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 1gud_1_B DATA FIRST_RESID 1 DATA SEQUENCE AAEYAVVLKT LSNPFWVDMK KGIEDEAKTL GVSVDIFASP SEGDFQSQLQ DATA SEQUENCE LFEDLSNKNY KGIAFAPLSS VNLVMPVARA WKKGIYLVNL DEKIDMDNLK DATA SEQUENCE KAGGNVEAFV TTDNVAVGAK GASFIIDKLG AEGGEVAIIE GKAGNASGEA DATA SEQUENCE RRNGATEAFK KASQIKLVAS QPADWDRIKA LDVATNVLQR NPNIKAIYCA DATA SEQUENCE NDTMAMGVAQ AVANAGKTGK VLVVGTDGIP EARKMVEAGQ MTATVAQNPA DATA SEQUENCE DIGATGLKLM VDAEKSGKVI PLDKAPEFKL VDSILVTQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 A N 1.907 124.752 122.820 0.042 0.000 2.350 2 A HA 0.545 4.866 4.320 0.002 0.000 0.293 2 A C -0.345 177.255 177.584 0.026 0.000 1.231 2 A CA 0.017 52.072 52.037 0.031 0.000 0.883 2 A CB -0.203 18.891 19.000 0.156 0.000 1.133 2 A HN 0.321 nan 8.150 nan 0.000 0.533 3 E N 1.964 122.093 120.200 -0.118 0.000 2.175 3 E HA 0.451 4.802 4.350 0.002 0.000 0.278 3 E C -1.476 175.066 176.600 -0.096 0.000 0.969 3 E CA -0.045 56.363 56.400 0.013 0.000 0.796 3 E CB 1.518 31.214 29.700 -0.006 0.000 1.104 3 E HN 0.641 nan 8.360 nan 0.000 0.395 4 Y N 0.070 120.524 120.300 0.257 0.000 2.524 4 Y HA 0.579 5.130 4.550 0.001 0.000 0.344 4 Y C 0.172 176.021 175.900 -0.085 0.000 1.012 4 Y CA -0.889 57.294 58.100 0.139 0.000 1.068 4 Y CB 2.122 40.620 38.460 0.064 0.000 1.249 4 Y HN 0.554 nan 8.280 nan 0.000 0.468 5 A N 1.404 124.079 122.820 -0.242 0.000 2.380 5 A HA 0.920 5.241 4.320 0.002 0.000 0.315 5 A C -1.657 175.832 177.584 -0.158 0.000 1.101 5 A CA -0.747 51.006 52.037 -0.474 0.000 0.771 5 A CB 1.319 19.684 19.000 -1.057 0.000 1.287 5 A HN 0.482 nan 8.150 nan 0.000 0.436 6 V N 1.170 121.013 119.914 -0.118 0.000 2.686 6 V HA 0.460 4.581 4.120 0.002 0.000 0.306 6 V C -0.814 175.304 176.094 0.040 0.000 1.065 6 V CA -0.537 61.763 62.300 0.001 0.000 0.894 6 V CB 1.757 33.580 31.823 -0.000 0.000 1.004 6 V HN 0.672 nan 8.190 nan 0.000 0.424 7 V N 6.285 126.277 119.914 0.130 0.000 2.357 7 V HA 0.510 4.631 4.120 0.002 0.000 0.284 7 V C -0.064 176.092 176.094 0.104 0.000 1.018 7 V CA -0.277 62.117 62.300 0.156 0.000 0.841 7 V CB 1.391 33.363 31.823 0.248 0.000 0.991 7 V HN 0.642 nan 8.190 nan 0.000 0.437 8 L N 3.794 125.016 121.223 -0.001 0.000 2.376 8 L HA 0.546 4.887 4.340 0.002 0.000 0.267 8 L C 1.473 178.093 176.870 -0.416 0.000 1.035 8 L CA -0.852 53.861 54.840 -0.212 0.000 0.800 8 L CB 1.116 43.093 42.059 -0.136 0.000 1.290 8 L HN 0.488 nan 8.230 nan 0.000 0.462 9 K N -0.569 119.254 120.400 -0.962 0.000 2.026 9 K HA -0.052 4.269 4.320 0.002 0.000 0.208 9 K C 0.583 176.904 176.600 -0.465 0.000 1.048 9 K CA 1.391 57.249 56.287 -0.714 0.000 0.929 9 K CB 0.043 32.020 32.500 -0.872 0.000 0.713 9 K HN 0.662 nan 8.250 nan 0.000 0.439 10 T N -1.646 112.558 114.554 -0.583 0.000 2.769 10 T HA 0.395 4.746 4.350 0.002 0.000 0.306 10 T C -1.182 173.483 174.700 -0.058 0.000 1.400 10 T CA -0.756 61.227 62.100 -0.194 0.000 1.007 10 T CB 1.113 69.942 68.868 -0.064 0.000 1.392 10 T HN 0.009 nan 8.240 nan 0.000 0.500 11 L N 2.226 123.484 121.223 0.058 0.000 3.202 11 L HA 0.339 4.680 4.340 0.002 0.000 0.278 11 L C 1.233 178.183 176.870 0.134 0.000 1.268 11 L CA -0.116 54.802 54.840 0.129 0.000 1.034 11 L CB 0.646 42.765 42.059 0.100 0.000 1.407 11 L HN 0.529 nan 8.230 nan 0.000 0.581 12 S N -0.740 115.043 115.700 0.139 0.000 2.540 12 S HA 0.132 4.602 4.470 0.002 0.000 0.218 12 S C 0.559 175.249 174.600 0.151 0.000 0.977 12 S CA -0.141 58.133 58.200 0.123 0.000 0.918 12 S CB 0.012 63.269 63.200 0.094 0.000 0.806 12 S HN 0.403 nan 8.310 nan 0.000 0.496 13 N N 1.191 120.030 118.700 0.232 0.000 2.314 13 N HA 0.271 5.012 4.740 0.002 0.000 0.304 13 N C -2.650 172.987 175.510 0.211 0.000 1.073 13 N CA -1.922 51.268 53.050 0.233 0.000 0.822 13 N CB 2.105 40.793 38.487 0.335 0.000 1.280 13 N HN -0.254 nan 8.380 nan 0.000 0.489 14 P HA -0.099 nan 4.420 nan 0.000 0.216 14 P C 1.152 178.485 177.300 0.054 0.000 1.150 14 P CA 1.004 64.153 63.100 0.081 0.000 0.843 14 P CB 0.001 31.733 31.700 0.054 0.000 0.787 15 F N -1.267 118.599 119.950 -0.139 0.000 2.095 15 F HA -0.185 4.343 4.527 0.001 0.000 0.298 15 F C 1.790 177.373 175.800 -0.361 0.000 1.104 15 F CA 1.600 59.392 58.000 -0.346 0.000 1.232 15 F CB -0.768 37.879 39.000 -0.589 0.000 0.987 15 F HN -0.103 nan 8.300 nan 0.000 0.475 16 W N -0.764 120.647 121.300 0.185 0.000 2.476 16 W HA -0.012 4.649 4.660 0.001 0.000 0.281 16 W C 2.280 178.790 176.519 -0.014 0.000 1.230 16 W CA 0.893 58.288 57.345 0.082 0.000 1.287 16 W CB -0.812 28.745 29.460 0.161 0.000 1.108 16 W HN -0.258 nan 8.180 nan 0.000 0.567 17 V N 0.563 120.588 119.914 0.186 0.000 2.515 17 V HA -0.258 3.863 4.120 0.002 0.000 0.250 17 V C 1.717 177.807 176.094 -0.006 0.000 1.058 17 V CA 1.945 64.295 62.300 0.084 0.000 1.064 17 V CB -0.727 31.144 31.823 0.079 0.000 0.675 17 V HN 0.054 nan 8.190 nan 0.000 0.461 18 D N -0.441 119.913 120.400 -0.076 0.000 2.117 18 D HA -0.206 4.434 4.640 0.002 0.000 0.197 18 D C 2.034 178.225 176.300 -0.182 0.000 0.987 18 D CA 1.475 55.388 54.000 -0.145 0.000 0.829 18 D CB -0.231 40.444 40.800 -0.210 0.000 0.961 18 D HN 0.377 nan 8.370 nan 0.000 0.460 19 M N 0.509 119.966 119.600 -0.238 0.000 2.117 19 M HA -0.198 4.283 4.480 0.002 0.000 0.262 19 M C 2.064 178.324 176.300 -0.065 0.000 1.065 19 M CA 1.498 56.683 55.300 -0.192 0.000 1.114 19 M CB 0.101 32.593 32.600 -0.178 0.000 1.361 19 M HN -0.174 nan 8.290 nan 0.000 0.408 20 K N 0.330 120.725 120.400 -0.008 0.000 2.063 20 K HA -0.222 4.099 4.320 0.002 0.000 0.208 20 K C 1.769 178.348 176.600 -0.035 0.000 1.048 20 K CA 1.841 58.124 56.287 -0.006 0.000 0.928 20 K CB -0.049 32.461 32.500 0.016 0.000 0.713 20 K HN 0.345 nan 8.250 nan 0.000 0.442 21 K N -0.340 120.034 120.400 -0.043 0.000 2.057 21 K HA -0.091 4.230 4.320 0.002 0.000 0.207 21 K C 2.226 178.791 176.600 -0.058 0.000 1.049 21 K CA 1.393 57.652 56.287 -0.048 0.000 0.931 21 K CB -0.335 32.137 32.500 -0.048 0.000 0.714 21 K HN 0.382 nan 8.250 nan 0.000 0.440 22 G N 1.365 110.119 108.800 -0.077 0.000 2.418 22 G HA2 -0.231 3.729 3.960 0.002 0.000 0.217 22 G HA3 -0.231 3.729 3.960 0.002 0.000 0.217 22 G C 1.511 176.368 174.900 -0.071 0.000 1.158 22 G CA 0.778 45.829 45.100 -0.083 0.000 0.771 22 G HN 0.141 nan 8.290 nan 0.000 0.545 23 I N 0.340 120.872 120.570 -0.064 0.000 2.202 23 I HA -0.096 4.075 4.170 0.002 0.000 0.242 23 I C 2.752 178.837 176.117 -0.054 0.000 1.091 23 I CA 1.069 62.334 61.300 -0.058 0.000 1.368 23 I CB -0.259 37.713 38.000 -0.046 0.000 1.058 23 I HN 0.225 nan 8.210 nan 0.000 0.410 24 E N 0.808 120.979 120.200 -0.048 0.000 2.085 24 E HA -0.252 4.099 4.350 0.002 0.000 0.194 24 E C 1.709 178.286 176.600 -0.038 0.000 0.994 24 E CA 1.527 57.903 56.400 -0.040 0.000 0.801 24 E CB -0.094 29.583 29.700 -0.038 0.000 0.743 24 E HN 0.443 nan 8.360 nan 0.000 0.453 25 D N 0.248 120.622 120.400 -0.042 0.000 2.117 25 D HA -0.155 4.486 4.640 0.002 0.000 0.198 25 D C 1.909 178.183 176.300 -0.044 0.000 0.982 25 D CA 1.004 54.980 54.000 -0.040 0.000 0.828 25 D CB -0.128 40.646 40.800 -0.044 0.000 0.967 25 D HN 0.078 nan 8.370 nan 0.000 0.464 26 E N 0.774 120.942 120.200 -0.053 0.000 2.106 26 E HA -0.035 4.316 4.350 0.002 0.000 0.192 26 E C 1.881 178.446 176.600 -0.059 0.000 0.984 26 E CA 1.183 57.548 56.400 -0.060 0.000 0.806 26 E CB -0.256 29.400 29.700 -0.073 0.000 0.750 26 E HN 0.137 nan 8.360 nan 0.000 0.458 27 A N 0.895 123.681 122.820 -0.055 0.000 1.940 27 A HA -0.236 4.085 4.320 0.002 0.000 0.219 27 A C 2.034 179.603 177.584 -0.025 0.000 1.176 27 A CA 1.867 53.878 52.037 -0.044 0.000 0.631 27 A CB -0.442 18.543 19.000 -0.025 0.000 0.814 27 A HN 0.212 nan 8.150 nan 0.000 0.446 28 K N -0.980 119.406 120.400 -0.023 0.000 2.057 28 K HA -0.091 4.230 4.320 0.002 0.000 0.207 28 K C 2.117 178.707 176.600 -0.018 0.000 1.049 28 K CA 1.722 58.000 56.287 -0.015 0.000 0.931 28 K CB -0.462 32.028 32.500 -0.017 0.000 0.714 28 K HN 0.461 nan 8.250 nan 0.000 0.440 29 T N 1.960 116.498 114.554 -0.027 0.000 2.720 29 T HA -0.106 4.245 4.350 0.002 0.000 0.268 29 T C 1.714 176.397 174.700 -0.029 0.000 1.037 29 T CA 1.089 63.172 62.100 -0.029 0.000 1.144 29 T CB -0.096 68.750 68.868 -0.036 0.000 0.864 29 T HN 0.128 nan 8.240 nan 0.000 0.444 30 L N 0.204 121.405 121.223 -0.036 0.000 2.492 30 L HA 0.220 4.561 4.340 0.002 0.000 0.223 30 L C 1.836 178.695 176.870 -0.019 0.000 1.132 30 L CA 0.379 55.195 54.840 -0.040 0.000 0.850 30 L CB -0.538 41.478 42.059 -0.071 0.000 0.966 30 L HN 0.512 nan 8.230 nan 0.000 0.454 31 G N 1.203 109.998 108.800 -0.007 0.000 2.198 31 G HA2 -0.236 3.725 3.960 0.002 0.000 0.257 31 G HA3 -0.236 3.725 3.960 0.002 0.000 0.257 31 G C 0.117 175.040 174.900 0.038 0.000 1.042 31 G CA 0.369 45.476 45.100 0.012 0.000 0.791 31 G HN 0.296 nan 8.290 nan 0.000 0.502 32 V N -3.557 116.383 119.914 0.044 0.000 3.019 32 V HA 0.956 5.077 4.120 0.002 0.000 0.317 32 V C 0.339 176.502 176.094 0.115 0.000 1.094 32 V CA -0.489 61.880 62.300 0.115 0.000 1.000 32 V CB 2.087 33.999 31.823 0.149 0.000 1.060 32 V HN 0.519 nan 8.190 nan 0.000 0.443 33 S N 1.138 116.942 115.700 0.173 0.000 2.489 33 S HA 0.817 5.288 4.470 0.002 0.000 0.291 33 S C -0.539 174.174 174.600 0.188 0.000 1.151 33 S CA -0.495 57.787 58.200 0.137 0.000 1.082 33 S CB 1.401 64.669 63.200 0.114 0.000 1.019 33 S HN 0.839 nan 8.310 nan 0.000 0.492 34 V N 2.934 122.912 119.914 0.107 0.000 2.686 34 V HA 0.434 4.555 4.120 0.002 0.000 0.306 34 V C -1.147 174.938 176.094 -0.016 0.000 1.065 34 V CA -0.951 61.396 62.300 0.079 0.000 0.894 34 V CB 2.226 34.068 31.823 0.032 0.000 1.004 34 V HN 0.734 nan 8.190 nan 0.000 0.424 35 D N 4.259 124.615 120.400 -0.074 0.000 2.344 35 D HA 0.631 5.272 4.640 0.002 0.000 0.239 35 D C -0.638 175.329 176.300 -0.555 0.000 1.064 35 D CA -0.016 53.796 54.000 -0.313 0.000 0.829 35 D CB 2.396 43.114 40.800 -0.136 0.000 1.129 35 D HN 0.362 nan 8.370 nan 0.000 0.506 36 I N 2.654 122.810 120.570 -0.690 0.000 2.406 36 I HA 0.417 4.588 4.170 0.002 0.000 0.290 36 I C -0.476 175.251 176.117 -0.650 0.000 0.999 36 I CA -0.566 60.447 61.300 -0.478 0.000 1.124 36 I CB 0.942 38.812 38.000 -0.216 0.000 1.289 36 I HN 0.130 nan 8.210 nan 0.000 0.441 37 F N 3.812 123.758 119.950 -0.006 0.000 2.603 37 F HA 0.864 5.392 4.527 0.001 0.000 0.317 37 F C 0.200 175.994 175.800 -0.010 0.000 1.066 37 F CA -0.803 57.194 58.000 -0.004 0.000 0.941 37 F CB 1.982 40.974 39.000 -0.014 0.000 1.291 37 F HN 0.442 nan 8.300 nan 0.000 0.472 38 A N 0.313 123.266 122.820 0.221 0.000 2.486 38 A HA 0.769 5.090 4.320 0.002 0.000 0.289 38 A C -0.791 176.842 177.584 0.082 0.000 1.176 38 A CA -0.710 51.385 52.037 0.096 0.000 0.757 38 A CB 1.006 20.020 19.000 0.023 0.000 1.337 38 A HN 0.767 nan 8.150 nan 0.000 0.423 39 S N 0.685 116.409 115.700 0.041 0.000 2.579 39 S HA 0.351 4.822 4.470 0.002 0.000 0.275 39 S C -1.598 173.017 174.600 0.025 0.000 1.345 39 S CA -0.328 57.889 58.200 0.029 0.000 1.031 39 S CB 0.281 63.500 63.200 0.031 0.000 0.892 39 S HN 0.557 nan 8.310 nan 0.000 0.529 40 P HA 0.089 nan 4.420 nan 0.000 0.229 40 P C -0.188 177.122 177.300 0.016 0.000 1.160 40 P CA 0.328 63.435 63.100 0.013 0.000 0.777 40 P CB 0.047 31.746 31.700 -0.001 0.000 0.814 41 S N 0.766 116.476 115.700 0.016 0.000 2.498 41 S HA 0.225 4.696 4.470 0.002 0.000 0.324 41 S C -0.200 174.413 174.600 0.021 0.000 1.071 41 S CA -0.416 57.794 58.200 0.016 0.000 1.113 41 S CB 1.067 64.273 63.200 0.011 0.000 0.976 41 S HN -0.013 nan 8.310 nan 0.000 0.462 42 E N 2.126 122.339 120.200 0.021 0.000 2.498 42 E HA 0.302 4.653 4.350 0.002 0.000 0.252 42 E C 1.283 177.900 176.600 0.027 0.000 1.025 42 E CA 1.297 57.712 56.400 0.025 0.000 0.938 42 E CB -0.305 29.411 29.700 0.027 0.000 0.947 42 E HN 0.880 nan 8.360 nan 0.000 0.478 43 G N 4.082 112.906 108.800 0.040 0.000 2.189 43 G HA2 -0.365 3.596 3.960 0.002 0.000 0.267 43 G HA3 -0.365 3.596 3.960 0.002 0.000 0.267 43 G C 0.057 175.018 174.900 0.103 0.000 0.975 43 G CA 0.314 45.455 45.100 0.069 0.000 0.644 43 G HN 0.677 nan 8.290 nan 0.000 0.537 44 D N -0.275 120.173 120.400 0.079 0.000 2.316 44 D HA 0.532 5.173 4.640 0.002 0.000 0.245 44 D C 1.513 177.940 176.300 0.212 0.000 1.171 44 D CA -0.735 53.306 54.000 0.068 0.000 0.856 44 D CB 0.019 40.835 40.800 0.027 0.000 1.090 44 D HN -0.067 nan 8.370 nan 0.000 0.476 45 F N 2.173 122.114 119.950 -0.016 0.000 2.126 45 F HA -0.124 4.404 4.527 0.001 0.000 0.299 45 F C 2.325 178.113 175.800 -0.020 0.000 1.096 45 F CA 0.837 58.825 58.000 -0.020 0.000 1.255 45 F CB -1.061 37.926 39.000 -0.021 0.000 0.997 45 F HN 0.498 nan 8.300 nan 0.000 0.479 46 Q N 0.166 120.076 119.800 0.184 0.000 2.123 46 Q HA -0.127 4.213 4.340 0.002 0.000 0.199 46 Q C 2.422 178.461 176.000 0.065 0.000 0.966 46 Q CA 1.916 57.775 55.803 0.094 0.000 0.845 46 Q CB -0.517 28.253 28.738 0.053 0.000 0.907 46 Q HN 0.194 nan 8.270 nan 0.000 0.439 47 S N -0.607 115.130 115.700 0.062 0.000 2.368 47 S HA -0.213 4.258 4.470 0.002 0.000 0.225 47 S C 1.896 176.525 174.600 0.048 0.000 1.030 47 S CA 1.523 59.749 58.200 0.043 0.000 0.999 47 S CB -0.297 62.923 63.200 0.033 0.000 0.844 47 S HN 0.620 nan 8.310 nan 0.000 0.459 48 Q N -0.181 119.658 119.800 0.065 0.000 2.119 48 Q HA -0.120 4.221 4.340 0.002 0.000 0.201 48 Q C 2.181 178.225 176.000 0.074 0.000 0.972 48 Q CA 1.462 57.303 55.803 0.064 0.000 0.847 48 Q CB -0.230 28.538 28.738 0.049 0.000 0.903 48 Q HN 0.569 nan 8.270 nan 0.000 0.433 49 L N 0.872 122.125 121.223 0.050 0.000 2.046 49 L HA -0.194 4.147 4.340 0.002 0.000 0.208 49 L C 2.312 179.224 176.870 0.071 0.000 1.077 49 L CA 2.091 56.950 54.840 0.031 0.000 0.747 49 L CB -0.719 41.342 42.059 0.002 0.000 0.896 49 L HN 0.197 nan 8.230 nan 0.000 0.432 50 Q N -0.570 119.262 119.800 0.052 0.000 2.124 50 Q HA -0.195 4.146 4.340 0.002 0.000 0.202 50 Q C 2.104 178.129 176.000 0.042 0.000 0.977 50 Q CA 2.136 57.964 55.803 0.041 0.000 0.850 50 Q CB -0.654 28.096 28.738 0.020 0.000 0.901 50 Q HN 0.562 nan 8.270 nan 0.000 0.429 51 L N -0.372 120.875 121.223 0.040 0.000 2.012 51 L HA -0.100 4.241 4.340 0.002 0.000 0.210 51 L C 2.030 178.927 176.870 0.045 0.000 1.073 51 L CA 1.906 56.751 54.840 0.010 0.000 0.748 51 L CB -1.006 41.061 42.059 0.013 0.000 0.891 51 L HN 0.354 nan 8.230 nan 0.000 0.431 52 F N 0.723 120.657 119.950 -0.028 0.000 2.102 52 F HA -0.201 4.327 4.527 0.002 0.000 0.298 52 F C 2.397 178.182 175.800 -0.024 0.000 1.105 52 F CA 2.056 60.037 58.000 -0.032 0.000 1.239 52 F CB -0.325 38.629 39.000 -0.077 0.000 0.991 52 F HN 0.252 nan 8.300 nan 0.000 0.474 53 E N -0.094 120.255 120.200 0.248 0.000 2.070 53 E HA -0.259 4.092 4.350 0.002 0.000 0.197 53 E C 1.884 178.514 176.600 0.049 0.000 1.004 53 E CA 1.616 58.105 56.400 0.147 0.000 0.805 53 E CB -0.372 29.384 29.700 0.093 0.000 0.744 53 E HN 0.456 nan 8.360 nan 0.000 0.451 54 D N 0.612 121.022 120.400 0.017 0.000 2.149 54 D HA -0.135 4.505 4.640 0.002 0.000 0.198 54 D C 2.125 178.421 176.300 -0.006 0.000 0.990 54 D CA 0.816 54.809 54.000 -0.012 0.000 0.839 54 D CB -0.207 40.566 40.800 -0.044 0.000 0.948 54 D HN 0.165 nan 8.370 nan 0.000 0.460 55 L N 0.214 121.416 121.223 -0.035 0.000 2.044 55 L HA -0.112 4.229 4.340 0.002 0.000 0.205 55 L C 2.545 179.452 176.870 0.062 0.000 1.075 55 L CA 0.876 55.735 54.840 0.033 0.000 0.747 55 L CB -0.494 41.474 42.059 -0.152 0.000 0.903 55 L HN -0.022 nan 8.230 nan 0.000 0.435 56 S N 0.213 115.857 115.700 -0.094 0.000 2.400 56 S HA -0.169 4.302 4.470 0.002 0.000 0.232 56 S C 1.701 176.314 174.600 0.021 0.000 1.025 56 S CA 1.457 59.633 58.200 -0.041 0.000 0.993 56 S CB -0.265 62.936 63.200 0.001 0.000 0.808 56 S HN 0.426 nan 8.310 nan 0.000 0.478 57 N N 0.738 119.450 118.700 0.019 0.000 2.515 57 N HA 0.095 4.836 4.740 0.002 0.000 0.185 57 N C 0.944 176.448 175.510 -0.011 0.000 1.109 57 N CA 0.507 53.562 53.050 0.007 0.000 0.903 57 N CB 0.007 38.498 38.487 0.006 0.000 0.969 57 N HN 0.517 nan 8.380 nan 0.000 0.450 58 K N 0.616 121.014 120.400 -0.004 0.000 2.372 58 K HA 0.170 4.491 4.320 0.002 0.000 0.200 58 K C -0.342 176.160 176.600 -0.164 0.000 1.022 58 K CA -0.162 56.075 56.287 -0.084 0.000 1.125 58 K CB 0.339 32.775 32.500 -0.106 0.000 0.855 58 K HN 0.019 nan 8.250 nan 0.000 0.524 59 N N 0.803 119.457 118.700 -0.077 0.000 2.738 59 N HA -0.210 4.531 4.740 0.002 0.000 0.249 59 N C -0.983 174.438 175.510 -0.148 0.000 1.047 59 N CA 0.849 53.846 53.050 -0.089 0.000 0.707 59 N CB -1.850 36.578 38.487 -0.097 0.000 0.937 59 N HN 0.219 nan 8.380 nan 0.000 0.545 60 Y N 0.976 121.226 120.300 -0.083 0.000 2.550 60 Y HA 0.001 4.552 4.550 0.001 0.000 0.343 60 Y C 2.119 177.930 175.900 -0.147 0.000 1.245 60 Y CA 0.338 58.367 58.100 -0.118 0.000 1.462 60 Y CB 0.653 39.060 38.460 -0.088 0.000 1.340 60 Y HN -0.016 nan 8.280 nan 0.000 0.604 61 K N 1.054 121.387 120.400 -0.110 0.000 2.103 61 K HA 0.066 4.387 4.320 0.002 0.000 0.204 61 K C 0.604 177.254 176.600 0.082 0.000 1.052 61 K CA 1.015 57.234 56.287 -0.112 0.000 0.945 61 K CB 0.024 32.316 32.500 -0.347 0.000 0.722 61 K HN 0.853 nan 8.250 nan 0.000 0.443 62 G N 0.298 109.134 108.800 0.059 0.000 2.696 62 G HA2 0.604 4.565 3.960 0.002 0.000 0.295 62 G HA3 0.604 4.565 3.960 0.002 0.000 0.295 62 G C -1.475 173.591 174.900 0.277 0.000 1.398 62 G CA -0.693 44.627 45.100 0.367 0.000 0.920 62 G HN -0.005 nan 8.290 nan 0.000 0.492 63 I N 0.998 121.720 120.570 0.254 0.000 2.478 63 I HA 0.560 4.731 4.170 0.002 0.000 0.287 63 I C 0.256 176.571 176.117 0.331 0.000 1.042 63 I CA -0.895 60.504 61.300 0.165 0.000 1.067 63 I CB 2.145 40.133 38.000 -0.020 0.000 1.233 63 I HN 0.651 nan 8.210 nan 0.000 0.431 64 A N 6.604 129.580 122.820 0.260 0.000 2.312 64 A HA 0.936 5.257 4.320 0.002 0.000 0.328 64 A C -0.945 176.843 177.584 0.340 0.000 1.158 64 A CA -0.294 51.895 52.037 0.253 0.000 0.821 64 A CB 0.753 19.821 19.000 0.114 0.000 1.170 64 A HN 0.645 nan 8.150 nan 0.000 0.490 65 F N -0.755 119.313 119.950 0.197 0.000 2.615 65 F HA 0.724 5.252 4.527 0.001 0.000 0.312 65 F C -0.336 175.559 175.800 0.159 0.000 1.119 65 F CA -1.039 57.078 58.000 0.196 0.000 0.979 65 F CB 1.419 40.604 39.000 0.309 0.000 1.266 65 F HN 0.661 nan 8.300 nan 0.000 0.444 66 A N 4.618 127.541 122.820 0.171 0.000 2.394 66 A HA 0.712 5.033 4.320 0.002 0.000 0.333 66 A C -2.876 174.761 177.584 0.088 0.000 1.397 66 A CA -1.784 50.315 52.037 0.103 0.000 0.884 66 A CB -0.049 18.992 19.000 0.068 0.000 1.147 66 A HN 0.505 nan 8.150 nan 0.000 0.505 67 P HA 0.148 nan 4.420 nan 0.000 0.275 67 P C 0.740 177.996 177.300 -0.074 0.000 1.227 67 P CA -0.257 62.881 63.100 0.063 0.000 0.781 67 P CB 1.112 32.864 31.700 0.086 0.000 0.906 68 L N 0.594 121.714 121.223 -0.172 0.000 2.275 68 L HA -0.046 4.295 4.340 0.002 0.000 0.215 68 L C 1.467 178.113 176.870 -0.374 0.000 1.119 68 L CA 1.483 56.199 54.840 -0.207 0.000 0.790 68 L CB -0.227 41.752 42.059 -0.133 0.000 0.919 68 L HN 0.488 nan 8.230 nan 0.000 0.443 69 S N -2.382 113.000 115.700 -0.530 0.000 2.607 69 S HA 0.225 4.696 4.470 0.002 0.000 0.273 69 S C 0.897 175.332 174.600 -0.274 0.000 1.148 69 S CA -0.118 57.799 58.200 -0.471 0.000 0.833 69 S CB 1.619 64.294 63.200 -0.874 0.000 1.130 69 S HN 0.152 nan 8.310 nan 0.000 0.470 70 S N 1.331 116.926 115.700 -0.176 0.000 2.419 70 S HA -0.116 4.355 4.470 0.002 0.000 0.233 70 S C 1.830 176.343 174.600 -0.145 0.000 1.016 70 S CA 1.660 59.780 58.200 -0.133 0.000 0.974 70 S CB -1.056 62.083 63.200 -0.101 0.000 0.786 70 S HN 1.347 nan 8.310 nan 0.000 0.492 71 V N 1.533 121.346 119.914 -0.169 0.000 3.174 71 V HA 0.053 4.174 4.120 0.002 0.000 0.254 71 V C 2.180 178.179 176.094 -0.159 0.000 1.120 71 V CA 1.015 63.235 62.300 -0.133 0.000 1.114 71 V CB -0.975 30.807 31.823 -0.068 0.000 0.756 71 V HN 0.634 nan 8.190 nan 0.000 0.467 72 N N 1.520 120.076 118.700 -0.240 0.000 2.354 72 N HA -0.037 4.704 4.740 0.002 0.000 0.179 72 N C 1.469 176.854 175.510 -0.208 0.000 1.021 72 N CA 1.556 54.484 53.050 -0.204 0.000 0.887 72 N CB -0.312 38.008 38.487 -0.279 0.000 0.974 72 N HN 0.573 nan 8.380 nan 0.000 0.437 73 L N 0.668 121.723 121.223 -0.280 0.000 2.728 73 L HA 0.249 4.590 4.340 0.002 0.000 0.238 73 L C 1.756 178.357 176.870 -0.449 0.000 1.143 73 L CA -0.230 54.343 54.840 -0.446 0.000 0.937 73 L CB 0.456 42.120 42.059 -0.659 0.000 1.225 73 L HN -0.140 nan 8.230 nan 0.000 0.507 74 V N 0.159 119.906 119.914 -0.279 0.000 2.252 74 V HA -0.324 3.797 4.120 0.002 0.000 0.249 74 V C 2.587 178.555 176.094 -0.211 0.000 1.056 74 V CA 1.855 64.022 62.300 -0.221 0.000 1.022 74 V CB -0.312 31.422 31.823 -0.148 0.000 0.641 74 V HN 0.439 nan 8.190 nan 0.000 0.445 75 M N -0.371 119.124 119.600 -0.175 0.000 2.156 75 M HA -0.031 4.450 4.480 0.002 0.000 0.264 75 M C 0.112 176.336 176.300 -0.126 0.000 1.067 75 M CA 1.762 56.989 55.300 -0.121 0.000 1.131 75 M CB -2.284 30.268 32.600 -0.079 0.000 1.368 75 M HN 0.332 nan 8.290 nan 0.000 0.416 76 P HA -0.014 nan 4.420 nan 0.000 0.222 76 P C 1.843 179.053 177.300 -0.148 0.000 1.153 76 P CA 0.995 64.020 63.100 -0.125 0.000 0.798 76 P CB -0.066 31.566 31.700 -0.112 0.000 0.796 77 V N 0.983 120.636 119.914 -0.435 0.000 2.358 77 V HA -0.193 3.928 4.120 0.002 0.000 0.246 77 V C 2.842 178.924 176.094 -0.019 0.000 1.047 77 V CA 2.090 64.205 62.300 -0.308 0.000 1.035 77 V CB -1.618 29.879 31.823 -0.543 0.000 0.658 77 V HN 0.095 nan 8.190 nan 0.000 0.452 78 A N 0.198 122.991 122.820 -0.046 0.000 1.877 78 A HA -0.276 4.044 4.320 0.002 0.000 0.216 78 A C 2.397 180.068 177.584 0.146 0.000 1.186 78 A CA 2.181 54.243 52.037 0.042 0.000 0.620 78 A CB -0.589 18.399 19.000 -0.021 0.000 0.822 78 A HN 0.493 nan 8.150 nan 0.000 0.443 79 R N -0.403 120.153 120.500 0.092 0.000 2.091 79 R HA -0.116 4.225 4.340 0.002 0.000 0.238 79 R C 2.260 178.637 176.300 0.129 0.000 1.136 79 R CA 1.551 57.713 56.100 0.103 0.000 0.959 79 R CB -0.416 29.927 30.300 0.071 0.000 0.856 79 R HN 0.439 nan 8.270 nan 0.000 0.437 80 A N -0.055 122.865 122.820 0.167 0.000 1.930 80 A HA -0.202 4.119 4.320 0.002 0.000 0.217 80 A C 1.913 179.575 177.584 0.128 0.000 1.175 80 A CA 1.247 53.379 52.037 0.159 0.000 0.627 80 A CB -1.016 18.136 19.000 0.255 0.000 0.815 80 A HN 0.740 nan 8.150 nan 0.000 0.443 81 W N 0.982 122.296 121.300 0.022 0.000 2.358 81 W HA -0.162 4.498 4.660 0.001 0.000 0.303 81 W C 1.934 178.438 176.519 -0.025 0.000 1.208 81 W CA 2.079 59.423 57.345 -0.002 0.000 1.274 81 W CB -0.009 29.459 29.460 0.014 0.000 1.138 81 W HN 0.226 nan 8.180 nan 0.000 0.515 82 K N 0.061 120.564 120.400 0.171 0.000 2.209 82 K HA -0.150 4.171 4.320 0.002 0.000 0.204 82 K C 1.789 178.294 176.600 -0.158 0.000 1.048 82 K CA 1.341 57.626 56.287 -0.004 0.000 0.940 82 K CB -0.226 32.365 32.500 0.151 0.000 0.729 82 K HN 0.155 nan 8.250 nan 0.000 0.451 83 K N -0.517 119.809 120.400 -0.124 0.000 2.426 83 K HA 0.019 4.340 4.320 0.002 0.000 0.193 83 K C 0.691 177.161 176.600 -0.217 0.000 1.028 83 K CA 0.594 56.804 56.287 -0.129 0.000 1.047 83 K CB 0.658 33.121 32.500 -0.061 0.000 0.821 83 K HN 0.342 nan 8.250 nan 0.000 0.513 84 G N 2.011 110.596 108.800 -0.358 0.000 2.132 84 G HA2 -0.230 3.731 3.960 0.002 0.000 0.228 84 G HA3 -0.230 3.731 3.960 0.002 0.000 0.228 84 G C 0.035 174.610 174.900 -0.541 0.000 1.000 84 G CA -0.343 44.472 45.100 -0.474 0.000 0.693 84 G HN 0.200 nan 8.290 nan 0.000 0.515 85 I N 0.737 121.088 120.570 -0.364 0.000 2.441 85 I HA 0.304 4.475 4.170 0.002 0.000 0.287 85 I C 0.419 176.382 176.117 -0.256 0.000 1.049 85 I CA -0.934 60.216 61.300 -0.250 0.000 1.381 85 I CB 0.519 38.499 38.000 -0.032 0.000 1.409 85 I HN 0.063 nan 8.210 nan 0.000 0.523 86 Y N 6.768 127.146 120.300 0.129 0.000 2.436 86 Y HA 0.382 4.933 4.550 0.001 0.000 0.343 86 Y C -0.041 176.008 175.900 0.249 0.000 1.008 86 Y CA -0.250 57.962 58.100 0.185 0.000 1.241 86 Y CB 0.277 38.855 38.460 0.196 0.000 1.153 86 Y HN 0.326 nan 8.280 nan 0.000 0.521 87 L N 4.290 125.751 121.223 0.396 0.000 2.341 87 L HA 0.725 5.066 4.340 0.002 0.000 0.278 87 L C -0.867 176.228 176.870 0.374 0.000 1.005 87 L CA -0.925 54.177 54.840 0.437 0.000 0.818 87 L CB 1.748 44.107 42.059 0.499 0.000 1.259 87 L HN 0.292 nan 8.230 nan 0.000 0.418 88 V N 2.555 122.653 119.914 0.307 0.000 2.525 88 V HA 0.265 4.385 4.120 0.002 0.000 0.299 88 V C -0.341 175.649 176.094 -0.174 0.000 1.034 88 V CA -0.718 61.657 62.300 0.125 0.000 0.863 88 V CB 1.935 33.815 31.823 0.095 0.000 0.999 88 V HN 0.786 nan 8.190 nan 0.000 0.423 89 N N 4.765 123.304 118.700 -0.269 0.000 2.444 89 N HA 0.525 5.266 4.740 0.002 0.000 0.271 89 N C -1.103 174.367 175.510 -0.067 0.000 1.069 89 N CA -0.540 52.146 53.050 -0.606 0.000 0.965 89 N CB 0.762 39.099 38.487 -0.250 0.000 1.092 89 N HN 0.576 nan 8.380 nan 0.000 0.476 90 L N 3.128 124.278 121.223 -0.121 0.000 2.317 90 L HA 0.256 4.597 4.340 0.002 0.000 0.281 90 L C 0.827 177.845 176.870 0.247 0.000 1.024 90 L CA -0.392 54.491 54.840 0.072 0.000 0.810 90 L CB 1.580 43.698 42.059 0.097 0.000 1.240 90 L HN 0.827 nan 8.230 nan 0.000 0.427 91 D N 1.255 121.779 120.400 0.207 0.000 4.018 91 D HA -0.301 4.340 4.640 0.002 0.000 0.207 91 D C 0.320 176.876 176.300 0.425 0.000 1.219 91 D CA 2.115 56.281 54.000 0.278 0.000 2.366 91 D CB -0.368 40.687 40.800 0.425 0.000 1.202 91 D HN 0.641 nan 8.370 nan 0.000 0.414 92 E N 0.854 121.295 120.200 0.402 0.000 2.113 92 E HA 0.353 4.703 4.350 0.002 0.000 0.273 92 E C -0.937 175.720 176.600 0.095 0.000 0.924 92 E CA -0.633 55.914 56.400 0.244 0.000 0.764 92 E CB 1.134 30.916 29.700 0.137 0.000 1.104 92 E HN 0.302 nan 8.360 nan 0.000 0.406 93 K N 5.262 125.575 120.400 -0.145 0.000 2.412 93 K HA 0.098 4.419 4.320 0.002 0.000 0.284 93 K C 0.184 176.602 176.600 -0.303 0.000 1.046 93 K CA -0.268 55.639 56.287 -0.632 0.000 0.999 93 K CB 0.370 32.467 32.500 -0.672 0.000 0.941 93 K HN 0.701 nan 8.250 nan 0.000 0.474 94 I N 2.888 123.313 120.570 -0.243 0.000 2.892 94 I HA -0.099 4.072 4.170 0.002 0.000 0.287 94 I C 0.418 176.446 176.117 -0.147 0.000 1.205 94 I CA 0.131 61.372 61.300 -0.099 0.000 1.409 94 I CB 0.552 38.581 38.000 0.049 0.000 1.367 94 I HN 0.698 nan 8.210 nan 0.000 0.597 95 D N 7.141 127.470 120.400 -0.118 0.000 2.357 95 D HA -0.018 4.623 4.640 0.002 0.000 0.265 95 D C 0.883 177.114 176.300 -0.113 0.000 1.334 95 D CA 0.032 53.964 54.000 -0.113 0.000 0.984 95 D CB 0.680 41.422 40.800 -0.097 0.000 1.077 95 D HN 0.397 nan 8.370 nan 0.000 0.514 96 M N 2.224 121.748 119.600 -0.127 0.000 2.254 96 M HA -0.102 4.379 4.480 0.002 0.000 0.265 96 M C 1.500 177.735 176.300 -0.109 0.000 1.066 96 M CA 0.923 56.150 55.300 -0.122 0.000 1.123 96 M CB -0.639 31.879 32.600 -0.137 0.000 1.388 96 M HN 0.369 nan 8.290 nan 0.000 0.425 97 D N 0.625 120.967 120.400 -0.097 0.000 2.097 97 D HA -0.162 4.479 4.640 0.002 0.000 0.195 97 D C 1.548 177.799 176.300 -0.083 0.000 0.989 97 D CA 1.439 55.389 54.000 -0.083 0.000 0.827 97 D CB 0.048 40.806 40.800 -0.069 0.000 0.966 97 D HN 0.198 nan 8.370 nan 0.000 0.456 98 N N -0.335 118.315 118.700 -0.082 0.000 2.188 98 N HA -0.088 4.653 4.740 0.002 0.000 0.184 98 N C 1.561 177.014 175.510 -0.095 0.000 1.018 98 N CA 0.468 53.470 53.050 -0.080 0.000 0.858 98 N CB -0.358 38.083 38.487 -0.076 0.000 0.989 98 N HN 0.227 nan 8.380 nan 0.000 0.426 99 L N 1.368 122.525 121.223 -0.110 0.000 2.046 99 L HA -0.084 4.257 4.340 0.002 0.000 0.208 99 L C 2.019 178.797 176.870 -0.153 0.000 1.077 99 L CA 1.780 56.543 54.840 -0.129 0.000 0.747 99 L CB -0.494 41.489 42.059 -0.127 0.000 0.896 99 L HN 0.059 nan 8.230 nan 0.000 0.432 100 K N -0.482 119.828 120.400 -0.149 0.000 2.057 100 K HA -0.200 4.121 4.320 0.002 0.000 0.207 100 K C 2.128 178.650 176.600 -0.130 0.000 1.049 100 K CA 1.492 57.680 56.287 -0.165 0.000 0.931 100 K CB -0.060 32.358 32.500 -0.137 0.000 0.714 100 K HN 0.309 nan 8.250 nan 0.000 0.440 101 K N -0.135 120.206 120.400 -0.098 0.000 2.152 101 K HA -0.113 4.208 4.320 0.002 0.000 0.206 101 K C 1.856 178.414 176.600 -0.070 0.000 1.048 101 K CA 1.253 57.496 56.287 -0.074 0.000 0.933 101 K CB -0.069 32.395 32.500 -0.060 0.000 0.721 101 K HN 0.200 nan 8.250 nan 0.000 0.447 102 A N 0.305 123.076 122.820 -0.081 0.000 2.238 102 A HA 0.166 4.486 4.320 0.002 0.000 0.208 102 A C 1.262 178.807 177.584 -0.065 0.000 1.177 102 A CA 0.820 52.817 52.037 -0.066 0.000 0.804 102 A CB -0.233 18.724 19.000 -0.072 0.000 0.823 102 A HN 0.411 nan 8.150 nan 0.000 0.482 103 G N -2.144 106.590 108.800 -0.110 0.000 2.149 103 G HA2 0.107 4.068 3.960 0.002 0.000 0.235 103 G HA3 0.107 4.068 3.960 0.002 0.000 0.235 103 G C 0.475 175.214 174.900 -0.268 0.000 1.018 103 G CA 0.280 45.300 45.100 -0.133 0.000 0.728 103 G HN 1.466 nan 8.290 nan 0.000 0.508 104 G N -1.093 107.483 108.800 -0.372 0.000 2.714 104 G HA2 0.750 4.711 3.960 0.002 0.000 0.292 104 G HA3 0.750 4.711 3.960 0.002 0.000 0.292 104 G C -0.883 173.565 174.900 -0.754 0.000 1.308 104 G CA -0.118 44.626 45.100 -0.594 0.000 0.964 104 G HN 0.613 nan 8.290 nan 0.000 0.484 105 N N -2.105 116.046 118.700 -0.915 0.000 3.039 105 N HA 0.648 5.389 4.740 0.002 0.000 0.257 105 N C -1.074 174.399 175.510 -0.061 0.000 1.497 105 N CA -0.117 52.646 53.050 -0.479 0.000 0.861 105 N CB 2.073 40.235 38.487 -0.541 0.000 1.479 105 N HN 0.921 nan 8.380 nan 0.000 0.547 106 V N -0.976 118.992 119.914 0.089 0.000 2.914 106 V HA 0.651 4.772 4.120 0.002 0.000 0.314 106 V C 0.745 176.983 176.094 0.239 0.000 1.084 106 V CA -0.533 61.914 62.300 0.246 0.000 0.963 106 V CB 2.021 34.002 31.823 0.264 0.000 1.025 106 V HN 0.638 nan 8.190 nan 0.000 0.432 107 E N 1.741 122.108 120.200 0.278 0.000 2.106 107 E HA 0.243 4.594 4.350 0.002 0.000 0.192 107 E C 0.744 177.457 176.600 0.189 0.000 0.984 107 E CA 1.664 58.208 56.400 0.240 0.000 0.806 107 E CB 0.240 30.093 29.700 0.254 0.000 0.750 107 E HN 1.151 nan 8.360 nan 0.000 0.458 108 A N 0.063 122.998 122.820 0.191 0.000 2.608 108 A HA 0.510 4.831 4.320 0.002 0.000 0.292 108 A C -1.863 175.867 177.584 0.244 0.000 1.066 108 A CA -0.725 51.426 52.037 0.189 0.000 0.676 108 A CB 1.050 20.128 19.000 0.131 0.000 1.277 108 A HN 0.042 nan 8.150 nan 0.000 0.413 109 F N 1.451 121.462 119.950 0.101 0.000 2.507 109 F HA 0.706 5.234 4.527 0.001 0.000 0.325 109 F C -1.190 174.678 175.800 0.113 0.000 1.116 109 F CA -1.236 56.820 58.000 0.093 0.000 0.930 109 F CB 1.995 41.082 39.000 0.145 0.000 1.146 109 F HN 0.395 nan 8.300 nan 0.000 0.447 110 V N 5.642 125.324 119.914 -0.387 0.000 2.444 110 V HA 0.732 4.853 4.120 0.002 0.000 0.294 110 V C -0.219 175.520 176.094 -0.591 0.000 1.022 110 V CA -0.291 61.764 62.300 -0.408 0.000 0.850 110 V CB 1.316 33.026 31.823 -0.188 0.000 0.992 110 V HN 0.978 nan 8.190 nan 0.000 0.426 111 T N 2.557 116.776 114.554 -0.559 0.000 2.665 111 T HA 0.445 4.796 4.350 0.002 0.000 0.303 111 T C -0.569 173.978 174.700 -0.255 0.000 1.334 111 T CA -0.206 61.652 62.100 -0.404 0.000 1.011 111 T CB 2.107 70.653 68.868 -0.536 0.000 1.573 111 T HN 0.589 nan 8.240 nan 0.000 0.492 112 T N 2.258 116.729 114.554 -0.138 0.000 2.909 112 T HA 0.374 4.725 4.350 0.002 0.000 0.286 112 T C -0.723 173.935 174.700 -0.071 0.000 1.002 112 T CA -0.406 61.635 62.100 -0.097 0.000 1.074 112 T CB 0.980 69.822 68.868 -0.042 0.000 0.984 112 T HN 0.538 nan 8.240 nan 0.000 0.495 113 D N 1.941 122.295 120.400 -0.076 0.000 2.352 113 D HA 0.097 4.738 4.640 0.002 0.000 0.245 113 D C 0.902 177.209 176.300 0.012 0.000 1.224 113 D CA -0.201 53.776 54.000 -0.037 0.000 0.879 113 D CB 0.330 41.089 40.800 -0.069 0.000 1.057 113 D HN 0.281 nan 8.370 nan 0.000 0.491 114 N N 2.873 121.607 118.700 0.058 0.000 2.188 114 N HA -0.115 4.626 4.740 0.002 0.000 0.184 114 N C 1.800 177.348 175.510 0.065 0.000 1.018 114 N CA 0.661 53.757 53.050 0.076 0.000 0.858 114 N CB 0.217 38.770 38.487 0.110 0.000 0.989 114 N HN 0.297 nan 8.380 nan 0.000 0.426 115 V N 1.699 121.644 119.914 0.053 0.000 2.295 115 V HA -0.185 3.936 4.120 0.002 0.000 0.246 115 V C 2.500 178.585 176.094 -0.015 0.000 1.049 115 V CA 1.821 64.135 62.300 0.024 0.000 1.024 115 V CB -0.941 30.898 31.823 0.027 0.000 0.648 115 V HN 0.264 nan 8.190 nan 0.000 0.447 116 A N 0.625 123.435 122.820 -0.017 0.000 1.933 116 A HA -0.139 4.182 4.320 0.002 0.000 0.218 116 A C 2.414 179.971 177.584 -0.046 0.000 1.175 116 A CA 2.125 54.138 52.037 -0.039 0.000 0.628 116 A CB -0.747 18.229 19.000 -0.040 0.000 0.814 116 A HN 0.614 nan 8.150 nan 0.000 0.444 117 V N -1.695 118.208 119.914 -0.018 0.000 2.343 117 V HA -0.048 4.073 4.120 0.002 0.000 0.247 117 V C 2.355 178.427 176.094 -0.037 0.000 1.051 117 V CA 2.072 64.371 62.300 -0.002 0.000 1.036 117 V CB -1.797 30.054 31.823 0.045 0.000 0.654 117 V HN 0.387 nan 8.190 nan 0.000 0.451 118 G N 0.113 108.881 108.800 -0.054 0.000 2.418 118 G HA2 -0.162 3.799 3.960 0.002 0.000 0.217 118 G HA3 -0.162 3.799 3.960 0.002 0.000 0.217 118 G C 1.750 176.391 174.900 -0.432 0.000 1.158 118 G CA 1.361 46.305 45.100 -0.261 0.000 0.771 118 G HN 0.927 nan 8.290 nan 0.000 0.545 119 A N 0.428 123.095 122.820 -0.255 0.000 1.933 119 A HA 0.015 4.336 4.320 0.002 0.000 0.218 119 A C 2.219 179.672 177.584 -0.219 0.000 1.175 119 A CA 2.089 53.976 52.037 -0.250 0.000 0.628 119 A CB -0.365 18.546 19.000 -0.149 0.000 0.814 119 A HN 0.396 nan 8.150 nan 0.000 0.444 120 K N -0.776 119.534 120.400 -0.150 0.000 2.097 120 K HA -0.071 4.250 4.320 0.002 0.000 0.205 120 K C 2.044 178.602 176.600 -0.070 0.000 1.050 120 K CA 1.135 57.372 56.287 -0.084 0.000 0.938 120 K CB -0.425 32.047 32.500 -0.047 0.000 0.718 120 K HN 0.415 nan 8.250 nan 0.000 0.442 121 G N 0.336 109.044 108.800 -0.154 0.000 2.421 121 G HA2 -0.253 3.708 3.960 0.002 0.000 0.216 121 G HA3 -0.253 3.708 3.960 0.002 0.000 0.216 121 G C 1.536 176.364 174.900 -0.121 0.000 1.171 121 G CA 0.888 45.935 45.100 -0.087 0.000 0.775 121 G HN 0.405 nan 8.290 nan 0.000 0.543 122 A N 0.729 123.263 122.820 -0.476 0.000 1.902 122 A HA 0.027 4.348 4.320 0.002 0.000 0.217 122 A C 2.699 180.145 177.584 -0.229 0.000 1.181 122 A CA 2.230 53.881 52.037 -0.645 0.000 0.623 122 A CB -0.655 17.575 19.000 -1.284 0.000 0.818 122 A HN 0.301 nan 8.150 nan 0.000 0.443 123 S N -1.040 114.566 115.700 -0.158 0.000 2.382 123 S HA -0.141 4.330 4.470 0.002 0.000 0.228 123 S C 1.643 176.270 174.600 0.045 0.000 1.027 123 S CA 1.502 59.677 58.200 -0.043 0.000 0.991 123 S CB -0.508 62.670 63.200 -0.036 0.000 0.823 123 S HN 0.659 nan 8.310 nan 0.000 0.469 124 F N 2.300 122.231 119.950 -0.032 0.000 2.102 124 F HA -0.078 4.450 4.527 0.002 0.000 0.298 124 F C 1.828 177.657 175.800 0.048 0.000 1.105 124 F CA 1.111 59.117 58.000 0.010 0.000 1.239 124 F CB -0.560 38.452 39.000 0.019 0.000 0.991 124 F HN 0.106 nan 8.300 nan 0.000 0.474 125 I N 0.315 120.859 120.570 -0.043 0.000 2.163 125 I HA -0.357 3.814 4.170 0.002 0.000 0.243 125 I C 2.467 178.538 176.117 -0.076 0.000 1.085 125 I CA 1.830 63.090 61.300 -0.067 0.000 1.347 125 I CB -0.556 37.609 38.000 0.276 0.000 1.044 125 I HN 0.177 nan 8.210 nan 0.000 0.408 126 I N 0.680 121.272 120.570 0.037 0.000 2.151 126 I HA -0.369 3.802 4.170 0.002 0.000 0.243 126 I C 2.268 178.349 176.117 -0.061 0.000 1.080 126 I CA 2.055 63.370 61.300 0.025 0.000 1.339 126 I CB -0.453 37.581 38.000 0.057 0.000 1.039 126 I HN 0.318 nan 8.210 nan 0.000 0.409 127 D N 0.754 121.089 120.400 -0.109 0.000 2.117 127 D HA -0.248 4.393 4.640 0.002 0.000 0.198 127 D C 2.103 178.298 176.300 -0.175 0.000 0.982 127 D CA 1.321 55.252 54.000 -0.115 0.000 0.828 127 D CB 0.027 40.776 40.800 -0.085 0.000 0.967 127 D HN -0.031 nan 8.370 nan 0.000 0.464 128 K N -0.117 120.078 120.400 -0.341 0.000 2.148 128 K HA 0.023 4.343 4.320 0.002 0.000 0.204 128 K C 1.889 178.381 176.600 -0.182 0.000 1.050 128 K CA 0.938 57.018 56.287 -0.345 0.000 0.942 128 K CB -0.248 31.848 32.500 -0.675 0.000 0.724 128 K HN 0.261 nan 8.250 nan 0.000 0.446 129 L N -0.499 120.638 121.223 -0.144 0.000 2.418 129 L HA 0.171 4.512 4.340 0.002 0.000 0.218 129 L C 1.175 178.011 176.870 -0.058 0.000 1.125 129 L CA 0.169 54.959 54.840 -0.083 0.000 0.835 129 L CB -0.791 41.229 42.059 -0.064 0.000 0.953 129 L HN 0.506 nan 8.230 nan 0.000 0.454 130 G N 0.053 108.818 108.800 -0.058 0.000 2.645 130 G HA2 -0.356 3.605 3.960 0.002 0.000 0.246 130 G HA3 -0.356 3.605 3.960 0.002 0.000 0.246 130 G C 0.849 175.732 174.900 -0.028 0.000 1.322 130 G CA 0.099 45.176 45.100 -0.039 0.000 0.898 130 G HN 0.255 nan 8.290 nan 0.000 0.573 131 A N -0.724 122.083 122.820 -0.021 0.000 1.917 131 A HA -0.060 4.261 4.320 0.002 0.000 0.219 131 A C 2.197 179.771 177.584 -0.018 0.000 1.182 131 A CA 2.621 54.648 52.037 -0.016 0.000 0.633 131 A CB -0.813 18.179 19.000 -0.014 0.000 0.819 131 A HN 1.156 nan 8.150 nan 0.000 0.448 132 E N -0.493 119.694 120.200 -0.020 0.000 2.097 132 E HA 0.130 4.480 4.350 0.002 0.000 0.196 132 E C 1.508 178.093 176.600 -0.026 0.000 1.000 132 E CA 0.410 56.797 56.400 -0.021 0.000 0.804 132 E CB -0.812 28.875 29.700 -0.022 0.000 0.740 132 E HN 0.881 nan 8.360 nan 0.000 0.454 133 G N 1.049 109.831 108.800 -0.029 0.000 2.564 133 G HA2 -0.021 3.940 3.960 0.002 0.000 0.273 133 G HA3 -0.021 3.940 3.960 0.002 0.000 0.273 133 G C 0.358 175.231 174.900 -0.045 0.000 1.242 133 G CA 0.069 45.147 45.100 -0.036 0.000 0.951 133 G HN 1.159 nan 8.290 nan 0.000 0.564 134 G N -2.073 106.693 108.800 -0.057 0.000 2.356 134 G HA2 0.525 4.486 3.960 0.002 0.000 0.300 134 G HA3 0.525 4.486 3.960 0.002 0.000 0.300 134 G C -0.939 173.904 174.900 -0.095 0.000 1.331 134 G CA 0.266 45.327 45.100 -0.064 0.000 0.905 134 G HN 0.977 nan 8.290 nan 0.000 0.587 135 E N -0.706 119.441 120.200 -0.088 0.000 2.338 135 E HA 0.479 4.830 4.350 0.002 0.000 0.272 135 E C 0.396 176.911 176.600 -0.142 0.000 1.029 135 E CA -0.357 55.977 56.400 -0.109 0.000 0.872 135 E CB 1.946 31.602 29.700 -0.073 0.000 1.015 135 E HN 0.965 nan 8.360 nan 0.000 0.417 136 V N -0.941 118.842 119.914 -0.219 0.000 3.040 136 V HA 0.948 5.069 4.120 0.002 0.000 0.312 136 V C -0.727 175.257 176.094 -0.184 0.000 1.115 136 V CA -0.872 61.273 62.300 -0.257 0.000 0.998 136 V CB 1.764 33.237 31.823 -0.583 0.000 1.042 136 V HN 0.717 nan 8.190 nan 0.000 0.433 137 A N 2.631 125.405 122.820 -0.077 0.000 2.479 137 A HA 0.960 5.281 4.320 0.002 0.000 0.296 137 A C -1.038 176.611 177.584 0.109 0.000 1.121 137 A CA -0.858 51.179 52.037 -0.001 0.000 0.743 137 A CB 1.726 20.727 19.000 0.000 0.000 1.323 137 A HN 0.980 nan 8.150 nan 0.000 0.415 138 I N 1.636 122.282 120.570 0.125 0.000 2.436 138 I HA 0.308 4.479 4.170 0.002 0.000 0.289 138 I C -0.944 175.208 176.117 0.058 0.000 1.010 138 I CA -0.516 60.894 61.300 0.184 0.000 1.098 138 I CB 1.715 39.879 38.000 0.273 0.000 1.266 138 I HN 0.381 nan 8.210 nan 0.000 0.434 139 I N 6.095 126.659 120.570 -0.010 0.000 2.297 139 I HA 0.297 4.467 4.170 0.002 0.000 0.291 139 I C 0.433 176.476 176.117 -0.124 0.000 1.033 139 I CA -0.271 60.985 61.300 -0.073 0.000 1.253 139 I CB 0.457 38.404 38.000 -0.087 0.000 1.396 139 I HN 0.621 nan 8.210 nan 0.000 0.476 140 E N 3.415 123.532 120.200 -0.138 0.000 2.280 140 E HA 0.527 4.878 4.350 0.002 0.000 0.264 140 E C 0.598 176.925 176.600 -0.455 0.000 1.064 140 E CA -0.588 55.689 56.400 -0.204 0.000 0.900 140 E CB 1.268 30.884 29.700 -0.139 0.000 1.123 140 E HN 0.713 nan 8.360 nan 0.000 0.418 141 G N 0.578 108.919 108.800 -0.765 0.000 2.508 141 G HA2 0.106 4.067 3.960 0.002 0.000 0.278 141 G HA3 0.106 4.067 3.960 0.002 0.000 0.278 141 G C -0.468 173.861 174.900 -0.952 0.000 1.389 141 G CA -0.492 43.599 45.100 -1.681 0.000 1.050 141 G HN 0.377 nan 8.290 nan 0.000 0.522 142 K N -0.030 119.766 120.400 -1.007 0.000 2.489 142 K HA 0.353 4.673 4.320 0.002 0.000 0.278 142 K C 0.597 177.123 176.600 -0.124 0.000 1.000 142 K CA -0.116 55.975 56.287 -0.328 0.000 1.012 142 K CB 0.246 32.709 32.500 -0.061 0.000 0.903 142 K HN 0.497 nan 8.250 nan 0.000 0.485 143 A N 2.960 125.734 122.820 -0.078 0.000 2.511 143 A HA 0.360 4.681 4.320 0.002 0.000 0.242 143 A C 1.192 178.789 177.584 0.022 0.000 1.069 143 A CA 0.666 52.687 52.037 -0.028 0.000 0.763 143 A CB -0.340 18.645 19.000 -0.025 0.000 1.001 143 A HN 1.084 nan 8.150 nan 0.000 0.498 144 G N 1.534 110.357 108.800 0.038 0.000 2.225 144 G HA2 -0.272 3.689 3.960 0.002 0.000 0.254 144 G HA3 -0.272 3.689 3.960 0.002 0.000 0.254 144 G C 0.439 175.394 174.900 0.092 0.000 0.988 144 G CA 0.278 45.412 45.100 0.056 0.000 0.625 144 G HN 1.083 nan 8.290 nan 0.000 0.527 145 N N 1.182 119.968 118.700 0.143 0.000 2.452 145 N HA 0.421 5.161 4.740 0.002 0.000 0.266 145 N C 1.563 177.183 175.510 0.184 0.000 1.175 145 N CA 0.785 53.964 53.050 0.214 0.000 0.945 145 N CB 1.099 39.845 38.487 0.431 0.000 1.063 145 N HN 0.485 nan 8.380 nan 0.000 0.472 146 A N 3.479 126.382 122.820 0.139 0.000 1.929 146 A HA -0.081 4.240 4.320 0.002 0.000 0.216 146 A C 2.221 179.891 177.584 0.143 0.000 1.176 146 A CA 1.236 53.342 52.037 0.115 0.000 0.628 146 A CB -0.328 18.719 19.000 0.078 0.000 0.816 146 A HN 0.728 nan 8.150 nan 0.000 0.444 147 S N -0.255 115.543 115.700 0.163 0.000 2.368 147 S HA -0.052 4.419 4.470 0.002 0.000 0.224 147 S C 2.062 176.813 174.600 0.252 0.000 1.029 147 S CA 1.103 59.404 58.200 0.168 0.000 0.988 147 S CB -0.580 62.681 63.200 0.101 0.000 0.838 147 S HN 0.748 nan 8.310 nan 0.000 0.462 148 G N 1.565 110.604 108.800 0.397 0.000 2.402 148 G HA2 -0.170 3.791 3.960 0.002 0.000 0.216 148 G HA3 -0.170 3.791 3.960 0.002 0.000 0.216 148 G C 1.341 176.370 174.900 0.214 0.000 1.162 148 G CA 0.518 45.879 45.100 0.435 0.000 0.777 148 G HN 0.329 nan 8.290 nan 0.000 0.539 149 E N 0.799 121.097 120.200 0.164 0.000 2.110 149 E HA -0.043 4.308 4.350 0.002 0.000 0.193 149 E C 2.899 179.563 176.600 0.106 0.000 0.988 149 E CA 0.949 57.414 56.400 0.107 0.000 0.804 149 E CB -0.363 29.387 29.700 0.085 0.000 0.745 149 E HN 0.348 nan 8.360 nan 0.000 0.458 150 A N 1.267 124.159 122.820 0.121 0.000 1.873 150 A HA -0.180 4.141 4.320 0.002 0.000 0.215 150 A C 2.192 179.838 177.584 0.103 0.000 1.186 150 A CA 1.410 53.510 52.037 0.103 0.000 0.616 150 A CB -0.401 18.667 19.000 0.112 0.000 0.823 150 A HN 0.126 nan 8.150 nan 0.000 0.442 151 R N -0.929 119.661 120.500 0.150 0.000 2.081 151 R HA -0.116 4.225 4.340 0.002 0.000 0.235 151 R C 2.541 178.945 176.300 0.172 0.000 1.131 151 R CA 1.511 57.720 56.100 0.181 0.000 0.960 151 R CB -0.361 30.112 30.300 0.288 0.000 0.856 151 R HN 0.562 nan 8.270 nan 0.000 0.436 152 R N 0.906 121.510 120.500 0.172 0.000 2.083 152 R HA -0.148 4.193 4.340 0.002 0.000 0.237 152 R C 2.023 178.371 176.300 0.079 0.000 1.137 152 R CA 1.651 57.839 56.100 0.147 0.000 0.951 152 R CB -0.338 30.028 30.300 0.109 0.000 0.851 152 R HN 0.286 nan 8.270 nan 0.000 0.434 153 N N -0.424 118.311 118.700 0.058 0.000 2.120 153 N HA -0.121 4.620 4.740 0.002 0.000 0.188 153 N C 1.771 177.274 175.510 -0.011 0.000 1.024 153 N CA 1.468 54.536 53.050 0.030 0.000 0.852 153 N CB -0.194 38.314 38.487 0.035 0.000 1.003 153 N HN 0.385 nan 8.380 nan 0.000 0.424 154 G N 0.493 109.276 108.800 -0.029 0.000 2.418 154 G HA2 -0.184 3.776 3.960 0.002 0.000 0.217 154 G HA3 -0.184 3.776 3.960 0.002 0.000 0.217 154 G C 1.620 176.403 174.900 -0.196 0.000 1.158 154 G CA 1.076 46.123 45.100 -0.088 0.000 0.771 154 G HN 0.468 nan 8.290 nan 0.000 0.545 155 A N 0.323 122.986 122.820 -0.263 0.000 1.873 155 A HA -0.003 4.318 4.320 0.002 0.000 0.215 155 A C 2.551 179.899 177.584 -0.393 0.000 1.186 155 A CA 2.475 54.205 52.037 -0.512 0.000 0.616 155 A CB -1.026 17.674 19.000 -0.500 0.000 0.823 155 A HN 0.293 nan 8.150 nan 0.000 0.442 156 T N 0.180 114.691 114.554 -0.072 0.000 2.684 156 T HA -0.127 4.224 4.350 0.002 0.000 0.267 156 T C 1.790 176.516 174.700 0.042 0.000 1.036 156 T CA 1.527 63.680 62.100 0.088 0.000 1.148 156 T CB -0.265 68.661 68.868 0.097 0.000 0.863 156 T HN 0.466 nan 8.240 nan 0.000 0.436 157 E N 1.210 121.398 120.200 -0.021 0.000 2.150 157 E HA -0.000 4.350 4.350 0.002 0.000 0.193 157 E C 2.522 179.099 176.600 -0.037 0.000 0.985 157 E CA 1.033 57.424 56.400 -0.015 0.000 0.814 157 E CB -0.458 29.229 29.700 -0.022 0.000 0.752 157 E HN 0.532 nan 8.360 nan 0.000 0.466 158 A N 0.598 123.342 122.820 -0.126 0.000 1.930 158 A HA -0.119 4.202 4.320 0.002 0.000 0.217 158 A C 1.936 179.485 177.584 -0.059 0.000 1.175 158 A CA 0.866 52.812 52.037 -0.151 0.000 0.627 158 A CB -0.592 18.235 19.000 -0.288 0.000 0.815 158 A HN 0.106 nan 8.150 nan 0.000 0.443 159 F N 0.399 120.329 119.950 -0.032 0.000 2.186 159 F HA -0.043 4.485 4.527 0.001 0.000 0.299 159 F C 2.199 177.990 175.800 -0.015 0.000 1.090 159 F CA 1.203 59.189 58.000 -0.023 0.000 1.307 159 F CB -0.488 38.504 39.000 -0.015 0.000 1.019 159 F HN 0.155 nan 8.300 nan 0.000 0.489 160 K N 0.228 120.736 120.400 0.181 0.000 2.152 160 K HA -0.192 4.129 4.320 0.002 0.000 0.206 160 K C 1.809 178.448 176.600 0.065 0.000 1.048 160 K CA 1.284 57.629 56.287 0.097 0.000 0.933 160 K CB -0.191 32.348 32.500 0.065 0.000 0.721 160 K HN 0.239 nan 8.250 nan 0.000 0.447 161 K N -0.105 120.328 120.400 0.055 0.000 2.432 161 K HA 0.035 4.356 4.320 0.002 0.000 0.196 161 K C 0.218 176.841 176.600 0.038 0.000 1.038 161 K CA 0.169 56.476 56.287 0.033 0.000 0.986 161 K CB 0.463 32.972 32.500 0.015 0.000 0.782 161 K HN 0.012 nan 8.250 nan 0.000 0.485 162 A N 1.244 124.101 122.820 0.062 0.000 2.322 162 A HA 0.190 4.511 4.320 0.002 0.000 0.327 162 A C 0.963 178.571 177.584 0.039 0.000 1.394 162 A CA -0.623 51.447 52.037 0.054 0.000 0.921 162 A CB 0.519 19.572 19.000 0.088 0.000 1.153 162 A HN 0.191 nan 8.150 nan 0.000 0.523 163 S N 2.016 117.728 115.700 0.021 0.000 2.399 163 S HA -0.218 4.253 4.470 0.002 0.000 0.231 163 S C 1.665 176.265 174.600 -0.000 0.000 1.022 163 S CA 1.196 59.402 58.200 0.010 0.000 0.983 163 S CB -0.253 62.950 63.200 0.006 0.000 0.803 163 S HN 0.839 nan 8.310 nan 0.000 0.480 164 Q N 1.128 120.927 119.800 -0.001 0.000 2.500 164 Q HA 0.061 4.402 4.340 0.002 0.000 0.213 164 Q C 0.420 176.404 176.000 -0.027 0.000 0.974 164 Q CA 0.471 56.267 55.803 -0.013 0.000 0.918 164 Q CB -0.483 28.248 28.738 -0.012 0.000 0.980 164 Q HN 0.478 nan 8.270 nan 0.000 0.505 165 I N 1.808 122.363 120.570 -0.026 0.000 2.428 165 I HA 0.346 4.517 4.170 0.002 0.000 0.296 165 I C -0.148 175.917 176.117 -0.087 0.000 0.985 165 I CA -0.739 60.515 61.300 -0.077 0.000 1.260 165 I CB 1.469 39.427 38.000 -0.069 0.000 1.389 165 I HN -0.053 nan 8.210 nan 0.000 0.484 166 K N 5.850 126.173 120.400 -0.129 0.000 2.502 166 K HA 0.407 4.727 4.320 0.002 0.000 0.254 166 K C -1.411 175.093 176.600 -0.159 0.000 0.947 166 K CA -0.565 55.658 56.287 -0.107 0.000 0.834 166 K CB 1.193 33.650 32.500 -0.073 0.000 1.112 166 K HN 0.418 nan 8.250 nan 0.000 0.427 167 L N 6.533 127.674 121.223 -0.138 0.000 2.342 167 L HA 0.225 4.566 4.340 0.002 0.000 0.285 167 L C 0.421 177.249 176.870 -0.071 0.000 1.095 167 L CA 0.228 54.987 54.840 -0.134 0.000 0.843 167 L CB 0.894 42.917 42.059 -0.059 0.000 1.201 167 L HN 0.648 nan 8.230 nan 0.000 0.445 168 V N 2.352 122.223 119.914 -0.072 0.000 3.650 168 V HA 0.716 4.837 4.120 0.002 0.000 0.271 168 V C 0.603 176.682 176.094 -0.026 0.000 1.281 168 V CA 0.564 62.838 62.300 -0.043 0.000 1.120 168 V CB -0.604 31.192 31.823 -0.045 0.000 0.856 168 V HN 0.866 nan 8.190 nan 0.000 0.443 169 A N -0.586 122.222 122.820 -0.021 0.000 2.577 169 A HA 0.772 5.093 4.320 0.002 0.000 0.297 169 A C -0.624 176.967 177.584 0.011 0.000 1.060 169 A CA 0.188 52.221 52.037 -0.007 0.000 0.697 169 A CB 1.700 20.694 19.000 -0.010 0.000 1.281 169 A HN 0.474 nan 8.150 nan 0.000 0.402 170 S N 1.237 116.945 115.700 0.015 0.000 2.673 170 S HA 0.564 5.035 4.470 0.002 0.000 0.256 170 S C -1.323 173.278 174.600 0.002 0.000 1.141 170 S CA -0.263 57.953 58.200 0.028 0.000 1.109 170 S CB 0.351 63.582 63.200 0.051 0.000 1.101 170 S HN 0.664 nan 8.310 nan 0.000 0.471 171 Q N 4.188 123.979 119.800 -0.016 0.000 2.345 171 Q HA 0.468 4.809 4.340 0.002 0.000 0.275 171 Q C -2.887 173.069 176.000 -0.073 0.000 1.063 171 Q CA -2.321 53.459 55.803 -0.038 0.000 0.819 171 Q CB 2.854 31.572 28.738 -0.034 0.000 1.356 171 Q HN 0.401 nan 8.270 nan 0.000 0.418 172 P HA 0.141 nan 4.420 nan 0.000 0.275 172 P C -0.766 176.445 177.300 -0.149 0.000 1.227 172 P CA -0.077 62.927 63.100 -0.159 0.000 0.781 172 P CB 1.151 32.759 31.700 -0.154 0.000 0.906 173 A N 1.973 124.674 122.820 -0.199 0.000 2.609 173 A HA 0.257 4.578 4.320 0.002 0.000 0.286 173 A C 0.155 177.633 177.584 -0.176 0.000 1.138 173 A CA -0.177 51.773 52.037 -0.147 0.000 0.960 173 A CB -0.506 18.434 19.000 -0.100 0.000 1.208 173 A HN 0.460 nan 8.150 nan 0.000 0.541 174 D N -1.449 118.764 120.400 -0.312 0.000 2.751 174 D HA -0.244 4.396 4.640 0.002 0.000 0.233 174 D C 0.040 176.260 176.300 -0.134 0.000 1.149 174 D CA 1.653 55.470 54.000 -0.306 0.000 0.682 174 D CB -2.381 38.359 40.800 -0.100 0.000 1.068 174 D HN 0.873 nan 8.370 nan 0.000 0.429 175 W N -2.154 119.144 121.300 -0.004 0.000 3.520 175 W HA -0.299 4.362 4.660 0.002 0.000 0.305 175 W C 0.407 176.922 176.519 -0.007 0.000 1.150 175 W CA 0.336 57.676 57.345 -0.007 0.000 0.656 175 W CB -1.886 27.574 29.460 0.001 0.000 2.198 175 W HN 0.275 nan 8.180 nan 0.000 1.417 176 D N -0.410 120.069 120.400 0.132 0.000 2.344 176 D HA 0.344 4.985 4.640 0.002 0.000 0.239 176 D C 1.289 177.618 176.300 0.049 0.000 1.064 176 D CA -0.543 53.509 54.000 0.087 0.000 0.829 176 D CB 0.906 41.740 40.800 0.056 0.000 1.129 176 D HN 0.060 nan 8.370 nan 0.000 0.506 177 R N 3.417 123.947 120.500 0.049 0.000 2.083 177 R HA -0.131 4.210 4.340 0.002 0.000 0.237 177 R C 1.528 177.839 176.300 0.017 0.000 1.137 177 R CA 1.486 57.605 56.100 0.031 0.000 0.951 177 R CB -0.149 30.169 30.300 0.030 0.000 0.851 177 R HN 0.644 nan 8.270 nan 0.000 0.434 178 I N 0.718 121.299 120.570 0.018 0.000 2.315 178 I HA -0.244 3.927 4.170 0.002 0.000 0.248 178 I C 2.564 178.683 176.117 0.003 0.000 1.117 178 I CA 0.969 62.275 61.300 0.011 0.000 1.404 178 I CB -0.216 37.791 38.000 0.012 0.000 1.071 178 I HN 0.126 nan 8.210 nan 0.000 0.419 179 K N 1.169 121.569 120.400 0.001 0.000 2.103 179 K HA -0.043 4.278 4.320 0.002 0.000 0.204 179 K C 2.156 178.745 176.600 -0.020 0.000 1.052 179 K CA 1.431 57.712 56.287 -0.011 0.000 0.945 179 K CB -0.208 32.281 32.500 -0.018 0.000 0.722 179 K HN 0.276 nan 8.250 nan 0.000 0.443 180 A N 1.744 124.552 122.820 -0.019 0.000 1.902 180 A HA -0.155 4.166 4.320 0.002 0.000 0.217 180 A C 2.281 179.855 177.584 -0.016 0.000 1.181 180 A CA 1.300 53.322 52.037 -0.025 0.000 0.623 180 A CB -0.690 18.297 19.000 -0.021 0.000 0.818 180 A HN 0.345 nan 8.150 nan 0.000 0.443 181 L N -0.352 120.866 121.223 -0.007 0.000 2.013 181 L HA -0.273 4.068 4.340 0.002 0.000 0.212 181 L C 2.343 179.209 176.870 -0.006 0.000 1.073 181 L CA 2.697 57.535 54.840 -0.004 0.000 0.753 181 L CB -0.403 41.656 42.059 0.001 0.000 0.890 181 L HN 0.570 nan 8.230 nan 0.000 0.432 182 D N -1.023 119.372 120.400 -0.008 0.000 2.097 182 D HA -0.166 4.475 4.640 0.002 0.000 0.197 182 D C 2.069 178.361 176.300 -0.013 0.000 0.984 182 D CA 1.456 55.451 54.000 -0.009 0.000 0.826 182 D CB 0.021 40.816 40.800 -0.009 0.000 0.973 182 D HN 0.182 nan 8.370 nan 0.000 0.460 183 V N 0.760 120.663 119.914 -0.018 0.000 2.343 183 V HA -0.186 3.935 4.120 0.002 0.000 0.247 183 V C 2.581 178.665 176.094 -0.018 0.000 1.051 183 V CA 1.825 64.112 62.300 -0.022 0.000 1.036 183 V CB -0.921 30.883 31.823 -0.033 0.000 0.654 183 V HN 0.359 nan 8.190 nan 0.000 0.451 184 A N -0.595 122.216 122.820 -0.016 0.000 1.969 184 A HA -0.187 4.134 4.320 0.002 0.000 0.218 184 A C 2.373 179.953 177.584 -0.008 0.000 1.169 184 A CA 2.159 54.190 52.037 -0.011 0.000 0.635 184 A CB -0.891 18.104 19.000 -0.008 0.000 0.810 184 A HN 0.487 nan 8.150 nan 0.000 0.445 185 T N 1.087 115.637 114.554 -0.007 0.000 2.699 185 T HA -0.176 4.175 4.350 0.002 0.000 0.268 185 T C 1.834 176.530 174.700 -0.007 0.000 1.036 185 T CA 1.716 63.812 62.100 -0.005 0.000 1.147 185 T CB -0.413 68.452 68.868 -0.005 0.000 0.862 185 T HN 0.528 nan 8.240 nan 0.000 0.446 186 N N 0.666 119.361 118.700 -0.009 0.000 2.142 186 N HA -0.030 4.711 4.740 0.002 0.000 0.186 186 N C 2.018 177.522 175.510 -0.010 0.000 1.023 186 N CA 0.692 53.736 53.050 -0.009 0.000 0.852 186 N CB -0.671 37.810 38.487 -0.011 0.000 0.998 186 N HN 0.212 nan 8.380 nan 0.000 0.424 187 V N 1.961 121.869 119.914 -0.011 0.000 2.332 187 V HA -0.183 3.938 4.120 0.002 0.000 0.248 187 V C 2.398 178.486 176.094 -0.010 0.000 1.055 187 V CA 1.262 63.555 62.300 -0.011 0.000 1.038 187 V CB -0.513 31.303 31.823 -0.011 0.000 0.651 187 V HN 0.212 nan 8.190 nan 0.000 0.450 188 L N -0.638 120.580 121.223 -0.008 0.000 2.056 188 L HA -0.215 4.126 4.340 0.002 0.000 0.207 188 L C 2.623 179.489 176.870 -0.007 0.000 1.078 188 L CA 1.813 56.649 54.840 -0.007 0.000 0.749 188 L CB -0.605 41.452 42.059 -0.004 0.000 0.901 188 L HN 0.354 nan 8.230 nan 0.000 0.433 189 Q N 0.227 120.023 119.800 -0.007 0.000 2.124 189 Q HA -0.201 4.140 4.340 0.002 0.000 0.202 189 Q C 2.322 178.317 176.000 -0.008 0.000 0.977 189 Q CA 1.462 57.261 55.803 -0.007 0.000 0.850 189 Q CB 0.161 28.896 28.738 -0.006 0.000 0.901 189 Q HN 0.399 nan 8.270 nan 0.000 0.429 190 R N -0.298 120.197 120.500 -0.009 0.000 2.119 190 R HA 0.015 4.356 4.340 0.002 0.000 0.222 190 R C 0.057 176.350 176.300 -0.012 0.000 1.088 190 R CA 1.185 57.279 56.100 -0.010 0.000 0.984 190 R CB 0.244 30.538 30.300 -0.011 0.000 0.884 190 R HN 0.185 nan 8.270 nan 0.000 0.447 191 N N 0.176 118.868 118.700 -0.014 0.000 2.813 191 N HA 0.145 4.886 4.740 0.002 0.000 0.282 191 N C -2.370 173.131 175.510 -0.015 0.000 1.748 191 N CA -1.096 51.944 53.050 -0.016 0.000 0.860 191 N CB 1.563 40.037 38.487 -0.022 0.000 1.204 191 N HN -0.108 nan 8.380 nan 0.000 0.490 192 P HA -0.123 nan 4.420 nan 0.000 0.223 192 P C 0.460 177.754 177.300 -0.011 0.000 1.144 192 P CA 1.156 64.250 63.100 -0.010 0.000 0.783 192 P CB 0.289 31.984 31.700 -0.008 0.000 0.771 193 N N -0.696 117.996 118.700 -0.015 0.000 2.276 193 N HA 0.080 4.821 4.740 0.002 0.000 0.212 193 N C 0.180 175.676 175.510 -0.023 0.000 1.127 193 N CA -0.452 52.588 53.050 -0.017 0.000 0.834 193 N CB -0.714 37.763 38.487 -0.018 0.000 1.014 193 N HN 0.101 nan 8.380 nan 0.000 0.491 194 I N 0.349 120.905 120.570 -0.023 0.000 2.836 194 I HA -0.035 4.136 4.170 0.002 0.000 0.285 194 I C 0.849 176.951 176.117 -0.025 0.000 1.174 194 I CA 0.290 61.572 61.300 -0.030 0.000 1.405 194 I CB 0.765 38.749 38.000 -0.026 0.000 1.385 194 I HN 0.066 nan 8.210 nan 0.000 0.594 195 K N 5.260 125.640 120.400 -0.033 0.000 2.399 195 K HA 0.431 4.752 4.320 0.002 0.000 0.196 195 K C -0.454 176.143 176.600 -0.006 0.000 1.103 195 K CA 0.061 56.334 56.287 -0.023 0.000 0.986 195 K CB 0.915 33.394 32.500 -0.034 0.000 0.952 195 K HN 0.663 nan 8.250 nan 0.000 0.541 196 A N 1.209 124.025 122.820 -0.007 0.000 2.589 196 A HA 0.631 4.952 4.320 0.002 0.000 0.296 196 A C -1.600 176.019 177.584 0.058 0.000 1.062 196 A CA -0.682 51.380 52.037 0.042 0.000 0.686 196 A CB 1.125 20.164 19.000 0.065 0.000 1.282 196 A HN 0.099 nan 8.150 nan 0.000 0.404 197 I N 2.022 122.658 120.570 0.109 0.000 2.439 197 I HA 0.287 4.458 4.170 0.002 0.000 0.285 197 I C -1.154 175.084 176.117 0.200 0.000 1.021 197 I CA -0.556 60.815 61.300 0.118 0.000 1.091 197 I CB 1.772 39.806 38.000 0.057 0.000 1.242 197 I HN 0.751 nan 8.210 nan 0.000 0.439 198 Y N 6.776 127.176 120.300 0.167 0.000 2.313 198 Y HA 0.512 5.063 4.550 0.002 0.000 0.332 198 Y C -0.538 175.432 175.900 0.117 0.000 1.071 198 Y CA -0.760 57.446 58.100 0.175 0.000 1.169 198 Y CB 0.961 39.570 38.460 0.249 0.000 1.192 198 Y HN 0.556 nan 8.280 nan 0.000 0.487 199 C N 5.731 124.512 119.300 -0.865 0.000 2.379 199 C HA 0.592 5.053 4.460 0.002 0.000 0.323 199 C C 1.406 175.897 174.990 -0.832 0.000 1.262 199 C CA -0.272 58.379 59.018 -0.613 0.000 1.581 199 C CB 0.515 28.100 27.740 -0.259 0.000 2.221 199 C HN 1.047 nan 8.230 nan 0.000 0.497 200 A N 2.765 125.328 122.820 -0.428 0.000 2.121 200 A HA 0.001 4.322 4.320 0.002 0.000 0.218 200 A C 0.838 178.518 177.584 0.159 0.000 1.154 200 A CA 1.507 53.495 52.037 -0.083 0.000 0.679 200 A CB -0.365 18.673 19.000 0.063 0.000 0.795 200 A HN 0.988 nan 8.150 nan 0.000 0.458 201 N N -2.479 116.291 118.700 0.117 0.000 2.825 201 N HA 0.134 4.875 4.740 0.002 0.000 0.253 201 N C -0.812 174.722 175.510 0.040 0.000 1.426 201 N CA -0.327 52.798 53.050 0.126 0.000 0.851 201 N CB 0.192 38.820 38.487 0.234 0.000 1.470 201 N HN -0.168 nan 8.380 nan 0.000 0.517 202 D N 0.014 120.426 120.400 0.021 0.000 2.149 202 D HA -0.040 4.601 4.640 0.002 0.000 0.201 202 D C 1.068 177.379 176.300 0.018 0.000 0.972 202 D CA 1.541 55.544 54.000 0.005 0.000 0.835 202 D CB -0.254 40.542 40.800 -0.006 0.000 0.966 202 D HN 0.673 nan 8.370 nan 0.000 0.476 203 T N 0.794 115.371 114.554 0.039 0.000 2.720 203 T HA -0.145 4.206 4.350 0.002 0.000 0.268 203 T C 2.092 176.822 174.700 0.049 0.000 1.037 203 T CA 1.054 63.184 62.100 0.050 0.000 1.144 203 T CB -0.111 68.802 68.868 0.074 0.000 0.864 203 T HN 0.172 nan 8.240 nan 0.000 0.444 204 M N 0.564 120.201 119.600 0.061 0.000 2.200 204 M HA 0.044 4.525 4.480 0.002 0.000 0.265 204 M C 2.813 179.110 176.300 -0.005 0.000 1.066 204 M CA 1.135 56.449 55.300 0.024 0.000 1.127 204 M CB -0.398 32.205 32.600 0.006 0.000 1.379 204 M HN 0.286 nan 8.290 nan 0.000 0.420 205 A N 0.487 123.299 122.820 -0.013 0.000 1.940 205 A HA -0.175 4.145 4.320 0.002 0.000 0.219 205 A C 2.130 179.713 177.584 -0.002 0.000 1.176 205 A CA 1.560 53.585 52.037 -0.019 0.000 0.631 205 A CB -0.611 18.375 19.000 -0.024 0.000 0.814 205 A HN 0.461 nan 8.150 nan 0.000 0.446 206 M N -0.850 118.753 119.600 0.005 0.000 2.175 206 M HA -0.092 4.389 4.480 0.002 0.000 0.264 206 M C 2.333 178.638 176.300 0.009 0.000 1.063 206 M CA 1.368 56.673 55.300 0.009 0.000 1.119 206 M CB -0.610 31.997 32.600 0.012 0.000 1.377 206 M HN 0.523 nan 8.290 nan 0.000 0.415 207 G N -0.070 108.734 108.800 0.008 0.000 2.421 207 G HA2 -0.146 3.815 3.960 0.002 0.000 0.216 207 G HA3 -0.146 3.815 3.960 0.002 0.000 0.216 207 G C 1.470 176.371 174.900 0.002 0.000 1.171 207 G CA 0.762 45.866 45.100 0.005 0.000 0.775 207 G HN 0.306 nan 8.290 nan 0.000 0.543 208 V N 1.671 121.584 119.914 -0.002 0.000 2.332 208 V HA -0.168 3.953 4.120 0.002 0.000 0.248 208 V C 3.338 179.436 176.094 0.006 0.000 1.055 208 V CA 2.044 64.343 62.300 -0.002 0.000 1.038 208 V CB -0.920 30.899 31.823 -0.006 0.000 0.651 208 V HN 0.479 nan 8.190 nan 0.000 0.450 209 A N -0.534 122.291 122.820 0.009 0.000 1.933 209 A HA -0.303 4.018 4.320 0.002 0.000 0.218 209 A C 2.181 179.772 177.584 0.012 0.000 1.175 209 A CA 2.176 54.221 52.037 0.014 0.000 0.628 209 A CB -0.524 18.485 19.000 0.015 0.000 0.814 209 A HN 0.539 nan 8.150 nan 0.000 0.444 210 Q N -0.097 119.709 119.800 0.009 0.000 2.084 210 Q HA -0.017 4.324 4.340 0.002 0.000 0.202 210 Q C 2.068 178.072 176.000 0.007 0.000 0.978 210 Q CA 2.132 57.940 55.803 0.008 0.000 0.844 210 Q CB -0.654 28.089 28.738 0.007 0.000 0.898 210 Q HN 0.549 nan 8.270 nan 0.000 0.426 211 A N -0.611 122.212 122.820 0.005 0.000 1.908 211 A HA -0.143 4.178 4.320 0.002 0.000 0.218 211 A C 2.281 179.868 177.584 0.005 0.000 1.181 211 A CA 1.741 53.780 52.037 0.003 0.000 0.627 211 A CB -0.864 18.136 19.000 0.001 0.000 0.818 211 A HN 0.276 nan 8.150 nan 0.000 0.445 212 V N -0.332 119.587 119.914 0.008 0.000 2.358 212 V HA -0.203 3.918 4.120 0.002 0.000 0.246 212 V C 3.035 179.135 176.094 0.010 0.000 1.047 212 V CA 1.825 64.131 62.300 0.010 0.000 1.035 212 V CB -1.104 30.728 31.823 0.016 0.000 0.658 212 V HN 0.620 nan 8.190 nan 0.000 0.452 213 A N 0.437 123.263 122.820 0.010 0.000 1.902 213 A HA -0.217 4.104 4.320 0.002 0.000 0.217 213 A C 2.031 179.620 177.584 0.007 0.000 1.181 213 A CA 1.935 53.977 52.037 0.010 0.000 0.623 213 A CB -0.674 18.332 19.000 0.010 0.000 0.818 213 A HN 0.581 nan 8.150 nan 0.000 0.443 214 N N 0.602 119.306 118.700 0.006 0.000 2.205 214 N HA -0.102 4.639 4.740 0.002 0.000 0.186 214 N C 1.497 177.010 175.510 0.004 0.000 1.015 214 N CA 1.507 54.560 53.050 0.005 0.000 0.862 214 N CB -0.484 38.005 38.487 0.004 0.000 0.986 214 N HN 0.482 nan 8.380 nan 0.000 0.429 215 A N -0.263 122.559 122.820 0.004 0.000 2.251 215 A HA 0.422 4.743 4.320 0.002 0.000 0.209 215 A C 1.375 178.961 177.584 0.004 0.000 1.187 215 A CA 0.586 52.625 52.037 0.003 0.000 0.823 215 A CB -0.475 18.526 19.000 0.002 0.000 0.846 215 A HN 0.291 nan 8.150 nan 0.000 0.486 216 G N -0.214 108.589 108.800 0.005 0.000 2.198 216 G HA2 -0.247 3.714 3.960 0.002 0.000 0.260 216 G HA3 -0.247 3.714 3.960 0.002 0.000 0.260 216 G C 0.508 175.411 174.900 0.007 0.000 1.025 216 G CA 0.633 45.736 45.100 0.006 0.000 0.769 216 G HN 0.406 nan 8.290 nan 0.000 0.507 217 K N 0.284 120.689 120.400 0.008 0.000 2.478 217 K HA 0.139 4.460 4.320 0.002 0.000 0.205 217 K C 0.749 177.357 176.600 0.014 0.000 1.033 217 K CA -0.032 56.261 56.287 0.010 0.000 1.091 217 K CB 0.632 33.137 32.500 0.008 0.000 0.844 217 K HN 0.342 nan 8.250 nan 0.000 0.507 218 T N 0.634 115.197 114.554 0.015 0.000 2.902 218 T HA 0.162 4.512 4.350 0.002 0.000 0.301 218 T C 1.295 176.008 174.700 0.022 0.000 1.012 218 T CA 1.381 63.493 62.100 0.020 0.000 1.151 218 T CB 0.775 69.654 68.868 0.018 0.000 0.946 218 T HN 0.620 nan 8.240 nan 0.000 0.542 219 G N 3.279 112.097 108.800 0.029 0.000 2.267 219 G HA2 -0.311 3.650 3.960 0.002 0.000 0.257 219 G HA3 -0.311 3.650 3.960 0.002 0.000 0.257 219 G C 1.030 175.946 174.900 0.026 0.000 0.998 219 G CA 0.583 45.701 45.100 0.031 0.000 0.620 219 G HN 0.661 nan 8.290 nan 0.000 0.529 220 K N -0.533 119.879 120.400 0.021 0.000 2.323 220 K HA 0.391 4.712 4.320 0.002 0.000 0.197 220 K C 0.409 177.017 176.600 0.014 0.000 1.043 220 K CA 0.781 57.077 56.287 0.014 0.000 0.997 220 K CB 1.024 33.529 32.500 0.009 0.000 0.807 220 K HN 0.283 nan 8.250 nan 0.000 0.497 221 V N 3.039 122.966 119.914 0.022 0.000 2.444 221 V HA 0.247 4.368 4.120 0.002 0.000 0.294 221 V C -0.141 175.981 176.094 0.047 0.000 1.022 221 V CA -0.827 61.489 62.300 0.026 0.000 0.850 221 V CB 1.617 33.452 31.823 0.020 0.000 0.992 221 V HN 0.121 nan 8.190 nan 0.000 0.426 222 L N 4.940 126.199 121.223 0.061 0.000 2.456 222 L HA 0.395 4.736 4.340 0.002 0.000 0.272 222 L C -0.368 176.573 176.870 0.119 0.000 1.189 222 L CA -0.064 54.842 54.840 0.109 0.000 0.846 222 L CB 0.776 42.913 42.059 0.130 0.000 1.111 222 L HN 0.352 nan 8.230 nan 0.000 0.475 223 V N 4.070 124.062 119.914 0.130 0.000 2.482 223 V HA 0.391 4.512 4.120 0.002 0.000 0.295 223 V C -0.232 175.939 176.094 0.129 0.000 1.026 223 V CA -0.535 61.829 62.300 0.107 0.000 0.856 223 V CB 2.129 33.989 31.823 0.062 0.000 1.001 223 V HN 0.447 nan 8.190 nan 0.000 0.424 224 V N 4.090 124.095 119.914 0.153 0.000 2.483 224 V HA 0.829 4.950 4.120 0.002 0.000 0.297 224 V C 0.659 176.803 176.094 0.083 0.000 1.027 224 V CA -0.108 62.297 62.300 0.176 0.000 0.855 224 V CB 1.674 33.713 31.823 0.360 0.000 0.995 224 V HN 0.914 nan 8.190 nan 0.000 0.424 225 G N 2.897 111.718 108.800 0.035 0.000 2.642 225 G HA2 0.744 4.705 3.960 0.002 0.000 0.291 225 G HA3 0.744 4.705 3.960 0.002 0.000 0.291 225 G C -0.696 174.227 174.900 0.038 0.000 1.345 225 G CA -0.517 44.569 45.100 -0.024 0.000 1.043 225 G HN 0.582 nan 8.290 nan 0.000 0.528 226 T N -0.115 114.451 114.554 0.020 0.000 2.971 226 T HA 0.583 4.934 4.350 0.002 0.000 0.304 226 T C -0.712 174.000 174.700 0.020 0.000 1.038 226 T CA -0.296 61.844 62.100 0.067 0.000 1.007 226 T CB 2.090 71.034 68.868 0.128 0.000 1.055 226 T HN 0.543 nan 8.240 nan 0.000 0.451 227 D N 1.110 121.514 120.400 0.007 0.000 2.582 227 D HA -0.080 4.561 4.640 0.002 0.000 0.224 227 D C 1.208 177.503 176.300 -0.007 0.000 0.582 227 D CA 1.354 55.339 54.000 -0.026 0.000 0.914 227 D CB -1.216 39.538 40.800 -0.077 0.000 1.518 227 D HN 1.136 nan 8.370 nan 0.000 0.690 228 G N 1.947 110.742 108.800 -0.008 0.000 2.160 228 G HA2 -0.277 3.684 3.960 0.002 0.000 0.244 228 G HA3 -0.277 3.684 3.960 0.002 0.000 0.244 228 G C 0.500 175.402 174.900 0.003 0.000 1.022 228 G CA 0.521 45.618 45.100 -0.005 0.000 0.741 228 G HN 0.822 nan 8.290 nan 0.000 0.508 229 I N -2.374 118.192 120.570 -0.006 0.000 2.813 229 I HA 0.347 4.518 4.170 0.002 0.000 0.287 229 I C -0.429 175.691 176.117 0.004 0.000 1.196 229 I CA -1.574 59.725 61.300 -0.002 0.000 1.421 229 I CB 0.661 38.650 38.000 -0.020 0.000 1.365 229 I HN -0.098 nan 8.210 nan 0.000 0.591 230 P HA -0.168 nan 4.420 nan 0.000 0.216 230 P C 1.126 178.430 177.300 0.006 0.000 1.150 230 P CA 1.632 64.737 63.100 0.009 0.000 0.843 230 P CB 0.115 31.824 31.700 0.015 0.000 0.787 231 E N -0.368 119.837 120.200 0.008 0.000 2.118 231 E HA -0.157 4.193 4.350 0.002 0.000 0.195 231 E C 2.107 178.710 176.600 0.005 0.000 0.992 231 E CA 1.655 58.060 56.400 0.008 0.000 0.804 231 E CB -0.894 28.812 29.700 0.011 0.000 0.741 231 E HN 0.209 nan 8.360 nan 0.000 0.458 232 A N 0.729 123.550 122.820 0.001 0.000 1.930 232 A HA -0.060 4.261 4.320 0.002 0.000 0.215 232 A C 1.924 179.504 177.584 -0.007 0.000 1.176 232 A CA 0.668 52.704 52.037 -0.002 0.000 0.632 232 A CB -0.070 18.927 19.000 -0.006 0.000 0.819 232 A HN -0.023 nan 8.150 nan 0.000 0.445 233 R N 0.285 120.780 120.500 -0.008 0.000 2.091 233 R HA -0.150 4.191 4.340 0.002 0.000 0.238 233 R C 2.112 178.408 176.300 -0.007 0.000 1.136 233 R CA 1.755 57.848 56.100 -0.012 0.000 0.959 233 R CB -0.635 29.658 30.300 -0.012 0.000 0.856 233 R HN 0.693 nan 8.270 nan 0.000 0.437 234 K N 0.416 120.814 120.400 -0.002 0.000 2.057 234 K HA -0.065 4.256 4.320 0.002 0.000 0.207 234 K C 2.203 178.804 176.600 0.003 0.000 1.049 234 K CA 1.273 57.561 56.287 0.001 0.000 0.931 234 K CB 0.004 32.506 32.500 0.005 0.000 0.714 234 K HN 0.064 nan 8.250 nan 0.000 0.440 235 M N 0.264 119.866 119.600 0.003 0.000 2.159 235 M HA -0.153 4.328 4.480 0.002 0.000 0.263 235 M C 2.095 178.398 176.300 0.006 0.000 1.063 235 M CA 1.154 56.458 55.300 0.006 0.000 1.110 235 M CB -0.000 32.605 32.600 0.008 0.000 1.374 235 M HN 0.001 nan 8.290 nan 0.000 0.411 236 V N 0.374 120.287 119.914 -0.001 0.000 2.358 236 V HA -0.229 3.892 4.120 0.002 0.000 0.246 236 V C 1.998 178.092 176.094 -0.001 0.000 1.047 236 V CA 1.794 64.091 62.300 -0.005 0.000 1.035 236 V CB -0.690 31.117 31.823 -0.026 0.000 0.658 236 V HN 0.475 nan 8.190 nan 0.000 0.452 237 E N 0.410 120.608 120.200 -0.002 0.000 2.110 237 E HA -0.178 4.173 4.350 0.002 0.000 0.193 237 E C 2.184 178.788 176.600 0.006 0.000 0.988 237 E CA 1.326 57.726 56.400 0.000 0.000 0.804 237 E CB -0.278 29.421 29.700 -0.002 0.000 0.745 237 E HN 0.600 nan 8.360 nan 0.000 0.458 238 A N 0.059 122.883 122.820 0.008 0.000 2.167 238 A HA 0.188 4.509 4.320 0.002 0.000 0.214 238 A C 1.809 179.401 177.584 0.014 0.000 1.151 238 A CA 0.957 53.000 52.037 0.010 0.000 0.735 238 A CB -0.199 18.806 19.000 0.010 0.000 0.802 238 A HN 0.352 nan 8.150 nan 0.000 0.467 239 G N -1.325 107.486 108.800 0.018 0.000 2.141 239 G HA2 -0.293 3.668 3.960 0.002 0.000 0.242 239 G HA3 -0.293 3.668 3.960 0.002 0.000 0.242 239 G C 0.589 175.505 174.900 0.027 0.000 0.982 239 G CA 0.600 45.715 45.100 0.025 0.000 0.662 239 G HN 0.560 nan 8.290 nan 0.000 0.527 240 Q N -1.007 118.807 119.800 0.022 0.000 2.408 240 Q HA 0.481 4.822 4.340 0.002 0.000 0.205 240 Q C 1.229 177.245 176.000 0.026 0.000 0.919 240 Q CA 0.550 56.367 55.803 0.022 0.000 0.932 240 Q CB 0.514 29.262 28.738 0.017 0.000 1.058 240 Q HN 0.639 nan 8.270 nan 0.000 0.517 241 M N -1.325 118.291 119.600 0.027 0.000 2.572 241 M HA 0.244 4.725 4.480 0.002 0.000 0.299 241 M C 0.161 176.488 176.300 0.045 0.000 1.205 241 M CA -0.305 55.015 55.300 0.034 0.000 0.876 241 M CB 2.306 34.917 32.600 0.019 0.000 1.728 241 M HN -0.123 nan 8.290 nan 0.000 0.458 242 T N 0.576 115.175 114.554 0.075 0.000 2.852 242 T HA 0.333 4.684 4.350 0.002 0.000 0.256 242 T C 0.263 174.974 174.700 0.019 0.000 1.038 242 T CA 0.760 62.932 62.100 0.120 0.000 1.141 242 T CB 0.151 69.169 68.868 0.250 0.000 0.869 242 T HN 0.744 nan 8.240 nan 0.000 0.439 243 A N -0.161 122.623 122.820 -0.060 0.000 2.586 243 A HA 0.683 5.004 4.320 0.002 0.000 0.290 243 A C -0.859 176.647 177.584 -0.130 0.000 1.086 243 A CA -0.612 51.276 52.037 -0.249 0.000 0.665 243 A CB 1.511 20.055 19.000 -0.760 0.000 1.279 243 A HN 0.048 nan 8.150 nan 0.000 0.423 244 T N -0.423 114.048 114.554 -0.138 0.000 2.900 244 T HA 0.555 4.906 4.350 0.002 0.000 0.303 244 T C -1.554 173.106 174.700 -0.066 0.000 1.142 244 T CA -0.269 61.794 62.100 -0.061 0.000 1.007 244 T CB 1.361 70.209 68.868 -0.034 0.000 1.156 244 T HN 1.132 nan 8.240 nan 0.000 0.490 245 V N 3.854 123.764 119.914 -0.007 0.000 2.353 245 V HA 0.661 4.782 4.120 0.002 0.000 0.264 245 V C 0.756 176.848 176.094 -0.003 0.000 1.049 245 V CA -0.708 61.588 62.300 -0.006 0.000 0.896 245 V CB 0.266 32.112 31.823 0.038 0.000 1.025 245 V HN 1.040 nan 8.190 nan 0.000 0.475 246 A N 5.151 127.958 122.820 -0.021 0.000 2.301 246 A HA 0.563 4.884 4.320 0.002 0.000 0.298 246 A C 0.196 177.775 177.584 -0.009 0.000 1.185 246 A CA -0.521 51.507 52.037 -0.014 0.000 0.830 246 A CB 0.470 19.454 19.000 -0.027 0.000 1.112 246 A HN 0.796 nan 8.150 nan 0.000 0.508 247 Q N 0.699 120.510 119.800 0.019 0.000 2.443 247 Q HA 0.110 4.451 4.340 0.002 0.000 0.232 247 Q C -0.423 175.563 176.000 -0.023 0.000 1.026 247 Q CA -0.298 55.522 55.803 0.029 0.000 0.924 247 Q CB 0.562 29.387 28.738 0.145 0.000 1.256 247 Q HN 0.694 nan 8.270 nan 0.000 0.519 248 N N 1.349 120.003 118.700 -0.077 0.000 2.904 248 N HA 0.170 4.910 4.740 0.002 0.000 0.257 248 N C -2.152 173.215 175.510 -0.239 0.000 1.363 248 N CA -2.124 50.843 53.050 -0.139 0.000 0.856 248 N CB 0.831 39.251 38.487 -0.112 0.000 1.166 248 N HN 0.271 nan 8.380 nan 0.000 0.499 249 P HA -0.141 nan 4.420 nan 0.000 0.216 249 P C 1.050 178.102 177.300 -0.413 0.000 1.150 249 P CA 1.000 63.667 63.100 -0.721 0.000 0.837 249 P CB 0.320 31.173 31.700 -1.411 0.000 0.786 250 A N 0.278 122.918 122.820 -0.301 0.000 1.908 250 A HA -0.228 4.093 4.320 0.002 0.000 0.218 250 A C 2.254 179.744 177.584 -0.157 0.000 1.181 250 A CA 2.296 54.215 52.037 -0.196 0.000 0.627 250 A CB -1.558 17.351 19.000 -0.151 0.000 0.818 250 A HN 0.136 nan 8.150 nan 0.000 0.445 251 D N -0.337 119.972 120.400 -0.152 0.000 2.149 251 D HA -0.045 4.595 4.640 0.002 0.000 0.201 251 D C 1.742 177.965 176.300 -0.128 0.000 0.972 251 D CA 0.863 54.788 54.000 -0.125 0.000 0.835 251 D CB -0.235 40.497 40.800 -0.114 0.000 0.966 251 D HN 0.469 nan 8.370 nan 0.000 0.476 252 I N 0.197 120.676 120.570 -0.151 0.000 2.208 252 I HA -0.169 4.002 4.170 0.002 0.000 0.245 252 I C 2.449 178.503 176.117 -0.105 0.000 1.097 252 I CA 1.386 62.605 61.300 -0.134 0.000 1.363 252 I CB -0.398 37.517 38.000 -0.140 0.000 1.051 252 I HN 0.088 nan 8.210 nan 0.000 0.413 253 G N 0.210 108.944 108.800 -0.110 0.000 2.414 253 G HA2 -0.210 3.751 3.960 0.002 0.000 0.215 253 G HA3 -0.210 3.751 3.960 0.002 0.000 0.215 253 G C 1.872 176.728 174.900 -0.074 0.000 1.188 253 G CA 0.767 45.824 45.100 -0.071 0.000 0.783 253 G HN 0.482 nan 8.290 nan 0.000 0.537 254 A N 0.261 123.029 122.820 -0.088 0.000 1.883 254 A HA -0.070 4.251 4.320 0.002 0.000 0.217 254 A C 2.526 180.059 177.584 -0.085 0.000 1.186 254 A CA 2.620 54.606 52.037 -0.085 0.000 0.624 254 A CB -1.071 17.878 19.000 -0.084 0.000 0.822 254 A HN 0.311 nan 8.150 nan 0.000 0.444 255 T N -0.413 114.089 114.554 -0.086 0.000 2.708 255 T HA -0.021 4.330 4.350 0.002 0.000 0.266 255 T C 1.982 176.638 174.700 -0.073 0.000 1.037 255 T CA 1.459 63.510 62.100 -0.083 0.000 1.146 255 T CB -0.661 68.151 68.868 -0.093 0.000 0.865 255 T HN 0.605 nan 8.240 nan 0.000 0.435 256 G N 1.378 110.138 108.800 -0.067 0.000 2.440 256 G HA2 -0.166 3.795 3.960 0.002 0.000 0.218 256 G HA3 -0.166 3.795 3.960 0.002 0.000 0.218 256 G C 1.529 176.398 174.900 -0.052 0.000 1.154 256 G CA 0.829 45.902 45.100 -0.045 0.000 0.767 256 G HN 0.410 nan 8.290 nan 0.000 0.552 257 L N 0.777 121.952 121.223 -0.079 0.000 2.027 257 L HA 0.101 4.442 4.340 0.002 0.000 0.206 257 L C 2.682 179.453 176.870 -0.166 0.000 1.074 257 L CA 2.522 57.280 54.840 -0.136 0.000 0.745 257 L CB -0.597 41.377 42.059 -0.142 0.000 0.898 257 L HN 0.271 nan 8.230 nan 0.000 0.433 258 K N -0.613 119.713 120.400 -0.124 0.000 2.063 258 K HA -0.201 4.120 4.320 0.002 0.000 0.208 258 K C 2.098 178.639 176.600 -0.097 0.000 1.048 258 K CA 1.967 58.186 56.287 -0.114 0.000 0.928 258 K CB -0.291 32.158 32.500 -0.086 0.000 0.713 258 K HN 0.420 nan 8.250 nan 0.000 0.442 259 L N 0.401 121.583 121.223 -0.067 0.000 2.083 259 L HA -0.183 4.157 4.340 0.002 0.000 0.209 259 L C 2.758 179.613 176.870 -0.024 0.000 1.083 259 L CA 1.303 56.124 54.840 -0.032 0.000 0.752 259 L CB -0.306 41.752 42.059 -0.002 0.000 0.899 259 L HN 0.382 nan 8.230 nan 0.000 0.433 260 M N -0.606 118.972 119.600 -0.036 0.000 2.086 260 M HA -0.183 4.297 4.480 0.002 0.000 0.261 260 M C 2.145 178.379 176.300 -0.109 0.000 1.067 260 M CA 1.625 56.924 55.300 -0.001 0.000 1.116 260 M CB 0.039 32.647 32.600 0.014 0.000 1.348 260 M HN -0.001 nan 8.290 nan 0.000 0.407 261 V N 0.465 120.236 119.914 -0.238 0.000 2.427 261 V HA -0.260 3.861 4.120 0.002 0.000 0.248 261 V C 1.778 177.784 176.094 -0.147 0.000 1.051 261 V CA 1.908 64.070 62.300 -0.230 0.000 1.048 261 V CB -0.904 30.755 31.823 -0.273 0.000 0.666 261 V HN 0.456 nan 8.190 nan 0.000 0.456 262 D N 0.500 120.828 120.400 -0.120 0.000 2.117 262 D HA -0.089 4.552 4.640 0.002 0.000 0.198 262 D C 2.239 178.475 176.300 -0.107 0.000 0.982 262 D CA 1.583 55.530 54.000 -0.089 0.000 0.828 262 D CB -0.286 40.480 40.800 -0.057 0.000 0.967 262 D HN 0.421 nan 8.370 nan 0.000 0.464 263 A N 1.072 123.820 122.820 -0.120 0.000 1.933 263 A HA -0.190 4.131 4.320 0.002 0.000 0.218 263 A C 2.078 179.403 177.584 -0.432 0.000 1.175 263 A CA 1.417 53.373 52.037 -0.136 0.000 0.628 263 A CB -0.438 18.570 19.000 0.013 0.000 0.814 263 A HN 0.096 nan 8.150 nan 0.000 0.444 264 E N 0.729 120.510 120.200 -0.698 0.000 2.160 264 E HA -0.219 4.132 4.350 0.002 0.000 0.195 264 E C 1.727 178.129 176.600 -0.330 0.000 0.991 264 E CA 1.448 57.304 56.400 -0.907 0.000 0.810 264 E CB -0.225 29.214 29.700 -0.434 0.000 0.742 264 E HN 0.674 nan 8.360 nan 0.000 0.466 265 K N 0.295 120.586 120.400 -0.182 0.000 2.211 265 K HA -0.105 4.216 4.320 0.002 0.000 0.204 265 K C 2.255 178.832 176.600 -0.039 0.000 1.047 265 K CA 1.370 57.611 56.287 -0.077 0.000 0.935 265 K CB -0.153 32.315 32.500 -0.053 0.000 0.728 265 K HN 0.131 nan 8.250 nan 0.000 0.452 266 S N -0.498 115.180 115.700 -0.037 0.000 2.461 266 S HA -0.004 4.467 4.470 0.002 0.000 0.228 266 S C 1.663 176.302 174.600 0.066 0.000 1.005 266 S CA 0.834 59.048 58.200 0.024 0.000 0.942 266 S CB -0.078 63.152 63.200 0.050 0.000 0.776 266 S HN 0.449 nan 8.310 nan 0.000 0.514 267 G N 0.650 109.508 108.800 0.097 0.000 2.184 267 G HA2 -0.268 3.692 3.960 0.002 0.000 0.264 267 G HA3 -0.268 3.692 3.960 0.002 0.000 0.264 267 G C -0.034 174.992 174.900 0.211 0.000 0.975 267 G CA 0.620 45.821 45.100 0.168 0.000 0.642 267 G HN 0.654 nan 8.290 nan 0.000 0.536 268 K N 0.078 120.618 120.400 0.234 0.000 2.427 268 K HA 0.581 4.902 4.320 0.002 0.000 0.252 268 K C 0.573 177.301 176.600 0.214 0.000 0.931 268 K CA -0.512 55.858 56.287 0.139 0.000 0.793 268 K CB 3.076 35.622 32.500 0.076 0.000 1.211 268 K HN 0.547 nan 8.250 nan 0.000 0.426 269 V N 0.864 120.769 119.914 -0.016 0.000 3.096 269 V HA 0.250 4.371 4.120 0.002 0.000 0.306 269 V C 0.696 176.902 176.094 0.188 0.000 1.088 269 V CA -0.735 61.565 62.300 -0.000 0.000 1.129 269 V CB 0.520 32.085 31.823 -0.429 0.000 1.014 269 V HN 0.819 nan 8.190 nan 0.000 0.486 270 I N 4.080 124.857 120.570 0.346 0.000 2.752 270 I HA 0.219 4.390 4.170 0.002 0.000 0.289 270 I C -1.902 174.497 176.117 0.470 0.000 1.197 270 I CA -1.239 60.271 61.300 0.350 0.000 1.432 270 I CB 1.036 39.224 38.000 0.313 0.000 1.359 270 I HN 0.659 nan 8.210 nan 0.000 0.571 271 P HA 0.038 nan 4.420 nan 0.000 0.272 271 P C 0.637 178.060 177.300 0.205 0.000 1.230 271 P CA -0.185 63.117 63.100 0.337 0.000 0.788 271 P CB 0.565 32.380 31.700 0.192 0.000 0.949 272 L N 0.932 122.217 121.223 0.102 0.000 2.191 272 L HA -0.162 4.179 4.340 0.002 0.000 0.212 272 L C 1.445 178.280 176.870 -0.059 0.000 1.103 272 L CA 1.644 56.400 54.840 -0.140 0.000 0.769 272 L CB -0.824 41.109 42.059 -0.210 0.000 0.908 272 L HN 0.473 nan 8.230 nan 0.000 0.438 273 D N -0.517 119.890 120.400 0.011 0.000 2.319 273 D HA -0.040 4.601 4.640 0.002 0.000 0.230 273 D C 0.588 176.902 176.300 0.024 0.000 1.094 273 D CA 0.122 54.129 54.000 0.012 0.000 0.856 273 D CB 0.033 40.849 40.800 0.026 0.000 0.915 273 D HN 0.141 nan 8.370 nan 0.000 0.517 274 K N 0.292 120.714 120.400 0.037 0.000 2.270 274 K HA 0.617 4.938 4.320 0.002 0.000 0.255 274 K C -0.906 175.717 176.600 0.039 0.000 0.936 274 K CA -0.929 55.387 56.287 0.048 0.000 0.809 274 K CB 1.915 34.463 32.500 0.080 0.000 1.131 274 K HN -0.011 nan 8.250 nan 0.000 0.427 275 A N 4.941 127.783 122.820 0.036 0.000 2.440 275 A HA 0.330 4.650 4.320 0.002 0.000 0.251 275 A C -2.275 175.349 177.584 0.066 0.000 1.089 275 A CA -1.095 50.962 52.037 0.034 0.000 0.779 275 A CB -0.349 18.669 19.000 0.030 0.000 1.022 275 A HN 0.544 nan 8.150 nan 0.000 0.492 276 P HA 0.151 nan 4.420 nan 0.000 0.267 276 P C -0.104 177.283 177.300 0.145 0.000 1.200 276 P CA -0.107 63.063 63.100 0.117 0.000 0.772 276 P CB 0.444 32.215 31.700 0.119 0.000 0.855 277 E N 1.799 122.092 120.200 0.155 0.000 2.452 277 E HA 0.027 4.378 4.350 0.002 0.000 0.261 277 E C -1.404 175.353 176.600 0.261 0.000 0.987 277 E CA 0.186 56.685 56.400 0.165 0.000 0.926 277 E CB -0.161 29.607 29.700 0.114 0.000 0.934 277 E HN 0.178 nan 8.360 nan 0.000 0.452 278 F N 5.163 125.153 119.950 0.066 0.000 2.311 278 F HA 0.387 4.914 4.527 0.001 0.000 0.371 278 F C -0.886 174.913 175.800 -0.001 0.000 1.083 278 F CA -1.305 56.737 58.000 0.070 0.000 1.113 278 F CB 0.525 39.580 39.000 0.091 0.000 1.349 278 F HN 0.318 nan 8.300 nan 0.000 0.470 279 K N 6.512 126.811 120.400 -0.169 0.000 2.263 279 K HA 0.531 4.852 4.320 0.002 0.000 0.272 279 K C -1.540 174.801 176.600 -0.430 0.000 1.033 279 K CA -0.254 55.877 56.287 -0.261 0.000 0.884 279 K CB 0.621 33.039 32.500 -0.136 0.000 1.107 279 K HN 0.694 nan 8.250 nan 0.000 0.460 280 L N 4.590 125.550 121.223 -0.437 0.000 2.289 280 L HA 0.482 4.823 4.340 0.002 0.000 0.285 280 L C -0.539 176.187 176.870 -0.240 0.000 1.049 280 L CA -1.302 53.305 54.840 -0.389 0.000 0.804 280 L CB 1.714 43.538 42.059 -0.391 0.000 1.195 280 L HN 0.296 nan 8.230 nan 0.000 0.428 281 V N 1.832 121.624 119.914 -0.204 0.000 2.427 281 V HA 0.172 4.293 4.120 0.002 0.000 0.286 281 V C 0.004 176.025 176.094 -0.121 0.000 1.034 281 V CA -0.635 61.575 62.300 -0.149 0.000 0.893 281 V CB 1.755 33.492 31.823 -0.142 0.000 0.982 281 V HN 0.641 nan 8.190 nan 0.000 0.452 282 D N 3.002 123.341 120.400 -0.101 0.000 2.423 282 D HA 0.167 4.808 4.640 0.002 0.000 0.238 282 D C 0.470 176.727 176.300 -0.070 0.000 1.142 282 D CA 0.308 54.260 54.000 -0.081 0.000 0.884 282 D CB 1.104 41.862 40.800 -0.070 0.000 1.199 282 D HN 0.712 nan 8.370 nan 0.000 0.438 283 S N 1.965 117.631 115.700 -0.057 0.000 2.669 283 S HA 0.611 5.082 4.470 0.002 0.000 0.270 283 S C 0.243 174.815 174.600 -0.046 0.000 1.225 283 S CA -0.851 57.322 58.200 -0.046 0.000 0.991 283 S CB 0.948 64.129 63.200 -0.033 0.000 0.987 283 S HN 0.418 nan 8.310 nan 0.000 0.552 284 I N 1.346 121.890 120.570 -0.044 0.000 2.447 284 I HA 0.295 4.466 4.170 0.002 0.000 0.287 284 I C -0.953 175.132 176.117 -0.053 0.000 1.023 284 I CA -0.887 60.385 61.300 -0.047 0.000 1.083 284 I CB 1.799 39.770 38.000 -0.049 0.000 1.245 284 I HN 0.538 nan 8.210 nan 0.000 0.434 285 L N 8.526 129.714 121.223 -0.059 0.000 2.360 285 L HA 0.380 4.721 4.340 0.002 0.000 0.276 285 L C -0.620 176.184 176.870 -0.110 0.000 1.121 285 L CA 0.301 55.085 54.840 -0.093 0.000 0.845 285 L CB 0.984 42.990 42.059 -0.089 0.000 1.143 285 L HN 0.340 nan 8.230 nan 0.000 0.452 286 V N 4.920 124.751 119.914 -0.140 0.000 2.409 286 V HA 0.408 4.528 4.120 0.002 0.000 0.291 286 V C 0.688 176.671 176.094 -0.185 0.000 1.020 286 V CA 0.251 62.478 62.300 -0.122 0.000 0.848 286 V CB 1.267 33.039 31.823 -0.085 0.000 0.990 286 V HN 0.949 nan 8.190 nan 0.000 0.430 287 T N 0.454 114.919 114.554 -0.149 0.000 3.043 287 T HA 0.330 4.681 4.350 0.002 0.000 0.272 287 T C 0.148 174.820 174.700 -0.046 0.000 0.990 287 T CA -0.019 61.988 62.100 -0.155 0.000 0.897 287 T CB 0.211 69.008 68.868 -0.119 0.000 1.111 287 T HN 0.747 nan 8.240 nan 0.000 0.529 288 Q N 0.000 119.778 119.800 -0.037 0.000 2.315 288 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 288 Q CA 0.000 55.795 55.803 -0.012 0.000 1.022 288 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 288 Q HN 0.000 nan 8.270 nan 0.000 0.481