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 2pze_1_B DATA FIRST_RESID 389 DATA SEQUENCE TTEVVMENVT AFWEEGXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXGT DATA SEQUENCE PVLKDINFKI ERGQLLAVAG STGAGKTSLL MMIMGELEPS EGKIKHSGRI DATA SEQUENCE SFCSQFSWIM PGTIKENIIF GVSYDEYRYR SVIKACQLEE DISKFAEKDN DATA SEQUENCE IVLGEGGITL SGGQRARISL ARAVYKDADL YLLDSPFGYL DVLTEKEIFE DATA SEQUENCE SCVCKLMANK TRILVTSKME HLKKADKILI LHEGSSYFYG TFSELQNLQP DATA SEQUENCE D 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 389 T HA 0.000 nan 4.350 nan 0.000 0.228 389 T C 0.000 174.728 174.700 0.047 0.000 1.109 389 T CA 0.000 62.120 62.100 0.034 0.000 1.349 389 T CB 0.000 68.884 68.868 0.026 0.000 0.612 390 T N 2.742 117.323 114.554 0.045 0.000 2.780 390 T HA 0.451 4.801 4.350 -0.000 0.000 0.294 390 T C 0.714 175.455 174.700 0.069 0.000 0.949 390 T CA -0.478 61.657 62.100 0.059 0.000 1.074 390 T CB 1.344 70.239 68.868 0.045 0.000 0.910 390 T HN 0.611 nan 8.240 nan 0.000 0.501 391 E N 1.623 121.885 120.200 0.103 0.000 2.244 391 E HA 0.137 4.487 4.350 -0.000 0.000 0.196 391 E C 0.252 176.980 176.600 0.212 0.000 0.939 391 E CA 0.598 57.088 56.400 0.151 0.000 0.884 391 E CB 0.616 30.420 29.700 0.174 0.000 0.850 391 E HN 0.384 nan 8.360 nan 0.000 0.481 392 V N 1.622 121.631 119.914 0.159 0.000 2.638 392 V HA 0.378 4.497 4.120 -0.000 0.000 0.306 392 V C -0.355 175.736 176.094 -0.005 0.000 1.052 392 V CA -0.827 61.541 62.300 0.113 0.000 0.885 392 V CB 2.246 34.155 31.823 0.144 0.000 0.999 392 V HN -0.208 nan 8.190 nan 0.000 0.424 393 V N 5.244 125.089 119.914 -0.114 0.000 2.588 393 V HA 0.572 4.691 4.120 -0.000 0.000 0.304 393 V C -0.308 175.543 176.094 -0.404 0.000 1.042 393 V CA -0.481 61.675 62.300 -0.239 0.000 0.877 393 V CB 2.035 33.783 31.823 -0.125 0.000 0.996 393 V HN 0.840 nan 8.190 nan 0.000 0.425 394 M N 3.860 123.057 119.600 -0.672 0.000 2.243 394 M HA 0.549 5.028 4.480 -0.000 0.000 0.324 394 M C -0.662 175.417 176.300 -0.369 0.000 1.031 394 M CA -0.326 54.637 55.300 -0.562 0.000 0.949 394 M CB 2.226 34.350 32.600 -0.793 0.000 1.615 394 M HN 0.739 nan 8.290 nan 0.000 0.430 395 E N 3.343 123.406 120.200 -0.227 0.000 2.216 395 E HA 0.191 4.541 4.350 -0.000 0.000 0.260 395 E C -0.309 176.222 176.600 -0.115 0.000 0.880 395 E CA -0.133 56.176 56.400 -0.151 0.000 0.765 395 E CB 0.993 30.627 29.700 -0.109 0.000 1.174 395 E HN 0.865 nan 8.360 nan 0.000 0.417 396 N N 3.127 121.769 118.700 -0.097 0.000 2.735 396 N HA -0.167 4.572 4.740 -0.000 0.000 0.248 396 N C -1.073 174.394 175.510 -0.072 0.000 1.083 396 N CA 0.163 53.172 53.050 -0.069 0.000 0.703 396 N CB -0.333 38.124 38.487 -0.050 0.000 1.005 396 N HN 0.163 nan 8.380 nan 0.000 0.550 397 V N 1.428 121.285 119.914 -0.094 0.000 2.488 397 V HA 0.283 4.403 4.120 -0.000 0.000 0.277 397 V C 0.765 176.803 176.094 -0.094 0.000 1.046 397 V CA 0.382 62.624 62.300 -0.097 0.000 0.986 397 V CB 1.555 33.305 31.823 -0.121 0.000 0.989 397 V HN 0.202 nan 8.190 nan 0.000 0.475 398 T N 4.168 118.666 114.554 -0.094 0.000 2.893 398 T HA 0.799 5.149 4.350 -0.000 0.000 0.293 398 T C -0.434 174.165 174.700 -0.168 0.000 1.027 398 T CA -0.310 61.705 62.100 -0.142 0.000 0.988 398 T CB 1.812 70.622 68.868 -0.096 0.000 1.043 398 T HN 0.960 nan 8.240 nan 0.000 0.461 399 A N 2.309 124.935 122.820 -0.324 0.000 2.539 399 A HA 0.886 5.206 4.320 -0.000 0.000 0.296 399 A C -1.892 175.366 177.584 -0.544 0.000 1.073 399 A CA -0.716 51.138 52.037 -0.306 0.000 0.700 399 A CB 1.159 19.971 19.000 -0.312 0.000 1.296 399 A HN 0.660 nan 8.150 nan 0.000 0.405 400 F N -0.122 119.705 119.950 -0.206 0.000 2.507 400 F HA 0.469 4.995 4.527 -0.001 0.000 0.325 400 F C 0.400 176.093 175.800 -0.178 0.000 1.116 400 F CA -0.186 57.731 58.000 -0.138 0.000 0.930 400 F CB 1.832 40.804 39.000 -0.046 0.000 1.146 400 F HN 0.834 nan 8.300 nan 0.000 0.447 401 W N 0.632 122.023 121.300 0.151 0.000 2.523 401 W HA 0.162 4.822 4.660 -0.000 0.000 0.278 401 W C 1.053 177.641 176.519 0.115 0.000 1.236 401 W CA 0.813 58.219 57.345 0.102 0.000 1.306 401 W CB 0.126 29.622 29.460 0.060 0.000 1.101 401 W HN 0.564 nan 8.180 nan 0.000 0.577 402 E N 1.306 121.731 120.200 0.374 0.000 2.134 402 E HA 0.433 4.783 4.350 -0.000 0.000 0.278 402 E C 0.843 177.533 176.600 0.151 0.000 0.959 402 E CA 0.433 56.977 56.400 0.240 0.000 0.783 402 E CB 0.212 30.038 29.700 0.210 0.000 1.095 402 E HN 0.273 nan 8.360 nan 0.000 0.399 403 E N 1.606 121.848 120.200 0.070 0.000 2.246 403 E HA -0.108 4.242 4.350 -0.000 0.000 0.232 403 E C 1.310 177.827 176.600 -0.138 0.000 1.087 403 E CA 2.339 58.723 56.400 -0.027 0.000 0.964 403 E CB -0.669 29.023 29.700 -0.013 0.000 0.827 403 E HN 1.550 nan 8.360 nan 0.000 0.476 438 T N 2.663 117.352 114.554 0.225 0.000 2.901 438 T HA 0.536 4.886 4.350 -0.000 0.000 0.301 438 T C -1.992 172.748 174.700 0.067 0.000 1.012 438 T CA -0.839 61.359 62.100 0.164 0.000 1.135 438 T CB 0.775 69.691 68.868 0.079 0.000 0.936 438 T HN 0.377 nan 8.240 nan 0.000 0.539 439 P HA 0.108 nan 4.420 nan 0.000 0.271 439 P C 0.757 177.867 177.300 -0.317 0.000 1.216 439 P CA -0.299 62.367 63.100 -0.723 0.000 0.776 439 P CB 1.069 32.256 31.700 -0.855 0.000 0.881 440 V N 3.141 122.879 119.914 -0.292 0.000 2.788 440 V HA 0.077 4.197 4.120 -0.000 0.000 0.251 440 V C 0.629 176.646 176.094 -0.129 0.000 1.068 440 V CA 1.218 63.455 62.300 -0.106 0.000 1.090 440 V CB -0.355 31.478 31.823 0.016 0.000 0.710 440 V HN 0.343 nan 8.190 nan 0.000 0.467 441 L N 0.400 121.491 121.223 -0.221 0.000 2.445 441 L HA 0.566 4.906 4.340 -0.000 0.000 0.262 441 L C -0.801 175.954 176.870 -0.192 0.000 0.974 441 L CA -0.457 54.291 54.840 -0.154 0.000 0.822 441 L CB 2.205 44.187 42.059 -0.129 0.000 1.339 441 L HN -0.107 nan 8.230 nan 0.000 0.409 442 K N 1.984 122.313 120.400 -0.118 0.000 2.535 442 K HA 0.327 4.646 4.320 -0.000 0.000 0.250 442 K C -1.325 175.241 176.600 -0.056 0.000 0.948 442 K CA -0.513 55.710 56.287 -0.107 0.000 0.796 442 K CB 1.256 33.699 32.500 -0.095 0.000 1.216 442 K HN 0.598 nan 8.250 nan 0.000 0.432 443 D N 2.827 123.193 120.400 -0.056 0.000 2.689 443 D HA -0.190 4.449 4.640 -0.000 0.000 0.237 443 D C -0.264 176.013 176.300 -0.039 0.000 1.148 443 D CA 0.887 54.863 54.000 -0.040 0.000 0.656 443 D CB -0.696 40.092 40.800 -0.021 0.000 1.050 443 D HN 0.330 nan 8.370 nan 0.000 0.426 444 I N 0.989 121.528 120.570 -0.051 0.000 2.395 444 I HA 0.193 4.363 4.170 -0.000 0.000 0.289 444 I C 0.789 176.848 176.117 -0.096 0.000 1.023 444 I CA 0.008 61.285 61.300 -0.038 0.000 1.350 444 I CB 0.791 38.794 38.000 0.005 0.000 1.409 444 I HN -0.036 nan 8.210 nan 0.000 0.507 445 N N 7.676 126.305 118.700 -0.117 0.000 2.371 445 N HA 0.601 5.341 4.740 -0.000 0.000 0.291 445 N C -1.088 174.222 175.510 -0.333 0.000 1.053 445 N CA -0.276 52.651 53.050 -0.205 0.000 0.870 445 N CB 2.936 41.349 38.487 -0.123 0.000 1.503 445 N HN 0.514 nan 8.380 nan 0.000 0.485 446 F N -0.703 118.995 119.950 -0.421 0.000 2.741 446 F HA 0.595 5.121 4.527 -0.000 0.000 0.311 446 F C -1.804 173.910 175.800 -0.144 0.000 1.149 446 F CA -1.005 56.652 58.000 -0.571 0.000 0.930 446 F CB 1.375 39.893 39.000 -0.803 0.000 1.312 446 F HN 0.046 nan 8.300 nan 0.000 0.450 447 K N 2.248 122.827 120.400 0.299 0.000 2.501 447 K HA 0.735 5.054 4.320 -0.000 0.000 0.252 447 K C -1.744 175.069 176.600 0.355 0.000 0.934 447 K CA -0.710 55.707 56.287 0.216 0.000 0.797 447 K CB 3.137 35.722 32.500 0.143 0.000 1.270 447 K HN 0.679 nan 8.250 nan 0.000 0.431 448 I N 2.412 123.152 120.570 0.283 0.000 2.436 448 I HA 0.228 4.398 4.170 -0.000 0.000 0.289 448 I C -0.026 176.187 176.117 0.159 0.000 1.010 448 I CA -0.935 60.506 61.300 0.235 0.000 1.098 448 I CB 1.687 39.831 38.000 0.239 0.000 1.266 448 I HN 0.382 nan 8.210 nan 0.000 0.434 449 E N 5.208 125.486 120.200 0.130 0.000 2.318 449 E HA 0.322 4.672 4.350 -0.000 0.000 0.265 449 E C -0.136 176.521 176.600 0.096 0.000 1.069 449 E CA -0.798 55.661 56.400 0.100 0.000 0.893 449 E CB 0.917 30.666 29.700 0.081 0.000 1.076 449 E HN 0.397 nan 8.360 nan 0.000 0.414 450 R N 0.072 120.623 120.500 0.084 0.000 2.494 450 R HA 0.005 4.344 4.340 -0.000 0.000 0.291 450 R C 0.996 177.340 176.300 0.073 0.000 0.953 450 R CA 1.484 57.633 56.100 0.081 0.000 1.098 450 R CB -0.233 30.107 30.300 0.066 0.000 0.911 450 R HN 0.891 nan 8.270 nan 0.000 0.407 451 G N 2.336 111.184 108.800 0.080 0.000 2.175 451 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 451 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 451 G C 0.098 175.034 174.900 0.059 0.000 0.982 451 G CA -0.113 45.025 45.100 0.063 0.000 0.641 451 G HN 0.585 nan 8.290 nan 0.000 0.527 452 Q N -0.512 119.333 119.800 0.075 0.000 2.260 452 Q HA 0.627 4.966 4.340 -0.000 0.000 0.242 452 Q C -0.366 175.680 176.000 0.076 0.000 0.932 452 Q CA -0.722 55.126 55.803 0.074 0.000 0.891 452 Q CB 1.824 30.616 28.738 0.090 0.000 1.222 452 Q HN 0.324 nan 8.270 nan 0.000 0.453 453 L N 3.341 124.606 121.223 0.068 0.000 2.265 453 L HA 0.363 4.703 4.340 -0.000 0.000 0.289 453 L C -1.495 175.429 176.870 0.089 0.000 1.033 453 L CA -0.447 54.437 54.840 0.074 0.000 0.814 453 L CB 0.899 42.996 42.059 0.064 0.000 1.203 453 L HN 0.469 nan 8.230 nan 0.000 0.423 454 L N 5.759 127.029 121.223 0.078 0.000 2.282 454 L HA 0.826 5.166 4.340 -0.000 0.000 0.288 454 L C -0.261 176.644 176.870 0.058 0.000 1.033 454 L CA -0.120 54.755 54.840 0.058 0.000 0.807 454 L CB 1.234 43.284 42.059 -0.015 0.000 1.209 454 L HN 0.768 nan 8.230 nan 0.000 0.423 455 A N 5.211 128.085 122.820 0.089 0.000 2.290 455 A HA 0.707 5.027 4.320 -0.000 0.000 0.310 455 A C -0.920 176.707 177.584 0.071 0.000 1.202 455 A CA -0.528 51.568 52.037 0.099 0.000 0.837 455 A CB 0.921 20.005 19.000 0.140 0.000 1.139 455 A HN 0.551 nan 8.150 nan 0.000 0.509 456 V N 2.310 122.252 119.914 0.047 0.000 2.357 456 V HA 0.649 4.769 4.120 -0.000 0.000 0.284 456 V C 0.515 176.645 176.094 0.060 0.000 1.018 456 V CA -0.036 62.282 62.300 0.031 0.000 0.841 456 V CB 0.828 32.641 31.823 -0.017 0.000 0.991 456 V HN 1.179 nan 8.190 nan 0.000 0.437 457 A N 3.614 126.484 122.820 0.084 0.000 2.346 457 A HA 1.086 5.406 4.320 -0.000 0.000 0.313 457 A C 0.185 177.813 177.584 0.073 0.000 1.140 457 A CA -0.208 51.876 52.037 0.078 0.000 0.826 457 A CB 1.948 21.003 19.000 0.092 0.000 1.332 457 A HN 1.827 nan 8.150 nan 0.000 0.457 458 G N -0.732 108.097 108.800 0.049 0.000 2.321 458 G HA2 0.545 4.505 3.960 -0.000 0.000 0.339 458 G HA3 0.545 4.505 3.960 -0.000 0.000 0.339 458 G C -0.328 174.588 174.900 0.026 0.000 1.518 458 G CA -0.094 45.032 45.100 0.044 0.000 0.994 458 G HN 1.828 nan 8.290 nan 0.000 0.668 459 S N -0.646 115.070 115.700 0.026 0.000 2.617 459 S HA 0.650 5.120 4.470 -0.000 0.000 0.259 459 S C 0.906 175.509 174.600 0.006 0.000 1.301 459 S CA 0.503 58.710 58.200 0.012 0.000 0.984 459 S CB 1.371 64.582 63.200 0.018 0.000 0.954 459 S HN 1.848 nan 8.310 nan 0.000 0.572 460 T N 0.231 114.784 114.554 -0.002 0.000 2.905 460 T HA 0.379 4.729 4.350 -0.000 0.000 0.299 460 T C 1.530 176.227 174.700 -0.005 0.000 1.024 460 T CA 1.317 63.413 62.100 -0.007 0.000 1.151 460 T CB -1.072 67.788 68.868 -0.014 0.000 0.987 460 T HN 1.952 nan 8.240 nan 0.000 0.535 461 G N 3.069 111.870 108.800 0.001 0.000 2.179 461 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.260 461 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.260 461 G C 1.131 176.033 174.900 0.004 0.000 0.977 461 G CA 0.537 45.641 45.100 0.005 0.000 0.641 461 G HN 1.351 nan 8.290 nan 0.000 0.533 462 A N -0.330 122.492 122.820 0.004 0.000 2.067 462 A HA 0.471 4.790 4.320 -0.000 0.000 0.219 462 A C 2.645 180.241 177.584 0.021 0.000 1.158 462 A CA 2.380 54.415 52.037 -0.003 0.000 0.661 462 A CB -0.400 18.612 19.000 0.019 0.000 0.801 462 A HN 2.523 nan 8.150 nan 0.000 0.452 463 G N -1.455 107.374 108.800 0.049 0.000 2.159 463 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.170 463 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.170 463 G C 0.766 175.713 174.900 0.078 0.000 1.007 463 G CA 0.474 45.619 45.100 0.074 0.000 0.672 463 G HN 0.464 nan 8.290 nan 0.000 0.507 464 K N -0.092 120.350 120.400 0.069 0.000 2.002 464 K HA -0.043 4.276 4.320 -0.000 0.000 0.209 464 K C 2.508 179.161 176.600 0.088 0.000 1.048 464 K CA 1.883 58.209 56.287 0.064 0.000 0.930 464 K CB -0.387 32.145 32.500 0.053 0.000 0.714 464 K HN 0.255 nan 8.250 nan 0.000 0.438 465 T N 1.103 115.726 114.554 0.115 0.000 2.746 465 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 465 T C 2.128 176.931 174.700 0.170 0.000 1.039 465 T CA 1.464 63.658 62.100 0.157 0.000 1.142 465 T CB -0.214 68.763 68.868 0.180 0.000 0.866 465 T HN 0.145 nan 8.240 nan 0.000 0.444 466 S N 1.288 117.118 115.700 0.217 0.000 2.383 466 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 466 S C 1.925 176.579 174.600 0.090 0.000 1.030 466 S CA 0.832 59.193 58.200 0.268 0.000 1.002 466 S CB -0.503 62.896 63.200 0.332 0.000 0.829 466 S HN 0.295 nan 8.310 nan 0.000 0.467 467 L N 1.872 123.134 121.223 0.064 0.000 2.017 467 L HA -0.047 4.292 4.340 -0.000 0.000 0.208 467 L C 1.964 178.849 176.870 0.025 0.000 1.073 467 L CA 1.601 56.465 54.840 0.040 0.000 0.745 467 L CB -0.540 41.552 42.059 0.056 0.000 0.894 467 L HN 0.291 nan 8.230 nan 0.000 0.432 468 L N -1.564 119.669 121.223 0.017 0.000 2.042 468 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 468 L C 2.573 179.363 176.870 -0.133 0.000 1.076 468 L CA 1.106 55.912 54.840 -0.057 0.000 0.749 468 L CB -0.743 41.285 42.059 -0.052 0.000 0.893 468 L HN 0.336 nan 8.230 nan 0.000 0.432 469 M N -0.836 118.722 119.600 -0.070 0.000 2.159 469 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 469 M C 2.327 178.584 176.300 -0.072 0.000 1.063 469 M CA 1.786 57.055 55.300 -0.053 0.000 1.110 469 M CB -0.808 31.884 32.600 0.154 0.000 1.374 469 M HN 0.325 nan 8.290 nan 0.000 0.411 470 M N -0.556 118.997 119.600 -0.079 0.000 2.117 470 M HA -0.183 4.297 4.480 -0.000 0.000 0.262 470 M C 2.182 178.439 176.300 -0.071 0.000 1.065 470 M CA 1.531 56.774 55.300 -0.096 0.000 1.114 470 M CB -0.625 31.916 32.600 -0.099 0.000 1.361 470 M HN 0.191 nan 8.290 nan 0.000 0.408 471 I N -0.027 120.506 120.570 -0.061 0.000 2.286 471 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 471 I C 2.271 178.346 176.117 -0.070 0.000 1.115 471 I CA 1.289 62.550 61.300 -0.065 0.000 1.392 471 I CB -0.262 37.694 38.000 -0.074 0.000 1.065 471 I HN 0.344 nan 8.210 nan 0.000 0.418 472 M N -0.184 119.355 119.600 -0.103 0.000 2.595 472 M HA 0.135 4.614 4.480 -0.000 0.000 0.248 472 M C 1.429 177.700 176.300 -0.049 0.000 1.119 472 M CA 0.786 56.029 55.300 -0.094 0.000 1.079 472 M CB 0.290 32.778 32.600 -0.186 0.000 1.472 472 M HN 0.465 nan 8.290 nan 0.000 0.501 473 G N 0.444 109.217 108.800 -0.045 0.000 2.141 473 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.242 473 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.242 473 G C 0.572 175.457 174.900 -0.024 0.000 0.982 473 G CA 0.240 45.321 45.100 -0.031 0.000 0.662 473 G HN 0.455 nan 8.290 nan 0.000 0.527 474 E N -1.215 118.973 120.200 -0.021 0.000 2.385 474 E HA 0.210 4.560 4.350 -0.000 0.000 0.194 474 E C 0.842 177.462 176.600 0.033 0.000 1.013 474 E CA 0.322 56.740 56.400 0.031 0.000 0.866 474 E CB 0.480 30.218 29.700 0.064 0.000 0.832 474 E HN 0.592 nan 8.360 nan 0.000 0.500 475 L N 1.658 122.825 121.223 -0.094 0.000 2.376 475 L HA 0.306 4.646 4.340 -0.000 0.000 0.275 475 L C -0.725 176.017 176.870 -0.213 0.000 0.987 475 L CA -0.473 54.186 54.840 -0.301 0.000 0.828 475 L CB 1.615 43.282 42.059 -0.654 0.000 1.249 475 L HN -0.228 nan 8.230 nan 0.000 0.409 476 E N 6.109 126.209 120.200 -0.168 0.000 2.231 476 E HA 0.436 4.785 4.350 -0.000 0.000 0.277 476 E C -2.328 174.206 176.600 -0.109 0.000 0.999 476 E CA -1.888 54.448 56.400 -0.107 0.000 0.827 476 E CB 0.854 30.518 29.700 -0.060 0.000 1.101 476 E HN 0.466 nan 8.360 nan 0.000 0.393 477 P HA 0.081 nan 4.420 nan 0.000 0.275 477 P C -0.134 177.156 177.300 -0.016 0.000 1.228 477 P CA -0.146 62.912 63.100 -0.070 0.000 0.786 477 P CB 1.159 32.816 31.700 -0.072 0.000 0.927 478 S N -0.497 115.227 115.700 0.039 0.000 2.470 478 S HA 0.152 4.621 4.470 -0.000 0.000 0.222 478 S C 0.826 175.458 174.600 0.054 0.000 1.024 478 S CA 0.847 59.101 58.200 0.090 0.000 0.931 478 S CB 0.014 63.378 63.200 0.273 0.000 0.791 478 S HN 0.782 nan 8.310 nan 0.000 0.513 479 E N -0.058 120.160 120.200 0.030 0.000 2.383 479 E HA 0.600 4.950 4.350 -0.000 0.000 0.275 479 E C 0.057 176.641 176.600 -0.026 0.000 0.918 479 E CA -0.623 55.782 56.400 0.007 0.000 0.764 479 E CB 0.696 30.408 29.700 0.021 0.000 1.252 479 E HN 0.660 nan 8.360 nan 0.000 0.449 480 G N 0.418 109.198 108.800 -0.033 0.000 2.681 480 G HA2 0.028 3.988 3.960 -0.000 0.000 0.220 480 G HA3 0.028 3.988 3.960 -0.000 0.000 0.220 480 G C 0.026 174.890 174.900 -0.061 0.000 1.353 480 G CA 0.047 45.115 45.100 -0.053 0.000 0.872 480 G HN 1.104 nan 8.290 nan 0.000 0.557 481 K N -0.760 119.592 120.400 -0.081 0.000 2.468 481 K HA 0.716 5.036 4.320 -0.000 0.000 0.252 481 K C -0.976 175.558 176.600 -0.111 0.000 0.932 481 K CA -0.974 55.264 56.287 -0.081 0.000 0.794 481 K CB 1.304 33.761 32.500 -0.071 0.000 1.241 481 K HN 0.595 nan 8.250 nan 0.000 0.428 482 I N 2.607 123.120 120.570 -0.096 0.000 2.406 482 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 482 I C -0.899 175.179 176.117 -0.065 0.000 0.999 482 I CA -0.855 60.381 61.300 -0.108 0.000 1.124 482 I CB 2.027 39.971 38.000 -0.094 0.000 1.289 482 I HN 0.296 nan 8.210 nan 0.000 0.441 483 K N 4.529 124.892 120.400 -0.062 0.000 2.323 483 K HA 0.578 4.898 4.320 -0.000 0.000 0.259 483 K C -0.971 175.664 176.600 0.058 0.000 0.947 483 K CA -0.823 55.453 56.287 -0.018 0.000 0.819 483 K CB 1.842 34.321 32.500 -0.034 0.000 1.109 483 K HN 0.688 nan 8.250 nan 0.000 0.429 484 H N -0.136 118.908 119.070 -0.043 0.000 3.129 484 H HA 0.337 4.893 4.556 0.000 0.000 0.342 484 H C -1.883 173.433 175.328 -0.020 0.000 1.092 484 H CA -0.186 55.847 56.048 -0.025 0.000 1.310 484 H CB 2.145 31.897 29.762 -0.017 0.000 1.932 484 H HN 0.624 nan 8.280 nan 0.000 0.507 485 S N 3.476 118.755 115.700 -0.701 0.000 2.756 485 S HA 0.742 5.212 4.470 -0.000 0.000 0.303 485 S C -0.559 173.647 174.600 -0.656 0.000 1.135 485 S CA 0.347 58.215 58.200 -0.552 0.000 1.066 485 S CB 0.761 63.819 63.200 -0.236 0.000 1.008 485 S HN 1.145 nan 8.310 nan 0.000 0.482 486 G N 3.061 111.541 108.800 -0.532 0.000 2.320 486 G HA2 0.287 4.247 3.960 -0.000 0.000 0.297 486 G HA3 0.287 4.247 3.960 -0.000 0.000 0.297 486 G C -1.686 173.224 174.900 0.016 0.000 1.344 486 G CA -1.070 43.918 45.100 -0.188 0.000 0.851 486 G HN 0.760 nan 8.290 nan 0.000 0.567 487 R N -0.120 120.400 120.500 0.033 0.000 2.340 487 R HA 0.610 4.949 4.340 -0.000 0.000 0.300 487 R C -0.341 175.973 176.300 0.024 0.000 1.069 487 R CA -0.448 55.669 56.100 0.029 0.000 0.984 487 R CB 0.348 30.645 30.300 -0.005 0.000 1.003 487 R HN 0.400 nan 8.270 nan 0.000 0.459 488 I N 2.338 122.923 120.570 0.025 0.000 2.392 488 I HA 0.158 4.327 4.170 -0.000 0.000 0.295 488 I C -0.017 176.068 176.117 -0.054 0.000 0.985 488 I CA -0.403 60.877 61.300 -0.033 0.000 1.221 488 I CB 2.020 40.018 38.000 -0.003 0.000 1.366 488 I HN 0.526 nan 8.210 nan 0.000 0.467 489 S N 6.276 121.886 115.700 -0.150 0.000 2.449 489 S HA 0.556 5.026 4.470 -0.000 0.000 0.310 489 S C -1.047 173.649 174.600 0.159 0.000 1.096 489 S CA -0.439 57.747 58.200 -0.023 0.000 1.095 489 S CB 0.576 63.697 63.200 -0.131 0.000 1.007 489 S HN 0.361 nan 8.310 nan 0.000 0.474 490 F N 5.550 125.519 119.950 0.032 0.000 2.493 490 F HA 0.599 5.126 4.527 -0.000 0.000 0.329 490 F C -0.547 175.287 175.800 0.057 0.000 1.126 490 F CA -1.434 56.593 58.000 0.045 0.000 0.937 490 F CB 1.029 40.052 39.000 0.039 0.000 1.146 490 F HN 0.630 nan 8.300 nan 0.000 0.442 491 C N 6.567 125.682 119.300 -0.308 0.000 2.239 491 C HA 0.693 5.152 4.460 -0.000 0.000 0.323 491 C C 0.199 174.736 174.990 -0.755 0.000 1.205 491 C CA -0.218 58.552 59.018 -0.412 0.000 1.584 491 C CB -0.917 26.721 27.740 -0.171 0.000 2.201 491 C HN 0.910 nan 8.230 nan 0.000 0.475 492 S N 3.177 118.369 115.700 -0.848 0.000 2.652 492 S HA 0.232 4.702 4.470 -0.000 0.000 0.270 492 S C 1.046 175.514 174.600 -0.220 0.000 1.243 492 S CA -0.166 57.610 58.200 -0.707 0.000 0.999 492 S CB 1.014 63.997 63.200 -0.362 0.000 0.973 492 S HN 0.889 nan 8.310 nan 0.000 0.544 493 Q N 0.454 120.213 119.800 -0.069 0.000 2.364 493 Q HA 0.021 4.361 4.340 -0.000 0.000 0.207 493 Q C -0.581 175.303 176.000 -0.192 0.000 0.970 493 Q CA 0.867 56.580 55.803 -0.151 0.000 0.888 493 Q CB -0.092 28.528 28.738 -0.196 0.000 0.951 493 Q HN 0.636 nan 8.270 nan 0.000 0.469 494 F N 0.731 120.650 119.950 -0.052 0.000 2.462 494 F HA 0.109 4.636 4.527 -0.000 0.000 0.354 494 F C 0.493 176.306 175.800 0.021 0.000 1.192 494 F CA -0.292 57.714 58.000 0.010 0.000 1.173 494 F CB 0.736 39.760 39.000 0.039 0.000 1.402 494 F HN -0.263 nan 8.300 nan 0.000 0.595 495 S N 4.274 120.055 115.700 0.134 0.000 4.053 495 S HA -0.088 4.382 4.470 -0.000 0.000 0.184 495 S C 0.165 174.853 174.600 0.147 0.000 1.324 495 S CA -0.521 57.733 58.200 0.090 0.000 0.956 495 S CB -0.533 62.693 63.200 0.044 0.000 1.503 495 S HN 0.630 nan 8.310 nan 0.000 0.440 496 W N 3.928 125.243 121.300 0.024 0.000 2.293 496 W HA 0.122 4.781 4.660 -0.001 0.000 0.342 496 W C -1.236 175.276 176.519 -0.011 0.000 1.274 496 W CA 0.137 57.497 57.345 0.024 0.000 1.290 496 W CB 0.237 29.708 29.460 0.018 0.000 1.176 496 W HN 0.162 nan 8.180 nan 0.000 0.570 497 I N 8.104 128.071 120.570 -1.005 0.000 2.534 497 I HA 0.203 4.373 4.170 -0.000 0.000 0.288 497 I C 0.148 175.465 176.117 -1.334 0.000 1.077 497 I CA -1.119 59.640 61.300 -0.902 0.000 1.051 497 I CB 1.671 39.407 38.000 -0.440 0.000 1.234 497 I HN 0.473 nan 8.210 nan 0.000 0.425 498 M N 7.656 126.804 119.600 -0.753 0.000 2.249 498 M HA 0.432 4.912 4.480 -0.000 0.000 0.351 498 M C -2.352 173.828 176.300 -0.201 0.000 1.180 498 M CA -1.238 53.848 55.300 -0.356 0.000 1.127 498 M CB 1.529 34.208 32.600 0.131 0.000 1.546 498 M HN 0.144 nan 8.290 nan 0.000 0.461 499 P HA 0.252 nan 4.420 nan 0.000 0.263 499 P C -0.425 176.851 177.300 -0.039 0.000 1.195 499 P CA 0.485 63.546 63.100 -0.066 0.000 0.762 499 P CB 0.292 31.983 31.700 -0.015 0.000 0.799 500 G N 1.588 110.356 108.800 -0.054 0.000 2.346 500 G HA2 0.207 4.167 3.960 -0.000 0.000 0.294 500 G HA3 0.207 4.167 3.960 -0.000 0.000 0.294 500 G C -0.596 174.273 174.900 -0.052 0.000 1.294 500 G CA -0.276 44.799 45.100 -0.042 0.000 0.962 500 G HN 0.622 nan 8.290 nan 0.000 0.508 501 T N -1.078 113.450 114.554 -0.043 0.000 2.828 501 T HA 0.533 4.883 4.350 -0.000 0.000 0.290 501 T C 1.913 176.599 174.700 -0.022 0.000 1.019 501 T CA 0.171 62.245 62.100 -0.043 0.000 1.031 501 T CB 0.920 69.764 68.868 -0.041 0.000 1.001 501 T HN 0.663 nan 8.240 nan 0.000 0.531 502 I N 0.687 121.250 120.570 -0.011 0.000 2.151 502 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 502 I C 2.884 179.051 176.117 0.084 0.000 1.080 502 I CA 1.728 63.050 61.300 0.036 0.000 1.339 502 I CB -0.430 37.618 38.000 0.079 0.000 1.039 502 I HN 0.824 nan 8.210 nan 0.000 0.409 503 K N 1.103 121.551 120.400 0.081 0.000 2.032 503 K HA -0.240 4.079 4.320 -0.000 0.000 0.209 503 K C 1.962 178.551 176.600 -0.018 0.000 1.048 503 K CA 1.810 58.120 56.287 0.038 0.000 0.927 503 K CB -0.068 32.358 32.500 -0.124 0.000 0.712 503 K HN 0.353 nan 8.250 nan 0.000 0.441 504 E N 0.154 120.342 120.200 -0.020 0.000 2.118 504 E HA -0.162 4.187 4.350 -0.000 0.000 0.195 504 E C 1.830 178.509 176.600 0.131 0.000 0.992 504 E CA 0.840 57.248 56.400 0.013 0.000 0.804 504 E CB -0.041 29.656 29.700 -0.004 0.000 0.741 504 E HN 0.355 nan 8.360 nan 0.000 0.458 505 N N 0.365 119.140 118.700 0.124 0.000 2.309 505 N HA -0.078 4.662 4.740 -0.000 0.000 0.182 505 N C 1.755 177.350 175.510 0.142 0.000 1.018 505 N CA 0.798 53.950 53.050 0.170 0.000 0.876 505 N CB 0.161 38.663 38.487 0.024 0.000 0.972 505 N HN 0.210 nan 8.380 nan 0.000 0.434 506 I N 0.500 121.143 120.570 0.122 0.000 2.429 506 I HA -0.109 4.061 4.170 -0.000 0.000 0.247 506 I C 1.910 178.062 176.117 0.059 0.000 1.099 506 I CA 0.393 61.753 61.300 0.099 0.000 1.422 506 I CB 0.039 38.138 38.000 0.165 0.000 1.112 506 I HN -0.042 nan 8.210 nan 0.000 0.430 507 I N 0.289 120.845 120.570 -0.024 0.000 2.252 507 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 507 I C 1.100 177.357 176.117 0.234 0.000 1.102 507 I CA 0.996 62.244 61.300 -0.087 0.000 1.385 507 I CB -1.070 36.881 38.000 -0.081 0.000 1.064 507 I HN 0.205 nan 8.210 nan 0.000 0.414 508 F N 2.144 122.119 119.950 0.043 0.000 2.943 508 F HA -0.167 4.359 4.527 -0.001 0.000 0.258 508 F C 1.178 177.044 175.800 0.111 0.000 0.995 508 F CA 0.820 58.873 58.000 0.089 0.000 0.896 508 F CB -1.230 37.842 39.000 0.120 0.000 0.821 508 F HN 0.413 nan 8.300 nan 0.000 0.828 509 G N -0.223 108.587 108.800 0.016 0.000 2.162 509 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.260 509 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.260 509 G C 0.130 175.088 174.900 0.096 0.000 0.976 509 G CA 0.038 45.134 45.100 -0.006 0.000 0.655 509 G HN 0.915 nan 8.290 nan 0.000 0.533 510 V N 1.253 121.285 119.914 0.197 0.000 2.997 510 V HA 0.664 4.784 4.120 -0.000 0.000 0.311 510 V C 1.301 177.549 176.094 0.256 0.000 1.066 510 V CA 0.004 62.455 62.300 0.251 0.000 1.039 510 V CB 1.721 33.787 31.823 0.405 0.000 1.081 510 V HN 0.881 nan 8.190 nan 0.000 0.467 511 S N 1.830 117.663 115.700 0.222 0.000 2.572 511 S HA 0.265 4.735 4.470 -0.000 0.000 0.279 511 S C -0.707 174.088 174.600 0.325 0.000 1.341 511 S CA -0.240 58.089 58.200 0.215 0.000 1.043 511 S CB 0.113 63.397 63.200 0.140 0.000 0.887 511 S HN 0.576 nan 8.310 nan 0.000 0.516 512 Y N 1.547 121.942 120.300 0.159 0.000 2.316 512 Y HA 0.425 4.975 4.550 -0.000 0.000 0.331 512 Y C -0.272 175.746 175.900 0.197 0.000 1.083 512 Y CA -0.418 57.785 58.100 0.171 0.000 1.206 512 Y CB 0.900 39.384 38.460 0.039 0.000 1.195 512 Y HN 0.807 nan 8.280 nan 0.000 0.497 513 D N 5.783 125.919 120.400 -0.439 0.000 2.386 513 D HA 0.118 4.758 4.640 -0.000 0.000 0.247 513 D C 0.410 176.458 176.300 -0.420 0.000 1.336 513 D CA -0.242 53.594 54.000 -0.274 0.000 0.976 513 D CB 1.097 41.887 40.800 -0.016 0.000 1.257 513 D HN 0.731 nan 8.370 nan 0.000 0.570 514 E N 2.246 122.196 120.200 -0.418 0.000 2.070 514 E HA -0.236 4.113 4.350 -0.000 0.000 0.197 514 E C 1.234 177.885 176.600 0.087 0.000 1.004 514 E CA 1.143 57.467 56.400 -0.127 0.000 0.805 514 E CB -0.104 29.650 29.700 0.089 0.000 0.744 514 E HN 0.674 nan 8.360 nan 0.000 0.451 515 Y N 1.283 121.587 120.300 0.006 0.000 2.145 515 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 515 Y C 2.636 178.565 175.900 0.049 0.000 1.145 515 Y CA 2.238 60.356 58.100 0.031 0.000 1.148 515 Y CB -0.152 38.314 38.460 0.011 0.000 0.981 515 Y HN -0.079 nan 8.280 nan 0.000 0.507 516 R N -1.089 119.492 120.500 0.136 0.000 2.073 516 R HA -0.252 4.088 4.340 -0.000 0.000 0.234 516 R C 2.272 178.665 176.300 0.155 0.000 1.134 516 R CA 1.829 57.980 56.100 0.085 0.000 0.952 516 R CB -0.956 29.378 30.300 0.056 0.000 0.850 516 R HN 0.515 nan 8.270 nan 0.000 0.433 517 Y N 1.525 121.924 120.300 0.165 0.000 2.081 517 Y HA -0.279 4.271 4.550 -0.001 0.000 0.280 517 Y C 2.243 178.153 175.900 0.017 0.000 1.163 517 Y CA 1.849 60.028 58.100 0.132 0.000 1.135 517 Y CB -0.107 38.356 38.460 0.005 0.000 0.970 517 Y HN 0.001 nan 8.280 nan 0.000 0.498 518 R N -0.010 120.440 120.500 -0.084 0.000 2.081 518 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 518 R C 2.361 178.503 176.300 -0.264 0.000 1.131 518 R CA 1.452 57.429 56.100 -0.206 0.000 0.960 518 R CB -1.282 28.945 30.300 -0.122 0.000 0.856 518 R HN 0.366 nan 8.270 nan 0.000 0.436 519 S N 0.742 116.252 115.700 -0.317 0.000 2.382 519 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 519 S C 2.222 176.718 174.600 -0.172 0.000 1.027 519 S CA 1.201 59.233 58.200 -0.279 0.000 0.991 519 S CB -0.231 62.770 63.200 -0.330 0.000 0.823 519 S HN 0.046 nan 8.310 nan 0.000 0.469 520 V N 2.381 122.215 119.914 -0.133 0.000 2.358 520 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 520 V C 2.232 178.242 176.094 -0.141 0.000 1.047 520 V CA 1.123 63.372 62.300 -0.085 0.000 1.035 520 V CB -0.602 31.245 31.823 0.041 0.000 0.658 520 V HN 0.411 nan 8.190 nan 0.000 0.452 521 I N 0.241 120.652 120.570 -0.264 0.000 2.151 521 I HA -0.280 3.889 4.170 -0.000 0.000 0.243 521 I C 2.435 178.458 176.117 -0.157 0.000 1.080 521 I CA 1.915 63.058 61.300 -0.262 0.000 1.339 521 I CB -1.032 36.720 38.000 -0.412 0.000 1.039 521 I HN 0.388 nan 8.210 nan 0.000 0.409 522 K N 0.741 121.050 120.400 -0.151 0.000 2.002 522 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 522 K C 2.230 178.779 176.600 -0.085 0.000 1.048 522 K CA 1.633 57.854 56.287 -0.109 0.000 0.930 522 K CB -0.293 32.140 32.500 -0.112 0.000 0.714 522 K HN 0.291 nan 8.250 nan 0.000 0.438 523 A N 0.666 123.433 122.820 -0.087 0.000 1.972 523 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 523 A C 1.994 179.553 177.584 -0.043 0.000 1.169 523 A CA 1.352 53.348 52.037 -0.068 0.000 0.635 523 A CB -0.715 18.241 19.000 -0.073 0.000 0.810 523 A HN 0.453 nan 8.150 nan 0.000 0.446 524 C N -0.059 119.218 119.300 -0.038 0.000 2.578 524 C HA 0.183 4.643 4.460 -0.000 0.000 0.285 524 C C 0.327 175.313 174.990 -0.007 0.000 1.297 524 C CA -0.087 58.928 59.018 -0.004 0.000 1.690 524 C CB -1.380 26.359 27.740 -0.001 0.000 1.773 524 C HN 0.678 nan 8.230 nan 0.000 0.594 525 Q N -0.608 119.175 119.800 -0.029 0.000 2.468 525 Q HA -0.204 4.136 4.340 -0.000 0.000 0.289 525 Q C 0.487 176.469 176.000 -0.031 0.000 1.299 525 Q CA 0.754 56.538 55.803 -0.031 0.000 0.838 525 Q CB -1.978 26.748 28.738 -0.019 0.000 1.195 525 Q HN 0.674 nan 8.270 nan 0.000 0.456 526 L N -1.262 119.935 121.223 -0.043 0.000 2.590 526 L HA 0.064 4.404 4.340 -0.000 0.000 0.227 526 L C 2.178 179.014 176.870 -0.056 0.000 1.099 526 L CA 0.002 54.818 54.840 -0.039 0.000 0.872 526 L CB 0.082 42.121 42.059 -0.033 0.000 1.088 526 L HN 0.193 nan 8.230 nan 0.000 0.479 527 E N 0.543 120.702 120.200 -0.068 0.000 2.070 527 E HA -0.241 4.108 4.350 -0.000 0.000 0.197 527 E C 1.806 178.359 176.600 -0.077 0.000 1.004 527 E CA 1.276 57.635 56.400 -0.068 0.000 0.805 527 E CB 0.130 29.791 29.700 -0.065 0.000 0.744 527 E HN 0.391 nan 8.360 nan 0.000 0.451 528 E N 0.805 120.956 120.200 -0.082 0.000 2.077 528 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 528 E C 1.814 178.316 176.600 -0.163 0.000 0.989 528 E CA 0.897 57.236 56.400 -0.102 0.000 0.800 528 E CB -0.184 29.466 29.700 -0.082 0.000 0.746 528 E HN 0.343 nan 8.360 nan 0.000 0.452 529 D N 0.877 121.179 120.400 -0.163 0.000 2.097 529 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 529 D C 2.235 178.233 176.300 -0.504 0.000 0.989 529 D CA 1.420 55.258 54.000 -0.271 0.000 0.827 529 D CB -0.191 40.538 40.800 -0.118 0.000 0.966 529 D HN 0.323 nan 8.370 nan 0.000 0.456 530 I N 0.097 120.528 120.570 -0.232 0.000 2.493 530 I HA -0.161 4.009 4.170 -0.000 0.000 0.254 530 I C 2.263 178.278 176.117 -0.170 0.000 1.160 530 I CA 1.266 62.502 61.300 -0.107 0.000 1.445 530 I CB -0.367 37.688 38.000 0.091 0.000 1.086 530 I HN -0.156 nan 8.210 nan 0.000 0.433 531 S N 0.978 116.568 115.700 -0.183 0.000 2.561 531 S HA 0.091 4.561 4.470 -0.000 0.000 0.225 531 S C 2.027 176.516 174.600 -0.185 0.000 0.977 531 S CA 0.669 58.792 58.200 -0.128 0.000 0.926 531 S CB -0.421 62.728 63.200 -0.085 0.000 0.769 531 S HN 0.631 nan 8.310 nan 0.000 0.533 532 K N 0.546 120.716 120.400 -0.383 0.000 2.296 532 K HA 0.328 4.648 4.320 -0.000 0.000 0.200 532 K C 0.292 176.744 176.600 -0.247 0.000 1.048 532 K CA 0.412 56.478 56.287 -0.367 0.000 0.966 532 K CB -0.704 31.502 32.500 -0.491 0.000 0.754 532 K HN 0.535 nan 8.250 nan 0.000 0.466 533 F N -0.126 119.823 119.950 -0.002 0.000 2.394 533 F HA 0.556 5.082 4.527 -0.001 0.000 0.340 533 F C 1.731 177.532 175.800 0.001 0.000 1.105 533 F CA -1.675 56.324 58.000 -0.002 0.000 1.124 533 F CB 1.162 40.161 39.000 -0.001 0.000 1.145 533 F HN 0.074 nan 8.300 nan 0.000 0.505 534 A N 2.105 125.042 122.820 0.196 0.000 1.948 534 A HA -0.183 4.136 4.320 -0.000 0.000 0.220 534 A C 1.543 179.181 177.584 0.090 0.000 1.177 534 A CA 1.709 53.808 52.037 0.103 0.000 0.636 534 A CB -0.643 18.400 19.000 0.071 0.000 0.815 534 A HN 0.842 nan 8.150 nan 0.000 0.449 535 E N -1.062 119.200 120.200 0.103 0.000 2.451 535 E HA 0.200 4.550 4.350 -0.000 0.000 0.194 535 E C 0.570 177.234 176.600 0.107 0.000 1.027 535 E CA 0.156 56.600 56.400 0.074 0.000 0.914 535 E CB 0.267 29.988 29.700 0.035 0.000 1.054 535 E HN 0.317 nan 8.360 nan 0.000 0.461 536 K N 0.925 121.427 120.400 0.169 0.000 1.824 536 K HA -0.244 4.076 4.320 -0.000 0.000 0.120 536 K C 0.962 177.698 176.600 0.226 0.000 1.268 536 K CA 2.074 58.478 56.287 0.195 0.000 0.420 536 K CB -1.721 30.850 32.500 0.117 0.000 0.586 536 K HN 0.674 nan 8.250 nan 0.000 0.907 537 D N 0.897 121.403 120.400 0.176 0.000 2.363 537 D HA -0.006 4.634 4.640 -0.000 0.000 0.226 537 D C 0.880 177.233 176.300 0.089 0.000 1.020 537 D CA 0.714 54.816 54.000 0.171 0.000 0.892 537 D CB -0.481 40.462 40.800 0.239 0.000 0.900 537 D HN 0.396 nan 8.370 nan 0.000 0.531 538 N N 0.313 119.047 118.700 0.057 0.000 2.398 538 N HA 0.087 4.827 4.740 -0.000 0.000 0.188 538 N C 0.359 175.858 175.510 -0.019 0.000 1.122 538 N CA -0.293 52.760 53.050 0.005 0.000 0.866 538 N CB 0.334 38.819 38.487 -0.004 0.000 0.970 538 N HN 0.284 nan 8.380 nan 0.000 0.462 539 I N 1.144 121.699 120.570 -0.026 0.000 2.815 539 I HA -0.099 4.070 4.170 -0.000 0.000 0.291 539 I C -0.114 175.929 176.117 -0.124 0.000 1.209 539 I CA 0.128 61.362 61.300 -0.109 0.000 1.431 539 I CB 0.703 38.545 38.000 -0.264 0.000 1.351 539 I HN -0.247 nan 8.210 nan 0.000 0.585 540 V N 8.351 128.193 119.914 -0.121 0.000 2.407 540 V HA 0.298 4.418 4.120 -0.000 0.000 0.278 540 V C 0.201 176.218 176.094 -0.129 0.000 1.037 540 V CA -0.599 61.639 62.300 -0.103 0.000 0.900 540 V CB 0.943 32.721 31.823 -0.074 0.000 0.983 540 V HN 0.475 nan 8.190 nan 0.000 0.459 541 L N 3.957 125.107 121.223 -0.122 0.000 2.344 541 L HA 0.731 5.070 4.340 -0.000 0.000 0.272 541 L C 1.039 177.845 176.870 -0.107 0.000 1.035 541 L CA -0.340 54.422 54.840 -0.131 0.000 0.807 541 L CB 1.196 43.170 42.059 -0.142 0.000 1.237 541 L HN 0.724 nan 8.230 nan 0.000 0.442 542 G N -0.067 108.672 108.800 -0.102 0.000 2.525 542 G HA2 0.474 4.434 3.960 -0.000 0.000 0.287 542 G HA3 0.474 4.434 3.960 -0.000 0.000 0.287 542 G C -0.262 174.573 174.900 -0.107 0.000 1.350 542 G CA -0.108 44.944 45.100 -0.080 0.000 1.039 542 G HN 0.714 nan 8.290 nan 0.000 0.513 543 E N -1.326 118.830 120.200 -0.073 0.000 2.376 543 E HA 0.435 4.785 4.350 -0.000 0.000 0.266 543 E C 1.381 177.910 176.600 -0.118 0.000 1.009 543 E CA 0.452 56.797 56.400 -0.091 0.000 0.902 543 E CB -0.109 29.612 29.700 0.035 0.000 0.972 543 E HN 2.348 nan 8.360 nan 0.000 0.439 544 G N 1.463 110.099 108.800 -0.274 0.000 2.189 544 G HA2 0.081 4.041 3.960 -0.000 0.000 0.267 544 G HA3 0.081 4.041 3.960 -0.000 0.000 0.267 544 G C 1.544 176.354 174.900 -0.150 0.000 0.975 544 G CA 1.117 46.111 45.100 -0.175 0.000 0.644 544 G HN 2.371 nan 8.290 nan 0.000 0.537 545 G N -1.283 107.413 108.800 -0.173 0.000 2.338 545 G HA2 0.071 4.031 3.960 -0.000 0.000 0.296 545 G HA3 0.071 4.031 3.960 -0.000 0.000 0.296 545 G C 1.585 176.437 174.900 -0.080 0.000 1.040 545 G CA 1.240 46.261 45.100 -0.132 0.000 1.004 545 G HN 2.167 nan 8.290 nan 0.000 0.509 546 I N -0.346 120.186 120.570 -0.064 0.000 2.530 546 I HA 0.033 4.202 4.170 -0.000 0.000 0.257 546 I C 2.715 178.806 176.117 -0.044 0.000 1.179 546 I CA 2.836 64.112 61.300 -0.041 0.000 1.440 546 I CB -1.054 36.928 38.000 -0.029 0.000 1.087 546 I HN 1.078 nan 8.210 nan 0.000 0.440 547 T N -2.451 112.066 114.554 -0.062 0.000 3.081 547 T HA 0.418 4.768 4.350 -0.000 0.000 0.250 547 T C 0.675 175.342 174.700 -0.054 0.000 1.100 547 T CA -0.096 61.966 62.100 -0.063 0.000 1.038 547 T CB -0.466 68.349 68.868 -0.090 0.000 0.962 547 T HN 0.518 nan 8.240 nan 0.000 0.516 548 L N 2.969 124.161 121.223 -0.051 0.000 2.418 548 L HA 0.428 4.768 4.340 -0.000 0.000 0.265 548 L C 1.037 177.907 176.870 0.001 0.000 1.143 548 L CA -0.931 53.903 54.840 -0.011 0.000 0.809 548 L CB 0.955 43.006 42.059 -0.014 0.000 1.124 548 L HN 0.309 nan 8.230 nan 0.000 0.456 549 S N 0.786 116.501 115.700 0.026 0.000 2.608 549 S HA 0.130 4.600 4.470 -0.000 0.000 0.261 549 S C 1.214 175.804 174.600 -0.016 0.000 1.314 549 S CA -0.219 57.978 58.200 -0.004 0.000 0.992 549 S CB 1.255 64.460 63.200 0.008 0.000 0.935 549 S HN 0.787 nan 8.310 nan 0.000 0.564 550 G N 0.729 109.483 108.800 -0.077 0.000 2.446 550 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.217 550 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.217 550 G C 1.354 176.297 174.900 0.070 0.000 1.168 550 G CA 0.598 45.649 45.100 -0.083 0.000 0.771 550 G HN 1.019 nan 8.290 nan 0.000 0.551 551 G N -0.116 108.718 108.800 0.057 0.000 2.422 551 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.218 551 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.218 551 G C 1.788 176.738 174.900 0.083 0.000 1.140 551 G CA 0.997 46.157 45.100 0.100 0.000 0.775 551 G HN 0.508 nan 8.290 nan 0.000 0.545 552 Q N -0.162 119.676 119.800 0.064 0.000 2.046 552 Q HA -0.007 4.333 4.340 -0.000 0.000 0.200 552 Q C 2.828 178.862 176.000 0.057 0.000 0.975 552 Q CA 0.906 56.751 55.803 0.069 0.000 0.836 552 Q CB -0.133 28.661 28.738 0.093 0.000 0.896 552 Q HN 0.367 nan 8.270 nan 0.000 0.428 553 R N 0.174 120.703 120.500 0.049 0.000 2.091 553 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 553 R C 2.295 178.621 176.300 0.042 0.000 1.136 553 R CA 1.284 57.404 56.100 0.033 0.000 0.959 553 R CB -0.455 29.870 30.300 0.043 0.000 0.856 553 R HN 0.230 nan 8.270 nan 0.000 0.437 554 A N 1.172 124.041 122.820 0.081 0.000 1.902 554 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 554 A C 2.124 179.741 177.584 0.055 0.000 1.181 554 A CA 1.337 53.418 52.037 0.072 0.000 0.623 554 A CB -0.360 18.715 19.000 0.124 0.000 0.818 554 A HN 0.237 nan 8.150 nan 0.000 0.443 555 R N -0.811 119.731 120.500 0.069 0.000 2.115 555 R HA 0.075 4.414 4.340 -0.000 0.000 0.226 555 R C 1.943 178.262 176.300 0.032 0.000 1.100 555 R CA 1.271 57.408 56.100 0.061 0.000 0.980 555 R CB -0.375 29.960 30.300 0.059 0.000 0.875 555 R HN 0.570 nan 8.270 nan 0.000 0.445 556 I N 0.162 120.745 120.570 0.022 0.000 2.252 556 I HA -0.252 3.917 4.170 -0.000 0.000 0.245 556 I C 2.085 178.189 176.117 -0.021 0.000 1.102 556 I CA 1.170 62.472 61.300 0.004 0.000 1.385 556 I CB -0.149 37.849 38.000 -0.003 0.000 1.064 556 I HN 0.067 nan 8.210 nan 0.000 0.414 557 S N 0.777 116.457 115.700 -0.034 0.000 2.370 557 S HA -0.188 4.282 4.470 -0.000 0.000 0.226 557 S C 1.908 176.478 174.600 -0.049 0.000 1.033 557 S CA 1.360 59.521 58.200 -0.064 0.000 1.011 557 S CB -0.412 62.752 63.200 -0.061 0.000 0.852 557 S HN 0.299 nan 8.310 nan 0.000 0.457 558 L N 1.944 123.152 121.223 -0.024 0.000 2.056 558 L HA 0.045 4.385 4.340 -0.000 0.000 0.207 558 L C 2.370 179.257 176.870 0.028 0.000 1.078 558 L CA 1.866 56.701 54.840 -0.008 0.000 0.749 558 L CB -1.178 40.886 42.059 0.009 0.000 0.901 558 L HN 0.238 nan 8.230 nan 0.000 0.433 559 A N -0.218 122.620 122.820 0.031 0.000 1.908 559 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 559 A C 2.552 180.205 177.584 0.114 0.000 1.181 559 A CA 2.010 54.080 52.037 0.054 0.000 0.627 559 A CB -0.745 18.268 19.000 0.021 0.000 0.818 559 A HN 0.541 nan 8.150 nan 0.000 0.445 560 R N -0.364 120.178 120.500 0.071 0.000 2.083 560 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 560 R C 2.275 178.674 176.300 0.164 0.000 1.137 560 R CA 1.670 57.825 56.100 0.092 0.000 0.951 560 R CB -0.453 29.801 30.300 -0.076 0.000 0.851 560 R HN 0.439 nan 8.270 nan 0.000 0.434 561 A N 0.157 123.047 122.820 0.115 0.000 1.930 561 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 561 A C 2.224 179.997 177.584 0.315 0.000 1.175 561 A CA 1.472 53.618 52.037 0.182 0.000 0.627 561 A CB -0.317 18.758 19.000 0.126 0.000 0.815 561 A HN 0.250 nan 8.150 nan 0.000 0.443 562 V N -1.662 118.379 119.914 0.212 0.000 2.719 562 V HA -0.192 3.928 4.120 -0.000 0.000 0.252 562 V C 2.259 178.467 176.094 0.191 0.000 1.065 562 V CA 1.661 64.036 62.300 0.124 0.000 1.086 562 V CB -0.928 30.895 31.823 -0.001 0.000 0.700 562 V HN 0.716 nan 8.190 nan 0.000 0.467 563 Y N 1.709 122.091 120.300 0.136 0.000 2.293 563 Y HA -0.022 4.528 4.550 0.000 0.000 0.291 563 Y C 1.585 177.595 175.900 0.184 0.000 1.137 563 Y CA 1.039 59.226 58.100 0.145 0.000 1.202 563 Y CB 0.040 38.601 38.460 0.168 0.000 0.990 563 Y HN 0.137 nan 8.280 nan 0.000 0.537 564 K N 2.009 122.565 120.400 0.259 0.000 2.412 564 K HA -0.070 4.250 4.320 -0.000 0.000 0.281 564 K C -0.987 175.694 176.600 0.134 0.000 1.027 564 K CA 0.159 56.553 56.287 0.178 0.000 0.989 564 K CB 0.255 32.884 32.500 0.216 0.000 0.935 564 K HN 0.183 nan 8.250 nan 0.000 0.475 565 D N 2.970 123.395 120.400 0.043 0.000 2.339 565 D HA 0.341 4.980 4.640 -0.000 0.000 0.241 565 D C -1.211 175.105 176.300 0.027 0.000 1.183 565 D CA -0.181 53.862 54.000 0.071 0.000 0.859 565 D CB 0.847 41.657 40.800 0.017 0.000 1.067 565 D HN 0.585 nan 8.370 nan 0.000 0.484 566 A N 3.274 126.076 122.820 -0.029 0.000 2.485 566 A HA 0.434 4.754 4.320 -0.000 0.000 0.292 566 A C 0.187 177.694 177.584 -0.128 0.000 1.147 566 A CA -0.681 51.223 52.037 -0.222 0.000 0.750 566 A CB 1.401 20.038 19.000 -0.604 0.000 1.331 566 A HN 0.556 nan 8.150 nan 0.000 0.419 567 D N -0.883 119.470 120.400 -0.079 0.000 2.366 567 D HA 0.194 4.834 4.640 -0.000 0.000 0.205 567 D C -0.573 175.773 176.300 0.077 0.000 1.022 567 D CA 0.848 54.877 54.000 0.049 0.000 0.868 567 D CB 0.772 41.623 40.800 0.085 0.000 0.953 567 D HN 0.206 nan 8.370 nan 0.000 0.514 568 L N 0.553 121.737 121.223 -0.065 0.000 2.516 568 L HA 0.294 4.634 4.340 -0.000 0.000 0.267 568 L C -2.107 174.656 176.870 -0.178 0.000 0.957 568 L CA -0.779 54.048 54.840 -0.021 0.000 0.860 568 L CB 1.578 43.590 42.059 -0.078 0.000 1.265 568 L HN -0.246 nan 8.230 nan 0.000 0.403 569 Y N 5.471 125.804 120.300 0.055 0.000 2.331 569 Y HA 0.615 5.164 4.550 -0.001 0.000 0.338 569 Y C -0.381 175.563 175.900 0.073 0.000 0.976 569 Y CA -0.581 57.560 58.100 0.069 0.000 1.137 569 Y CB 1.619 40.111 38.460 0.053 0.000 1.172 569 Y HN 0.387 nan 8.280 nan 0.000 0.478 570 L N 6.027 127.387 121.223 0.228 0.000 2.277 570 L HA 0.460 4.800 4.340 -0.000 0.000 0.284 570 L C -0.940 176.092 176.870 0.271 0.000 1.028 570 L CA -0.449 54.532 54.840 0.235 0.000 0.835 570 L CB 0.714 42.919 42.059 0.244 0.000 1.215 570 L HN 0.520 nan 8.230 nan 0.000 0.425 571 L N 3.132 124.445 121.223 0.150 0.000 2.301 571 L HA 0.360 4.700 4.340 -0.000 0.000 0.278 571 L C -0.345 176.522 176.870 -0.006 0.000 1.022 571 L CA -0.398 54.461 54.840 0.031 0.000 0.854 571 L CB 1.378 43.418 42.059 -0.031 0.000 1.226 571 L HN 0.442 nan 8.230 nan 0.000 0.429 572 D N 2.568 122.963 120.400 -0.007 0.000 2.441 572 D HA 0.063 4.703 4.640 -0.000 0.000 0.221 572 D C 0.582 176.823 176.300 -0.098 0.000 1.156 572 D CA 0.195 54.204 54.000 0.015 0.000 0.896 572 D CB 0.839 41.722 40.800 0.139 0.000 1.028 572 D HN 0.464 nan 8.370 nan 0.000 0.509 573 S N 4.175 119.801 115.700 -0.123 0.000 3.524 573 S HA -0.117 4.353 4.470 -0.000 0.000 0.377 573 S C -1.516 172.929 174.600 -0.258 0.000 0.949 573 S CA 0.109 58.210 58.200 -0.164 0.000 1.264 573 S CB -0.192 62.948 63.200 -0.101 0.000 0.918 573 S HN 0.544 nan 8.310 nan 0.000 0.517 574 P HA 0.104 nan 4.420 nan 0.000 0.237 574 P C 0.650 177.752 177.300 -0.330 0.000 1.178 574 P CA 0.567 63.392 63.100 -0.459 0.000 0.766 574 P CB -0.098 31.232 31.700 -0.618 0.000 0.876 575 F N -0.799 119.149 119.950 -0.004 0.000 2.678 575 F HA 0.392 4.919 4.527 -0.001 0.000 0.305 575 F C 2.310 178.109 175.800 -0.002 0.000 1.090 575 F CA -0.492 57.520 58.000 0.019 0.000 1.272 575 F CB -1.246 37.790 39.000 0.060 0.000 1.060 575 F HN -0.099 nan 8.300 nan 0.000 0.576 576 G N 0.065 108.890 108.800 0.041 0.000 2.505 576 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 576 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 576 G C 1.146 176.053 174.900 0.011 0.000 1.145 576 G CA 1.097 46.154 45.100 -0.073 0.000 0.761 576 G HN 0.333 nan 8.290 nan 0.000 0.571 577 Y N 0.305 120.639 120.300 0.057 0.000 2.493 577 Y HA 0.468 5.017 4.550 -0.000 0.000 0.275 577 Y C 0.926 176.855 175.900 0.048 0.000 1.183 577 Y CA -1.102 57.022 58.100 0.039 0.000 1.258 577 Y CB -0.182 38.292 38.460 0.023 0.000 1.108 577 Y HN -0.006 nan 8.280 nan 0.000 0.521 578 L N 0.988 122.341 121.223 0.218 0.000 2.331 578 L HA 0.291 4.631 4.340 -0.000 0.000 0.275 578 L C 0.374 177.296 176.870 0.086 0.000 1.022 578 L CA -1.073 53.851 54.840 0.139 0.000 0.812 578 L CB 1.122 43.264 42.059 0.138 0.000 1.257 578 L HN 0.138 nan 8.230 nan 0.000 0.435 579 D N 1.399 121.827 120.400 0.047 0.000 2.361 579 D HA -0.010 4.629 4.640 -0.000 0.000 0.239 579 D C 1.235 177.532 176.300 -0.005 0.000 1.200 579 D CA -0.366 53.645 54.000 0.018 0.000 0.915 579 D CB 1.736 42.539 40.800 0.006 0.000 1.170 579 D HN 0.374 nan 8.370 nan 0.000 0.444 580 V N -0.882 119.021 119.914 -0.019 0.000 2.490 580 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 580 V C 2.128 178.190 176.094 -0.052 0.000 1.061 580 V CA 0.894 63.167 62.300 -0.044 0.000 1.064 580 V CB -0.790 31.004 31.823 -0.049 0.000 0.670 580 V HN 0.459 nan 8.190 nan 0.000 0.461 581 L N 0.838 122.038 121.223 -0.038 0.000 2.044 581 L HA -0.055 4.284 4.340 -0.000 0.000 0.205 581 L C 2.791 179.634 176.870 -0.045 0.000 1.075 581 L CA 2.531 57.349 54.840 -0.037 0.000 0.747 581 L CB -2.338 39.704 42.059 -0.028 0.000 0.903 581 L HN 0.400 nan 8.230 nan 0.000 0.435 582 T N -0.598 113.933 114.554 -0.039 0.000 2.788 582 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 582 T C 1.796 176.442 174.700 -0.090 0.000 1.044 582 T CA 1.344 63.419 62.100 -0.042 0.000 1.139 582 T CB -0.042 68.819 68.868 -0.013 0.000 0.867 582 T HN 0.386 nan 8.240 nan 0.000 0.454 583 E N 1.143 121.268 120.200 -0.126 0.000 2.077 583 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 583 E C 2.423 178.830 176.600 -0.321 0.000 0.989 583 E CA 1.240 57.448 56.400 -0.320 0.000 0.800 583 E CB -0.027 29.530 29.700 -0.239 0.000 0.746 583 E HN 0.249 nan 8.360 nan 0.000 0.452 584 K N 0.243 120.562 120.400 -0.135 0.000 2.057 584 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 584 K C 2.228 178.818 176.600 -0.017 0.000 1.049 584 K CA 1.673 57.940 56.287 -0.033 0.000 0.931 584 K CB -0.490 31.998 32.500 -0.020 0.000 0.714 584 K HN 0.351 nan 8.250 nan 0.000 0.440 585 E N -0.095 120.074 120.200 -0.051 0.000 2.110 585 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 585 E C 2.045 178.612 176.600 -0.056 0.000 0.988 585 E CA 1.508 57.882 56.400 -0.044 0.000 0.804 585 E CB -0.396 29.278 29.700 -0.042 0.000 0.745 585 E HN 0.697 nan 8.360 nan 0.000 0.458 586 I N -0.576 119.944 120.570 -0.083 0.000 2.406 586 I HA -0.051 4.119 4.170 -0.000 0.000 0.249 586 I C 2.209 178.302 176.117 -0.039 0.000 1.122 586 I CA 0.980 62.252 61.300 -0.046 0.000 1.431 586 I CB -0.266 37.746 38.000 0.021 0.000 1.087 586 I HN 0.160 nan 8.210 nan 0.000 0.424 587 F N 2.030 121.782 119.950 -0.329 0.000 2.095 587 F HA -0.276 4.250 4.527 -0.000 0.000 0.298 587 F C 2.448 178.174 175.800 -0.124 0.000 1.104 587 F CA 1.907 59.751 58.000 -0.260 0.000 1.232 587 F CB -0.019 38.720 39.000 -0.435 0.000 0.987 587 F HN 0.020 nan 8.300 nan 0.000 0.475 588 E N -0.529 119.580 120.200 -0.151 0.000 2.028 588 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 588 E C 2.329 178.812 176.600 -0.194 0.000 0.988 588 E CA 1.491 57.770 56.400 -0.201 0.000 0.799 588 E CB -0.217 29.450 29.700 -0.055 0.000 0.755 588 E HN 0.299 nan 8.360 nan 0.000 0.447 589 S N -0.402 115.223 115.700 -0.125 0.000 2.414 589 S HA -0.089 4.381 4.470 -0.000 0.000 0.227 589 S C 1.852 176.384 174.600 -0.112 0.000 1.022 589 S CA 0.467 58.605 58.200 -0.103 0.000 0.958 589 S CB 0.032 63.188 63.200 -0.072 0.000 0.797 589 S HN 0.386 nan 8.310 nan 0.000 0.493 590 C N 0.649 119.884 119.300 -0.108 0.000 2.823 590 C HA 0.190 4.650 4.460 -0.000 0.000 0.284 590 C C 2.540 177.441 174.990 -0.147 0.000 1.358 590 C CA 0.235 59.196 59.018 -0.096 0.000 1.697 590 C CB -1.017 26.706 27.740 -0.029 0.000 2.137 590 C HN 0.340 nan 8.230 nan 0.000 0.564 591 V N 0.780 120.593 119.914 -0.170 0.000 2.343 591 V HA -0.202 3.917 4.120 -0.000 0.000 0.247 591 V C 2.456 178.354 176.094 -0.328 0.000 1.051 591 V CA 2.434 64.597 62.300 -0.229 0.000 1.036 591 V CB -0.941 30.773 31.823 -0.181 0.000 0.654 591 V HN 0.789 nan 8.190 nan 0.000 0.451 592 C N -1.330 117.697 119.300 -0.455 0.000 2.551 592 C HA 0.042 4.502 4.460 -0.000 0.000 0.277 592 C C 2.774 177.635 174.990 -0.215 0.000 1.349 592 C CA 0.336 59.129 59.018 -0.376 0.000 1.750 592 C CB -0.307 27.144 27.740 -0.481 0.000 2.058 592 C HN 0.544 nan 8.230 nan 0.000 0.518 593 K N -0.133 120.156 120.400 -0.185 0.000 2.274 593 K HA 0.222 4.541 4.320 -0.000 0.000 0.219 593 K C 1.590 178.128 176.600 -0.102 0.000 1.058 593 K CA 0.171 56.385 56.287 -0.121 0.000 0.920 593 K CB -1.232 31.207 32.500 -0.102 0.000 1.124 593 K HN 0.277 nan 8.250 nan 0.000 0.464 594 L N 1.175 122.334 121.223 -0.107 0.000 2.043 594 L HA 0.054 4.394 4.340 -0.000 0.000 0.212 594 L C 1.927 178.730 176.870 -0.112 0.000 1.075 594 L CA 2.022 56.805 54.840 -0.096 0.000 0.752 594 L CB -0.461 41.539 42.059 -0.099 0.000 0.891 594 L HN 0.271 nan 8.230 nan 0.000 0.432 595 M N -1.500 118.011 119.600 -0.148 0.000 2.453 595 M HA 0.169 4.649 4.480 -0.000 0.000 0.239 595 M C 1.847 178.074 176.300 -0.121 0.000 1.151 595 M CA 0.415 55.608 55.300 -0.179 0.000 0.989 595 M CB -0.057 32.391 32.600 -0.255 0.000 1.548 595 M HN 0.315 nan 8.290 nan 0.000 0.479 596 A N 1.551 124.314 122.820 -0.095 0.000 1.948 596 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 596 A C 1.584 179.148 177.584 -0.034 0.000 1.177 596 A CA 1.936 53.932 52.037 -0.068 0.000 0.636 596 A CB -0.733 18.232 19.000 -0.058 0.000 0.815 596 A HN 0.657 nan 8.150 nan 0.000 0.449 597 N N -1.072 117.615 118.700 -0.022 0.000 2.230 597 N HA 0.076 4.816 4.740 -0.000 0.000 0.202 597 N C -0.427 175.101 175.510 0.031 0.000 1.119 597 N CA -0.128 52.926 53.050 0.007 0.000 0.851 597 N CB 0.428 38.921 38.487 0.010 0.000 0.990 597 N HN 0.146 nan 8.380 nan 0.000 0.497 598 K N 0.924 121.338 120.400 0.022 0.000 2.123 598 K HA 0.286 4.606 4.320 -0.000 0.000 0.259 598 K C -0.220 176.449 176.600 0.115 0.000 0.960 598 K CA -0.277 56.062 56.287 0.087 0.000 0.872 598 K CB 1.412 33.933 32.500 0.034 0.000 1.079 598 K HN -0.127 nan 8.250 nan 0.000 0.440 599 T N 3.410 118.071 114.554 0.179 0.000 2.761 599 T HA 0.311 4.661 4.350 -0.000 0.000 0.296 599 T C 0.115 174.938 174.700 0.204 0.000 0.934 599 T CA -0.273 61.924 62.100 0.161 0.000 1.091 599 T CB 0.268 69.227 68.868 0.152 0.000 0.896 599 T HN 0.249 nan 8.240 nan 0.000 0.515 600 R N 2.509 123.096 120.500 0.145 0.000 2.621 600 R HA 0.608 4.947 4.340 -0.000 0.000 0.284 600 R C -0.935 175.428 176.300 0.105 0.000 0.998 600 R CA -0.656 55.531 56.100 0.146 0.000 0.895 600 R CB 2.023 32.372 30.300 0.082 0.000 1.195 600 R HN 0.550 nan 8.270 nan 0.000 0.450 601 I N 3.701 124.332 120.570 0.101 0.000 2.389 601 I HA 0.311 4.481 4.170 -0.000 0.000 0.288 601 I C -1.153 175.006 176.117 0.070 0.000 0.999 601 I CA -0.968 60.368 61.300 0.061 0.000 1.129 601 I CB 1.802 39.818 38.000 0.027 0.000 1.288 601 I HN 0.280 nan 8.210 nan 0.000 0.444 602 L N 8.278 129.540 121.223 0.065 0.000 2.325 602 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 602 L C -0.699 176.201 176.870 0.051 0.000 1.004 602 L CA -0.443 54.432 54.840 0.059 0.000 0.823 602 L CB 1.706 43.828 42.059 0.104 0.000 1.236 602 L HN 0.287 nan 8.230 nan 0.000 0.415 603 V N 4.933 124.863 119.914 0.028 0.000 2.408 603 V HA 0.585 4.705 4.120 -0.000 0.000 0.267 603 V C 0.309 176.425 176.094 0.036 0.000 1.047 603 V CA 0.119 62.439 62.300 0.032 0.000 0.937 603 V CB 0.626 32.469 31.823 0.032 0.000 0.999 603 V HN 0.915 nan 8.190 nan 0.000 0.472 604 T N 3.036 117.632 114.554 0.070 0.000 3.087 604 T HA 0.271 4.621 4.350 -0.000 0.000 0.351 604 T C 0.243 174.990 174.700 0.079 0.000 1.520 604 T CA -0.222 61.944 62.100 0.110 0.000 1.111 604 T CB 1.813 70.824 68.868 0.239 0.000 1.353 604 T HN 0.472 nan 8.240 nan 0.000 0.481 605 S N 1.813 117.537 115.700 0.041 0.000 2.603 605 S HA 0.251 4.721 4.470 -0.000 0.000 0.232 605 S C 0.470 175.043 174.600 -0.044 0.000 1.016 605 S CA -0.388 57.819 58.200 0.012 0.000 0.976 605 S CB 0.186 63.388 63.200 0.004 0.000 0.921 605 S HN 0.612 nan 8.310 nan 0.000 0.516 606 K N 1.866 122.195 120.400 -0.117 0.000 2.453 606 K HA 0.217 4.537 4.320 -0.000 0.000 0.280 606 K C 1.513 177.960 176.600 -0.256 0.000 1.045 606 K CA 0.292 56.406 56.287 -0.288 0.000 1.059 606 K CB 0.451 32.533 32.500 -0.697 0.000 0.901 606 K HN 0.199 nan 8.250 nan 0.000 0.475 607 M N 3.201 122.692 119.600 -0.181 0.000 2.149 607 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 607 M C 2.173 178.340 176.300 -0.222 0.000 1.064 607 M CA 2.800 58.029 55.300 -0.117 0.000 1.102 607 M CB -2.057 30.515 32.600 -0.048 0.000 1.369 607 M HN 0.880 nan 8.290 nan 0.000 0.408 608 E N -0.350 119.679 120.200 -0.286 0.000 2.153 608 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 608 E C 1.618 178.073 176.600 -0.242 0.000 0.988 608 E CA 1.899 58.137 56.400 -0.269 0.000 0.811 608 E CB -1.485 28.053 29.700 -0.269 0.000 0.746 608 E HN 0.988 nan 8.360 nan 0.000 0.466 609 H N -0.436 118.385 119.070 -0.416 0.000 2.355 609 H HA 0.225 4.781 4.556 -0.000 0.000 0.303 609 H C 2.446 177.677 175.328 -0.161 0.000 1.061 609 H CA 0.623 56.352 56.048 -0.531 0.000 1.368 609 H CB 0.140 29.512 29.762 -0.652 0.000 1.412 609 H HN 0.236 nan 8.280 nan 0.000 0.523 610 L N 1.119 122.318 121.223 -0.038 0.000 2.089 610 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 610 L C 2.139 178.827 176.870 -0.303 0.000 1.079 610 L CA 1.465 56.284 54.840 -0.034 0.000 0.758 610 L CB -0.455 41.648 42.059 0.074 0.000 0.891 610 L HN 0.308 nan 8.230 nan 0.000 0.433 611 K N -0.240 119.739 120.400 -0.701 0.000 2.211 611 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 611 K C 1.995 178.410 176.600 -0.308 0.000 1.047 611 K CA 1.106 56.785 56.287 -1.014 0.000 0.935 611 K CB -0.055 31.982 32.500 -0.771 0.000 0.728 611 K HN 0.102 nan 8.250 nan 0.000 0.452 612 K N -0.250 120.118 120.400 -0.052 0.000 2.358 612 K HA 0.271 4.591 4.320 -0.000 0.000 0.197 612 K C 0.296 176.961 176.600 0.107 0.000 1.025 612 K CA 0.269 56.605 56.287 0.082 0.000 1.104 612 K CB 0.865 33.498 32.500 0.221 0.000 0.855 612 K HN 0.270 nan 8.250 nan 0.000 0.531 613 A N 1.434 124.324 122.820 0.116 0.000 2.371 613 A HA 0.239 4.558 4.320 -0.000 0.000 0.257 613 A C 0.688 178.343 177.584 0.117 0.000 1.089 613 A CA -0.262 51.855 52.037 0.132 0.000 0.794 613 A CB 0.213 19.306 19.000 0.154 0.000 1.029 613 A HN 0.250 nan 8.150 nan 0.000 0.488 614 D N 0.383 120.844 120.400 0.102 0.000 2.194 614 D HA 0.020 4.660 4.640 -0.000 0.000 0.204 614 D C 0.176 176.533 176.300 0.096 0.000 0.964 614 D CA 1.247 55.302 54.000 0.091 0.000 0.846 614 D CB 0.293 41.139 40.800 0.076 0.000 0.962 614 D HN 0.341 nan 8.370 nan 0.000 0.490 615 K N 0.174 120.639 120.400 0.108 0.000 2.512 615 K HA 0.552 4.872 4.320 -0.000 0.000 0.263 615 K C -0.750 175.942 176.600 0.153 0.000 0.966 615 K CA -0.647 55.699 56.287 0.097 0.000 0.851 615 K CB 2.815 35.371 32.500 0.094 0.000 1.395 615 K HN -0.127 nan 8.250 nan 0.000 0.440 616 I N 1.711 122.397 120.570 0.193 0.000 2.582 616 I HA 0.350 4.520 4.170 -0.000 0.000 0.292 616 I C -1.092 175.211 176.117 0.310 0.000 1.066 616 I CA -1.111 60.352 61.300 0.273 0.000 1.053 616 I CB 2.014 40.250 38.000 0.393 0.000 1.241 616 I HN 0.239 nan 8.210 nan 0.000 0.421 617 L N 7.691 129.058 121.223 0.239 0.000 2.342 617 L HA 0.604 4.944 4.340 -0.000 0.000 0.276 617 L C -0.997 176.004 176.870 0.218 0.000 0.997 617 L CA -0.106 54.862 54.840 0.213 0.000 0.838 617 L CB 1.088 43.142 42.059 -0.008 0.000 1.224 617 L HN 0.398 nan 8.230 nan 0.000 0.416 618 I N 6.113 126.877 120.570 0.323 0.000 2.321 618 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 618 I C -0.468 175.809 176.117 0.268 0.000 0.998 618 I CA -0.434 61.041 61.300 0.292 0.000 1.227 618 I CB 1.106 39.333 38.000 0.377 0.000 1.368 618 I HN 0.457 nan 8.210 nan 0.000 0.466 619 L N 6.000 127.332 121.223 0.181 0.000 2.334 619 L HA 0.469 4.809 4.340 -0.000 0.000 0.275 619 L C -0.578 176.409 176.870 0.195 0.000 1.036 619 L CA -0.679 54.262 54.840 0.169 0.000 0.807 619 L CB 1.239 43.356 42.059 0.097 0.000 1.231 619 L HN 0.555 nan 8.230 nan 0.000 0.438 620 H N 1.965 121.091 119.070 0.094 0.000 2.924 620 H HA 0.200 4.755 4.556 -0.001 0.000 0.333 620 H C -0.651 174.709 175.328 0.053 0.000 0.979 620 H CA -0.583 55.495 56.048 0.051 0.000 1.326 620 H CB 0.938 30.731 29.762 0.052 0.000 1.600 620 H HN 0.676 nan 8.280 nan 0.000 0.520 621 E N 3.754 123.713 120.200 -0.401 0.000 2.328 621 E HA -0.290 4.060 4.350 -0.000 0.000 0.233 621 E C 0.925 177.454 176.600 -0.117 0.000 1.219 621 E CA 0.943 57.166 56.400 -0.295 0.000 0.717 621 E CB -1.318 28.129 29.700 -0.422 0.000 1.210 621 E HN 1.199 nan 8.360 nan 0.000 0.381 622 G N -1.300 107.468 108.800 -0.054 0.000 2.225 622 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.254 622 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.254 622 G C 0.369 175.266 174.900 -0.005 0.000 0.988 622 G CA 0.303 45.384 45.100 -0.031 0.000 0.625 622 G HN 0.387 nan 8.290 nan 0.000 0.527 623 S N -0.468 115.255 115.700 0.038 0.000 2.651 623 S HA 0.650 5.119 4.470 -0.000 0.000 0.291 623 S C 0.413 175.092 174.600 0.131 0.000 1.141 623 S CA 0.398 58.644 58.200 0.076 0.000 1.027 623 S CB 1.714 64.975 63.200 0.103 0.000 1.043 623 S HN 0.803 nan 8.310 nan 0.000 0.530 624 S N 1.304 117.070 115.700 0.110 0.000 2.416 624 S HA 0.145 4.615 4.470 -0.000 0.000 0.302 624 S C 0.537 175.249 174.600 0.187 0.000 1.120 624 S CA -0.433 57.848 58.200 0.135 0.000 1.067 624 S CB -0.449 62.793 63.200 0.070 0.000 1.057 624 S HN 0.720 nan 8.310 nan 0.000 0.518 625 Y N 5.711 126.100 120.300 0.149 0.000 2.263 625 Y HA 0.248 4.798 4.550 -0.000 0.000 0.292 625 Y C 0.103 176.145 175.900 0.237 0.000 1.130 625 Y CA 0.923 59.122 58.100 0.164 0.000 1.179 625 Y CB 0.260 38.812 38.460 0.153 0.000 0.998 625 Y HN 0.709 nan 8.280 nan 0.000 0.532 626 F N -0.141 119.908 119.950 0.164 0.000 2.650 626 F HA 0.384 4.911 4.527 -0.000 0.000 0.310 626 F C -2.327 173.604 175.800 0.218 0.000 1.112 626 F CA -1.488 56.574 58.000 0.104 0.000 0.986 626 F CB 1.074 40.151 39.000 0.129 0.000 1.285 626 F HN -0.192 nan 8.300 nan 0.000 0.440 627 Y N 4.839 124.560 120.300 -0.964 0.000 2.332 627 Y HA 0.753 5.303 4.550 -0.001 0.000 0.325 627 Y C -0.602 174.701 175.900 -0.995 0.000 1.054 627 Y CA -0.354 57.313 58.100 -0.721 0.000 1.119 627 Y CB 1.616 39.919 38.460 -0.262 0.000 1.168 627 Y HN 1.051 nan 8.280 nan 0.000 0.439 628 G N 2.207 110.319 108.800 -1.147 0.000 2.323 628 G HA2 0.357 4.317 3.960 -0.000 0.000 0.291 628 G HA3 0.357 4.317 3.960 -0.000 0.000 0.291 628 G C -0.913 173.921 174.900 -0.111 0.000 1.278 628 G CA -0.332 44.336 45.100 -0.721 0.000 0.860 628 G HN 0.859 nan 8.290 nan 0.000 0.504 629 T N -1.759 112.814 114.554 0.032 0.000 2.828 629 T HA 0.445 4.795 4.350 -0.000 0.000 0.290 629 T C 1.175 176.039 174.700 0.272 0.000 1.019 629 T CA 0.360 62.549 62.100 0.149 0.000 1.031 629 T CB 1.112 70.036 68.868 0.093 0.000 1.001 629 T HN 0.850 nan 8.240 nan 0.000 0.531 630 F N 1.188 121.207 119.950 0.115 0.000 2.171 630 F HA -0.021 4.506 4.527 -0.001 0.000 0.300 630 F C 2.663 178.488 175.800 0.042 0.000 1.090 630 F CA 1.674 59.718 58.000 0.073 0.000 1.293 630 F CB -0.838 38.195 39.000 0.056 0.000 1.013 630 F HN 0.645 nan 8.300 nan 0.000 0.486 631 S N 0.212 115.943 115.700 0.052 0.000 2.365 631 S HA -0.262 4.208 4.470 -0.000 0.000 0.225 631 S C 1.881 176.419 174.600 -0.104 0.000 1.039 631 S CA 1.814 59.991 58.200 -0.038 0.000 1.033 631 S CB -0.456 62.768 63.200 0.040 0.000 0.887 631 S HN 0.522 nan 8.310 nan 0.000 0.447 632 E N 0.337 120.532 120.200 -0.008 0.000 2.085 632 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 632 E C 2.108 178.669 176.600 -0.066 0.000 0.994 632 E CA 1.077 57.503 56.400 0.043 0.000 0.801 632 E CB -0.241 29.580 29.700 0.203 0.000 0.743 632 E HN 0.276 nan 8.360 nan 0.000 0.453 633 L N 1.616 122.686 121.223 -0.255 0.000 2.093 633 L HA -0.196 4.143 4.340 -0.000 0.000 0.208 633 L C 2.425 178.977 176.870 -0.530 0.000 1.085 633 L CA 1.757 56.192 54.840 -0.675 0.000 0.755 633 L CB -0.426 41.096 42.059 -0.894 0.000 0.904 633 L HN 0.113 nan 8.230 nan 0.000 0.435 634 Q N -1.847 117.594 119.800 -0.598 0.000 2.297 634 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 634 Q C 1.170 177.020 176.000 -0.249 0.000 0.962 634 Q CA 1.320 56.841 55.803 -0.470 0.000 0.879 634 Q CB -0.532 27.867 28.738 -0.566 0.000 0.947 634 Q HN 0.485 nan 8.270 nan 0.000 0.462 635 N N 0.459 119.040 118.700 -0.197 0.000 2.515 635 N HA 0.059 4.799 4.740 -0.000 0.000 0.185 635 N C 1.392 176.844 175.510 -0.098 0.000 1.109 635 N CA 0.615 53.597 53.050 -0.114 0.000 0.903 635 N CB 0.240 38.683 38.487 -0.073 0.000 0.969 635 N HN 0.341 nan 8.380 nan 0.000 0.450 636 L N -0.448 120.695 121.223 -0.134 0.000 2.388 636 L HA 0.070 4.410 4.340 -0.000 0.000 0.209 636 L C 0.999 177.808 176.870 -0.102 0.000 1.061 636 L CA 0.180 54.957 54.840 -0.105 0.000 0.834 636 L CB 0.036 42.027 42.059 -0.113 0.000 1.029 636 L HN -0.084 nan 8.230 nan 0.000 0.473 637 Q N 1.779 121.494 119.800 -0.141 0.000 2.294 637 Q HA 0.220 4.560 4.340 -0.000 0.000 0.257 637 Q C -2.267 173.683 176.000 -0.084 0.000 0.955 637 Q CA -1.714 54.026 55.803 -0.106 0.000 0.936 637 Q CB 0.788 29.448 28.738 -0.130 0.000 1.188 637 Q HN 0.095 nan 8.270 nan 0.000 0.420 638 P HA 0.396 nan 4.420 nan 0.000 0.280 638 P C -0.752 176.530 177.300 -0.029 0.000 1.300 638 P CA 0.374 63.451 63.100 -0.039 0.000 0.785 638 P CB 0.311 31.994 31.700 -0.029 0.000 0.874 639 D N 0.000 120.388 120.400 -0.021 0.000 6.856 639 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 639 D CA 0.000 54.004 54.000 0.007 0.000 0.868 639 D CB 0.000 40.817 40.800 0.028 0.000 0.688 639 D HN 0.000 nan 8.370 nan 0.000 0.683