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 1z0g_1_A DATA FIRST_RESID 417 DATA SEQUENCE KLFITEGYEV GRVNGLAVIG ESAGIVLPII AEVTPSMXXX EGRVIATGRL DATA SEQUENCE QEIAREAVMN VSAIIKKYTG RDISNMDVHI QFVGTYEGVE GDSASISIAT DATA SEQUENCE AVISAIEGIP VDQSVAMTGS LSVKGEVLPV GGVTQKIEAA IQAGLKKVII DATA SEQUENCE PKDNIDDVLL DAEHEGKIEV IPVSRINEVL EHVLEDGKKK NRLMSKFK 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 417 K HA 0.000 nan 4.320 nan 0.000 0.191 417 K C 0.000 176.402 176.600 -0.330 0.000 0.988 417 K CA 0.000 56.107 56.287 -0.300 0.000 0.838 417 K CB 0.000 32.222 32.500 -0.464 0.000 1.064 418 L N 0.688 121.678 121.223 -0.389 0.000 2.446 418 L HA 0.336 4.676 4.340 0.000 0.000 0.219 418 L C 0.136 176.995 176.870 -0.018 0.000 1.116 418 L CA 0.873 55.650 54.840 -0.105 0.000 0.844 418 L CB -0.993 41.150 42.059 0.141 0.000 0.970 418 L HN 0.627 nan 8.230 nan 0.000 0.457 419 F N -2.055 117.925 119.950 0.050 0.000 2.577 419 F HA 0.673 5.200 4.527 0.000 0.000 0.318 419 F C -0.205 175.606 175.800 0.019 0.000 1.065 419 F CA -1.986 56.036 58.000 0.038 0.000 0.929 419 F CB 0.414 39.436 39.000 0.036 0.000 1.237 419 F HN -0.323 nan 8.300 nan 0.000 0.468 420 I N 1.265 121.932 120.570 0.161 0.000 2.365 420 I HA 0.260 4.430 4.170 0.000 0.000 0.291 420 I C 1.058 177.269 176.117 0.156 0.000 1.004 420 I CA -0.270 61.083 61.300 0.090 0.000 1.311 420 I CB 1.827 39.855 38.000 0.048 0.000 1.401 420 I HN 0.899 nan 8.210 nan 0.000 0.491 421 T N 0.399 115.030 114.554 0.129 0.000 3.065 421 T HA 0.246 4.596 4.350 0.000 0.000 0.252 421 T C 0.545 175.260 174.700 0.025 0.000 1.099 421 T CA 0.130 62.296 62.100 0.110 0.000 1.063 421 T CB 0.155 69.106 68.868 0.138 0.000 0.948 421 T HN 0.586 nan 8.240 nan 0.000 0.506 422 E N -0.143 120.059 120.200 0.002 0.000 2.383 422 E HA 0.514 4.864 4.350 0.000 0.000 0.275 422 E C 0.062 176.634 176.600 -0.048 0.000 0.918 422 E CA -0.136 56.247 56.400 -0.028 0.000 0.764 422 E CB 2.271 31.971 29.700 -0.001 0.000 1.252 422 E HN 0.403 nan 8.360 nan 0.000 0.449 423 G N 0.881 109.629 108.800 -0.086 0.000 2.632 423 G HA2 -0.268 3.692 3.960 0.000 0.000 0.224 423 G HA3 -0.268 3.692 3.960 0.000 0.000 0.224 423 G C -1.487 173.301 174.900 -0.187 0.000 1.341 423 G CA -0.413 44.663 45.100 -0.040 0.000 0.880 423 G HN 0.395 nan 8.290 nan 0.000 0.566 424 Y N 0.894 121.207 120.300 0.023 0.000 2.406 424 Y HA 0.624 5.174 4.550 0.000 0.000 0.340 424 Y C 0.064 175.976 175.900 0.020 0.000 0.975 424 Y CA -0.642 57.471 58.100 0.022 0.000 1.056 424 Y CB 2.358 40.829 38.460 0.018 0.000 1.210 424 Y HN 0.507 nan 8.280 nan 0.000 0.448 425 E N 2.538 122.841 120.200 0.171 0.000 2.275 425 E HA 0.337 4.687 4.350 0.000 0.000 0.270 425 E C -1.153 175.504 176.600 0.095 0.000 0.882 425 E CA -0.861 55.603 56.400 0.106 0.000 0.758 425 E CB 2.989 32.727 29.700 0.064 0.000 1.195 425 E HN 0.317 nan 8.360 nan 0.000 0.419 426 V N 1.360 121.318 119.914 0.074 0.000 2.655 426 V HA 0.187 4.307 4.120 0.000 0.000 0.300 426 V C 1.476 177.597 176.094 0.044 0.000 1.044 426 V CA 1.388 63.722 62.300 0.058 0.000 1.095 426 V CB 0.641 32.490 31.823 0.043 0.000 0.952 426 V HN 1.021 nan 8.190 nan 0.000 0.485 427 G N 4.132 112.957 108.800 0.041 0.000 2.203 427 G HA2 -0.238 3.722 3.960 0.000 0.000 0.263 427 G HA3 -0.238 3.722 3.960 0.000 0.000 0.263 427 G C 0.204 175.116 174.900 0.019 0.000 1.012 427 G CA 0.031 45.148 45.100 0.028 0.000 0.749 427 G HN 0.576 nan 8.290 nan 0.000 0.512 428 R N -0.567 119.950 120.500 0.028 0.000 2.437 428 R HA 0.668 5.008 4.340 0.000 0.000 0.310 428 R C -0.713 175.600 176.300 0.021 0.000 0.955 428 R CA -0.691 55.423 56.100 0.023 0.000 0.851 428 R CB 2.200 32.519 30.300 0.033 0.000 1.161 428 R HN 0.174 nan 8.270 nan 0.000 0.446 429 V N 3.060 122.982 119.914 0.014 0.000 2.638 429 V HA 0.244 4.364 4.120 0.000 0.000 0.306 429 V C -0.390 175.709 176.094 0.009 0.000 1.052 429 V CA -1.066 61.238 62.300 0.008 0.000 0.885 429 V CB 2.445 34.270 31.823 0.003 0.000 0.999 429 V HN 0.591 nan 8.190 nan 0.000 0.424 430 N N 3.791 122.489 118.700 -0.003 0.000 2.448 430 N HA 0.272 5.012 4.740 0.000 0.000 0.250 430 N C 0.410 175.888 175.510 -0.052 0.000 1.136 430 N CA 0.215 53.250 53.050 -0.026 0.000 0.953 430 N CB 1.618 40.076 38.487 -0.049 0.000 1.251 430 N HN 0.897 nan 8.380 nan 0.000 0.502 431 G N 0.845 109.620 108.800 -0.042 0.000 2.563 431 G HA2 0.637 4.597 3.960 0.000 0.000 0.283 431 G HA3 0.637 4.597 3.960 0.000 0.000 0.283 431 G C -0.355 174.487 174.900 -0.097 0.000 1.309 431 G CA -0.367 44.701 45.100 -0.054 0.000 1.022 431 G HN 0.435 nan 8.290 nan 0.000 0.501 432 L N -0.809 120.358 121.223 -0.093 0.000 2.445 432 L HA 0.733 5.073 4.340 0.000 0.000 0.262 432 L C 0.054 176.859 176.870 -0.108 0.000 0.974 432 L CA -0.768 54.003 54.840 -0.115 0.000 0.822 432 L CB 2.292 44.288 42.059 -0.106 0.000 1.339 432 L HN 0.800 nan 8.230 nan 0.000 0.409 433 A N 1.247 123.996 122.820 -0.118 0.000 2.564 433 A HA 0.909 5.229 4.320 0.000 0.000 0.288 433 A C -1.272 176.263 177.584 -0.080 0.000 1.164 433 A CA -0.602 51.368 52.037 -0.110 0.000 0.712 433 A CB 2.066 20.969 19.000 -0.163 0.000 1.303 433 A HN 0.603 nan 8.150 nan 0.000 0.418 434 V N -0.501 119.374 119.914 -0.065 0.000 2.459 434 V HA 0.812 4.932 4.120 0.000 0.000 0.295 434 V C -0.381 175.697 176.094 -0.025 0.000 1.029 434 V CA -0.603 61.672 62.300 -0.042 0.000 0.874 434 V CB 0.629 32.430 31.823 -0.037 0.000 0.985 434 V HN 0.869 nan 8.190 nan 0.000 0.438 435 I N 3.021 123.586 120.570 -0.008 0.000 2.498 435 I HA 0.958 5.128 4.170 0.000 0.000 0.301 435 I C 1.097 177.213 176.117 -0.000 0.000 0.984 435 I CA -0.059 61.245 61.300 0.007 0.000 1.204 435 I CB 1.071 39.088 38.000 0.030 0.000 1.362 435 I HN 1.196 nan 8.210 nan 0.000 0.471 436 G N 4.788 113.588 108.800 0.000 0.000 2.581 436 G HA2 -0.309 3.651 3.960 0.000 0.000 0.291 436 G HA3 -0.309 3.651 3.960 0.000 0.000 0.291 436 G C 0.140 175.034 174.900 -0.009 0.000 1.277 436 G CA 0.698 45.796 45.100 -0.004 0.000 0.959 436 G HN 1.117 nan 8.290 nan 0.000 0.554 437 E N -0.148 120.046 120.200 -0.009 0.000 3.105 437 E HA 0.580 4.930 4.350 0.000 0.000 0.219 437 E C 0.530 177.122 176.600 -0.014 0.000 1.064 437 E CA 0.285 56.677 56.400 -0.012 0.000 1.342 437 E CB 0.267 29.960 29.700 -0.011 0.000 1.295 437 E HN 1.176 nan 8.360 nan 0.000 0.438 438 S N -0.328 115.362 115.700 -0.016 0.000 4.696 438 S HA 0.484 4.954 4.470 0.000 0.000 0.234 438 S C -0.004 174.584 174.600 -0.021 0.000 1.077 438 S CA -0.428 57.761 58.200 -0.018 0.000 1.108 438 S CB -0.610 62.581 63.200 -0.015 0.000 1.942 438 S HN 0.832 nan 8.310 nan 0.000 0.466 439 A N 1.110 123.919 122.820 -0.019 0.000 2.243 439 A HA 0.349 4.669 4.320 0.000 0.000 0.304 439 A C 0.727 178.296 177.584 -0.025 0.000 1.136 439 A CA 0.959 52.984 52.037 -0.020 0.000 1.385 439 A CB -1.297 17.698 19.000 -0.008 0.000 0.753 439 A HN 1.969 nan 8.150 nan 0.000 0.307 440 G N 1.015 109.793 108.800 -0.036 0.000 2.434 440 G HA2 0.717 4.677 3.960 0.000 0.000 0.330 440 G HA3 0.717 4.677 3.960 0.000 0.000 0.330 440 G C -0.095 174.781 174.900 -0.040 0.000 1.155 440 G CA -0.074 44.997 45.100 -0.048 0.000 0.917 440 G HN 1.685 nan 8.290 nan 0.000 0.493 441 I N -1.168 119.373 120.570 -0.047 0.000 2.828 441 I HA 0.584 4.754 4.170 0.000 0.000 0.302 441 I C -0.461 175.583 176.117 -0.121 0.000 1.101 441 I CA -1.418 59.859 61.300 -0.039 0.000 1.031 441 I CB 1.330 39.372 38.000 0.071 0.000 1.231 441 I HN 0.223 nan 8.210 nan 0.000 0.427 442 V N 4.849 124.635 119.914 -0.213 0.000 2.521 442 V HA 0.098 4.218 4.120 0.000 0.000 0.286 442 V C 0.112 176.103 176.094 -0.171 0.000 1.034 442 V CA -0.212 61.887 62.300 -0.335 0.000 1.045 442 V CB 0.991 32.280 31.823 -0.890 0.000 0.974 442 V HN 0.552 nan 8.190 nan 0.000 0.480 443 L N 9.965 131.090 121.223 -0.163 0.000 2.335 443 L HA 0.573 4.913 4.340 0.000 0.000 0.268 443 L C -2.419 174.438 176.870 -0.023 0.000 1.037 443 L CA -2.115 52.612 54.840 -0.187 0.000 0.895 443 L CB 1.122 43.020 42.059 -0.268 0.000 1.266 443 L HN 0.383 nan 8.230 nan 0.000 0.439 444 P HA 0.346 nan 4.420 nan 0.000 0.280 444 P C -0.788 176.580 177.300 0.114 0.000 1.244 444 P CA 0.092 63.267 63.100 0.124 0.000 0.784 444 P CB 0.942 32.769 31.700 0.212 0.000 0.913 445 I N 3.200 123.792 120.570 0.037 0.000 2.603 445 I HA 0.493 4.663 4.170 0.000 0.000 0.300 445 I C 0.259 176.342 176.117 -0.057 0.000 1.017 445 I CA -1.114 60.142 61.300 -0.074 0.000 1.098 445 I CB 1.779 39.717 38.000 -0.103 0.000 1.279 445 I HN 0.132 nan 8.210 nan 0.000 0.437 446 I N 2.343 122.856 120.570 -0.095 0.000 2.509 446 I HA 0.862 5.032 4.170 0.000 0.000 0.293 446 I C -0.434 175.637 176.117 -0.076 0.000 1.020 446 I CA -0.747 60.524 61.300 -0.049 0.000 1.088 446 I CB 1.875 39.859 38.000 -0.028 0.000 1.267 446 I HN 0.591 nan 8.210 nan 0.000 0.430 447 A N 4.506 127.305 122.820 -0.036 0.000 2.374 447 A HA 0.845 5.165 4.320 0.000 0.000 0.317 447 A C -0.799 176.802 177.584 0.027 0.000 1.094 447 A CA -0.511 51.517 52.037 -0.015 0.000 0.765 447 A CB 1.748 20.739 19.000 -0.016 0.000 1.268 447 A HN 0.850 nan 8.150 nan 0.000 0.438 448 E N -0.187 120.059 120.200 0.076 0.000 2.331 448 E HA 0.529 4.879 4.350 0.000 0.000 0.275 448 E C -1.213 175.511 176.600 0.206 0.000 0.895 448 E CA -0.813 55.654 56.400 0.110 0.000 0.753 448 E CB 2.656 32.399 29.700 0.072 0.000 1.216 448 E HN 0.785 nan 8.360 nan 0.000 0.434 449 V N -0.811 119.195 119.914 0.154 0.000 2.769 449 V HA 0.909 5.029 4.120 0.000 0.000 0.312 449 V C -0.469 175.713 176.094 0.148 0.000 1.061 449 V CA -0.494 61.890 62.300 0.141 0.000 0.931 449 V CB 1.648 33.502 31.823 0.053 0.000 1.010 449 V HN 0.801 nan 8.190 nan 0.000 0.433 450 T N 1.379 116.030 114.554 0.162 0.000 2.909 450 T HA 0.717 5.067 4.350 0.000 0.000 0.299 450 T C -3.103 171.643 174.700 0.075 0.000 1.073 450 T CA -1.998 60.181 62.100 0.133 0.000 0.999 450 T CB 1.940 70.937 68.868 0.214 0.000 1.098 450 T HN 0.723 nan 8.240 nan 0.000 0.477 451 P HA 0.112 nan 4.420 nan 0.000 0.267 451 P C 1.024 178.339 177.300 0.026 0.000 1.200 451 P CA -0.199 62.917 63.100 0.027 0.000 0.772 451 P CB 0.693 32.405 31.700 0.021 0.000 0.855 452 S N 2.548 118.254 115.700 0.011 0.000 2.496 452 S HA -0.016 4.454 4.470 0.000 0.000 0.224 452 S C 1.224 175.830 174.600 0.011 0.000 0.996 452 S CA -0.070 58.134 58.200 0.007 0.000 0.927 452 S CB -0.641 62.556 63.200 -0.006 0.000 0.774 452 S HN 0.366 nan 8.310 nan 0.000 0.524 458 G N 2.020 110.807 108.800 -0.021 0.000 2.562 458 G HA2 0.322 4.282 3.960 0.000 0.000 0.233 458 G HA3 0.322 4.282 3.960 0.000 0.000 0.233 458 G C -0.233 174.643 174.900 -0.041 0.000 1.266 458 G CA 0.116 45.195 45.100 -0.036 0.000 0.852 458 G HN 0.098 nan 8.290 nan 0.000 0.581 459 R N -0.358 120.104 120.500 -0.063 0.000 2.807 459 R HA 0.518 4.858 4.340 0.000 0.000 0.276 459 R C -1.178 175.069 176.300 -0.088 0.000 0.979 459 R CA -0.937 55.129 56.100 -0.057 0.000 0.928 459 R CB 2.544 32.817 30.300 -0.044 0.000 1.191 459 R HN 0.325 nan 8.270 nan 0.000 0.471 460 V N 3.312 123.189 119.914 -0.061 0.000 2.370 460 V HA 0.357 4.477 4.120 0.000 0.000 0.279 460 V C -0.315 175.747 176.094 -0.053 0.000 1.029 460 V CA -0.559 61.698 62.300 -0.071 0.000 0.870 460 V CB 1.255 33.056 31.823 -0.036 0.000 0.984 460 V HN 0.515 nan 8.190 nan 0.000 0.451 461 I N 4.915 125.438 120.570 -0.077 0.000 2.328 461 I HA 0.754 4.924 4.170 0.000 0.000 0.287 461 I C 0.283 176.421 176.117 0.034 0.000 1.012 461 I CA 0.295 61.593 61.300 -0.003 0.000 1.195 461 I CB 1.390 39.416 38.000 0.044 0.000 1.350 461 I HN 0.747 nan 8.210 nan 0.000 0.464 462 A N 4.109 126.961 122.820 0.053 0.000 2.589 462 A HA 0.883 5.203 4.320 0.000 0.000 0.296 462 A C -0.419 177.231 177.584 0.109 0.000 1.062 462 A CA -0.474 51.610 52.037 0.078 0.000 0.686 462 A CB 1.556 20.607 19.000 0.085 0.000 1.282 462 A HN 0.583 nan 8.150 nan 0.000 0.404 463 T N -1.420 113.220 114.554 0.143 0.000 2.804 463 T HA 0.958 5.308 4.350 0.000 0.000 0.290 463 T C 0.622 175.424 174.700 0.170 0.000 1.099 463 T CA 0.131 62.306 62.100 0.126 0.000 1.011 463 T CB 0.978 69.903 68.868 0.095 0.000 1.291 463 T HN 2.774 nan 8.240 nan 0.000 0.523 464 G N 0.900 109.773 108.800 0.122 0.000 2.741 464 G HA2 -0.148 3.812 3.960 0.000 0.000 0.222 464 G HA3 -0.148 3.812 3.960 0.000 0.000 0.222 464 G C 0.229 175.166 174.900 0.062 0.000 1.364 464 G CA 0.154 45.316 45.100 0.103 0.000 0.866 464 G HN 0.872 nan 8.290 nan 0.000 0.555 465 R N -0.330 120.185 120.500 0.025 0.000 2.152 465 R HA 0.079 4.419 4.340 0.000 0.000 0.232 465 R C 2.329 178.586 176.300 -0.071 0.000 1.117 465 R CA 1.756 57.846 56.100 -0.016 0.000 0.981 465 R CB -0.698 29.588 30.300 -0.023 0.000 0.870 465 R HN 0.537 nan 8.270 nan 0.000 0.451 466 L N 1.651 122.769 121.223 -0.175 0.000 2.592 466 L HA 0.109 4.449 4.340 0.000 0.000 0.227 466 L C 2.069 178.952 176.870 0.022 0.000 1.127 466 L CA 0.110 54.766 54.840 -0.306 0.000 0.884 466 L CB -0.578 40.875 42.059 -1.010 0.000 1.065 466 L HN 0.247 nan 8.230 nan 0.000 0.457 467 Q N 1.609 121.499 119.800 0.149 0.000 2.170 467 Q HA -0.254 4.086 4.340 0.000 0.000 0.203 467 Q C 1.724 177.803 176.000 0.132 0.000 0.976 467 Q CA 1.891 57.821 55.803 0.211 0.000 0.858 467 Q CB -0.375 28.452 28.738 0.148 0.000 0.907 467 Q HN 0.763 nan 8.270 nan 0.000 0.433 468 E N 0.745 120.990 120.200 0.076 0.000 2.110 468 E HA -0.198 4.152 4.350 0.000 0.000 0.193 468 E C 2.000 178.636 176.600 0.061 0.000 0.988 468 E CA 1.105 57.536 56.400 0.052 0.000 0.804 468 E CB -0.235 29.482 29.700 0.029 0.000 0.745 468 E HN 0.353 nan 8.360 nan 0.000 0.458 469 I N 2.023 122.635 120.570 0.070 0.000 2.142 469 I HA -0.211 3.959 4.170 0.000 0.000 0.240 469 I C 2.763 178.956 176.117 0.127 0.000 1.078 469 I CA 1.353 62.701 61.300 0.080 0.000 1.343 469 I CB -1.512 36.519 38.000 0.052 0.000 1.046 469 I HN 0.259 nan 8.210 nan 0.000 0.405 470 A N 1.045 123.993 122.820 0.215 0.000 1.892 470 A HA -0.237 4.083 4.320 0.000 0.000 0.218 470 A C 2.438 180.068 177.584 0.077 0.000 1.188 470 A CA 1.723 53.861 52.037 0.168 0.000 0.631 470 A CB -0.655 18.464 19.000 0.198 0.000 0.822 470 A HN 0.382 nan 8.150 nan 0.000 0.447 471 R N -0.841 119.700 120.500 0.069 0.000 2.148 471 R HA -0.085 4.255 4.340 0.000 0.000 0.223 471 R C 2.254 178.574 176.300 0.032 0.000 1.088 471 R CA 1.187 57.310 56.100 0.037 0.000 0.985 471 R CB -0.251 30.069 30.300 0.034 0.000 0.880 471 R HN 0.826 nan 8.270 nan 0.000 0.451 472 E N 1.177 121.401 120.200 0.041 0.000 2.047 472 E HA -0.157 4.193 4.350 0.000 0.000 0.191 472 E C 1.979 178.599 176.600 0.034 0.000 0.987 472 E CA 1.038 57.458 56.400 0.033 0.000 0.799 472 E CB -0.025 29.694 29.700 0.032 0.000 0.752 472 E HN 0.294 nan 8.360 nan 0.000 0.449 473 A N 0.714 123.559 122.820 0.042 0.000 1.917 473 A HA -0.172 4.148 4.320 0.000 0.000 0.219 473 A C 2.382 179.985 177.584 0.032 0.000 1.182 473 A CA 1.785 53.845 52.037 0.039 0.000 0.633 473 A CB -0.705 18.323 19.000 0.046 0.000 0.819 473 A HN 0.246 nan 8.150 nan 0.000 0.448 474 V N -0.634 119.295 119.914 0.025 0.000 2.379 474 V HA -0.249 3.871 4.120 0.000 0.000 0.245 474 V C 2.549 178.653 176.094 0.017 0.000 1.044 474 V CA 2.064 64.374 62.300 0.017 0.000 1.036 474 V CB -0.737 31.088 31.823 0.003 0.000 0.664 474 V HN 0.700 nan 8.190 nan 0.000 0.453 475 M N 0.809 120.419 119.600 0.017 0.000 2.149 475 M HA -0.203 4.277 4.480 0.000 0.000 0.261 475 M C 1.871 178.184 176.300 0.021 0.000 1.064 475 M CA 2.030 57.338 55.300 0.015 0.000 1.102 475 M CB -0.255 32.353 32.600 0.014 0.000 1.369 475 M HN 0.352 nan 8.290 nan 0.000 0.408 476 N N -0.578 118.139 118.700 0.028 0.000 2.290 476 N HA -0.071 4.669 4.740 0.000 0.000 0.179 476 N C 1.528 177.069 175.510 0.052 0.000 1.016 476 N CA 1.109 54.181 53.050 0.037 0.000 0.871 476 N CB -0.395 38.114 38.487 0.037 0.000 0.987 476 N HN 0.228 nan 8.380 nan 0.000 0.431 477 V N 0.221 120.168 119.914 0.054 0.000 2.719 477 V HA -0.089 4.031 4.120 0.000 0.000 0.252 477 V C 1.923 178.057 176.094 0.068 0.000 1.065 477 V CA 1.051 63.397 62.300 0.076 0.000 1.086 477 V CB -0.478 31.386 31.823 0.068 0.000 0.700 477 V HN 0.213 nan 8.190 nan 0.000 0.467 478 S N 0.544 116.268 115.700 0.039 0.000 2.378 478 S HA -0.302 4.168 4.470 0.000 0.000 0.229 478 S C 2.059 176.667 174.600 0.013 0.000 1.052 478 S CA 2.049 60.262 58.200 0.021 0.000 1.084 478 S CB -0.473 62.732 63.200 0.008 0.000 0.950 478 S HN 0.780 nan 8.310 nan 0.000 0.440 479 A N 0.891 123.720 122.820 0.016 0.000 2.021 479 A HA 0.126 4.446 4.320 0.000 0.000 0.216 479 A C 2.019 179.594 177.584 -0.016 0.000 1.163 479 A CA 0.786 52.817 52.037 -0.010 0.000 0.676 479 A CB -0.444 18.554 19.000 -0.004 0.000 0.818 479 A HN 0.548 nan 8.150 nan 0.000 0.453 480 I N 0.039 120.645 120.570 0.060 0.000 2.193 480 I HA -0.154 4.016 4.170 0.000 0.000 0.240 480 I C 2.126 178.334 176.117 0.152 0.000 1.084 480 I CA 2.067 63.466 61.300 0.165 0.000 1.365 480 I CB -0.794 37.401 38.000 0.326 0.000 1.064 480 I HN 0.318 nan 8.210 nan 0.000 0.410 481 I N 1.894 122.539 120.570 0.124 0.000 2.068 481 I HA -0.354 3.816 4.170 0.000 0.000 0.238 481 I C 2.613 178.703 176.117 -0.045 0.000 1.046 481 I CA 2.238 63.575 61.300 0.061 0.000 1.306 481 I CB -0.840 37.202 38.000 0.070 0.000 1.023 481 I HN 0.247 nan 8.210 nan 0.000 0.399 482 K N 0.438 120.802 120.400 -0.061 0.000 2.032 482 K HA -0.332 3.988 4.320 0.000 0.000 0.218 482 K C 2.422 178.907 176.600 -0.192 0.000 1.054 482 K CA 2.566 58.792 56.287 -0.102 0.000 0.941 482 K CB -0.376 32.075 32.500 -0.081 0.000 0.720 482 K HN 0.422 nan 8.250 nan 0.000 0.449 483 K N -0.829 119.387 120.400 -0.307 0.000 2.152 483 K HA -0.181 4.139 4.320 0.000 0.000 0.206 483 K C 1.681 177.779 176.600 -0.837 0.000 1.048 483 K CA 1.693 57.635 56.287 -0.576 0.000 0.933 483 K CB 0.013 32.051 32.500 -0.769 0.000 0.721 483 K HN 0.212 nan 8.250 nan 0.000 0.447 484 Y N -1.973 118.242 120.300 -0.143 0.000 2.535 484 Y HA 0.129 4.679 4.550 0.000 0.000 0.266 484 Y C 1.902 177.644 175.900 -0.264 0.000 1.088 484 Y CA 0.342 58.287 58.100 -0.258 0.000 1.285 484 Y CB 0.540 38.689 38.460 -0.519 0.000 1.166 484 Y HN -0.090 nan 8.280 nan 0.000 0.525 485 T N -1.533 112.942 114.554 -0.130 0.000 3.010 485 T HA 0.269 4.619 4.350 0.000 0.000 0.257 485 T C 1.876 176.532 174.700 -0.074 0.000 1.020 485 T CA 0.732 62.770 62.100 -0.103 0.000 0.938 485 T CB -0.028 68.784 68.868 -0.092 0.000 1.049 485 T HN 0.499 nan 8.240 nan 0.000 0.522 486 G N 2.488 111.238 108.800 -0.084 0.000 2.693 486 G HA2 -0.374 3.586 3.960 0.000 0.000 0.240 486 G HA3 -0.374 3.586 3.960 0.000 0.000 0.240 486 G C 0.490 175.361 174.900 -0.048 0.000 1.102 486 G CA 0.642 45.704 45.100 -0.065 0.000 0.694 486 G HN 0.510 nan 8.290 nan 0.000 0.531 487 R N 0.969 121.447 120.500 -0.038 0.000 2.862 487 R HA 0.317 4.657 4.340 0.000 0.000 0.267 487 R C -0.420 175.865 176.300 -0.025 0.000 0.995 487 R CA 1.084 57.170 56.100 -0.024 0.000 1.140 487 R CB 0.190 30.483 30.300 -0.012 0.000 1.031 487 R HN 0.288 nan 8.270 nan 0.000 0.459 488 D N 1.686 122.075 120.400 -0.018 0.000 2.336 488 D HA 0.106 4.746 4.640 0.000 0.000 0.248 488 D C 1.012 177.304 176.300 -0.013 0.000 1.326 488 D CA -0.342 53.647 54.000 -0.018 0.000 0.973 488 D CB 0.751 41.539 40.800 -0.021 0.000 1.255 488 D HN 0.414 nan 8.370 nan 0.000 0.558 489 I N 1.353 121.917 120.570 -0.010 0.000 2.381 489 I HA -0.329 3.841 4.170 0.000 0.000 0.255 489 I C 1.926 178.032 176.117 -0.018 0.000 1.140 489 I CA 0.907 62.200 61.300 -0.011 0.000 1.404 489 I CB -0.156 37.840 38.000 -0.007 0.000 1.075 489 I HN 0.281 nan 8.210 nan 0.000 0.433 490 S N 1.298 116.988 115.700 -0.017 0.000 2.380 490 S HA -0.218 4.252 4.470 0.000 0.000 0.229 490 S C 1.140 175.729 174.600 -0.018 0.000 1.043 490 S CA 1.821 60.011 58.200 -0.017 0.000 1.038 490 S CB -0.662 62.529 63.200 -0.016 0.000 0.872 490 S HN 0.680 nan 8.310 nan 0.000 0.456 491 N N 0.255 118.946 118.700 -0.015 0.000 2.455 491 N HA 0.278 5.018 4.740 0.000 0.000 0.258 491 N C -0.485 175.018 175.510 -0.011 0.000 1.158 491 N CA -0.005 53.037 53.050 -0.012 0.000 0.893 491 N CB 0.164 38.645 38.487 -0.009 0.000 1.173 491 N HN 0.349 nan 8.380 nan 0.000 0.503 492 M N 0.299 119.887 119.600 -0.020 0.000 2.531 492 M HA 0.261 4.742 4.480 0.000 0.000 0.286 492 M C -1.714 174.553 176.300 -0.055 0.000 1.232 492 M CA -0.709 54.577 55.300 -0.023 0.000 0.877 492 M CB 2.623 35.211 32.600 -0.020 0.000 1.726 492 M HN -0.066 nan 8.290 nan 0.000 0.463 493 D N 1.876 122.228 120.400 -0.081 0.000 2.233 493 D HA 0.422 5.062 4.640 0.000 0.000 0.240 493 D C -0.948 175.135 176.300 -0.361 0.000 1.074 493 D CA -0.147 53.719 54.000 -0.222 0.000 0.838 493 D CB 2.094 42.751 40.800 -0.238 0.000 1.124 493 D HN 0.173 nan 8.370 nan 0.000 0.475 494 V N 4.286 124.000 119.914 -0.333 0.000 2.364 494 V HA 0.162 4.282 4.120 0.000 0.000 0.272 494 V C 0.108 176.002 176.094 -0.334 0.000 1.036 494 V CA -0.598 61.552 62.300 -0.251 0.000 0.880 494 V CB 0.794 32.548 31.823 -0.115 0.000 0.991 494 V HN 0.441 nan 8.190 nan 0.000 0.460 495 H N 5.709 124.766 119.070 -0.021 0.000 2.504 495 H HA 0.606 5.162 4.556 -0.000 0.000 0.322 495 H C -0.682 174.612 175.328 -0.056 0.000 1.055 495 H CA -0.365 55.666 56.048 -0.028 0.000 1.231 495 H CB 2.112 31.862 29.762 -0.020 0.000 1.417 495 H HN 0.483 nan 8.280 nan 0.000 0.472 496 I N 2.889 123.471 120.570 0.020 0.000 2.545 496 I HA 0.203 4.373 4.170 0.000 0.000 0.292 496 I C -0.378 175.643 176.117 -0.161 0.000 1.040 496 I CA -0.487 60.746 61.300 -0.112 0.000 1.068 496 I CB 2.234 40.121 38.000 -0.189 0.000 1.251 496 I HN 0.389 nan 8.210 nan 0.000 0.424 497 Q N 4.549 124.209 119.800 -0.234 0.000 2.413 497 Q HA 0.551 4.891 4.340 0.000 0.000 0.276 497 Q C -1.563 174.169 176.000 -0.446 0.000 1.099 497 Q CA -0.867 54.809 55.803 -0.211 0.000 0.814 497 Q CB 2.931 31.653 28.738 -0.028 0.000 1.379 497 Q HN 0.358 nan 8.270 nan 0.000 0.436 498 F N 0.813 120.828 119.950 0.108 0.000 2.411 498 F HA 0.222 4.749 4.527 0.000 0.000 0.355 498 F C 0.133 176.079 175.800 0.244 0.000 1.117 498 F CA -0.834 57.257 58.000 0.151 0.000 1.139 498 F CB 0.816 39.917 39.000 0.168 0.000 1.120 498 F HN 0.158 nan 8.300 nan 0.000 0.493 499 V N 4.220 124.345 119.914 0.350 0.000 2.415 499 V HA 0.582 4.702 4.120 0.000 0.000 0.267 499 V C 0.689 177.005 176.094 0.369 0.000 1.042 499 V CA 0.173 62.644 62.300 0.285 0.000 1.000 499 V CB -0.231 31.707 31.823 0.191 0.000 1.015 499 V HN 1.106 nan 8.190 nan 0.000 0.478 500 G N 3.969 112.877 108.800 0.179 0.000 2.549 500 G HA2 0.015 3.975 3.960 0.000 0.000 0.404 500 G HA3 0.015 3.975 3.960 0.000 0.000 0.404 500 G C -0.331 174.426 174.900 -0.238 0.000 1.292 500 G CA -0.255 44.790 45.100 -0.092 0.000 0.935 500 G HN 1.100 nan 8.290 nan 0.000 0.512 501 T N -1.110 113.098 114.554 -0.576 0.000 2.863 501 T HA 0.713 5.063 4.350 0.000 0.000 0.285 501 T C -1.189 173.081 174.700 -0.717 0.000 1.009 501 T CA -0.406 61.461 62.100 -0.389 0.000 0.989 501 T CB 1.253 70.020 68.868 -0.167 0.000 1.004 501 T HN 1.062 nan 8.240 nan 0.000 0.455 502 Y N 2.153 122.444 120.300 -0.015 0.000 2.497 502 Y HA 0.361 4.911 4.550 -0.000 0.000 0.333 502 Y C 0.485 176.346 175.900 -0.065 0.000 1.046 502 Y CA -0.896 57.174 58.100 -0.051 0.000 1.160 502 Y CB 0.686 39.084 38.460 -0.104 0.000 1.123 502 Y HN 0.588 nan 8.280 nan 0.000 0.638 503 E N 0.368 120.589 120.200 0.035 0.000 2.354 503 E HA 0.361 4.711 4.350 0.000 0.000 0.269 503 E C 0.947 177.561 176.600 0.022 0.000 1.036 503 E CA 0.763 57.172 56.400 0.015 0.000 0.876 503 E CB 1.184 30.878 29.700 -0.010 0.000 1.009 503 E HN 0.837 nan 8.360 nan 0.000 0.416 504 G N 1.875 110.682 108.800 0.012 0.000 2.184 504 G HA2 -0.268 3.692 3.960 0.000 0.000 0.264 504 G HA3 -0.268 3.692 3.960 0.000 0.000 0.264 504 G C 0.137 175.043 174.900 0.009 0.000 0.975 504 G CA 0.338 45.444 45.100 0.010 0.000 0.642 504 G HN 0.382 nan 8.290 nan 0.000 0.536 505 V N 1.583 121.504 119.914 0.013 0.000 2.435 505 V HA 0.513 4.633 4.120 0.000 0.000 0.290 505 V C 0.093 176.156 176.094 -0.052 0.000 1.030 505 V CA -0.998 61.295 62.300 -0.011 0.000 0.881 505 V CB 1.770 33.598 31.823 0.008 0.000 0.983 505 V HN 0.365 nan 8.190 nan 0.000 0.445 506 E N 3.415 123.580 120.200 -0.059 0.000 2.146 506 E HA 0.513 4.863 4.350 0.000 0.000 0.282 506 E C 0.226 176.766 176.600 -0.099 0.000 0.989 506 E CA -0.368 55.989 56.400 -0.073 0.000 0.799 506 E CB 2.049 31.718 29.700 -0.051 0.000 1.088 506 E HN 0.774 nan 8.360 nan 0.000 0.397 507 G N 2.545 111.270 108.800 -0.124 0.000 2.504 507 G HA2 0.131 4.091 3.960 0.000 0.000 0.288 507 G HA3 0.131 4.091 3.960 0.000 0.000 0.288 507 G C -0.308 174.552 174.900 -0.066 0.000 1.182 507 G CA -0.602 44.425 45.100 -0.121 0.000 0.894 507 G HN 0.396 nan 8.290 nan 0.000 0.521 508 D N 0.392 120.762 120.400 -0.049 0.000 2.351 508 D HA 0.194 4.834 4.640 0.000 0.000 0.251 508 D C 0.726 177.018 176.300 -0.012 0.000 1.137 508 D CA 0.243 54.226 54.000 -0.028 0.000 0.879 508 D CB 1.253 42.038 40.800 -0.025 0.000 1.181 508 D HN 0.174 nan 8.370 nan 0.000 0.448 509 S N 1.055 116.749 115.700 -0.009 0.000 2.953 509 S HA 0.058 4.528 4.470 0.000 0.000 0.348 509 S C 0.862 175.469 174.600 0.011 0.000 1.215 509 S CA 0.632 58.833 58.200 0.002 0.000 1.019 509 S CB -0.082 63.118 63.200 0.000 0.000 0.726 509 S HN 0.639 nan 8.310 nan 0.000 0.503 510 A N 3.210 126.043 122.820 0.022 0.000 2.783 510 A HA -0.165 4.155 4.320 0.000 0.000 0.292 510 A C 0.845 178.446 177.584 0.028 0.000 1.495 510 A CA 0.839 52.893 52.037 0.028 0.000 0.787 510 A CB -2.286 16.727 19.000 0.023 0.000 1.017 510 A HN 1.583 nan 8.150 nan 0.000 0.516 511 S N -0.555 115.166 115.700 0.035 0.000 2.560 511 S HA 0.377 4.847 4.470 0.000 0.000 0.284 511 S C 1.410 176.024 174.600 0.025 0.000 1.327 511 S CA -0.034 58.182 58.200 0.026 0.000 1.055 511 S CB 0.141 63.364 63.200 0.038 0.000 0.868 511 S HN 1.399 nan 8.310 nan 0.000 0.506 512 I N 2.047 122.622 120.570 0.009 0.000 2.761 512 I HA -0.005 4.165 4.170 0.000 0.000 0.261 512 I C 2.057 178.177 176.117 0.005 0.000 1.198 512 I CA 0.908 62.211 61.300 0.004 0.000 1.482 512 I CB -0.801 37.194 38.000 -0.009 0.000 1.100 512 I HN 0.706 nan 8.210 nan 0.000 0.445 513 S N 1.984 117.689 115.700 0.007 0.000 2.402 513 S HA -0.024 4.446 4.470 0.000 0.000 0.229 513 S C 1.932 176.539 174.600 0.010 0.000 1.021 513 S CA 0.857 59.060 58.200 0.006 0.000 0.974 513 S CB -0.801 62.401 63.200 0.003 0.000 0.800 513 S HN 0.524 nan 8.310 nan 0.000 0.484 514 I N 2.471 123.055 120.570 0.024 0.000 2.163 514 I HA -0.096 4.074 4.170 0.000 0.000 0.240 514 I C 3.085 179.205 176.117 0.005 0.000 1.081 514 I CA 1.131 62.434 61.300 0.005 0.000 1.353 514 I CB -0.720 37.300 38.000 0.033 0.000 1.054 514 I HN 0.378 nan 8.210 nan 0.000 0.407 515 A N 0.223 123.054 122.820 0.019 0.000 1.978 515 A HA -0.221 4.099 4.320 0.000 0.000 0.220 515 A C 2.359 179.960 177.584 0.028 0.000 1.170 515 A CA 2.546 54.599 52.037 0.026 0.000 0.636 515 A CB -1.100 17.919 19.000 0.033 0.000 0.810 515 A HN 0.432 nan 8.150 nan 0.000 0.448 516 T N -0.157 114.408 114.554 0.018 0.000 2.857 516 T HA 0.120 4.470 4.350 0.000 0.000 0.266 516 T C 2.240 176.954 174.700 0.024 0.000 1.048 516 T CA 1.200 63.311 62.100 0.019 0.000 1.139 516 T CB -0.341 68.532 68.868 0.008 0.000 0.874 516 T HN 0.592 nan 8.240 nan 0.000 0.455 517 A N 1.223 124.050 122.820 0.013 0.000 1.902 517 A HA -0.057 4.263 4.320 0.000 0.000 0.217 517 A C 2.551 180.144 177.584 0.016 0.000 1.181 517 A CA 1.390 53.432 52.037 0.009 0.000 0.623 517 A CB -1.062 17.927 19.000 -0.019 0.000 0.818 517 A HN 0.342 nan 8.150 nan 0.000 0.443 518 V N 0.672 120.594 119.914 0.014 0.000 2.255 518 V HA -0.268 3.852 4.120 0.000 0.000 0.247 518 V C 2.440 178.559 176.094 0.042 0.000 1.051 518 V CA 1.935 64.248 62.300 0.022 0.000 1.018 518 V CB -0.750 31.083 31.823 0.016 0.000 0.641 518 V HN 0.519 nan 8.190 nan 0.000 0.445 519 I N 0.184 120.790 120.570 0.059 0.000 2.226 519 I HA -0.195 3.975 4.170 0.000 0.000 0.245 519 I C 2.741 178.902 176.117 0.074 0.000 1.100 519 I CA 1.836 63.188 61.300 0.087 0.000 1.374 519 I CB -1.686 36.390 38.000 0.128 0.000 1.057 519 I HN 0.372 nan 8.210 nan 0.000 0.413 520 S N 0.774 116.511 115.700 0.062 0.000 2.372 520 S HA -0.264 4.206 4.470 0.000 0.000 0.227 520 S C 2.215 176.844 174.600 0.048 0.000 1.044 520 S CA 2.001 60.235 58.200 0.056 0.000 1.050 520 S CB -0.211 63.020 63.200 0.052 0.000 0.901 520 S HN 0.526 nan 8.310 nan 0.000 0.447 521 A N 0.983 123.828 122.820 0.042 0.000 1.873 521 A HA 0.079 4.399 4.320 0.000 0.000 0.215 521 A C 2.201 179.808 177.584 0.039 0.000 1.186 521 A CA 1.377 53.437 52.037 0.038 0.000 0.616 521 A CB -0.659 18.363 19.000 0.036 0.000 0.823 521 A HN 0.620 nan 8.150 nan 0.000 0.442 522 I N -0.411 120.183 120.570 0.040 0.000 2.286 522 I HA -0.141 4.029 4.170 0.000 0.000 0.245 522 I C 1.867 178.005 176.117 0.036 0.000 1.104 522 I CA 1.128 62.450 61.300 0.037 0.000 1.397 522 I CB -0.282 37.742 38.000 0.039 0.000 1.072 522 I HN 0.320 nan 8.210 nan 0.000 0.417 523 E N 0.500 120.727 120.200 0.045 0.000 2.478 523 E HA 0.061 4.411 4.350 0.000 0.000 0.194 523 E C 1.457 178.078 176.600 0.035 0.000 1.045 523 E CA 0.699 57.125 56.400 0.042 0.000 0.868 523 E CB 0.233 29.968 29.700 0.059 0.000 0.885 523 E HN 0.539 nan 8.360 nan 0.000 0.505 524 G N 2.037 110.858 108.800 0.034 0.000 2.153 524 G HA2 -0.291 3.669 3.960 0.000 0.000 0.252 524 G HA3 -0.291 3.669 3.960 0.000 0.000 0.252 524 G C 0.260 175.176 174.900 0.028 0.000 0.994 524 G CA 0.355 45.472 45.100 0.028 0.000 0.698 524 G HN 0.265 nan 8.290 nan 0.000 0.521 525 I N 1.029 121.621 120.570 0.037 0.000 2.359 525 I HA 0.337 4.507 4.170 0.000 0.000 0.294 525 I C -2.012 174.139 176.117 0.056 0.000 0.987 525 I CA -2.659 58.661 61.300 0.033 0.000 1.225 525 I CB 1.679 39.700 38.000 0.035 0.000 1.366 525 I HN -0.176 nan 8.210 nan 0.000 0.466 526 P HA 0.038 nan 4.420 nan 0.000 0.268 526 P C -0.555 176.878 177.300 0.222 0.000 1.205 526 P CA -0.103 63.080 63.100 0.138 0.000 0.771 526 P CB 0.546 32.336 31.700 0.151 0.000 0.858 527 V N 3.282 123.321 119.914 0.208 0.000 2.546 527 V HA 0.095 4.215 4.120 0.000 0.000 0.284 527 V C 0.644 176.799 176.094 0.102 0.000 1.050 527 V CA -0.286 62.118 62.300 0.174 0.000 0.981 527 V CB 0.981 32.849 31.823 0.076 0.000 0.990 527 V HN 0.512 nan 8.190 nan 0.000 0.474 528 D N 3.763 124.129 120.400 -0.057 0.000 2.382 528 D HA 0.023 4.663 4.640 0.000 0.000 0.259 528 D C 0.914 177.045 176.300 -0.281 0.000 1.224 528 D CA 0.139 53.818 54.000 -0.535 0.000 0.894 528 D CB 1.235 41.861 40.800 -0.290 0.000 1.127 528 D HN 0.446 nan 8.370 nan 0.000 0.487 529 Q N 1.638 121.252 119.800 -0.309 0.000 2.432 529 Q HA -0.055 4.285 4.340 0.000 0.000 0.205 529 Q C 1.620 177.565 176.000 -0.091 0.000 0.945 529 Q CA 0.410 56.138 55.803 -0.125 0.000 0.924 529 Q CB 0.057 28.755 28.738 -0.067 0.000 1.016 529 Q HN 0.557 nan 8.270 nan 0.000 0.503 530 S N -1.332 114.286 115.700 -0.136 0.000 2.575 530 S HA 0.128 4.598 4.470 0.000 0.000 0.215 530 S C 0.652 175.209 174.600 -0.071 0.000 0.966 530 S CA -0.412 57.739 58.200 -0.082 0.000 0.911 530 S CB 0.247 63.393 63.200 -0.089 0.000 0.780 530 S HN -0.046 nan 8.310 nan 0.000 0.514 531 V N 2.438 122.305 119.914 -0.080 0.000 2.328 531 V HA 0.752 4.872 4.120 0.000 0.000 0.278 531 V C 0.629 176.685 176.094 -0.064 0.000 1.021 531 V CA -0.736 61.527 62.300 -0.062 0.000 0.838 531 V CB 0.344 32.137 31.823 -0.050 0.000 0.999 531 V HN 0.531 nan 8.190 nan 0.000 0.447 532 A N 6.561 129.337 122.820 -0.074 0.000 2.280 532 A HA 0.951 5.271 4.320 0.000 0.000 0.268 532 A C -0.097 177.445 177.584 -0.070 0.000 1.111 532 A CA -0.364 51.624 52.037 -0.081 0.000 0.814 532 A CB 0.710 19.645 19.000 -0.108 0.000 1.093 532 A HN 1.178 nan 8.150 nan 0.000 0.498 533 M N -0.562 118.998 119.600 -0.066 0.000 2.365 533 M HA 0.627 5.107 4.480 0.000 0.000 0.288 533 M C -1.001 175.266 176.300 -0.055 0.000 1.152 533 M CA -0.307 54.958 55.300 -0.058 0.000 0.948 533 M CB 1.815 34.389 32.600 -0.043 0.000 1.729 533 M HN 0.634 nan 8.290 nan 0.000 0.487 534 T N 1.150 115.672 114.554 -0.053 0.000 2.909 534 T HA 0.981 5.331 4.350 0.000 0.000 0.299 534 T C -0.576 174.101 174.700 -0.038 0.000 1.073 534 T CA 0.420 62.492 62.100 -0.046 0.000 0.999 534 T CB 1.986 70.822 68.868 -0.054 0.000 1.098 534 T HN 1.486 nan 8.240 nan 0.000 0.477 535 G N 1.461 110.244 108.800 -0.029 0.000 2.321 535 G HA2 0.440 4.400 3.960 0.000 0.000 0.298 535 G HA3 0.440 4.400 3.960 0.000 0.000 0.298 535 G C -1.510 173.382 174.900 -0.013 0.000 1.385 535 G CA -0.623 44.463 45.100 -0.023 0.000 0.856 535 G HN 0.774 nan 8.290 nan 0.000 0.584 536 S N -0.834 114.860 115.700 -0.009 0.000 2.501 536 S HA 0.679 5.149 4.470 0.000 0.000 0.301 536 S C -0.609 173.993 174.600 0.004 0.000 1.096 536 S CA -0.511 57.688 58.200 -0.001 0.000 1.063 536 S CB 1.550 64.749 63.200 -0.002 0.000 1.042 536 S HN 0.943 nan 8.310 nan 0.000 0.494 537 L N 3.939 125.169 121.223 0.011 0.000 2.282 537 L HA 0.592 4.932 4.340 0.000 0.000 0.288 537 L C 0.237 177.121 176.870 0.023 0.000 1.033 537 L CA -0.078 54.773 54.840 0.018 0.000 0.807 537 L CB 1.258 43.331 42.059 0.024 0.000 1.209 537 L HN 0.694 nan 8.230 nan 0.000 0.423 538 S N 3.331 119.047 115.700 0.026 0.000 2.601 538 S HA 0.200 4.670 4.470 0.000 0.000 0.271 538 S C 1.219 175.845 174.600 0.044 0.000 1.305 538 S CA -0.129 58.090 58.200 0.031 0.000 1.022 538 S CB 1.426 64.643 63.200 0.028 0.000 0.940 538 S HN 0.963 nan 8.310 nan 0.000 0.525 539 V N 1.723 121.662 119.914 0.041 0.000 2.828 539 V HA -0.103 4.017 4.120 0.000 0.000 0.260 539 V C 1.982 178.119 176.094 0.070 0.000 1.101 539 V CA 2.159 64.488 62.300 0.048 0.000 1.123 539 V CB -1.005 30.838 31.823 0.033 0.000 0.704 539 V HN 1.013 nan 8.190 nan 0.000 0.493 540 K N -0.155 120.287 120.400 0.070 0.000 2.418 540 K HA 0.176 4.496 4.320 0.000 0.000 0.195 540 K C 1.462 178.138 176.600 0.127 0.000 1.035 540 K CA 0.883 57.227 56.287 0.096 0.000 1.003 540 K CB -0.037 32.507 32.500 0.072 0.000 0.793 540 K HN 0.784 nan 8.250 nan 0.000 0.494 541 G N 0.998 109.859 108.800 0.103 0.000 2.179 541 G HA2 -0.155 3.805 3.960 0.000 0.000 0.220 541 G HA3 -0.155 3.805 3.960 0.000 0.000 0.220 541 G C -0.536 174.384 174.900 0.033 0.000 0.990 541 G CA -0.239 44.914 45.100 0.089 0.000 0.646 541 G HN 0.279 nan 8.290 nan 0.000 0.517 542 E N 0.263 120.482 120.200 0.032 0.000 2.331 542 E HA 0.506 4.856 4.350 0.000 0.000 0.272 542 E C 0.450 177.053 176.600 0.006 0.000 1.036 542 E CA -0.552 55.856 56.400 0.014 0.000 0.864 542 E CB 1.621 31.331 29.700 0.016 0.000 1.035 542 E HN 0.200 nan 8.360 nan 0.000 0.408 543 V N 5.184 125.095 119.914 -0.005 0.000 2.339 543 V HA 0.148 4.268 4.120 0.000 0.000 0.261 543 V C 0.413 176.502 176.094 -0.009 0.000 1.058 543 V CA -0.347 61.947 62.300 -0.010 0.000 0.897 543 V CB -0.249 31.562 31.823 -0.020 0.000 1.052 543 V HN 0.414 nan 8.190 nan 0.000 0.480 544 L N 8.096 129.316 121.223 -0.005 0.000 2.417 544 L HA 0.396 4.736 4.340 0.000 0.000 0.268 544 L C -1.767 175.096 176.870 -0.011 0.000 1.158 544 L CA -1.731 53.105 54.840 -0.006 0.000 0.819 544 L CB 0.497 42.555 42.059 -0.001 0.000 1.112 544 L HN 0.366 nan 8.230 nan 0.000 0.458 545 P HA 0.143 nan 4.420 nan 0.000 0.272 545 P C -0.892 176.398 177.300 -0.017 0.000 1.254 545 P CA -0.164 62.926 63.100 -0.016 0.000 0.795 545 P CB 0.803 32.494 31.700 -0.015 0.000 1.022 546 V N -4.677 115.224 119.914 -0.021 0.000 3.188 546 V HA 0.869 4.989 4.120 0.000 0.000 0.305 546 V C 0.059 176.138 176.094 -0.025 0.000 1.232 546 V CA -0.806 61.481 62.300 -0.023 0.000 1.043 546 V CB 1.317 33.123 31.823 -0.028 0.000 1.068 546 V HN 0.737 nan 8.190 nan 0.000 0.439 547 G N -0.096 108.688 108.800 -0.026 0.000 2.588 547 G HA2 0.558 4.518 3.960 0.000 0.000 0.281 547 G HA3 0.558 4.518 3.960 0.000 0.000 0.281 547 G C 0.972 175.853 174.900 -0.032 0.000 1.236 547 G CA -0.178 44.906 45.100 -0.026 0.000 0.969 547 G HN 2.571 nan 8.290 nan 0.000 0.504 548 G N -1.960 106.821 108.800 -0.031 0.000 2.341 548 G HA2 -0.206 3.754 3.960 0.000 0.000 0.292 548 G HA3 -0.206 3.754 3.960 0.000 0.000 0.292 548 G C 0.968 175.844 174.900 -0.041 0.000 1.021 548 G CA 0.532 45.611 45.100 -0.035 0.000 0.905 548 G HN 0.871 nan 8.290 nan 0.000 0.508 549 V N -0.219 119.672 119.914 -0.038 0.000 2.453 549 V HA -0.147 3.973 4.120 0.000 0.000 0.247 549 V C 2.976 179.042 176.094 -0.047 0.000 1.048 549 V CA 2.840 65.115 62.300 -0.043 0.000 1.049 549 V CB -0.561 31.239 31.823 -0.038 0.000 0.672 549 V HN 0.595 nan 8.190 nan 0.000 0.457 550 T N 0.023 114.552 114.554 -0.042 0.000 2.684 550 T HA -0.284 4.066 4.350 0.000 0.000 0.267 550 T C 1.876 176.541 174.700 -0.060 0.000 1.036 550 T CA 1.915 63.987 62.100 -0.046 0.000 1.148 550 T CB -0.285 68.562 68.868 -0.036 0.000 0.863 550 T HN 0.521 nan 8.240 nan 0.000 0.436 551 Q N 0.966 120.733 119.800 -0.055 0.000 2.167 551 Q HA 0.044 4.384 4.340 0.000 0.000 0.202 551 Q C 2.256 178.214 176.000 -0.069 0.000 0.970 551 Q CA 1.096 56.863 55.803 -0.060 0.000 0.855 551 Q CB -0.208 28.502 28.738 -0.047 0.000 0.911 551 Q HN 0.435 nan 8.270 nan 0.000 0.438 552 K N 0.287 120.646 120.400 -0.068 0.000 2.057 552 K HA -0.082 4.238 4.320 0.000 0.000 0.207 552 K C 1.948 178.494 176.600 -0.090 0.000 1.049 552 K CA 1.171 57.410 56.287 -0.080 0.000 0.931 552 K CB -0.124 32.332 32.500 -0.073 0.000 0.714 552 K HN 0.157 nan 8.250 nan 0.000 0.440 553 I N 1.276 121.797 120.570 -0.082 0.000 2.202 553 I HA -0.270 3.900 4.170 0.000 0.000 0.242 553 I C 2.128 178.183 176.117 -0.103 0.000 1.091 553 I CA 1.370 62.620 61.300 -0.084 0.000 1.368 553 I CB -0.188 37.772 38.000 -0.067 0.000 1.058 553 I HN 0.198 nan 8.210 nan 0.000 0.410 554 E N 0.887 121.015 120.200 -0.121 0.000 2.070 554 E HA -0.297 4.053 4.350 0.000 0.000 0.197 554 E C 2.306 178.830 176.600 -0.126 0.000 1.004 554 E CA 1.512 57.816 56.400 -0.160 0.000 0.805 554 E CB -0.310 29.295 29.700 -0.159 0.000 0.744 554 E HN 0.558 nan 8.360 nan 0.000 0.451 555 A N 1.328 124.083 122.820 -0.108 0.000 1.933 555 A HA -0.109 4.211 4.320 0.000 0.000 0.218 555 A C 2.359 179.863 177.584 -0.134 0.000 1.175 555 A CA 1.712 53.685 52.037 -0.107 0.000 0.628 555 A CB -0.505 18.428 19.000 -0.111 0.000 0.814 555 A HN 0.303 nan 8.150 nan 0.000 0.444 556 A N -0.313 122.428 122.820 -0.133 0.000 1.929 556 A HA 0.049 4.369 4.320 0.000 0.000 0.216 556 A C 2.101 179.631 177.584 -0.090 0.000 1.176 556 A CA 1.299 53.255 52.037 -0.135 0.000 0.628 556 A CB -0.467 18.464 19.000 -0.115 0.000 0.816 556 A HN 0.475 nan 8.150 nan 0.000 0.444 557 I N -0.948 119.575 120.570 -0.078 0.000 2.233 557 I HA -0.250 3.920 4.170 0.000 0.000 0.243 557 I C 2.740 178.843 176.117 -0.024 0.000 1.093 557 I CA 1.672 62.946 61.300 -0.044 0.000 1.380 557 I CB -0.310 37.654 38.000 -0.060 0.000 1.067 557 I HN 0.388 nan 8.210 nan 0.000 0.413 558 Q N 1.495 121.269 119.800 -0.043 0.000 2.077 558 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 558 Q C 2.036 178.055 176.000 0.032 0.000 0.989 558 Q CA 2.464 58.263 55.803 -0.007 0.000 0.853 558 Q CB -0.359 28.366 28.738 -0.021 0.000 0.907 558 Q HN 0.509 nan 8.270 nan 0.000 0.418 559 A N -0.957 121.870 122.820 0.012 0.000 2.248 559 A HA 0.274 4.594 4.320 0.000 0.000 0.210 559 A C 1.461 179.118 177.584 0.121 0.000 1.174 559 A CA 0.965 53.061 52.037 0.099 0.000 0.750 559 A CB -0.899 18.038 19.000 -0.105 0.000 0.780 559 A HN 0.805 nan 8.150 nan 0.000 0.478 560 G N -1.222 107.611 108.800 0.055 0.000 2.137 560 G HA2 -0.212 3.748 3.960 0.000 0.000 0.237 560 G HA3 -0.212 3.748 3.960 0.000 0.000 0.237 560 G C 0.029 174.949 174.900 0.035 0.000 1.002 560 G CA 0.205 45.336 45.100 0.052 0.000 0.702 560 G HN 0.476 nan 8.290 nan 0.000 0.515 561 L N -0.507 120.717 121.223 0.001 0.000 2.439 561 L HA 0.327 4.667 4.340 0.000 0.000 0.269 561 L C 1.783 178.642 176.870 -0.019 0.000 1.179 561 L CA -0.361 54.465 54.840 -0.022 0.000 0.828 561 L CB 0.472 42.491 42.059 -0.066 0.000 1.106 561 L HN -0.032 nan 8.230 nan 0.000 0.467 562 K N 1.422 121.808 120.400 -0.022 0.000 2.244 562 K HA 0.179 4.500 4.320 0.000 0.000 0.200 562 K C -0.010 176.577 176.600 -0.023 0.000 1.052 562 K CA 0.791 57.069 56.287 -0.016 0.000 0.980 562 K CB 0.407 32.901 32.500 -0.011 0.000 0.838 562 K HN 0.535 nan 8.250 nan 0.000 0.481 563 K N 0.723 121.101 120.400 -0.036 0.000 2.435 563 K HA 0.437 4.757 4.320 0.000 0.000 0.251 563 K C -1.323 175.241 176.600 -0.060 0.000 0.954 563 K CA -0.706 55.554 56.287 -0.045 0.000 0.820 563 K CB 3.123 35.598 32.500 -0.042 0.000 1.292 563 K HN -0.209 nan 8.250 nan 0.000 0.436 564 V N 3.300 123.172 119.914 -0.070 0.000 2.577 564 V HA 0.484 4.604 4.120 0.000 0.000 0.303 564 V C -1.307 174.733 176.094 -0.090 0.000 1.042 564 V CA -0.738 61.516 62.300 -0.077 0.000 0.872 564 V CB 1.351 33.130 31.823 -0.074 0.000 0.998 564 V HN 0.677 nan 8.190 nan 0.000 0.423 565 I N 7.825 128.339 120.570 -0.094 0.000 2.353 565 I HA 0.514 4.684 4.170 0.000 0.000 0.293 565 I C 0.142 176.209 176.117 -0.084 0.000 0.992 565 I CA -0.280 60.955 61.300 -0.109 0.000 1.268 565 I CB 1.374 39.309 38.000 -0.108 0.000 1.387 565 I HN 0.691 nan 8.210 nan 0.000 0.478 566 I N 4.374 124.895 120.570 -0.082 0.000 3.002 566 I HA 0.688 4.858 4.170 0.000 0.000 0.310 566 I C -2.785 173.299 176.117 -0.055 0.000 1.087 566 I CA -2.941 58.322 61.300 -0.062 0.000 1.017 566 I CB 1.897 39.863 38.000 -0.055 0.000 1.226 566 I HN 0.208 nan 8.210 nan 0.000 0.443 567 P HA 0.071 nan 4.420 nan 0.000 0.268 567 P C 0.149 177.430 177.300 -0.033 0.000 1.204 567 P CA -0.173 62.907 63.100 -0.035 0.000 0.768 567 P CB 0.718 32.402 31.700 -0.027 0.000 0.842 568 K N 2.669 123.051 120.400 -0.029 0.000 2.059 568 K HA -0.244 4.076 4.320 0.000 0.000 0.212 568 K C 0.836 177.424 176.600 -0.020 0.000 1.050 568 K CA 1.809 58.081 56.287 -0.025 0.000 0.927 568 K CB -0.281 32.208 32.500 -0.019 0.000 0.714 568 K HN 0.447 nan 8.250 nan 0.000 0.447 569 D N 0.150 120.539 120.400 -0.017 0.000 2.378 569 D HA -0.091 4.549 4.640 0.000 0.000 0.222 569 D C 0.779 177.070 176.300 -0.017 0.000 0.980 569 D CA 0.852 54.844 54.000 -0.015 0.000 0.907 569 D CB -0.246 40.547 40.800 -0.012 0.000 0.899 569 D HN 0.350 nan 8.370 nan 0.000 0.527 570 N N -0.328 118.360 118.700 -0.021 0.000 2.398 570 N HA 0.114 4.854 4.740 0.000 0.000 0.188 570 N C 1.580 177.076 175.510 -0.023 0.000 1.122 570 N CA -0.212 52.825 53.050 -0.023 0.000 0.866 570 N CB 0.358 38.828 38.487 -0.028 0.000 0.970 570 N HN 0.073 nan 8.380 nan 0.000 0.462 571 I N 1.400 121.956 120.570 -0.022 0.000 2.264 571 I HA -0.302 3.868 4.170 0.000 0.000 0.248 571 I C 1.573 177.680 176.117 -0.017 0.000 1.111 571 I CA 1.300 62.587 61.300 -0.021 0.000 1.382 571 I CB -0.146 37.843 38.000 -0.019 0.000 1.060 571 I HN 0.321 nan 8.210 nan 0.000 0.418 572 D N -0.624 119.767 120.400 -0.015 0.000 2.349 572 D HA -0.101 4.539 4.640 0.000 0.000 0.224 572 D C 0.632 176.925 176.300 -0.012 0.000 1.029 572 D CA 0.548 54.541 54.000 -0.012 0.000 0.879 572 D CB -0.207 40.587 40.800 -0.010 0.000 0.906 572 D HN 0.457 nan 8.370 nan 0.000 0.528 573 D N 0.719 121.110 120.400 -0.016 0.000 2.407 573 D HA 0.043 4.683 4.640 0.000 0.000 0.208 573 D C 0.411 176.700 176.300 -0.019 0.000 1.083 573 D CA -0.036 53.953 54.000 -0.017 0.000 0.844 573 D CB 1.552 42.340 40.800 -0.019 0.000 0.967 573 D HN 0.049 nan 8.370 nan 0.000 0.506 574 V N 3.199 123.102 119.914 -0.019 0.000 2.364 574 V HA 0.008 4.128 4.120 0.000 0.000 0.252 574 V C 0.036 176.123 176.094 -0.011 0.000 1.075 574 V CA 0.244 62.533 62.300 -0.019 0.000 1.033 574 V CB 0.488 32.299 31.823 -0.020 0.000 1.116 574 V HN 0.069 nan 8.190 nan 0.000 0.488 575 L N 7.532 128.749 121.223 -0.011 0.000 2.426 575 L HA 0.508 4.848 4.340 0.000 0.000 0.255 575 L C -0.292 176.582 176.870 0.007 0.000 1.080 575 L CA 0.146 54.984 54.840 -0.002 0.000 0.960 575 L CB 0.677 42.734 42.059 -0.003 0.000 1.326 575 L HN 0.451 nan 8.230 nan 0.000 0.441 576 L N 1.523 122.758 121.223 0.020 0.000 2.322 576 L HA 0.426 4.766 4.340 0.000 0.000 0.281 576 L C 0.175 177.087 176.870 0.071 0.000 1.014 576 L CA -0.989 53.883 54.840 0.054 0.000 0.815 576 L CB 1.790 43.886 42.059 0.063 0.000 1.247 576 L HN 0.357 nan 8.230 nan 0.000 0.421 577 D N 1.327 121.794 120.400 0.111 0.000 2.406 577 D HA 0.039 4.679 4.640 0.000 0.000 0.234 577 D C 1.055 177.367 176.300 0.019 0.000 1.196 577 D CA 0.497 54.531 54.000 0.056 0.000 0.881 577 D CB 0.761 41.584 40.800 0.038 0.000 1.205 577 D HN 0.644 nan 8.370 nan 0.000 0.453 578 A N 1.422 124.234 122.820 -0.013 0.000 1.978 578 A HA -0.258 4.062 4.320 0.000 0.000 0.220 578 A C 1.848 179.400 177.584 -0.055 0.000 1.170 578 A CA 1.992 54.015 52.037 -0.023 0.000 0.636 578 A CB -0.814 18.171 19.000 -0.024 0.000 0.810 578 A HN 0.785 nan 8.150 nan 0.000 0.448 579 E N -0.718 119.406 120.200 -0.127 0.000 2.106 579 E HA -0.234 4.116 4.350 0.000 0.000 0.192 579 E C 1.591 178.060 176.600 -0.217 0.000 0.984 579 E CA 1.560 57.838 56.400 -0.203 0.000 0.806 579 E CB -0.705 28.818 29.700 -0.294 0.000 0.750 579 E HN 0.815 nan 8.360 nan 0.000 0.458 580 H N 0.615 119.680 119.070 -0.008 0.000 2.462 580 H HA 0.051 4.607 4.556 0.000 0.000 0.292 580 H C 1.775 177.096 175.328 -0.012 0.000 1.049 580 H CA 1.072 57.114 56.048 -0.010 0.000 1.334 580 H CB 0.153 29.909 29.762 -0.011 0.000 1.404 580 H HN 0.240 nan 8.280 nan 0.000 0.544 581 E N 0.259 120.506 120.200 0.077 0.000 2.085 581 E HA -0.161 4.189 4.350 0.000 0.000 0.194 581 E C 2.500 179.114 176.600 0.022 0.000 0.994 581 E CA 0.969 57.391 56.400 0.037 0.000 0.801 581 E CB -0.221 29.489 29.700 0.017 0.000 0.743 581 E HN 0.600 nan 8.360 nan 0.000 0.453 582 G N 0.796 109.604 108.800 0.012 0.000 2.509 582 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 582 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 582 G C 1.435 176.345 174.900 0.016 0.000 1.124 582 G CA 0.394 45.498 45.100 0.006 0.000 0.776 582 G HN 0.125 nan 8.290 nan 0.000 0.547 583 K N -1.082 119.340 120.400 0.037 0.000 2.356 583 K HA 0.380 4.700 4.320 0.000 0.000 0.195 583 K C 0.085 176.703 176.600 0.030 0.000 1.037 583 K CA -0.034 56.280 56.287 0.045 0.000 1.014 583 K CB 0.572 33.128 32.500 0.095 0.000 0.815 583 K HN 0.282 nan 8.250 nan 0.000 0.507 584 I N 0.525 121.109 120.570 0.022 0.000 2.722 584 I HA 0.112 4.282 4.170 0.000 0.000 0.295 584 I C -1.309 174.805 176.117 -0.006 0.000 1.161 584 I CA -0.797 60.505 61.300 0.003 0.000 1.032 584 I CB 2.412 40.406 38.000 -0.010 0.000 1.244 584 I HN -0.109 nan 8.210 nan 0.000 0.421 585 E N 5.361 125.551 120.200 -0.015 0.000 2.152 585 E HA 0.299 4.649 4.350 0.000 0.000 0.285 585 E C -1.191 175.384 176.600 -0.041 0.000 1.043 585 E CA -0.497 55.889 56.400 -0.024 0.000 0.839 585 E CB 1.233 30.919 29.700 -0.023 0.000 1.069 585 E HN 0.338 nan 8.360 nan 0.000 0.399 586 V N 6.827 126.715 119.914 -0.042 0.000 2.432 586 V HA 0.220 4.340 4.120 0.000 0.000 0.271 586 V C 0.268 176.314 176.094 -0.079 0.000 1.046 586 V CA -0.108 62.158 62.300 -0.057 0.000 0.945 586 V CB 0.653 32.450 31.823 -0.042 0.000 0.992 586 V HN 0.580 nan 8.190 nan 0.000 0.471 587 I N 7.969 128.468 120.570 -0.117 0.000 2.466 587 I HA 0.351 4.521 4.170 0.000 0.000 0.279 587 I C -2.470 173.545 176.117 -0.171 0.000 1.033 587 I CA -1.800 59.388 61.300 -0.188 0.000 1.123 587 I CB 2.391 40.196 38.000 -0.325 0.000 1.237 587 I HN 0.436 nan 8.210 nan 0.000 0.460 588 P HA 0.278 nan 4.420 nan 0.000 0.292 588 P C -0.715 176.541 177.300 -0.074 0.000 1.287 588 P CA -0.250 62.802 63.100 -0.081 0.000 0.800 588 P CB 1.825 33.495 31.700 -0.051 0.000 0.945 589 V N 0.201 120.079 119.914 -0.060 0.000 3.001 589 V HA 0.704 4.824 4.120 0.000 0.000 0.314 589 V C 0.720 176.800 176.094 -0.025 0.000 1.099 589 V CA -0.598 61.681 62.300 -0.036 0.000 0.989 589 V CB 1.630 33.430 31.823 -0.037 0.000 1.040 589 V HN 0.547 nan 8.190 nan 0.000 0.434 590 S N 0.792 116.483 115.700 -0.016 0.000 2.632 590 S HA 0.491 4.961 4.470 0.000 0.000 0.237 590 S C 0.453 175.042 174.600 -0.018 0.000 1.037 590 S CA -0.521 57.670 58.200 -0.016 0.000 1.009 590 S CB 0.160 63.354 63.200 -0.010 0.000 0.974 590 S HN 0.820 nan 8.310 nan 0.000 0.544 591 R N -0.487 119.996 120.500 -0.029 0.000 2.774 591 R HA 0.512 4.852 4.340 0.000 0.000 0.272 591 R C 0.038 176.291 176.300 -0.078 0.000 1.000 591 R CA -0.812 55.261 56.100 -0.045 0.000 0.906 591 R CB 0.919 31.185 30.300 -0.057 0.000 1.227 591 R HN 0.031 nan 8.270 nan 0.000 0.468 592 I N 2.317 122.825 120.570 -0.102 0.000 2.361 592 I HA -0.248 3.922 4.170 0.000 0.000 0.251 592 I C 1.921 177.840 176.117 -0.330 0.000 1.133 592 I CA 1.608 62.810 61.300 -0.162 0.000 1.413 592 I CB -0.306 37.624 38.000 -0.115 0.000 1.073 592 I HN 0.662 nan 8.210 nan 0.000 0.424 593 N N 0.360 118.795 118.700 -0.442 0.000 2.244 593 N HA -0.232 4.508 4.740 0.000 0.000 0.183 593 N C 1.611 176.952 175.510 -0.281 0.000 1.016 593 N CA 1.566 54.263 53.050 -0.589 0.000 0.866 593 N CB -0.765 37.383 38.487 -0.566 0.000 0.980 593 N HN 0.485 nan 8.380 nan 0.000 0.430 594 E N 0.686 120.804 120.200 -0.137 0.000 2.049 594 E HA -0.135 4.215 4.350 0.000 0.000 0.198 594 E C 2.030 178.705 176.600 0.125 0.000 1.007 594 E CA 1.686 58.089 56.400 0.006 0.000 0.809 594 E CB -0.140 29.597 29.700 0.062 0.000 0.749 594 E HN 0.118 nan 8.360 nan 0.000 0.450 595 V N 1.763 121.700 119.914 0.038 0.000 2.223 595 V HA -0.378 3.742 4.120 0.000 0.000 0.253 595 V C 2.389 178.495 176.094 0.019 0.000 1.061 595 V CA 2.278 64.594 62.300 0.027 0.000 1.035 595 V CB -0.931 30.874 31.823 -0.030 0.000 0.653 595 V HN 0.282 nan 8.190 nan 0.000 0.454 596 L N 0.093 121.272 121.223 -0.074 0.000 1.963 596 L HA -0.303 4.037 4.340 0.000 0.000 0.220 596 L C 2.726 179.568 176.870 -0.047 0.000 1.076 596 L CA 2.522 57.319 54.840 -0.072 0.000 0.772 596 L CB -1.190 40.773 42.059 -0.160 0.000 0.892 596 L HN 0.591 nan 8.230 nan 0.000 0.435 597 E N 0.208 120.344 120.200 -0.106 0.000 2.169 597 E HA -0.326 4.024 4.350 0.000 0.000 0.202 597 E C 1.918 178.424 176.600 -0.156 0.000 1.016 597 E CA 2.332 58.639 56.400 -0.156 0.000 0.817 597 E CB -0.270 29.290 29.700 -0.234 0.000 0.736 597 E HN 0.666 nan 8.360 nan 0.000 0.462 598 H N -0.926 118.133 119.070 -0.019 0.000 2.448 598 H HA -0.001 4.555 4.556 0.000 0.000 0.292 598 H C 2.002 177.343 175.328 0.021 0.000 1.035 598 H CA 1.521 57.567 56.048 -0.003 0.000 1.349 598 H CB 0.726 30.476 29.762 -0.020 0.000 1.425 598 H HN 0.273 nan 8.280 nan 0.000 0.539 599 V N -2.264 117.728 119.914 0.129 0.000 3.570 599 V HA 0.230 4.350 4.120 0.000 0.000 0.257 599 V C 0.610 176.800 176.094 0.160 0.000 1.272 599 V CA -0.127 62.241 62.300 0.113 0.000 1.079 599 V CB -0.040 31.820 31.823 0.060 0.000 0.829 599 V HN 0.036 nan 8.190 nan 0.000 0.454 600 L N 2.317 123.611 121.223 0.119 0.000 2.426 600 L HA 0.322 4.662 4.340 0.000 0.000 0.271 600 L C 0.674 177.625 176.870 0.135 0.000 1.169 600 L CA 0.173 55.086 54.840 0.122 0.000 0.836 600 L CB 0.907 43.004 42.059 0.062 0.000 1.112 600 L HN 0.411 nan 8.230 nan 0.000 0.465 601 E N 2.082 122.323 120.200 0.070 0.000 2.413 601 E HA -0.035 4.315 4.350 0.000 0.000 0.263 601 E C -0.799 175.715 176.600 -0.143 0.000 1.015 601 E CA -0.721 55.537 56.400 -0.236 0.000 0.916 601 E CB 0.657 30.018 29.700 -0.566 0.000 0.947 601 E HN 0.381 nan 8.360 nan 0.000 0.440 602 D N 2.067 122.380 120.400 -0.145 0.000 2.414 602 D HA 0.413 5.053 4.640 0.000 0.000 0.242 602 D C 0.239 176.489 176.300 -0.083 0.000 1.129 602 D CA 0.735 54.687 54.000 -0.080 0.000 0.885 602 D CB 1.370 42.137 40.800 -0.056 0.000 1.198 602 D HN 0.642 nan 8.370 nan 0.000 0.437 603 G N 0.471 109.241 108.800 -0.051 0.000 2.324 603 G HA2 0.003 3.963 3.960 0.000 0.000 0.293 603 G HA3 0.003 3.963 3.960 0.000 0.000 0.293 603 G C 0.367 175.252 174.900 -0.026 0.000 1.297 603 G CA -0.644 44.429 45.100 -0.044 0.000 0.853 603 G HN 0.336 nan 8.290 nan 0.000 0.535 604 K N -0.193 120.195 120.400 -0.020 0.000 2.103 604 K HA -0.021 4.300 4.320 0.000 0.000 0.207 604 K C 2.399 178.997 176.600 -0.004 0.000 1.048 604 K CA 1.907 58.188 56.287 -0.011 0.000 0.930 604 K CB -0.125 32.368 32.500 -0.011 0.000 0.716 604 K HN 0.386 nan 8.250 nan 0.000 0.444 605 K N 0.083 120.481 120.400 -0.004 0.000 2.044 605 K HA -0.103 4.217 4.320 0.000 0.000 0.204 605 K C 2.092 178.702 176.600 0.017 0.000 1.049 605 K CA 0.983 57.274 56.287 0.007 0.000 0.945 605 K CB -0.031 32.472 32.500 0.005 0.000 0.724 605 K HN 0.038 nan 8.250 nan 0.000 0.440 606 K N 1.099 121.505 120.400 0.010 0.000 2.044 606 K HA -0.191 4.129 4.320 0.000 0.000 0.210 606 K C 1.808 178.424 176.600 0.026 0.000 1.049 606 K CA 1.726 58.026 56.287 0.021 0.000 0.927 606 K CB -0.029 32.472 32.500 0.002 0.000 0.713 606 K HN 0.046 nan 8.250 nan 0.000 0.443 607 N N 0.618 119.325 118.700 0.011 0.000 2.104 607 N HA -0.210 4.530 4.740 0.000 0.000 0.190 607 N C 1.771 177.293 175.510 0.020 0.000 1.024 607 N CA 1.445 54.501 53.050 0.010 0.000 0.853 607 N CB -0.339 38.148 38.487 0.000 0.000 1.008 607 N HN 0.328 nan 8.380 nan 0.000 0.424 608 R N 0.505 121.017 120.500 0.019 0.000 2.066 608 R HA -0.053 4.287 4.340 0.000 0.000 0.232 608 R C 2.008 178.327 176.300 0.031 0.000 1.131 608 R CA 0.992 57.103 56.100 0.018 0.000 0.955 608 R CB -0.686 29.620 30.300 0.010 0.000 0.851 608 R HN 0.098 nan 8.270 nan 0.000 0.432 609 L N 0.857 122.113 121.223 0.056 0.000 2.013 609 L HA -0.162 4.178 4.340 0.000 0.000 0.212 609 L C 2.253 179.236 176.870 0.190 0.000 1.073 609 L CA 1.852 56.756 54.840 0.106 0.000 0.753 609 L CB -0.336 41.817 42.059 0.157 0.000 0.890 609 L HN 0.331 nan 8.230 nan 0.000 0.432 610 M N -1.903 117.795 119.600 0.162 0.000 2.254 610 M HA -0.093 4.387 4.480 0.000 0.000 0.265 610 M C 2.519 178.890 176.300 0.119 0.000 1.066 610 M CA 1.339 56.742 55.300 0.173 0.000 1.123 610 M CB -1.653 30.985 32.600 0.063 0.000 1.388 610 M HN 0.303 nan 8.290 nan 0.000 0.425 611 S N 0.320 116.059 115.700 0.065 0.000 2.419 611 S HA -0.132 4.338 4.470 0.000 0.000 0.235 611 S C 1.959 176.571 174.600 0.020 0.000 1.019 611 S CA 1.326 59.545 58.200 0.032 0.000 0.982 611 S CB 0.059 63.269 63.200 0.017 0.000 0.789 611 S HN 0.454 nan 8.310 nan 0.000 0.490 612 K N -0.580 119.819 120.400 -0.001 0.000 2.099 612 K HA 0.127 4.447 4.320 0.000 0.000 0.203 612 K C 0.893 177.409 176.600 -0.141 0.000 1.047 612 K CA 0.685 56.924 56.287 -0.079 0.000 0.963 612 K CB -0.177 32.230 32.500 -0.155 0.000 0.759 612 K HN 0.297 nan 8.250 nan 0.000 0.451 613 F N 2.678 122.577 119.950 -0.086 0.000 2.738 613 F HA -0.050 4.477 4.527 0.000 0.000 0.301 613 F C 0.898 176.530 175.800 -0.280 0.000 1.269 613 F CA 0.494 58.305 58.000 -0.315 0.000 1.441 613 F CB -0.644 38.214 39.000 -0.236 0.000 1.101 613 F HN 0.006 nan 8.300 nan 0.000 0.545 614 K N 0.000 120.389 120.400 -0.018 0.000 2.780 614 K HA 0.000 4.320 4.320 0.000 0.000 0.191 614 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 614 K CB 0.000 32.507 32.500 0.012 0.000 1.064 614 K HN 0.000 nan 8.250 nan 0.000 0.543