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 1mv5_1_D DATA FIRST_RESID 3342 DATA SEQUENCE MLSARHVDFA YDDSEQILRD ISFEAQPNSI IAFAGPSGGG KSTIFSLLER DATA SEQUENCE FYQPTAGEIT IDGQPIDNIS LENWRSQIGF VSQDSAIMAG TIRENLTYGL DATA SEQUENCE EGDYTDEDLW QVLDLAFARS FVENMPDQLN TEVGERGVKI SGGQRQRLAI DATA SEQUENCE ARAFLRNPKI LMLDEATASL DSESESMVQK ALDSLMKGRT TLVIAHRLST DATA SEQUENCE IVDADKIYFI EKGQITGSGK HNELVATHPL YAKYVSEQLT V 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 3342 M HA 0.000 nan 4.480 nan 0.000 0.227 3342 M C 0.000 176.306 176.300 0.009 0.000 1.140 3342 M CA 0.000 55.308 55.300 0.013 0.000 0.988 3342 M CB 0.000 32.610 32.600 0.017 0.000 1.302 3343 L N 4.476 125.718 121.223 0.030 0.000 2.255 3343 L HA 0.686 5.026 4.340 -0.000 0.000 0.289 3343 L C -0.950 175.937 176.870 0.028 0.000 1.046 3343 L CA 0.396 55.254 54.840 0.030 0.000 0.816 3343 L CB 1.058 43.158 42.059 0.068 0.000 1.197 3343 L HN 0.619 nan 8.230 nan 0.000 0.427 3344 S N 3.680 119.343 115.700 -0.062 0.000 2.502 3344 S HA 0.825 5.295 4.470 -0.000 0.000 0.304 3344 S C -0.094 174.312 174.600 -0.324 0.000 1.097 3344 S CA -0.426 57.688 58.200 -0.143 0.000 1.045 3344 S CB 1.837 64.990 63.200 -0.078 0.000 1.019 3344 S HN 0.824 nan 8.310 nan 0.000 0.481 3345 A N 3.094 125.529 122.820 -0.642 0.000 3.173 3345 A HA 0.426 4.746 4.320 -0.000 0.000 0.304 3345 A C 0.223 177.592 177.584 -0.358 0.000 1.318 3345 A CA -0.886 50.729 52.037 -0.704 0.000 1.069 3345 A CB -0.335 17.759 19.000 -1.510 0.000 1.147 3345 A HN 0.788 nan 8.150 nan 0.000 0.547 3346 R N 2.180 122.560 120.500 -0.199 0.000 2.474 3346 R HA 0.201 4.541 4.340 -0.000 0.000 0.339 3346 R C -0.670 175.638 176.300 0.014 0.000 1.033 3346 R CA -0.162 55.877 56.100 -0.102 0.000 0.997 3346 R CB -0.497 29.701 30.300 -0.170 0.000 0.963 3346 R HN 0.647 nan 8.270 nan 0.000 0.438 3347 H N -0.966 118.057 119.070 -0.079 0.000 2.939 3347 H HA -0.133 4.423 4.556 -0.000 0.000 0.313 3347 H C -0.974 174.330 175.328 -0.041 0.000 0.949 3347 H CA -0.011 56.012 56.048 -0.041 0.000 1.000 3347 H CB -1.326 28.422 29.762 -0.022 0.000 1.600 3347 H HN 0.276 nan 8.280 nan 0.000 0.344 3348 V N 3.160 123.108 119.914 0.056 0.000 2.384 3348 V HA 0.367 4.486 4.120 -0.000 0.000 0.287 3348 V C 0.496 176.623 176.094 0.054 0.000 1.020 3348 V CA -0.642 61.680 62.300 0.037 0.000 0.850 3348 V CB 2.139 33.961 31.823 -0.001 0.000 0.987 3348 V HN 0.520 nan 8.190 nan 0.000 0.436 3349 D N 3.963 124.404 120.400 0.069 0.000 2.375 3349 D HA 0.722 5.362 4.640 -0.000 0.000 0.247 3349 D C -0.988 175.393 176.300 0.135 0.000 1.061 3349 D CA -0.009 54.032 54.000 0.069 0.000 0.834 3349 D CB 2.233 43.053 40.800 0.033 0.000 1.247 3349 D HN 0.413 nan 8.370 nan 0.000 0.489 3350 F N 1.416 121.333 119.950 -0.054 0.000 2.631 3350 F HA 0.738 5.265 4.527 0.000 0.000 0.308 3350 F C -1.723 174.028 175.800 -0.083 0.000 1.097 3350 F CA -0.806 57.140 58.000 -0.090 0.000 0.952 3350 F CB 1.711 40.623 39.000 -0.145 0.000 1.307 3350 F HN 0.396 nan 8.300 nan 0.000 0.450 3351 A N 4.218 126.246 122.820 -1.321 0.000 2.509 3351 A HA 0.459 4.779 4.320 -0.000 0.000 0.282 3351 A C -1.358 175.597 177.584 -1.047 0.000 1.054 3351 A CA -0.528 50.975 52.037 -0.889 0.000 0.820 3351 A CB -0.176 18.602 19.000 -0.370 0.000 1.333 3351 A HN 0.797 nan 8.150 nan 0.000 0.409 3352 Y N 0.766 120.525 120.300 -0.902 0.000 2.145 3352 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 3352 Y C 2.141 177.905 175.900 -0.227 0.000 1.145 3352 Y CA 2.166 60.000 58.100 -0.444 0.000 1.148 3352 Y CB 0.174 38.529 38.460 -0.175 0.000 0.981 3352 Y HN 0.754 nan 8.280 nan 0.000 0.507 3353 D N -1.985 118.402 120.400 -0.022 0.000 2.290 3353 D HA -0.080 4.560 4.640 -0.000 0.000 0.224 3353 D C 0.753 177.020 176.300 -0.054 0.000 0.967 3353 D CA 1.711 55.695 54.000 -0.026 0.000 0.893 3353 D CB 0.421 41.204 40.800 -0.029 0.000 1.037 3353 D HN 0.305 nan 8.370 nan 0.000 0.477 3354 D N -1.534 118.816 120.400 -0.083 0.000 3.683 3354 D HA -0.150 4.490 4.640 -0.000 0.000 0.134 3354 D C 0.687 176.954 176.300 -0.055 0.000 0.579 3354 D CA 1.337 55.293 54.000 -0.073 0.000 0.757 3354 D CB -1.443 39.329 40.800 -0.047 0.000 1.395 3354 D HN 0.214 nan 8.370 nan 0.000 0.329 3355 S N -0.809 114.863 115.700 -0.048 0.000 2.559 3355 S HA 0.332 4.802 4.470 -0.000 0.000 0.226 3355 S C 0.496 175.073 174.600 -0.037 0.000 1.030 3355 S CA -0.264 57.914 58.200 -0.037 0.000 0.956 3355 S CB 0.744 63.927 63.200 -0.028 0.000 0.900 3355 S HN 0.232 nan 8.310 nan 0.000 0.510 3356 E N 1.737 121.910 120.200 -0.046 0.000 2.325 3356 E HA 0.194 4.544 4.350 -0.000 0.000 0.248 3356 E C -1.271 175.297 176.600 -0.053 0.000 0.912 3356 E CA -0.191 56.185 56.400 -0.039 0.000 0.782 3356 E CB 1.310 30.991 29.700 -0.031 0.000 1.264 3356 E HN 0.375 nan 8.360 nan 0.000 0.417 3357 Q N 5.436 125.206 119.800 -0.050 0.000 2.513 3357 Q HA 0.089 4.429 4.340 -0.000 0.000 0.227 3357 Q C 0.777 176.759 176.000 -0.030 0.000 1.257 3357 Q CA -0.043 55.724 55.803 -0.060 0.000 0.915 3357 Q CB 0.163 28.874 28.738 -0.046 0.000 1.507 3357 Q HN 0.753 nan 8.270 nan 0.000 0.543 3358 I N 2.613 123.169 120.570 -0.022 0.000 2.118 3358 I HA -0.284 3.886 4.170 -0.000 0.000 0.241 3358 I C 0.526 176.680 176.117 0.062 0.000 1.070 3358 I CA 1.269 62.599 61.300 0.052 0.000 1.327 3358 I CB -0.029 38.063 38.000 0.153 0.000 1.034 3358 I HN 0.512 nan 8.210 nan 0.000 0.405 3359 L N 0.780 122.050 121.223 0.079 0.000 2.341 3359 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 3359 L C -0.304 176.590 176.870 0.039 0.000 1.005 3359 L CA -0.473 54.410 54.840 0.072 0.000 0.818 3359 L CB 1.736 43.864 42.059 0.114 0.000 1.259 3359 L HN 0.043 nan 8.230 nan 0.000 0.418 3360 R N 2.292 122.801 120.500 0.016 0.000 2.439 3360 R HA 0.188 4.528 4.340 -0.000 0.000 0.310 3360 R C -0.993 175.296 176.300 -0.017 0.000 0.955 3360 R CA -0.819 55.278 56.100 -0.004 0.000 0.853 3360 R CB 1.451 31.742 30.300 -0.015 0.000 1.171 3360 R HN 0.637 nan 8.270 nan 0.000 0.449 3361 D N 3.392 123.771 120.400 -0.035 0.000 3.218 3361 D HA -0.210 4.430 4.640 -0.000 0.000 0.213 3361 D C -0.880 175.374 176.300 -0.077 0.000 1.192 3361 D CA 0.951 54.889 54.000 -0.103 0.000 0.940 3361 D CB -0.083 40.605 40.800 -0.187 0.000 0.841 3361 D HN 0.475 nan 8.370 nan 0.000 0.391 3362 I N 1.862 122.425 120.570 -0.012 0.000 2.377 3362 I HA 0.253 4.423 4.170 -0.000 0.000 0.293 3362 I C 0.261 176.414 176.117 0.062 0.000 0.987 3362 I CA -0.580 60.754 61.300 0.057 0.000 1.185 3362 I CB 1.805 39.873 38.000 0.113 0.000 1.341 3362 I HN 0.303 nan 8.210 nan 0.000 0.455 3363 S N 6.371 122.145 115.700 0.122 0.000 2.736 3363 S HA 0.679 5.149 4.470 -0.000 0.000 0.285 3363 S C -0.829 173.880 174.600 0.182 0.000 1.163 3363 S CA -0.757 57.503 58.200 0.101 0.000 1.025 3363 S CB 0.982 64.322 63.200 0.234 0.000 1.030 3363 S HN 0.484 nan 8.310 nan 0.000 0.486 3364 F N -0.396 119.563 119.950 0.015 0.000 2.620 3364 F HA 0.964 5.491 4.527 -0.000 0.000 0.320 3364 F C -0.760 175.065 175.800 0.042 0.000 1.069 3364 F CA -1.201 56.752 58.000 -0.079 0.000 0.953 3364 F CB 1.229 39.926 39.000 -0.505 0.000 1.322 3364 F HN 0.381 nan 8.300 nan 0.000 0.479 3365 E N 1.285 121.695 120.200 0.349 0.000 2.283 3365 E HA 0.620 4.970 4.350 -0.000 0.000 0.258 3365 E C -1.008 175.746 176.600 0.256 0.000 0.893 3365 E CA -0.731 55.803 56.400 0.223 0.000 0.798 3365 E CB 1.915 31.707 29.700 0.154 0.000 1.242 3365 E HN 0.939 nan 8.360 nan 0.000 0.414 3366 A N 3.279 126.237 122.820 0.230 0.000 2.316 3366 A HA 0.602 4.922 4.320 -0.000 0.000 0.284 3366 A C -0.264 177.383 177.584 0.104 0.000 1.115 3366 A CA -0.301 51.840 52.037 0.173 0.000 0.812 3366 A CB 0.681 19.787 19.000 0.176 0.000 1.064 3366 A HN 0.567 nan 8.150 nan 0.000 0.489 3367 Q N 0.350 120.197 119.800 0.077 0.000 2.544 3367 Q HA 0.404 4.744 4.340 -0.000 0.000 0.291 3367 Q C -2.660 173.362 176.000 0.037 0.000 1.068 3367 Q CA -1.999 53.835 55.803 0.052 0.000 0.785 3367 Q CB 1.760 30.528 28.738 0.050 0.000 1.481 3367 Q HN 0.447 nan 8.270 nan 0.000 0.430 3368 P HA -0.093 nan 4.420 nan 0.000 0.269 3368 P C -0.599 176.714 177.300 0.020 0.000 1.205 3368 P CA 0.425 63.538 63.100 0.022 0.000 0.780 3368 P CB 0.264 31.976 31.700 0.020 0.000 0.858 3369 N N -1.392 117.319 118.700 0.019 0.000 2.651 3369 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 3369 N C 0.154 175.674 175.510 0.017 0.000 1.054 3369 N CA 1.523 54.584 53.050 0.019 0.000 0.765 3369 N CB -1.360 37.140 38.487 0.022 0.000 0.988 3369 N HN 0.592 nan 8.380 nan 0.000 0.543 3370 S N -1.864 113.846 115.700 0.015 0.000 2.790 3370 S HA 0.771 5.241 4.470 -0.000 0.000 0.292 3370 S C -0.448 174.158 174.600 0.010 0.000 1.197 3370 S CA -1.073 57.135 58.200 0.012 0.000 0.851 3370 S CB 1.887 65.094 63.200 0.012 0.000 1.217 3370 S HN 0.055 nan 8.310 nan 0.000 0.526 3371 I N 0.557 121.130 120.570 0.005 0.000 2.607 3371 I HA 0.627 4.797 4.170 -0.000 0.000 0.305 3371 I C -0.961 175.150 176.117 -0.009 0.000 0.995 3371 I CA -0.965 60.335 61.300 -0.000 0.000 1.148 3371 I CB 1.565 39.560 38.000 -0.007 0.000 1.323 3371 I HN 0.549 nan 8.210 nan 0.000 0.461 3372 I N 3.067 123.623 120.570 -0.024 0.000 2.644 3372 I HA 0.530 4.700 4.170 -0.000 0.000 0.291 3372 I C -0.473 175.557 176.117 -0.145 0.000 1.180 3372 I CA -0.175 61.081 61.300 -0.074 0.000 1.040 3372 I CB 2.053 40.010 38.000 -0.072 0.000 1.255 3372 I HN 0.659 nan 8.210 nan 0.000 0.422 3373 A N 4.991 127.701 122.820 -0.182 0.000 2.288 3373 A HA 0.884 5.204 4.320 -0.000 0.000 0.328 3373 A C -0.976 176.407 177.584 -0.335 0.000 1.123 3373 A CA -0.282 51.658 52.037 -0.162 0.000 0.861 3373 A CB 0.770 19.739 19.000 -0.051 0.000 1.272 3373 A HN 0.616 nan 8.150 nan 0.000 0.490 3374 F N 0.389 120.326 119.950 -0.021 0.000 2.566 3374 F HA 0.451 4.978 4.527 -0.000 0.000 0.352 3374 F C 0.825 176.591 175.800 -0.057 0.000 1.534 3374 F CA -0.169 57.803 58.000 -0.048 0.000 1.097 3374 F CB 0.726 39.604 39.000 -0.204 0.000 1.488 3374 F HN 0.710 nan 8.300 nan 0.000 0.562 3375 A N 0.717 123.637 122.820 0.168 0.000 2.386 3375 A HA 0.822 5.142 4.320 -0.000 0.000 0.248 3375 A C 0.575 178.196 177.584 0.062 0.000 1.082 3375 A CA 0.518 52.612 52.037 0.096 0.000 0.789 3375 A CB 0.331 19.417 19.000 0.143 0.000 1.025 3375 A HN 0.798 nan 8.150 nan 0.000 0.490 3376 G N 0.358 108.931 108.800 -0.378 0.000 2.347 3376 G HA2 0.432 4.392 3.960 -0.000 0.000 0.303 3376 G HA3 0.432 4.392 3.960 -0.000 0.000 0.303 3376 G C -3.561 171.049 174.900 -0.484 0.000 1.481 3376 G CA -0.785 44.041 45.100 -0.456 0.000 0.914 3376 G HN 0.568 nan 8.290 nan 0.000 0.638 3377 P HA 0.219 nan 4.420 nan 0.000 0.271 3377 P C 1.197 178.520 177.300 0.037 0.000 1.233 3377 P CA 0.117 63.227 63.100 0.018 0.000 0.789 3377 P CB 0.708 32.418 31.700 0.018 0.000 0.951 3378 S N 1.276 117.032 115.700 0.093 0.000 2.380 3378 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 3378 S C 1.942 176.561 174.600 0.031 0.000 1.043 3378 S CA 1.966 60.206 58.200 0.068 0.000 1.038 3378 S CB -1.199 62.038 63.200 0.062 0.000 0.872 3378 S HN 0.774 nan 8.310 nan 0.000 0.456 3379 G N 0.396 109.205 108.800 0.015 0.000 2.985 3379 G HA2 0.341 4.301 3.960 -0.000 0.000 0.209 3379 G HA3 0.341 4.301 3.960 -0.000 0.000 0.209 3379 G C 1.140 176.036 174.900 -0.007 0.000 1.165 3379 G CA 0.439 45.541 45.100 0.004 0.000 0.776 3379 G HN 0.525 nan 8.290 nan 0.000 0.541 3380 G N 0.929 109.715 108.800 -0.025 0.000 2.628 3380 G HA2 0.212 4.172 3.960 -0.000 0.000 0.217 3380 G HA3 0.212 4.172 3.960 -0.000 0.000 0.217 3380 G C 1.230 176.111 174.900 -0.031 0.000 1.240 3380 G CA 1.312 46.381 45.100 -0.052 0.000 0.792 3380 G HN 1.452 nan 8.290 nan 0.000 0.593 3381 G N -1.540 107.242 108.800 -0.030 0.000 2.407 3381 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.210 3381 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.210 3381 G C 0.849 175.687 174.900 -0.103 0.000 1.015 3381 G CA 0.749 45.840 45.100 -0.016 0.000 0.807 3381 G HN 0.517 nan 8.290 nan 0.000 0.539 3382 K N 0.950 121.263 120.400 -0.146 0.000 1.991 3382 K HA -0.028 4.292 4.320 -0.000 0.000 0.212 3382 K C 2.647 179.043 176.600 -0.340 0.000 1.049 3382 K CA 2.029 58.137 56.287 -0.299 0.000 0.932 3382 K CB -0.302 32.063 32.500 -0.224 0.000 0.717 3382 K HN 0.229 nan 8.250 nan 0.000 0.441 3383 S N 0.243 115.843 115.700 -0.166 0.000 2.400 3383 S HA -0.137 4.333 4.470 -0.000 0.000 0.232 3383 S C 1.904 176.524 174.600 0.034 0.000 1.025 3383 S CA 1.755 59.923 58.200 -0.053 0.000 0.993 3383 S CB -0.464 62.772 63.200 0.060 0.000 0.808 3383 S HN 0.378 nan 8.310 nan 0.000 0.478 3384 T N 2.047 116.605 114.554 0.007 0.000 2.915 3384 T HA 0.089 4.439 4.350 -0.000 0.000 0.269 3384 T C 1.660 176.291 174.700 -0.114 0.000 1.071 3384 T CA 0.784 62.871 62.100 -0.021 0.000 1.132 3384 T CB -0.294 68.584 68.868 0.016 0.000 0.878 3384 T HN 0.307 nan 8.240 nan 0.000 0.479 3385 I N 0.175 120.666 120.570 -0.132 0.000 2.286 3385 I HA -0.030 4.140 4.170 -0.000 0.000 0.245 3385 I C 1.968 178.134 176.117 0.083 0.000 1.104 3385 I CA 1.291 62.523 61.300 -0.113 0.000 1.397 3385 I CB -0.367 37.419 38.000 -0.355 0.000 1.072 3385 I HN 0.219 nan 8.210 nan 0.000 0.417 3386 F N 0.257 120.103 119.950 -0.173 0.000 2.171 3386 F HA -0.223 4.304 4.527 -0.000 0.000 0.300 3386 F C 2.567 178.354 175.800 -0.023 0.000 1.090 3386 F CA 0.716 58.666 58.000 -0.082 0.000 1.293 3386 F CB -0.204 38.786 39.000 -0.017 0.000 1.013 3386 F HN -0.023 nan 8.300 nan 0.000 0.486 3387 S N 0.313 116.165 115.700 0.252 0.000 2.547 3387 S HA -0.057 4.413 4.470 -0.000 0.000 0.235 3387 S C 1.664 176.339 174.600 0.126 0.000 0.980 3387 S CA 0.649 59.055 58.200 0.345 0.000 0.941 3387 S CB -0.171 63.282 63.200 0.422 0.000 0.763 3387 S HN 0.319 nan 8.310 nan 0.000 0.532 3388 L N -0.243 120.947 121.223 -0.054 0.000 2.537 3388 L HA 0.264 4.604 4.340 -0.000 0.000 0.224 3388 L C 1.724 178.503 176.870 -0.151 0.000 1.065 3388 L CA 0.292 55.041 54.840 -0.151 0.000 0.860 3388 L CB -0.171 41.753 42.059 -0.225 0.000 1.086 3388 L HN 0.257 nan 8.230 nan 0.000 0.482 3389 L N 0.087 121.236 121.223 -0.124 0.000 2.217 3389 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 3389 L C 1.165 177.840 176.870 -0.326 0.000 1.107 3389 L CA 1.166 55.905 54.840 -0.169 0.000 0.783 3389 L CB -0.079 41.885 42.059 -0.159 0.000 0.919 3389 L HN 0.295 nan 8.230 nan 0.000 0.442 3390 E N -0.238 119.687 120.200 -0.458 0.000 2.394 3390 E HA 0.100 4.450 4.350 -0.000 0.000 0.191 3390 E C 0.117 176.143 176.600 -0.957 0.000 1.044 3390 E CA -0.238 55.681 56.400 -0.801 0.000 0.939 3390 E CB 0.263 29.331 29.700 -1.053 0.000 1.089 3390 E HN 0.144 nan 8.360 nan 0.000 0.456 3391 R N -0.830 119.340 120.500 -0.550 0.000 3.826 3391 R HA -0.251 4.088 4.340 -0.000 0.000 0.295 3391 R C 0.344 176.510 176.300 -0.224 0.000 1.200 3391 R CA 0.468 56.347 56.100 -0.367 0.000 0.818 3391 R CB -1.716 28.355 30.300 -0.382 0.000 1.216 3391 R HN 0.241 nan 8.270 nan 0.000 0.513 3392 F N -0.868 118.961 119.950 -0.202 0.000 2.161 3392 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 3392 F C 1.071 176.665 175.800 -0.345 0.000 1.089 3392 F CA 1.277 59.141 58.000 -0.228 0.000 1.282 3392 F CB -0.150 38.747 39.000 -0.172 0.000 1.010 3392 F HN 0.026 nan 8.300 nan 0.000 0.485 3393 Y N -1.216 119.106 120.300 0.038 0.000 2.545 3393 Y HA 0.489 5.039 4.550 -0.000 0.000 0.348 3393 Y C -0.173 175.680 175.900 -0.078 0.000 1.002 3393 Y CA -1.503 56.580 58.100 -0.028 0.000 1.039 3393 Y CB 1.181 39.520 38.460 -0.201 0.000 1.271 3393 Y HN -0.329 nan 8.280 nan 0.000 0.467 3394 Q N 2.817 122.734 119.800 0.195 0.000 2.325 3394 Q HA 0.397 4.737 4.340 -0.000 0.000 0.262 3394 Q C -2.257 173.853 176.000 0.183 0.000 0.968 3394 Q CA -2.019 53.853 55.803 0.115 0.000 0.877 3394 Q CB 1.319 30.111 28.738 0.090 0.000 1.253 3394 Q HN 0.466 nan 8.270 nan 0.000 0.448 3395 P HA -0.067 nan 4.420 nan 0.000 0.275 3395 P C 0.398 177.800 177.300 0.171 0.000 1.255 3395 P CA 0.484 63.696 63.100 0.186 0.000 0.843 3395 P CB 0.629 32.370 31.700 0.068 0.000 0.948 3396 T N -2.578 112.056 114.554 0.133 0.000 2.987 3396 T HA 0.463 4.813 4.350 -0.000 0.000 0.248 3396 T C 0.188 174.914 174.700 0.043 0.000 0.997 3396 T CA 0.480 62.617 62.100 0.062 0.000 1.013 3396 T CB 0.372 69.250 68.868 0.016 0.000 1.077 3396 T HN 0.582 nan 8.240 nan 0.000 0.483 3397 A N 0.596 123.446 122.820 0.050 0.000 2.459 3397 A HA 0.737 5.057 4.320 -0.000 0.000 0.296 3397 A C 0.171 177.781 177.584 0.045 0.000 1.039 3397 A CA -0.143 51.919 52.037 0.042 0.000 0.698 3397 A CB 0.866 19.891 19.000 0.042 0.000 1.261 3397 A HN 0.989 nan 8.150 nan 0.000 0.405 3398 G N 1.379 110.196 108.800 0.029 0.000 2.733 3398 G HA2 0.241 4.201 3.960 -0.000 0.000 0.686 3398 G HA3 0.241 4.201 3.960 -0.000 0.000 0.686 3398 G C -0.575 174.313 174.900 -0.020 0.000 1.373 3398 G CA -0.053 45.052 45.100 0.009 0.000 0.838 3398 G HN 1.717 nan 8.290 nan 0.000 0.588 3399 E N -0.077 120.093 120.200 -0.049 0.000 2.221 3399 E HA 0.700 5.050 4.350 -0.000 0.000 0.268 3399 E C -0.218 176.319 176.600 -0.106 0.000 0.933 3399 E CA -1.375 54.985 56.400 -0.067 0.000 0.809 3399 E CB 1.898 31.562 29.700 -0.060 0.000 1.190 3399 E HN 0.578 nan 8.360 nan 0.000 0.406 3400 I N 2.291 122.792 120.570 -0.114 0.000 2.291 3400 I HA 0.142 4.312 4.170 -0.000 0.000 0.290 3400 I C -0.071 175.976 176.117 -0.117 0.000 1.050 3400 I CA -0.433 60.775 61.300 -0.152 0.000 1.245 3400 I CB 1.214 39.126 38.000 -0.146 0.000 1.405 3400 I HN 0.477 nan 8.210 nan 0.000 0.478 3401 T N 7.382 121.866 114.554 -0.117 0.000 2.897 3401 T HA 0.557 4.907 4.350 -0.000 0.000 0.294 3401 T C -0.033 174.628 174.700 -0.065 0.000 1.004 3401 T CA 0.008 62.058 62.100 -0.084 0.000 1.106 3401 T CB 0.668 69.489 68.868 -0.079 0.000 0.949 3401 T HN 0.282 nan 8.240 nan 0.000 0.520 3402 I N 2.764 123.303 120.570 -0.051 0.000 2.447 3402 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 3402 I C 0.188 176.289 176.117 -0.028 0.000 1.023 3402 I CA -0.608 60.669 61.300 -0.037 0.000 1.083 3402 I CB 1.752 39.728 38.000 -0.039 0.000 1.245 3402 I HN 0.582 nan 8.210 nan 0.000 0.434 3403 D N 5.131 125.519 120.400 -0.018 0.000 2.913 3403 D HA -0.252 4.388 4.640 -0.000 0.000 0.228 3403 D C 1.146 177.435 176.300 -0.017 0.000 1.180 3403 D CA 1.772 55.764 54.000 -0.013 0.000 0.761 3403 D CB -0.529 40.265 40.800 -0.011 0.000 1.085 3403 D HN 1.181 nan 8.370 nan 0.000 0.420 3404 G N -0.230 108.555 108.800 -0.024 0.000 2.339 3404 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.209 3404 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.209 3404 G C 0.230 175.110 174.900 -0.034 0.000 1.015 3404 G CA 0.496 45.579 45.100 -0.028 0.000 0.635 3404 G HN 0.653 nan 8.290 nan 0.000 0.499 3405 Q N 1.599 121.380 119.800 -0.033 0.000 2.221 3405 Q HA 0.719 5.059 4.340 -0.000 0.000 0.242 3405 Q C -2.203 173.770 176.000 -0.045 0.000 0.940 3405 Q CA -1.592 54.189 55.803 -0.035 0.000 0.896 3405 Q CB 2.104 30.824 28.738 -0.029 0.000 1.226 3405 Q HN 0.230 nan 8.270 nan 0.000 0.463 3406 P HA -0.062 nan 4.420 nan 0.000 0.316 3406 P C 0.093 177.357 177.300 -0.061 0.000 1.413 3406 P CA 0.482 63.550 63.100 -0.054 0.000 0.828 3406 P CB 0.270 31.943 31.700 -0.045 0.000 1.787 3407 I N -1.565 118.966 120.570 -0.066 0.000 4.310 3407 I HA 0.060 4.230 4.170 -0.000 0.000 0.328 3407 I C 0.817 176.891 176.117 -0.071 0.000 1.406 3407 I CA 0.145 61.398 61.300 -0.079 0.000 1.174 3407 I CB -0.195 37.739 38.000 -0.110 0.000 1.279 3407 I HN 0.191 nan 8.210 nan 0.000 0.471 3408 D N 1.172 121.541 120.400 -0.051 0.000 2.429 3408 D HA -0.169 4.471 4.640 -0.000 0.000 0.237 3408 D C 0.980 177.264 176.300 -0.027 0.000 1.045 3408 D CA 0.606 54.585 54.000 -0.035 0.000 0.974 3408 D CB -0.253 40.531 40.800 -0.027 0.000 0.871 3408 D HN 0.311 nan 8.370 nan 0.000 0.525 3409 N N 0.616 119.295 118.700 -0.034 0.000 2.105 3409 N HA 0.092 4.832 4.740 -0.000 0.000 0.190 3409 N C 0.622 176.125 175.510 -0.011 0.000 1.066 3409 N CA 0.740 53.776 53.050 -0.023 0.000 0.861 3409 N CB 0.185 38.655 38.487 -0.029 0.000 1.048 3409 N HN 0.300 nan 8.380 nan 0.000 0.442 3410 I N -0.545 120.018 120.570 -0.013 0.000 2.685 3410 I HA 0.061 4.231 4.170 -0.000 0.000 0.289 3410 I C 0.411 176.539 176.117 0.020 0.000 1.292 3410 I CA -0.237 61.073 61.300 0.016 0.000 1.050 3410 I CB 2.336 40.355 38.000 0.031 0.000 1.301 3410 I HN -0.070 nan 8.210 nan 0.000 0.425 3411 S N 3.786 119.521 115.700 0.059 0.000 2.380 3411 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 3411 S C 1.747 176.517 174.600 0.283 0.000 1.043 3411 S CA 1.761 60.024 58.200 0.106 0.000 1.038 3411 S CB -0.268 63.114 63.200 0.304 0.000 0.872 3411 S HN 0.552 nan 8.310 nan 0.000 0.456 3412 L N 1.359 122.742 121.223 0.266 0.000 1.989 3412 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 3412 L C 2.719 179.686 176.870 0.163 0.000 1.071 3412 L CA 1.253 56.239 54.840 0.243 0.000 0.749 3412 L CB -0.726 41.408 42.059 0.124 0.000 0.890 3412 L HN 0.182 nan 8.230 nan 0.000 0.431 3413 E N 0.104 120.351 120.200 0.078 0.000 2.118 3413 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 3413 E C 1.892 178.499 176.600 0.011 0.000 0.992 3413 E CA 1.059 57.481 56.400 0.037 0.000 0.804 3413 E CB -0.495 29.210 29.700 0.009 0.000 0.741 3413 E HN 0.414 nan 8.360 nan 0.000 0.458 3414 N N 0.362 119.039 118.700 -0.037 0.000 2.022 3414 N HA -0.161 4.579 4.740 -0.000 0.000 0.194 3414 N C 1.653 177.103 175.510 -0.101 0.000 1.057 3414 N CA 1.380 54.346 53.050 -0.140 0.000 0.849 3414 N CB -0.597 37.716 38.487 -0.290 0.000 1.044 3414 N HN 0.168 nan 8.380 nan 0.000 0.424 3415 W N 1.563 122.818 121.300 -0.074 0.000 2.292 3415 W HA -0.150 4.510 4.660 -0.000 0.000 0.304 3415 W C 2.635 179.123 176.519 -0.050 0.000 1.228 3415 W CA 1.025 58.326 57.345 -0.073 0.000 1.241 3415 W CB -0.362 29.067 29.460 -0.051 0.000 1.142 3415 W HN 0.136 nan 8.180 nan 0.000 0.520 3416 R N -0.146 120.464 120.500 0.183 0.000 2.075 3416 R HA -0.132 4.208 4.340 -0.000 0.000 0.230 3416 R C 2.332 178.666 176.300 0.056 0.000 1.140 3416 R CA 1.933 58.096 56.100 0.106 0.000 0.928 3416 R CB -1.102 29.248 30.300 0.083 0.000 0.834 3416 R HN 0.014 nan 8.270 nan 0.000 0.429 3417 S N 0.643 116.356 115.700 0.022 0.000 2.400 3417 S HA -0.100 4.370 4.470 -0.000 0.000 0.232 3417 S C 0.811 175.395 174.600 -0.026 0.000 1.025 3417 S CA 0.964 59.159 58.200 -0.007 0.000 0.993 3417 S CB -0.085 63.097 63.200 -0.030 0.000 0.808 3417 S HN 0.231 nan 8.310 nan 0.000 0.478 3418 Q N 0.378 120.156 119.800 -0.037 0.000 2.471 3418 Q HA 0.352 4.692 4.340 -0.000 0.000 0.223 3418 Q C -0.264 175.725 176.000 -0.018 0.000 1.045 3418 Q CA 0.327 56.092 55.803 -0.063 0.000 0.956 3418 Q CB 0.397 29.081 28.738 -0.089 0.000 1.249 3418 Q HN 0.170 nan 8.270 nan 0.000 0.549 3419 I N -0.395 120.157 120.570 -0.030 0.000 2.722 3419 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 3419 I C -0.139 176.008 176.117 0.050 0.000 1.267 3419 I CA -0.410 60.896 61.300 0.010 0.000 1.036 3419 I CB 1.912 39.910 38.000 -0.003 0.000 1.281 3419 I HN 0.604 nan 8.210 nan 0.000 0.423 3420 G N 4.310 113.151 108.800 0.068 0.000 2.417 3420 G HA2 0.688 4.648 3.960 -0.000 0.000 0.334 3420 G HA3 0.688 4.648 3.960 -0.000 0.000 0.334 3420 G C -0.782 174.158 174.900 0.066 0.000 1.150 3420 G CA -0.422 44.724 45.100 0.077 0.000 0.923 3420 G HN 0.468 nan 8.290 nan 0.000 0.485 3421 F N -0.073 119.902 119.950 0.042 0.000 2.561 3421 F HA 0.864 5.391 4.527 -0.000 0.000 0.384 3421 F C -0.480 175.326 175.800 0.011 0.000 1.131 3421 F CA -1.474 56.537 58.000 0.019 0.000 1.133 3421 F CB 1.141 40.166 39.000 0.040 0.000 1.506 3421 F HN 0.362 nan 8.300 nan 0.000 0.499 3422 V N 0.023 120.016 119.914 0.132 0.000 2.733 3422 V HA 0.539 4.659 4.120 -0.000 0.000 0.306 3422 V C -0.352 175.844 176.094 0.170 0.000 1.084 3422 V CA 0.150 62.447 62.300 -0.004 0.000 0.905 3422 V CB 1.007 32.802 31.823 -0.046 0.000 1.010 3422 V HN 1.207 nan 8.190 nan 0.000 0.424 3423 S N 1.837 117.571 115.700 0.057 0.000 1.660 3423 S HA -0.131 4.339 4.470 -0.000 0.000 0.105 3423 S C 1.060 175.674 174.600 0.024 0.000 0.494 3423 S CA 0.274 58.523 58.200 0.082 0.000 1.581 3423 S CB -0.659 62.646 63.200 0.175 0.000 0.827 3423 S HN 0.486 nan 8.310 nan 0.000 0.258 3424 Q N 1.211 121.000 119.800 -0.019 0.000 2.364 3424 Q HA -0.014 4.326 4.340 -0.000 0.000 0.209 3424 Q C -0.414 175.513 176.000 -0.122 0.000 0.977 3424 Q CA 1.305 57.064 55.803 -0.073 0.000 0.885 3424 Q CB -0.286 28.326 28.738 -0.209 0.000 0.941 3424 Q HN 0.563 nan 8.270 nan 0.000 0.464 3425 D N 0.768 121.075 120.400 -0.155 0.000 2.801 3425 D HA 0.007 4.647 4.640 -0.000 0.000 0.232 3425 D C 0.843 177.079 176.300 -0.107 0.000 1.128 3425 D CA 0.163 54.072 54.000 -0.153 0.000 1.003 3425 D CB -0.181 40.511 40.800 -0.180 0.000 1.110 3425 D HN 0.206 nan 8.370 nan 0.000 0.477 3426 S N 0.702 116.354 115.700 -0.079 0.000 3.913 3426 S HA -0.292 4.178 4.470 -0.000 0.000 0.537 3426 S C 0.810 175.375 174.600 -0.058 0.000 0.917 3426 S CA 0.719 58.886 58.200 -0.055 0.000 3.386 3426 S CB -0.314 62.854 63.200 -0.054 0.000 2.355 3426 S HN 0.396 nan 8.310 nan 0.000 0.344 3427 A N 0.513 123.299 122.820 -0.057 0.000 2.318 3427 A HA 0.751 5.071 4.320 -0.000 0.000 0.317 3427 A C -0.280 177.260 177.584 -0.073 0.000 1.159 3427 A CA -0.867 51.137 52.037 -0.056 0.000 0.799 3427 A CB 0.550 19.529 19.000 -0.036 0.000 1.194 3427 A HN 0.615 nan 8.150 nan 0.000 0.479 3428 I N 3.834 124.349 120.570 -0.092 0.000 2.312 3428 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 3428 I C 0.678 176.757 176.117 -0.063 0.000 1.008 3428 I CA -0.316 60.916 61.300 -0.113 0.000 1.226 3428 I CB 1.643 39.520 38.000 -0.205 0.000 1.371 3428 I HN 0.874 nan 8.210 nan 0.000 0.468 3429 M N 4.764 124.341 119.600 -0.039 0.000 3.706 3429 M HA 0.377 4.857 4.480 -0.000 0.000 0.204 3429 M C 0.660 176.965 176.300 0.009 0.000 1.455 3429 M CA -0.046 55.246 55.300 -0.013 0.000 1.659 3429 M CB 0.162 32.759 32.600 -0.005 0.000 1.076 3429 M HN 0.584 nan 8.290 nan 0.000 0.577 3430 A N 1.306 124.134 122.820 0.012 0.000 2.238 3430 A HA 0.386 4.706 4.320 -0.000 0.000 0.208 3430 A C 1.797 179.396 177.584 0.024 0.000 1.177 3430 A CA 0.370 52.435 52.037 0.048 0.000 0.804 3430 A CB -0.933 18.116 19.000 0.081 0.000 0.823 3430 A HN 1.162 nan 8.150 nan 0.000 0.482 3431 G N -0.873 107.932 108.800 0.009 0.000 2.380 3431 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.298 3431 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.298 3431 G C 0.287 175.189 174.900 0.002 0.000 0.989 3431 G CA 1.046 46.149 45.100 0.005 0.000 0.836 3431 G HN 0.965 nan 8.290 nan 0.000 0.511 3432 T N -1.460 113.092 114.554 -0.004 0.000 3.579 3432 T HA 0.280 4.630 4.350 -0.000 0.000 0.360 3432 T C 1.385 176.066 174.700 -0.032 0.000 1.285 3432 T CA -0.303 61.789 62.100 -0.013 0.000 1.127 3432 T CB 1.129 69.993 68.868 -0.006 0.000 1.244 3432 T HN 0.056 nan 8.240 nan 0.000 0.476 3433 I N 1.229 121.765 120.570 -0.057 0.000 2.151 3433 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 3433 I C 2.751 178.805 176.117 -0.105 0.000 1.080 3433 I CA 1.354 62.596 61.300 -0.097 0.000 1.339 3433 I CB -0.215 37.698 38.000 -0.145 0.000 1.039 3433 I HN 0.511 nan 8.210 nan 0.000 0.409 3434 R N 1.715 122.159 120.500 -0.094 0.000 2.132 3434 R HA -0.242 4.098 4.340 -0.000 0.000 0.233 3434 R C 2.074 178.342 176.300 -0.053 0.000 1.125 3434 R CA 2.165 58.218 56.100 -0.079 0.000 0.914 3434 R CB -0.752 29.523 30.300 -0.040 0.000 0.845 3434 R HN 0.360 nan 8.270 nan 0.000 0.431 3435 E N -0.255 119.933 120.200 -0.020 0.000 2.147 3435 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 3435 E C 1.872 178.509 176.600 0.063 0.000 1.005 3435 E CA 1.485 57.895 56.400 0.017 0.000 0.810 3435 E CB -0.238 29.480 29.700 0.030 0.000 0.736 3435 E HN 0.411 nan 8.360 nan 0.000 0.460 3436 N N 0.329 119.041 118.700 0.020 0.000 2.188 3436 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 3436 N C 1.716 177.218 175.510 -0.013 0.000 1.018 3436 N CA 0.920 53.975 53.050 0.008 0.000 0.858 3436 N CB 0.076 38.538 38.487 -0.042 0.000 0.989 3436 N HN 0.220 nan 8.380 nan 0.000 0.426 3437 L N -0.869 120.318 121.223 -0.060 0.000 2.592 3437 L HA 0.170 4.510 4.340 -0.000 0.000 0.227 3437 L C 0.959 177.742 176.870 -0.144 0.000 1.127 3437 L CA 0.433 55.210 54.840 -0.104 0.000 0.884 3437 L CB 0.137 42.107 42.059 -0.148 0.000 1.065 3437 L HN -0.140 nan 8.230 nan 0.000 0.457 3438 T N -0.843 113.659 114.554 -0.087 0.000 3.248 3438 T HA 0.174 4.523 4.350 -0.000 0.000 0.271 3438 T C -0.154 174.538 174.700 -0.013 0.000 1.005 3438 T CA -0.286 61.747 62.100 -0.112 0.000 0.902 3438 T CB -0.273 68.542 68.868 -0.088 0.000 1.102 3438 T HN -0.006 nan 8.240 nan 0.000 0.548 3439 Y N 1.608 121.855 120.300 -0.088 0.000 2.497 3439 Y HA 0.384 4.934 4.550 -0.000 0.000 0.334 3439 Y C 1.351 177.227 175.900 -0.040 0.000 1.199 3439 Y CA 0.049 58.115 58.100 -0.056 0.000 1.425 3439 Y CB 0.471 38.896 38.460 -0.059 0.000 1.291 3439 Y HN 0.373 nan 8.280 nan 0.000 0.562 3440 G N 6.282 114.973 108.800 -0.182 0.000 2.232 3440 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.240 3440 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.240 3440 G C 0.039 174.950 174.900 0.019 0.000 0.424 3440 G CA 1.011 46.056 45.100 -0.092 0.000 1.047 3440 G HN 0.704 nan 8.290 nan 0.000 0.442 3441 L N -0.058 121.199 121.223 0.056 0.000 3.313 3441 L HA 0.545 4.885 4.340 -0.000 0.000 0.206 3441 L C 1.481 178.503 176.870 0.252 0.000 1.353 3441 L CA -0.411 54.529 54.840 0.168 0.000 2.181 3441 L CB 0.286 42.408 42.059 0.105 0.000 2.168 3441 L HN 0.469 nan 8.230 nan 0.000 0.906 3442 E N -1.137 119.328 120.200 0.441 0.000 3.530 3442 E HA 0.214 4.564 4.350 -0.000 0.000 0.175 3442 E C 0.782 177.347 176.600 -0.059 0.000 0.861 3442 E CA 0.248 56.696 56.400 0.081 0.000 1.136 3442 E CB 0.755 30.412 29.700 -0.073 0.000 1.859 3442 E HN 0.382 nan 8.360 nan 0.000 0.369 3443 G N -0.020 108.657 108.800 -0.204 0.000 2.414 3443 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.215 3443 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.215 3443 G C 0.074 174.852 174.900 -0.203 0.000 1.188 3443 G CA 0.986 45.978 45.100 -0.181 0.000 0.783 3443 G HN 0.344 nan 8.290 nan 0.000 0.537 3444 D N -3.750 116.413 120.400 -0.395 0.000 2.807 3444 D HA 0.421 5.061 4.640 -0.000 0.000 0.279 3444 D C -1.782 174.200 176.300 -0.531 0.000 1.247 3444 D CA -0.590 53.253 54.000 -0.262 0.000 0.749 3444 D CB 0.931 41.658 40.800 -0.122 0.000 1.264 3444 D HN 0.040 nan 8.370 nan 0.000 0.421 3445 Y N -0.859 119.440 120.300 -0.001 0.000 2.615 3445 Y HA 0.616 5.166 4.550 -0.000 0.000 0.341 3445 Y C 0.242 176.149 175.900 0.012 0.000 1.089 3445 Y CA -0.561 57.542 58.100 0.005 0.000 1.049 3445 Y CB 2.267 40.727 38.460 0.000 0.000 1.296 3445 Y HN 0.074 nan 8.280 nan 0.000 0.470 3446 T N -0.525 114.147 114.554 0.197 0.000 2.942 3446 T HA 0.216 4.566 4.350 -0.000 0.000 0.289 3446 T C -0.122 174.663 174.700 0.142 0.000 1.044 3446 T CA -0.689 61.490 62.100 0.132 0.000 1.023 3446 T CB 1.550 70.480 68.868 0.104 0.000 1.123 3446 T HN 0.564 nan 8.240 nan 0.000 0.512 3447 D N 0.621 121.110 120.400 0.149 0.000 2.084 3447 D HA -0.086 4.554 4.640 -0.000 0.000 0.196 3447 D C 1.897 178.399 176.300 0.337 0.000 0.985 3447 D CA 1.164 55.299 54.000 0.226 0.000 0.826 3447 D CB 0.089 41.041 40.800 0.253 0.000 0.978 3447 D HN 0.671 nan 8.370 nan 0.000 0.456 3448 E N 0.515 120.854 120.200 0.232 0.000 2.130 3448 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 3448 E C 1.598 178.307 176.600 0.182 0.000 0.998 3448 E CA 1.045 57.556 56.400 0.184 0.000 0.806 3448 E CB -0.034 29.725 29.700 0.099 0.000 0.738 3448 E HN 0.309 nan 8.360 nan 0.000 0.459 3449 D N 0.986 121.477 120.400 0.153 0.000 2.077 3449 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 3449 D C 2.141 178.506 176.300 0.110 0.000 0.986 3449 D CA 0.872 54.947 54.000 0.125 0.000 0.829 3449 D CB -0.077 40.811 40.800 0.147 0.000 0.983 3449 D HN 0.102 nan 8.370 nan 0.000 0.453 3450 L N -0.455 120.821 121.223 0.088 0.000 2.021 3450 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 3450 L C 2.657 179.519 176.870 -0.015 0.000 1.074 3450 L CA 1.607 56.426 54.840 -0.034 0.000 0.760 3450 L CB -0.563 41.400 42.059 -0.159 0.000 0.889 3450 L HN 0.228 nan 8.230 nan 0.000 0.433 3451 W N -0.453 120.842 121.300 -0.009 0.000 2.418 3451 W HA -0.135 4.525 4.660 -0.000 0.000 0.292 3451 W C 2.725 179.222 176.519 -0.037 0.000 1.213 3451 W CA 0.492 57.831 57.345 -0.010 0.000 1.283 3451 W CB -0.325 29.140 29.460 0.008 0.000 1.119 3451 W HN 0.126 nan 8.180 nan 0.000 0.542 3452 Q N -0.022 119.892 119.800 0.191 0.000 2.217 3452 Q HA -0.224 4.116 4.340 -0.000 0.000 0.209 3452 Q C 2.024 177.990 176.000 -0.057 0.000 0.988 3452 Q CA 2.022 57.859 55.803 0.057 0.000 0.878 3452 Q CB -0.482 28.277 28.738 0.036 0.000 0.909 3452 Q HN 0.205 nan 8.270 nan 0.000 0.424 3453 V N 0.170 120.035 119.914 -0.082 0.000 2.407 3453 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 3453 V C 1.942 177.891 176.094 -0.241 0.000 1.041 3453 V CA 1.186 63.345 62.300 -0.236 0.000 1.040 3453 V CB -0.260 31.473 31.823 -0.150 0.000 0.671 3453 V HN 0.337 nan 8.190 nan 0.000 0.455 3454 L N -0.191 120.984 121.223 -0.080 0.000 2.275 3454 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 3454 L C 1.941 178.825 176.870 0.024 0.000 1.119 3454 L CA 1.086 55.913 54.840 -0.023 0.000 0.790 3454 L CB -0.476 41.613 42.059 0.048 0.000 0.919 3454 L HN 0.321 nan 8.230 nan 0.000 0.443 3455 D N -0.613 119.795 120.400 0.014 0.000 2.323 3455 D HA -0.038 4.602 4.640 -0.000 0.000 0.209 3455 D C 1.898 178.099 176.300 -0.165 0.000 0.973 3455 D CA 0.646 54.678 54.000 0.054 0.000 0.874 3455 D CB 0.561 41.405 40.800 0.074 0.000 0.930 3455 D HN 0.166 nan 8.370 nan 0.000 0.521 3456 L N -0.122 120.833 121.223 -0.447 0.000 2.463 3456 L HA 0.283 4.623 4.340 -0.000 0.000 0.219 3456 L C 1.747 177.990 176.870 -1.044 0.000 1.088 3456 L CA 0.544 54.880 54.840 -0.840 0.000 0.849 3456 L CB 0.009 41.482 42.059 -0.977 0.000 1.012 3456 L HN -0.133 nan 8.230 nan 0.000 0.468 3457 A N -1.728 120.717 122.820 -0.625 0.000 2.308 3457 A HA 0.197 4.517 4.320 -0.000 0.000 0.217 3457 A C 0.527 178.040 177.584 -0.119 0.000 1.216 3457 A CA -0.425 51.474 52.037 -0.229 0.000 0.864 3457 A CB -0.826 18.145 19.000 -0.048 0.000 0.902 3457 A HN 0.310 nan 8.150 nan 0.000 0.499 3458 F N -2.246 117.747 119.950 0.072 0.000 2.797 3458 F HA -0.282 4.245 4.527 -0.000 0.000 0.273 3458 F C 0.990 176.913 175.800 0.206 0.000 1.020 3458 F CA 0.351 58.430 58.000 0.132 0.000 0.961 3458 F CB -1.404 37.672 39.000 0.128 0.000 1.020 3458 F HN 0.373 nan 8.300 nan 0.000 0.840 3459 A N 0.076 123.098 122.820 0.337 0.000 2.596 3459 A HA 0.234 4.554 4.320 -0.000 0.000 0.276 3459 A C 1.528 179.430 177.584 0.530 0.000 0.962 3459 A CA 0.010 52.246 52.037 0.332 0.000 1.010 3459 A CB 0.087 19.008 19.000 -0.131 0.000 1.220 3459 A HN 0.472 nan 8.150 nan 0.000 0.549 3460 R N 1.076 121.852 120.500 0.460 0.000 2.083 3460 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 3460 R C 2.339 178.942 176.300 0.505 0.000 1.137 3460 R CA 2.382 58.780 56.100 0.497 0.000 0.951 3460 R CB -0.108 30.411 30.300 0.364 0.000 0.851 3460 R HN 0.607 nan 8.270 nan 0.000 0.434 3461 S N -0.307 115.576 115.700 0.305 0.000 2.402 3461 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 3461 S C 1.865 176.506 174.600 0.068 0.000 1.021 3461 S CA 0.852 59.122 58.200 0.116 0.000 0.974 3461 S CB -0.616 62.541 63.200 -0.071 0.000 0.800 3461 S HN 0.287 nan 8.310 nan 0.000 0.484 3462 F N 2.415 122.437 119.950 0.119 0.000 2.087 3462 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 3462 F C 2.647 178.494 175.800 0.078 0.000 1.100 3462 F CA 1.403 59.450 58.000 0.078 0.000 1.226 3462 F CB -1.201 37.830 39.000 0.053 0.000 0.983 3462 F HN 0.079 nan 8.300 nan 0.000 0.479 3463 V N -0.126 119.977 119.914 0.316 0.000 2.343 3463 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 3463 V C 2.058 178.316 176.094 0.274 0.000 1.051 3463 V CA 2.008 64.422 62.300 0.190 0.000 1.036 3463 V CB -0.861 30.921 31.823 -0.069 0.000 0.654 3463 V HN 0.352 nan 8.190 nan 0.000 0.451 3464 E N 0.804 121.214 120.200 0.349 0.000 2.171 3464 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 3464 E C 1.200 177.886 176.600 0.143 0.000 0.997 3464 E CA 1.326 57.877 56.400 0.251 0.000 0.810 3464 E CB -0.252 29.536 29.700 0.147 0.000 0.738 3464 E HN 0.589 nan 8.360 nan 0.000 0.467 3465 N N 0.112 118.878 118.700 0.109 0.000 2.322 3465 N HA 0.092 4.832 4.740 -0.000 0.000 0.216 3465 N C -0.399 175.154 175.510 0.072 0.000 1.144 3465 N CA 0.387 53.479 53.050 0.069 0.000 0.830 3465 N CB 0.463 38.973 38.487 0.038 0.000 1.034 3465 N HN 0.154 nan 8.380 nan 0.000 0.484 3466 M N 1.123 120.778 119.600 0.091 0.000 2.006 3466 M HA 0.317 4.797 4.480 -0.000 0.000 0.314 3466 M C -2.599 173.742 176.300 0.069 0.000 0.926 3466 M CA -1.585 53.759 55.300 0.073 0.000 0.906 3466 M CB 1.850 34.492 32.600 0.070 0.000 1.422 3466 M HN -0.414 nan 8.290 nan 0.000 0.397 3467 P HA -0.093 nan 4.420 nan 0.000 0.255 3467 P C -0.873 176.456 177.300 0.049 0.000 1.151 3467 P CA 1.152 64.281 63.100 0.049 0.000 0.767 3467 P CB 0.115 31.837 31.700 0.037 0.000 0.736 3468 D N 1.610 122.045 120.400 0.058 0.000 3.061 3468 D HA -0.134 4.506 4.640 -0.000 0.000 0.252 3468 D C 0.964 177.305 176.300 0.070 0.000 1.080 3468 D CA 0.624 54.659 54.000 0.059 0.000 0.871 3468 D CB -1.175 39.650 40.800 0.041 0.000 1.018 3468 D HN 0.481 nan 8.370 nan 0.000 0.425 3469 Q N 0.132 119.999 119.800 0.112 0.000 1.623 3469 Q HA -0.271 4.069 4.340 -0.000 0.000 0.541 3469 Q C 2.111 178.132 176.000 0.035 0.000 1.008 3469 Q CA 2.134 58.027 55.803 0.149 0.000 0.847 3469 Q CB -0.378 28.576 28.738 0.360 0.000 0.930 3469 Q HN 0.619 nan 8.270 nan 0.000 0.384 3470 L N 0.747 121.970 121.223 -0.001 0.000 2.447 3470 L HA -0.156 4.184 4.340 -0.000 0.000 0.225 3470 L C 1.227 178.067 176.870 -0.051 0.000 1.148 3470 L CA 0.391 55.162 54.840 -0.114 0.000 0.808 3470 L CB -0.500 41.480 42.059 -0.130 0.000 0.928 3470 L HN 0.365 nan 8.230 nan 0.000 0.448 3471 N N -0.798 117.900 118.700 -0.003 0.000 2.314 3471 N HA 0.034 4.774 4.740 -0.000 0.000 0.200 3471 N C 0.214 175.726 175.510 0.003 0.000 1.135 3471 N CA 0.167 53.219 53.050 0.004 0.000 0.835 3471 N CB 0.107 38.607 38.487 0.021 0.000 0.989 3471 N HN 0.191 nan 8.380 nan 0.000 0.478 3472 T N 1.100 115.651 114.554 -0.005 0.000 2.889 3472 T HA 0.150 4.500 4.350 -0.000 0.000 0.291 3472 T C 0.461 175.159 174.700 -0.003 0.000 0.995 3472 T CA -0.372 61.730 62.100 0.003 0.000 1.092 3472 T CB 1.700 70.575 68.868 0.012 0.000 0.954 3472 T HN 0.035 nan 8.240 nan 0.000 0.506 3473 E N 1.587 121.790 120.200 0.005 0.000 2.289 3473 E HA 0.297 4.647 4.350 -0.000 0.000 0.278 3473 E C -0.655 175.948 176.600 0.004 0.000 1.032 3473 E CA -0.286 56.116 56.400 0.003 0.000 0.854 3473 E CB 1.196 30.900 29.700 0.007 0.000 1.046 3473 E HN 0.264 nan 8.360 nan 0.000 0.409 3474 V N 3.145 123.058 119.914 -0.002 0.000 2.468 3474 V HA 0.334 4.454 4.120 -0.000 0.000 0.256 3474 V C 0.314 176.404 176.094 -0.007 0.000 0.998 3474 V CA -0.469 61.830 62.300 -0.002 0.000 1.114 3474 V CB 0.935 32.754 31.823 -0.008 0.000 1.378 3474 V HN 0.749 nan 8.190 nan 0.000 0.573 3475 G N 0.671 109.470 108.800 -0.003 0.000 3.222 3475 G HA2 0.529 4.489 3.960 -0.000 0.000 0.263 3475 G HA3 0.529 4.489 3.960 -0.000 0.000 0.263 3475 G C 0.262 175.161 174.900 -0.002 0.000 1.312 3475 G CA -0.280 44.817 45.100 -0.005 0.000 0.934 3475 G HN 0.384 nan 8.290 nan 0.000 0.577 3476 E N -0.269 119.929 120.200 -0.003 0.000 2.267 3476 E HA -0.070 4.280 4.350 -0.000 0.000 0.197 3476 E C 0.734 177.335 176.600 0.002 0.000 0.998 3476 E CA 0.727 57.127 56.400 -0.001 0.000 0.830 3476 E CB 0.023 29.722 29.700 -0.002 0.000 0.751 3476 E HN 0.193 nan 8.360 nan 0.000 0.491 3477 R N 0.970 121.472 120.500 0.003 0.000 2.790 3477 R HA 0.423 4.763 4.340 -0.000 0.000 0.274 3477 R C -0.390 175.914 176.300 0.007 0.000 1.334 3477 R CA 0.024 56.127 56.100 0.005 0.000 1.543 3477 R CB 0.945 31.248 30.300 0.005 0.000 1.154 3477 R HN 0.155 nan 8.270 nan 0.000 0.601 3478 G N -0.194 108.611 108.800 0.008 0.000 2.697 3478 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 3478 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 3478 G C -0.080 174.828 174.900 0.014 0.000 1.179 3478 G CA -0.867 44.240 45.100 0.011 0.000 0.765 3478 G HN 0.301 nan 8.290 nan 0.000 0.649 3479 V N 0.240 120.165 119.914 0.018 0.000 5.889 3479 V HA -0.252 3.868 4.120 -0.000 0.000 0.209 3479 V C 1.182 177.291 176.094 0.024 0.000 0.681 3479 V CA 1.789 64.104 62.300 0.025 0.000 0.547 3479 V CB -1.323 30.517 31.823 0.029 0.000 0.309 3479 V HN 0.908 nan 8.190 nan 0.000 0.471 3480 K N 2.566 122.980 120.400 0.022 0.000 2.383 3480 K HA 0.469 4.789 4.320 -0.000 0.000 0.286 3480 K C 0.183 176.801 176.600 0.031 0.000 1.051 3480 K CA -0.220 56.079 56.287 0.020 0.000 0.974 3480 K CB 0.932 33.442 32.500 0.017 0.000 0.968 3480 K HN 0.531 nan 8.250 nan 0.000 0.475 3481 I N 2.037 122.624 120.570 0.030 0.000 2.440 3481 I HA -0.064 4.106 4.170 -0.000 0.000 0.294 3481 I C 1.524 177.662 176.117 0.034 0.000 0.995 3481 I CA 0.036 61.363 61.300 0.044 0.000 1.306 3481 I CB 1.751 39.772 38.000 0.035 0.000 1.407 3481 I HN 0.730 nan 8.210 nan 0.000 0.501 3482 S N 2.813 118.541 115.700 0.046 0.000 2.522 3482 S HA 0.127 4.597 4.470 -0.000 0.000 0.227 3482 S C 1.229 175.846 174.600 0.028 0.000 0.986 3482 S CA 0.495 58.716 58.200 0.036 0.000 0.929 3482 S CB 0.393 63.618 63.200 0.042 0.000 0.769 3482 S HN 1.098 nan 8.310 nan 0.000 0.529 3483 G N 0.206 109.021 108.800 0.025 0.000 2.797 3483 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.195 3483 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.195 3483 G C 1.025 175.932 174.900 0.011 0.000 1.026 3483 G CA 0.030 45.138 45.100 0.013 0.000 0.759 3483 G HN 0.737 nan 8.290 nan 0.000 0.475 3484 G N 0.662 109.479 108.800 0.029 0.000 2.422 3484 G HA2 0.068 4.028 3.960 -0.000 0.000 0.218 3484 G HA3 0.068 4.028 3.960 -0.000 0.000 0.218 3484 G C 1.584 176.468 174.900 -0.026 0.000 1.140 3484 G CA 1.668 46.785 45.100 0.028 0.000 0.775 3484 G HN 0.600 nan 8.290 nan 0.000 0.545 3485 Q N -0.079 119.693 119.800 -0.046 0.000 2.212 3485 Q HA 0.128 4.468 4.340 -0.000 0.000 0.199 3485 Q C 2.597 178.488 176.000 -0.183 0.000 0.950 3485 Q CA 0.203 55.873 55.803 -0.223 0.000 0.863 3485 Q CB -0.087 28.549 28.738 -0.169 0.000 0.944 3485 Q HN 0.345 nan 8.270 nan 0.000 0.465 3486 R N 1.259 121.706 120.500 -0.087 0.000 2.091 3486 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 3486 R C 2.105 178.360 176.300 -0.075 0.000 1.136 3486 R CA 1.606 57.661 56.100 -0.074 0.000 0.959 3486 R CB -0.138 30.136 30.300 -0.044 0.000 0.856 3486 R HN 0.399 nan 8.270 nan 0.000 0.437 3487 Q N -0.418 119.349 119.800 -0.054 0.000 2.378 3487 Q HA -0.037 4.303 4.340 -0.000 0.000 0.205 3487 Q C 1.887 177.868 176.000 -0.032 0.000 0.954 3487 Q CA 0.580 56.367 55.803 -0.026 0.000 0.901 3487 Q CB 0.131 28.875 28.738 0.010 0.000 0.981 3487 Q HN 0.249 nan 8.270 nan 0.000 0.483 3488 R N 0.182 120.634 120.500 -0.080 0.000 2.189 3488 R HA 0.039 4.379 4.340 -0.000 0.000 0.203 3488 R C 1.609 177.853 176.300 -0.093 0.000 1.012 3488 R CA 0.178 56.227 56.100 -0.084 0.000 1.015 3488 R CB 0.234 30.434 30.300 -0.167 0.000 0.938 3488 R HN 0.135 nan 8.270 nan 0.000 0.472 3489 L N 0.203 121.345 121.223 -0.134 0.000 2.456 3489 L HA 0.000 4.340 4.340 -0.000 0.000 0.224 3489 L C 1.970 178.793 176.870 -0.078 0.000 1.148 3489 L CA 1.146 55.911 54.840 -0.125 0.000 0.825 3489 L CB 0.025 42.002 42.059 -0.138 0.000 0.937 3489 L HN 0.191 nan 8.230 nan 0.000 0.450 3490 A N -1.117 121.667 122.820 -0.061 0.000 1.997 3490 A HA 0.090 4.410 4.320 -0.000 0.000 0.212 3490 A C 2.143 179.715 177.584 -0.019 0.000 1.178 3490 A CA 0.524 52.533 52.037 -0.046 0.000 0.698 3490 A CB -0.303 18.667 19.000 -0.050 0.000 0.842 3490 A HN 0.307 nan 8.150 nan 0.000 0.458 3491 I N -0.182 120.391 120.570 0.004 0.000 2.617 3491 I HA -0.166 4.004 4.170 -0.000 0.000 0.256 3491 I C 2.828 179.016 176.117 0.118 0.000 1.167 3491 I CA 0.776 62.078 61.300 0.004 0.000 1.469 3491 I CB -0.150 37.864 38.000 0.023 0.000 1.098 3491 I HN 0.344 nan 8.210 nan 0.000 0.436 3492 A N 1.425 124.331 122.820 0.143 0.000 1.902 3492 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 3492 A C 2.369 180.019 177.584 0.110 0.000 1.181 3492 A CA 1.445 53.587 52.037 0.175 0.000 0.623 3492 A CB -0.493 18.511 19.000 0.007 0.000 0.818 3492 A HN 0.334 nan 8.150 nan 0.000 0.443 3493 R N -0.279 120.231 120.500 0.016 0.000 2.081 3493 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 3493 R C 2.394 178.698 176.300 0.006 0.000 1.131 3493 R CA 1.207 57.291 56.100 -0.027 0.000 0.960 3493 R CB -0.550 29.724 30.300 -0.044 0.000 0.856 3493 R HN 0.468 nan 8.270 nan 0.000 0.436 3494 A N 0.672 123.494 122.820 0.002 0.000 2.019 3494 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 3494 A C 1.857 179.429 177.584 -0.020 0.000 1.164 3494 A CA 1.035 53.049 52.037 -0.038 0.000 0.644 3494 A CB -0.612 18.325 19.000 -0.104 0.000 0.805 3494 A HN 0.285 nan 8.150 nan 0.000 0.449 3495 F N -0.297 119.629 119.950 -0.041 0.000 2.502 3495 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 3495 F C 1.923 177.706 175.800 -0.027 0.000 1.111 3495 F CA 0.269 58.246 58.000 -0.039 0.000 1.445 3495 F CB -0.043 38.919 39.000 -0.062 0.000 1.081 3495 F HN 0.149 nan 8.300 nan 0.000 0.558 3496 L N -0.354 120.957 121.223 0.146 0.000 1.976 3496 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 3496 L C 2.148 179.095 176.870 0.128 0.000 1.071 3496 L CA 1.516 56.407 54.840 0.085 0.000 0.746 3496 L CB -0.485 41.538 42.059 -0.061 0.000 0.890 3496 L HN -0.055 nan 8.230 nan 0.000 0.432 3497 R N 0.361 120.924 120.500 0.104 0.000 2.319 3497 R HA 0.024 4.364 4.340 -0.000 0.000 0.204 3497 R C -0.200 176.151 176.300 0.084 0.000 0.954 3497 R CA -0.177 55.986 56.100 0.104 0.000 1.066 3497 R CB -0.193 30.162 30.300 0.091 0.000 0.991 3497 R HN 0.367 nan 8.270 nan 0.000 0.486 3498 N N 1.747 120.502 118.700 0.092 0.000 2.726 3498 N HA -0.140 4.600 4.740 -0.000 0.000 0.287 3498 N C -2.556 172.980 175.510 0.044 0.000 1.052 3498 N CA 0.669 53.767 53.050 0.080 0.000 0.805 3498 N CB -0.727 37.821 38.487 0.102 0.000 0.944 3498 N HN 0.192 nan 8.380 nan 0.000 0.574 3499 P HA 0.100 nan 4.420 nan 0.000 0.272 3499 P C 0.957 178.255 177.300 -0.002 0.000 1.230 3499 P CA -0.250 62.854 63.100 0.006 0.000 0.788 3499 P CB 0.966 32.660 31.700 -0.009 0.000 0.949 3500 K N 0.479 120.875 120.400 -0.005 0.000 2.099 3500 K HA 0.161 4.481 4.320 -0.000 0.000 0.203 3500 K C 0.579 177.168 176.600 -0.018 0.000 1.047 3500 K CA 0.767 57.050 56.287 -0.007 0.000 0.963 3500 K CB 0.081 32.577 32.500 -0.006 0.000 0.759 3500 K HN 0.366 nan 8.250 nan 0.000 0.451 3501 I N 2.265 122.816 120.570 -0.032 0.000 2.336 3501 I HA 0.160 4.330 4.170 -0.000 0.000 0.292 3501 I C -1.120 174.962 176.117 -0.059 0.000 0.991 3501 I CA -0.973 60.299 61.300 -0.048 0.000 1.227 3501 I CB 1.566 39.525 38.000 -0.068 0.000 1.366 3501 I HN -0.007 nan 8.210 nan 0.000 0.466 3502 L N 8.325 129.514 121.223 -0.056 0.000 2.319 3502 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 3502 L C -0.848 175.989 176.870 -0.055 0.000 1.005 3502 L CA -0.096 54.713 54.840 -0.051 0.000 0.828 3502 L CB 1.206 43.235 42.059 -0.049 0.000 1.227 3502 L HN 0.520 nan 8.230 nan 0.000 0.415 3503 M N 5.964 125.522 119.600 -0.070 0.000 2.336 3503 M HA 0.558 5.038 4.480 -0.000 0.000 0.342 3503 M C -0.961 175.425 176.300 0.143 0.000 1.128 3503 M CA -0.342 54.892 55.300 -0.110 0.000 1.016 3503 M CB 1.745 34.062 32.600 -0.471 0.000 1.665 3503 M HN 0.509 nan 8.290 nan 0.000 0.445 3504 L N 0.834 122.222 121.223 0.274 0.000 2.257 3504 L HA 0.737 5.077 4.340 -0.000 0.000 0.257 3504 L C -0.953 175.899 176.870 -0.030 0.000 1.033 3504 L CA -0.900 53.978 54.840 0.064 0.000 0.835 3504 L CB 2.216 44.256 42.059 -0.033 0.000 1.398 3504 L HN 0.572 nan 8.230 nan 0.000 0.429 3505 D N 0.472 120.498 120.400 -0.625 0.000 2.804 3505 D HA 0.258 4.898 4.640 -0.000 0.000 0.209 3505 D C -1.499 174.459 176.300 -0.571 0.000 1.314 3505 D CA -0.267 53.469 54.000 -0.440 0.000 0.894 3505 D CB 1.940 42.572 40.800 -0.278 0.000 1.615 3505 D HN 0.606 nan 8.370 nan 0.000 0.571 3506 E N 0.908 121.050 120.200 -0.096 0.000 2.316 3506 E HA 0.935 5.284 4.350 -0.000 0.000 0.258 3506 E C -0.420 176.194 176.600 0.024 0.000 0.952 3506 E CA -1.226 55.159 56.400 -0.026 0.000 0.818 3506 E CB 2.232 31.948 29.700 0.026 0.000 1.260 3506 E HN 0.481 nan 8.360 nan 0.000 0.416 3507 A N -0.240 122.573 122.820 -0.011 0.000 2.429 3507 A HA 0.343 4.663 4.320 -0.000 0.000 0.295 3507 A C -0.971 176.601 177.584 -0.020 0.000 1.032 3507 A CA -0.610 51.388 52.037 -0.064 0.000 0.572 3507 A CB -0.320 18.590 19.000 -0.151 0.000 1.487 3507 A HN 0.533 nan 8.150 nan 0.000 0.632 3508 T N 1.115 115.653 114.554 -0.028 0.000 2.455 3508 T HA 0.064 4.414 4.350 -0.000 0.000 0.513 3508 T C 0.600 175.300 174.700 0.001 0.000 0.865 3508 T CA 1.142 63.235 62.100 -0.012 0.000 3.890 3508 T CB -1.443 67.421 68.868 -0.007 0.000 0.645 3508 T HN 2.153 nan 8.240 nan 0.000 0.209 3509 A N 3.895 126.715 122.820 0.000 0.000 2.785 3509 A HA 0.445 4.765 4.320 -0.000 0.000 0.294 3509 A C 1.046 178.634 177.584 0.007 0.000 1.597 3509 A CA -0.327 51.713 52.037 0.005 0.000 1.283 3509 A CB -0.216 18.785 19.000 0.001 0.000 1.088 3509 A HN 0.977 nan 8.150 nan 0.000 0.568 3510 S N 2.957 118.664 115.700 0.012 0.000 2.437 3510 S HA 0.225 4.695 4.470 -0.000 0.000 0.304 3510 S C 0.504 175.114 174.600 0.016 0.000 1.167 3510 S CA -0.502 57.707 58.200 0.014 0.000 1.106 3510 S CB -0.010 63.200 63.200 0.017 0.000 1.099 3510 S HN 0.552 nan 8.310 nan 0.000 0.524 3511 L N 1.805 123.036 121.223 0.012 0.000 2.821 3511 L HA 0.057 4.397 4.340 -0.000 0.000 0.254 3511 L C 1.123 178.004 176.870 0.017 0.000 1.151 3511 L CA 0.067 54.915 54.840 0.013 0.000 0.937 3511 L CB -0.691 41.372 42.059 0.007 0.000 1.141 3511 L HN 0.655 nan 8.230 nan 0.000 0.425 3512 D N 0.400 120.813 120.400 0.022 0.000 2.541 3512 D HA -0.029 4.611 4.640 -0.000 0.000 0.231 3512 D C 1.407 177.726 176.300 0.031 0.000 1.163 3512 D CA 0.083 54.100 54.000 0.028 0.000 1.077 3512 D CB 0.612 41.433 40.800 0.035 0.000 1.110 3512 D HN 0.226 nan 8.370 nan 0.000 0.499 3513 S N 2.451 118.166 115.700 0.025 0.000 2.434 3513 S HA -0.311 4.159 4.470 -0.000 0.000 0.243 3513 S C 1.558 176.179 174.600 0.035 0.000 1.045 3513 S CA 1.194 59.409 58.200 0.025 0.000 1.019 3513 S CB -0.237 62.974 63.200 0.018 0.000 0.811 3513 S HN 0.628 nan 8.310 nan 0.000 0.485 3514 E N 1.752 121.977 120.200 0.042 0.000 2.077 3514 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 3514 E C 2.828 179.472 176.600 0.073 0.000 0.989 3514 E CA 1.219 57.653 56.400 0.056 0.000 0.800 3514 E CB -0.620 29.117 29.700 0.061 0.000 0.746 3514 E HN 0.758 nan 8.360 nan 0.000 0.452 3515 S N 1.323 117.063 115.700 0.066 0.000 2.353 3515 S HA -0.250 4.220 4.470 -0.000 0.000 0.222 3515 S C 2.188 176.824 174.600 0.060 0.000 1.035 3515 S CA 2.154 60.393 58.200 0.065 0.000 1.025 3515 S CB -0.915 nan 63.200 nan 0.000 0.902 3515 S HN 0.364 nan 8.310 nan 0.000 0.440 3516 E N 1.114 121.343 120.200 0.048 0.000 2.347 3516 E HA 0.066 4.416 4.350 -0.000 0.000 0.196 3516 E C 2.202 178.835 176.600 0.055 0.000 1.008 3516 E CA 1.645 58.072 56.400 0.045 0.000 0.852 3516 E CB -1.051 nan 29.700 nan 0.000 0.783 3516 E HN 0.924 nan 8.360 nan 0.000 0.505 3517 S N -0.486 115.250 115.700 0.061 0.000 2.348 3517 S HA -0.031 4.439 4.470 -0.000 0.000 0.219 3517 S C 2.245 176.901 174.600 0.094 0.000 1.033 3517 S CA 1.373 59.611 58.200 0.063 0.000 0.974 3517 S CB -0.217 63.014 63.200 0.051 0.000 0.868 3517 S HN 0.440 nan 8.310 nan 0.000 0.459 3518 M N 0.891 120.563 119.600 0.120 0.000 2.447 3518 M HA 0.166 4.646 4.480 -0.000 0.000 0.264 3518 M C 1.960 178.358 176.300 0.164 0.000 1.095 3518 M CA 0.352 55.758 55.300 0.177 0.000 1.125 3518 M CB -0.081 32.650 32.600 0.219 0.000 1.389 3518 M HN 0.220 nan 8.290 nan 0.000 0.459 3519 V N -0.063 119.917 119.914 0.110 0.000 2.379 3519 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 3519 V C 2.394 178.544 176.094 0.092 0.000 1.044 3519 V CA 1.441 63.792 62.300 0.085 0.000 1.036 3519 V CB -0.493 31.366 31.823 0.061 0.000 0.664 3519 V HN 0.426 nan 8.190 nan 0.000 0.453 3520 Q N 0.138 119.992 119.800 0.089 0.000 2.046 3520 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 3520 Q C 2.284 178.360 176.000 0.127 0.000 0.975 3520 Q CA 1.471 57.324 55.803 0.083 0.000 0.836 3520 Q CB -0.370 28.405 28.738 0.061 0.000 0.896 3520 Q HN 0.593 nan 8.270 nan 0.000 0.428 3521 K N 0.413 120.919 120.400 0.177 0.000 2.074 3521 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 3521 K C 2.062 178.893 176.600 0.385 0.000 1.048 3521 K CA 1.442 57.907 56.287 0.296 0.000 0.926 3521 K CB -0.173 32.529 32.500 0.337 0.000 0.713 3521 K HN 0.161 nan 8.250 nan 0.000 0.444 3522 A N 1.019 124.021 122.820 0.303 0.000 1.854 3522 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 3522 A C 2.094 179.754 177.584 0.127 0.000 1.192 3522 A CA 1.018 53.177 52.037 0.203 0.000 0.611 3522 A CB -0.602 18.495 19.000 0.162 0.000 0.832 3522 A HN 0.183 nan 8.150 nan 0.000 0.442 3523 L N 0.076 121.348 121.223 0.081 0.000 2.127 3523 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 3523 L C 1.715 178.597 176.870 0.020 0.000 1.089 3523 L CA 1.953 56.802 54.840 0.015 0.000 0.757 3523 L CB -0.422 41.651 42.059 0.024 0.000 0.899 3523 L HN 0.366 nan 8.230 nan 0.000 0.434 3524 D N -1.287 119.162 120.400 0.082 0.000 2.084 3524 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 3524 D C 2.257 178.615 176.300 0.098 0.000 0.985 3524 D CA 1.588 55.641 54.000 0.089 0.000 0.826 3524 D CB -0.207 40.670 40.800 0.128 0.000 0.978 3524 D HN 0.226 nan 8.370 nan 0.000 0.456 3525 S N 0.562 116.362 115.700 0.166 0.000 2.419 3525 S HA -0.144 4.326 4.470 -0.000 0.000 0.235 3525 S C 1.810 176.525 174.600 0.192 0.000 1.019 3525 S CA 0.434 58.771 58.200 0.228 0.000 0.982 3525 S CB -0.123 63.219 63.200 0.236 0.000 0.789 3525 S HN 0.141 nan 8.310 nan 0.000 0.490 3526 L N 0.819 121.979 121.223 -0.104 0.000 2.102 3526 L HA 0.221 4.561 4.340 -0.000 0.000 0.202 3526 L C 2.066 178.808 176.870 -0.213 0.000 1.076 3526 L CA 1.525 56.063 54.840 -0.503 0.000 0.761 3526 L CB -0.456 41.210 42.059 -0.655 0.000 0.921 3526 L HN 0.237 nan 8.230 nan 0.000 0.444 3527 M N -0.578 118.961 119.600 -0.101 0.000 2.132 3527 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 3527 M C 0.584 176.878 176.300 -0.010 0.000 1.065 3527 M CA 1.085 56.357 55.300 -0.046 0.000 1.122 3527 M CB -0.222 32.366 32.600 -0.020 0.000 1.365 3527 M HN -0.063 nan 8.290 nan 0.000 0.411 3528 K N 1.674 122.085 120.400 0.018 0.000 2.163 3528 K HA 0.156 4.476 4.320 -0.000 0.000 0.267 3528 K C 0.478 177.106 176.600 0.047 0.000 1.098 3528 K CA 0.508 56.820 56.287 0.042 0.000 1.062 3528 K CB -0.598 31.943 32.500 0.068 0.000 1.033 3528 K HN 0.563 nan 8.250 nan 0.000 0.396 3529 G N 2.612 111.431 108.800 0.032 0.000 2.164 3529 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.154 3529 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.154 3529 G C -0.191 174.722 174.900 0.022 0.000 1.014 3529 G CA -0.689 44.432 45.100 0.035 0.000 0.683 3529 G HN 0.514 nan 8.290 nan 0.000 0.500 3530 R N -0.704 119.801 120.500 0.008 0.000 2.855 3530 R HA 0.649 4.989 4.340 -0.000 0.000 0.266 3530 R C -0.693 175.608 176.300 0.001 0.000 1.034 3530 R CA -0.676 55.423 56.100 -0.001 0.000 0.944 3530 R CB 1.034 31.320 30.300 -0.022 0.000 1.219 3530 R HN 0.063 nan 8.270 nan 0.000 0.474 3531 T N 1.910 116.464 114.554 0.000 0.000 2.992 3531 T HA 0.158 4.508 4.350 -0.000 0.000 0.299 3531 T C -0.273 174.428 174.700 0.003 0.000 1.027 3531 T CA -0.108 61.998 62.100 0.009 0.000 1.001 3531 T CB 0.121 68.996 68.868 0.011 0.000 1.005 3531 T HN 0.374 nan 8.240 nan 0.000 0.599 3532 T N 4.843 119.401 114.554 0.007 0.000 2.889 3532 T HA 0.490 4.840 4.350 -0.000 0.000 0.291 3532 T C -0.171 174.550 174.700 0.034 0.000 0.995 3532 T CA -0.756 61.350 62.100 0.009 0.000 1.092 3532 T CB 0.717 69.587 68.868 0.003 0.000 0.954 3532 T HN 0.267 nan 8.240 nan 0.000 0.506 3533 L N 3.563 124.825 121.223 0.065 0.000 2.406 3533 L HA 0.573 4.913 4.340 -0.000 0.000 0.272 3533 L C -0.706 176.368 176.870 0.340 0.000 0.980 3533 L CA -0.810 54.136 54.840 0.176 0.000 0.831 3533 L CB 1.752 43.892 42.059 0.135 0.000 1.253 3533 L HN 0.439 nan 8.230 nan 0.000 0.406 3534 V N 3.959 124.046 119.914 0.289 0.000 2.769 3534 V HA 0.529 4.649 4.120 -0.000 0.000 0.312 3534 V C 0.050 176.224 176.094 0.133 0.000 1.061 3534 V CA -0.540 61.885 62.300 0.209 0.000 0.931 3534 V CB 3.084 34.938 31.823 0.052 0.000 1.010 3534 V HN 0.515 nan 8.190 nan 0.000 0.433 3535 I N 3.159 123.694 120.570 -0.060 0.000 2.503 3535 I HA 0.499 4.669 4.170 -0.000 0.000 0.277 3535 I C 0.542 176.474 176.117 -0.308 0.000 1.078 3535 I CA -0.351 60.811 61.300 -0.231 0.000 1.184 3535 I CB 1.162 38.937 38.000 -0.374 0.000 1.353 3535 I HN 0.733 nan 8.210 nan 0.000 0.490 3536 A N 4.000 126.660 122.820 -0.266 0.000 2.409 3536 A HA 0.323 4.643 4.320 -0.000 0.000 0.262 3536 A C 0.044 177.363 177.584 -0.441 0.000 1.113 3536 A CA 0.124 52.011 52.037 -0.250 0.000 0.790 3536 A CB -0.219 18.714 19.000 -0.112 0.000 1.046 3536 A HN 0.774 nan 8.150 nan 0.000 0.496 3537 H N 0.945 120.006 119.070 -0.016 0.000 2.662 3537 H HA 0.274 4.830 4.556 -0.000 0.000 0.268 3537 H C -0.194 175.106 175.328 -0.046 0.000 1.152 3537 H CA -0.050 55.988 56.048 -0.017 0.000 1.072 3537 H CB 0.425 30.175 29.762 -0.021 0.000 1.660 3537 H HN 0.633 nan 8.280 nan 0.000 0.584 3538 R N 0.493 120.996 120.500 0.005 0.000 2.628 3538 R HA 0.189 4.529 4.340 -0.000 0.000 0.288 3538 R C 0.115 176.379 176.300 -0.060 0.000 0.980 3538 R CA -0.722 55.364 56.100 -0.022 0.000 0.891 3538 R CB 2.298 32.591 30.300 -0.013 0.000 1.188 3538 R HN 0.047 nan 8.270 nan 0.000 0.450 3539 L N 2.324 123.505 121.223 -0.071 0.000 2.017 3539 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 3539 L C 2.168 178.971 176.870 -0.112 0.000 1.073 3539 L CA 2.449 57.228 54.840 -0.102 0.000 0.745 3539 L CB -0.366 41.642 42.059 -0.085 0.000 0.894 3539 L HN 0.859 nan 8.230 nan 0.000 0.432 3540 S N -2.104 113.552 115.700 -0.074 0.000 2.392 3540 S HA -0.276 4.194 4.470 -0.000 0.000 0.232 3540 S C 1.826 176.384 174.600 -0.069 0.000 1.041 3540 S CA 1.968 60.131 58.200 -0.062 0.000 1.026 3540 S CB -1.436 61.745 63.200 -0.033 0.000 0.845 3540 S HN 0.600 nan 8.310 nan 0.000 0.465 3541 T N 3.994 118.508 114.554 -0.067 0.000 2.668 3541 T HA 0.066 4.416 4.350 -0.000 0.000 0.262 3541 T C 1.961 176.610 174.700 -0.085 0.000 1.045 3541 T CA 1.573 63.636 62.100 -0.061 0.000 1.152 3541 T CB -0.729 68.109 68.868 -0.050 0.000 0.864 3541 T HN 0.744 nan 8.240 nan 0.000 0.419 3542 I N 0.613 121.114 120.570 -0.115 0.000 2.454 3542 I HA -0.076 4.094 4.170 -0.000 0.000 0.254 3542 I C 2.278 178.241 176.117 -0.256 0.000 1.156 3542 I CA 0.849 62.065 61.300 -0.140 0.000 1.433 3542 I CB -1.002 36.938 38.000 -0.099 0.000 1.082 3542 I HN -0.016 nan 8.210 nan 0.000 0.432 3543 V N 3.007 122.727 119.914 -0.323 0.000 2.282 3543 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 3543 V C 1.734 177.745 176.094 -0.138 0.000 1.057 3543 V CA 2.554 64.665 62.300 -0.314 0.000 1.032 3543 V CB -0.932 30.775 31.823 -0.193 0.000 0.645 3543 V HN 0.746 nan 8.190 nan 0.000 0.447 3544 D N -0.719 119.625 120.400 -0.093 0.000 2.501 3544 D HA 0.299 4.939 4.640 -0.000 0.000 0.226 3544 D C 0.462 176.740 176.300 -0.037 0.000 1.198 3544 D CA 0.307 54.279 54.000 -0.047 0.000 0.830 3544 D CB 0.074 40.856 40.800 -0.030 0.000 1.014 3544 D HN 0.369 nan 8.370 nan 0.000 0.496 3545 A N 0.516 123.308 122.820 -0.048 0.000 2.366 3545 A HA 0.226 4.546 4.320 -0.000 0.000 0.249 3545 A C 0.744 178.308 177.584 -0.033 0.000 1.084 3545 A CA -0.269 51.745 52.037 -0.038 0.000 0.794 3545 A CB 0.546 19.519 19.000 -0.045 0.000 1.034 3545 A HN -0.021 nan 8.150 nan 0.000 0.491 3546 D N -0.364 120.018 120.400 -0.030 0.000 2.333 3546 D HA 0.131 4.771 4.640 -0.000 0.000 0.208 3546 D C 0.300 176.571 176.300 -0.049 0.000 0.984 3546 D CA 1.187 55.170 54.000 -0.028 0.000 0.873 3546 D CB 0.233 41.025 40.800 -0.013 0.000 0.935 3546 D HN 0.550 nan 8.370 nan 0.000 0.521 3547 K N 0.154 120.509 120.400 -0.074 0.000 2.609 3547 K HA 0.297 4.617 4.320 -0.000 0.000 0.261 3547 K C -1.886 174.602 176.600 -0.187 0.000 0.945 3547 K CA -0.402 55.795 56.287 -0.149 0.000 0.898 3547 K CB 1.119 33.523 32.500 -0.161 0.000 1.349 3547 K HN -0.198 nan 8.250 nan 0.000 0.420 3548 I N 2.897 123.309 120.570 -0.264 0.000 2.797 3548 I HA 0.493 4.663 4.170 -0.000 0.000 0.307 3548 I C -1.071 174.812 176.117 -0.390 0.000 1.033 3548 I CA -1.082 60.093 61.300 -0.208 0.000 1.071 3548 I CB 1.531 39.482 38.000 -0.081 0.000 1.255 3548 I HN 0.486 nan 8.210 nan 0.000 0.445 3549 Y N 2.776 122.986 120.300 -0.151 0.000 2.462 3549 Y HA 0.468 5.018 4.550 -0.000 0.000 0.346 3549 Y C -0.720 175.271 175.900 0.152 0.000 0.976 3549 Y CA -0.655 57.426 58.100 -0.030 0.000 1.044 3549 Y CB 1.909 40.335 38.460 -0.057 0.000 1.230 3549 Y HN 0.263 nan 8.280 nan 0.000 0.455 3550 F N 4.705 124.707 119.950 0.086 0.000 2.411 3550 F HA 0.615 5.142 4.527 -0.000 0.000 0.352 3550 F C -0.963 174.868 175.800 0.051 0.000 1.123 3550 F CA -2.140 55.879 58.000 0.033 0.000 1.044 3550 F CB 0.475 39.413 39.000 -0.104 0.000 1.135 3550 F HN 0.341 nan 8.300 nan 0.000 0.461 3551 I N 6.020 126.594 120.570 0.006 0.000 2.390 3551 I HA 0.269 4.439 4.170 -0.000 0.000 0.283 3551 I C -0.805 175.070 176.117 -0.403 0.000 1.016 3551 I CA -0.329 60.874 61.300 -0.162 0.000 1.151 3551 I CB 1.276 39.270 38.000 -0.010 0.000 1.293 3551 I HN 0.502 nan 8.210 nan 0.000 0.458 3552 E N 6.442 126.357 120.200 -0.474 0.000 2.176 3552 E HA 0.336 4.686 4.350 -0.000 0.000 0.267 3552 E C -0.723 175.756 176.600 -0.200 0.000 0.893 3552 E CA -0.947 55.206 56.400 -0.411 0.000 0.761 3552 E CB 1.400 30.819 29.700 -0.469 0.000 1.133 3552 E HN 0.289 nan 8.360 nan 0.000 0.409 3553 K N 1.899 122.220 120.400 -0.132 0.000 3.540 3553 K HA -0.277 4.043 4.320 -0.000 0.000 0.274 3553 K C 0.487 177.055 176.600 -0.053 0.000 0.890 3553 K CA 0.741 56.984 56.287 -0.072 0.000 0.701 3553 K CB -1.560 30.907 32.500 -0.055 0.000 1.523 3553 K HN 1.122 nan 8.250 nan 0.000 0.450 3554 G N 0.259 109.031 108.800 -0.046 0.000 2.198 3554 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 3554 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 3554 G C -0.175 174.715 174.900 -0.016 0.000 1.025 3554 G CA 0.888 45.977 45.100 -0.018 0.000 0.769 3554 G HN 0.543 nan 8.290 nan 0.000 0.507 3555 Q N -1.584 118.196 119.800 -0.034 0.000 2.462 3555 Q HA 0.636 4.976 4.340 -0.000 0.000 0.285 3555 Q C -0.221 175.777 176.000 -0.003 0.000 1.035 3555 Q CA -1.032 54.763 55.803 -0.013 0.000 0.799 3555 Q CB 1.923 30.645 28.738 -0.025 0.000 1.452 3555 Q HN 0.300 nan 8.270 nan 0.000 0.404 3556 I N 0.576 121.180 120.570 0.056 0.000 2.440 3556 I HA 0.267 4.437 4.170 -0.000 0.000 0.294 3556 I C 0.433 176.599 176.117 0.082 0.000 0.995 3556 I CA 0.044 61.415 61.300 0.118 0.000 1.306 3556 I CB 1.490 39.637 38.000 0.245 0.000 1.407 3556 I HN 0.734 nan 8.210 nan 0.000 0.501 3557 T N 2.155 116.761 114.554 0.087 0.000 2.986 3557 T HA 0.237 4.587 4.350 -0.000 0.000 0.264 3557 T C 0.413 175.266 174.700 0.256 0.000 0.964 3557 T CA -0.254 61.937 62.100 0.152 0.000 0.895 3557 T CB 0.874 69.818 68.868 0.126 0.000 1.163 3557 T HN 0.771 nan 8.240 nan 0.000 0.517 3558 G N 0.215 109.122 108.800 0.178 0.000 2.638 3558 G HA2 0.538 4.497 3.960 -0.000 0.000 0.302 3558 G HA3 0.538 4.497 3.960 -0.000 0.000 0.302 3558 G C -0.834 174.039 174.900 -0.045 0.000 1.365 3558 G CA -0.527 44.609 45.100 0.059 0.000 0.987 3558 G HN 0.009 nan 8.290 nan 0.000 0.495 3559 S N 0.258 115.871 115.700 -0.144 0.000 2.512 3559 S HA 0.688 5.158 4.470 -0.000 0.000 0.161 3559 S C 0.308 174.716 174.600 -0.321 0.000 1.383 3559 S CA -0.111 57.906 58.200 -0.305 0.000 1.248 3559 S CB 0.609 63.718 63.200 -0.151 0.000 1.488 3559 S HN 1.376 nan 8.310 nan 0.000 0.382 3560 G N 1.543 110.141 108.800 -0.337 0.000 2.554 3560 G HA2 0.494 4.454 3.960 -0.000 0.000 0.306 3560 G HA3 0.494 4.454 3.960 -0.000 0.000 0.306 3560 G C -1.548 173.221 174.900 -0.219 0.000 1.320 3560 G CA -0.980 43.971 45.100 -0.248 0.000 0.800 3560 G HN 0.366 nan 8.290 nan 0.000 0.481 3561 K N -0.851 119.464 120.400 -0.141 0.000 2.355 3561 K HA 0.219 4.539 4.320 -0.000 0.000 0.270 3561 K C 0.952 177.512 176.600 -0.066 0.000 1.003 3561 K CA 0.019 56.258 56.287 -0.080 0.000 0.957 3561 K CB 1.304 33.779 32.500 -0.042 0.000 0.939 3561 K HN 0.634 nan 8.250 nan 0.000 0.482 3562 H N 2.564 121.564 119.070 -0.116 0.000 2.362 3562 H HA -0.222 4.334 4.556 -0.000 0.000 0.294 3562 H C 1.105 176.400 175.328 -0.056 0.000 1.113 3562 H CA 2.774 58.775 56.048 -0.077 0.000 1.253 3562 H CB 0.097 29.873 29.762 0.023 0.000 1.363 3562 H HN 0.780 nan 8.280 nan 0.000 0.494 3563 N N 0.522 119.252 118.700 0.049 0.000 2.205 3563 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 3563 N C 1.550 177.014 175.510 -0.076 0.000 1.015 3563 N CA 1.643 54.688 53.050 -0.007 0.000 0.862 3563 N CB -0.163 38.335 38.487 0.019 0.000 0.986 3563 N HN 0.690 nan 8.380 nan 0.000 0.429 3564 E N 0.438 120.576 120.200 -0.103 0.000 2.102 3564 E HA 0.103 4.453 4.350 -0.000 0.000 0.190 3564 E C 2.133 178.635 176.600 -0.162 0.000 0.971 3564 E CA 0.077 56.410 56.400 -0.111 0.000 0.821 3564 E CB -0.003 29.637 29.700 -0.099 0.000 0.777 3564 E HN 0.204 nan 8.360 nan 0.000 0.460 3565 L N 1.088 122.137 121.223 -0.289 0.000 2.017 3565 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 3565 L C 2.439 179.142 176.870 -0.279 0.000 1.073 3565 L CA 0.922 55.498 54.840 -0.439 0.000 0.745 3565 L CB -0.407 41.023 42.059 -1.048 0.000 0.894 3565 L HN 0.051 nan 8.230 nan 0.000 0.432 3566 V N -0.256 119.510 119.914 -0.247 0.000 2.720 3566 V HA -0.221 3.899 4.120 -0.000 0.000 0.256 3566 V C 2.353 178.431 176.094 -0.027 0.000 1.082 3566 V CA 1.597 63.861 62.300 -0.059 0.000 1.101 3566 V CB -0.918 30.797 31.823 -0.179 0.000 0.693 3566 V HN 0.488 nan 8.190 nan 0.000 0.479 3567 A N -0.720 122.068 122.820 -0.054 0.000 2.169 3567 A HA 0.063 4.383 4.320 -0.000 0.000 0.210 3567 A C 2.092 179.671 177.584 -0.009 0.000 1.168 3567 A CA 1.126 53.149 52.037 -0.024 0.000 0.813 3567 A CB -0.063 18.917 19.000 -0.033 0.000 0.861 3567 A HN 0.458 nan 8.150 nan 0.000 0.481 3568 T N -1.574 112.976 114.554 -0.007 0.000 3.054 3568 T HA 0.184 4.534 4.350 -0.000 0.000 0.255 3568 T C -0.068 174.656 174.700 0.040 0.000 1.035 3568 T CA 0.286 62.387 62.100 0.002 0.000 0.941 3568 T CB -0.192 68.668 68.868 -0.013 0.000 1.026 3568 T HN 0.569 nan 8.240 nan 0.000 0.533 3569 H N 0.988 120.053 119.070 -0.008 0.000 2.917 3569 H HA 0.298 4.854 4.556 -0.000 0.000 0.279 3569 H C -2.394 172.992 175.328 0.095 0.000 1.211 3569 H CA -1.776 54.305 56.048 0.055 0.000 1.534 3569 H CB 1.655 31.449 29.762 0.054 0.000 1.581 3569 H HN -0.144 nan 8.280 nan 0.000 0.510 3570 P HA -0.156 nan 4.420 nan 0.000 0.222 3570 P C 0.809 178.240 177.300 0.218 0.000 1.142 3570 P CA 1.153 64.337 63.100 0.141 0.000 0.788 3570 P CB 0.299 32.039 31.700 0.068 0.000 0.767 3571 L N -3.901 117.566 121.223 0.408 0.000 2.463 3571 L HA 0.016 4.356 4.340 -0.000 0.000 0.219 3571 L C 2.248 179.360 176.870 0.404 0.000 1.088 3571 L CA 0.377 55.487 54.840 0.449 0.000 0.849 3571 L CB -0.492 41.897 42.059 0.550 0.000 1.012 3571 L HN -0.058 nan 8.230 nan 0.000 0.468 3572 Y N 1.171 121.537 120.300 0.111 0.000 2.153 3572 Y HA -0.180 4.370 4.550 -0.000 0.000 0.289 3572 Y C 2.526 178.321 175.900 -0.175 0.000 1.127 3572 Y CA 1.450 59.262 58.100 -0.480 0.000 1.131 3572 Y CB -0.189 37.894 38.460 -0.630 0.000 0.995 3572 Y HN 0.066 nan 8.280 nan 0.000 0.505 3573 A N 0.389 123.229 122.820 0.033 0.000 2.024 3573 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 3573 A C 2.275 179.832 177.584 -0.045 0.000 1.164 3573 A CA 1.889 53.903 52.037 -0.039 0.000 0.643 3573 A CB -0.770 18.251 19.000 0.035 0.000 0.806 3573 A HN 0.556 nan 8.150 nan 0.000 0.451 3574 K N -1.731 118.688 120.400 0.031 0.000 2.025 3574 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 3574 K C 1.948 178.561 176.600 0.022 0.000 1.049 3574 K CA 1.647 57.962 56.287 0.047 0.000 0.933 3574 K CB -0.411 32.156 32.500 0.111 0.000 0.714 3574 K HN 0.472 nan 8.250 nan 0.000 0.438 3575 Y N 1.256 121.506 120.300 -0.083 0.000 2.128 3575 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 3575 Y C 1.831 177.624 175.900 -0.178 0.000 1.154 3575 Y CA 1.585 59.623 58.100 -0.104 0.000 1.149 3575 Y CB -0.307 38.083 38.460 -0.116 0.000 0.976 3575 Y HN -0.140 nan 8.280 nan 0.000 0.505 3576 V N -1.096 118.617 119.914 -0.336 0.000 2.515 3576 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 3576 V C 2.474 178.422 176.094 -0.243 0.000 1.058 3576 V CA 2.048 64.132 62.300 -0.360 0.000 1.064 3576 V CB -0.706 30.900 31.823 -0.362 0.000 0.675 3576 V HN 0.472 nan 8.190 nan 0.000 0.461 3577 S N -1.313 114.285 115.700 -0.171 0.000 2.470 3577 S HA -0.005 4.465 4.470 -0.000 0.000 0.222 3577 S C 1.775 176.307 174.600 -0.114 0.000 1.024 3577 S CA 0.674 58.806 58.200 -0.113 0.000 0.931 3577 S CB 0.176 63.338 63.200 -0.064 0.000 0.791 3577 S HN 0.718 nan 8.310 nan 0.000 0.513 3578 E N 0.357 120.477 120.200 -0.132 0.000 2.065 3578 E HA 0.088 4.438 4.350 -0.000 0.000 0.191 3578 E C 1.974 178.486 176.600 -0.148 0.000 0.960 3578 E CA 0.502 56.838 56.400 -0.106 0.000 0.824 3578 E CB -0.081 29.585 29.700 -0.057 0.000 0.793 3578 E HN 0.433 nan 8.360 nan 0.000 0.459 3579 Q N -0.068 119.581 119.800 -0.251 0.000 2.384 3579 Q HA 0.093 4.433 4.340 -0.000 0.000 0.207 3579 Q C 1.534 177.303 176.000 -0.385 0.000 0.904 3579 Q CA 0.104 55.735 55.803 -0.287 0.000 0.933 3579 Q CB 0.596 29.173 28.738 -0.268 0.000 1.077 3579 Q HN 0.088 nan 8.270 nan 0.000 0.522 3580 L N -0.585 120.336 121.223 -0.502 0.000 2.590 3580 L HA 0.103 4.443 4.340 -0.000 0.000 0.227 3580 L C 1.810 178.565 176.870 -0.192 0.000 1.099 3580 L CA 0.929 55.539 54.840 -0.383 0.000 0.872 3580 L CB 0.255 42.015 42.059 -0.498 0.000 1.088 3580 L HN -0.006 nan 8.230 nan 0.000 0.479 3581 T N -0.621 113.832 114.554 -0.168 0.000 2.737 3581 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 3581 T C 0.815 175.473 174.700 -0.071 0.000 1.040 3581 T CA 1.110 63.147 62.100 -0.104 0.000 1.142 3581 T CB -0.243 68.572 68.868 -0.088 0.000 0.861 3581 T HN 0.144 nan 8.240 nan 0.000 0.456 3582 V N 0.000 119.873 119.914 -0.068 0.000 2.409 3582 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 3582 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 3582 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 3582 V HN 0.000 nan 8.190 nan 0.000 0.556