 3.960 0.018 0.000 0.217 675 G C 1.228 176.126 174.900 -0.003 0.000 1.158 675 G CA 0.382 45.529 45.100 0.078 0.000 0.771 675 G HN 0.250 nan 8.290 nan 0.000 0.545 676 F N 0.741 120.473 119.950 -0.364 0.000 2.095 676 F HA -0.026 4.512 4.527 0.017 0.000 0.298 676 F C 2.309 177.879 175.800 -0.382 0.000 1.104 676 F CA 1.248 58.843 58.000 -0.676 0.000 1.232 676 F CB -0.303 38.255 39.000 -0.736 0.000 0.987 676 F HN 0.106 nan 8.300 nan 0.000 0.475 677 L N 0.663 121.744 121.223 -0.236 0.000 2.083 677 L HA -0.195 4.156 4.340 0.018 0.000 0.209 677 L C 1.856 178.567 176.870 -0.266 0.000 1.083 677 L CA 1.888 56.557 54.840 -0.285 0.000 0.752 677 L CB -1.145 40.789 42.059 -0.210 0.000 0.899 677 L HN 0.054 nan 8.230 nan 0.000 0.433 678 D N -0.746 119.546 120.400 -0.181 0.000 2.263 678 D HA -0.164 4.486 4.640 0.018 0.000 0.208 678 D C 2.229 178.455 176.300 -0.125 0.000 0.971 678 D CA 1.115 55.040 54.000 -0.126 0.000 0.867 678 D CB -0.051 40.712 40.800 -0.061 0.000 0.929 678 D HN 0.359 nan 8.370 nan 0.000 0.492 679 L N -0.588 120.530 121.223 -0.176 0.000 2.418 679 L HA 0.077 4.428 4.340 0.018 0.000 0.218 679 L C 2.212 178.974 176.870 -0.179 0.000 1.125 679 L CA 0.381 55.130 54.840 -0.152 0.000 0.835 679 L CB -0.022 41.939 42.059 -0.162 0.000 0.953 679 L HN 0.004 nan 8.230 nan 0.000 0.454 680 M N -1.211 118.226 119.600 -0.271 0.000 2.556 680 M HA 0.048 4.539 4.480 0.018 0.000 0.264 680 M C 0.721 176.893 176.300 -0.213 0.000 1.163 680 M CA 0.827 55.976 55.300 -0.252 0.000 1.186 680 M CB 0.334 32.710 32.600 -0.373 0.000 1.321 680 M HN 0.036 nan 8.290 nan 0.000 0.485 681 L N 2.117 123.151 121.223 -0.315 0.000 2.536 681 L HA 0.248 4.598 4.340 0.018 0.000 0.242 681 L C -0.944 175.884 176.870 -0.070 0.000 1.280 681 L CA -0.580 53.970 54.840 -0.484 0.000 1.221 681 L CB -0.304 41.374 42.059 -0.634 0.000 1.449 681 L HN -0.046 nan 8.230 nan 0.000 0.405 682 V N 0.943 120.960 119.914 0.171 0.000 2.417 682 V HA 0.290 4.421 4.120 0.018 0.000 0.291 682 V C 1.134 177.437 176.094 0.347 0.000 1.024 682 V CA -0.607 61.819 62.300 0.209 0.000 0.861 682 V CB 1.864 33.748 31.823 0.102 0.000 0.985 682 V HN 0.548 nan 8.190 nan 0.000 0.436 683 R N 1.598 122.252 120.500 0.258 0.000 2.073 683 R HA -0.088 4.263 4.340 0.018 0.000 0.234 683 R C 0.751 177.063 176.300 0.019 0.000 1.134 683 R CA 0.992 57.156 56.100 0.105 0.000 0.952 683 R CB 0.167 30.499 30.300 0.053 0.000 0.850 683 R HN 0.706 nan 8.270 nan 0.000 0.433 684 E N 1.841 122.066 120.200 0.041 0.000 2.129 684 E HA 0.037 4.397 4.350 0.018 0.000 0.283 684 E C -1.855 174.764 176.600 0.031 0.000 1.080 684 E CA -2.437 53.974 56.400 0.018 0.000 0.867 684 E CB 1.113 30.825 29.700 0.019 0.000 1.056 684 E HN -0.077 nan 8.360 nan 0.000 0.404 685 P HA -0.189 nan 4.420 nan 0.000 0.218 685 P C 0.909 178.227 177.300 0.029 0.000 1.148 685 P CA 1.313 64.430 63.100 0.029 0.000 0.822 685 P CB 0.040 31.749 31.700 0.014 0.000 0.784 686 S N -1.224 114.488 115.700 0.021 0.000 2.474 686 S HA -0.090 4.391 4.470 0.018 0.000 0.235 686 S C 1.703 176.317 174.600 0.023 0.000 0.997 686 S CA 0.695 58.906 58.200 0.019 0.000 0.949 686 S CB -0.746 62.463 63.200 0.013 0.000 0.766 686 S HN 0.099 nan 8.310 nan 0.000 0.517 687 Q N 0.394 120.212 119.800 0.029 0.000 2.282 687 Q HA 0.319 4.670 4.340 0.018 0.000 0.206 687 Q C 0.285 176.305 176.000 0.033 0.000 0.878 687 Q CA -0.014 55.807 55.803 0.030 0.000 0.944 687 Q CB 0.319 29.075 28.738 0.030 0.000 1.100 687 Q HN 0.581 nan 8.270 nan 0.000 0.509 688 R N 0.479 121.003 120.500 0.040 0.000 2.410 688 R HA 0.480 4.831 4.340 0.018 0.000 0.288 688 R C -0.405 175.908 176.300 0.021 0.000 1.051 688 R CA -0.091 56.032 56.100 0.039 0.000 1.021 688 R CB 0.848 31.192 30.300 0.073 0.000 1.032 688 R HN 0.032 nan 8.270 nan 0.000 0.481 689 A N 2.338 125.156 122.820 -0.004 0.000 2.425 689 A HA 0.159 4.489 4.320 0.018 0.000 0.242 689 A C 0.289 177.885 177.584 0.018 0.000 1.077 689 A CA -0.047 51.991 52.037 0.002 0.000 0.781 689 A CB 0.233 19.215 19.000 -0.030 0.000 1.020 689 A HN 0.847 nan 8.150 nan 0.000 0.494 690 T N -1.180 113.399 114.554 0.041 0.000 2.847 690 T HA 0.521 4.882 4.350 0.018 0.000 0.279 690 T C 1.320 176.069 174.700 0.081 0.000 0.984 690 T CA -0.054 62.088 62.100 0.070 0.000 0.988 690 T CB 1.165 70.077 68.868 0.074 0.000 1.040 690 T HN 1.239 nan 8.240 nan 0.000 0.528 691 A N 0.448 123.342 122.820 0.124 0.000 1.908 691 A HA -0.108 4.222 4.320 0.018 0.000 0.218 691 A C 2.384 180.020 177.584 0.086 0.000 1.181 691 A CA 1.970 54.061 52.037 0.091 0.000 0.627 691 A CB -1.281 17.752 19.000 0.055 0.000 0.818 691 A HN 0.852 nan 8.150 nan 0.000 0.445 692 Q N 0.098 119.951 119.800 0.089 0.000 2.084 692 Q HA -0.176 4.174 4.340 0.018 0.000 0.202 692 Q C 1.811 177.864 176.000 0.089 0.000 0.978 692 Q CA 2.287 58.140 55.803 0.083 0.000 0.844 692 Q CB -0.382 28.401 28.738 0.075 0.000 0.898 692 Q HN 0.773 nan 8.270 nan 0.000 0.426 693 E N -0.500 119.752 120.200 0.086 0.000 2.077 693 E HA -0.147 4.213 4.350 0.018 0.000 0.193 693 E C 1.973 178.654 176.600 0.135 0.000 0.989 693 E CA 1.235 57.692 56.400 0.095 0.000 0.800 693 E CB -0.155 29.592 29.700 0.077 0.000 0.746 693 E HN 0.337 nan 8.360 nan 0.000 0.452 694 L N 0.717 122.018 121.223 0.130 0.000 2.191 694 L HA -0.171 4.180 4.340 0.018 0.000 0.212 694 L C 2.298 179.345 176.870 0.296 0.000 1.103 694 L CA 0.605 55.571 54.840 0.209 0.000 0.769 694 L CB -0.263 41.852 42.059 0.094 0.000 0.908 694 L HN 0.168 nan 8.230 nan 0.000 0.438 695 L N -0.400 120.939 121.223 0.193 0.000 2.191 695 L HA -0.139 4.212 4.340 0.018 0.000 0.212 695 L C 2.275 179.234 176.870 0.149 0.000 1.103 695 L CA 1.134 56.070 54.840 0.161 0.000 0.769 695 L CB -0.713 41.412 42.059 0.110 0.000 0.908 695 L HN 0.334 nan 8.230 nan 0.000 0.438 696 G N -2.754 106.139 108.800 0.154 0.000 2.985 696 G HA2 -0.094 3.876 3.960 0.018 0.000 0.209 696 G HA3 -0.094 3.876 3.960 0.018 0.000 0.209 696 G C 0.549 175.534 174.900 0.142 0.000 1.165 696 G CA -0.300 44.871 45.100 0.118 0.000 0.776 696 G HN 0.267 nan 8.290 nan 0.000 0.541 697 H N 1.160 120.324 119.070 0.156 0.000 2.764 697 H HA 0.107 4.674 4.556 0.018 0.000 0.341 697 H C -1.397 174.001 175.328 0.117 0.000 1.072 697 H CA -1.258 54.907 56.048 0.193 0.000 1.444 697 H CB 2.051 32.060 29.762 0.412 0.000 1.458 697 H HN -0.059 nan 8.280 nan 0.000 0.572 698 P HA -0.190 nan 4.420 nan 0.000 0.218 698 P C 1.405 178.756 177.300 0.085 0.000 1.146 698 P CA 0.856 63.915 63.100 -0.068 0.000 0.813 698 P CB -0.178 31.430 31.700 -0.152 0.000 0.778 699 F N 0.594 120.658 119.950 0.190 0.000 2.154 699 F HA -0.172 4.365 4.527 0.017 0.000 0.301 699 F C 1.704 177.399 175.800 -0.175 0.000 1.087 699 F CA 1.436 59.410 58.000 -0.044 0.000 1.274 699 F CB -0.914 37.892 39.000 -0.323 0.000 1.009 699 F HN -0.212 nan 8.300 nan 0.000 0.485 700 L N 0.029 121.066 121.223 -0.311 0.000 2.551 700 L HA -0.119 4.232 4.340 0.018 0.000 0.228 700 L C 2.062 178.770 176.870 -0.270 0.000 1.153 700 L CA 0.677 55.288 54.840 -0.381 0.000 0.851 700 L CB -0.691 41.282 42.059 -0.142 0.000 0.959 700 L HN 0.105 nan 8.230 nan 0.000 0.451 701 K N 0.468 120.751 120.400 -0.196 0.000 2.280 701 K HA -0.092 4.238 4.320 0.018 0.000 0.202 701 K C 1.829 178.317 176.600 -0.188 0.000 1.047 701 K CA 0.928 57.127 56.287 -0.146 0.000 0.942 701 K CB -0.057 32.388 32.500 -0.092 0.000 0.739 701 K HN 0.362 nan 8.250 nan 0.000 0.457 702 L N 0.888 121.928 121.223 -0.303 0.000 2.478 702 L HA 0.043 4.394 4.340 0.018 0.000 0.223 702 L C 1.003 177.707 176.870 -0.278 0.000 1.140 702 L CA -0.496 54.168 54.840 -0.293 0.000 0.842 702 L CB -0.444 41.388 42.059 -0.378 0.000 0.953 702 L HN 0.043 nan 8.230 nan 0.000 0.452 703 A N 0.472 123.114 122.820 -0.297 0.000 2.531 703 A HA 0.430 4.760 4.320 0.018 0.000 0.236 703 A C 0.644 178.146 177.584 -0.137 0.000 1.062 703 A CA 0.626 52.533 52.037 -0.217 0.000 0.760 703 A CB -0.002 18.887 19.000 -0.185 0.000 0.995 703 A HN 0.272 nan 8.150 nan 0.000 0.501 704 G N 1.022 109.758 108.800 -0.107 0.000 2.932 704 G HA2 0.740 4.711 3.960 0.018 0.000 0.283 704 G HA3 0.740 4.711 3.960 0.018 0.000 0.283 704 G C -2.708 172.156 174.900 -0.060 0.000 1.336 704 G CA -1.350 43.704 45.100 -0.076 0.000 1.056 704 G HN 0.654 nan 8.290 nan 0.000 0.522 705 P HA 0.296 nan 4.420 nan 0.000 0.276 705 P C -2.161 175.116 177.300 -0.038 0.000 1.261 705 P CA -1.283 61.792 63.100 -0.040 0.000 0.800 705 P CB 1.366 33.045 31.700 -0.035 0.000 1.066 706 P HA -0.191 nan 4.420 nan 0.000 0.217 706 P C 1.736 179.017 177.300 -0.032 0.000 1.148 706 P CA 1.953 65.034 63.100 -0.032 0.000 0.828 706 P CB -0.413 31.269 31.700 -0.030 0.000 0.783 707 S N -0.843 114.839 115.700 -0.030 0.000 2.440 707 S HA -0.222 4.258 4.470 0.018 0.000 0.238 707 S C 2.078 176.660 174.600 -0.029 0.000 1.010 707 S CA 1.326 59.509 58.200 -0.028 0.000 0.972 707 S CB -2.040 61.145 63.200 -0.026 0.000 0.774 707 S HN 0.446 nan 8.310 nan 0.000 0.501 708 C N 0.294 119.575 119.300 -0.032 0.000 2.456 708 C HA 0.338 4.808 4.460 0.018 0.000 0.279 708 C C 2.221 177.194 174.990 -0.030 0.000 1.427 708 C CA -0.403 58.596 59.018 -0.032 0.000 1.778 708 C CB -1.360 26.356 27.740 -0.039 0.000 1.842 708 C HN 0.516 nan 8.230 nan 0.000 0.531 709 I N 1.109 121.660 120.570 -0.031 0.000 2.867 709 I HA -0.001 4.179 4.170 0.018 0.000 0.265 709 I C 2.677 178.775 176.117 -0.031 0.000 1.162 709 I CA 0.810 62.092 61.300 -0.030 0.000 1.471 709 I CB -0.997 36.984 38.000 -0.031 0.000 1.123 709 I HN 0.191 nan 8.210 nan 0.000 0.440 710 V N 2.785 122.680 119.914 -0.032 0.000 2.278 710 V HA -0.208 3.922 4.120 0.018 0.000 0.251 710 V C -0.212 175.862 176.094 -0.034 0.000 1.062 710 V CA 2.277 64.556 62.300 -0.035 0.000 1.038 710 V CB -2.051 29.753 31.823 -0.032 0.000 0.646 710 V HN 0.280 nan 8.190 nan 0.000 0.447 711 P HA -0.100 nan 4.420 nan 0.000 0.223 711 P C 1.656 178.942 177.300 -0.023 0.000 1.144 711 P CA 1.207 64.293 63.100 -0.023 0.000 0.783 711 P CB -0.069 31.622 31.700 -0.015 0.000 0.771 712 L N -2.641 118.568 121.223 -0.024 0.000 2.341 712 L HA 0.062 4.413 4.340 0.018 0.000 0.214 712 L C 1.337 178.175 176.870 -0.052 0.000 1.115 712 L CA 0.303 55.131 54.840 -0.020 0.000 0.820 712 L CB -0.490 41.561 42.059 -0.014 0.000 0.944 712 L HN 0.016 nan 8.230 nan 0.000 0.452 713 M N 0.512 120.073 119.600 -0.064 0.000 2.200 713 M HA 0.158 4.649 4.480 0.018 0.000 0.355 713 M C -0.179 176.046 176.300 -0.125 0.000 1.283 713 M CA 0.711 55.959 55.300 -0.087 0.000 1.124 713 M CB 0.679 33.234 32.600 -0.076 0.000 1.625 713 M HN 0.037 nan 8.290 nan 0.000 0.463 714 R N 2.820 123.220 120.500 -0.167 0.000 2.639 714 R HA 0.277 4.627 4.340 0.018 0.000 0.273 714 R C -1.197 174.943 176.300 -0.266 0.000 1.732 714 R CA -0.453 55.503 56.100 -0.240 0.000 1.586 714 R CB 0.999 31.108 30.300 -0.318 0.000 1.263 714 R HN 0.567 nan 8.270 nan 0.000 0.615 715 Q N 1.673 121.332 119.800 -0.234 0.000 2.305 715 Q HA 0.269 4.619 4.340 0.018 0.000 0.271 715 Q C -0.905 174.992 176.000 -0.172 0.000 1.046 715 Q CA -0.842 54.844 55.803 -0.194 0.000 0.798 715 Q CB 2.216 30.905 28.738 -0.082 0.000 1.286 715 Q HN 0.269 nan 8.270 nan 0.000 0.435 716 Y N 0.369 120.669 120.300 -0.000 0.000 2.578 716 Y HA 0.097 4.657 4.550 0.017 0.000 0.339 716 Y C 1.078 176.997 175.900 0.031 0.000 1.231 716 Y CA 0.145 58.252 58.100 0.011 0.000 1.461 716 Y CB 0.498 38.966 38.460 0.014 0.000 1.323 716 Y HN 0.185 nan 8.280 nan 0.000 0.590 717 R N 0.534 121.159 120.500 0.208 0.000 2.460 717 R HA 0.823 5.174 4.340 0.018 0.000 0.303 717 R C -0.085 176.299 176.300 0.140 0.000 0.968 717 R CA -0.409 55.779 56.100 0.148 0.000 0.889 717 R CB 0.210 30.569 30.300 0.099 0.000 1.123 717 R HN 1.140 nan 8.270 nan 0.000 0.455 718 H N 0.000 119.167 119.070 0.161 0.000 2.539 718 H HA 0.000 4.567 4.556 0.018 0.000 0.296 718 H CA 0.000 56.111 56.048 0.106 0.000 1.023 718 H CB 0.000 nan 29.762 nan 0.000 1.292 718 H HN 0.000 nan 8.280 nan 0.000 0.496