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 1ula_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENGYTYEDY KNTAEWLLSH TKHRPQVAII CGSGLGGLTD KLTQAQIFDY DATA SEQUENCE SEIPNFPRST VPGHAGRLVF GFLNGRACVM MQGRFHMYEG YPLWKVTFPV DATA SEQUENCE RVFHLLGVDT LVVTNAAGGL NPKFEVGDIM LIRDHINLPG FSGQNPLRGP DATA SEQUENCE NDERFGDRFP AMSDAYDRTM RQRALSTWKQ MGEQRELQEG TYVMVAGPSF DATA SEQUENCE ETVAECRVLQ KLGADAVGMS TVPEVIVARH CGLRVFGFSL ITNKVIMDYE DATA SEQUENCE SLEKANHEEV LAAGKQAAQK LEQFVSILMA SIPLPDKAS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.254 176.300 -0.076 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 E N 2.868 122.995 120.200 -0.121 0.000 2.351 2 E HA 0.303 4.644 4.350 -0.016 0.000 0.255 2 E C -0.970 175.439 176.600 -0.319 0.000 1.188 2 E CA -0.312 55.996 56.400 -0.154 0.000 0.940 2 E CB 0.713 30.341 29.700 -0.120 0.000 1.094 2 E HN 0.691 nan 8.360 nan 0.000 0.474 3 N N -0.364 118.145 118.700 -0.319 0.000 2.442 3 N HA 0.198 4.929 4.740 -0.016 0.000 0.265 3 N C 0.913 175.962 175.510 -0.769 0.000 1.138 3 N CA 0.282 52.946 53.050 -0.644 0.000 0.956 3 N CB 0.957 39.313 38.487 -0.218 0.000 1.067 3 N HN 0.690 nan 8.380 nan 0.000 0.474 4 G N 1.330 109.259 108.800 -1.452 0.000 2.601 4 G HA2 -0.226 3.724 3.960 -0.016 0.000 0.214 4 G HA3 -0.226 3.724 3.960 -0.016 0.000 0.214 4 G C -0.334 174.047 174.900 -0.866 0.000 1.132 4 G CA 0.838 45.229 45.100 -1.182 0.000 0.761 4 G HN 0.489 nan 8.290 nan 0.000 0.550 5 Y N 1.115 121.109 120.300 -0.510 0.000 2.342 5 Y HA 0.431 4.979 4.550 -0.002 0.000 0.338 5 Y C 0.738 176.516 175.900 -0.204 0.000 0.965 5 Y CA -1.437 56.479 58.100 -0.308 0.000 1.159 5 Y CB 1.275 39.591 38.460 -0.240 0.000 1.157 5 Y HN 0.014 nan 8.280 nan 0.000 0.486 6 T N -0.037 114.524 114.554 0.012 0.000 2.875 6 T HA 0.145 4.485 4.350 -0.016 0.000 0.284 6 T C 0.991 175.783 174.700 0.154 0.000 0.995 6 T CA -0.563 61.592 62.100 0.092 0.000 1.060 6 T CB 0.764 69.664 68.868 0.054 0.000 0.967 6 T HN 0.665 nan 8.240 nan 0.000 0.476 7 Y N 2.013 122.460 120.300 0.244 0.000 2.073 7 Y HA -0.337 4.203 4.550 -0.017 0.000 0.270 7 Y C 2.387 178.414 175.900 0.212 0.000 1.226 7 Y CA 2.529 60.836 58.100 0.344 0.000 1.117 7 Y CB -0.225 38.317 38.460 0.136 0.000 0.939 7 Y HN 0.722 nan 8.280 nan 0.000 0.504 8 E N 0.392 120.754 120.200 0.270 0.000 2.219 8 E HA -0.219 4.121 4.350 -0.016 0.000 0.198 8 E C 1.804 178.437 176.600 0.056 0.000 0.998 8 E CA 1.454 57.949 56.400 0.159 0.000 0.818 8 E CB -0.467 29.305 29.700 0.120 0.000 0.741 8 E HN 0.652 nan 8.360 nan 0.000 0.477 9 D N -0.847 119.547 120.400 -0.010 0.000 2.144 9 D HA -0.148 4.482 4.640 -0.016 0.000 0.200 9 D C 1.749 178.018 176.300 -0.051 0.000 0.978 9 D CA 0.841 54.810 54.000 -0.053 0.000 0.833 9 D CB -0.084 40.661 40.800 -0.092 0.000 0.961 9 D HN 0.320 nan 8.370 nan 0.000 0.470 10 Y N 1.377 121.713 120.300 0.059 0.000 2.130 10 Y HA -0.094 4.447 4.550 -0.014 0.000 0.287 10 Y C 2.485 178.352 175.900 -0.054 0.000 1.124 10 Y CA 0.696 58.772 58.100 -0.041 0.000 1.118 10 Y CB -0.737 37.643 38.460 -0.133 0.000 0.994 10 Y HN -0.195 nan 8.280 nan 0.000 0.497 11 K N 0.754 121.161 120.400 0.011 0.000 2.013 11 K HA -0.317 3.994 4.320 -0.016 0.000 0.225 11 K C 1.901 178.562 176.600 0.102 0.000 1.056 11 K CA 2.282 58.590 56.287 0.035 0.000 0.971 11 K CB -0.543 31.993 32.500 0.060 0.000 0.731 11 K HN 0.258 nan 8.250 nan 0.000 0.450 12 N N -0.605 118.157 118.700 0.103 0.000 2.053 12 N HA -0.208 4.522 4.740 -0.016 0.000 0.200 12 N C 1.759 177.372 175.510 0.170 0.000 1.041 12 N CA 2.711 55.839 53.050 0.129 0.000 0.882 12 N CB -0.786 37.761 38.487 0.101 0.000 1.080 12 N HN 0.456 nan 8.380 nan 0.000 0.481 13 T N 1.556 116.211 114.554 0.167 0.000 2.699 13 T HA -0.168 4.172 4.350 -0.016 0.000 0.268 13 T C 2.006 176.845 174.700 0.231 0.000 1.036 13 T CA 1.617 63.838 62.100 0.202 0.000 1.147 13 T CB -0.534 68.516 68.868 0.304 0.000 0.862 13 T HN 0.428 nan 8.240 nan 0.000 0.446 14 A N 1.729 124.662 122.820 0.189 0.000 1.829 14 A HA -0.186 4.125 4.320 -0.016 0.000 0.216 14 A C 2.164 179.874 177.584 0.210 0.000 1.207 14 A CA 2.107 54.255 52.037 0.185 0.000 0.622 14 A CB -1.110 17.969 19.000 0.130 0.000 0.846 14 A HN 0.413 nan 8.150 nan 0.000 0.447 15 E N -1.106 119.202 120.200 0.179 0.000 2.170 15 E HA -0.311 4.029 4.350 -0.016 0.000 0.229 15 E C 1.532 178.257 176.600 0.208 0.000 1.074 15 E CA 2.224 58.723 56.400 0.165 0.000 0.930 15 E CB -0.626 29.172 29.700 0.164 0.000 0.806 15 E HN 0.719 nan 8.360 nan 0.000 0.478 16 W N 0.626 121.968 121.300 0.070 0.000 2.298 16 W HA -0.254 4.399 4.660 -0.012 0.000 0.328 16 W C 2.186 178.744 176.519 0.065 0.000 1.259 16 W CA 2.276 59.665 57.345 0.074 0.000 1.251 16 W CB -0.695 28.758 29.460 -0.013 0.000 1.161 16 W HN 0.135 nan 8.180 nan 0.000 0.466 17 L N -0.161 121.350 121.223 0.481 0.000 2.043 17 L HA -0.266 4.064 4.340 -0.016 0.000 0.212 17 L C 2.319 179.237 176.870 0.080 0.000 1.075 17 L CA 1.259 56.255 54.840 0.260 0.000 0.752 17 L CB -0.993 41.265 42.059 0.332 0.000 0.891 17 L HN 0.089 nan 8.230 nan 0.000 0.432 18 L N -1.053 120.240 121.223 0.117 0.000 2.610 18 L HA -0.035 4.295 4.340 -0.016 0.000 0.232 18 L C 1.465 178.325 176.870 -0.017 0.000 1.149 18 L CA 1.116 55.996 54.840 0.067 0.000 0.872 18 L CB -0.126 41.990 42.059 0.096 0.000 0.992 18 L HN 0.065 nan 8.230 nan 0.000 0.447 19 S N -2.822 112.831 115.700 -0.079 0.000 2.754 19 S HA 0.233 4.694 4.470 -0.016 0.000 0.247 19 S C 0.446 174.725 174.600 -0.535 0.000 1.031 19 S CA -0.267 57.795 58.200 -0.230 0.000 1.014 19 S CB -0.061 63.014 63.200 -0.210 0.000 0.918 19 S HN 0.420 nan 8.310 nan 0.000 0.519 20 H N 0.922 119.776 119.070 -0.361 0.000 3.787 20 H HA 0.186 4.733 4.556 -0.015 0.000 0.262 20 H C -0.040 175.221 175.328 -0.112 0.000 1.181 20 H CA 0.305 56.118 56.048 -0.391 0.000 1.159 20 H CB 1.114 30.357 29.762 -0.866 0.000 1.563 20 H HN 0.348 nan 8.280 nan 0.000 0.699 21 T N -0.805 113.717 114.554 -0.054 0.000 2.965 21 T HA 0.210 4.550 4.350 -0.016 0.000 0.306 21 T C 0.591 175.277 174.700 -0.023 0.000 0.991 21 T CA -1.113 60.962 62.100 -0.042 0.000 1.001 21 T CB 1.860 70.585 68.868 -0.238 0.000 0.984 21 T HN 0.136 nan 8.240 nan 0.000 0.446 22 K N 0.800 121.178 120.400 -0.037 0.000 2.520 22 K HA -0.088 4.222 4.320 -0.016 0.000 0.197 22 K C 0.494 177.067 176.600 -0.044 0.000 1.043 22 K CA 0.955 57.209 56.287 -0.054 0.000 0.944 22 K CB -0.403 32.042 32.500 -0.092 0.000 0.770 22 K HN 0.700 nan 8.250 nan 0.000 0.480 23 H N 1.123 120.189 119.070 -0.006 0.000 2.548 23 H HA 0.337 4.884 4.556 -0.016 0.000 0.331 23 H C -0.537 174.845 175.328 0.088 0.000 1.093 23 H CA -0.407 55.655 56.048 0.023 0.000 1.367 23 H CB 1.130 30.912 29.762 0.034 0.000 1.455 23 H HN -0.074 nan 8.280 nan 0.000 0.519 24 R N 3.713 124.338 120.500 0.209 0.000 2.422 24 R HA 0.271 4.601 4.340 -0.016 0.000 0.307 24 R C -2.462 173.896 176.300 0.097 0.000 1.004 24 R CA -1.577 54.612 56.100 0.148 0.000 0.882 24 R CB 1.301 31.662 30.300 0.102 0.000 1.164 24 R HN 0.492 nan 8.270 nan 0.000 0.489 25 P HA 0.181 nan 4.420 nan 0.000 0.284 25 P C -0.734 176.533 177.300 -0.056 0.000 1.258 25 P CA -0.430 62.626 63.100 -0.072 0.000 0.824 25 P CB 1.832 33.400 31.700 -0.220 0.000 1.038 26 Q N 0.886 120.654 119.800 -0.053 0.000 2.217 26 Q HA 0.227 4.558 4.340 -0.016 0.000 0.217 26 Q C -0.882 175.083 176.000 -0.058 0.000 0.844 26 Q CA 0.197 55.984 55.803 -0.026 0.000 0.957 26 Q CB 0.694 29.441 28.738 0.015 0.000 1.127 26 Q HN 0.277 nan 8.270 nan 0.000 0.503 27 V N 1.243 121.085 119.914 -0.120 0.000 2.668 27 V HA 0.628 4.738 4.120 -0.016 0.000 0.304 27 V C -0.748 175.181 176.094 -0.275 0.000 1.071 27 V CA -0.811 61.405 62.300 -0.140 0.000 0.894 27 V CB 1.475 33.248 31.823 -0.083 0.000 1.008 27 V HN 0.229 nan 8.190 nan 0.000 0.425 28 A N 5.970 128.601 122.820 -0.315 0.000 2.306 28 A HA 0.929 5.240 4.320 -0.016 0.000 0.314 28 A C -0.635 176.780 177.584 -0.282 0.000 1.164 28 A CA -0.465 51.252 52.037 -0.533 0.000 0.822 28 A CB 0.646 19.226 19.000 -0.701 0.000 1.130 28 A HN 0.758 nan 8.150 nan 0.000 0.496 29 I N 1.796 122.213 120.570 -0.255 0.000 2.646 29 I HA 0.423 4.583 4.170 -0.016 0.000 0.299 29 I C -0.925 175.150 176.117 -0.071 0.000 1.036 29 I CA -0.546 60.669 61.300 -0.140 0.000 1.074 29 I CB 2.143 40.069 38.000 -0.123 0.000 1.258 29 I HN 0.494 nan 8.210 nan 0.000 0.430 30 I N 4.109 124.650 120.570 -0.049 0.000 2.389 30 I HA 0.312 4.473 4.170 -0.016 0.000 0.288 30 I C -0.619 175.478 176.117 -0.034 0.000 0.999 30 I CA -0.338 60.948 61.300 -0.024 0.000 1.129 30 I CB 1.683 39.660 38.000 -0.038 0.000 1.288 30 I HN 0.486 nan 8.210 nan 0.000 0.444 31 C N 4.908 124.198 119.300 -0.018 0.000 2.330 31 C HA 0.765 5.216 4.460 -0.016 0.000 0.344 31 C C 0.909 175.908 174.990 0.015 0.000 1.273 31 C CA -0.321 58.698 59.018 0.001 0.000 1.879 31 C CB 0.296 28.041 27.740 0.008 0.000 2.376 31 C HN 0.922 nan 8.230 nan 0.000 0.534 32 G N 1.827 110.654 108.800 0.044 0.000 2.511 32 G HA2 0.522 4.473 3.960 -0.016 0.000 0.318 32 G HA3 0.522 4.473 3.960 -0.016 0.000 0.318 32 G C -0.519 174.468 174.900 0.145 0.000 1.210 32 G CA -0.239 44.916 45.100 0.093 0.000 0.969 32 G HN 0.766 nan 8.290 nan 0.000 0.484 33 S N -0.605 115.234 115.700 0.232 0.000 2.952 33 S HA 0.251 4.712 4.470 -0.016 0.000 0.351 33 S C 1.479 176.208 174.600 0.214 0.000 1.211 33 S CA 1.277 59.647 58.200 0.284 0.000 1.002 33 S CB 0.049 63.545 63.200 0.494 0.000 0.702 33 S HN 2.105 nan 8.310 nan 0.000 0.495 34 G N 2.415 111.322 108.800 0.179 0.000 2.393 34 G HA2 -0.225 3.726 3.960 -0.016 0.000 0.299 34 G HA3 -0.225 3.726 3.960 -0.016 0.000 0.299 34 G C 0.140 175.090 174.900 0.083 0.000 0.990 34 G CA 0.435 45.609 45.100 0.123 0.000 1.118 34 G HN 0.756 nan 8.290 nan 0.000 0.513 35 L N -1.274 119.995 121.223 0.076 0.000 3.888 35 L HA 0.332 4.662 4.340 -0.016 0.000 0.369 35 L C 2.284 179.177 176.870 0.039 0.000 1.200 35 L CA 0.778 55.649 54.840 0.051 0.000 1.268 35 L CB 0.184 42.273 42.059 0.050 0.000 1.573 35 L HN 0.300 nan 8.230 nan 0.000 0.632 36 G N -0.525 108.302 108.800 0.045 0.000 2.559 36 G HA2 -0.143 3.807 3.960 -0.016 0.000 0.216 36 G HA3 -0.143 3.807 3.960 -0.016 0.000 0.216 36 G C 1.489 176.401 174.900 0.022 0.000 1.126 36 G CA 0.640 45.758 45.100 0.029 0.000 0.778 36 G HN 0.449 nan 8.290 nan 0.000 0.543 37 G N 0.805 109.622 108.800 0.028 0.000 2.532 37 G HA2 -0.233 3.718 3.960 -0.016 0.000 0.222 37 G HA3 -0.233 3.718 3.960 -0.016 0.000 0.222 37 G C 1.601 176.510 174.900 0.015 0.000 1.102 37 G CA 0.600 45.715 45.100 0.023 0.000 0.742 37 G HN 0.470 nan 8.290 nan 0.000 0.577 38 L N 1.004 122.233 121.223 0.010 0.000 2.217 38 L HA -0.031 4.300 4.340 -0.016 0.000 0.211 38 L C 3.203 180.071 176.870 -0.005 0.000 1.107 38 L CA 1.561 56.403 54.840 0.003 0.000 0.783 38 L CB -0.279 41.777 42.059 -0.004 0.000 0.919 38 L HN 0.436 nan 8.230 nan 0.000 0.442 39 T N -4.849 109.700 114.554 -0.009 0.000 3.051 39 T HA -0.155 4.186 4.350 -0.016 0.000 0.269 39 T C 1.312 176.006 174.700 -0.010 0.000 1.127 39 T CA 1.055 63.144 62.100 -0.019 0.000 1.107 39 T CB -0.336 68.518 68.868 -0.024 0.000 0.898 39 T HN 0.226 nan 8.240 nan 0.000 0.517 40 D N 1.303 121.703 120.400 -0.000 0.000 2.224 40 D HA 0.044 4.674 4.640 -0.016 0.000 0.205 40 D C 1.969 178.274 176.300 0.009 0.000 0.965 40 D CA 0.826 54.828 54.000 0.004 0.000 0.852 40 D CB -0.135 40.670 40.800 0.008 0.000 0.947 40 D HN 0.343 nan 8.370 nan 0.000 0.494 41 K N -0.168 120.239 120.400 0.011 0.000 2.365 41 K HA 0.083 4.394 4.320 -0.016 0.000 0.199 41 K C 0.779 177.395 176.600 0.027 0.000 1.045 41 K CA 0.006 56.304 56.287 0.018 0.000 0.962 41 K CB -0.020 32.491 32.500 0.018 0.000 0.759 41 K HN 0.094 nan 8.250 nan 0.000 0.469 42 L N -0.064 121.171 121.223 0.020 0.000 2.456 42 L HA 0.089 4.419 4.340 -0.016 0.000 0.246 42 L C 0.614 177.525 176.870 0.069 0.000 1.238 42 L CA 0.217 55.079 54.840 0.036 0.000 0.826 42 L CB 0.436 42.492 42.059 -0.004 0.000 1.150 42 L HN 0.155 nan 8.230 nan 0.000 0.514 43 T N -2.013 112.617 114.554 0.127 0.000 2.956 43 T HA 0.362 4.703 4.350 -0.016 0.000 0.312 43 T C -0.633 174.219 174.700 0.254 0.000 1.151 43 T CA -0.705 61.486 62.100 0.152 0.000 1.024 43 T CB 1.842 70.788 68.868 0.130 0.000 1.140 43 T HN 0.529 nan 8.240 nan 0.000 0.473 44 Q N -0.864 119.063 119.800 0.211 0.000 2.493 44 Q HA -0.143 4.187 4.340 -0.016 0.000 0.260 44 Q C 0.472 176.615 176.000 0.238 0.000 0.905 44 Q CA 0.987 56.964 55.803 0.290 0.000 1.140 44 Q CB -2.646 26.425 28.738 0.555 0.000 1.435 44 Q HN 1.505 nan 8.270 nan 0.000 0.581 45 A N 1.021 123.898 122.820 0.095 0.000 2.565 45 A HA 0.238 4.548 4.320 -0.016 0.000 0.237 45 A C 0.523 178.085 177.584 -0.037 0.000 1.053 45 A CA 0.991 53.023 52.037 -0.008 0.000 0.755 45 A CB 0.221 19.211 19.000 -0.017 0.000 0.980 45 A HN 0.308 nan 8.150 nan 0.000 0.506 46 Q N 2.495 122.219 119.800 -0.127 0.000 2.414 46 Q HA 0.484 4.815 4.340 -0.016 0.000 0.256 46 Q C -1.355 174.395 176.000 -0.418 0.000 0.974 46 Q CA -0.413 55.231 55.803 -0.265 0.000 0.723 46 Q CB 0.762 29.331 28.738 -0.282 0.000 1.281 46 Q HN 0.673 nan 8.270 nan 0.000 0.470 47 I N 4.142 124.491 120.570 -0.368 0.000 2.342 47 I HA 0.350 4.511 4.170 -0.016 0.000 0.291 47 I C -0.759 175.153 176.117 -0.342 0.000 1.010 47 I CA -0.465 60.663 61.300 -0.288 0.000 1.308 47 I CB -0.005 37.911 38.000 -0.140 0.000 1.400 47 I HN 0.545 nan 8.210 nan 0.000 0.488 48 F N 3.215 123.202 119.950 0.062 0.000 2.499 48 F HA 0.342 4.860 4.527 -0.015 0.000 0.333 48 F C 0.061 175.852 175.800 -0.015 0.000 1.138 48 F CA -1.138 56.900 58.000 0.064 0.000 0.945 48 F CB 0.970 40.059 39.000 0.148 0.000 1.181 48 F HN 0.414 nan 8.300 nan 0.000 0.435 49 D N 1.598 122.068 120.400 0.117 0.000 2.362 49 D HA 0.097 4.728 4.640 -0.016 0.000 0.242 49 D C 0.698 176.991 176.300 -0.012 0.000 1.132 49 D CA -0.189 53.775 54.000 -0.060 0.000 0.907 49 D CB 0.750 41.512 40.800 -0.064 0.000 1.195 49 D HN 0.311 nan 8.370 nan 0.000 0.429 50 Y N 1.340 121.677 120.300 0.061 0.000 2.009 50 Y HA -0.309 4.233 4.550 -0.015 0.000 0.260 50 Y C 2.649 178.574 175.900 0.041 0.000 1.118 50 Y CA 1.158 59.296 58.100 0.064 0.000 1.087 50 Y CB -1.564 37.105 38.460 0.349 0.000 0.970 50 Y HN 0.419 nan 8.280 nan 0.000 0.481 51 S N 0.079 115.915 115.700 0.227 0.000 2.642 51 S HA -0.430 4.030 4.470 -0.016 0.000 0.330 51 S C 1.641 176.264 174.600 0.039 0.000 1.309 51 S CA 2.235 60.508 58.200 0.121 0.000 1.141 51 S CB -1.092 62.159 63.200 0.086 0.000 1.210 51 S HN 0.669 nan 8.310 nan 0.000 0.440 52 E N 1.074 121.278 120.200 0.007 0.000 2.204 52 E HA 0.042 4.383 4.350 -0.016 0.000 0.194 52 E C 0.472 176.852 176.600 -0.366 0.000 0.989 52 E CA 0.593 56.955 56.400 -0.064 0.000 0.824 52 E CB -0.314 29.422 29.700 0.061 0.000 0.756 52 E HN 0.631 nan 8.360 nan 0.000 0.477 53 I N 2.057 122.335 120.570 -0.486 0.000 2.441 53 I HA 0.036 4.197 4.170 -0.016 0.000 0.287 53 I C -1.658 174.108 176.117 -0.585 0.000 1.049 53 I CA -2.068 58.670 61.300 -0.938 0.000 1.381 53 I CB 0.514 38.133 38.000 -0.634 0.000 1.409 53 I HN -0.199 nan 8.210 nan 0.000 0.523 54 P HA -0.182 nan 4.420 nan 0.000 0.203 54 P C 0.370 177.611 177.300 -0.098 0.000 0.967 54 P CA 1.402 64.297 63.100 -0.343 0.000 0.946 54 P CB 0.019 31.525 31.700 -0.324 0.000 0.690 55 N N -0.896 117.809 118.700 0.008 0.000 2.441 55 N HA 0.051 4.781 4.740 -0.016 0.000 0.225 55 N C -0.313 175.122 175.510 -0.125 0.000 1.208 55 N CA 0.140 53.155 53.050 -0.058 0.000 0.847 55 N CB -0.712 37.713 38.487 -0.103 0.000 1.121 55 N HN 0.141 nan 8.380 nan 0.000 0.479 56 F N 2.886 122.772 119.950 -0.106 0.000 2.472 56 F HA 0.185 4.704 4.527 -0.013 0.000 0.364 56 F C -1.496 174.270 175.800 -0.058 0.000 1.090 56 F CA -2.145 55.841 58.000 -0.023 0.000 1.188 56 F CB 0.612 39.691 39.000 0.133 0.000 1.105 56 F HN -0.003 nan 8.300 nan 0.000 0.536 57 P HA -0.112 nan 4.420 nan 0.000 0.255 57 P C -0.360 176.923 177.300 -0.029 0.000 1.173 57 P CA 0.216 63.130 63.100 -0.310 0.000 0.780 57 P CB 0.228 31.409 31.700 -0.865 0.000 0.758 58 R N 2.920 123.487 120.500 0.111 0.000 2.679 58 R HA 0.306 4.636 4.340 -0.016 0.000 0.269 58 R C 0.220 176.713 176.300 0.322 0.000 1.076 58 R CA -0.110 56.161 56.100 0.285 0.000 1.160 58 R CB 0.394 30.799 30.300 0.176 0.000 1.054 58 R HN 0.308 nan 8.270 nan 0.000 0.507 59 S N 0.576 116.536 115.700 0.434 0.000 2.617 59 S HA 0.239 4.699 4.470 -0.016 0.000 0.269 59 S C -0.265 174.495 174.600 0.267 0.000 1.292 59 S CA -0.324 58.131 58.200 0.426 0.000 1.010 59 S CB 1.095 64.563 63.200 0.447 0.000 0.944 59 S HN 0.757 nan 8.310 nan 0.000 0.536 60 T N -1.134 113.567 114.554 0.246 0.000 2.852 60 T HA 0.303 4.644 4.350 -0.016 0.000 0.281 60 T C 1.579 176.351 174.700 0.120 0.000 0.993 60 T CA -0.616 61.564 62.100 0.134 0.000 0.933 60 T CB -0.044 68.868 68.868 0.074 0.000 1.187 60 T HN 0.243 nan 8.240 nan 0.000 0.559 61 V N 1.558 121.515 119.914 0.071 0.000 2.402 61 V HA -0.203 3.907 4.120 -0.016 0.000 0.264 61 V C 0.453 176.569 176.094 0.036 0.000 1.112 61 V CA 2.079 64.404 62.300 0.042 0.000 1.110 61 V CB -2.399 29.438 31.823 0.024 0.000 0.689 61 V HN 0.888 nan 8.190 nan 0.000 0.459 62 P HA 0.160 nan 4.420 nan 0.000 0.220 62 P C 0.653 177.971 177.300 0.030 0.000 1.148 62 P CA 1.937 65.066 63.100 0.049 0.000 0.803 62 P CB 0.023 31.771 31.700 0.080 0.000 0.782 63 G N -1.975 106.844 108.800 0.032 0.000 2.322 63 G HA2 0.106 4.057 3.960 -0.016 0.000 0.295 63 G HA3 0.106 4.057 3.960 -0.016 0.000 0.295 63 G C -0.732 174.193 174.900 0.041 0.000 1.369 63 G CA -0.527 44.572 45.100 -0.002 0.000 0.821 63 G HN -0.069 nan 8.290 nan 0.000 0.536 64 H N -0.095 118.997 119.070 0.037 0.000 2.543 64 H HA 0.452 4.998 4.556 -0.016 0.000 0.269 64 H C 1.365 176.701 175.328 0.012 0.000 1.005 64 H CA 0.826 56.888 56.048 0.025 0.000 1.146 64 H CB 0.204 29.976 29.762 0.016 0.000 1.353 64 H HN 0.655 nan 8.280 nan 0.000 0.595 65 A N 0.485 123.384 122.820 0.131 0.000 2.412 65 A HA 0.606 4.917 4.320 -0.016 0.000 0.334 65 A C 0.366 177.979 177.584 0.049 0.000 1.419 65 A CA 0.003 52.083 52.037 0.073 0.000 0.930 65 A CB 0.022 19.063 19.000 0.069 0.000 1.149 65 A HN 0.317 nan 8.150 nan 0.000 0.515 66 G N 3.418 112.198 108.800 -0.033 0.000 1.974 66 G HA2 0.521 4.471 3.960 -0.016 0.000 0.303 66 G HA3 0.521 4.471 3.960 -0.016 0.000 0.303 66 G C -0.943 173.631 174.900 -0.544 0.000 2.080 66 G CA -0.694 44.331 45.100 -0.125 0.000 0.896 66 G HN 1.139 nan 8.290 nan 0.000 0.514 67 R N 1.411 121.581 120.500 -0.550 0.000 2.741 67 R HA 0.630 4.961 4.340 -0.016 0.000 0.274 67 R C -2.351 173.857 176.300 -0.153 0.000 1.029 67 R CA -1.146 54.596 56.100 -0.596 0.000 0.880 67 R CB 1.211 31.352 30.300 -0.264 0.000 1.264 67 R HN 0.763 nan 8.270 nan 0.000 0.465 68 L N 1.451 122.688 121.223 0.024 0.000 2.283 68 L HA 0.416 4.747 4.340 -0.016 0.000 0.281 68 L C -0.884 176.096 176.870 0.182 0.000 1.033 68 L CA -0.709 54.251 54.840 0.200 0.000 0.848 68 L CB 1.267 43.524 42.059 0.330 0.000 1.226 68 L HN 0.481 nan 8.230 nan 0.000 0.429 69 V N 5.909 125.852 119.914 0.048 0.000 2.350 69 V HA 0.492 4.603 4.120 -0.016 0.000 0.276 69 V C -0.521 175.565 176.094 -0.013 0.000 1.028 69 V CA -0.260 62.048 62.300 0.014 0.000 0.860 69 V CB 0.534 32.328 31.823 -0.049 0.000 0.990 69 V HN 0.492 nan 8.190 nan 0.000 0.453 70 F N 5.480 125.255 119.950 -0.290 0.000 2.371 70 F HA 0.930 5.447 4.527 -0.017 0.000 0.329 70 F C 1.065 176.508 175.800 -0.595 0.000 1.107 70 F CA 0.084 57.818 58.000 -0.442 0.000 1.137 70 F CB 1.603 40.274 39.000 -0.548 0.000 1.214 70 F HN 0.798 nan 8.300 nan 0.000 0.536 71 G N 0.356 108.832 108.800 -0.541 0.000 2.529 71 G HA2 0.497 4.447 3.960 -0.016 0.000 0.238 71 G HA3 0.497 4.447 3.960 -0.016 0.000 0.238 71 G C -2.243 172.425 174.900 -0.387 0.000 1.207 71 G CA -0.625 44.227 45.100 -0.412 0.000 0.928 71 G HN 0.229 nan 8.290 nan 0.000 0.495 72 F N 0.029 119.998 119.950 0.032 0.000 2.562 72 F HA 0.700 5.218 4.527 -0.015 0.000 0.319 72 F C -0.711 175.102 175.800 0.022 0.000 1.154 72 F CA -0.606 57.431 58.000 0.061 0.000 0.931 72 F CB 2.359 41.422 39.000 0.105 0.000 1.198 72 F HN 0.365 nan 8.300 nan 0.000 0.444 73 L N 4.598 125.933 121.223 0.187 0.000 2.377 73 L HA 0.503 4.834 4.340 -0.016 0.000 0.270 73 L C -0.067 176.868 176.870 0.108 0.000 0.991 73 L CA -0.378 54.525 54.840 0.105 0.000 0.851 73 L CB 1.044 43.128 42.059 0.042 0.000 1.218 73 L HN 0.674 nan 8.230 nan 0.000 0.420 74 N N 4.208 122.965 118.700 0.094 0.000 2.696 74 N HA -0.151 4.579 4.740 -0.016 0.000 0.256 74 N C 0.934 176.491 175.510 0.079 0.000 1.031 74 N CA 1.717 54.811 53.050 0.073 0.000 0.730 74 N CB -0.758 37.768 38.487 0.065 0.000 0.894 74 N HN 1.323 nan 8.380 nan 0.000 0.544 75 G N -0.748 108.103 108.800 0.084 0.000 3.757 75 G HA2 -0.350 3.601 3.960 -0.016 0.000 0.215 75 G HA3 -0.350 3.601 3.960 -0.016 0.000 0.215 75 G C -0.061 174.928 174.900 0.149 0.000 1.411 75 G CA 0.332 45.478 45.100 0.076 0.000 0.896 75 G HN 0.496 nan 8.290 nan 0.000 0.581 76 R N 1.595 122.184 120.500 0.148 0.000 2.490 76 R HA 0.672 5.002 4.340 -0.016 0.000 0.278 76 R C 0.424 176.852 176.300 0.214 0.000 1.069 76 R CA 0.151 56.348 56.100 0.161 0.000 1.080 76 R CB 0.562 30.916 30.300 0.089 0.000 1.030 76 R HN 1.012 nan 8.270 nan 0.000 0.491 77 A N 2.755 125.684 122.820 0.183 0.000 2.395 77 A HA 0.353 4.664 4.320 -0.016 0.000 0.286 77 A C 0.306 177.811 177.584 -0.132 0.000 1.193 77 A CA -0.605 51.409 52.037 -0.038 0.000 0.852 77 A CB -0.451 18.558 19.000 0.014 0.000 1.118 77 A HN 0.829 nan 8.150 nan 0.000 0.524 78 C N 1.083 120.251 119.300 -0.219 0.000 2.630 78 C HA 0.895 5.345 4.460 -0.016 0.000 0.346 78 C C -0.012 174.716 174.990 -0.436 0.000 1.245 78 C CA -0.886 57.969 59.018 -0.272 0.000 1.804 78 C CB 0.747 28.361 27.740 -0.210 0.000 2.279 78 C HN 0.675 nan 8.230 nan 0.000 0.498 79 V N 0.955 120.526 119.914 -0.571 0.000 2.604 79 V HA 0.706 4.816 4.120 -0.016 0.000 0.305 79 V C -0.401 175.343 176.094 -0.583 0.000 1.043 79 V CA -0.388 61.406 62.300 -0.843 0.000 0.888 79 V CB 1.373 32.485 31.823 -1.185 0.000 0.995 79 V HN 1.041 nan 8.190 nan 0.000 0.429 80 M N 4.869 124.221 119.600 -0.414 0.000 2.395 80 M HA 0.665 5.136 4.480 -0.016 0.000 0.307 80 M C -1.384 174.868 176.300 -0.081 0.000 1.091 80 M CA -0.454 54.716 55.300 -0.216 0.000 0.919 80 M CB 2.197 34.697 32.600 -0.167 0.000 1.662 80 M HN 0.678 nan 8.290 nan 0.000 0.440 81 M N 4.113 123.721 119.600 0.014 0.000 2.061 81 M HA 0.294 4.765 4.480 -0.016 0.000 0.346 81 M C -0.821 175.522 176.300 0.072 0.000 1.112 81 M CA -0.282 55.094 55.300 0.128 0.000 1.021 81 M CB 1.497 34.199 32.600 0.171 0.000 1.530 81 M HN 0.691 nan 8.290 nan 0.000 0.437 82 Q N 3.163 123.015 119.800 0.086 0.000 2.360 82 Q HA 0.494 4.824 4.340 -0.016 0.000 0.254 82 Q C -0.120 175.926 176.000 0.077 0.000 0.975 82 Q CA -0.127 55.704 55.803 0.046 0.000 0.912 82 Q CB 1.105 29.848 28.738 0.010 0.000 1.212 82 Q HN 0.946 nan 8.270 nan 0.000 0.452 83 G N 3.758 112.596 108.800 0.063 0.000 3.129 83 G HA2 -0.228 3.722 3.960 -0.016 0.000 0.385 83 G HA3 -0.228 3.722 3.960 -0.016 0.000 0.385 83 G C -0.409 174.473 174.900 -0.029 0.000 1.046 83 G CA -0.015 45.134 45.100 0.083 0.000 0.933 83 G HN 0.834 nan 8.290 nan 0.000 0.424 84 R N 0.786 121.191 120.500 -0.158 0.000 2.542 84 R HA 0.894 5.225 4.340 -0.016 0.000 0.227 84 R C -0.393 175.616 176.300 -0.484 0.000 1.257 84 R CA -0.615 55.210 56.100 -0.459 0.000 1.053 84 R CB 0.471 30.535 30.300 -0.394 0.000 1.463 84 R HN 0.345 nan 8.270 nan 0.000 0.550 85 F N -0.646 119.055 119.950 -0.414 0.000 2.565 85 F HA 0.437 4.959 4.527 -0.009 0.000 0.313 85 F C -0.479 175.096 175.800 -0.376 0.000 1.091 85 F CA -1.099 56.662 58.000 -0.398 0.000 0.915 85 F CB 1.673 40.242 39.000 -0.718 0.000 1.208 85 F HN 0.495 nan 8.300 nan 0.000 0.453 86 H N 0.675 119.709 119.070 -0.060 0.000 2.797 86 H HA 0.483 5.029 4.556 -0.017 0.000 0.362 86 H C 0.800 176.070 175.328 -0.097 0.000 1.183 86 H CA -1.156 54.773 56.048 -0.199 0.000 1.197 86 H CB 1.104 30.560 29.762 -0.511 0.000 1.835 86 H HN 0.603 nan 8.280 nan 0.000 0.567 87 M N 0.168 119.817 119.600 0.081 0.000 2.117 87 M HA -0.130 4.340 4.480 -0.016 0.000 0.262 87 M C 1.453 177.792 176.300 0.065 0.000 1.065 87 M CA 1.678 57.017 55.300 0.065 0.000 1.114 87 M CB -0.260 32.385 32.600 0.075 0.000 1.361 87 M HN 0.791 nan 8.290 nan 0.000 0.408 88 Y N -0.502 119.828 120.300 0.051 0.000 2.333 88 Y HA -0.118 4.422 4.550 -0.016 0.000 0.290 88 Y C 1.491 177.366 175.900 -0.042 0.000 1.144 88 Y CA 0.967 59.051 58.100 -0.027 0.000 1.228 88 Y CB -1.244 37.171 38.460 -0.075 0.000 0.985 88 Y HN 0.263 nan 8.280 nan 0.000 0.542 89 E N 0.339 120.469 120.200 -0.116 0.000 2.482 89 E HA 0.147 4.488 4.350 -0.016 0.000 0.196 89 E C 1.667 178.093 176.600 -0.289 0.000 1.047 89 E CA 0.559 56.878 56.400 -0.135 0.000 0.869 89 E CB -0.083 29.594 29.700 -0.038 0.000 0.836 89 E HN 0.758 nan 8.360 nan 0.000 0.520 90 G N 0.376 109.023 108.800 -0.255 0.000 2.201 90 G HA2 -0.251 3.699 3.960 -0.016 0.000 0.212 90 G HA3 -0.251 3.699 3.960 -0.016 0.000 0.212 90 G C -0.292 174.345 174.900 -0.438 0.000 0.994 90 G CA -0.482 44.417 45.100 -0.334 0.000 0.644 90 G HN 0.172 nan 8.290 nan 0.000 0.508 91 Y N 2.360 122.510 120.300 -0.250 0.000 2.465 91 Y HA 0.444 4.986 4.550 -0.014 0.000 0.331 91 Y C -1.439 174.216 175.900 -0.408 0.000 1.102 91 Y CA -1.744 56.132 58.100 -0.373 0.000 1.358 91 Y CB 0.465 38.701 38.460 -0.373 0.000 1.213 91 Y HN 0.049 nan 8.280 nan 0.000 0.525 92 P HA 0.048 nan 4.420 nan 0.000 0.270 92 P C 0.555 177.576 177.300 -0.466 0.000 1.223 92 P CA -0.159 62.617 63.100 -0.539 0.000 0.785 92 P CB 0.836 31.980 31.700 -0.928 0.000 0.923 93 L N 0.479 121.570 121.223 -0.219 0.000 2.549 93 L HA -0.051 4.279 4.340 -0.016 0.000 0.229 93 L C 1.617 178.442 176.870 -0.074 0.000 1.158 93 L CA 0.632 55.406 54.840 -0.111 0.000 0.842 93 L CB -0.625 41.419 42.059 -0.025 0.000 0.952 93 L HN 0.614 nan 8.230 nan 0.000 0.452 94 W N -1.141 120.174 121.300 0.024 0.000 3.345 94 W HA 0.152 4.788 4.660 -0.040 0.000 0.282 94 W C 1.387 177.993 176.519 0.144 0.000 1.302 94 W CA -0.333 57.061 57.345 0.081 0.000 1.724 94 W CB -0.340 29.177 29.460 0.096 0.000 1.104 94 W HN 0.088 nan 8.180 nan 0.000 0.694 95 K N 0.880 121.124 120.400 -0.260 0.000 2.273 95 K HA -0.064 4.246 4.320 -0.016 0.000 0.206 95 K C 2.320 178.768 176.600 -0.252 0.000 1.072 95 K CA 0.872 56.984 56.287 -0.290 0.000 0.953 95 K CB -0.320 31.861 32.500 -0.531 0.000 1.043 95 K HN -0.077 nan 8.250 nan 0.000 0.477 96 V N 0.834 120.606 119.914 -0.237 0.000 2.324 96 V HA -0.255 3.856 4.120 -0.016 0.000 0.250 96 V C 1.480 177.529 176.094 -0.074 0.000 1.060 96 V CA 2.585 64.829 62.300 -0.094 0.000 1.042 96 V CB -0.558 31.204 31.823 -0.102 0.000 0.650 96 V HN 0.301 nan 8.190 nan 0.000 0.450 97 T N 0.050 114.546 114.554 -0.096 0.000 3.067 97 T HA 0.046 4.386 4.350 -0.016 0.000 0.261 97 T C 1.305 175.901 174.700 -0.173 0.000 1.110 97 T CA 1.179 63.194 62.100 -0.141 0.000 1.113 97 T CB -0.358 68.463 68.868 -0.078 0.000 0.917 97 T HN 0.691 nan 8.240 nan 0.000 0.499 98 F N 3.251 123.037 119.950 -0.273 0.000 2.063 98 F HA -0.123 4.398 4.527 -0.010 0.000 0.298 98 F C -1.058 174.438 175.800 -0.506 0.000 1.109 98 F CA 1.295 59.084 58.000 -0.351 0.000 1.212 98 F CB -1.425 37.285 39.000 -0.483 0.000 0.973 98 F HN 0.126 nan 8.300 nan 0.000 0.480 99 P HA -0.260 nan 4.420 nan 0.000 0.214 99 P C 2.067 178.652 177.300 -1.191 0.000 1.172 99 P CA 2.928 65.421 63.100 -1.012 0.000 0.925 99 P CB -0.223 30.964 31.700 -0.856 0.000 0.793 100 V N -0.698 118.669 119.914 -0.911 0.000 2.277 100 V HA -0.328 3.783 4.120 -0.016 0.000 0.253 100 V C 2.457 178.249 176.094 -0.504 0.000 1.067 100 V CA 2.211 64.126 62.300 -0.642 0.000 1.047 100 V CB -1.111 30.498 31.823 -0.356 0.000 0.649 100 V HN 0.021 nan 8.190 nan 0.000 0.447 101 R N 0.205 120.329 120.500 -0.628 0.000 2.073 101 R HA -0.112 4.218 4.340 -0.016 0.000 0.234 101 R C 2.357 178.391 176.300 -0.443 0.000 1.134 101 R CA 1.697 57.374 56.100 -0.704 0.000 0.952 101 R CB -1.511 27.956 30.300 -1.389 0.000 0.850 101 R HN 0.602 nan 8.270 nan 0.000 0.433 102 V N -0.215 119.400 119.914 -0.499 0.000 2.255 102 V HA -0.244 3.867 4.120 -0.016 0.000 0.247 102 V C 1.874 178.005 176.094 0.062 0.000 1.051 102 V CA 1.893 64.080 62.300 -0.189 0.000 1.018 102 V CB -0.687 31.032 31.823 -0.173 0.000 0.641 102 V HN 0.102 nan 8.190 nan 0.000 0.445 103 F N 1.541 121.429 119.950 -0.103 0.000 2.115 103 F HA -0.125 4.394 4.527 -0.013 0.000 0.300 103 F C 2.399 178.192 175.800 -0.011 0.000 1.092 103 F CA 1.858 59.824 58.000 -0.058 0.000 1.245 103 F CB -1.977 36.970 39.000 -0.088 0.000 0.995 103 F HN 0.519 nan 8.300 nan 0.000 0.481 104 H N 0.637 119.750 119.070 0.073 0.000 2.355 104 H HA -0.195 4.352 4.556 -0.016 0.000 0.293 104 H C 2.119 177.487 175.328 0.066 0.000 1.060 104 H CA 2.359 58.431 56.048 0.040 0.000 1.167 104 H CB -0.783 28.982 29.762 0.005 0.000 1.376 104 H HN 0.171 nan 8.280 nan 0.000 0.549 105 L N -0.024 121.193 121.223 -0.010 0.000 2.456 105 L HA -0.188 4.143 4.340 -0.016 0.000 0.225 105 L C 2.168 179.046 176.870 0.013 0.000 1.142 105 L CA 0.208 55.021 54.840 -0.045 0.000 0.796 105 L CB -0.499 41.585 42.059 0.042 0.000 0.920 105 L HN 0.335 nan 8.230 nan 0.000 0.446 106 L N -0.364 120.899 121.223 0.067 0.000 2.023 106 L HA 0.010 4.341 4.340 -0.016 0.000 0.205 106 L C 1.672 178.566 176.870 0.040 0.000 1.073 106 L CA 2.059 56.955 54.840 0.094 0.000 0.745 106 L CB -1.015 41.127 42.059 0.137 0.000 0.900 106 L HN 0.364 nan 8.230 nan 0.000 0.435 107 G N -2.194 106.612 108.800 0.011 0.000 2.363 107 G HA2 -0.089 3.861 3.960 -0.016 0.000 0.213 107 G HA3 -0.089 3.861 3.960 -0.016 0.000 0.213 107 G C -0.237 174.662 174.900 -0.002 0.000 1.028 107 G CA -0.158 44.934 45.100 -0.013 0.000 0.822 107 G HN 0.040 nan 8.290 nan 0.000 0.536 108 V N 1.507 121.425 119.914 0.006 0.000 2.655 108 V HA 0.360 4.470 4.120 -0.016 0.000 0.300 108 V C 1.281 177.392 176.094 0.028 0.000 1.044 108 V CA 1.402 63.700 62.300 -0.003 0.000 1.095 108 V CB 1.323 33.129 31.823 -0.028 0.000 0.952 108 V HN 0.620 nan 8.190 nan 0.000 0.485 109 D N 1.206 121.618 120.400 0.020 0.000 2.454 109 D HA 0.094 4.724 4.640 -0.016 0.000 0.219 109 D C 0.461 176.783 176.300 0.036 0.000 1.081 109 D CA 0.087 54.109 54.000 0.037 0.000 0.867 109 D CB 0.366 41.185 40.800 0.032 0.000 1.054 109 D HN 0.532 nan 8.370 nan 0.000 0.500 110 T N 0.323 114.891 114.554 0.023 0.000 2.908 110 T HA 0.582 4.922 4.350 -0.016 0.000 0.290 110 T C -1.387 173.307 174.700 -0.009 0.000 1.034 110 T CA -0.729 61.389 62.100 0.031 0.000 1.010 110 T CB 2.287 71.198 68.868 0.073 0.000 1.068 110 T HN 0.092 nan 8.240 nan 0.000 0.481 111 L N 2.938 124.144 121.223 -0.028 0.000 2.441 111 L HA 0.743 5.074 4.340 -0.016 0.000 0.270 111 L C -0.871 175.873 176.870 -0.211 0.000 0.973 111 L CA -0.767 54.023 54.840 -0.085 0.000 0.842 111 L CB 1.557 43.594 42.059 -0.036 0.000 1.239 111 L HN 0.520 nan 8.230 nan 0.000 0.406 112 V N 6.731 126.460 119.914 -0.308 0.000 2.407 112 V HA 0.699 4.809 4.120 -0.016 0.000 0.278 112 V C -0.761 175.157 176.094 -0.293 0.000 1.037 112 V CA -0.205 61.777 62.300 -0.530 0.000 0.900 112 V CB 1.750 33.184 31.823 -0.649 0.000 0.983 112 V HN 0.643 nan 8.190 nan 0.000 0.459 113 V N 4.035 123.783 119.914 -0.277 0.000 2.378 113 V HA 0.770 4.881 4.120 -0.016 0.000 0.288 113 V C 0.107 176.126 176.094 -0.126 0.000 1.016 113 V CA 0.058 62.261 62.300 -0.162 0.000 0.840 113 V CB 0.789 32.532 31.823 -0.134 0.000 0.994 113 V HN 1.002 nan 8.190 nan 0.000 0.431 114 T N 2.132 116.649 114.554 -0.061 0.000 2.944 114 T HA 0.746 5.086 4.350 -0.016 0.000 0.284 114 T C -0.344 174.342 174.700 -0.023 0.000 1.010 114 T CA -0.476 61.625 62.100 0.002 0.000 1.025 114 T CB 1.813 70.705 68.868 0.039 0.000 1.079 114 T HN 1.229 nan 8.240 nan 0.000 0.516 115 N N -1.177 117.528 118.700 0.008 0.000 3.348 115 N HA 0.434 5.164 4.740 -0.016 0.000 0.233 115 N C -2.114 173.442 175.510 0.077 0.000 1.440 115 N CA -1.282 51.792 53.050 0.040 0.000 0.887 115 N CB 1.270 39.744 38.487 -0.021 0.000 1.410 115 N HN 0.961 nan 8.380 nan 0.000 0.502 116 A N 0.457 123.349 122.820 0.120 0.000 2.483 116 A HA 0.761 5.072 4.320 -0.016 0.000 0.308 116 A C 0.095 177.751 177.584 0.120 0.000 1.291 116 A CA -0.279 51.790 52.037 0.052 0.000 0.774 116 A CB 0.398 19.336 19.000 -0.102 0.000 1.134 116 A HN 0.929 nan 8.150 nan 0.000 0.471 117 A N 1.554 124.473 122.820 0.165 0.000 2.292 117 A HA 0.748 5.059 4.320 -0.016 0.000 0.265 117 A C 0.747 178.393 177.584 0.104 0.000 1.133 117 A CA 0.175 52.335 52.037 0.205 0.000 0.807 117 A CB 0.179 19.319 19.000 0.233 0.000 1.102 117 A HN 1.646 nan 8.150 nan 0.000 0.502 118 G N -1.261 107.596 108.800 0.095 0.000 2.470 118 G HA2 0.539 4.489 3.960 -0.016 0.000 0.320 118 G HA3 0.539 4.489 3.960 -0.016 0.000 0.320 118 G C 0.017 174.970 174.900 0.089 0.000 1.245 118 G CA 0.141 45.274 45.100 0.054 0.000 0.935 118 G HN 1.073 nan 8.290 nan 0.000 0.476 119 G N 0.038 108.909 108.800 0.118 0.000 2.451 119 G HA2 0.501 4.451 3.960 -0.016 0.000 0.303 119 G HA3 0.501 4.451 3.960 -0.016 0.000 0.303 119 G C 0.317 175.275 174.900 0.098 0.000 1.166 119 G CA -0.599 44.652 45.100 0.252 0.000 0.884 119 G HN 0.548 nan 8.290 nan 0.000 0.514 120 L N 0.150 121.387 121.223 0.024 0.000 3.039 120 L HA 0.229 4.560 4.340 -0.016 0.000 0.269 120 L C 0.637 177.414 176.870 -0.154 0.000 1.169 120 L CA -0.243 54.563 54.840 -0.057 0.000 0.986 120 L CB 0.423 42.454 42.059 -0.047 0.000 1.377 120 L HN 0.466 nan 8.230 nan 0.000 0.575 121 N N 1.448 119.947 118.700 -0.334 0.000 2.455 121 N HA 0.167 4.898 4.740 -0.016 0.000 0.280 121 N C -1.933 173.342 175.510 -0.392 0.000 1.055 121 N CA -1.967 50.790 53.050 -0.489 0.000 0.961 121 N CB 1.541 39.554 38.487 -0.790 0.000 1.121 121 N HN -0.164 nan 8.380 nan 0.000 0.476 122 P HA -0.033 nan 4.420 nan 0.000 0.244 122 P C -0.554 176.687 177.300 -0.098 0.000 1.211 122 P CA 0.821 63.845 63.100 -0.127 0.000 0.760 122 P CB -0.307 31.341 31.700 -0.087 0.000 0.961 123 K N -0.175 120.127 120.400 -0.163 0.000 2.606 123 K HA 0.405 4.716 4.320 -0.016 0.000 0.196 123 K C -1.457 175.244 176.600 0.168 0.000 1.048 123 K CA -0.652 55.624 56.287 -0.018 0.000 1.017 123 K CB 0.313 32.803 32.500 -0.017 0.000 1.413 123 K HN -0.268 nan 8.250 nan 0.000 0.568 124 F N 1.163 121.111 119.950 -0.003 0.000 2.615 124 F HA 0.364 4.882 4.527 -0.016 0.000 0.312 124 F C -0.680 175.119 175.800 -0.002 0.000 1.119 124 F CA -1.055 56.943 58.000 -0.002 0.000 0.979 124 F CB 2.219 41.216 39.000 -0.005 0.000 1.266 124 F HN 0.281 nan 8.300 nan 0.000 0.444 125 E N 1.639 121.920 120.200 0.135 0.000 2.221 125 E HA 0.409 4.749 4.350 -0.016 0.000 0.268 125 E C -0.680 175.940 176.600 0.033 0.000 0.933 125 E CA -1.023 55.422 56.400 0.074 0.000 0.809 125 E CB 3.076 32.807 29.700 0.051 0.000 1.190 125 E HN 0.440 nan 8.360 nan 0.000 0.406 126 V N 0.772 120.701 119.914 0.024 0.000 2.720 126 V HA 0.297 4.407 4.120 -0.016 0.000 0.307 126 V C 0.949 177.036 176.094 -0.012 0.000 1.071 126 V CA 1.868 64.167 62.300 -0.002 0.000 1.199 126 V CB -0.078 31.741 31.823 -0.006 0.000 0.900 126 V HN 1.008 nan 8.190 nan 0.000 0.494 127 G N 4.040 112.823 108.800 -0.028 0.000 2.491 127 G HA2 -0.194 3.757 3.960 -0.016 0.000 0.203 127 G HA3 -0.194 3.757 3.960 -0.016 0.000 0.203 127 G C 0.029 174.907 174.900 -0.038 0.000 1.052 127 G CA 0.129 45.218 45.100 -0.018 0.000 0.675 127 G HN 0.926 nan 8.290 nan 0.000 0.504 128 D N 0.917 121.269 120.400 -0.080 0.000 2.429 128 D HA 0.416 5.047 4.640 -0.016 0.000 0.233 128 D C 0.718 176.904 176.300 -0.191 0.000 1.202 128 D CA 0.705 54.607 54.000 -0.163 0.000 0.879 128 D CB 0.441 41.046 40.800 -0.325 0.000 1.212 128 D HN 0.446 nan 8.370 nan 0.000 0.465 129 I N 1.442 121.868 120.570 -0.241 0.000 2.466 129 I HA 0.286 4.446 4.170 -0.016 0.000 0.289 129 I C -0.193 175.772 176.117 -0.253 0.000 1.026 129 I CA -0.703 60.476 61.300 -0.202 0.000 1.078 129 I CB 1.580 39.465 38.000 -0.191 0.000 1.249 129 I HN 0.193 nan 8.210 nan 0.000 0.429 130 M N 7.390 126.902 119.600 -0.147 0.000 2.383 130 M HA 0.500 4.970 4.480 -0.016 0.000 0.325 130 M C -1.747 174.568 176.300 0.025 0.000 1.092 130 M CA -0.575 54.641 55.300 -0.140 0.000 0.961 130 M CB 2.330 34.806 32.600 -0.206 0.000 1.672 130 M HN 0.568 nan 8.290 nan 0.000 0.438 131 L N 6.441 127.679 121.223 0.025 0.000 2.283 131 L HA 0.409 4.739 4.340 -0.016 0.000 0.287 131 L C -0.803 175.993 176.870 -0.123 0.000 1.073 131 L CA -0.618 54.232 54.840 0.016 0.000 0.822 131 L CB 0.367 42.457 42.059 0.050 0.000 1.186 131 L HN 0.845 nan 8.230 nan 0.000 0.436 132 I N 5.224 125.646 120.570 -0.248 0.000 2.710 132 I HA -0.060 4.100 4.170 -0.016 0.000 0.286 132 I C 1.309 177.141 176.117 -0.475 0.000 1.181 132 I CA 0.569 61.644 61.300 -0.375 0.000 1.430 132 I CB 0.423 38.098 38.000 -0.542 0.000 1.367 132 I HN 0.690 nan 8.210 nan 0.000 0.577 133 R N 2.667 122.945 120.500 -0.369 0.000 2.316 133 R HA 0.199 4.530 4.340 -0.016 0.000 0.201 133 R C -0.122 176.031 176.300 -0.245 0.000 0.888 133 R CA 0.267 56.225 56.100 -0.236 0.000 1.041 133 R CB 0.603 30.853 30.300 -0.082 0.000 1.115 133 R HN 0.793 nan 8.270 nan 0.000 0.559 134 D N -1.110 119.097 120.400 -0.321 0.000 2.738 134 D HA 0.159 4.789 4.640 -0.016 0.000 0.308 134 D C -1.657 174.684 176.300 0.068 0.000 1.311 134 D CA -0.396 53.558 54.000 -0.078 0.000 0.799 134 D CB 1.343 42.150 40.800 0.012 0.000 1.332 134 D HN 0.319 nan 8.370 nan 0.000 0.441 135 H N -1.469 117.706 119.070 0.175 0.000 2.990 135 H HA 0.730 5.277 4.556 -0.015 0.000 0.343 135 H C -1.013 174.361 175.328 0.076 0.000 1.270 135 H CA -0.965 55.188 56.048 0.177 0.000 1.118 135 H CB 1.667 31.614 29.762 0.309 0.000 1.861 135 H HN 0.227 nan 8.280 nan 0.000 0.544 136 I N 1.973 122.666 120.570 0.205 0.000 2.503 136 I HA 0.145 4.306 4.170 -0.016 0.000 0.282 136 I C -0.704 175.293 176.117 -0.199 0.000 1.059 136 I CA -0.424 60.861 61.300 -0.025 0.000 1.081 136 I CB 1.633 39.603 38.000 -0.050 0.000 1.210 136 I HN 0.617 nan 8.210 nan 0.000 0.450 137 N N 6.308 124.805 118.700 -0.338 0.000 2.602 137 N HA 0.318 5.049 4.740 -0.016 0.000 0.238 137 N C 0.918 176.127 175.510 -0.502 0.000 1.084 137 N CA -0.368 52.462 53.050 -0.368 0.000 0.952 137 N CB 0.844 39.149 38.487 -0.303 0.000 1.244 137 N HN 0.612 nan 8.380 nan 0.000 0.512 138 L N 4.164 125.174 121.223 -0.354 0.000 2.072 138 L HA 0.023 4.354 4.340 -0.016 0.000 0.205 138 L C -0.765 176.062 176.870 -0.071 0.000 1.079 138 L CA 0.810 55.512 54.840 -0.230 0.000 0.752 138 L CB -1.346 40.664 42.059 -0.081 0.000 0.906 138 L HN 0.430 nan 8.230 nan 0.000 0.436 139 P HA -0.164 nan 4.420 nan 0.000 0.218 139 P C 1.395 178.706 177.300 0.019 0.000 1.146 139 P CA 1.744 64.840 63.100 -0.006 0.000 0.813 139 P CB -0.076 31.613 31.700 -0.018 0.000 0.778 140 G N -2.769 106.025 108.800 -0.010 0.000 2.744 140 G HA2 -0.131 3.819 3.960 -0.016 0.000 0.211 140 G HA3 -0.131 3.819 3.960 -0.016 0.000 0.211 140 G C 1.042 176.040 174.900 0.164 0.000 1.146 140 G CA -0.115 45.010 45.100 0.042 0.000 0.787 140 G HN 0.106 nan 8.290 nan 0.000 0.534 141 F N 2.518 122.486 119.950 0.030 0.000 2.269 141 F HA 0.011 4.527 4.527 -0.017 0.000 0.301 141 F C 2.293 178.111 175.800 0.029 0.000 1.082 141 F CA 0.720 58.740 58.000 0.033 0.000 1.360 141 F CB -0.144 38.874 39.000 0.031 0.000 1.041 141 F HN 0.101 nan 8.300 nan 0.000 0.512 142 S N -1.464 114.355 115.700 0.197 0.000 2.568 142 S HA 0.451 4.912 4.470 -0.016 0.000 0.232 142 S C 1.622 176.274 174.600 0.086 0.000 0.975 142 S CA 0.284 58.553 58.200 0.116 0.000 0.949 142 S CB 0.347 63.603 63.200 0.092 0.000 0.829 142 S HN 0.478 nan 8.310 nan 0.000 0.479 143 G N 1.583 110.436 108.800 0.089 0.000 2.176 143 G HA2 -0.220 3.730 3.960 -0.016 0.000 0.232 143 G HA3 -0.220 3.730 3.960 -0.016 0.000 0.232 143 G C 0.099 175.033 174.900 0.057 0.000 0.986 143 G CA -0.452 44.688 45.100 0.068 0.000 0.643 143 G HN 0.419 nan 8.290 nan 0.000 0.522 144 Q N 1.151 120.982 119.800 0.053 0.000 3.026 144 Q HA 0.223 4.554 4.340 -0.016 0.000 0.258 144 Q C -0.065 175.952 176.000 0.028 0.000 1.388 144 Q CA 0.091 55.917 55.803 0.038 0.000 1.000 144 Q CB 0.111 28.866 28.738 0.028 0.000 1.634 144 Q HN 0.573 nan 8.270 nan 0.000 0.571 145 N N 1.385 120.106 118.700 0.035 0.000 2.229 145 N HA 0.325 5.056 4.740 -0.016 0.000 0.298 145 N C -2.290 173.231 175.510 0.019 0.000 1.114 145 N CA -1.924 51.136 53.050 0.017 0.000 0.776 145 N CB 2.226 40.727 38.487 0.024 0.000 1.501 145 N HN -0.083 nan 8.380 nan 0.000 0.474 146 P HA 0.059 nan 4.420 nan 0.000 0.222 146 P C 1.068 178.352 177.300 -0.026 0.000 1.153 146 P CA 0.492 63.598 63.100 0.010 0.000 0.798 146 P CB 0.468 32.154 31.700 -0.025 0.000 0.796 147 L N -0.615 120.554 121.223 -0.090 0.000 2.645 147 L HA 0.096 4.427 4.340 -0.016 0.000 0.235 147 L C 1.250 178.066 176.870 -0.090 0.000 1.150 147 L CA 0.286 55.027 54.840 -0.165 0.000 0.911 147 L CB -1.469 40.450 42.059 -0.233 0.000 1.077 147 L HN -0.090 nan 8.230 nan 0.000 0.438 148 R N 0.669 121.153 120.500 -0.027 0.000 2.351 148 R HA 0.458 4.789 4.340 -0.016 0.000 0.321 148 R C 0.104 176.398 176.300 -0.011 0.000 1.182 148 R CA 0.583 56.679 56.100 -0.006 0.000 1.011 148 R CB -0.317 30.000 30.300 0.028 0.000 1.048 148 R HN 0.292 nan 8.270 nan 0.000 0.490 149 G N 3.854 112.635 108.800 -0.032 0.000 2.333 149 G HA2 0.055 4.006 3.960 -0.016 0.000 0.288 149 G HA3 0.055 4.006 3.960 -0.016 0.000 0.288 149 G C -2.977 171.897 174.900 -0.042 0.000 1.286 149 G CA -1.026 44.053 45.100 -0.034 0.000 0.865 149 G HN 0.424 nan 8.290 nan 0.000 0.506 150 P HA 0.232 nan 4.420 nan 0.000 0.268 150 P C -0.513 176.781 177.300 -0.011 0.000 1.205 150 P CA -0.164 62.922 63.100 -0.023 0.000 0.771 150 P CB 0.848 32.541 31.700 -0.011 0.000 0.858 151 N N 1.650 120.339 118.700 -0.017 0.000 2.503 151 N HA 0.057 4.787 4.740 -0.016 0.000 0.267 151 N C -0.648 174.913 175.510 0.085 0.000 1.214 151 N CA 0.083 53.144 53.050 0.018 0.000 0.959 151 N CB 0.269 38.748 38.487 -0.013 0.000 1.142 151 N HN 0.253 nan 8.380 nan 0.000 0.455 152 D N 1.951 122.465 120.400 0.191 0.000 2.462 152 D HA 0.118 4.749 4.640 -0.016 0.000 0.249 152 D C 0.246 176.651 176.300 0.175 0.000 1.117 152 D CA -0.194 53.940 54.000 0.223 0.000 0.900 152 D CB 0.453 41.512 40.800 0.431 0.000 1.039 152 D HN 0.535 nan 8.370 nan 0.000 0.516 153 E N 1.647 121.880 120.200 0.055 0.000 2.284 153 E HA -0.214 4.126 4.350 -0.016 0.000 0.200 153 E C 1.308 177.878 176.600 -0.049 0.000 1.008 153 E CA 0.825 57.230 56.400 0.008 0.000 0.829 153 E CB 0.265 29.951 29.700 -0.024 0.000 0.744 153 E HN 0.477 nan 8.360 nan 0.000 0.491 154 R N -0.673 119.735 120.500 -0.154 0.000 2.235 154 R HA -0.051 4.280 4.340 -0.016 0.000 0.213 154 R C 1.686 177.890 176.300 -0.161 0.000 1.059 154 R CA 0.814 56.741 56.100 -0.288 0.000 0.997 154 R CB -0.029 29.850 30.300 -0.702 0.000 0.884 154 R HN 0.109 nan 8.270 nan 0.000 0.462 155 F N -0.971 118.998 119.950 0.031 0.000 2.289 155 F HA 0.354 4.871 4.527 -0.017 0.000 0.280 155 F C 1.509 177.083 175.800 -0.377 0.000 1.045 155 F CA 0.829 58.776 58.000 -0.088 0.000 1.236 155 F CB -0.454 38.590 39.000 0.074 0.000 1.116 155 F HN 0.028 nan 8.300 nan 0.000 0.550 156 G N -1.354 107.362 108.800 -0.139 0.000 2.650 156 G HA2 0.299 4.249 3.960 -0.016 0.000 0.310 156 G HA3 0.299 4.249 3.960 -0.016 0.000 0.310 156 G C -1.478 173.411 174.900 -0.018 0.000 1.270 156 G CA -0.659 44.168 45.100 -0.455 0.000 0.810 156 G HN -0.134 nan 8.290 nan 0.000 0.493 157 D N -0.706 119.689 120.400 -0.009 0.000 2.273 157 D HA 0.229 4.859 4.640 -0.016 0.000 0.247 157 D C 1.404 177.770 176.300 0.111 0.000 1.313 157 D CA -0.333 53.710 54.000 0.072 0.000 0.974 157 D CB 0.706 41.550 40.800 0.073 0.000 1.157 157 D HN 0.232 nan 8.370 nan 0.000 0.533 158 R N -0.662 119.818 120.500 -0.033 0.000 2.103 158 R HA 0.090 4.420 4.340 -0.016 0.000 0.212 158 R C 0.214 176.286 176.300 -0.379 0.000 1.107 158 R CA 0.535 56.443 56.100 -0.319 0.000 1.025 158 R CB -0.010 29.881 30.300 -0.680 0.000 0.929 158 R HN 0.288 nan 8.270 nan 0.000 0.456 159 F N 3.309 123.302 119.950 0.072 0.000 2.371 159 F HA 0.366 4.884 4.527 -0.015 0.000 0.343 159 F C -1.723 174.115 175.800 0.064 0.000 1.150 159 F CA -2.171 55.864 58.000 0.059 0.000 1.220 159 F CB 0.641 39.667 39.000 0.044 0.000 1.475 159 F HN -0.038 nan 8.300 nan 0.000 0.521 160 P HA 0.429 nan 4.420 nan 0.000 0.274 160 P C -0.480 176.893 177.300 0.122 0.000 1.231 160 P CA -0.252 62.938 63.100 0.151 0.000 0.790 160 P CB 1.663 33.463 31.700 0.167 0.000 0.951 161 A N 2.475 125.344 122.820 0.081 0.000 2.252 161 A HA 0.612 4.922 4.320 -0.016 0.000 0.305 161 A C 0.746 178.351 177.584 0.034 0.000 1.097 161 A CA -0.533 51.541 52.037 0.061 0.000 0.849 161 A CB 0.543 19.570 19.000 0.044 0.000 1.142 161 A HN 0.565 nan 8.150 nan 0.000 0.499 162 M N 0.649 120.261 119.600 0.019 0.000 2.327 162 M HA 0.047 4.517 4.480 -0.016 0.000 0.365 162 M C 1.439 177.711 176.300 -0.047 0.000 0.992 162 M CA 0.561 55.839 55.300 -0.036 0.000 0.985 162 M CB -0.557 32.030 32.600 -0.022 0.000 1.673 162 M HN 0.837 nan 8.290 nan 0.000 0.586 163 S N 0.871 116.568 115.700 -0.006 0.000 2.359 163 S HA -0.201 4.260 4.470 -0.016 0.000 0.222 163 S C 1.368 175.966 174.600 -0.004 0.000 1.038 163 S CA 1.974 60.176 58.200 0.003 0.000 1.051 163 S CB -0.708 62.502 63.200 0.016 0.000 0.944 163 S HN 0.382 nan 8.310 nan 0.000 0.433 164 D N 1.949 122.345 120.400 -0.008 0.000 2.417 164 D HA 0.080 4.710 4.640 -0.016 0.000 0.225 164 D C 1.762 178.039 176.300 -0.039 0.000 0.983 164 D CA 0.701 54.694 54.000 -0.011 0.000 0.949 164 D CB -0.414 40.374 40.800 -0.019 0.000 0.879 164 D HN 0.499 nan 8.370 nan 0.000 0.520 165 A N -0.232 122.526 122.820 -0.104 0.000 1.873 165 A HA -0.206 4.105 4.320 -0.016 0.000 0.218 165 A C 0.473 177.876 177.584 -0.302 0.000 1.193 165 A CA 1.162 53.027 52.037 -0.288 0.000 0.629 165 A CB -0.637 18.014 19.000 -0.583 0.000 0.826 165 A HN 0.360 nan 8.150 nan 0.000 0.447 166 Y N 0.921 121.191 120.300 -0.050 0.000 2.700 166 Y HA 0.383 4.923 4.550 -0.016 0.000 0.333 166 Y C -0.273 175.619 175.900 -0.013 0.000 1.036 166 Y CA -1.497 56.587 58.100 -0.025 0.000 1.287 166 Y CB -0.253 38.178 38.460 -0.047 0.000 1.132 166 Y HN 0.213 nan 8.280 nan 0.000 0.510 167 D N 1.828 122.296 120.400 0.112 0.000 3.450 167 D HA -0.142 4.488 4.640 -0.016 0.000 0.202 167 D C 1.072 177.379 176.300 0.013 0.000 1.070 167 D CA 0.854 54.883 54.000 0.047 0.000 0.743 167 D CB 0.698 41.517 40.800 0.032 0.000 1.157 167 D HN 0.552 nan 8.370 nan 0.000 0.557 168 R N 1.431 121.934 120.500 0.004 0.000 2.096 168 R HA -0.114 4.217 4.340 -0.016 0.000 0.235 168 R C 2.052 178.331 176.300 -0.034 0.000 1.127 168 R CA 1.490 57.586 56.100 -0.007 0.000 0.968 168 R CB -0.159 30.141 30.300 -0.001 0.000 0.861 168 R HN 0.438 nan 8.270 nan 0.000 0.440 169 T N 0.665 115.191 114.554 -0.048 0.000 2.732 169 T HA -0.057 4.283 4.350 -0.016 0.000 0.261 169 T C 1.669 176.289 174.700 -0.132 0.000 1.040 169 T CA 0.998 63.058 62.100 -0.067 0.000 1.145 169 T CB -0.016 68.820 68.868 -0.052 0.000 0.866 169 T HN 0.040 nan 8.240 nan 0.000 0.427 170 M N 0.864 120.330 119.600 -0.223 0.000 2.460 170 M HA 0.127 4.598 4.480 -0.016 0.000 0.263 170 M C 2.032 178.035 176.300 -0.496 0.000 1.071 170 M CA 0.959 55.959 55.300 -0.501 0.000 1.096 170 M CB -0.958 31.165 32.600 -0.794 0.000 1.408 170 M HN 0.161 nan 8.290 nan 0.000 0.463 171 R N -0.971 119.384 120.500 -0.241 0.000 2.173 171 R HA -0.011 4.320 4.340 -0.016 0.000 0.208 171 R C 2.043 178.310 176.300 -0.055 0.000 1.035 171 R CA 0.675 56.701 56.100 -0.123 0.000 1.004 171 R CB 0.175 30.444 30.300 -0.052 0.000 0.917 171 R HN 0.386 nan 8.270 nan 0.000 0.462 172 Q N -0.222 119.544 119.800 -0.056 0.000 2.089 172 Q HA -0.002 4.329 4.340 -0.016 0.000 0.195 172 Q C 1.905 177.901 176.000 -0.006 0.000 0.963 172 Q CA 1.038 56.833 55.803 -0.013 0.000 0.834 172 Q CB 0.240 28.971 28.738 -0.012 0.000 0.906 172 Q HN -0.001 nan 8.270 nan 0.000 0.452 173 R N -0.011 120.457 120.500 -0.052 0.000 2.127 173 R HA -0.111 4.219 4.340 -0.016 0.000 0.238 173 R C 1.961 178.252 176.300 -0.014 0.000 1.134 173 R CA 1.375 57.448 56.100 -0.046 0.000 0.975 173 R CB -0.332 29.913 30.300 -0.093 0.000 0.865 173 R HN 0.283 nan 8.270 nan 0.000 0.447 174 A N 0.345 123.136 122.820 -0.048 0.000 1.854 174 A HA -0.086 4.224 4.320 -0.016 0.000 0.214 174 A C 2.049 179.801 177.584 0.281 0.000 1.192 174 A CA 0.977 53.080 52.037 0.109 0.000 0.611 174 A CB -0.574 18.502 19.000 0.125 0.000 0.832 174 A HN 0.201 nan 8.150 nan 0.000 0.442 175 L N 0.101 121.430 121.223 0.177 0.000 1.978 175 L HA -0.294 4.037 4.340 -0.016 0.000 0.218 175 L C 2.924 179.913 176.870 0.198 0.000 1.075 175 L CA 1.858 56.801 54.840 0.171 0.000 0.767 175 L CB -0.823 41.291 42.059 0.092 0.000 0.890 175 L HN 0.398 nan 8.230 nan 0.000 0.434 176 S N -0.400 115.384 115.700 0.139 0.000 2.427 176 S HA -0.305 4.155 4.470 -0.016 0.000 0.231 176 S C 1.909 176.613 174.600 0.173 0.000 1.045 176 S CA 2.287 60.562 58.200 0.124 0.000 1.154 176 S CB -1.119 62.132 63.200 0.085 0.000 1.093 176 S HN 0.534 nan 8.310 nan 0.000 0.422 177 T N 0.971 115.652 114.554 0.212 0.000 2.718 177 T HA -0.240 4.100 4.350 -0.016 0.000 0.266 177 T C 1.252 176.117 174.700 0.275 0.000 1.033 177 T CA 1.554 63.810 62.100 0.260 0.000 1.151 177 T CB -0.593 68.494 68.868 0.366 0.000 0.853 177 T HN 0.585 nan 8.240 nan 0.000 0.466 178 W N 3.404 124.745 121.300 0.069 0.000 2.465 178 W HA -0.122 4.529 4.660 -0.015 0.000 0.268 178 W C 2.107 178.580 176.519 -0.077 0.000 1.242 178 W CA 1.369 58.625 57.345 -0.148 0.000 1.248 178 W CB -0.116 29.203 29.460 -0.235 0.000 1.118 178 W HN 0.459 nan 8.180 nan 0.000 0.587 179 K N 0.483 120.969 120.400 0.143 0.000 1.967 179 K HA -0.237 4.073 4.320 -0.016 0.000 0.212 179 K C 2.017 178.607 176.600 -0.018 0.000 1.044 179 K CA 1.433 57.751 56.287 0.051 0.000 0.942 179 K CB -1.321 31.218 32.500 0.065 0.000 0.726 179 K HN -0.000 nan 8.250 nan 0.000 0.440 180 Q N 0.439 120.248 119.800 0.015 0.000 2.028 180 Q HA -0.260 4.070 4.340 -0.016 0.000 0.215 180 Q C 2.226 178.196 176.000 -0.051 0.000 1.041 180 Q CA 3.127 58.931 55.803 0.001 0.000 0.897 180 Q CB -0.365 28.398 28.738 0.041 0.000 1.017 180 Q HN 0.562 nan 8.270 nan 0.000 0.418 181 M N -0.989 118.559 119.600 -0.087 0.000 2.446 181 M HA 0.006 4.476 4.480 -0.016 0.000 0.263 181 M C 1.173 177.334 176.300 -0.232 0.000 1.066 181 M CA 0.981 56.183 55.300 -0.163 0.000 1.087 181 M CB -0.387 32.081 32.600 -0.220 0.000 1.406 181 M HN 0.418 nan 8.290 nan 0.000 0.459 182 G N 2.531 111.193 108.800 -0.230 0.000 2.371 182 G HA2 -0.246 3.704 3.960 -0.016 0.000 0.299 182 G HA3 -0.246 3.704 3.960 -0.016 0.000 0.299 182 G C -0.238 174.460 174.900 -0.338 0.000 1.014 182 G CA 0.264 45.225 45.100 -0.232 0.000 1.097 182 G HN 0.500 nan 8.290 nan 0.000 0.512 183 E N -0.861 118.977 120.200 -0.604 0.000 2.408 183 E HA 0.381 4.722 4.350 -0.016 0.000 0.259 183 E C 1.510 177.885 176.600 -0.375 0.000 1.110 183 E CA 0.230 56.208 56.400 -0.703 0.000 0.929 183 E CB 0.518 29.277 29.700 -1.569 0.000 0.971 183 E HN 0.537 nan 8.360 nan 0.000 0.438 184 Q N 3.326 122.972 119.800 -0.257 0.000 1.809 184 Q HA -0.153 4.177 4.340 -0.016 0.000 0.269 184 Q C 0.265 176.261 176.000 -0.006 0.000 0.984 184 Q CA 1.219 56.961 55.803 -0.102 0.000 0.885 184 Q CB -0.158 28.539 28.738 -0.068 0.000 0.933 184 Q HN 0.581 nan 8.270 nan 0.000 0.422 185 R N 0.868 121.405 120.500 0.062 0.000 2.707 185 R HA 0.168 4.499 4.340 -0.016 0.000 0.270 185 R C -0.551 175.955 176.300 0.344 0.000 1.083 185 R CA -0.320 55.870 56.100 0.150 0.000 1.182 185 R CB 0.360 30.735 30.300 0.125 0.000 1.084 185 R HN 0.312 nan 8.270 nan 0.000 0.528 186 E N 0.543 120.902 120.200 0.265 0.000 2.349 186 E HA 0.099 4.439 4.350 -0.016 0.000 0.265 186 E C -0.813 175.764 176.600 -0.040 0.000 1.064 186 E CA -0.680 55.862 56.400 0.237 0.000 0.886 186 E CB 0.952 30.717 29.700 0.108 0.000 1.036 186 E HN 0.466 nan 8.360 nan 0.000 0.413 187 L N 4.551 125.478 121.223 -0.493 0.000 2.328 187 L HA 0.142 4.472 4.340 -0.016 0.000 0.280 187 L C -0.377 176.274 176.870 -0.364 0.000 1.111 187 L CA -0.474 53.844 54.840 -0.871 0.000 0.909 187 L CB 0.176 41.323 42.059 -1.520 0.000 1.277 187 L HN 0.423 nan 8.230 nan 0.000 0.433 188 Q N 2.969 122.611 119.800 -0.264 0.000 2.624 188 Q HA 0.068 4.399 4.340 -0.016 0.000 0.256 188 Q C -0.374 175.591 176.000 -0.058 0.000 1.119 188 Q CA 0.546 56.280 55.803 -0.116 0.000 0.995 188 Q CB 0.487 29.042 28.738 -0.304 0.000 1.318 188 Q HN 0.708 nan 8.270 nan 0.000 0.534 189 E N -1.424 118.809 120.200 0.055 0.000 2.304 189 E HA 0.619 4.959 4.350 -0.016 0.000 0.277 189 E C -1.179 175.498 176.600 0.128 0.000 0.898 189 E CA -0.337 56.096 56.400 0.055 0.000 0.764 189 E CB 1.508 31.226 29.700 0.029 0.000 1.216 189 E HN 0.690 nan 8.360 nan 0.000 0.419 190 G N 1.257 110.118 108.800 0.102 0.000 2.554 190 G HA2 0.339 4.290 3.960 -0.016 0.000 0.306 190 G HA3 0.339 4.290 3.960 -0.016 0.000 0.306 190 G C -1.139 173.795 174.900 0.056 0.000 1.320 190 G CA -0.548 44.623 45.100 0.118 0.000 0.800 190 G HN 0.342 nan 8.290 nan 0.000 0.481 191 T N 0.314 114.909 114.554 0.067 0.000 2.845 191 T HA 0.460 4.800 4.350 -0.016 0.000 0.288 191 T C -1.313 173.460 174.700 0.122 0.000 0.980 191 T CA 0.158 62.295 62.100 0.062 0.000 1.071 191 T CB 1.026 69.926 68.868 0.053 0.000 0.941 191 T HN 0.401 nan 8.240 nan 0.000 0.487 192 Y N 3.659 123.959 120.300 0.001 0.000 2.342 192 Y HA 0.570 5.110 4.550 -0.017 0.000 0.338 192 Y C -0.432 175.499 175.900 0.051 0.000 0.965 192 Y CA -0.783 57.334 58.100 0.027 0.000 1.159 192 Y CB 0.799 39.266 38.460 0.012 0.000 1.157 192 Y HN 0.402 nan 8.280 nan 0.000 0.486 193 V N 8.890 128.624 119.914 -0.299 0.000 2.427 193 V HA 0.426 4.537 4.120 -0.016 0.000 0.286 193 V C -0.357 175.482 176.094 -0.425 0.000 1.034 193 V CA -0.714 61.435 62.300 -0.251 0.000 0.893 193 V CB 1.277 33.007 31.823 -0.154 0.000 0.982 193 V HN 0.958 nan 8.190 nan 0.000 0.452 194 M N 6.884 126.349 119.600 -0.226 0.000 2.409 194 M HA 0.724 5.194 4.480 -0.016 0.000 0.329 194 M C -1.743 174.499 176.300 -0.097 0.000 1.180 194 M CA -0.235 54.981 55.300 -0.140 0.000 1.053 194 M CB 1.788 34.386 32.600 -0.003 0.000 1.586 194 M HN 0.486 nan 8.290 nan 0.000 0.461 195 V N 3.571 123.459 119.914 -0.043 0.000 2.711 195 V HA 0.506 4.616 4.120 -0.016 0.000 0.304 195 V C 0.296 176.408 176.094 0.029 0.000 1.097 195 V CA -0.216 62.076 62.300 -0.014 0.000 0.906 195 V CB 1.467 33.275 31.823 -0.026 0.000 1.015 195 V HN 1.136 nan 8.190 nan 0.000 0.427 196 A N 4.290 127.132 122.820 0.036 0.000 2.010 196 A HA 0.394 4.704 4.320 -0.016 0.000 0.204 196 A C 1.517 179.150 177.584 0.081 0.000 1.364 196 A CA 1.033 53.114 52.037 0.074 0.000 0.622 196 A CB -1.279 17.753 19.000 0.053 0.000 0.983 196 A HN 1.724 nan 8.150 nan 0.000 0.491 197 G N -0.396 108.423 108.800 0.032 0.000 2.863 197 G HA2 0.096 4.046 3.960 -0.016 0.000 0.225 197 G HA3 0.096 4.046 3.960 -0.016 0.000 0.225 197 G C -0.882 173.920 174.900 -0.164 0.000 1.152 197 G CA 0.218 45.302 45.100 -0.026 0.000 0.857 197 G HN 0.448 nan 8.290 nan 0.000 0.527 198 P HA -0.037 nan 4.420 nan 0.000 0.218 198 P C 1.329 178.272 177.300 -0.595 0.000 1.152 198 P CA 1.039 63.781 63.100 -0.597 0.000 0.826 198 P CB -0.114 31.292 31.700 -0.490 0.000 0.790 199 S N -0.324 115.144 115.700 -0.387 0.000 2.587 199 S HA 0.139 4.600 4.470 -0.016 0.000 0.260 199 S C 0.022 174.408 174.600 -0.357 0.000 1.353 199 S CA -0.370 57.632 58.200 -0.330 0.000 0.995 199 S CB -0.390 62.721 63.200 -0.148 0.000 0.912 199 S HN -0.112 nan 8.310 nan 0.000 0.568 200 F N 0.766 120.673 119.950 -0.071 0.000 2.403 200 F HA 0.338 4.857 4.527 -0.013 0.000 0.326 200 F C 0.932 176.707 175.800 -0.042 0.000 1.081 200 F CA -0.984 56.983 58.000 -0.055 0.000 1.041 200 F CB 0.613 39.586 39.000 -0.044 0.000 1.234 200 F HN 0.526 nan 8.300 nan 0.000 0.503 201 E N 0.834 121.160 120.200 0.211 0.000 2.417 201 E HA 0.083 4.424 4.350 -0.016 0.000 0.261 201 E C 0.502 177.136 176.600 0.056 0.000 1.000 201 E CA 0.006 56.459 56.400 0.087 0.000 0.919 201 E CB -0.130 29.609 29.700 0.065 0.000 0.955 201 E HN 0.702 nan 8.360 nan 0.000 0.455 202 T N -1.085 113.486 114.554 0.028 0.000 3.332 202 T HA 0.117 4.458 4.350 -0.016 0.000 0.367 202 T C 1.381 176.054 174.700 -0.045 0.000 1.244 202 T CA -0.119 61.984 62.100 0.005 0.000 0.977 202 T CB -0.047 68.833 68.868 0.021 0.000 1.784 202 T HN 0.202 nan 8.240 nan 0.000 0.553 203 V N 0.319 120.173 119.914 -0.099 0.000 3.085 203 V HA 0.280 4.391 4.120 -0.016 0.000 0.245 203 V C 2.951 178.964 176.094 -0.136 0.000 1.114 203 V CA 0.782 62.957 62.300 -0.209 0.000 1.108 203 V CB -1.149 30.356 31.823 -0.530 0.000 0.798 203 V HN 0.970 nan 8.190 nan 0.000 0.471 204 A N 0.691 123.485 122.820 -0.044 0.000 1.840 204 A HA -0.170 4.141 4.320 -0.016 0.000 0.214 204 A C 2.088 179.669 177.584 -0.005 0.000 1.198 204 A CA 1.687 53.730 52.037 0.009 0.000 0.608 204 A CB -0.514 18.520 19.000 0.055 0.000 0.839 204 A HN 0.558 nan 8.150 nan 0.000 0.443 205 E N -0.428 119.772 120.200 -0.001 0.000 2.086 205 E HA -0.304 4.037 4.350 -0.016 0.000 0.205 205 E C 2.137 178.730 176.600 -0.012 0.000 1.027 205 E CA 1.670 58.070 56.400 0.001 0.000 0.830 205 E CB -0.716 28.989 29.700 0.007 0.000 0.751 205 E HN 0.666 nan 8.360 nan 0.000 0.456 206 C N 0.705 119.988 119.300 -0.029 0.000 2.398 206 C HA -0.142 4.309 4.460 -0.016 0.000 0.276 206 C C 2.522 177.489 174.990 -0.037 0.000 1.222 206 C CA 0.958 59.953 59.018 -0.038 0.000 1.746 206 C CB -1.073 26.631 27.740 -0.061 0.000 2.039 206 C HN 0.391 nan 8.230 nan 0.000 0.470 207 R N 0.764 121.241 120.500 -0.040 0.000 2.241 207 R HA -0.073 4.257 4.340 -0.016 0.000 0.224 207 R C 1.995 178.289 176.300 -0.010 0.000 1.101 207 R CA 1.453 57.538 56.100 -0.026 0.000 0.995 207 R CB -0.496 29.794 30.300 -0.018 0.000 0.870 207 R HN 0.680 nan 8.270 nan 0.000 0.463 208 V N -1.120 118.793 119.914 -0.002 0.000 2.331 208 V HA -0.086 4.025 4.120 -0.016 0.000 0.242 208 V C 1.906 178.005 176.094 0.008 0.000 1.034 208 V CA 0.897 63.204 62.300 0.011 0.000 1.027 208 V CB -0.484 31.351 31.823 0.020 0.000 0.667 208 V HN 0.027 nan 8.190 nan 0.000 0.457 209 L N 0.977 122.200 121.223 0.000 0.000 2.054 209 L HA -0.297 4.033 4.340 -0.016 0.000 0.220 209 L C 2.868 179.729 176.870 -0.015 0.000 1.081 209 L CA 2.899 57.733 54.840 -0.010 0.000 0.780 209 L CB -1.377 40.670 42.059 -0.021 0.000 0.893 209 L HN 0.751 nan 8.230 nan 0.000 0.438 210 Q N -1.011 118.776 119.800 -0.021 0.000 2.096 210 Q HA -0.167 4.163 4.340 -0.016 0.000 0.197 210 Q C 2.018 178.007 176.000 -0.017 0.000 0.964 210 Q CA 1.044 56.829 55.803 -0.029 0.000 0.838 210 Q CB 0.080 28.793 28.738 -0.042 0.000 0.906 210 Q HN 0.444 nan 8.270 nan 0.000 0.444 211 K N 0.455 120.851 120.400 -0.007 0.000 2.063 211 K HA -0.145 4.166 4.320 -0.016 0.000 0.208 211 K C 1.912 178.520 176.600 0.013 0.000 1.048 211 K CA 0.734 57.022 56.287 0.002 0.000 0.928 211 K CB -0.476 32.030 32.500 0.009 0.000 0.713 211 K HN 0.226 nan 8.250 nan 0.000 0.442 212 L N 0.914 122.150 121.223 0.022 0.000 2.551 212 L HA -0.050 4.281 4.340 -0.016 0.000 0.230 212 L C 1.101 177.991 176.870 0.034 0.000 1.163 212 L CA 1.629 56.494 54.840 0.042 0.000 0.826 212 L CB -1.425 40.667 42.059 0.055 0.000 0.943 212 L HN 0.626 nan 8.230 nan 0.000 0.452 213 G N -1.367 107.440 108.800 0.012 0.000 2.225 213 G HA2 -0.170 3.781 3.960 -0.016 0.000 0.264 213 G HA3 -0.170 3.781 3.960 -0.016 0.000 0.264 213 G C 0.476 175.376 174.900 0.001 0.000 1.060 213 G CA 0.246 45.348 45.100 0.003 0.000 0.833 213 G HN 0.731 nan 8.290 nan 0.000 0.498 214 A N -0.908 121.908 122.820 -0.007 0.000 2.271 214 A HA 0.742 5.053 4.320 -0.016 0.000 0.288 214 A C 0.938 178.509 177.584 -0.022 0.000 1.094 214 A CA 0.349 52.381 52.037 -0.009 0.000 0.828 214 A CB 0.693 19.673 19.000 -0.033 0.000 1.091 214 A HN 0.185 nan 8.150 nan 0.000 0.493 215 D N -0.772 119.635 120.400 0.011 0.000 2.457 215 D HA 0.355 4.985 4.640 -0.016 0.000 0.254 215 D C 0.305 176.683 176.300 0.130 0.000 1.097 215 D CA 1.090 55.096 54.000 0.011 0.000 0.870 215 D CB 0.731 41.559 40.800 0.046 0.000 1.253 215 D HN 0.670 nan 8.370 nan 0.000 0.500 216 A N 0.656 123.550 122.820 0.123 0.000 2.515 216 A HA 0.669 4.980 4.320 -0.016 0.000 0.296 216 A C -1.347 176.179 177.584 -0.097 0.000 1.094 216 A CA -0.636 51.471 52.037 0.116 0.000 0.718 216 A CB 2.537 21.686 19.000 0.248 0.000 1.307 216 A HN -0.065 nan 8.150 nan 0.000 0.408 217 V N 0.320 120.164 119.914 -0.115 0.000 2.925 217 V HA 0.935 5.046 4.120 -0.016 0.000 0.311 217 V C 0.138 176.137 176.094 -0.158 0.000 1.104 217 V CA 0.715 62.864 62.300 -0.251 0.000 0.954 217 V CB 1.995 33.758 31.823 -0.100 0.000 1.022 217 V HN 1.983 nan 8.190 nan 0.000 0.427 218 G N 4.330 113.023 108.800 -0.178 0.000 2.650 218 G HA2 0.482 4.432 3.960 -0.016 0.000 0.310 218 G HA3 0.482 4.432 3.960 -0.016 0.000 0.310 218 G C -0.978 174.020 174.900 0.164 0.000 1.270 218 G CA -0.419 44.758 45.100 0.130 0.000 0.810 218 G HN 0.696 nan 8.290 nan 0.000 0.493 219 M N 1.350 121.137 119.600 0.310 0.000 3.002 219 M HA 0.387 4.857 4.480 -0.016 0.000 0.398 219 M C -0.115 176.424 176.300 0.397 0.000 1.366 219 M CA -0.325 55.172 55.300 0.328 0.000 0.824 219 M CB 0.997 33.821 32.600 0.373 0.000 1.414 219 M HN 0.638 nan 8.290 nan 0.000 0.501 220 S N -2.792 113.107 115.700 0.332 0.000 2.683 220 S HA 0.623 5.084 4.470 -0.016 0.000 0.269 220 S C 0.347 175.051 174.600 0.173 0.000 1.165 220 S CA 0.019 58.332 58.200 0.188 0.000 0.840 220 S CB 1.812 65.091 63.200 0.132 0.000 1.169 220 S HN 0.233 nan 8.310 nan 0.000 0.490 221 T N -0.665 113.899 114.554 0.016 0.000 9.545 221 T HA -0.236 4.104 4.350 -0.016 0.000 0.344 221 T C 1.189 175.876 174.700 -0.021 0.000 1.908 221 T CA 1.486 63.548 62.100 -0.064 0.000 3.011 221 T CB -1.977 66.738 68.868 -0.255 0.000 2.298 221 T HN 0.957 nan 8.240 nan 0.000 0.992 222 V N 1.787 121.708 119.914 0.013 0.000 2.302 222 V HA -0.044 4.066 4.120 -0.016 0.000 0.243 222 V C -0.145 175.892 176.094 -0.096 0.000 1.036 222 V CA 1.969 64.209 62.300 -0.101 0.000 1.020 222 V CB -1.528 30.138 31.823 -0.261 0.000 0.657 222 V HN 0.315 nan 8.190 nan 0.000 0.453 223 P HA -0.221 nan 4.420 nan 0.000 0.209 223 P C 1.558 178.807 177.300 -0.085 0.000 1.167 223 P CA 1.741 64.796 63.100 -0.074 0.000 0.941 223 P CB -0.098 31.562 31.700 -0.067 0.000 0.787 224 E N -0.853 119.286 120.200 -0.102 0.000 2.169 224 E HA -0.175 4.166 4.350 -0.016 0.000 0.202 224 E C 1.948 178.483 176.600 -0.108 0.000 1.016 224 E CA 1.494 57.819 56.400 -0.126 0.000 0.817 224 E CB -0.915 28.704 29.700 -0.134 0.000 0.736 224 E HN 0.040 nan 8.360 nan 0.000 0.462 225 V N 0.772 120.638 119.914 -0.081 0.000 2.323 225 V HA -0.225 3.886 4.120 -0.016 0.000 0.244 225 V C 2.171 178.217 176.094 -0.080 0.000 1.041 225 V CA 1.478 63.721 62.300 -0.095 0.000 1.025 225 V CB -0.427 31.339 31.823 -0.095 0.000 0.656 225 V HN 0.291 nan 8.190 nan 0.000 0.451 226 I N 0.953 121.507 120.570 -0.027 0.000 2.151 226 I HA -0.241 3.920 4.170 -0.016 0.000 0.243 226 I C 2.525 178.623 176.117 -0.032 0.000 1.080 226 I CA 2.313 63.609 61.300 -0.007 0.000 1.339 226 I CB -0.618 37.381 38.000 -0.001 0.000 1.039 226 I HN 0.415 nan 8.210 nan 0.000 0.409 227 V N -0.433 119.438 119.914 -0.072 0.000 3.306 227 V HA 0.096 4.206 4.120 -0.016 0.000 0.264 227 V C 2.276 178.314 176.094 -0.093 0.000 1.149 227 V CA 1.219 63.467 62.300 -0.087 0.000 1.143 227 V CB -0.178 31.549 31.823 -0.160 0.000 0.767 227 V HN 0.298 nan 8.190 nan 0.000 0.476 228 A N 0.926 123.687 122.820 -0.098 0.000 1.843 228 A HA 0.015 4.325 4.320 -0.016 0.000 0.213 228 A C 2.370 179.907 177.584 -0.077 0.000 1.202 228 A CA 1.269 53.247 52.037 -0.098 0.000 0.607 228 A CB -0.605 18.338 19.000 -0.094 0.000 0.847 228 A HN 0.442 nan 8.150 nan 0.000 0.445 229 R N -0.708 119.750 120.500 -0.071 0.000 2.159 229 R HA -0.159 4.172 4.340 -0.016 0.000 0.237 229 R C 2.095 178.383 176.300 -0.020 0.000 1.131 229 R CA 1.367 57.434 56.100 -0.056 0.000 0.982 229 R CB -0.782 29.472 30.300 -0.076 0.000 0.868 229 R HN 0.850 nan 8.270 nan 0.000 0.453 230 H N -0.509 118.502 119.070 -0.098 0.000 2.387 230 H HA -0.115 4.432 4.556 -0.014 0.000 0.299 230 H C 1.139 176.408 175.328 -0.098 0.000 1.099 230 H CA 1.388 57.383 56.048 -0.087 0.000 1.315 230 H CB 0.223 29.922 29.762 -0.106 0.000 1.380 230 H HN 0.157 nan 8.280 nan 0.000 0.513 231 C N 0.986 120.149 119.300 -0.227 0.000 2.626 231 C HA 0.235 4.685 4.460 -0.016 0.000 0.266 231 C C 1.394 176.301 174.990 -0.139 0.000 1.317 231 C CA 0.697 59.514 59.018 -0.335 0.000 1.716 231 C CB -0.971 26.518 27.740 -0.419 0.000 1.819 231 C HN 0.854 nan 8.230 nan 0.000 0.578 232 G N 1.464 110.215 108.800 -0.081 0.000 2.314 232 G HA2 -0.217 3.733 3.960 -0.016 0.000 0.292 232 G HA3 -0.217 3.733 3.960 -0.016 0.000 0.292 232 G C -0.213 174.695 174.900 0.013 0.000 1.059 232 G CA -0.089 44.999 45.100 -0.020 0.000 0.982 232 G HN 0.538 nan 8.290 nan 0.000 0.505 233 L N -0.596 120.625 121.223 -0.005 0.000 2.344 233 L HA 0.550 4.881 4.340 -0.016 0.000 0.272 233 L C 1.218 178.089 176.870 0.002 0.000 1.035 233 L CA -1.126 53.725 54.840 0.019 0.000 0.807 233 L CB 1.468 43.542 42.059 0.025 0.000 1.237 233 L HN 0.308 nan 8.230 nan 0.000 0.442 234 R N 1.740 122.252 120.500 0.020 0.000 2.298 234 R HA 0.464 4.795 4.340 -0.016 0.000 0.310 234 R C -1.459 174.863 176.300 0.036 0.000 1.068 234 R CA -0.272 55.848 56.100 0.033 0.000 0.957 234 R CB 0.850 31.184 30.300 0.057 0.000 1.003 234 R HN 0.405 nan 8.270 nan 0.000 0.454 235 V N 6.283 126.208 119.914 0.019 0.000 2.680 235 V HA 0.625 4.735 4.120 -0.016 0.000 0.309 235 V C -0.694 175.477 176.094 0.130 0.000 1.052 235 V CA -0.740 61.550 62.300 -0.017 0.000 0.908 235 V CB 1.553 33.278 31.823 -0.163 0.000 1.001 235 V HN 0.778 nan 8.190 nan 0.000 0.431 236 F N 1.439 121.349 119.950 -0.067 0.000 2.678 236 F HA 0.977 5.495 4.527 -0.015 0.000 0.308 236 F C -0.317 175.341 175.800 -0.236 0.000 1.118 236 F CA -0.293 57.645 58.000 -0.103 0.000 0.959 236 F CB 1.625 40.532 39.000 -0.154 0.000 1.305 236 F HN 0.846 nan 8.300 nan 0.000 0.443 237 G N 1.157 109.632 108.800 -0.542 0.000 2.608 237 G HA2 0.674 4.625 3.960 -0.016 0.000 0.291 237 G HA3 0.674 4.625 3.960 -0.016 0.000 0.291 237 G C -2.511 171.771 174.900 -1.029 0.000 1.425 237 G CA -0.943 43.699 45.100 -0.765 0.000 0.787 237 G HN 0.661 nan 8.290 nan 0.000 0.484 238 F N -0.567 119.304 119.950 -0.133 0.000 2.613 238 F HA 0.752 5.269 4.527 -0.016 0.000 0.314 238 F C 0.320 176.051 175.800 -0.116 0.000 1.075 238 F CA -0.968 56.972 58.000 -0.099 0.000 0.945 238 F CB 2.665 41.629 39.000 -0.060 0.000 1.310 238 F HN 0.337 nan 8.300 nan 0.000 0.467 239 S N 1.712 117.477 115.700 0.107 0.000 2.530 239 S HA 0.511 4.971 4.470 -0.016 0.000 0.322 239 S C -1.055 173.565 174.600 0.034 0.000 1.085 239 S CA -0.456 57.777 58.200 0.054 0.000 1.096 239 S CB 0.928 64.174 63.200 0.076 0.000 0.988 239 S HN 0.499 nan 8.310 nan 0.000 0.466 240 L N 5.446 126.684 121.223 0.026 0.000 2.361 240 L HA 0.383 4.714 4.340 -0.016 0.000 0.278 240 L C -0.803 176.043 176.870 -0.040 0.000 1.113 240 L CA -0.129 54.701 54.840 -0.017 0.000 0.849 240 L CB 0.223 42.272 42.059 -0.017 0.000 1.155 240 L HN 0.458 nan 8.230 nan 0.000 0.452 241 I N 5.133 125.659 120.570 -0.073 0.000 2.347 241 I HA 0.076 4.237 4.170 -0.016 0.000 0.294 241 I C 1.524 177.605 176.117 -0.060 0.000 1.090 241 I CA 0.226 61.490 61.300 -0.060 0.000 1.314 241 I CB 0.193 38.126 38.000 -0.112 0.000 1.423 241 I HN 0.808 nan 8.210 nan 0.000 0.503 242 T N 3.287 117.793 114.554 -0.081 0.000 2.953 242 T HA 0.101 4.442 4.350 -0.016 0.000 0.247 242 T C 0.869 175.531 174.700 -0.062 0.000 1.029 242 T CA 0.096 62.133 62.100 -0.104 0.000 1.144 242 T CB 0.066 68.779 68.868 -0.259 0.000 0.870 242 T HN 0.473 nan 8.240 nan 0.000 0.446 243 N N 0.830 119.498 118.700 -0.054 0.000 2.681 243 N HA 0.447 5.177 4.740 -0.016 0.000 0.311 243 N C -0.665 174.833 175.510 -0.020 0.000 1.303 243 N CA -0.966 52.051 53.050 -0.056 0.000 0.926 243 N CB 0.728 39.145 38.487 -0.116 0.000 1.136 243 N HN 0.183 nan 8.380 nan 0.000 0.592 244 K N 0.410 120.792 120.400 -0.029 0.000 3.072 244 K HA 0.157 4.467 4.320 -0.016 0.000 0.216 244 K C -1.282 175.299 176.600 -0.031 0.000 1.253 244 K CA -0.289 55.998 56.287 -0.001 0.000 0.891 244 K CB 1.057 33.566 32.500 0.015 0.000 1.224 244 K HN 0.376 nan 8.250 nan 0.000 0.570 245 V N 3.331 123.221 119.914 -0.041 0.000 2.742 245 V HA -0.167 3.944 4.120 -0.016 0.000 0.302 245 V C 1.071 177.126 176.094 -0.064 0.000 1.133 245 V CA 0.486 62.749 62.300 -0.062 0.000 1.284 245 V CB -0.301 31.493 31.823 -0.048 0.000 0.850 245 V HN 0.423 nan 8.190 nan 0.000 0.494 246 I N 7.083 127.604 120.570 -0.082 0.000 2.505 246 I HA 0.098 4.259 4.170 -0.016 0.000 0.287 246 I C 0.803 176.846 176.117 -0.123 0.000 1.104 246 I CA 0.604 61.847 61.300 -0.094 0.000 1.387 246 I CB 0.672 38.610 38.000 -0.104 0.000 1.404 246 I HN 0.699 nan 8.210 nan 0.000 0.528 247 M N 4.245 123.777 119.600 -0.112 0.000 2.673 247 M HA 0.319 4.790 4.480 -0.016 0.000 0.334 247 M C -0.514 175.702 176.300 -0.140 0.000 1.211 247 M CA 0.082 55.307 55.300 -0.125 0.000 0.962 247 M CB 0.076 32.627 32.600 -0.082 0.000 1.343 247 M HN 0.404 nan 8.290 nan 0.000 0.511 248 D N -0.530 119.766 120.400 -0.173 0.000 2.602 248 D HA 0.328 4.958 4.640 -0.016 0.000 0.236 248 D C -1.464 174.734 176.300 -0.170 0.000 1.209 248 D CA -0.367 53.560 54.000 -0.121 0.000 0.831 248 D CB 1.951 42.737 40.800 -0.023 0.000 1.478 248 D HN -0.024 nan 8.370 nan 0.000 0.438 249 Y N 1.556 121.854 120.300 -0.004 0.000 2.486 249 Y HA 0.280 4.820 4.550 -0.016 0.000 0.348 249 Y C 0.862 176.760 175.900 -0.003 0.000 1.000 249 Y CA 0.306 58.405 58.100 -0.003 0.000 1.253 249 Y CB 0.446 38.905 38.460 -0.001 0.000 1.140 249 Y HN 0.195 nan 8.280 nan 0.000 0.526 250 E N -0.647 119.616 120.200 0.106 0.000 2.439 250 E HA 0.424 4.764 4.350 -0.016 0.000 0.279 250 E C -1.391 175.232 176.600 0.037 0.000 1.077 250 E CA -1.206 55.227 56.400 0.056 0.000 0.849 250 E CB 0.849 30.562 29.700 0.022 0.000 1.408 250 E HN 0.150 nan 8.360 nan 0.000 0.457 251 S N 1.455 117.169 115.700 0.025 0.000 2.955 251 S HA 0.225 4.685 4.470 -0.016 0.000 0.294 251 S C -0.017 174.585 174.600 0.003 0.000 1.198 251 S CA -0.676 57.534 58.200 0.017 0.000 1.008 251 S CB -0.916 62.294 63.200 0.016 0.000 1.279 251 S HN 0.395 nan 8.310 nan 0.000 0.508 252 L N 1.533 122.752 121.223 -0.006 0.000 2.554 252 L HA 0.236 4.567 4.340 -0.016 0.000 0.293 252 L C 1.219 178.080 176.870 -0.015 0.000 1.252 252 L CA 0.496 55.323 54.840 -0.021 0.000 0.862 252 L CB 0.426 42.463 42.059 -0.036 0.000 1.113 252 L HN 0.351 nan 8.230 nan 0.000 0.510 253 E N 1.547 121.735 120.200 -0.019 0.000 2.094 253 E HA 0.089 4.429 4.350 -0.016 0.000 0.193 253 E C 0.361 176.951 176.600 -0.016 0.000 0.950 253 E CA 0.360 56.753 56.400 -0.012 0.000 0.842 253 E CB 0.067 29.762 29.700 -0.009 0.000 0.816 253 E HN 0.655 nan 8.360 nan 0.000 0.465 254 K N -0.451 119.934 120.400 -0.026 0.000 2.608 254 K HA -0.042 4.268 4.320 -0.016 0.000 0.272 254 K C 0.094 176.677 176.600 -0.029 0.000 0.994 254 K CA 1.146 57.413 56.287 -0.034 0.000 1.047 254 K CB 0.162 32.620 32.500 -0.069 0.000 0.809 254 K HN 0.314 nan 8.250 nan 0.000 0.486 255 A N 1.732 124.542 122.820 -0.016 0.000 2.691 255 A HA 0.178 4.488 4.320 -0.016 0.000 0.185 255 A C -0.707 176.893 177.584 0.027 0.000 1.435 255 A CA -0.022 52.017 52.037 0.003 0.000 1.075 255 A CB -0.111 18.896 19.000 0.011 0.000 1.297 255 A HN 0.731 nan 8.150 nan 0.000 0.502 256 N N -2.098 116.625 118.700 0.039 0.000 2.853 256 N HA 0.473 5.203 4.740 -0.016 0.000 0.258 256 N C 0.187 175.794 175.510 0.161 0.000 1.444 256 N CA -0.709 52.397 53.050 0.094 0.000 0.837 256 N CB 0.678 39.211 38.487 0.077 0.000 1.489 256 N HN 0.167 nan 8.380 nan 0.000 0.529 257 H N 0.059 119.148 119.070 0.033 0.000 2.283 257 H HA 0.181 4.727 4.556 -0.016 0.000 0.320 257 H C 0.037 175.388 175.328 0.038 0.000 1.074 257 H CA 1.117 57.191 56.048 0.045 0.000 1.476 257 H CB 0.649 30.455 29.762 0.073 0.000 1.465 257 H HN 0.595 nan 8.280 nan 0.000 0.573 258 E N -0.641 119.689 120.200 0.217 0.000 2.603 258 E HA 0.011 4.352 4.350 -0.016 0.000 0.218 258 E C 1.450 178.104 176.600 0.091 0.000 0.878 258 E CA -0.074 56.397 56.400 0.118 0.000 1.348 258 E CB 0.733 30.503 29.700 0.117 0.000 1.318 258 E HN 0.189 nan 8.360 nan 0.000 0.673 259 E N 1.181 121.441 120.200 0.098 0.000 2.086 259 E HA -0.251 4.090 4.350 -0.016 0.000 0.205 259 E C 1.737 178.366 176.600 0.049 0.000 1.027 259 E CA 1.996 58.434 56.400 0.064 0.000 0.830 259 E CB -0.145 29.588 29.700 0.055 0.000 0.751 259 E HN 0.041 nan 8.360 nan 0.000 0.456 260 V N -0.355 119.588 119.914 0.048 0.000 2.227 260 V HA -0.274 3.837 4.120 -0.016 0.000 0.249 260 V C 2.190 178.302 176.094 0.030 0.000 1.046 260 V CA 2.454 64.775 62.300 0.034 0.000 1.015 260 V CB -0.370 31.471 31.823 0.030 0.000 0.648 260 V HN 0.465 nan 8.190 nan 0.000 0.460 261 L N -3.929 117.311 121.223 0.029 0.000 1.508 261 L HA 0.344 4.675 4.340 -0.016 0.000 0.102 261 L C 1.441 178.326 176.870 0.024 0.000 1.464 261 L CA 0.853 55.708 54.840 0.025 0.000 1.110 261 L CB -0.059 42.011 42.059 0.019 0.000 2.263 261 L HN 0.190 nan 8.230 nan 0.000 0.455 262 A N -0.435 122.397 122.820 0.021 0.000 2.469 262 A HA 0.530 4.840 4.320 -0.016 0.000 0.245 262 A C 1.748 179.344 177.584 0.020 0.000 1.221 262 A CA 0.822 52.871 52.037 0.019 0.000 0.946 262 A CB 0.132 19.140 19.000 0.014 0.000 1.049 262 A HN 0.437 nan 8.150 nan 0.000 0.529 263 A N 0.350 123.184 122.820 0.023 0.000 1.882 263 A HA -0.098 4.212 4.320 -0.016 0.000 0.220 263 A C 2.258 179.853 177.584 0.019 0.000 1.253 263 A CA 2.448 54.498 52.037 0.021 0.000 0.664 263 A CB -1.327 17.691 19.000 0.031 0.000 0.838 263 A HN 0.908 nan 8.150 nan 0.000 0.460 264 G N -1.639 107.182 108.800 0.035 0.000 2.539 264 G HA2 -0.029 3.921 3.960 -0.016 0.000 0.215 264 G HA3 -0.029 3.921 3.960 -0.016 0.000 0.215 264 G C 1.529 176.447 174.900 0.029 0.000 1.141 264 G CA 0.968 46.087 45.100 0.033 0.000 0.806 264 G HN 0.578 nan 8.290 nan 0.000 0.533 265 K N 0.142 120.560 120.400 0.030 0.000 1.965 265 K HA -0.154 4.156 4.320 -0.016 0.000 0.218 265 K C 2.420 179.031 176.600 0.019 0.000 1.048 265 K CA 1.798 58.100 56.287 0.025 0.000 0.960 265 K CB -0.326 32.188 32.500 0.023 0.000 0.732 265 K HN 0.309 nan 8.250 nan 0.000 0.444 266 Q N 0.001 119.810 119.800 0.015 0.000 1.914 266 Q HA -0.288 4.043 4.340 -0.016 0.000 0.222 266 Q C 1.868 177.876 176.000 0.014 0.000 1.031 266 Q CA 2.882 58.691 55.803 0.011 0.000 0.886 266 Q CB -0.514 28.229 28.738 0.008 0.000 0.982 266 Q HN 0.473 nan 8.270 nan 0.000 0.417 267 A N 0.147 122.975 122.820 0.013 0.000 1.940 267 A HA -0.170 4.141 4.320 -0.016 0.000 0.219 267 A C 2.282 179.879 177.584 0.020 0.000 1.176 267 A CA 2.150 54.197 52.037 0.015 0.000 0.631 267 A CB -1.277 17.725 19.000 0.002 0.000 0.814 267 A HN 0.665 nan 8.150 nan 0.000 0.446 268 A N -1.083 121.749 122.820 0.019 0.000 1.972 268 A HA -0.211 4.100 4.320 -0.016 0.000 0.219 268 A C 2.137 179.738 177.584 0.028 0.000 1.169 268 A CA 1.783 53.834 52.037 0.024 0.000 0.635 268 A CB -0.523 18.494 19.000 0.029 0.000 0.810 268 A HN 0.664 nan 8.150 nan 0.000 0.446 269 Q N -0.555 119.260 119.800 0.025 0.000 2.124 269 Q HA -0.205 4.125 4.340 -0.016 0.000 0.202 269 Q C 2.052 178.071 176.000 0.031 0.000 0.977 269 Q CA 1.979 57.796 55.803 0.023 0.000 0.850 269 Q CB -0.110 28.636 28.738 0.014 0.000 0.901 269 Q HN 0.644 nan 8.270 nan 0.000 0.429 270 K N 0.038 120.462 120.400 0.039 0.000 2.148 270 K HA -0.080 4.231 4.320 -0.016 0.000 0.204 270 K C 1.941 178.614 176.600 0.123 0.000 1.050 270 K CA 0.763 57.085 56.287 0.059 0.000 0.942 270 K CB -0.059 32.489 32.500 0.081 0.000 0.724 270 K HN 0.295 nan 8.250 nan 0.000 0.446 271 L N 0.347 121.628 121.223 0.097 0.000 2.131 271 L HA -0.087 4.244 4.340 -0.016 0.000 0.206 271 L C 1.542 178.445 176.870 0.056 0.000 1.087 271 L CA 1.308 56.201 54.840 0.088 0.000 0.767 271 L CB -0.103 41.965 42.059 0.015 0.000 0.917 271 L HN 0.195 nan 8.230 nan 0.000 0.441 272 E N -0.110 120.116 120.200 0.044 0.000 2.110 272 E HA -0.269 4.072 4.350 -0.016 0.000 0.193 272 E C 2.111 178.743 176.600 0.053 0.000 0.988 272 E CA 1.515 57.934 56.400 0.031 0.000 0.804 272 E CB -0.093 29.622 29.700 0.026 0.000 0.745 272 E HN 0.689 nan 8.360 nan 0.000 0.458 273 Q N -0.099 119.746 119.800 0.075 0.000 2.083 273 Q HA -0.129 4.202 4.340 -0.016 0.000 0.198 273 Q C 2.063 178.162 176.000 0.165 0.000 0.969 273 Q CA 0.879 56.732 55.803 0.083 0.000 0.838 273 Q CB -0.199 28.569 28.738 0.049 0.000 0.900 273 Q HN 0.198 nan 8.270 nan 0.000 0.436 274 F N 1.377 121.326 119.950 -0.002 0.000 2.095 274 F HA -0.211 4.307 4.527 -0.016 0.000 0.298 274 F C 2.052 177.843 175.800 -0.015 0.000 1.104 274 F CA 0.929 58.937 58.000 0.014 0.000 1.232 274 F CB -0.631 38.375 39.000 0.011 0.000 0.987 274 F HN -0.186 nan 8.300 nan 0.000 0.475 275 V N -0.245 119.656 119.914 -0.020 0.000 2.392 275 V HA -0.297 3.813 4.120 -0.016 0.000 0.249 275 V C 2.764 178.866 176.094 0.014 0.000 1.059 275 V CA 2.011 64.250 62.300 -0.102 0.000 1.051 275 V CB -1.125 30.644 31.823 -0.089 0.000 0.658 275 V HN 0.553 nan 8.190 nan 0.000 0.455 276 S N -0.071 115.659 115.700 0.049 0.000 2.368 276 S HA -0.109 4.352 4.470 -0.016 0.000 0.224 276 S C 1.745 176.390 174.600 0.075 0.000 1.029 276 S CA 1.463 59.698 58.200 0.057 0.000 0.988 276 S CB -0.435 62.796 63.200 0.052 0.000 0.838 276 S HN 0.511 nan 8.310 nan 0.000 0.462 277 I N 0.949 121.582 120.570 0.105 0.000 3.444 277 I HA 0.143 4.303 4.170 -0.016 0.000 0.287 277 I C 1.572 177.755 176.117 0.110 0.000 1.302 277 I CA 0.372 61.738 61.300 0.110 0.000 1.368 277 I CB -0.030 38.049 38.000 0.133 0.000 1.048 277 I HN 0.306 nan 8.210 nan 0.000 0.487 278 L N -0.637 120.640 121.223 0.091 0.000 2.513 278 L HA 0.046 4.377 4.340 -0.016 0.000 0.222 278 L C 2.220 179.148 176.870 0.097 0.000 1.096 278 L CA 0.102 54.989 54.840 0.079 0.000 0.857 278 L CB -0.085 42.001 42.059 0.045 0.000 1.026 278 L HN 0.203 nan 8.230 nan 0.000 0.469 279 M N -0.506 119.149 119.600 0.091 0.000 2.202 279 M HA -0.184 4.287 4.480 -0.016 0.000 0.262 279 M C 2.424 178.768 176.300 0.072 0.000 1.063 279 M CA 1.683 57.034 55.300 0.086 0.000 1.097 279 M CB -1.102 31.542 32.600 0.073 0.000 1.382 279 M HN 0.313 nan 8.290 nan 0.000 0.413 280 A N -0.898 121.961 122.820 0.064 0.000 2.014 280 A HA -0.045 4.266 4.320 -0.016 0.000 0.218 280 A C 2.324 179.932 177.584 0.041 0.000 1.163 280 A CA 1.629 53.697 52.037 0.051 0.000 0.652 280 A CB -0.472 18.558 19.000 0.052 0.000 0.808 280 A HN 0.479 nan 8.150 nan 0.000 0.449 281 S N -0.723 115.000 115.700 0.037 0.000 2.558 281 S HA 0.244 4.704 4.470 -0.016 0.000 0.217 281 S C 0.379 174.980 174.600 0.002 0.000 0.975 281 S CA -0.128 58.080 58.200 0.013 0.000 0.912 281 S CB -0.220 62.974 63.200 -0.010 0.000 0.776 281 S HN 0.441 nan 8.310 nan 0.000 0.526 282 I N 3.015 123.603 120.570 0.029 0.000 2.352 282 I HA 0.252 4.413 4.170 -0.016 0.000 0.290 282 I C -2.359 173.778 176.117 0.034 0.000 1.036 282 I CA -2.375 58.948 61.300 0.040 0.000 1.336 282 I CB 0.764 38.819 38.000 0.091 0.000 1.407 282 I HN -0.108 nan 8.210 nan 0.000 0.497 283 P HA -0.025 nan 4.420 nan 0.000 0.269 283 P C -0.883 176.436 177.300 0.030 0.000 1.200 283 P CA 0.024 63.137 63.100 0.022 0.000 0.779 283 P CB 0.491 32.201 31.700 0.017 0.000 0.841 284 L N 4.215 125.456 121.223 0.028 0.000 2.356 284 L HA 0.372 4.703 4.340 -0.016 0.000 0.277 284 L C -1.542 175.346 176.870 0.029 0.000 0.996 284 L CA -2.442 52.419 54.840 0.034 0.000 0.822 284 L CB 2.112 44.193 42.059 0.036 0.000 1.256 284 L HN 0.309 nan 8.230 nan 0.000 0.413 285 P HA -0.230 nan 4.420 nan 0.000 0.214 285 P C -0.398 176.916 177.300 0.024 0.000 1.172 285 P CA 1.268 64.383 63.100 0.026 0.000 0.925 285 P CB -0.216 31.500 31.700 0.028 0.000 0.793 286 D N 1.858 122.273 120.400 0.026 0.000 2.422 286 D HA -0.048 4.583 4.640 -0.016 0.000 0.283 286 D C 0.143 176.454 176.300 0.018 0.000 1.428 286 D CA 0.737 54.750 54.000 0.021 0.000 1.117 286 D CB -0.255 40.558 40.800 0.021 0.000 1.120 286 D HN 0.361 nan 8.370 nan 0.000 0.543 287 K N 1.430 121.839 120.400 0.016 0.000 2.291 287 K HA 0.336 4.647 4.320 -0.016 0.000 0.242 287 K C 0.402 177.009 176.600 0.011 0.000 1.098 287 K CA -0.355 55.940 56.287 0.014 0.000 1.036 287 K CB 1.179 33.687 32.500 0.013 0.000 1.655 287 K HN 0.303 nan 8.250 nan 0.000 0.432 288 A N 1.178 124.004 122.820 0.011 0.000 2.465 288 A HA 0.064 4.374 4.320 -0.016 0.000 0.255 288 A C 0.916 178.504 177.584 0.008 0.000 1.274 288 A CA -0.199 51.843 52.037 0.009 0.000 0.920 288 A CB 0.216 19.222 19.000 0.009 0.000 1.033 288 A HN 0.516 nan 8.150 nan 0.000 0.516 289 S N 0.000 115.705 115.700 0.008 0.000 2.498 289 S HA 0.000 4.461 4.470 -0.016 0.000 0.327 289 S CA 0.000 58.204 58.200 0.007 0.000 1.107 289 S CB 0.000 63.205 63.200 0.008 0.000 0.593 289 S HN 0.000 nan 8.310 nan 0.000 0.517