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 3a1e_1_B DATA FIRST_RESID 399 DATA SEQUENCE GAELGILIKN ADALEVAEKV TAVIFDKTGT LTKGKPEVTD LVPLNGDERE DATA SEQUENCE LLRLAAIAER RSEQPIAEAI VKKALEHGIE LGEPEKVEVI AGEGVVADGI DATA SEQUENCE LVGNKRLMED FGVAVSNEVE LALEKLEREA KTAVIVARNG RVEGIIAVSD DATA SEQUENCE TLKESAKPAV QELKRMGIKV GMITGDNWRS AEAISRELNL DLVIAEVLPH DATA SEQUENCE QKSEEVKKLQ AKEVVAFVGD GINDAPALAQ ADLGIAVGSG SDVAVESGDI DATA SEQUENCE VLIRDDLRDV VAAIQLSRKT MS 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 399 G HA2 0.000 nan 3.960 nan 0.000 0.244 399 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 399 G C 0.000 174.900 174.900 0.000 0.000 0.946 399 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 400 A N -0.531 122.289 122.820 0.000 0.000 2.466 400 A HA 0.586 4.906 4.320 0.000 0.000 0.238 400 A C 0.253 177.839 177.584 0.002 0.000 1.074 400 A CA 0.335 52.373 52.037 0.002 0.000 0.774 400 A CB 0.003 19.004 19.000 0.002 0.000 1.015 400 A HN 0.618 nan 8.150 nan 0.000 0.498 401 E N 0.052 120.254 120.200 0.003 0.000 2.331 401 E HA 0.375 4.725 4.350 0.000 0.000 0.272 401 E C -0.230 176.372 176.600 0.005 0.000 1.036 401 E CA -0.641 55.761 56.400 0.003 0.000 0.864 401 E CB 0.846 30.548 29.700 0.003 0.000 1.035 401 E HN 0.537 nan 8.360 nan 0.000 0.408 402 L N 2.166 123.392 121.223 0.005 0.000 2.578 402 L HA 0.249 4.589 4.340 0.000 0.000 0.279 402 L C 0.136 177.010 176.870 0.007 0.000 1.227 402 L CA 1.155 55.999 54.840 0.006 0.000 0.900 402 L CB -0.009 42.054 42.059 0.006 0.000 1.144 402 L HN 0.545 nan 8.230 nan 0.000 0.496 403 G N 6.561 115.366 108.800 0.008 0.000 2.753 403 G HA2 0.541 4.501 3.960 0.000 0.000 0.282 403 G HA3 0.541 4.501 3.960 0.000 0.000 0.282 403 G C -1.099 173.807 174.900 0.009 0.000 1.512 403 G CA -0.455 44.649 45.100 0.008 0.000 1.076 403 G HN 0.590 nan 8.290 nan 0.000 0.545 404 I N 3.082 123.657 120.570 0.008 0.000 2.371 404 I HA 0.240 4.410 4.170 0.000 0.000 0.282 404 I C -0.513 175.608 176.117 0.008 0.000 1.031 404 I CA -0.746 60.559 61.300 0.009 0.000 1.180 404 I CB 1.793 39.798 38.000 0.008 0.000 1.336 404 I HN 0.269 nan 8.210 nan 0.000 0.467 405 L N 8.340 129.568 121.223 0.009 0.000 2.261 405 L HA 0.441 4.781 4.340 0.000 0.000 0.289 405 L C -0.384 176.490 176.870 0.008 0.000 1.059 405 L CA -0.051 54.794 54.840 0.008 0.000 0.816 405 L CB 0.317 42.382 42.059 0.009 0.000 1.191 405 L HN 0.337 nan 8.230 nan 0.000 0.431 406 I N 5.631 126.204 120.570 0.006 0.000 2.325 406 I HA 0.195 4.365 4.170 0.000 0.000 0.291 406 I C 0.825 176.945 176.117 0.006 0.000 1.019 406 I CA 0.037 61.341 61.300 0.006 0.000 1.302 406 I CB 1.114 39.117 38.000 0.005 0.000 1.401 406 I HN 0.710 nan 8.210 nan 0.000 0.485 407 K N 3.821 124.225 120.400 0.006 0.000 2.358 407 K HA 0.159 4.479 4.320 0.000 0.000 0.200 407 K C 0.326 176.929 176.600 0.005 0.000 1.030 407 K CA 0.032 56.322 56.287 0.006 0.000 1.097 407 K CB 0.512 33.016 32.500 0.008 0.000 0.862 407 K HN 0.471 nan 8.250 nan 0.000 0.534 408 N N -0.167 118.536 118.700 0.004 0.000 2.425 408 N HA 0.176 4.916 4.740 0.000 0.000 0.289 408 N C -0.133 175.379 175.510 0.003 0.000 1.074 408 N CA -0.023 53.029 53.050 0.003 0.000 0.905 408 N CB 1.934 40.423 38.487 0.003 0.000 1.586 408 N HN -0.046 nan 8.380 nan 0.000 0.490 409 A N 2.278 125.099 122.820 0.002 0.000 2.024 409 A HA -0.127 4.193 4.320 0.000 0.000 0.220 409 A C 0.812 178.397 177.584 0.002 0.000 1.164 409 A CA 1.487 53.525 52.037 0.002 0.000 0.643 409 A CB -0.073 18.927 19.000 0.001 0.000 0.806 409 A HN 0.708 nan 8.150 nan 0.000 0.451 410 D N -0.627 119.774 120.400 0.001 0.000 2.340 410 D HA 0.341 4.981 4.640 0.000 0.000 0.217 410 D C 1.749 178.049 176.300 0.001 0.000 1.081 410 D CA 0.727 54.728 54.000 0.001 0.000 0.842 410 D CB 0.046 40.846 40.800 0.001 0.000 0.934 410 D HN 0.407 nan 8.370 nan 0.000 0.511 411 A N 0.627 123.448 122.820 0.002 0.000 1.940 411 A HA -0.132 4.188 4.320 0.000 0.000 0.219 411 A C 2.149 179.733 177.584 0.000 0.000 1.176 411 A CA 0.936 52.974 52.037 0.001 0.000 0.631 411 A CB -0.496 18.506 19.000 0.002 0.000 0.814 411 A HN 0.246 nan 8.150 nan 0.000 0.446 412 L N -1.183 120.041 121.223 0.001 0.000 2.179 412 L HA -0.099 4.241 4.340 0.000 0.000 0.208 412 L C 2.556 179.426 176.870 0.000 0.000 1.096 412 L CA 1.385 56.225 54.840 0.001 0.000 0.779 412 L CB -0.534 41.526 42.059 0.002 0.000 0.922 412 L HN 0.606 nan 8.230 nan 0.000 0.443 413 E N 0.720 120.920 120.200 0.001 0.000 2.058 413 E HA -0.204 4.146 4.350 0.000 0.000 0.194 413 E C 2.189 178.789 176.600 0.000 0.000 0.997 413 E CA 1.753 58.153 56.400 0.001 0.000 0.801 413 E CB 0.091 29.791 29.700 0.001 0.000 0.746 413 E HN 0.220 nan 8.360 nan 0.000 0.450 414 V N 1.323 121.237 119.914 -0.000 0.000 2.343 414 V HA -0.266 3.854 4.120 0.000 0.000 0.247 414 V C 2.522 178.615 176.094 -0.003 0.000 1.051 414 V CA 1.783 64.082 62.300 -0.001 0.000 1.036 414 V CB -0.920 30.903 31.823 -0.001 0.000 0.654 414 V HN 0.490 nan 8.190 nan 0.000 0.451 415 A N -0.491 122.326 122.820 -0.004 0.000 1.948 415 A HA -0.283 4.037 4.320 0.000 0.000 0.220 415 A C 2.316 179.898 177.584 -0.005 0.000 1.177 415 A CA 1.982 54.015 52.037 -0.006 0.000 0.636 415 A CB -0.512 18.484 19.000 -0.006 0.000 0.815 415 A HN 0.517 nan 8.150 nan 0.000 0.449 416 E N 0.219 120.418 120.200 -0.002 0.000 2.268 416 E HA -0.141 4.209 4.350 0.000 0.000 0.195 416 E C 1.504 178.104 176.600 -0.000 0.000 0.995 416 E CA 1.095 57.495 56.400 -0.000 0.000 0.836 416 E CB -0.090 29.611 29.700 0.001 0.000 0.763 416 E HN 0.691 nan 8.360 nan 0.000 0.491 417 K N -0.093 120.307 120.400 -0.001 0.000 2.400 417 K HA 0.103 4.423 4.320 0.000 0.000 0.194 417 K C 0.500 177.100 176.600 -0.001 0.000 1.033 417 K CA -0.147 56.139 56.287 -0.000 0.000 1.021 417 K CB 0.744 33.245 32.500 0.000 0.000 0.808 417 K HN -0.106 nan 8.250 nan 0.000 0.505 418 V N 2.624 122.536 119.914 -0.004 0.000 2.557 418 V HA -0.095 4.025 4.120 0.000 0.000 0.301 418 V C 1.506 177.597 176.094 -0.005 0.000 1.026 418 V CA 1.012 63.308 62.300 -0.008 0.000 1.137 418 V CB 0.949 32.761 31.823 -0.018 0.000 0.917 418 V HN 0.453 nan 8.190 nan 0.000 0.484 419 T N 1.202 115.755 114.554 -0.002 0.000 2.990 419 T HA 0.527 4.878 4.350 0.000 0.000 0.250 419 T C 0.364 175.066 174.700 0.004 0.000 1.041 419 T CA 0.465 62.566 62.100 0.003 0.000 1.010 419 T CB 0.508 69.380 68.868 0.007 0.000 1.003 419 T HN 0.959 nan 8.240 nan 0.000 0.499 420 A N 0.791 123.610 122.820 -0.003 0.000 2.427 420 A HA 0.709 5.029 4.320 0.000 0.000 0.298 420 A C -1.216 176.346 177.584 -0.037 0.000 1.036 420 A CA -0.647 51.387 52.037 -0.004 0.000 0.701 420 A CB 1.979 20.985 19.000 0.011 0.000 1.250 420 A HN 0.229 nan 8.150 nan 0.000 0.412 421 V N 3.930 123.804 119.914 -0.068 0.000 2.384 421 V HA 0.457 4.577 4.120 0.000 0.000 0.287 421 V C -0.759 175.196 176.094 -0.232 0.000 1.020 421 V CA -0.476 61.703 62.300 -0.202 0.000 0.850 421 V CB 1.377 33.035 31.823 -0.273 0.000 0.987 421 V HN 0.697 nan 8.190 nan 0.000 0.436 422 I N 5.312 125.708 120.570 -0.290 0.000 2.382 422 I HA 0.457 4.627 4.170 0.000 0.000 0.286 422 I C -0.492 175.358 176.117 -0.445 0.000 1.002 422 I CA -0.710 60.478 61.300 -0.186 0.000 1.135 422 I CB 1.208 39.217 38.000 0.015 0.000 1.288 422 I HN 0.384 nan 8.210 nan 0.000 0.448 423 F N 3.498 123.313 119.950 -0.225 0.000 2.411 423 F HA 0.242 4.769 4.527 0.000 0.000 0.350 423 F C 0.954 176.564 175.800 -0.315 0.000 1.114 423 F CA -0.630 57.184 58.000 -0.309 0.000 1.135 423 F CB 0.802 39.697 39.000 -0.175 0.000 1.120 423 F HN 0.430 nan 8.300 nan 0.000 0.495 424 D N 2.983 123.203 120.400 -0.300 0.000 2.425 424 D HA 0.014 4.654 4.640 0.000 0.000 0.247 424 D C 1.124 177.418 176.300 -0.011 0.000 1.147 424 D CA 0.239 54.172 54.000 -0.111 0.000 0.879 424 D CB 0.930 41.692 40.800 -0.064 0.000 1.179 424 D HN 0.579 nan 8.370 nan 0.000 0.456 425 K N 1.699 122.101 120.400 0.002 0.000 1.973 425 K HA -0.170 4.150 4.320 0.000 0.000 0.212 425 K C 1.763 178.353 176.600 -0.017 0.000 1.047 425 K CA 1.896 58.175 56.287 -0.013 0.000 0.937 425 K CB -0.198 32.287 32.500 -0.025 0.000 0.721 425 K HN 0.663 nan 8.250 nan 0.000 0.440 426 T N -2.455 112.093 114.554 -0.010 0.000 2.851 426 T HA 0.020 4.370 4.350 0.000 0.000 0.262 426 T C 1.685 176.383 174.700 -0.004 0.000 1.043 426 T CA 0.823 62.916 62.100 -0.011 0.000 1.140 426 T CB -0.430 68.432 68.868 -0.010 0.000 0.872 426 T HN 0.276 nan 8.240 nan 0.000 0.446 427 G N -0.006 108.799 108.800 0.009 0.000 3.452 427 G HA2 0.452 4.412 3.960 0.000 0.000 0.258 427 G HA3 0.452 4.412 3.960 0.000 0.000 0.258 427 G C 0.339 175.247 174.900 0.014 0.000 1.305 427 G CA 0.320 45.429 45.100 0.016 0.000 1.514 427 G HN 0.545 nan 8.290 nan 0.000 0.593 428 T N -0.970 113.586 114.554 0.003 0.000 3.985 428 T HA -0.063 4.287 4.350 0.000 0.000 0.336 428 T C 1.828 176.507 174.700 -0.035 0.000 0.873 428 T CA -0.360 61.748 62.100 0.013 0.000 1.240 428 T CB -0.493 68.411 68.868 0.060 0.000 0.985 428 T HN 0.098 nan 8.240 nan 0.000 0.516 429 L N 2.239 123.422 121.223 -0.068 0.000 2.270 429 L HA 0.228 4.568 4.340 0.000 0.000 0.210 429 L C 1.410 178.218 176.870 -0.103 0.000 1.104 429 L CA 1.035 55.788 54.840 -0.145 0.000 0.804 429 L CB -0.120 41.841 42.059 -0.162 0.000 0.937 429 L HN 0.456 nan 8.230 nan 0.000 0.450 430 T N -4.291 110.225 114.554 -0.063 0.000 2.952 430 T HA 0.231 4.581 4.350 0.000 0.000 0.286 430 T C 0.688 175.366 174.700 -0.037 0.000 1.024 430 T CA -0.822 61.248 62.100 -0.049 0.000 1.029 430 T CB 1.676 70.521 68.868 -0.038 0.000 1.094 430 T HN -0.052 nan 8.240 nan 0.000 0.515 431 K N 0.219 120.601 120.400 -0.031 0.000 2.486 431 K HA 0.181 4.501 4.320 0.000 0.000 0.194 431 K C 1.378 177.968 176.600 -0.017 0.000 1.033 431 K CA 0.482 56.755 56.287 -0.024 0.000 1.004 431 K CB -0.477 32.010 32.500 -0.022 0.000 0.798 431 K HN 1.039 nan 8.250 nan 0.000 0.495 432 G N 2.592 111.382 108.800 -0.016 0.000 2.273 432 G HA2 -0.293 3.667 3.960 0.000 0.000 0.280 432 G HA3 -0.293 3.667 3.960 0.000 0.000 0.280 432 G C -0.215 174.679 174.900 -0.010 0.000 1.047 432 G CA 0.384 45.478 45.100 -0.011 0.000 0.869 432 G HN 0.337 nan 8.290 nan 0.000 0.502 433 K N 0.772 121.165 120.400 -0.011 0.000 3.022 433 K HA 0.258 4.578 4.320 0.000 0.000 0.178 433 K C -2.504 174.090 176.600 -0.009 0.000 1.089 433 K CA -1.467 54.814 56.287 -0.009 0.000 0.916 433 K CB 1.979 34.474 32.500 -0.009 0.000 1.159 433 K HN 0.257 nan 8.250 nan 0.000 0.592 434 P HA 0.018 nan 4.420 nan 0.000 0.276 434 P C -0.893 176.401 177.300 -0.009 0.000 1.230 434 P CA 0.003 63.096 63.100 -0.011 0.000 0.776 434 P CB 0.917 32.610 31.700 -0.012 0.000 0.888 435 E N 1.152 121.347 120.200 -0.009 0.000 2.367 435 E HA 0.430 4.780 4.350 0.000 0.000 0.273 435 E C -1.228 175.366 176.600 -0.009 0.000 0.903 435 E CA -1.254 55.142 56.400 -0.007 0.000 0.764 435 E CB 1.462 31.161 29.700 -0.001 0.000 1.252 435 E HN 0.016 nan 8.360 nan 0.000 0.446 436 V N 2.355 122.261 119.914 -0.012 0.000 2.521 436 V HA 0.067 4.187 4.120 0.000 0.000 0.286 436 V C 1.112 177.203 176.094 -0.005 0.000 1.034 436 V CA 0.871 63.161 62.300 -0.017 0.000 1.045 436 V CB 0.769 32.571 31.823 -0.035 0.000 0.974 436 V HN 0.999 nan 8.190 nan 0.000 0.480 437 T N -0.118 114.433 114.554 -0.005 0.000 2.978 437 T HA 0.252 4.602 4.350 0.000 0.000 0.248 437 T C 0.078 174.780 174.700 0.003 0.000 1.018 437 T CA -0.071 62.030 62.100 0.002 0.000 1.026 437 T CB 0.254 69.122 68.868 0.000 0.000 1.032 437 T HN 0.623 nan 8.240 nan 0.000 0.485 438 D N 0.232 120.631 120.400 -0.002 0.000 2.934 438 D HA 0.596 5.236 4.640 0.000 0.000 0.230 438 D C -1.577 174.717 176.300 -0.009 0.000 1.204 438 D CA -0.448 53.551 54.000 -0.001 0.000 0.873 438 D CB 2.313 43.113 40.800 0.000 0.000 1.645 438 D HN 0.129 nan 8.370 nan 0.000 0.502 439 L N 2.012 123.231 121.223 -0.007 0.000 2.342 439 L HA 0.555 4.895 4.340 0.000 0.000 0.276 439 L C -0.952 175.914 176.870 -0.005 0.000 0.997 439 L CA -0.924 53.907 54.840 -0.015 0.000 0.838 439 L CB 1.650 43.695 42.059 -0.024 0.000 1.224 439 L HN 0.227 nan 8.230 nan 0.000 0.416 440 V N 3.770 123.679 119.914 -0.007 0.000 2.266 440 V HA 0.278 4.398 4.120 0.000 0.000 0.266 440 V C -2.176 173.916 176.094 -0.004 0.000 1.036 440 V CA -1.443 60.855 62.300 -0.003 0.000 0.828 440 V CB 0.688 32.510 31.823 -0.001 0.000 1.081 440 V HN 0.534 nan 8.190 nan 0.000 0.449 441 P HA 0.277 nan 4.420 nan 0.000 0.276 441 P C 0.856 178.155 177.300 -0.002 0.000 1.230 441 P CA -0.182 62.915 63.100 -0.005 0.000 0.776 441 P CB 1.857 33.555 31.700 -0.004 0.000 0.888 442 L N 1.900 123.121 121.223 -0.003 0.000 2.376 442 L HA -0.055 4.285 4.340 0.000 0.000 0.219 442 L C 1.546 178.416 176.870 0.000 0.000 1.133 442 L CA 0.986 55.826 54.840 -0.001 0.000 0.816 442 L CB -0.621 41.438 42.059 -0.001 0.000 0.933 442 L HN 0.399 nan 8.230 nan 0.000 0.449 443 N N -0.414 118.286 118.700 -0.001 0.000 2.282 443 N HA 0.074 4.814 4.740 0.000 0.000 0.185 443 N C 1.518 177.029 175.510 0.002 0.000 1.099 443 N CA 1.019 54.069 53.050 0.000 0.000 0.878 443 N CB 1.314 39.800 38.487 -0.001 0.000 0.993 443 N HN 0.353 nan 8.380 nan 0.000 0.481 444 G N 1.042 109.843 108.800 0.002 0.000 2.345 444 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 444 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 444 G C -0.057 174.847 174.900 0.007 0.000 1.058 444 G CA 0.045 45.148 45.100 0.005 0.000 0.632 444 G HN 0.376 nan 8.290 nan 0.000 0.508 445 D N 1.933 122.336 120.400 0.005 0.000 2.348 445 D HA 0.332 4.972 4.640 0.000 0.000 0.259 445 D C 1.542 177.846 176.300 0.006 0.000 1.296 445 D CA 0.188 54.193 54.000 0.008 0.000 0.931 445 D CB 0.326 41.129 40.800 0.005 0.000 1.067 445 D HN 0.619 nan 8.370 nan 0.000 0.503 446 E N 2.718 122.926 120.200 0.013 0.000 2.107 446 E HA -0.133 4.217 4.350 0.000 0.000 0.191 446 E C 1.727 178.325 176.600 -0.004 0.000 0.982 446 E CA 0.384 56.788 56.400 0.007 0.000 0.809 446 E CB 0.316 30.032 29.700 0.027 0.000 0.756 446 E HN 0.380 nan 8.360 nan 0.000 0.459 447 R N 0.792 121.305 120.500 0.021 0.000 2.115 447 R HA -0.143 4.197 4.340 0.000 0.000 0.230 447 R C 2.036 178.334 176.300 -0.003 0.000 1.111 447 R CA 1.132 57.246 56.100 0.023 0.000 0.976 447 R CB 0.136 30.475 30.300 0.066 0.000 0.870 447 R HN 0.009 nan 8.270 nan 0.000 0.445 448 E N 0.377 120.575 120.200 -0.003 0.000 2.158 448 E HA -0.076 4.274 4.350 0.000 0.000 0.191 448 E C 1.807 178.396 176.600 -0.019 0.000 0.982 448 E CA 0.450 56.845 56.400 -0.009 0.000 0.823 448 E CB -0.048 29.649 29.700 -0.004 0.000 0.766 448 E HN 0.228 nan 8.360 nan 0.000 0.468 449 L N 0.285 121.495 121.223 -0.022 0.000 2.017 449 L HA -0.165 4.175 4.340 0.000 0.000 0.208 449 L C 2.293 179.137 176.870 -0.043 0.000 1.073 449 L CA 1.350 56.172 54.840 -0.030 0.000 0.745 449 L CB -0.312 41.730 42.059 -0.028 0.000 0.894 449 L HN 0.332 nan 8.230 nan 0.000 0.432 450 L N -0.303 120.885 121.223 -0.059 0.000 2.083 450 L HA -0.271 4.069 4.340 0.000 0.000 0.209 450 L C 2.855 179.687 176.870 -0.063 0.000 1.083 450 L CA 1.251 56.040 54.840 -0.086 0.000 0.752 450 L CB -0.321 41.646 42.059 -0.154 0.000 0.899 450 L HN 0.337 nan 8.230 nan 0.000 0.433 451 R N 0.154 120.628 120.500 -0.043 0.000 2.070 451 R HA -0.195 4.145 4.340 0.000 0.000 0.233 451 R C 2.306 178.588 176.300 -0.030 0.000 1.137 451 R CA 1.569 57.651 56.100 -0.030 0.000 0.945 451 R CB -0.319 29.971 30.300 -0.017 0.000 0.845 451 R HN 0.315 nan 8.270 nan 0.000 0.430 452 L N 0.413 121.618 121.223 -0.031 0.000 2.012 452 L HA -0.152 4.189 4.340 0.000 0.000 0.210 452 L C 2.808 179.656 176.870 -0.038 0.000 1.073 452 L CA 1.523 56.344 54.840 -0.033 0.000 0.748 452 L CB -0.603 41.437 42.059 -0.033 0.000 0.891 452 L HN 0.351 nan 8.230 nan 0.000 0.431 453 A N -0.086 122.709 122.820 -0.041 0.000 1.930 453 A HA -0.090 4.230 4.320 0.000 0.000 0.217 453 A C 2.507 180.067 177.584 -0.040 0.000 1.175 453 A CA 1.503 53.514 52.037 -0.043 0.000 0.627 453 A CB -0.704 18.270 19.000 -0.045 0.000 0.815 453 A HN 0.387 nan 8.150 nan 0.000 0.443 454 A N -0.019 122.777 122.820 -0.040 0.000 2.070 454 A HA -0.029 4.291 4.320 0.000 0.000 0.220 454 A C 1.912 179.479 177.584 -0.027 0.000 1.159 454 A CA 1.444 53.461 52.037 -0.034 0.000 0.656 454 A CB -0.473 18.506 19.000 -0.035 0.000 0.800 454 A HN 0.444 nan 8.150 nan 0.000 0.453 455 I N -0.225 120.328 120.570 -0.028 0.000 2.202 455 I HA -0.183 3.987 4.170 0.000 0.000 0.242 455 I C 2.798 178.899 176.117 -0.027 0.000 1.091 455 I CA 1.536 62.821 61.300 -0.025 0.000 1.368 455 I CB -1.686 36.299 38.000 -0.025 0.000 1.058 455 I HN 0.338 nan 8.210 nan 0.000 0.410 456 A N 0.306 123.106 122.820 -0.033 0.000 2.016 456 A HA -0.082 4.238 4.320 0.000 0.000 0.217 456 A C 1.975 179.541 177.584 -0.030 0.000 1.162 456 A CA 0.916 52.931 52.037 -0.037 0.000 0.662 456 A CB -0.282 18.689 19.000 -0.050 0.000 0.812 456 A HN 0.375 nan 8.150 nan 0.000 0.450 457 E N -0.579 119.604 120.200 -0.028 0.000 2.479 457 E HA -0.022 4.328 4.350 0.000 0.000 0.193 457 E C 1.758 178.348 176.600 -0.018 0.000 1.049 457 E CA 0.115 56.501 56.400 -0.023 0.000 0.870 457 E CB -0.032 29.653 29.700 -0.025 0.000 0.944 457 E HN 0.532 nan 8.360 nan 0.000 0.492 458 R N 1.892 122.381 120.500 -0.017 0.000 2.117 458 R HA -0.116 4.224 4.340 0.000 0.000 0.243 458 R C 1.946 178.240 176.300 -0.010 0.000 1.143 458 R CA 1.634 57.726 56.100 -0.013 0.000 0.968 458 R CB -0.028 30.265 30.300 -0.012 0.000 0.863 458 R HN 0.022 nan 8.270 nan 0.000 0.444 459 R N -0.598 119.897 120.500 -0.009 0.000 2.173 459 R HA 0.145 4.485 4.340 0.000 0.000 0.208 459 R C 0.781 177.078 176.300 -0.005 0.000 1.035 459 R CA 0.487 56.584 56.100 -0.006 0.000 1.004 459 R CB -0.031 30.266 30.300 -0.004 0.000 0.917 459 R HN 0.082 nan 8.270 nan 0.000 0.462 460 S N 0.849 116.545 115.700 -0.007 0.000 2.579 460 S HA -0.041 4.429 4.470 0.000 0.000 0.275 460 S C 0.733 175.330 174.600 -0.005 0.000 1.345 460 S CA -0.156 58.040 58.200 -0.006 0.000 1.031 460 S CB 1.202 64.397 63.200 -0.008 0.000 0.892 460 S HN 0.272 nan 8.310 nan 0.000 0.529 461 E N 1.314 121.512 120.200 -0.003 0.000 2.501 461 E HA 0.097 4.447 4.350 0.000 0.000 0.201 461 E C 0.100 176.698 176.600 -0.004 0.000 1.016 461 E CA -0.207 56.192 56.400 -0.003 0.000 0.920 461 E CB 0.208 29.908 29.700 0.000 0.000 1.023 461 E HN 0.571 nan 8.360 nan 0.000 0.474 462 Q N 0.928 120.724 119.800 -0.007 0.000 2.332 462 Q HA 0.054 4.394 4.340 0.000 0.000 0.263 462 Q C -1.887 174.107 176.000 -0.011 0.000 0.979 462 Q CA -1.704 54.094 55.803 -0.009 0.000 0.885 462 Q CB 1.335 30.066 28.738 -0.012 0.000 1.218 462 Q HN 0.056 nan 8.270 nan 0.000 0.405 463 P HA -0.227 nan 4.420 nan 0.000 0.217 463 P C 1.039 178.331 177.300 -0.014 0.000 1.158 463 P CA 1.668 64.761 63.100 -0.012 0.000 0.887 463 P CB 0.059 31.752 31.700 -0.013 0.000 0.792 464 I N -1.004 119.556 120.570 -0.016 0.000 2.226 464 I HA -0.259 3.911 4.170 0.000 0.000 0.245 464 I C 2.413 178.518 176.117 -0.019 0.000 1.100 464 I CA 1.626 62.915 61.300 -0.018 0.000 1.374 464 I CB -0.963 37.026 38.000 -0.019 0.000 1.057 464 I HN -0.094 nan 8.210 nan 0.000 0.413 465 A N 0.408 123.217 122.820 -0.018 0.000 1.902 465 A HA -0.233 4.087 4.320 0.000 0.000 0.217 465 A C 2.255 179.829 177.584 -0.017 0.000 1.181 465 A CA 1.835 53.861 52.037 -0.018 0.000 0.623 465 A CB -0.604 18.387 19.000 -0.016 0.000 0.818 465 A HN 0.444 nan 8.150 nan 0.000 0.443 466 E N -0.443 119.749 120.200 -0.014 0.000 2.106 466 E HA -0.049 4.301 4.350 0.000 0.000 0.192 466 E C 2.304 178.896 176.600 -0.013 0.000 0.984 466 E CA 0.836 57.228 56.400 -0.012 0.000 0.806 466 E CB -0.250 29.445 29.700 -0.009 0.000 0.750 466 E HN 0.619 nan 8.360 nan 0.000 0.458 467 A N 1.019 123.830 122.820 -0.015 0.000 1.877 467 A HA -0.179 4.141 4.320 0.000 0.000 0.216 467 A C 2.150 179.720 177.584 -0.024 0.000 1.186 467 A CA 1.120 53.147 52.037 -0.017 0.000 0.620 467 A CB -0.557 18.433 19.000 -0.017 0.000 0.822 467 A HN 0.148 nan 8.150 nan 0.000 0.443 468 I N -0.485 120.067 120.570 -0.030 0.000 2.226 468 I HA -0.205 3.965 4.170 0.000 0.000 0.245 468 I C 2.356 178.447 176.117 -0.043 0.000 1.100 468 I CA 1.060 62.334 61.300 -0.043 0.000 1.374 468 I CB -0.312 37.663 38.000 -0.041 0.000 1.057 468 I HN 0.154 nan 8.210 nan 0.000 0.413 469 V N 0.971 120.867 119.914 -0.030 0.000 2.295 469 V HA -0.328 3.792 4.120 0.000 0.000 0.246 469 V C 2.523 178.606 176.094 -0.017 0.000 1.049 469 V CA 2.010 64.296 62.300 -0.023 0.000 1.024 469 V CB -0.723 31.090 31.823 -0.016 0.000 0.648 469 V HN 0.416 nan 8.190 nan 0.000 0.447 470 K N 0.069 120.461 120.400 -0.012 0.000 2.152 470 K HA -0.286 4.034 4.320 0.000 0.000 0.206 470 K C 2.216 178.818 176.600 0.003 0.000 1.048 470 K CA 1.792 58.078 56.287 -0.002 0.000 0.933 470 K CB -0.069 32.431 32.500 -0.001 0.000 0.721 470 K HN 0.240 nan 8.250 nan 0.000 0.447 471 K N 0.553 120.942 120.400 -0.018 0.000 2.062 471 K HA 0.025 4.345 4.320 0.000 0.000 0.205 471 K C 1.694 178.256 176.600 -0.062 0.000 1.051 471 K CA 1.385 57.651 56.287 -0.035 0.000 0.941 471 K CB -0.360 32.084 32.500 -0.093 0.000 0.719 471 K HN 0.210 nan 8.250 nan 0.000 0.440 472 A N 0.611 123.386 122.820 -0.075 0.000 1.972 472 A HA -0.099 4.221 4.320 0.000 0.000 0.219 472 A C 2.097 179.695 177.584 0.022 0.000 1.169 472 A CA 1.516 53.521 52.037 -0.052 0.000 0.635 472 A CB -0.631 18.340 19.000 -0.048 0.000 0.810 472 A HN 0.372 nan 8.150 nan 0.000 0.446 473 L N 0.018 121.255 121.223 0.024 0.000 2.017 473 L HA -0.132 4.208 4.340 0.000 0.000 0.208 473 L C 2.055 178.963 176.870 0.063 0.000 1.073 473 L CA 2.471 57.332 54.840 0.035 0.000 0.745 473 L CB -0.527 41.545 42.059 0.021 0.000 0.894 473 L HN 0.481 nan 8.230 nan 0.000 0.432 474 E N -1.382 118.874 120.200 0.094 0.000 2.268 474 E HA -0.188 4.162 4.350 0.000 0.000 0.195 474 E C 1.765 178.453 176.600 0.147 0.000 0.995 474 E CA 1.133 57.603 56.400 0.117 0.000 0.836 474 E CB -0.158 29.627 29.700 0.141 0.000 0.763 474 E HN 0.697 nan 8.360 nan 0.000 0.491 475 H N -1.169 117.899 119.070 -0.004 0.000 2.562 475 H HA 0.127 4.683 4.556 0.000 0.000 0.267 475 H C 0.965 176.290 175.328 -0.004 0.000 0.959 475 H CA 0.350 56.395 56.048 -0.004 0.000 1.204 475 H CB 0.943 30.702 29.762 -0.005 0.000 1.430 475 H HN 0.284 nan 8.280 nan 0.000 0.545 476 G N 1.747 110.612 108.800 0.108 0.000 2.203 476 G HA2 -0.207 3.753 3.960 0.000 0.000 0.231 476 G HA3 -0.207 3.753 3.960 0.000 0.000 0.231 476 G C -0.061 174.868 174.900 0.048 0.000 1.058 476 G CA -0.267 44.866 45.100 0.055 0.000 0.781 476 G HN 0.164 nan 8.290 nan 0.000 0.496 477 I N 1.150 121.750 120.570 0.050 0.000 2.396 477 I HA 0.187 4.357 4.170 0.000 0.000 0.289 477 I C 0.490 176.616 176.117 0.014 0.000 1.056 477 I CA -0.299 61.018 61.300 0.028 0.000 1.365 477 I CB 0.799 38.807 38.000 0.013 0.000 1.407 477 I HN 0.152 nan 8.210 nan 0.000 0.509 478 E N 7.039 127.245 120.200 0.010 0.000 2.259 478 E HA 0.163 4.513 4.350 0.000 0.000 0.281 478 E C 0.758 177.358 176.600 0.000 0.000 1.037 478 E CA -0.227 56.176 56.400 0.005 0.000 0.854 478 E CB 1.897 31.599 29.700 0.005 0.000 1.051 478 E HN 0.506 nan 8.360 nan 0.000 0.409 479 L N 1.555 122.777 121.223 -0.002 0.000 2.408 479 L HA 0.125 4.465 4.340 0.000 0.000 0.215 479 L C 1.358 178.225 176.870 -0.006 0.000 1.081 479 L CA 0.606 55.442 54.840 -0.006 0.000 0.840 479 L CB -0.383 41.672 42.059 -0.007 0.000 1.002 479 L HN 0.790 nan 8.230 nan 0.000 0.468 480 G N 0.866 109.664 108.800 -0.004 0.000 2.552 480 G HA2 -0.245 3.715 3.960 0.000 0.000 0.265 480 G HA3 -0.245 3.715 3.960 0.000 0.000 0.265 480 G C -0.230 174.668 174.900 -0.004 0.000 1.234 480 G CA -0.499 44.599 45.100 -0.004 0.000 0.944 480 G HN 0.242 nan 8.290 nan 0.000 0.568 481 E N 2.139 122.336 120.200 -0.004 0.000 2.406 481 E HA 0.279 4.629 4.350 0.000 0.000 0.258 481 E C -1.996 174.601 176.600 -0.006 0.000 1.043 481 E CA -0.730 55.668 56.400 -0.004 0.000 0.929 481 E CB 0.372 30.070 29.700 -0.004 0.000 0.969 481 E HN 0.279 nan 8.360 nan 0.000 0.462 482 P HA 0.084 nan 4.420 nan 0.000 0.271 482 P C -0.276 177.020 177.300 -0.007 0.000 1.233 482 P CA 0.204 63.300 63.100 -0.007 0.000 0.764 482 P CB 0.669 32.366 31.700 -0.005 0.000 0.825 483 E N 1.662 121.857 120.200 -0.010 0.000 2.250 483 E HA 0.219 4.569 4.350 0.000 0.000 0.269 483 E C -0.119 176.476 176.600 -0.008 0.000 1.018 483 E CA -1.138 55.257 56.400 -0.009 0.000 0.873 483 E CB 0.971 30.663 29.700 -0.014 0.000 1.134 483 E HN 0.169 nan 8.360 nan 0.000 0.403 484 K N 1.280 121.676 120.400 -0.005 0.000 2.472 484 K HA 0.046 4.366 4.320 0.000 0.000 0.280 484 K C -1.201 175.396 176.600 -0.004 0.000 1.028 484 K CA 0.159 56.445 56.287 -0.002 0.000 1.045 484 K CB 0.222 32.723 32.500 0.003 0.000 0.902 484 K HN 0.168 nan 8.250 nan 0.000 0.478 485 V N 5.014 124.927 119.914 -0.002 0.000 2.513 485 V HA 0.213 4.333 4.120 0.000 0.000 0.299 485 V C 0.965 177.063 176.094 0.007 0.000 1.035 485 V CA -0.659 61.638 62.300 -0.004 0.000 0.889 485 V CB 1.542 33.360 31.823 -0.008 0.000 0.988 485 V HN 0.909 nan 8.190 nan 0.000 0.440 486 E N 1.988 122.195 120.200 0.012 0.000 2.079 486 E HA 0.097 4.447 4.350 0.000 0.000 0.191 486 E C -0.036 176.583 176.600 0.031 0.000 0.961 486 E CA 0.825 57.244 56.400 0.031 0.000 0.823 486 E CB 0.721 30.455 29.700 0.056 0.000 0.789 486 E HN 0.536 nan 8.360 nan 0.000 0.459 487 V N 1.793 121.723 119.914 0.027 0.000 3.677 487 V HA -0.244 3.876 4.120 0.000 0.000 0.479 487 V C -0.166 175.953 176.094 0.041 0.000 0.682 487 V CA 0.473 62.789 62.300 0.026 0.000 1.977 487 V CB -1.327 30.505 31.823 0.015 0.000 2.402 487 V HN 0.174 nan 8.190 nan 0.000 0.501 488 I N 4.288 124.891 120.570 0.054 0.000 2.315 488 I HA 0.637 4.808 4.170 0.000 0.000 0.291 488 I C 0.913 177.051 176.117 0.034 0.000 1.006 488 I CA -0.012 61.324 61.300 0.061 0.000 1.265 488 I CB 1.700 39.763 38.000 0.104 0.000 1.387 488 I HN 0.850 nan 8.210 nan 0.000 0.475 489 A N 4.853 127.685 122.820 0.020 0.000 2.524 489 A HA 0.431 4.751 4.320 0.000 0.000 0.250 489 A C 1.266 178.839 177.584 -0.019 0.000 1.078 489 A CA 0.622 52.653 52.037 -0.010 0.000 0.761 489 A CB -0.401 18.586 19.000 -0.022 0.000 1.012 489 A HN 1.250 nan 8.150 nan 0.000 0.500 490 G N 1.884 110.665 108.800 -0.032 0.000 2.143 490 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 490 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 490 G C 0.300 175.196 174.900 -0.007 0.000 0.991 490 G CA 0.882 45.962 45.100 -0.032 0.000 0.689 490 G HN 0.818 nan 8.290 nan 0.000 0.522 491 E N -1.970 118.235 120.200 0.008 0.000 3.155 491 E HA 0.462 4.812 4.350 0.000 0.000 0.208 491 E C 1.176 177.791 176.600 0.026 0.000 1.060 491 E CA 0.384 56.801 56.400 0.028 0.000 1.522 491 E CB 1.144 30.878 29.700 0.058 0.000 1.433 491 E HN 1.248 nan 8.360 nan 0.000 0.709 492 G N 0.823 109.637 108.800 0.023 0.000 2.356 492 G HA2 0.198 4.158 3.960 0.000 0.000 0.266 492 G HA3 0.198 4.158 3.960 0.000 0.000 0.266 492 G C -1.481 173.423 174.900 0.006 0.000 1.312 492 G CA -0.388 44.716 45.100 0.008 0.000 0.922 492 G HN 0.360 nan 8.290 nan 0.000 0.480 493 V N -2.054 117.850 119.914 -0.016 0.000 2.769 493 V HA 0.917 5.037 4.120 0.000 0.000 0.312 493 V C -0.233 175.823 176.094 -0.064 0.000 1.058 493 V CA -1.061 61.224 62.300 -0.026 0.000 0.952 493 V CB 1.547 33.353 31.823 -0.029 0.000 1.019 493 V HN 1.185 nan 8.190 nan 0.000 0.445 494 V N 2.715 122.592 119.914 -0.061 0.000 2.482 494 V HA 0.871 4.991 4.120 0.000 0.000 0.295 494 V C 0.111 176.159 176.094 -0.077 0.000 1.026 494 V CA 0.072 62.299 62.300 -0.122 0.000 0.856 494 V CB 1.321 33.074 31.823 -0.117 0.000 1.001 494 V HN 1.446 nan 8.190 nan 0.000 0.424 495 A N 2.992 125.756 122.820 -0.093 0.000 2.499 495 A HA 0.635 4.955 4.320 0.000 0.000 0.280 495 A C -0.226 177.321 177.584 -0.061 0.000 1.135 495 A CA -0.574 51.428 52.037 -0.059 0.000 0.744 495 A CB 0.787 19.761 19.000 -0.044 0.000 1.213 495 A HN 0.957 nan 8.150 nan 0.000 0.434 496 D N 2.064 122.438 120.400 -0.043 0.000 4.847 496 D HA 0.021 4.661 4.640 0.000 0.000 0.182 496 D C 1.471 177.746 176.300 -0.042 0.000 1.235 496 D CA 2.950 56.931 54.000 -0.033 0.000 0.808 496 D CB -0.674 40.115 40.800 -0.017 0.000 1.100 496 D HN 1.932 nan 8.370 nan 0.000 0.586 497 G N 1.586 110.350 108.800 -0.060 0.000 2.254 497 G HA2 -0.224 3.736 3.960 0.000 0.000 0.225 497 G HA3 -0.224 3.736 3.960 0.000 0.000 0.225 497 G C 0.352 175.202 174.900 -0.083 0.000 1.003 497 G CA 0.092 45.156 45.100 -0.060 0.000 0.622 497 G HN 0.519 nan 8.290 nan 0.000 0.507 498 I N 0.868 121.380 120.570 -0.097 0.000 2.437 498 I HA 0.787 4.957 4.170 0.000 0.000 0.298 498 I C -0.388 175.634 176.117 -0.158 0.000 0.984 498 I CA -1.069 60.169 61.300 -0.104 0.000 1.214 498 I CB 1.411 39.366 38.000 -0.075 0.000 1.365 498 I HN 0.067 nan 8.210 nan 0.000 0.469 499 L N 5.984 127.117 121.223 -0.150 0.000 2.476 499 L HA 0.507 4.847 4.340 0.000 0.000 0.269 499 L C -0.797 176.009 176.870 -0.107 0.000 0.965 499 L CA -0.344 54.386 54.840 -0.184 0.000 0.845 499 L CB 1.932 43.845 42.059 -0.244 0.000 1.259 499 L HN 0.279 nan 8.230 nan 0.000 0.403 500 V N 3.790 123.652 119.914 -0.086 0.000 2.447 500 V HA 1.007 5.127 4.120 0.000 0.000 0.292 500 V C 0.248 176.321 176.094 -0.034 0.000 1.021 500 V CA 0.124 62.393 62.300 -0.052 0.000 0.850 500 V CB 0.949 32.745 31.823 -0.046 0.000 1.005 500 V HN 0.922 nan 8.190 nan 0.000 0.426 501 G N 4.379 113.167 108.800 -0.020 0.000 2.335 501 G HA2 0.276 4.236 3.960 0.000 0.000 0.291 501 G HA3 0.276 4.236 3.960 0.000 0.000 0.291 501 G C -1.196 173.707 174.900 0.006 0.000 1.261 501 G CA -0.436 44.661 45.100 -0.005 0.000 0.871 501 G HN 0.756 nan 8.290 nan 0.000 0.491 502 N N -0.011 118.698 118.700 0.015 0.000 2.322 502 N HA 0.276 5.016 4.740 0.000 0.000 0.270 502 N C 0.965 176.494 175.510 0.032 0.000 1.286 502 N CA -0.197 52.865 53.050 0.020 0.000 0.948 502 N CB 0.646 39.144 38.487 0.018 0.000 1.164 502 N HN 0.591 nan 8.380 nan 0.000 0.551 503 K N -0.611 119.809 120.400 0.034 0.000 2.209 503 K HA -0.024 4.296 4.320 0.000 0.000 0.204 503 K C 1.792 178.421 176.600 0.048 0.000 1.048 503 K CA 0.951 57.261 56.287 0.040 0.000 0.940 503 K CB -0.070 32.452 32.500 0.038 0.000 0.729 503 K HN 0.398 nan 8.250 nan 0.000 0.451 504 R N 0.330 120.859 120.500 0.047 0.000 2.092 504 R HA -0.106 4.234 4.340 0.000 0.000 0.231 504 R C 2.271 178.615 176.300 0.075 0.000 1.119 504 R CA 0.867 56.996 56.100 0.050 0.000 0.970 504 R CB -0.294 30.030 30.300 0.040 0.000 0.864 504 R HN 0.097 nan 8.270 nan 0.000 0.440 505 L N 0.539 121.817 121.223 0.092 0.000 2.056 505 L HA -0.128 4.212 4.340 0.000 0.000 0.207 505 L C 2.112 179.111 176.870 0.215 0.000 1.078 505 L CA 1.639 56.577 54.840 0.162 0.000 0.749 505 L CB -0.189 41.937 42.059 0.113 0.000 0.901 505 L HN 0.101 nan 8.230 nan 0.000 0.433 506 M N -0.763 118.912 119.600 0.125 0.000 2.117 506 M HA -0.216 4.264 4.480 0.000 0.000 0.262 506 M C 2.236 178.612 176.300 0.126 0.000 1.065 506 M CA 1.607 56.977 55.300 0.116 0.000 1.114 506 M CB -1.361 31.277 32.600 0.063 0.000 1.361 506 M HN 0.419 nan 8.290 nan 0.000 0.408 507 E N 0.108 120.361 120.200 0.088 0.000 2.153 507 E HA -0.220 4.130 4.350 0.000 0.000 0.194 507 E C 1.567 178.191 176.600 0.039 0.000 0.988 507 E CA 0.963 57.397 56.400 0.056 0.000 0.811 507 E CB 0.025 29.747 29.700 0.037 0.000 0.746 507 E HN 0.406 nan 8.360 nan 0.000 0.466 508 D N -0.901 119.532 120.400 0.055 0.000 2.219 508 D HA -0.113 4.527 4.640 0.000 0.000 0.205 508 D C 0.559 176.698 176.300 -0.268 0.000 0.970 508 D CA 0.748 54.699 54.000 -0.082 0.000 0.851 508 D CB 0.161 40.935 40.800 -0.042 0.000 0.943 508 D HN 0.206 nan 8.370 nan 0.000 0.488 509 F N -0.882 119.070 119.950 0.004 0.000 2.683 509 F HA 0.276 4.803 4.527 0.000 0.000 0.306 509 F C 1.506 177.308 175.800 0.003 0.000 1.102 509 F CA 0.114 58.116 58.000 0.003 0.000 1.244 509 F CB 1.067 40.068 39.000 0.002 0.000 1.029 509 F HN -0.103 nan 8.300 nan 0.000 0.545 510 G N 1.067 109.936 108.800 0.115 0.000 2.179 510 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 510 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 510 G C -0.042 174.904 174.900 0.077 0.000 1.010 510 G CA 0.170 45.313 45.100 0.072 0.000 0.736 510 G HN 0.147 nan 8.290 nan 0.000 0.513 511 V N 0.955 120.926 119.914 0.095 0.000 2.427 511 V HA 0.596 4.716 4.120 0.000 0.000 0.268 511 V C 1.071 177.192 176.094 0.046 0.000 1.046 511 V CA -0.171 62.169 62.300 0.066 0.000 0.970 511 V CB 1.020 32.881 31.823 0.062 0.000 1.001 511 V HN 1.046 nan 8.190 nan 0.000 0.476 512 A N 5.736 128.577 122.820 0.034 0.000 2.454 512 A HA 0.551 4.871 4.320 0.000 0.000 0.260 512 A C -0.241 177.356 177.584 0.022 0.000 1.106 512 A CA -0.160 51.892 52.037 0.026 0.000 0.780 512 A CB 0.316 19.328 19.000 0.021 0.000 1.044 512 A HN 0.678 nan 8.150 nan 0.000 0.498 513 V N 3.795 123.722 119.914 0.022 0.000 2.384 513 V HA 0.383 4.503 4.120 0.000 0.000 0.287 513 V C 0.677 176.781 176.094 0.016 0.000 1.020 513 V CA -0.176 62.135 62.300 0.019 0.000 0.850 513 V CB 1.346 33.181 31.823 0.021 0.000 0.987 513 V HN 1.115 nan 8.190 nan 0.000 0.436 514 S N 3.107 118.815 115.700 0.013 0.000 2.624 514 S HA 0.199 4.669 4.470 0.000 0.000 0.263 514 S C 0.950 175.557 174.600 0.011 0.000 1.287 514 S CA -0.165 58.042 58.200 0.011 0.000 0.990 514 S CB 0.419 63.625 63.200 0.009 0.000 0.950 514 S HN 0.696 nan 8.310 nan 0.000 0.561 515 N N 0.659 119.365 118.700 0.010 0.000 2.149 515 N HA -0.161 4.579 4.740 0.000 0.000 0.188 515 N C 1.832 177.347 175.510 0.010 0.000 1.019 515 N CA 1.321 54.377 53.050 0.010 0.000 0.857 515 N CB -0.173 38.319 38.487 0.008 0.000 0.997 515 N HN 0.845 nan 8.380 nan 0.000 0.426 516 E N 0.768 120.973 120.200 0.008 0.000 2.106 516 E HA -0.128 4.222 4.350 0.000 0.000 0.192 516 E C 1.781 178.386 176.600 0.008 0.000 0.984 516 E CA 0.748 57.152 56.400 0.008 0.000 0.806 516 E CB 0.221 29.925 29.700 0.007 0.000 0.750 516 E HN 0.123 nan 8.360 nan 0.000 0.458 517 V N 1.240 121.159 119.914 0.009 0.000 2.358 517 V HA -0.226 3.894 4.120 0.000 0.000 0.246 517 V C 2.415 178.516 176.094 0.012 0.000 1.047 517 V CA 2.089 64.395 62.300 0.009 0.000 1.035 517 V CB -0.551 31.277 31.823 0.009 0.000 0.658 517 V HN 0.286 nan 8.190 nan 0.000 0.452 518 E N 0.670 120.878 120.200 0.013 0.000 2.051 518 E HA -0.208 4.142 4.350 0.000 0.000 0.192 518 E C 2.021 178.631 176.600 0.016 0.000 0.991 518 E CA 1.638 58.047 56.400 0.016 0.000 0.799 518 E CB -0.491 29.220 29.700 0.017 0.000 0.748 518 E HN 0.542 nan 8.360 nan 0.000 0.449 519 L N -0.180 121.051 121.223 0.013 0.000 2.083 519 L HA -0.120 4.220 4.340 0.000 0.000 0.209 519 L C 2.492 179.369 176.870 0.012 0.000 1.083 519 L CA 1.102 55.949 54.840 0.012 0.000 0.752 519 L CB -0.524 41.541 42.059 0.010 0.000 0.899 519 L HN 0.243 nan 8.230 nan 0.000 0.433 520 A N -0.304 122.522 122.820 0.011 0.000 1.902 520 A HA -0.186 4.135 4.320 0.000 0.000 0.217 520 A C 2.124 179.715 177.584 0.011 0.000 1.181 520 A CA 1.319 53.362 52.037 0.010 0.000 0.623 520 A CB -0.559 18.445 19.000 0.008 0.000 0.818 520 A HN 0.229 nan 8.150 nan 0.000 0.443 521 L N 0.187 121.418 121.223 0.013 0.000 1.989 521 L HA -0.203 4.137 4.340 0.000 0.000 0.211 521 L C 2.433 179.315 176.870 0.020 0.000 1.071 521 L CA 2.237 57.087 54.840 0.016 0.000 0.749 521 L CB -1.211 40.859 42.059 0.018 0.000 0.890 521 L HN 0.512 nan 8.230 nan 0.000 0.431 522 E N -0.937 119.277 120.200 0.023 0.000 2.077 522 E HA -0.261 4.089 4.350 0.000 0.000 0.193 522 E C 2.209 178.823 176.600 0.024 0.000 0.989 522 E CA 1.068 57.484 56.400 0.027 0.000 0.800 522 E CB -0.139 29.577 29.700 0.026 0.000 0.746 522 E HN 0.348 nan 8.360 nan 0.000 0.452 523 K N 1.057 121.468 120.400 0.018 0.000 2.032 523 K HA -0.180 4.140 4.320 0.000 0.000 0.209 523 K C 2.165 178.774 176.600 0.015 0.000 1.048 523 K CA 1.086 57.382 56.287 0.015 0.000 0.927 523 K CB -0.116 32.391 32.500 0.011 0.000 0.712 523 K HN 0.115 nan 8.250 nan 0.000 0.441 524 L N 0.745 121.976 121.223 0.014 0.000 2.056 524 L HA -0.160 4.180 4.340 0.000 0.000 0.207 524 L C 2.371 179.249 176.870 0.014 0.000 1.078 524 L CA 1.323 56.170 54.840 0.011 0.000 0.749 524 L CB -0.381 41.683 42.059 0.008 0.000 0.901 524 L HN 0.233 nan 8.230 nan 0.000 0.433 525 E N 0.162 120.374 120.200 0.020 0.000 2.085 525 E HA -0.246 4.104 4.350 0.000 0.000 0.194 525 E C 2.271 178.889 176.600 0.030 0.000 0.994 525 E CA 1.141 57.557 56.400 0.027 0.000 0.801 525 E CB -0.109 29.615 29.700 0.039 0.000 0.743 525 E HN 0.411 nan 8.360 nan 0.000 0.453 526 R N 0.776 121.294 120.500 0.029 0.000 2.237 526 R HA -0.090 4.250 4.340 0.000 0.000 0.219 526 R C 1.209 177.521 176.300 0.021 0.000 1.080 526 R CA 0.731 56.849 56.100 0.029 0.000 0.995 526 R CB 0.002 30.317 30.300 0.025 0.000 0.875 526 R HN 0.237 nan 8.270 nan 0.000 0.462 527 E N 0.305 120.515 120.200 0.016 0.000 2.403 527 E HA 0.156 4.506 4.350 0.000 0.000 0.187 527 E C -0.030 176.575 176.600 0.008 0.000 1.073 527 E CA 0.211 56.618 56.400 0.011 0.000 0.888 527 E CB 0.589 30.294 29.700 0.008 0.000 1.035 527 E HN 0.279 nan 8.360 nan 0.000 0.471 528 A N 1.556 124.384 122.820 0.012 0.000 2.734 528 A HA -0.260 4.060 4.320 0.000 0.000 0.296 528 A C -0.265 177.320 177.584 0.002 0.000 1.474 528 A CA 1.110 53.152 52.037 0.008 0.000 0.735 528 A CB -1.782 17.220 19.000 0.003 0.000 1.062 528 A HN 0.245 nan 8.150 nan 0.000 0.463 529 K N -0.528 119.875 120.400 0.005 0.000 2.340 529 K HA 0.683 5.003 4.320 0.000 0.000 0.244 529 K C -0.262 176.338 176.600 -0.000 0.000 0.973 529 K CA -0.602 55.685 56.287 -0.000 0.000 0.828 529 K CB 1.681 34.182 32.500 0.001 0.000 1.226 529 K HN 0.224 nan 8.250 nan 0.000 0.437 530 T N 1.350 115.900 114.554 -0.006 0.000 2.744 530 T HA 0.443 4.793 4.350 0.000 0.000 0.291 530 T C -0.783 173.914 174.700 -0.005 0.000 0.957 530 T CA -0.518 61.577 62.100 -0.008 0.000 1.002 530 T CB 0.961 69.821 68.868 -0.015 0.000 0.919 530 T HN 0.599 nan 8.240 nan 0.000 0.468 531 A N 3.500 126.320 122.820 -0.001 0.000 2.304 531 A HA 0.754 5.074 4.320 0.000 0.000 0.314 531 A C 0.015 177.598 177.584 -0.001 0.000 1.187 531 A CA -0.744 51.292 52.037 -0.000 0.000 0.810 531 A CB 0.579 19.582 19.000 0.005 0.000 1.183 531 A HN 0.820 nan 8.150 nan 0.000 0.487 532 V N 0.753 120.663 119.914 -0.006 0.000 2.815 532 V HA 0.777 4.897 4.120 0.000 0.000 0.314 532 V C -0.329 175.760 176.094 -0.008 0.000 1.064 532 V CA -0.938 61.357 62.300 -0.007 0.000 0.952 532 V CB 1.437 33.253 31.823 -0.013 0.000 1.020 532 V HN 0.656 nan 8.190 nan 0.000 0.439 533 I N 2.578 123.144 120.570 -0.007 0.000 2.359 533 I HA 0.526 4.696 4.170 0.000 0.000 0.294 533 I C -0.454 175.651 176.117 -0.019 0.000 0.987 533 I CA -0.843 60.452 61.300 -0.009 0.000 1.225 533 I CB 1.827 39.827 38.000 -0.000 0.000 1.366 533 I HN 0.423 nan 8.210 nan 0.000 0.466 534 V N 5.308 125.208 119.914 -0.023 0.000 2.435 534 V HA 0.724 4.844 4.120 0.000 0.000 0.290 534 V C 0.188 176.262 176.094 -0.033 0.000 1.030 534 V CA -0.469 61.810 62.300 -0.034 0.000 0.881 534 V CB 1.382 33.185 31.823 -0.034 0.000 0.983 534 V HN 0.853 nan 8.190 nan 0.000 0.445 535 A N 5.266 128.058 122.820 -0.047 0.000 2.356 535 A HA 0.807 5.127 4.320 0.000 0.000 0.310 535 A C -0.452 177.098 177.584 -0.057 0.000 1.075 535 A CA -0.770 51.240 52.037 -0.046 0.000 0.746 535 A CB 1.319 20.291 19.000 -0.046 0.000 1.221 535 A HN 0.768 nan 8.150 nan 0.000 0.443 536 R N 2.728 123.203 120.500 -0.041 0.000 2.445 536 R HA 0.318 4.658 4.340 0.000 0.000 0.308 536 R C -0.527 175.755 176.300 -0.031 0.000 0.961 536 R CA -0.423 55.653 56.100 -0.039 0.000 0.862 536 R CB 0.455 30.738 30.300 -0.029 0.000 1.144 536 R HN 0.867 nan 8.270 nan 0.000 0.447 537 N N 2.697 121.377 118.700 -0.034 0.000 2.708 537 N HA -0.231 4.509 4.740 0.000 0.000 0.249 537 N C 0.569 176.074 175.510 -0.008 0.000 1.097 537 N CA 1.587 54.626 53.050 -0.019 0.000 0.710 537 N CB -0.955 37.525 38.487 -0.011 0.000 1.032 537 N HN 1.075 nan 8.380 nan 0.000 0.551 538 G N -1.644 107.148 108.800 -0.013 0.000 2.175 538 G HA2 -0.338 3.622 3.960 0.000 0.000 0.244 538 G HA3 -0.338 3.622 3.960 0.000 0.000 0.244 538 G C 0.139 175.044 174.900 0.009 0.000 0.982 538 G CA 0.549 45.655 45.100 0.009 0.000 0.641 538 G HN 0.510 nan 8.290 nan 0.000 0.527 539 R N -0.452 120.047 120.500 -0.002 0.000 2.637 539 R HA 0.646 4.986 4.340 0.000 0.000 0.291 539 R C 0.242 176.538 176.300 -0.006 0.000 0.963 539 R CA -0.593 55.507 56.100 0.000 0.000 0.901 539 R CB 1.948 32.249 30.300 0.001 0.000 1.160 539 R HN 0.139 nan 8.270 nan 0.000 0.457 540 V N 3.911 123.824 119.914 -0.002 0.000 2.485 540 V HA -0.016 4.104 4.120 0.000 0.000 0.287 540 V C 0.989 177.078 176.094 -0.007 0.000 1.022 540 V CA 0.478 62.776 62.300 -0.004 0.000 1.067 540 V CB 0.892 32.716 31.823 0.001 0.000 0.967 540 V HN 0.749 nan 8.190 nan 0.000 0.479 541 E N 3.116 123.308 120.200 -0.012 0.000 2.102 541 E HA 0.250 4.600 4.350 0.000 0.000 0.190 541 E C 0.909 177.503 176.600 -0.011 0.000 0.971 541 E CA 1.053 57.445 56.400 -0.013 0.000 0.821 541 E CB 0.756 30.445 29.700 -0.019 0.000 0.777 541 E HN 0.902 nan 8.360 nan 0.000 0.460 542 G N 0.708 109.501 108.800 -0.012 0.000 2.321 542 G HA2 0.362 4.322 3.960 0.000 0.000 0.296 542 G HA3 0.362 4.322 3.960 0.000 0.000 0.296 542 G C -1.458 173.435 174.900 -0.011 0.000 1.287 542 G CA -0.464 44.630 45.100 -0.010 0.000 0.846 542 G HN 0.085 nan 8.290 nan 0.000 0.508 543 I N -1.887 118.677 120.570 -0.010 0.000 2.646 543 I HA 0.860 5.030 4.170 0.000 0.000 0.299 543 I C -0.986 175.123 176.117 -0.014 0.000 1.036 543 I CA -1.356 59.939 61.300 -0.009 0.000 1.074 543 I CB 2.179 40.177 38.000 -0.003 0.000 1.258 543 I HN 0.430 nan 8.210 nan 0.000 0.430 544 I N 4.508 125.068 120.570 -0.016 0.000 2.498 544 I HA 0.678 4.848 4.170 0.000 0.000 0.290 544 I C -0.121 175.987 176.117 -0.016 0.000 1.032 544 I CA -0.669 60.619 61.300 -0.021 0.000 1.073 544 I CB 2.083 40.065 38.000 -0.030 0.000 1.251 544 I HN 0.828 nan 8.210 nan 0.000 0.426 545 A N 6.060 128.871 122.820 -0.014 0.000 2.337 545 A HA 0.879 5.199 4.320 0.000 0.000 0.329 545 A C -0.959 176.617 177.584 -0.012 0.000 1.146 545 A CA -0.514 51.517 52.037 -0.010 0.000 0.800 545 A CB 1.566 20.563 19.000 -0.005 0.000 1.220 545 A HN 0.432 nan 8.150 nan 0.000 0.472 546 V N 0.978 120.885 119.914 -0.012 0.000 2.735 546 V HA 0.768 4.888 4.120 0.000 0.000 0.310 546 V C 0.051 176.138 176.094 -0.011 0.000 1.061 546 V CA -0.414 61.878 62.300 -0.013 0.000 0.913 546 V CB 2.081 33.895 31.823 -0.016 0.000 1.005 546 V HN 0.983 nan 8.190 nan 0.000 0.428 547 S N 1.966 117.660 115.700 -0.010 0.000 2.548 547 S HA 0.677 5.147 4.470 0.000 0.000 0.286 547 S C -1.881 172.711 174.600 -0.012 0.000 1.098 547 S CA -0.519 57.675 58.200 -0.011 0.000 0.930 547 S CB 1.819 65.014 63.200 -0.008 0.000 1.070 547 S HN 0.886 nan 8.310 nan 0.000 0.480 548 D N 1.662 122.053 120.400 -0.015 0.000 2.696 548 D HA 0.429 5.069 4.640 0.000 0.000 0.251 548 D C -0.641 175.646 176.300 -0.021 0.000 1.188 548 D CA -0.040 53.949 54.000 -0.017 0.000 0.876 548 D CB 1.795 42.584 40.800 -0.018 0.000 1.334 548 D HN 0.436 nan 8.370 nan 0.000 0.540 549 T N 3.315 117.857 114.554 -0.021 0.000 2.930 549 T HA 0.224 4.574 4.350 0.000 0.000 0.306 549 T C 0.739 175.418 174.700 -0.034 0.000 1.045 549 T CA -0.339 61.747 62.100 -0.024 0.000 1.134 549 T CB 0.367 69.222 68.868 -0.021 0.000 0.961 549 T HN 0.247 nan 8.240 nan 0.000 0.545 550 L N 2.844 124.043 121.223 -0.041 0.000 2.456 550 L HA 0.156 4.496 4.340 0.000 0.000 0.272 550 L C 1.116 177.952 176.870 -0.057 0.000 1.189 550 L CA -0.220 54.586 54.840 -0.058 0.000 0.846 550 L CB 0.187 42.206 42.059 -0.066 0.000 1.111 550 L HN 0.536 nan 8.230 nan 0.000 0.475 551 K N 2.531 122.890 120.400 -0.068 0.000 2.527 551 K HA -0.077 4.243 4.320 0.000 0.000 0.278 551 K C 0.965 177.526 176.600 -0.064 0.000 0.981 551 K CA 0.076 56.325 56.287 -0.063 0.000 1.009 551 K CB 0.505 32.960 32.500 -0.076 0.000 0.895 551 K HN 0.562 nan 8.250 nan 0.000 0.493 552 E N 0.701 120.872 120.200 -0.048 0.000 2.209 552 E HA -0.189 4.161 4.350 0.000 0.000 0.196 552 E C 1.626 178.195 176.600 -0.051 0.000 0.993 552 E CA 1.613 57.987 56.400 -0.043 0.000 0.819 552 E CB 0.050 29.732 29.700 -0.031 0.000 0.745 552 E HN 0.627 nan 8.360 nan 0.000 0.477 553 S N 0.116 115.780 115.700 -0.059 0.000 2.527 553 S HA 0.154 4.624 4.470 0.000 0.000 0.222 553 S C 2.005 176.543 174.600 -0.104 0.000 0.985 553 S CA 0.387 58.548 58.200 -0.065 0.000 0.921 553 S CB 0.333 63.502 63.200 -0.051 0.000 0.772 553 S HN 0.255 nan 8.310 nan 0.000 0.529 554 A N 2.827 125.565 122.820 -0.136 0.000 1.845 554 A HA -0.082 4.238 4.320 0.000 0.000 0.215 554 A C 2.167 179.648 177.584 -0.173 0.000 1.195 554 A CA 1.955 53.863 52.037 -0.216 0.000 0.616 554 A CB -0.929 17.941 19.000 -0.217 0.000 0.832 554 A HN 0.496 nan 8.150 nan 0.000 0.443 555 K N 0.272 120.605 120.400 -0.112 0.000 2.001 555 K HA -0.122 4.198 4.320 0.000 0.000 0.214 555 K C -0.736 175.829 176.600 -0.059 0.000 1.050 555 K CA 2.201 58.442 56.287 -0.077 0.000 0.934 555 K CB -1.187 31.281 32.500 -0.053 0.000 0.718 555 K HN 0.414 nan 8.250 nan 0.000 0.443 556 P HA -0.125 nan 4.420 nan 0.000 0.217 556 P C 0.912 178.198 177.300 -0.024 0.000 1.150 556 P CA 1.878 64.961 63.100 -0.030 0.000 0.832 556 P CB -0.140 31.545 31.700 -0.024 0.000 0.787 557 A N 0.125 122.920 122.820 -0.042 0.000 1.877 557 A HA -0.128 4.192 4.320 0.000 0.000 0.216 557 A C 2.495 180.087 177.584 0.014 0.000 1.186 557 A CA 1.956 53.985 52.037 -0.013 0.000 0.620 557 A CB -1.683 17.292 19.000 -0.042 0.000 0.822 557 A HN 0.056 nan 8.150 nan 0.000 0.443 558 V N -0.078 119.813 119.914 -0.038 0.000 2.295 558 V HA -0.335 3.785 4.120 0.000 0.000 0.246 558 V C 2.663 178.772 176.094 0.025 0.000 1.049 558 V CA 2.319 64.624 62.300 0.009 0.000 1.024 558 V CB -0.963 30.836 31.823 -0.040 0.000 0.648 558 V HN 0.640 nan 8.190 nan 0.000 0.447 559 Q N -0.589 119.213 119.800 0.004 0.000 2.084 559 Q HA -0.271 4.069 4.340 0.000 0.000 0.202 559 Q C 2.375 178.385 176.000 0.017 0.000 0.978 559 Q CA 1.901 57.709 55.803 0.008 0.000 0.844 559 Q CB -0.173 28.565 28.738 -0.001 0.000 0.898 559 Q HN 0.568 nan 8.270 nan 0.000 0.426 560 E N 0.415 120.626 120.200 0.020 0.000 2.107 560 E HA -0.138 4.212 4.350 0.000 0.000 0.191 560 E C 1.676 178.296 176.600 0.033 0.000 0.982 560 E CA 0.662 57.076 56.400 0.023 0.000 0.809 560 E CB -0.103 29.610 29.700 0.022 0.000 0.756 560 E HN 0.128 nan 8.360 nan 0.000 0.459 561 L N 1.015 122.268 121.223 0.051 0.000 2.012 561 L HA -0.137 4.203 4.340 0.000 0.000 0.210 561 L C 2.082 178.978 176.870 0.044 0.000 1.073 561 L CA 1.805 56.679 54.840 0.058 0.000 0.748 561 L CB -0.809 41.309 42.059 0.099 0.000 0.891 561 L HN 0.129 nan 8.230 nan 0.000 0.431 562 K N -1.052 119.374 120.400 0.043 0.000 2.057 562 K HA -0.180 4.140 4.320 0.000 0.000 0.207 562 K C 2.209 178.823 176.600 0.024 0.000 1.049 562 K CA 1.152 57.459 56.287 0.033 0.000 0.931 562 K CB -0.158 32.360 32.500 0.032 0.000 0.714 562 K HN 0.090 nan 8.250 nan 0.000 0.440 563 R N 0.762 121.275 120.500 0.021 0.000 2.127 563 R HA -0.031 4.309 4.340 0.000 0.000 0.238 563 R C 1.904 178.214 176.300 0.016 0.000 1.134 563 R CA 1.389 57.498 56.100 0.016 0.000 0.975 563 R CB -0.042 30.267 30.300 0.014 0.000 0.865 563 R HN 0.149 nan 8.270 nan 0.000 0.447 564 M N -1.135 118.476 119.600 0.018 0.000 2.659 564 M HA 0.140 4.620 4.480 0.000 0.000 0.243 564 M C 0.894 177.203 176.300 0.015 0.000 1.111 564 M CA 0.896 56.206 55.300 0.016 0.000 1.070 564 M CB 0.825 33.436 32.600 0.018 0.000 1.525 564 M HN 0.424 nan 8.290 nan 0.000 0.517 565 G N 1.544 110.354 108.800 0.017 0.000 2.136 565 G HA2 -0.236 3.724 3.960 0.000 0.000 0.242 565 G HA3 -0.236 3.724 3.960 0.000 0.000 0.242 565 G C -0.009 174.901 174.900 0.017 0.000 0.989 565 G CA -0.338 44.772 45.100 0.015 0.000 0.682 565 G HN 0.465 nan 8.290 nan 0.000 0.522 566 I N 0.687 121.269 120.570 0.020 0.000 2.353 566 I HA 0.328 4.498 4.170 0.000 0.000 0.293 566 I C 0.703 176.837 176.117 0.029 0.000 0.992 566 I CA -0.755 60.557 61.300 0.020 0.000 1.268 566 I CB 1.273 39.283 38.000 0.018 0.000 1.387 566 I HN -0.053 nan 8.210 nan 0.000 0.478 567 K N 4.794 125.209 120.400 0.026 0.000 2.350 567 K HA 0.446 4.766 4.320 0.000 0.000 0.279 567 K C -0.945 175.683 176.600 0.046 0.000 1.027 567 K CA -0.347 55.961 56.287 0.035 0.000 0.969 567 K CB 1.157 33.676 32.500 0.031 0.000 0.954 567 K HN 0.300 nan 8.250 nan 0.000 0.474 568 V N 1.796 121.751 119.914 0.069 0.000 2.540 568 V HA 0.611 4.731 4.120 0.000 0.000 0.302 568 V C 0.326 176.488 176.094 0.113 0.000 1.035 568 V CA -0.811 61.556 62.300 0.111 0.000 0.873 568 V CB 1.761 33.682 31.823 0.164 0.000 0.992 568 V HN 0.975 nan 8.190 nan 0.000 0.428 569 G N 3.094 111.971 108.800 0.129 0.000 2.730 569 G HA2 0.789 4.749 3.960 0.000 0.000 0.289 569 G HA3 0.789 4.749 3.960 0.000 0.000 0.289 569 G C -1.382 173.611 174.900 0.155 0.000 1.341 569 G CA -0.758 44.413 45.100 0.119 0.000 0.932 569 G HN 0.641 nan 8.290 nan 0.000 0.481 570 M N 0.638 120.305 119.600 0.112 0.000 2.530 570 M HA 0.761 5.241 4.480 0.000 0.000 0.307 570 M C -1.830 174.505 176.300 0.057 0.000 1.161 570 M CA -0.988 54.367 55.300 0.091 0.000 0.903 570 M CB 2.364 34.998 32.600 0.056 0.000 1.711 570 M HN 0.508 nan 8.290 nan 0.000 0.451 571 I N 2.388 122.988 120.570 0.049 0.000 2.608 571 I HA 0.693 4.864 4.170 0.000 0.000 0.295 571 I C -1.305 174.816 176.117 0.007 0.000 1.049 571 I CA -0.057 61.268 61.300 0.041 0.000 1.063 571 I CB 2.424 40.511 38.000 0.145 0.000 1.248 571 I HN 0.818 nan 8.210 nan 0.000 0.424 572 T N 2.979 117.496 114.554 -0.063 0.000 2.885 572 T HA 0.373 4.723 4.350 0.000 0.000 0.322 572 T C 0.464 175.083 174.700 -0.135 0.000 1.387 572 T CA 0.039 62.090 62.100 -0.082 0.000 1.041 572 T CB 1.409 70.219 68.868 -0.097 0.000 1.287 572 T HN 0.748 nan 8.240 nan 0.000 0.491 573 G N 1.680 110.420 108.800 -0.100 0.000 2.744 573 G HA2 0.128 4.088 3.960 0.000 0.000 0.211 573 G HA3 0.128 4.088 3.960 0.000 0.000 0.211 573 G C 0.262 175.081 174.900 -0.136 0.000 1.143 573 G CA 0.090 45.120 45.100 -0.117 0.000 0.788 573 G HN 0.687 nan 8.290 nan 0.000 0.534 574 D N 0.453 120.773 120.400 -0.134 0.000 2.398 574 D HA 0.146 4.786 4.640 0.000 0.000 0.247 574 D C 0.669 176.865 176.300 -0.174 0.000 1.227 574 D CA -0.362 53.566 54.000 -0.118 0.000 0.980 574 D CB 0.431 41.183 40.800 -0.081 0.000 1.106 574 D HN 0.378 nan 8.370 nan 0.000 0.493 575 N N -1.286 117.353 118.700 -0.101 0.000 2.453 575 N HA -0.023 4.717 4.740 0.000 0.000 0.253 575 N C 0.450 175.935 175.510 -0.042 0.000 1.252 575 N CA -0.381 52.630 53.050 -0.064 0.000 0.917 575 N CB 0.552 39.050 38.487 0.018 0.000 1.117 575 N HN 0.493 nan 8.380 nan 0.000 0.442 576 W N 0.347 121.653 121.300 0.010 0.000 2.358 576 W HA -0.012 4.648 4.660 -0.000 0.000 0.303 576 W C 2.357 178.881 176.519 0.008 0.000 1.208 576 W CA 0.377 57.728 57.345 0.011 0.000 1.274 576 W CB -0.023 29.444 29.460 0.011 0.000 1.138 576 W HN 0.561 nan 8.180 nan 0.000 0.515 577 R N -0.419 120.232 120.500 0.251 0.000 2.081 577 R HA -0.150 4.190 4.340 0.000 0.000 0.235 577 R C 2.472 178.835 176.300 0.105 0.000 1.131 577 R CA 1.632 57.823 56.100 0.151 0.000 0.960 577 R CB -0.807 29.553 30.300 0.102 0.000 0.856 577 R HN 0.026 nan 8.270 nan 0.000 0.436 578 S N 0.211 115.957 115.700 0.077 0.000 2.355 578 S HA -0.115 4.355 4.470 0.000 0.000 0.222 578 S C 2.042 176.667 174.600 0.042 0.000 1.031 578 S CA 1.189 59.414 58.200 0.041 0.000 0.993 578 S CB -0.136 63.072 63.200 0.014 0.000 0.859 578 S HN 0.429 nan 8.310 nan 0.000 0.453 579 A N 1.089 123.937 122.820 0.047 0.000 1.902 579 A HA -0.111 4.209 4.320 0.000 0.000 0.217 579 A C 2.009 179.652 177.584 0.099 0.000 1.181 579 A CA 2.123 54.185 52.037 0.041 0.000 0.623 579 A CB -0.972 18.015 19.000 -0.022 0.000 0.818 579 A HN 0.668 nan 8.150 nan 0.000 0.443 580 E N 0.405 120.700 120.200 0.159 0.000 2.106 580 E HA -0.032 4.318 4.350 0.000 0.000 0.192 580 E C 1.933 178.580 176.600 0.079 0.000 0.984 580 E CA 1.584 58.068 56.400 0.140 0.000 0.806 580 E CB -0.502 29.288 29.700 0.149 0.000 0.750 580 E HN 0.447 nan 8.360 nan 0.000 0.458 581 A N 0.635 123.493 122.820 0.063 0.000 1.908 581 A HA -0.147 4.173 4.320 0.000 0.000 0.218 581 A C 2.371 179.970 177.584 0.026 0.000 1.181 581 A CA 1.649 53.709 52.037 0.038 0.000 0.627 581 A CB -0.743 18.275 19.000 0.030 0.000 0.818 581 A HN 0.375 nan 8.150 nan 0.000 0.445 582 I N -0.884 119.700 120.570 0.024 0.000 2.252 582 I HA -0.204 3.966 4.170 0.000 0.000 0.245 582 I C 2.829 178.954 176.117 0.013 0.000 1.102 582 I CA 1.416 62.721 61.300 0.008 0.000 1.385 582 I CB -0.235 37.762 38.000 -0.004 0.000 1.064 582 I HN 0.404 nan 8.210 nan 0.000 0.414 583 S N 0.784 116.505 115.700 0.035 0.000 2.370 583 S HA -0.203 4.267 4.470 0.000 0.000 0.226 583 S C 2.199 176.819 174.600 0.032 0.000 1.033 583 S CA 1.459 59.685 58.200 0.043 0.000 1.011 583 S CB -0.160 63.085 63.200 0.075 0.000 0.852 583 S HN 0.316 nan 8.310 nan 0.000 0.457 584 R N 0.399 120.917 120.500 0.031 0.000 2.073 584 R HA -0.097 4.243 4.340 0.000 0.000 0.234 584 R C 2.476 178.783 176.300 0.011 0.000 1.134 584 R CA 1.696 57.809 56.100 0.022 0.000 0.952 584 R CB -0.436 29.877 30.300 0.021 0.000 0.850 584 R HN 0.434 nan 8.270 nan 0.000 0.433 585 E N 1.182 121.385 120.200 0.006 0.000 2.051 585 E HA -0.122 4.228 4.350 0.000 0.000 0.192 585 E C 1.586 178.179 176.600 -0.011 0.000 0.991 585 E CA 1.247 57.645 56.400 -0.004 0.000 0.799 585 E CB -0.079 29.615 29.700 -0.009 0.000 0.748 585 E HN 0.270 nan 8.360 nan 0.000 0.449 586 L N 0.393 121.608 121.223 -0.013 0.000 2.591 586 L HA 0.102 4.442 4.340 0.000 0.000 0.228 586 L C -0.025 176.841 176.870 -0.006 0.000 1.133 586 L CA 0.064 54.890 54.840 -0.023 0.000 0.880 586 L CB -0.350 41.683 42.059 -0.043 0.000 1.033 586 L HN 0.120 nan 8.230 nan 0.000 0.450 587 N N 0.445 119.148 118.700 0.006 0.000 2.740 587 N HA -0.166 4.574 4.740 0.000 0.000 0.248 587 N C -0.368 175.157 175.510 0.025 0.000 1.062 587 N CA 0.490 53.549 53.050 0.014 0.000 0.704 587 N CB -1.271 37.223 38.487 0.010 0.000 0.968 587 N HN 0.068 nan 8.380 nan 0.000 0.547 588 L N 1.159 122.401 121.223 0.032 0.000 2.467 588 L HA 0.086 4.426 4.340 0.000 0.000 0.270 588 L C 1.863 178.765 176.870 0.052 0.000 1.205 588 L CA 0.462 55.332 54.840 0.049 0.000 0.828 588 L CB 0.354 42.448 42.059 0.059 0.000 1.101 588 L HN 0.146 nan 8.230 nan 0.000 0.479 589 D N 1.262 121.696 120.400 0.057 0.000 2.234 589 D HA 0.050 4.690 4.640 0.000 0.000 0.205 589 D C 0.110 176.446 176.300 0.060 0.000 0.962 589 D CA 0.960 54.990 54.000 0.052 0.000 0.855 589 D CB 0.440 41.269 40.800 0.048 0.000 0.951 589 D HN 0.358 nan 8.370 nan 0.000 0.500 590 L N -2.936 118.332 121.223 0.074 0.000 2.622 590 L HA 0.647 4.987 4.340 0.000 0.000 0.258 590 L C -1.294 175.644 176.870 0.112 0.000 0.996 590 L CA -1.062 53.833 54.840 0.092 0.000 0.858 590 L CB 2.537 44.648 42.059 0.087 0.000 1.449 590 L HN -0.318 nan 8.230 nan 0.000 0.411 591 V N 2.179 122.186 119.914 0.155 0.000 2.808 591 V HA 0.717 4.837 4.120 0.000 0.000 0.308 591 V C -1.369 174.870 176.094 0.241 0.000 1.099 591 V CA -0.277 62.126 62.300 0.171 0.000 0.920 591 V CB 2.175 34.105 31.823 0.177 0.000 1.014 591 V HN 0.770 nan 8.190 nan 0.000 0.425 592 I N 6.178 126.797 120.570 0.081 0.000 2.468 592 I HA 0.824 4.994 4.170 0.000 0.000 0.285 592 I C 0.083 175.976 176.117 -0.372 0.000 1.039 592 I CA -0.251 61.040 61.300 -0.015 0.000 1.074 592 I CB 1.736 39.772 38.000 0.061 0.000 1.228 592 I HN 0.795 nan 8.210 nan 0.000 0.436 593 A N 3.764 125.929 122.820 -1.092 0.000 2.443 593 A HA 0.691 5.011 4.320 0.000 0.000 0.278 593 A C 0.137 177.105 177.584 -1.027 0.000 1.252 593 A CA -0.493 50.869 52.037 -1.124 0.000 0.816 593 A CB 0.858 19.069 19.000 -1.315 0.000 1.369 593 A HN 0.769 nan 8.150 nan 0.000 0.446 594 E N -1.054 118.732 120.200 -0.690 0.000 2.365 594 E HA -0.159 4.191 4.350 0.000 0.000 0.237 594 E C -0.528 175.958 176.600 -0.190 0.000 1.238 594 E CA 0.515 56.697 56.400 -0.362 0.000 0.718 594 E CB -1.591 27.935 29.700 -0.289 0.000 1.218 594 E HN 0.397 nan 8.360 nan 0.000 0.387 595 V N 1.461 121.266 119.914 -0.182 0.000 2.521 595 V HA 0.014 4.134 4.120 0.000 0.000 0.286 595 V C 1.048 177.103 176.094 -0.066 0.000 1.034 595 V CA 0.260 62.507 62.300 -0.089 0.000 1.045 595 V CB 0.571 32.350 31.823 -0.074 0.000 0.974 595 V HN 0.197 nan 8.190 nan 0.000 0.480 596 L N 7.102 128.305 121.223 -0.034 0.000 2.473 596 L HA 0.245 4.585 4.340 0.000 0.000 0.268 596 L C -1.928 174.902 176.870 -0.067 0.000 1.215 596 L CA -1.525 53.294 54.840 -0.034 0.000 0.823 596 L CB 0.135 42.193 42.059 -0.001 0.000 1.099 596 L HN 0.440 nan 8.230 nan 0.000 0.483 597 P HA -0.083 nan 4.420 nan 0.000 0.261 597 P C -0.398 176.763 177.300 -0.232 0.000 1.173 597 P CA 0.668 63.597 63.100 -0.285 0.000 0.760 597 P CB 0.118 31.637 31.700 -0.302 0.000 0.783 598 H N 0.734 119.792 119.070 -0.020 0.000 3.641 598 H HA -0.144 4.412 4.556 0.000 0.000 0.193 598 H C 0.620 175.925 175.328 -0.038 0.000 1.013 598 H CA 0.753 56.783 56.048 -0.030 0.000 1.212 598 H CB -1.399 28.348 29.762 -0.024 0.000 1.089 598 H HN 0.517 nan 8.280 nan 0.000 0.339 599 Q N 0.939 120.757 119.800 0.031 0.000 2.360 599 Q HA 0.153 4.493 4.340 0.000 0.000 0.202 599 Q C 1.908 177.899 176.000 -0.015 0.000 0.915 599 Q CA 0.159 55.971 55.803 0.015 0.000 0.943 599 Q CB 0.254 29.000 28.738 0.014 0.000 1.064 599 Q HN 0.529 nan 8.270 nan 0.000 0.511 600 K N 0.162 120.538 120.400 -0.040 0.000 2.057 600 K HA -0.058 4.262 4.320 0.000 0.000 0.207 600 K C 2.099 178.622 176.600 -0.129 0.000 1.049 600 K CA 1.270 57.513 56.287 -0.074 0.000 0.931 600 K CB 0.095 32.536 32.500 -0.098 0.000 0.714 600 K HN 0.012 nan 8.250 nan 0.000 0.440 601 S N 1.130 116.745 115.700 -0.142 0.000 2.383 601 S HA -0.192 4.278 4.470 0.000 0.000 0.229 601 S C 1.881 176.437 174.600 -0.073 0.000 1.030 601 S CA 1.507 59.624 58.200 -0.137 0.000 1.002 601 S CB -0.168 62.968 63.200 -0.106 0.000 0.829 601 S HN 0.293 nan 8.310 nan 0.000 0.467 602 E N 1.081 121.258 120.200 -0.039 0.000 2.152 602 E HA -0.069 4.281 4.350 0.000 0.000 0.192 602 E C 2.018 178.617 176.600 -0.001 0.000 0.983 602 E CA 0.826 57.218 56.400 -0.014 0.000 0.818 602 E CB -0.047 29.653 29.700 0.001 0.000 0.758 602 E HN 0.318 nan 8.360 nan 0.000 0.467 603 E N -0.174 120.027 120.200 0.002 0.000 2.072 603 E HA -0.109 4.241 4.350 0.000 0.000 0.191 603 E C 2.195 178.811 176.600 0.027 0.000 0.985 603 E CA 0.897 57.313 56.400 0.027 0.000 0.801 603 E CB -0.242 29.482 29.700 0.040 0.000 0.750 603 E HN 0.186 nan 8.360 nan 0.000 0.452 604 V N 1.795 121.710 119.914 0.001 0.000 2.343 604 V HA -0.260 3.860 4.120 0.000 0.000 0.247 604 V C 2.562 178.658 176.094 0.003 0.000 1.051 604 V CA 1.975 64.278 62.300 0.005 0.000 1.036 604 V CB -0.450 31.340 31.823 -0.055 0.000 0.654 604 V HN 0.223 nan 8.190 nan 0.000 0.451 605 K N -0.012 120.381 120.400 -0.011 0.000 2.057 605 K HA -0.235 4.085 4.320 0.000 0.000 0.207 605 K C 2.387 178.991 176.600 0.006 0.000 1.049 605 K CA 1.447 57.730 56.287 -0.006 0.000 0.931 605 K CB -0.159 32.334 32.500 -0.012 0.000 0.714 605 K HN 0.183 nan 8.250 nan 0.000 0.440 606 K N 1.110 121.518 120.400 0.014 0.000 2.057 606 K HA -0.124 4.196 4.320 0.000 0.000 0.207 606 K C 2.096 178.711 176.600 0.025 0.000 1.049 606 K CA 1.335 57.635 56.287 0.022 0.000 0.931 606 K CB -0.306 32.212 32.500 0.030 0.000 0.714 606 K HN 0.244 nan 8.250 nan 0.000 0.440 607 L N 0.787 122.029 121.223 0.031 0.000 2.131 607 L HA -0.190 4.150 4.340 0.000 0.000 0.210 607 L C 2.402 179.286 176.870 0.024 0.000 1.092 607 L CA 1.204 56.064 54.840 0.033 0.000 0.759 607 L CB -0.301 41.784 42.059 0.044 0.000 0.903 607 L HN 0.251 nan 8.230 nan 0.000 0.435 608 Q N -0.486 119.325 119.800 0.018 0.000 2.500 608 Q HA -0.104 4.236 4.340 0.000 0.000 0.213 608 Q C 2.297 178.304 176.000 0.010 0.000 0.974 608 Q CA 0.825 56.635 55.803 0.012 0.000 0.918 608 Q CB -0.097 28.645 28.738 0.007 0.000 0.980 608 Q HN 0.546 nan 8.270 nan 0.000 0.505 609 A N 1.136 123.963 122.820 0.012 0.000 1.972 609 A HA -0.182 4.138 4.320 0.000 0.000 0.219 609 A C 1.761 179.351 177.584 0.011 0.000 1.169 609 A CA 1.402 53.445 52.037 0.010 0.000 0.635 609 A CB 0.063 19.070 19.000 0.012 0.000 0.810 609 A HN 0.155 nan 8.150 nan 0.000 0.446 610 K N -1.329 119.079 120.400 0.013 0.000 2.425 610 K HA 0.160 4.480 4.320 0.000 0.000 0.201 610 K C -0.462 176.145 176.600 0.013 0.000 1.128 610 K CA 0.077 56.372 56.287 0.013 0.000 1.000 610 K CB 0.686 33.195 32.500 0.015 0.000 0.961 610 K HN 0.266 nan 8.250 nan 0.000 0.555 611 E N 0.919 121.128 120.200 0.014 0.000 2.277 611 E HA 0.250 4.600 4.350 0.000 0.000 0.266 611 E C -0.906 175.700 176.600 0.010 0.000 0.901 611 E CA -0.796 55.612 56.400 0.013 0.000 0.782 611 E CB 2.605 32.316 29.700 0.018 0.000 1.228 611 E HN -0.242 nan 8.360 nan 0.000 0.424 612 V N 2.122 122.040 119.914 0.008 0.000 2.368 612 V HA 0.170 4.290 4.120 0.000 0.000 0.266 612 V C -0.024 176.073 176.094 0.004 0.000 1.045 612 V CA -0.579 61.724 62.300 0.005 0.000 0.899 612 V CB 0.988 32.812 31.823 0.002 0.000 1.006 612 V HN 0.335 nan 8.190 nan 0.000 0.470 613 V N 4.807 124.726 119.914 0.009 0.000 2.370 613 V HA 0.677 4.797 4.120 0.000 0.000 0.283 613 V C 0.531 176.633 176.094 0.013 0.000 1.023 613 V CA -0.543 61.765 62.300 0.014 0.000 0.857 613 V CB 1.599 33.442 31.823 0.034 0.000 0.985 613 V HN 0.914 nan 8.190 nan 0.000 0.443 614 A N 5.322 128.133 122.820 -0.015 0.000 2.274 614 A HA 0.729 5.049 4.320 0.000 0.000 0.309 614 A C -0.930 176.633 177.584 -0.035 0.000 1.226 614 A CA -0.299 51.718 52.037 -0.032 0.000 0.853 614 A CB 0.275 19.220 19.000 -0.093 0.000 1.146 614 A HN 0.758 nan 8.150 nan 0.000 0.518 615 F N 3.777 123.653 119.950 -0.123 0.000 2.427 615 F HA 0.566 5.093 4.527 -0.000 0.000 0.346 615 F C -0.571 175.143 175.800 -0.144 0.000 1.120 615 F CA -0.535 57.388 58.000 -0.128 0.000 1.033 615 F CB 1.558 40.516 39.000 -0.069 0.000 1.126 615 F HN 0.299 nan 8.300 nan 0.000 0.462 616 V N 6.602 126.048 119.914 -0.779 0.000 2.357 616 V HA 0.810 4.930 4.120 0.000 0.000 0.284 616 V C 0.255 176.007 176.094 -0.570 0.000 1.018 616 V CA -0.101 61.882 62.300 -0.528 0.000 0.841 616 V CB 0.522 31.994 31.823 -0.584 0.000 0.991 616 V HN 1.015 nan 8.190 nan 0.000 0.437 617 G N 3.091 111.762 108.800 -0.216 0.000 2.911 617 G HA2 0.491 4.451 3.960 0.000 0.000 0.299 617 G HA3 0.491 4.451 3.960 0.000 0.000 0.299 617 G C -0.066 174.861 174.900 0.044 0.000 1.283 617 G CA 0.166 45.235 45.100 -0.052 0.000 0.805 617 G HN 0.589 nan 8.290 nan 0.000 0.548 618 D N -2.011 118.437 120.400 0.080 0.000 2.333 618 D HA 0.246 4.886 4.640 0.000 0.000 0.208 618 D C 1.722 178.060 176.300 0.063 0.000 0.984 618 D CA 1.228 55.264 54.000 0.059 0.000 0.873 618 D CB 0.003 40.831 40.800 0.048 0.000 0.935 618 D HN 1.597 nan 8.370 nan 0.000 0.521 619 G N 0.064 108.917 108.800 0.089 0.000 2.179 619 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 619 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 619 G C 0.813 175.745 174.900 0.052 0.000 0.977 619 G CA 0.581 45.724 45.100 0.071 0.000 0.641 619 G HN 0.357 nan 8.290 nan 0.000 0.533 620 I N -0.229 120.372 120.570 0.052 0.000 3.366 620 I HA 0.162 4.332 4.170 0.000 0.000 0.267 620 I C 1.892 178.034 176.117 0.041 0.000 1.149 620 I CA 1.394 62.717 61.300 0.039 0.000 1.436 620 I CB -1.048 36.971 38.000 0.031 0.000 1.379 620 I HN 0.149 nan 8.210 nan 0.000 0.460 621 N N 1.199 119.928 118.700 0.049 0.000 2.353 621 N HA -0.050 4.690 4.740 0.000 0.000 0.185 621 N C -0.396 175.147 175.510 0.054 0.000 1.098 621 N CA 0.380 53.458 53.050 0.045 0.000 0.872 621 N CB 0.253 38.763 38.487 0.038 0.000 0.970 621 N HN 0.390 nan 8.380 nan 0.000 0.467 622 D N -1.054 119.391 120.400 0.076 0.000 2.837 622 D HA 0.277 4.917 4.640 0.000 0.000 0.340 622 D C 0.835 177.151 176.300 0.026 0.000 1.451 622 D CA -0.497 53.546 54.000 0.072 0.000 0.798 622 D CB -0.278 40.650 40.800 0.213 0.000 1.169 622 D HN 0.011 nan 8.370 nan 0.000 0.449 623 A N 1.140 123.972 122.820 0.019 0.000 1.933 623 A HA -0.017 4.303 4.320 0.000 0.000 0.218 623 A C -0.230 177.325 177.584 -0.049 0.000 1.175 623 A CA 1.180 53.218 52.037 0.001 0.000 0.628 623 A CB -1.213 17.793 19.000 0.010 0.000 0.814 623 A HN 0.275 nan 8.150 nan 0.000 0.444 624 P HA -0.120 nan 4.420 nan 0.000 0.215 624 P C 1.756 178.947 177.300 -0.181 0.000 1.153 624 P CA 1.892 64.937 63.100 -0.092 0.000 0.853 624 P CB -0.100 31.562 31.700 -0.063 0.000 0.788 625 A N -0.612 122.011 122.820 -0.329 0.000 1.902 625 A HA -0.162 4.158 4.320 0.000 0.000 0.217 625 A C 2.207 179.457 177.584 -0.557 0.000 1.181 625 A CA 1.417 53.059 52.037 -0.659 0.000 0.623 625 A CB -1.673 16.487 19.000 -1.399 0.000 0.818 625 A HN 0.101 nan 8.150 nan 0.000 0.443 626 L N -0.730 120.311 121.223 -0.304 0.000 2.042 626 L HA -0.230 4.110 4.340 0.000 0.000 0.210 626 L C 3.090 179.940 176.870 -0.035 0.000 1.076 626 L CA 1.188 56.020 54.840 -0.013 0.000 0.749 626 L CB -0.564 41.548 42.059 0.089 0.000 0.893 626 L HN 0.441 nan 8.230 nan 0.000 0.432 627 A N -0.506 122.277 122.820 -0.063 0.000 1.898 627 A HA -0.269 4.051 4.320 0.000 0.000 0.216 627 A C 2.220 179.773 177.584 -0.052 0.000 1.181 627 A CA 1.788 53.799 52.037 -0.044 0.000 0.620 627 A CB -0.512 18.463 19.000 -0.043 0.000 0.819 627 A HN 0.402 nan 8.150 nan 0.000 0.442 628 Q N 0.494 120.242 119.800 -0.086 0.000 2.084 628 Q HA 0.093 4.433 4.340 0.000 0.000 0.202 628 Q C 1.105 177.074 176.000 -0.051 0.000 0.978 628 Q CA 1.131 56.889 55.803 -0.075 0.000 0.844 628 Q CB -0.795 27.879 28.738 -0.106 0.000 0.898 628 Q HN 0.605 nan 8.270 nan 0.000 0.426 629 A N 0.906 123.697 122.820 -0.050 0.000 2.507 629 A HA -0.071 4.249 4.320 0.000 0.000 0.235 629 A C 0.666 178.254 177.584 0.006 0.000 1.070 629 A CA 0.438 52.476 52.037 0.003 0.000 0.768 629 A CB -0.050 18.993 19.000 0.071 0.000 1.011 629 A HN 0.516 nan 8.150 nan 0.000 0.502 630 D N -0.546 119.860 120.400 0.010 0.000 2.149 630 D HA -0.103 4.537 4.640 0.000 0.000 0.198 630 D C 0.133 176.437 176.300 0.007 0.000 0.990 630 D CA 1.603 55.606 54.000 0.005 0.000 0.839 630 D CB 0.024 40.826 40.800 0.004 0.000 0.948 630 D HN 0.317 nan 8.370 nan 0.000 0.460 631 L N 0.208 121.439 121.223 0.013 0.000 2.404 631 L HA 0.475 4.815 4.340 0.000 0.000 0.272 631 L C -0.441 176.448 176.870 0.031 0.000 0.980 631 L CA -0.454 54.393 54.840 0.012 0.000 0.836 631 L CB 2.077 44.134 42.059 -0.003 0.000 1.238 631 L HN -0.164 nan 8.230 nan 0.000 0.408 632 G N 6.057 114.881 108.800 0.039 0.000 2.319 632 G HA2 0.608 4.568 3.960 0.000 0.000 0.308 632 G HA3 0.608 4.568 3.960 0.000 0.000 0.308 632 G C -0.795 174.134 174.900 0.048 0.000 1.117 632 G CA -0.350 44.795 45.100 0.076 0.000 0.903 632 G HN 0.560 nan 8.290 nan 0.000 0.436 633 I N 2.123 122.715 120.570 0.037 0.000 2.389 633 I HA 0.451 4.621 4.170 0.000 0.000 0.288 633 I C 0.475 176.600 176.117 0.014 0.000 0.999 633 I CA -0.789 60.513 61.300 0.003 0.000 1.129 633 I CB 2.036 40.008 38.000 -0.047 0.000 1.288 633 I HN 0.522 nan 8.210 nan 0.000 0.444 634 A N 6.548 129.384 122.820 0.028 0.000 2.309 634 A HA 0.756 5.076 4.320 0.000 0.000 0.298 634 A C -0.457 177.142 177.584 0.026 0.000 1.165 634 A CA -0.407 51.650 52.037 0.034 0.000 0.821 634 A CB 0.997 20.021 19.000 0.040 0.000 1.102 634 A HN 0.473 nan 8.150 nan 0.000 0.500 635 V N 1.335 121.266 119.914 0.029 0.000 2.581 635 V HA 0.671 4.791 4.120 0.000 0.000 0.303 635 V C 1.038 177.148 176.094 0.026 0.000 1.041 635 V CA 0.642 62.961 62.300 0.032 0.000 0.907 635 V CB 1.336 33.187 31.823 0.048 0.000 0.994 635 V HN 1.960 nan 8.190 nan 0.000 0.442 636 G N 3.612 112.425 108.800 0.021 0.000 2.256 636 G HA2 -0.250 3.710 3.960 0.000 0.000 0.272 636 G HA3 -0.250 3.710 3.960 0.000 0.000 0.272 636 G C 0.923 175.832 174.900 0.015 0.000 1.076 636 G CA 0.704 45.813 45.100 0.016 0.000 0.882 636 G HN 1.231 nan 8.290 nan 0.000 0.497 637 S N -0.633 115.077 115.700 0.016 0.000 2.423 637 S HA 0.385 4.855 4.470 0.000 0.000 0.231 637 S C 2.172 176.779 174.600 0.012 0.000 1.014 637 S CA 1.297 59.506 58.200 0.015 0.000 0.965 637 S CB -0.048 63.161 63.200 0.015 0.000 0.785 637 S HN 2.600 nan 8.310 nan 0.000 0.495 638 G N 1.010 109.816 108.800 0.010 0.000 2.693 638 G HA2 -0.254 3.706 3.960 0.000 0.000 0.226 638 G HA3 -0.254 3.706 3.960 0.000 0.000 0.226 638 G C 0.587 175.491 174.900 0.008 0.000 1.354 638 G CA 0.414 45.518 45.100 0.008 0.000 0.873 638 G HN 1.263 nan 8.290 nan 0.000 0.562 639 S N -0.834 114.870 115.700 0.006 0.000 2.522 639 S HA 0.159 4.629 4.470 0.000 0.000 0.227 639 S C 0.603 175.207 174.600 0.006 0.000 0.986 639 S CA 1.472 59.676 58.200 0.006 0.000 0.929 639 S CB 0.243 63.446 63.200 0.005 0.000 0.769 639 S HN 0.841 nan 8.310 nan 0.000 0.529 640 D N 1.951 122.355 120.400 0.007 0.000 2.280 640 D HA 0.286 4.926 4.640 0.000 0.000 0.236 640 D C 0.473 176.778 176.300 0.008 0.000 1.082 640 D CA -0.327 53.677 54.000 0.007 0.000 0.834 640 D CB 2.011 42.815 40.800 0.007 0.000 1.100 640 D HN 0.190 nan 8.370 nan 0.000 0.486 641 V N 1.834 121.753 119.914 0.008 0.000 3.214 641 V HA 0.378 4.498 4.120 0.000 0.000 0.330 641 V C 1.571 177.671 176.094 0.010 0.000 1.403 641 V CA 0.372 62.678 62.300 0.010 0.000 1.143 641 V CB 0.090 31.919 31.823 0.010 0.000 1.098 641 V HN 0.483 nan 8.190 nan 0.000 0.463 642 A N 1.773 124.598 122.820 0.009 0.000 1.902 642 A HA -0.066 4.254 4.320 0.000 0.000 0.217 642 A C 2.181 179.770 177.584 0.009 0.000 1.181 642 A CA 2.664 54.706 52.037 0.008 0.000 0.623 642 A CB -0.497 18.507 19.000 0.007 0.000 0.818 642 A HN 1.301 nan 8.150 nan 0.000 0.443 643 V N -2.953 116.968 119.914 0.011 0.000 3.307 643 V HA 0.173 4.293 4.120 0.000 0.000 0.253 643 V C 0.347 176.451 176.094 0.015 0.000 1.149 643 V CA 0.306 62.614 62.300 0.012 0.000 1.112 643 V CB -0.716 31.114 31.823 0.012 0.000 0.777 643 V HN 0.320 nan 8.190 nan 0.000 0.464 644 E N 2.387 122.598 120.200 0.017 0.000 2.366 644 E HA 0.386 4.736 4.350 0.000 0.000 0.266 644 E C 0.280 176.894 176.600 0.022 0.000 1.015 644 E CA 0.265 56.679 56.400 0.022 0.000 0.906 644 E CB 0.899 30.613 29.700 0.023 0.000 0.979 644 E HN 0.517 nan 8.360 nan 0.000 0.443 645 S N 1.324 117.040 115.700 0.027 0.000 2.669 645 S HA 0.829 5.299 4.470 0.000 0.000 0.270 645 S C 0.217 174.836 174.600 0.033 0.000 1.225 645 S CA -0.064 58.151 58.200 0.025 0.000 0.991 645 S CB 1.349 64.564 63.200 0.023 0.000 0.987 645 S HN 0.755 nan 8.310 nan 0.000 0.552 646 G N 0.511 109.328 108.800 0.028 0.000 2.362 646 G HA2 0.001 3.961 3.960 0.000 0.000 0.656 646 G HA3 0.001 3.961 3.960 0.000 0.000 0.656 646 G C -0.490 174.423 174.900 0.021 0.000 1.376 646 G CA -0.631 44.488 45.100 0.033 0.000 0.971 646 G HN 0.548 nan 8.290 nan 0.000 0.636 647 D N -0.633 119.778 120.400 0.019 0.000 2.194 647 D HA 0.059 4.699 4.640 0.000 0.000 0.204 647 D C 1.155 177.462 176.300 0.010 0.000 0.964 647 D CA 1.291 55.298 54.000 0.012 0.000 0.846 647 D CB 0.591 41.397 40.800 0.010 0.000 0.962 647 D HN 0.394 nan 8.370 nan 0.000 0.490 648 I N 0.858 121.435 120.570 0.012 0.000 2.533 648 I HA 0.200 4.370 4.170 0.000 0.000 0.290 648 I C -0.872 175.253 176.117 0.013 0.000 1.056 648 I CA -0.772 60.533 61.300 0.009 0.000 1.057 648 I CB 3.128 41.130 38.000 0.004 0.000 1.240 648 I HN -0.396 nan 8.210 nan 0.000 0.423 649 V N 6.837 126.759 119.914 0.013 0.000 2.487 649 V HA 0.455 4.575 4.120 0.000 0.000 0.298 649 V C -0.229 175.874 176.094 0.014 0.000 1.028 649 V CA -0.557 61.752 62.300 0.016 0.000 0.860 649 V CB 1.909 33.742 31.823 0.016 0.000 0.991 649 V HN 0.451 nan 8.190 nan 0.000 0.427 650 L N 5.299 126.532 121.223 0.017 0.000 2.282 650 L HA 0.441 4.781 4.340 0.000 0.000 0.288 650 L C 1.045 177.924 176.870 0.016 0.000 1.033 650 L CA -0.640 54.210 54.840 0.017 0.000 0.807 650 L CB 1.471 43.543 42.059 0.022 0.000 1.209 650 L HN 0.490 nan 8.230 nan 0.000 0.423 651 I N 1.283 121.860 120.570 0.013 0.000 2.179 651 I HA -0.105 4.065 4.170 0.000 0.000 0.242 651 I C 1.559 177.683 176.117 0.011 0.000 1.088 651 I CA 1.302 62.609 61.300 0.011 0.000 1.357 651 I CB -0.760 37.246 38.000 0.009 0.000 1.051 651 I HN 0.664 nan 8.210 nan 0.000 0.409 652 R N 1.240 121.746 120.500 0.011 0.000 2.577 652 R HA 0.077 4.417 4.340 0.000 0.000 0.269 652 R C 0.729 177.035 176.300 0.011 0.000 1.084 652 R CA -0.500 55.605 56.100 0.009 0.000 1.163 652 R CB 0.663 30.967 30.300 0.008 0.000 1.100 652 R HN 0.130 nan 8.270 nan 0.000 0.547 653 D N 0.224 120.627 120.400 0.006 0.000 2.323 653 D HA -0.083 4.557 4.640 0.000 0.000 0.209 653 D C -0.044 176.256 176.300 0.000 0.000 0.973 653 D CA 0.833 54.835 54.000 0.003 0.000 0.874 653 D CB -0.008 40.790 40.800 -0.003 0.000 0.930 653 D HN 0.401 nan 8.370 nan 0.000 0.521 654 D N 1.031 121.431 120.400 0.001 0.000 2.389 654 D HA -0.039 4.601 4.640 0.000 0.000 0.263 654 D C 1.414 177.718 176.300 0.007 0.000 1.255 654 D CA 0.014 54.012 54.000 -0.003 0.000 0.914 654 D CB 0.715 41.514 40.800 -0.001 0.000 1.116 654 D HN 0.075 nan 8.370 nan 0.000 0.502 655 L N 3.845 125.064 121.223 -0.008 0.000 2.362 655 L HA -0.081 4.259 4.340 0.000 0.000 0.219 655 L C 2.323 179.219 176.870 0.043 0.000 1.134 655 L CA 0.591 55.440 54.840 0.016 0.000 0.807 655 L CB -0.099 41.904 42.059 -0.093 0.000 0.927 655 L HN 0.307 nan 8.230 nan 0.000 0.447 656 R N -0.193 120.317 120.500 0.016 0.000 2.285 656 R HA -0.121 4.219 4.340 0.000 0.000 0.213 656 R C 1.372 177.692 176.300 0.034 0.000 1.068 656 R CA 0.771 56.885 56.100 0.025 0.000 1.004 656 R CB -0.229 30.076 30.300 0.008 0.000 0.873 656 R HN 0.318 nan 8.270 nan 0.000 0.467 657 D N -0.037 120.383 120.400 0.034 0.000 2.219 657 D HA -0.091 4.549 4.640 0.000 0.000 0.205 657 D C 1.782 178.106 176.300 0.040 0.000 0.970 657 D CA 0.747 54.766 54.000 0.031 0.000 0.851 657 D CB 0.028 40.843 40.800 0.025 0.000 0.943 657 D HN -0.014 nan 8.370 nan 0.000 0.488 658 V N 0.476 120.430 119.914 0.067 0.000 2.295 658 V HA -0.213 3.907 4.120 0.000 0.000 0.246 658 V C 2.589 178.714 176.094 0.052 0.000 1.049 658 V CA 1.064 63.404 62.300 0.067 0.000 1.024 658 V CB -0.449 31.457 31.823 0.139 0.000 0.648 658 V HN 0.082 nan 8.190 nan 0.000 0.447 659 V N 0.377 120.331 119.914 0.067 0.000 2.343 659 V HA -0.267 3.853 4.120 0.000 0.000 0.247 659 V C 2.714 178.825 176.094 0.029 0.000 1.051 659 V CA 2.051 64.380 62.300 0.049 0.000 1.036 659 V CB -1.209 30.644 31.823 0.050 0.000 0.654 659 V HN 0.562 nan 8.190 nan 0.000 0.451 660 A N 0.004 122.840 122.820 0.026 0.000 1.902 660 A HA -0.118 4.202 4.320 0.000 0.000 0.217 660 A C 2.440 180.033 177.584 0.014 0.000 1.181 660 A CA 2.110 54.158 52.037 0.018 0.000 0.623 660 A CB -0.786 18.223 19.000 0.016 0.000 0.818 660 A HN 0.575 nan 8.150 nan 0.000 0.443 661 A N 0.011 122.840 122.820 0.014 0.000 1.877 661 A HA -0.110 4.210 4.320 0.000 0.000 0.216 661 A C 2.120 179.707 177.584 0.006 0.000 1.186 661 A CA 1.641 53.683 52.037 0.009 0.000 0.620 661 A CB -0.624 18.380 19.000 0.007 0.000 0.822 661 A HN 0.506 nan 8.150 nan 0.000 0.443 662 I N -0.765 119.808 120.570 0.006 0.000 2.252 662 I HA -0.281 3.889 4.170 0.000 0.000 0.245 662 I C 2.736 178.857 176.117 0.006 0.000 1.102 662 I CA 1.367 62.669 61.300 0.003 0.000 1.385 662 I CB -0.430 37.571 38.000 0.001 0.000 1.064 662 I HN 0.410 nan 8.210 nan 0.000 0.414 663 Q N 0.197 120.002 119.800 0.010 0.000 2.170 663 Q HA -0.228 4.112 4.340 0.000 0.000 0.203 663 Q C 2.261 178.265 176.000 0.007 0.000 0.976 663 Q CA 1.349 57.157 55.803 0.009 0.000 0.858 663 Q CB -0.164 28.580 28.738 0.011 0.000 0.907 663 Q HN 0.400 nan 8.270 nan 0.000 0.433 664 L N 0.444 121.671 121.223 0.007 0.000 2.093 664 L HA -0.152 4.188 4.340 0.000 0.000 0.208 664 L C 2.333 179.205 176.870 0.004 0.000 1.085 664 L CA 2.015 56.858 54.840 0.006 0.000 0.755 664 L CB -0.579 41.483 42.059 0.006 0.000 0.904 664 L HN 0.189 nan 8.230 nan 0.000 0.435 665 S N -0.733 114.969 115.700 0.004 0.000 2.368 665 S HA -0.209 4.261 4.470 0.000 0.000 0.224 665 S C 2.161 176.762 174.600 0.003 0.000 1.029 665 S CA 0.981 59.183 58.200 0.003 0.000 0.988 665 S CB -0.585 62.615 63.200 0.001 0.000 0.838 665 S HN 0.508 nan 8.310 nan 0.000 0.462 666 R N 1.376 121.879 120.500 0.004 0.000 2.070 666 R HA -0.030 4.310 4.340 0.000 0.000 0.233 666 R C 2.669 178.972 176.300 0.004 0.000 1.137 666 R CA 1.732 57.834 56.100 0.004 0.000 0.945 666 R CB -0.386 29.916 30.300 0.005 0.000 0.845 666 R HN 0.532 nan 8.270 nan 0.000 0.430 667 K N 0.081 120.483 120.400 0.004 0.000 2.097 667 K HA -0.121 4.199 4.320 0.000 0.000 0.206 667 K C 1.723 178.325 176.600 0.003 0.000 1.049 667 K CA 1.807 58.097 56.287 0.004 0.000 0.933 667 K CB 0.063 32.566 32.500 0.004 0.000 0.717 667 K HN 0.115 nan 8.250 nan 0.000 0.442 668 T N 1.112 115.668 114.554 0.003 0.000 2.812 668 T HA -0.055 4.295 4.350 0.000 0.000 0.264 668 T C 1.638 176.339 174.700 0.003 0.000 1.042 668 T CA 0.984 63.086 62.100 0.003 0.000 1.140 668 T CB 0.012 68.882 68.868 0.003 0.000 0.870 668 T HN 0.162 nan 8.240 nan 0.000 0.445 669 M N 1.967 121.569 119.600 0.003 0.000 2.562 669 M HA 0.173 4.653 4.480 0.000 0.000 0.257 669 M C 1.425 177.726 176.300 0.002 0.000 1.099 669 M CA 0.321 55.622 55.300 0.002 0.000 1.099 669 M CB -1.227 31.375 32.600 0.002 0.000 1.427 669 M HN 0.265 nan 8.290 nan 0.000 0.489 670 S N 0.000 115.702 115.700 0.003 0.000 2.498 670 S HA 0.000 4.470 4.470 0.000 0.000 0.327 670 S CA 0.000 58.202 58.200 0.003 0.000 1.107 670 S CB 0.000 63.202 63.200 0.003 0.000 0.593 670 S HN 0.000 nan 8.310 nan 0.000 0.517