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 1ulb_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 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 E N 3.201 123.325 120.200 -0.127 0.000 2.552 2 E HA -0.128 4.215 4.350 -0.011 0.000 0.269 2 E C -0.889 175.477 176.600 -0.389 0.000 1.287 2 E CA 0.793 57.071 56.400 -0.204 0.000 1.120 2 E CB 0.047 29.611 29.700 -0.226 0.000 1.010 2 E HN 0.794 nan 8.360 nan 0.000 0.489 3 N N 0.251 118.694 118.700 -0.428 0.000 2.635 3 N HA 0.227 4.960 4.740 -0.011 0.000 0.307 3 N C 0.930 175.940 175.510 -0.834 0.000 1.433 3 N CA 0.114 52.767 53.050 -0.661 0.000 0.973 3 N CB 1.131 39.494 38.487 -0.206 0.000 1.304 3 N HN 0.721 nan 8.380 nan 0.000 0.507 4 G N 1.269 109.465 108.800 -1.006 0.000 3.382 4 G HA2 -0.444 3.509 3.960 -0.011 0.000 0.368 4 G HA3 -0.444 3.509 3.960 -0.011 0.000 0.368 4 G C 0.187 174.721 174.900 -0.610 0.000 1.917 4 G CA 1.060 45.637 45.100 -0.872 0.000 2.149 4 G HN 0.442 nan 8.290 nan 0.000 1.021 5 Y N 1.576 121.609 120.300 -0.445 0.000 3.059 5 Y HA 0.310 4.861 4.550 0.002 0.000 0.343 5 Y C 1.284 176.991 175.900 -0.322 0.000 1.273 5 Y CA 0.931 58.816 58.100 -0.359 0.000 1.572 5 Y CB 0.151 38.385 38.460 -0.375 0.000 1.228 5 Y HN 0.214 nan 8.280 nan 0.000 0.610 6 T N 3.843 118.342 114.554 -0.092 0.000 2.829 6 T HA 0.139 4.482 4.350 -0.011 0.000 0.280 6 T C 0.725 175.463 174.700 0.063 0.000 0.999 6 T CA -0.532 61.570 62.100 0.004 0.000 0.983 6 T CB 0.394 69.269 68.868 0.012 0.000 0.968 6 T HN 0.597 nan 8.240 nan 0.000 0.446 7 Y N 3.345 123.740 120.300 0.159 0.000 2.096 7 Y HA -0.261 4.282 4.550 -0.013 0.000 0.276 7 Y C 2.307 178.336 175.900 0.214 0.000 1.209 7 Y CA 2.238 60.542 58.100 0.340 0.000 1.137 7 Y CB 0.150 38.751 38.460 0.235 0.000 0.956 7 Y HN 0.703 nan 8.280 nan 0.000 0.506 8 E N 0.047 120.420 120.200 0.287 0.000 2.219 8 E HA -0.242 4.101 4.350 -0.011 0.000 0.198 8 E C 1.801 178.439 176.600 0.063 0.000 0.998 8 E CA 1.477 57.979 56.400 0.171 0.000 0.818 8 E CB -0.302 29.480 29.700 0.137 0.000 0.741 8 E HN 0.643 nan 8.360 nan 0.000 0.477 9 D N -0.647 119.760 120.400 0.013 0.000 2.144 9 D HA -0.129 4.504 4.640 -0.011 0.000 0.200 9 D C 1.639 177.937 176.300 -0.003 0.000 0.978 9 D CA 0.838 54.838 54.000 -0.000 0.000 0.833 9 D CB -0.061 40.750 40.800 0.019 0.000 0.961 9 D HN 0.303 nan 8.370 nan 0.000 0.470 10 Y N 0.952 121.252 120.300 -0.001 0.000 2.457 10 Y HA 0.049 4.594 4.550 -0.009 0.000 0.292 10 Y C 2.350 178.153 175.900 -0.162 0.000 1.125 10 Y CA 0.361 58.364 58.100 -0.160 0.000 1.254 10 Y CB -0.094 38.224 38.460 -0.236 0.000 1.012 10 Y HN -0.159 nan 8.280 nan 0.000 0.555 11 K N 0.506 120.886 120.400 -0.033 0.000 2.007 11 K HA -0.164 4.149 4.320 -0.011 0.000 0.206 11 K C 1.688 178.330 176.600 0.070 0.000 1.047 11 K CA 1.395 57.667 56.287 -0.024 0.000 0.937 11 K CB -0.157 32.343 32.500 0.000 0.000 0.718 11 K HN 0.178 nan 8.250 nan 0.000 0.438 12 N N 0.056 118.808 118.700 0.085 0.000 2.104 12 N HA -0.119 4.615 4.740 -0.011 0.000 0.190 12 N C 1.396 177.000 175.510 0.156 0.000 1.024 12 N CA 1.841 54.960 53.050 0.115 0.000 0.853 12 N CB -0.262 38.279 38.487 0.090 0.000 1.008 12 N HN 0.174 nan 8.380 nan 0.000 0.424 13 T N -0.717 113.932 114.554 0.158 0.000 3.023 13 T HA 0.125 4.469 4.350 -0.011 0.000 0.266 13 T C 1.718 176.561 174.700 0.237 0.000 1.093 13 T CA 0.873 63.101 62.100 0.213 0.000 1.129 13 T CB -0.092 68.985 68.868 0.348 0.000 0.899 13 T HN 0.307 nan 8.240 nan 0.000 0.491 14 A N 1.539 124.462 122.820 0.172 0.000 1.878 14 A HA 0.061 4.375 4.320 -0.011 0.000 0.213 14 A C 2.183 179.863 177.584 0.160 0.000 1.192 14 A CA 0.896 53.028 52.037 0.159 0.000 0.619 14 A CB -0.332 18.724 19.000 0.093 0.000 0.837 14 A HN 0.430 nan 8.150 nan 0.000 0.446 15 E N -1.336 118.953 120.200 0.147 0.000 2.051 15 E HA -0.243 4.100 4.350 -0.011 0.000 0.192 15 E C 1.757 178.447 176.600 0.151 0.000 0.991 15 E CA 1.370 57.847 56.400 0.127 0.000 0.799 15 E CB -0.256 29.515 29.700 0.119 0.000 0.748 15 E HN 0.788 nan 8.360 nan 0.000 0.449 16 W N 1.295 122.597 121.300 0.003 0.000 2.333 16 W HA -0.228 4.428 4.660 -0.007 0.000 0.316 16 W C 1.900 178.354 176.519 -0.108 0.000 1.215 16 W CA 1.495 58.809 57.345 -0.052 0.000 1.278 16 W CB -0.351 29.044 29.460 -0.108 0.000 1.154 16 W HN 0.012 nan 8.180 nan 0.000 0.486 17 L N -0.053 121.350 121.223 0.300 0.000 2.083 17 L HA -0.213 4.120 4.340 -0.011 0.000 0.209 17 L C 2.394 179.200 176.870 -0.106 0.000 1.083 17 L CA 1.035 55.898 54.840 0.039 0.000 0.752 17 L CB -0.801 41.386 42.059 0.213 0.000 0.899 17 L HN 0.076 nan 8.230 nan 0.000 0.433 18 L N -1.676 119.549 121.223 0.003 0.000 2.465 18 L HA -0.047 4.287 4.340 -0.011 0.000 0.224 18 L C 1.780 178.624 176.870 -0.043 0.000 1.145 18 L CA 1.181 56.018 54.840 -0.004 0.000 0.834 18 L CB 0.011 42.099 42.059 0.049 0.000 0.944 18 L HN 0.034 nan 8.230 nan 0.000 0.451 19 S N -2.679 112.973 115.700 -0.079 0.000 2.629 19 S HA 0.166 4.629 4.470 -0.011 0.000 0.236 19 S C 0.651 175.165 174.600 -0.144 0.000 1.010 19 S CA -0.191 57.955 58.200 -0.090 0.000 0.981 19 S CB -0.003 63.162 63.200 -0.058 0.000 0.919 19 S HN 0.456 nan 8.310 nan 0.000 0.514 20 H N 0.168 119.005 119.070 -0.388 0.000 3.241 20 H HA 0.368 4.918 4.556 -0.010 0.000 0.260 20 H C 0.156 175.441 175.328 -0.071 0.000 1.084 20 H CA 0.277 56.105 56.048 -0.366 0.000 1.203 20 H CB 1.092 30.379 29.762 -0.792 0.000 1.524 20 H HN 0.141 nan 8.280 nan 0.000 0.521 21 T N 0.597 115.143 114.554 -0.014 0.000 2.916 21 T HA 0.195 4.538 4.350 -0.011 0.000 0.298 21 T C 0.024 174.703 174.700 -0.035 0.000 1.031 21 T CA -0.868 61.217 62.100 -0.026 0.000 0.993 21 T CB 0.880 69.604 68.868 -0.240 0.000 1.045 21 T HN 0.156 nan 8.240 nan 0.000 0.454 22 K N 3.089 123.497 120.400 0.014 0.000 2.551 22 K HA 0.117 4.431 4.320 -0.011 0.000 0.204 22 K C -0.613 175.937 176.600 -0.084 0.000 1.033 22 K CA 0.085 56.345 56.287 -0.044 0.000 1.187 22 K CB -0.677 31.782 32.500 -0.069 0.000 0.900 22 K HN 0.585 nan 8.250 nan 0.000 0.499 23 H N 0.673 119.694 119.070 -0.081 0.000 2.476 23 H HA 0.415 4.964 4.556 -0.011 0.000 0.328 23 H C -0.819 174.498 175.328 -0.018 0.000 1.073 23 H CA -0.568 55.440 56.048 -0.066 0.000 1.229 23 H CB 1.323 31.042 29.762 -0.072 0.000 1.432 23 H HN -0.089 nan 8.280 nan 0.000 0.477 24 R N 4.138 124.696 120.500 0.097 0.000 2.280 24 R HA 0.294 4.628 4.340 -0.011 0.000 0.326 24 R C -2.398 173.948 176.300 0.078 0.000 1.080 24 R CA -2.008 54.146 56.100 0.090 0.000 1.002 24 R CB 0.147 30.479 30.300 0.054 0.000 1.136 24 R HN 0.514 nan 8.270 nan 0.000 0.509 25 P HA -0.019 nan 4.420 nan 0.000 0.269 25 P C -0.290 177.000 177.300 -0.018 0.000 1.217 25 P CA -0.113 62.994 63.100 0.012 0.000 0.783 25 P CB 0.989 32.668 31.700 -0.034 0.000 0.898 26 Q N 0.293 120.063 119.800 -0.050 0.000 2.404 26 Q HA 0.165 4.499 4.340 -0.011 0.000 0.262 26 Q C -0.446 175.529 176.000 -0.041 0.000 0.846 26 Q CA 0.387 56.176 55.803 -0.024 0.000 0.978 26 Q CB 0.884 29.625 28.738 0.004 0.000 1.156 26 Q HN 0.275 nan 8.270 nan 0.000 0.548 27 V N 1.170 121.034 119.914 -0.083 0.000 2.680 27 V HA 0.748 4.862 4.120 -0.011 0.000 0.309 27 V C -0.816 175.150 176.094 -0.214 0.000 1.052 27 V CA -0.795 61.450 62.300 -0.092 0.000 0.908 27 V CB 1.574 33.370 31.823 -0.045 0.000 1.001 27 V HN 0.224 nan 8.190 nan 0.000 0.431 28 A N 4.949 127.633 122.820 -0.226 0.000 2.304 28 A HA 0.900 5.213 4.320 -0.011 0.000 0.314 28 A C -0.892 176.593 177.584 -0.165 0.000 1.187 28 A CA -0.396 51.401 52.037 -0.398 0.000 0.810 28 A CB 0.541 19.187 19.000 -0.590 0.000 1.183 28 A HN 0.741 nan 8.150 nan 0.000 0.487 29 I N 2.579 123.053 120.570 -0.160 0.000 2.412 29 I HA 0.436 4.599 4.170 -0.011 0.000 0.296 29 I C -0.443 175.669 176.117 -0.009 0.000 0.987 29 I CA -0.241 61.019 61.300 -0.067 0.000 1.180 29 I CB 1.835 39.796 38.000 -0.065 0.000 1.340 29 I HN 0.501 nan 8.210 nan 0.000 0.455 30 I N 5.498 126.075 120.570 0.012 0.000 2.410 30 I HA 0.367 4.530 4.170 -0.011 0.000 0.286 30 I C -0.843 175.276 176.117 0.002 0.000 1.009 30 I CA -0.506 60.810 61.300 0.026 0.000 1.111 30 I CB 1.206 39.218 38.000 0.020 0.000 1.262 30 I HN 0.567 nan 8.210 nan 0.000 0.443 31 C N 3.797 123.104 119.300 0.011 0.000 2.391 31 C HA 0.946 5.399 4.460 -0.011 0.000 0.339 31 C C 0.637 175.647 174.990 0.034 0.000 1.205 31 C CA -0.690 58.342 59.018 0.024 0.000 1.937 31 C CB 0.760 28.515 27.740 0.026 0.000 2.341 31 C HN 0.913 nan 8.230 nan 0.000 0.516 32 G N 0.194 109.030 108.800 0.058 0.000 2.524 32 G HA2 0.536 4.490 3.960 -0.011 0.000 0.310 32 G HA3 0.536 4.490 3.960 -0.011 0.000 0.310 32 G C -0.407 174.570 174.900 0.129 0.000 1.279 32 G CA -0.454 44.705 45.100 0.099 0.000 0.974 32 G HN 0.966 nan 8.290 nan 0.000 0.484 33 S N -0.361 115.447 115.700 0.178 0.000 3.818 33 S HA 0.080 4.544 4.470 -0.011 0.000 0.171 33 S C 1.441 176.110 174.600 0.115 0.000 0.475 33 S CA 1.849 60.161 58.200 0.186 0.000 1.379 33 S CB -1.025 62.335 63.200 0.266 0.000 1.480 33 S HN 2.508 nan 8.310 nan 0.000 0.313 34 G N 0.986 109.839 108.800 0.088 0.000 2.270 34 G HA2 -0.120 3.834 3.960 -0.011 0.000 0.224 34 G HA3 -0.120 3.834 3.960 -0.011 0.000 0.224 34 G C -0.104 174.829 174.900 0.055 0.000 1.079 34 G CA -0.107 45.028 45.100 0.058 0.000 0.807 34 G HN 0.729 nan 8.290 nan 0.000 0.492 35 L N -0.466 120.791 121.223 0.057 0.000 3.635 35 L HA 0.398 4.731 4.340 -0.011 0.000 0.338 35 L C 2.159 179.051 176.870 0.037 0.000 1.275 35 L CA 0.910 55.780 54.840 0.049 0.000 1.092 35 L CB 0.415 42.509 42.059 0.059 0.000 1.465 35 L HN 0.334 nan 8.230 nan 0.000 0.625 36 G N -0.590 108.231 108.800 0.035 0.000 2.776 36 G HA2 -0.017 3.936 3.960 -0.011 0.000 0.209 36 G HA3 -0.017 3.936 3.960 -0.011 0.000 0.209 36 G C 1.427 176.335 174.900 0.013 0.000 1.145 36 G CA 0.680 45.792 45.100 0.020 0.000 0.791 36 G HN 0.443 nan 8.290 nan 0.000 0.530 37 G N 1.117 109.929 108.800 0.020 0.000 2.422 37 G HA2 -0.174 3.780 3.960 -0.011 0.000 0.218 37 G HA3 -0.174 3.780 3.960 -0.011 0.000 0.218 37 G C 1.596 176.503 174.900 0.012 0.000 1.146 37 G CA 0.796 45.906 45.100 0.017 0.000 0.769 37 G HN 0.405 nan 8.290 nan 0.000 0.547 38 L N 1.391 122.622 121.223 0.014 0.000 2.450 38 L HA -0.028 4.305 4.340 -0.011 0.000 0.225 38 L C 2.486 179.355 176.870 -0.003 0.000 1.145 38 L CA 1.911 56.757 54.840 0.010 0.000 0.801 38 L CB -1.037 41.031 42.059 0.015 0.000 0.924 38 L HN 0.147 nan 8.230 nan 0.000 0.447 39 T N -0.511 114.039 114.554 -0.008 0.000 2.643 39 T HA -0.149 4.194 4.350 -0.011 0.000 0.256 39 T C 1.341 176.034 174.700 -0.013 0.000 1.061 39 T CA 1.446 63.534 62.100 -0.020 0.000 1.163 39 T CB -0.199 68.656 68.868 -0.022 0.000 0.865 39 T HN 0.361 nan 8.240 nan 0.000 0.407 40 D N 0.911 121.308 120.400 -0.005 0.000 2.248 40 D HA -0.155 4.478 4.640 -0.011 0.000 0.189 40 D C 2.030 178.334 176.300 0.005 0.000 1.011 40 D CA 1.471 55.471 54.000 0.000 0.000 0.868 40 D CB -0.149 40.654 40.800 0.005 0.000 0.931 40 D HN 0.352 nan 8.370 nan 0.000 0.449 41 K N -0.499 119.905 120.400 0.008 0.000 2.360 41 K HA -0.061 4.253 4.320 -0.011 0.000 0.201 41 K C 0.527 177.139 176.600 0.021 0.000 1.046 41 K CA -0.252 56.044 56.287 0.014 0.000 0.945 41 K CB -0.087 32.422 32.500 0.015 0.000 0.750 41 K HN 0.116 nan 8.250 nan 0.000 0.464 42 L N 0.213 121.444 121.223 0.014 0.000 2.503 42 L HA -0.157 4.176 4.340 -0.011 0.000 0.287 42 L C 1.625 178.528 176.870 0.055 0.000 1.252 42 L CA 1.160 56.016 54.840 0.027 0.000 0.835 42 L CB 0.654 42.711 42.059 -0.004 0.000 1.099 42 L HN -0.069 nan 8.230 nan 0.000 0.516 43 T N -0.615 114.001 114.554 0.104 0.000 3.234 43 T HA 0.066 4.409 4.350 -0.011 0.000 0.235 43 T C 0.689 175.472 174.700 0.137 0.000 0.971 43 T CA 0.244 62.408 62.100 0.106 0.000 1.292 43 T CB 0.129 69.059 68.868 0.103 0.000 0.994 43 T HN 0.541 nan 8.240 nan 0.000 0.412 44 Q N 2.152 122.108 119.800 0.260 0.000 2.938 44 Q HA 0.460 4.793 4.340 -0.011 0.000 0.343 44 Q C -0.078 176.054 176.000 0.220 0.000 1.185 44 Q CA -0.521 55.461 55.803 0.299 0.000 0.939 44 Q CB 0.070 29.136 28.738 0.546 0.000 1.480 44 Q HN 0.564 nan 8.270 nan 0.000 0.442 45 A N 1.804 124.678 122.820 0.089 0.000 2.613 45 A HA -0.033 4.281 4.320 -0.011 0.000 0.230 45 A C 0.187 177.739 177.584 -0.052 0.000 1.051 45 A CA 0.700 52.733 52.037 -0.007 0.000 0.754 45 A CB 0.232 19.223 19.000 -0.014 0.000 0.979 45 A HN 0.593 nan 8.150 nan 0.000 0.510 46 Q N 0.935 120.652 119.800 -0.137 0.000 2.418 46 Q HA 0.520 4.854 4.340 -0.011 0.000 0.240 46 Q C -1.927 173.900 176.000 -0.287 0.000 0.859 46 Q CA -0.204 55.457 55.803 -0.236 0.000 0.916 46 Q CB 0.828 29.379 28.738 -0.311 0.000 1.448 46 Q HN 0.696 nan 8.270 nan 0.000 0.439 47 I N 3.894 124.283 120.570 -0.302 0.000 2.377 47 I HA 0.484 4.647 4.170 -0.011 0.000 0.293 47 I C -0.977 174.962 176.117 -0.295 0.000 0.987 47 I CA -0.700 60.467 61.300 -0.223 0.000 1.185 47 I CB 0.976 38.903 38.000 -0.121 0.000 1.341 47 I HN 0.490 nan 8.210 nan 0.000 0.455 48 F N 3.511 123.495 119.950 0.056 0.000 2.496 48 F HA 0.339 4.860 4.527 -0.010 0.000 0.341 48 F C 0.201 175.984 175.800 -0.029 0.000 1.134 48 F CA -1.018 57.023 58.000 0.068 0.000 0.968 48 F CB 0.849 39.941 39.000 0.152 0.000 1.205 48 F HN 0.353 nan 8.300 nan 0.000 0.436 49 D N 1.301 121.791 120.400 0.151 0.000 2.449 49 D HA -0.066 4.568 4.640 -0.011 0.000 0.236 49 D C 0.944 177.284 176.300 0.067 0.000 1.149 49 D CA 0.357 54.375 54.000 0.030 0.000 0.878 49 D CB 0.516 41.356 40.800 0.067 0.000 1.198 49 D HN 0.390 nan 8.370 nan 0.000 0.446 50 Y N 0.432 120.769 120.300 0.061 0.000 2.736 50 Y HA -0.126 4.419 4.550 -0.008 0.000 0.298 50 Y C 2.223 178.167 175.900 0.074 0.000 1.156 50 Y CA 0.478 58.601 58.100 0.039 0.000 1.384 50 Y CB -0.466 38.160 38.460 0.278 0.000 0.976 50 Y HN 0.205 nan 8.280 nan 0.000 0.556 51 S N -1.115 114.708 115.700 0.206 0.000 2.439 51 S HA -0.063 4.400 4.470 -0.011 0.000 0.224 51 S C 1.736 176.362 174.600 0.043 0.000 1.029 51 S CA 0.630 58.909 58.200 0.131 0.000 0.946 51 S CB 0.087 63.358 63.200 0.119 0.000 0.797 51 S HN 0.490 nan 8.310 nan 0.000 0.504 52 E N 1.250 121.467 120.200 0.028 0.000 2.060 52 E HA 0.133 4.476 4.350 -0.011 0.000 0.189 52 E C 0.076 176.424 176.600 -0.419 0.000 0.974 52 E CA 0.170 56.534 56.400 -0.060 0.000 0.808 52 E CB -0.146 29.642 29.700 0.147 0.000 0.768 52 E HN 0.409 nan 8.360 nan 0.000 0.453 53 I N 3.956 124.259 120.570 -0.445 0.000 3.085 53 I HA -0.149 4.014 4.170 -0.011 0.000 0.302 53 I C -1.601 174.240 176.117 -0.460 0.000 1.234 53 I CA -0.809 60.099 61.300 -0.653 0.000 1.396 53 I CB -0.136 37.674 38.000 -0.317 0.000 1.385 53 I HN 0.043 nan 8.210 nan 0.000 0.533 54 P HA -0.213 nan 4.420 nan 0.000 0.214 54 P C 0.705 177.898 177.300 -0.178 0.000 1.172 54 P CA 1.878 64.735 63.100 -0.406 0.000 0.925 54 P CB 0.059 31.486 31.700 -0.454 0.000 0.793 55 N N -2.875 115.758 118.700 -0.111 0.000 2.280 55 N HA 0.085 4.818 4.740 -0.011 0.000 0.192 55 N C 0.012 175.190 175.510 -0.552 0.000 1.109 55 N CA -0.415 52.499 53.050 -0.228 0.000 0.855 55 N CB -0.292 38.069 38.487 -0.209 0.000 0.974 55 N HN -0.004 nan 8.380 nan 0.000 0.482 56 F N 2.880 122.534 119.950 -0.492 0.000 2.623 56 F HA 0.037 4.559 4.527 -0.009 0.000 0.383 56 F C -1.664 173.920 175.800 -0.360 0.000 1.077 56 F CA -1.837 55.900 58.000 -0.437 0.000 1.268 56 F CB 0.381 39.372 39.000 -0.016 0.000 1.053 56 F HN -0.010 nan 8.300 nan 0.000 0.571 57 P HA 0.012 nan 4.420 nan 0.000 0.266 57 P C -0.463 176.736 177.300 -0.168 0.000 1.215 57 P CA -0.042 62.798 63.100 -0.432 0.000 0.763 57 P CB 0.400 31.521 31.700 -0.965 0.000 0.806 58 R N 2.516 123.014 120.500 -0.003 0.000 2.590 58 R HA 0.192 4.526 4.340 -0.011 0.000 0.274 58 R C 0.138 176.581 176.300 0.237 0.000 1.061 58 R CA 0.002 56.214 56.100 0.186 0.000 1.081 58 R CB 0.259 30.650 30.300 0.152 0.000 0.984 58 R HN 0.383 nan 8.270 nan 0.000 0.448 59 S N 1.921 117.899 115.700 0.464 0.000 2.531 59 S HA 0.047 4.510 4.470 -0.011 0.000 0.279 59 S C -0.067 174.756 174.600 0.372 0.000 1.305 59 S CA -0.439 58.091 58.200 0.551 0.000 1.058 59 S CB 0.781 64.372 63.200 0.652 0.000 0.899 59 S HN 0.674 nan 8.310 nan 0.000 0.493 60 T N 0.712 115.471 114.554 0.342 0.000 2.868 60 T HA 0.227 4.570 4.350 -0.011 0.000 0.292 60 T C 1.800 176.550 174.700 0.083 0.000 1.028 60 T CA -0.365 61.850 62.100 0.191 0.000 1.059 60 T CB 0.489 69.426 68.868 0.114 0.000 0.991 60 T HN 0.775 nan 8.240 nan 0.000 0.531 61 V N -1.447 118.453 119.914 -0.023 0.000 2.402 61 V HA -0.275 3.838 4.120 -0.011 0.000 0.257 61 V C -0.766 175.003 176.094 -0.541 0.000 1.182 61 V CA 1.851 63.998 62.300 -0.254 0.000 1.102 61 V CB -3.170 28.602 31.823 -0.085 0.000 0.903 61 V HN 0.859 nan 8.190 nan 0.000 0.458 62 P HA 0.002 nan 4.420 nan 0.000 0.303 62 P C 1.501 178.693 177.300 -0.180 0.000 1.403 62 P CA 1.456 64.476 63.100 -0.134 0.000 0.887 62 P CB -0.493 31.215 31.700 0.014 0.000 1.583 63 G N -2.482 106.320 108.800 0.003 0.000 2.653 63 G HA2 -0.241 3.712 3.960 -0.011 0.000 0.212 63 G HA3 -0.241 3.712 3.960 -0.011 0.000 0.212 63 G C 0.631 175.630 174.900 0.166 0.000 1.138 63 G CA 0.783 45.933 45.100 0.083 0.000 0.782 63 G HN 0.577 nan 8.290 nan 0.000 0.535 64 H N -1.062 118.071 119.070 0.104 0.000 5.013 64 H HA -0.273 4.276 4.556 -0.012 0.000 0.092 64 H C 1.828 177.211 175.328 0.092 0.000 0.584 64 H CA 1.217 57.330 56.048 0.109 0.000 1.167 64 H CB -1.635 28.179 29.762 0.087 0.000 0.604 64 H HN 0.614 nan 8.280 nan 0.000 0.631 65 A N 2.007 124.935 122.820 0.180 0.000 2.899 65 A HA 0.369 4.682 4.320 -0.011 0.000 0.290 65 A C 1.260 178.874 177.584 0.051 0.000 1.768 65 A CA 1.240 53.331 52.037 0.091 0.000 1.304 65 A CB -0.794 18.245 19.000 0.066 0.000 0.990 65 A HN 0.590 nan 8.150 nan 0.000 0.596 66 G N 3.237 112.049 108.800 0.019 0.000 3.171 66 G HA2 0.526 4.480 3.960 -0.011 0.000 0.305 66 G HA3 0.526 4.480 3.960 -0.011 0.000 0.305 66 G C -0.254 174.310 174.900 -0.560 0.000 1.584 66 G CA -0.617 44.416 45.100 -0.111 0.000 1.070 66 G HN 0.852 nan 8.290 nan 0.000 0.535 67 R N 1.677 121.804 120.500 -0.623 0.000 2.905 67 R HA 0.709 5.042 4.340 -0.011 0.000 0.260 67 R C -2.113 173.854 176.300 -0.554 0.000 1.086 67 R CA -1.219 54.499 56.100 -0.637 0.000 0.978 67 R CB 1.537 31.694 30.300 -0.239 0.000 1.215 67 R HN 0.456 nan 8.270 nan 0.000 0.480 68 L N 1.612 122.659 121.223 -0.294 0.000 2.324 68 L HA 0.381 4.715 4.340 -0.011 0.000 0.274 68 L C -0.992 175.883 176.870 0.008 0.000 1.012 68 L CA -0.732 54.058 54.840 -0.083 0.000 0.859 68 L CB 1.423 43.507 42.059 0.042 0.000 1.224 68 L HN 0.487 nan 8.230 nan 0.000 0.429 69 V N 5.711 125.572 119.914 -0.088 0.000 2.406 69 V HA 0.479 4.592 4.120 -0.011 0.000 0.272 69 V C -0.607 175.383 176.094 -0.174 0.000 1.043 69 V CA -0.077 62.170 62.300 -0.088 0.000 0.915 69 V CB 0.789 32.552 31.823 -0.099 0.000 0.988 69 V HN 0.573 nan 8.190 nan 0.000 0.466 70 F N 5.443 125.249 119.950 -0.239 0.000 2.399 70 F HA 0.885 5.405 4.527 -0.012 0.000 0.334 70 F C 0.938 176.445 175.800 -0.488 0.000 1.097 70 F CA 0.980 58.761 58.000 -0.365 0.000 1.076 70 F CB 2.003 40.736 39.000 -0.445 0.000 1.162 70 F HN 0.868 nan 8.300 nan 0.000 0.495 71 G N 1.713 110.328 108.800 -0.309 0.000 2.490 71 G HA2 0.495 4.448 3.960 -0.011 0.000 0.308 71 G HA3 0.495 4.448 3.960 -0.011 0.000 0.308 71 G C -2.229 172.544 174.900 -0.212 0.000 1.286 71 G CA -0.778 44.211 45.100 -0.185 0.000 0.825 71 G HN 0.260 nan 8.290 nan 0.000 0.479 72 F N -0.115 119.895 119.950 0.100 0.000 2.507 72 F HA 0.735 5.256 4.527 -0.010 0.000 0.325 72 F C -0.246 175.576 175.800 0.035 0.000 1.116 72 F CA -0.741 57.308 58.000 0.082 0.000 0.930 72 F CB 2.362 41.414 39.000 0.086 0.000 1.146 72 F HN 0.379 nan 8.300 nan 0.000 0.447 73 L N 4.515 125.847 121.223 0.182 0.000 2.446 73 L HA 0.411 4.745 4.340 -0.011 0.000 0.268 73 L C 0.242 177.165 176.870 0.089 0.000 0.975 73 L CA -0.249 54.653 54.840 0.103 0.000 0.848 73 L CB 1.292 43.376 42.059 0.042 0.000 1.225 73 L HN 0.775 nan 8.230 nan 0.000 0.410 74 N N 3.802 122.548 118.700 0.077 0.000 2.725 74 N HA -0.246 4.488 4.740 -0.011 0.000 0.249 74 N C 0.828 176.373 175.510 0.058 0.000 1.103 74 N CA 1.053 54.135 53.050 0.053 0.000 0.707 74 N CB -0.531 37.977 38.487 0.035 0.000 1.043 74 N HN 1.361 nan 8.380 nan 0.000 0.553 75 G N -0.912 107.939 108.800 0.085 0.000 2.561 75 G HA2 -0.221 3.732 3.960 -0.011 0.000 0.203 75 G HA3 -0.221 3.732 3.960 -0.011 0.000 0.203 75 G C -0.168 174.808 174.900 0.127 0.000 1.101 75 G CA 0.078 45.226 45.100 0.080 0.000 0.711 75 G HN 0.332 nan 8.290 nan 0.000 0.511 76 R N 1.290 121.860 120.500 0.117 0.000 2.500 76 R HA 0.761 5.095 4.340 -0.011 0.000 0.277 76 R C 0.219 176.603 176.300 0.140 0.000 1.026 76 R CA 0.260 56.430 56.100 0.117 0.000 1.058 76 R CB 1.286 31.624 30.300 0.063 0.000 1.078 76 R HN 0.730 nan 8.270 nan 0.000 0.509 77 A N 1.433 124.308 122.820 0.091 0.000 2.306 77 A HA 0.620 4.933 4.320 -0.011 0.000 0.314 77 A C -0.044 177.463 177.584 -0.128 0.000 1.164 77 A CA -0.495 51.477 52.037 -0.109 0.000 0.822 77 A CB 0.376 19.209 19.000 -0.278 0.000 1.130 77 A HN 0.908 nan 8.150 nan 0.000 0.496 78 C N -0.229 118.957 119.300 -0.190 0.000 3.340 78 C HA 0.856 5.310 4.460 -0.011 0.000 0.333 78 C C -0.548 174.229 174.990 -0.355 0.000 1.464 78 C CA -0.793 58.094 59.018 -0.219 0.000 1.337 78 C CB 0.834 28.476 27.740 -0.163 0.000 1.740 78 C HN 0.858 nan 8.230 nan 0.000 0.450 79 V N -0.167 119.455 119.914 -0.487 0.000 2.540 79 V HA 0.691 4.804 4.120 -0.011 0.000 0.302 79 V C -0.541 175.262 176.094 -0.484 0.000 1.035 79 V CA -0.422 61.434 62.300 -0.739 0.000 0.873 79 V CB 1.445 32.625 31.823 -1.072 0.000 0.992 79 V HN 0.931 nan 8.190 nan 0.000 0.428 80 M N 4.767 124.144 119.600 -0.371 0.000 2.046 80 M HA 0.520 4.994 4.480 -0.011 0.000 0.309 80 M C -0.566 175.677 176.300 -0.095 0.000 0.935 80 M CA -0.330 54.859 55.300 -0.185 0.000 0.915 80 M CB 1.489 34.007 32.600 -0.137 0.000 1.474 80 M HN 0.796 nan 8.290 nan 0.000 0.415 81 M N 4.071 123.683 119.600 0.021 0.000 2.264 81 M HA 0.180 4.654 4.480 -0.011 0.000 0.340 81 M C -0.428 175.907 176.300 0.059 0.000 1.420 81 M CA 0.118 55.504 55.300 0.144 0.000 1.254 81 M CB 0.299 33.083 32.600 0.307 0.000 1.575 81 M HN 0.579 nan 8.290 nan 0.000 0.452 82 Q N 4.891 124.686 119.800 -0.008 0.000 2.421 82 Q HA 0.468 4.801 4.340 -0.011 0.000 0.242 82 Q C -0.373 175.621 176.000 -0.010 0.000 1.024 82 Q CA 0.026 55.813 55.803 -0.026 0.000 0.891 82 Q CB 0.756 29.456 28.738 -0.064 0.000 1.222 82 Q HN 0.991 nan 8.270 nan 0.000 0.483 83 G N 3.762 112.582 108.800 0.034 0.000 3.292 83 G HA2 -0.216 3.737 3.960 -0.011 0.000 0.636 83 G HA3 -0.216 3.737 3.960 -0.011 0.000 0.636 83 G C -0.447 174.442 174.900 -0.018 0.000 1.069 83 G CA -0.106 45.032 45.100 0.063 0.000 0.890 83 G HN 0.795 nan 8.290 nan 0.000 0.427 84 R N 0.796 121.206 120.500 -0.150 0.000 2.523 84 R HA 0.896 5.229 4.340 -0.011 0.000 0.229 84 R C -0.407 175.537 176.300 -0.594 0.000 1.265 84 R CA -0.714 55.096 56.100 -0.484 0.000 1.081 84 R CB 0.509 30.592 30.300 -0.362 0.000 1.540 84 R HN 0.301 nan 8.270 nan 0.000 0.560 85 F N -0.556 119.204 119.950 -0.317 0.000 2.532 85 F HA 0.451 4.976 4.527 -0.004 0.000 0.321 85 F C -0.316 175.237 175.800 -0.412 0.000 1.089 85 F CA -0.965 56.816 58.000 -0.364 0.000 0.926 85 F CB 1.642 40.232 39.000 -0.683 0.000 1.168 85 F HN 0.477 nan 8.300 nan 0.000 0.459 86 H N 0.667 119.727 119.070 -0.017 0.000 2.855 86 H HA 0.468 5.017 4.556 -0.013 0.000 0.363 86 H C 0.753 176.022 175.328 -0.097 0.000 1.185 86 H CA -1.013 54.929 56.048 -0.175 0.000 1.174 86 H CB 1.252 30.655 29.762 -0.597 0.000 1.857 86 H HN 0.552 nan 8.280 nan 0.000 0.565 87 M N 0.181 119.803 119.600 0.036 0.000 2.099 87 M HA -0.119 4.354 4.480 -0.011 0.000 0.262 87 M C 1.524 177.829 176.300 0.007 0.000 1.067 87 M CA 1.637 56.953 55.300 0.026 0.000 1.124 87 M CB -0.349 32.276 32.600 0.040 0.000 1.353 87 M HN 0.804 nan 8.290 nan 0.000 0.410 88 Y N 0.086 120.418 120.300 0.054 0.000 2.651 88 Y HA -0.097 4.446 4.550 -0.012 0.000 0.293 88 Y C 1.410 177.273 175.900 -0.061 0.000 1.151 88 Y CA 0.830 58.919 58.100 -0.019 0.000 1.362 88 Y CB -1.364 37.073 38.460 -0.039 0.000 0.973 88 Y HN 0.313 nan 8.280 nan 0.000 0.561 89 E N 0.152 120.254 120.200 -0.164 0.000 2.442 89 E HA 0.189 4.533 4.350 -0.011 0.000 0.195 89 E C 1.496 177.791 176.600 -0.510 0.000 1.030 89 E CA 0.470 56.714 56.400 -0.260 0.000 0.869 89 E CB -0.031 29.564 29.700 -0.176 0.000 0.857 89 E HN 0.695 nan 8.360 nan 0.000 0.505 90 G N 0.662 109.226 108.800 -0.394 0.000 2.138 90 G HA2 -0.231 3.722 3.960 -0.011 0.000 0.193 90 G HA3 -0.231 3.722 3.960 -0.011 0.000 0.193 90 G C -0.520 174.109 174.900 -0.451 0.000 0.998 90 G CA -0.457 44.420 45.100 -0.371 0.000 0.668 90 G HN 0.126 nan 8.290 nan 0.000 0.516 91 Y N 1.344 121.504 120.300 -0.234 0.000 2.336 91 Y HA 0.493 5.035 4.550 -0.012 0.000 0.335 91 Y C -1.421 174.226 175.900 -0.422 0.000 1.046 91 Y CA -2.464 55.414 58.100 -0.369 0.000 1.198 91 Y CB 0.736 38.962 38.460 -0.390 0.000 1.182 91 Y HN 0.011 nan 8.280 nan 0.000 0.502 92 P HA -0.071 nan 4.420 nan 0.000 0.269 92 P C 0.654 177.592 177.300 -0.602 0.000 1.217 92 P CA -0.275 62.454 63.100 -0.619 0.000 0.783 92 P CB 0.984 32.006 31.700 -1.129 0.000 0.898 93 L N 1.129 122.157 121.223 -0.326 0.000 2.456 93 L HA -0.042 4.291 4.340 -0.011 0.000 0.224 93 L C 1.657 178.464 176.870 -0.105 0.000 1.148 93 L CA 1.171 55.915 54.840 -0.161 0.000 0.825 93 L CB -1.485 40.550 42.059 -0.040 0.000 0.937 93 L HN 0.616 nan 8.230 nan 0.000 0.450 94 W N -1.915 119.387 121.300 0.004 0.000 3.256 94 W HA 0.130 4.769 4.660 -0.035 0.000 0.269 94 W C 1.471 178.060 176.519 0.116 0.000 1.310 94 W CA -0.343 57.035 57.345 0.056 0.000 1.673 94 W CB -0.582 28.931 29.460 0.088 0.000 1.115 94 W HN 0.122 nan 8.180 nan 0.000 0.686 95 K N 1.193 121.408 120.400 -0.309 0.000 2.214 95 K HA -0.068 4.245 4.320 -0.011 0.000 0.201 95 K C 2.336 178.717 176.600 -0.365 0.000 1.049 95 K CA 1.234 57.316 56.287 -0.341 0.000 0.978 95 K CB -0.264 31.830 32.500 -0.678 0.000 0.842 95 K HN 0.059 nan 8.250 nan 0.000 0.474 96 V N -0.201 119.509 119.914 -0.340 0.000 2.490 96 V HA -0.129 3.984 4.120 -0.011 0.000 0.250 96 V C 1.454 177.489 176.094 -0.098 0.000 1.061 96 V CA 1.936 64.125 62.300 -0.186 0.000 1.064 96 V CB -0.662 31.075 31.823 -0.144 0.000 0.670 96 V HN 0.102 nan 8.190 nan 0.000 0.461 97 T N 0.055 114.541 114.554 -0.114 0.000 3.122 97 T HA 0.236 4.579 4.350 -0.011 0.000 0.250 97 T C 0.952 175.551 174.700 -0.169 0.000 1.067 97 T CA 0.587 62.601 62.100 -0.144 0.000 0.966 97 T CB -0.330 68.475 68.868 -0.105 0.000 1.002 97 T HN 0.650 nan 8.240 nan 0.000 0.542 98 F N 3.361 123.126 119.950 -0.307 0.000 2.186 98 F HA 0.052 4.573 4.527 -0.009 0.000 0.299 98 F C -1.067 174.405 175.800 -0.547 0.000 1.090 98 F CA 0.302 58.071 58.000 -0.386 0.000 1.307 98 F CB -0.733 37.919 39.000 -0.581 0.000 1.019 98 F HN 0.092 nan 8.300 nan 0.000 0.489 99 P HA -0.194 nan 4.420 nan 0.000 0.212 99 P C 2.098 178.698 177.300 -1.166 0.000 1.178 99 P CA 2.110 64.752 63.100 -0.762 0.000 0.915 99 P CB -0.357 31.025 31.700 -0.530 0.000 0.788 100 V N -0.191 119.172 119.914 -0.919 0.000 2.453 100 V HA -0.247 3.866 4.120 -0.011 0.000 0.252 100 V C 2.698 178.493 176.094 -0.499 0.000 1.068 100 V CA 1.951 63.824 62.300 -0.711 0.000 1.070 100 V CB -1.182 30.413 31.823 -0.379 0.000 0.664 100 V HN 0.079 nan 8.190 nan 0.000 0.461 101 R N -0.411 119.724 120.500 -0.608 0.000 2.100 101 R HA -0.028 4.305 4.340 -0.011 0.000 0.220 101 R C 2.330 178.378 176.300 -0.420 0.000 1.091 101 R CA 1.188 56.907 56.100 -0.635 0.000 0.986 101 R CB -0.169 29.413 30.300 -1.197 0.000 0.888 101 R HN 0.553 nan 8.270 nan 0.000 0.444 102 V N -0.494 119.125 119.914 -0.493 0.000 2.427 102 V HA -0.179 3.934 4.120 -0.011 0.000 0.248 102 V C 1.793 177.960 176.094 0.122 0.000 1.051 102 V CA 1.501 63.685 62.300 -0.193 0.000 1.048 102 V CB -0.602 31.110 31.823 -0.185 0.000 0.666 102 V HN 0.064 nan 8.190 nan 0.000 0.456 103 F N 2.078 122.001 119.950 -0.044 0.000 2.065 103 F HA -0.126 4.396 4.527 -0.008 0.000 0.298 103 F C 2.577 178.391 175.800 0.023 0.000 1.112 103 F CA 2.117 60.123 58.000 0.009 0.000 1.212 103 F CB -1.823 37.170 39.000 -0.011 0.000 0.975 103 F HN 0.540 nan 8.300 nan 0.000 0.476 104 H N -0.347 118.815 119.070 0.153 0.000 2.457 104 H HA -0.121 4.428 4.556 -0.011 0.000 0.297 104 H C 1.782 177.170 175.328 0.100 0.000 1.092 104 H CA 1.446 57.552 56.048 0.097 0.000 1.309 104 H CB -0.120 29.677 29.762 0.058 0.000 1.382 104 H HN 0.044 nan 8.280 nan 0.000 0.535 105 L N -0.212 120.980 121.223 -0.052 0.000 2.509 105 L HA 0.024 4.357 4.340 -0.011 0.000 0.222 105 L C 1.709 178.563 176.870 -0.026 0.000 1.123 105 L CA 0.594 55.378 54.840 -0.094 0.000 0.856 105 L CB -0.661 41.405 42.059 0.011 0.000 0.985 105 L HN 0.362 nan 8.230 nan 0.000 0.456 106 L N -0.639 120.610 121.223 0.042 0.000 2.209 106 L HA 0.164 4.497 4.340 -0.011 0.000 0.207 106 L C 1.753 178.647 176.870 0.039 0.000 1.094 106 L CA 1.572 56.464 54.840 0.087 0.000 0.790 106 L CB -0.174 41.984 42.059 0.165 0.000 0.932 106 L HN 0.382 nan 8.230 nan 0.000 0.447 107 G N -2.436 106.363 108.800 -0.002 0.000 2.901 107 G HA2 -0.188 3.765 3.960 -0.011 0.000 0.194 107 G HA3 -0.188 3.765 3.960 -0.011 0.000 0.194 107 G C 0.187 175.089 174.900 0.003 0.000 1.020 107 G CA -0.143 44.950 45.100 -0.012 0.000 0.787 107 G HN -0.019 nan 8.290 nan 0.000 0.477 108 V N 2.567 122.490 119.914 0.016 0.000 2.877 108 V HA 0.208 4.321 4.120 -0.011 0.000 0.294 108 V C 1.094 177.217 176.094 0.050 0.000 1.280 108 V CA 2.164 64.473 62.300 0.015 0.000 1.372 108 V CB 0.728 32.558 31.823 0.012 0.000 0.867 108 V HN 0.799 nan 8.190 nan 0.000 0.513 109 D N 0.247 120.673 120.400 0.043 0.000 2.556 109 D HA 0.231 4.864 4.640 -0.011 0.000 0.237 109 D C -0.011 176.324 176.300 0.058 0.000 1.296 109 D CA -0.118 53.916 54.000 0.058 0.000 0.807 109 D CB 0.603 41.430 40.800 0.045 0.000 1.084 109 D HN 0.540 nan 8.370 nan 0.000 0.510 110 T N 0.651 115.238 114.554 0.055 0.000 2.932 110 T HA 0.443 4.786 4.350 -0.011 0.000 0.318 110 T C -1.820 172.916 174.700 0.059 0.000 1.265 110 T CA -0.764 61.380 62.100 0.072 0.000 1.036 110 T CB 2.310 71.231 68.868 0.088 0.000 1.209 110 T HN 0.064 nan 8.240 nan 0.000 0.484 111 L N 3.610 124.874 121.223 0.068 0.000 2.518 111 L HA 0.684 5.018 4.340 -0.011 0.000 0.262 111 L C -1.058 175.791 176.870 -0.036 0.000 0.982 111 L CA -0.699 54.163 54.840 0.037 0.000 0.873 111 L CB 1.040 43.133 42.059 0.056 0.000 1.198 111 L HN 0.630 nan 8.230 nan 0.000 0.427 112 V N 6.499 126.348 119.914 -0.108 0.000 2.370 112 V HA 0.612 4.726 4.120 -0.011 0.000 0.279 112 V C -1.248 174.711 176.094 -0.225 0.000 1.029 112 V CA -0.269 61.828 62.300 -0.337 0.000 0.870 112 V CB 1.901 33.500 31.823 -0.373 0.000 0.984 112 V HN 0.554 nan 8.190 nan 0.000 0.451 113 V N 7.555 127.310 119.914 -0.266 0.000 2.407 113 V HA 0.735 4.848 4.120 -0.011 0.000 0.291 113 V C 0.228 176.234 176.094 -0.146 0.000 1.018 113 V CA 0.532 62.742 62.300 -0.150 0.000 0.842 113 V CB 1.970 33.723 31.823 -0.116 0.000 0.996 113 V HN 1.212 nan 8.190 nan 0.000 0.426 114 T N 3.627 118.149 114.554 -0.054 0.000 2.881 114 T HA 0.763 5.106 4.350 -0.011 0.000 0.278 114 T C -0.404 174.296 174.700 0.001 0.000 0.982 114 T CA -0.413 61.698 62.100 0.018 0.000 0.989 114 T CB 1.481 70.404 68.868 0.090 0.000 1.058 114 T HN 1.425 nan 8.240 nan 0.000 0.529 115 N N -1.557 117.169 118.700 0.043 0.000 4.091 115 N HA 0.386 5.120 4.740 -0.011 0.000 0.196 115 N C -1.441 174.147 175.510 0.130 0.000 1.048 115 N CA -0.590 52.505 53.050 0.075 0.000 1.120 115 N CB 0.633 39.137 38.487 0.028 0.000 1.637 115 N HN 0.978 nan 8.380 nan 0.000 0.727 116 A N 1.125 124.038 122.820 0.156 0.000 2.376 116 A HA 0.759 5.072 4.320 -0.011 0.000 0.298 116 A C 0.350 178.046 177.584 0.186 0.000 1.271 116 A CA 0.230 52.363 52.037 0.160 0.000 0.926 116 A CB -0.796 18.296 19.000 0.153 0.000 1.141 116 A HN 1.085 nan 8.150 nan 0.000 0.539 117 A N 2.420 125.355 122.820 0.192 0.000 2.313 117 A HA 0.799 5.113 4.320 -0.011 0.000 0.323 117 A C 1.246 178.909 177.584 0.132 0.000 1.133 117 A CA -0.081 52.069 52.037 0.188 0.000 0.847 117 A CB 0.388 19.566 19.000 0.296 0.000 1.308 117 A HN 1.348 nan 8.150 nan 0.000 0.475 118 G N 0.139 108.973 108.800 0.056 0.000 2.981 118 G HA2 0.382 4.335 3.960 -0.011 0.000 0.199 118 G HA3 0.382 4.335 3.960 -0.011 0.000 0.199 118 G C 0.979 175.911 174.900 0.053 0.000 1.434 118 G CA 1.096 46.206 45.100 0.017 0.000 0.800 118 G HN 2.491 nan 8.290 nan 0.000 0.702 119 G N -2.034 106.755 108.800 -0.018 0.000 2.949 119 G HA2 0.117 4.070 3.960 -0.011 0.000 0.658 119 G HA3 0.117 4.070 3.960 -0.011 0.000 0.658 119 G C 0.031 174.810 174.900 -0.201 0.000 1.194 119 G CA -0.084 44.956 45.100 -0.101 0.000 1.204 119 G HN 0.683 nan 8.290 nan 0.000 0.524 120 L N 1.292 122.313 121.223 -0.337 0.000 2.766 120 L HA 0.331 4.664 4.340 -0.011 0.000 0.242 120 L C 1.128 177.826 176.870 -0.286 0.000 1.136 120 L CA -0.288 54.404 54.840 -0.247 0.000 0.933 120 L CB 0.343 42.279 42.059 -0.205 0.000 1.241 120 L HN 0.510 nan 8.230 nan 0.000 0.522 121 N N 0.712 119.120 118.700 -0.487 0.000 2.421 121 N HA 0.218 4.951 4.740 -0.011 0.000 0.285 121 N C -1.804 173.584 175.510 -0.205 0.000 1.027 121 N CA -1.326 51.482 53.050 -0.403 0.000 0.918 121 N CB 2.200 40.262 38.487 -0.709 0.000 1.152 121 N HN -0.170 nan 8.380 nan 0.000 0.485 122 P HA -0.057 nan 4.420 nan 0.000 0.223 122 P C 1.017 178.347 177.300 0.050 0.000 1.151 122 P CA 0.769 63.864 63.100 -0.009 0.000 0.787 122 P CB 0.550 32.250 31.700 -0.000 0.000 0.788 123 K N -0.779 119.676 120.400 0.091 0.000 2.167 123 K HA 0.049 4.362 4.320 -0.011 0.000 0.203 123 K C 0.548 177.291 176.600 0.238 0.000 1.052 123 K CA 0.118 56.495 56.287 0.150 0.000 0.956 123 K CB -0.697 31.900 32.500 0.161 0.000 0.735 123 K HN 0.072 nan 8.250 nan 0.000 0.451 124 F N 2.456 122.404 119.950 -0.003 0.000 2.529 124 F HA 0.044 4.564 4.527 -0.011 0.000 0.365 124 F C 0.825 176.624 175.800 -0.000 0.000 1.102 124 F CA -0.227 57.769 58.000 -0.006 0.000 1.271 124 F CB 0.315 39.312 39.000 -0.005 0.000 1.120 124 F HN -0.153 nan 8.300 nan 0.000 0.579 125 E N 2.050 122.342 120.200 0.153 0.000 2.187 125 E HA 0.243 4.587 4.350 -0.011 0.000 0.268 125 E C -0.503 176.146 176.600 0.081 0.000 0.896 125 E CA -0.967 55.490 56.400 0.096 0.000 0.766 125 E CB 2.326 32.059 29.700 0.055 0.000 1.142 125 E HN 0.283 nan 8.360 nan 0.000 0.408 126 V N 2.383 122.347 119.914 0.083 0.000 2.877 126 V HA -0.013 4.100 4.120 -0.011 0.000 0.294 126 V C 1.544 177.665 176.094 0.045 0.000 1.280 126 V CA 2.670 65.013 62.300 0.071 0.000 1.372 126 V CB 0.281 32.138 31.823 0.057 0.000 0.867 126 V HN 1.053 nan 8.190 nan 0.000 0.513 127 G N 3.406 112.229 108.800 0.038 0.000 2.279 127 G HA2 -0.198 3.756 3.960 -0.011 0.000 0.223 127 G HA3 -0.198 3.756 3.960 -0.011 0.000 0.223 127 G C 0.291 175.182 174.900 -0.016 0.000 1.015 127 G CA 0.228 45.339 45.100 0.018 0.000 0.621 127 G HN 0.717 nan 8.290 nan 0.000 0.506 128 D N 0.334 120.706 120.400 -0.047 0.000 2.126 128 D HA 0.350 4.983 4.640 -0.011 0.000 0.240 128 D C 0.898 177.086 176.300 -0.186 0.000 1.316 128 D CA 0.735 54.644 54.000 -0.152 0.000 0.945 128 D CB 0.139 40.781 40.800 -0.264 0.000 1.301 128 D HN 0.347 nan 8.370 nan 0.000 0.537 129 I N 1.015 121.389 120.570 -0.327 0.000 2.627 129 I HA 0.148 4.312 4.170 -0.011 0.000 0.288 129 I C -0.577 175.313 176.117 -0.379 0.000 1.202 129 I CA -0.332 60.777 61.300 -0.318 0.000 1.050 129 I CB 1.862 39.584 38.000 -0.462 0.000 1.264 129 I HN 0.236 nan 8.210 nan 0.000 0.429 130 M N 6.814 126.289 119.600 -0.209 0.000 2.167 130 M HA 0.379 4.852 4.480 -0.011 0.000 0.333 130 M C -1.336 174.974 176.300 0.016 0.000 1.030 130 M CA -0.773 54.429 55.300 -0.164 0.000 0.963 130 M CB 1.869 34.442 32.600 -0.045 0.000 1.589 130 M HN 0.445 nan 8.290 nan 0.000 0.431 131 L N 7.683 128.918 121.223 0.019 0.000 2.462 131 L HA 0.261 4.594 4.340 -0.011 0.000 0.283 131 L C -0.484 176.374 176.870 -0.020 0.000 1.166 131 L CA 0.056 54.965 54.840 0.114 0.000 0.964 131 L CB -0.356 41.773 42.059 0.118 0.000 1.294 131 L HN 0.741 nan 8.230 nan 0.000 0.449 132 I N 4.613 125.106 120.570 -0.129 0.000 2.752 132 I HA -0.128 4.035 4.170 -0.011 0.000 0.286 132 I C 1.422 177.276 176.117 -0.438 0.000 1.180 132 I CA 0.399 61.508 61.300 -0.318 0.000 1.404 132 I CB 0.043 37.707 38.000 -0.561 0.000 1.389 132 I HN 0.634 nan 8.210 nan 0.000 0.549 133 R N 3.386 123.695 120.500 -0.319 0.000 2.195 133 R HA 0.144 4.477 4.340 -0.011 0.000 0.197 133 R C 0.011 176.168 176.300 -0.239 0.000 0.990 133 R CA 0.526 56.509 56.100 -0.196 0.000 1.048 133 R CB 0.531 30.797 30.300 -0.056 0.000 0.997 133 R HN 0.766 nan 8.270 nan 0.000 0.502 134 D N -1.223 118.994 120.400 -0.304 0.000 2.692 134 D HA 0.181 4.814 4.640 -0.011 0.000 0.290 134 D C -1.682 174.603 176.300 -0.024 0.000 1.281 134 D CA -0.469 53.447 54.000 -0.140 0.000 0.804 134 D CB 1.420 42.219 40.800 -0.002 0.000 1.331 134 D HN 0.332 nan 8.370 nan 0.000 0.432 135 H N -1.114 118.049 119.070 0.155 0.000 2.928 135 H HA 0.698 5.248 4.556 -0.010 0.000 0.371 135 H C -0.923 174.471 175.328 0.110 0.000 1.186 135 H CA -1.002 55.157 56.048 0.184 0.000 1.134 135 H CB 1.622 31.558 29.762 0.291 0.000 1.824 135 H HN 0.202 nan 8.280 nan 0.000 0.554 136 I N 2.506 123.218 120.570 0.237 0.000 2.448 136 I HA 0.133 4.297 4.170 -0.011 0.000 0.281 136 I C -0.357 175.670 176.117 -0.151 0.000 1.027 136 I CA -0.423 60.896 61.300 0.032 0.000 1.111 136 I CB 1.455 39.448 38.000 -0.011 0.000 1.236 136 I HN 0.608 nan 8.210 nan 0.000 0.452 137 N N 7.017 125.536 118.700 -0.301 0.000 2.500 137 N HA 0.294 5.027 4.740 -0.011 0.000 0.236 137 N C 0.665 175.796 175.510 -0.631 0.000 1.022 137 N CA -0.376 52.441 53.050 -0.388 0.000 0.935 137 N CB 1.089 39.348 38.487 -0.381 0.000 1.147 137 N HN 0.655 nan 8.380 nan 0.000 0.512 138 L N 4.128 125.074 121.223 -0.463 0.000 2.095 138 L HA 0.045 4.378 4.340 -0.011 0.000 0.204 138 L C -0.681 176.056 176.870 -0.221 0.000 1.080 138 L CA 0.732 55.315 54.840 -0.428 0.000 0.759 138 L CB -1.142 40.797 42.059 -0.202 0.000 0.914 138 L HN 0.483 nan 8.230 nan 0.000 0.439 139 P HA -0.081 nan 4.420 nan 0.000 0.236 139 P C 1.212 178.489 177.300 -0.039 0.000 1.172 139 P CA 1.217 64.279 63.100 -0.063 0.000 0.759 139 P CB -0.144 31.523 31.700 -0.055 0.000 0.843 140 G N -1.969 106.783 108.800 -0.081 0.000 2.762 140 G HA2 -0.081 3.872 3.960 -0.011 0.000 0.209 140 G HA3 -0.081 3.872 3.960 -0.011 0.000 0.209 140 G C 0.999 176.015 174.900 0.193 0.000 1.134 140 G CA -0.069 45.036 45.100 0.009 0.000 0.781 140 G HN 0.060 nan 8.290 nan 0.000 0.528 141 F N 2.137 122.093 119.950 0.010 0.000 2.325 141 F HA 0.094 4.613 4.527 -0.012 0.000 0.299 141 F C 2.491 178.300 175.800 0.014 0.000 1.090 141 F CA 0.480 58.489 58.000 0.016 0.000 1.392 141 F CB -0.197 38.812 39.000 0.015 0.000 1.053 141 F HN 0.086 nan 8.300 nan 0.000 0.521 142 S N -1.555 114.263 115.700 0.197 0.000 2.503 142 S HA 0.365 4.828 4.470 -0.011 0.000 0.215 142 S C 1.860 176.506 174.600 0.076 0.000 1.003 142 S CA 0.657 58.923 58.200 0.110 0.000 0.910 142 S CB 0.659 63.907 63.200 0.079 0.000 0.790 142 S HN 0.483 nan 8.310 nan 0.000 0.514 143 G N 1.046 109.892 108.800 0.076 0.000 2.421 143 G HA2 -0.172 3.781 3.960 -0.011 0.000 0.188 143 G HA3 -0.172 3.781 3.960 -0.011 0.000 0.188 143 G C 0.077 175.003 174.900 0.043 0.000 1.001 143 G CA -0.509 44.625 45.100 0.056 0.000 0.693 143 G HN 0.321 nan 8.290 nan 0.000 0.479 144 Q N 1.640 121.461 119.800 0.036 0.000 2.664 144 Q HA 0.516 4.849 4.340 -0.011 0.000 0.223 144 Q C -0.220 175.784 176.000 0.007 0.000 1.298 144 Q CA -0.099 55.716 55.803 0.021 0.000 0.965 144 Q CB -0.191 28.552 28.738 0.008 0.000 1.510 144 Q HN 0.448 nan 8.270 nan 0.000 0.567 145 N N 2.764 121.472 118.700 0.013 0.000 2.260 145 N HA 0.385 5.118 4.740 -0.011 0.000 0.293 145 N C -2.444 173.065 175.510 -0.001 0.000 1.058 145 N CA -2.050 50.996 53.050 -0.007 0.000 0.824 145 N CB 1.979 40.464 38.487 -0.002 0.000 1.551 145 N HN 0.101 nan 8.380 nan 0.000 0.475 146 P HA 0.038 nan 4.420 nan 0.000 0.234 146 P C 0.828 178.109 177.300 -0.032 0.000 1.167 146 P CA 0.455 63.556 63.100 0.002 0.000 0.763 146 P CB 0.459 32.133 31.700 -0.043 0.000 0.835 147 L N -1.181 119.988 121.223 -0.090 0.000 2.693 147 L HA 0.181 4.514 4.340 -0.011 0.000 0.235 147 L C 1.088 177.899 176.870 -0.098 0.000 1.127 147 L CA -0.180 54.564 54.840 -0.161 0.000 0.914 147 L CB -1.046 40.851 42.059 -0.271 0.000 1.193 147 L HN -0.069 nan 8.230 nan 0.000 0.502 148 R N 0.954 121.429 120.500 -0.041 0.000 2.413 148 R HA 0.483 4.816 4.340 -0.011 0.000 0.333 148 R C 0.173 176.462 176.300 -0.018 0.000 1.074 148 R CA 0.835 56.923 56.100 -0.021 0.000 0.982 148 R CB -0.442 29.866 30.300 0.013 0.000 0.981 148 R HN 0.186 nan 8.270 nan 0.000 0.452 149 G N 3.239 112.015 108.800 -0.039 0.000 2.356 149 G HA2 0.140 4.094 3.960 -0.011 0.000 0.288 149 G HA3 0.140 4.094 3.960 -0.011 0.000 0.288 149 G C -2.826 172.049 174.900 -0.041 0.000 1.302 149 G CA -0.877 44.200 45.100 -0.038 0.000 0.887 149 G HN 0.469 nan 8.290 nan 0.000 0.521 150 P HA 0.303 nan 4.420 nan 0.000 0.271 150 P C -0.456 176.845 177.300 0.001 0.000 1.238 150 P CA -0.157 62.932 63.100 -0.017 0.000 0.794 150 P CB 0.445 32.139 31.700 -0.009 0.000 0.959 151 N N -0.677 118.033 118.700 0.017 0.000 2.258 151 N HA 0.149 4.882 4.740 -0.011 0.000 0.299 151 N C -1.243 174.331 175.510 0.106 0.000 1.047 151 N CA -0.616 52.473 53.050 0.066 0.000 0.814 151 N CB 1.153 39.654 38.487 0.023 0.000 1.413 151 N HN 0.092 nan 8.380 nan 0.000 0.478 152 D N 2.323 122.848 120.400 0.209 0.000 2.468 152 D HA 0.085 4.718 4.640 -0.011 0.000 0.218 152 D C 0.096 176.467 176.300 0.118 0.000 1.155 152 D CA 0.077 54.199 54.000 0.203 0.000 0.924 152 D CB 0.854 41.931 40.800 0.462 0.000 1.029 152 D HN 0.638 nan 8.370 nan 0.000 0.515 153 E N 0.785 120.996 120.200 0.019 0.000 2.492 153 E HA -0.167 4.176 4.350 -0.011 0.000 0.204 153 E C 1.451 177.995 176.600 -0.094 0.000 1.073 153 E CA 0.757 57.143 56.400 -0.024 0.000 0.887 153 E CB 0.222 29.904 29.700 -0.031 0.000 0.813 153 E HN 0.300 nan 8.360 nan 0.000 0.562 154 R N -1.295 119.095 120.500 -0.183 0.000 2.200 154 R HA 0.021 4.354 4.340 -0.011 0.000 0.208 154 R C 1.083 177.204 176.300 -0.298 0.000 1.033 154 R CA 0.642 56.544 56.100 -0.331 0.000 1.000 154 R CB 0.127 30.016 30.300 -0.685 0.000 0.906 154 R HN 0.144 nan 8.270 nan 0.000 0.462 155 F N -0.787 119.122 119.950 -0.069 0.000 2.222 155 F HA 0.352 4.872 4.527 -0.012 0.000 0.285 155 F C 1.408 176.940 175.800 -0.447 0.000 1.068 155 F CA 0.883 58.754 58.000 -0.214 0.000 1.265 155 F CB -0.156 38.736 39.000 -0.179 0.000 1.087 155 F HN 0.022 nan 8.300 nan 0.000 0.511 156 G N -1.345 107.248 108.800 -0.345 0.000 2.548 156 G HA2 0.317 4.270 3.960 -0.011 0.000 0.301 156 G HA3 0.317 4.270 3.960 -0.011 0.000 0.301 156 G C -1.652 173.142 174.900 -0.177 0.000 1.349 156 G CA -0.785 44.011 45.100 -0.507 0.000 0.792 156 G HN -0.175 nan 8.290 nan 0.000 0.481 157 D N -0.650 119.720 120.400 -0.050 0.000 2.349 157 D HA 0.188 4.821 4.640 -0.011 0.000 0.239 157 D C 1.293 177.672 176.300 0.133 0.000 1.315 157 D CA -0.380 53.662 54.000 0.070 0.000 0.937 157 D CB 0.934 41.792 40.800 0.097 0.000 1.133 157 D HN 0.281 nan 8.370 nan 0.000 0.489 158 R N -0.372 120.142 120.500 0.024 0.000 2.128 158 R HA 0.063 4.396 4.340 -0.011 0.000 0.211 158 R C 0.144 176.177 176.300 -0.445 0.000 1.067 158 R CA 0.460 56.408 56.100 -0.253 0.000 1.010 158 R CB 0.068 30.085 30.300 -0.471 0.000 0.922 158 R HN 0.303 nan 8.270 nan 0.000 0.457 159 F N 2.695 122.689 119.950 0.073 0.000 2.438 159 F HA 0.377 4.899 4.527 -0.009 0.000 0.315 159 F C -1.932 173.907 175.800 0.065 0.000 1.258 159 F CA -2.294 55.739 58.000 0.055 0.000 1.180 159 F CB 0.704 39.729 39.000 0.041 0.000 1.412 159 F HN -0.139 nan 8.300 nan 0.000 0.544 160 P HA 0.268 nan 4.420 nan 0.000 0.271 160 P C -0.284 177.096 177.300 0.134 0.000 1.216 160 P CA -0.131 63.065 63.100 0.160 0.000 0.771 160 P CB 1.034 32.835 31.700 0.169 0.000 0.864 161 A N 3.565 126.449 122.820 0.107 0.000 2.327 161 A HA 0.440 4.753 4.320 -0.011 0.000 0.283 161 A C 0.873 178.495 177.584 0.064 0.000 1.127 161 A CA -0.377 51.712 52.037 0.086 0.000 0.810 161 A CB 0.170 19.210 19.000 0.067 0.000 1.066 161 A HN 0.509 nan 8.150 nan 0.000 0.492 162 M N 1.771 121.410 119.600 0.065 0.000 2.313 162 M HA 0.045 4.519 4.480 -0.011 0.000 0.273 162 M C 1.543 177.846 176.300 0.004 0.000 1.049 162 M CA 0.377 55.697 55.300 0.033 0.000 1.004 162 M CB -0.653 32.002 32.600 0.092 0.000 1.461 162 M HN 0.773 nan 8.290 nan 0.000 0.514 163 S N 2.303 118.021 115.700 0.030 0.000 2.400 163 S HA -0.175 4.289 4.470 -0.011 0.000 0.234 163 S C 0.893 175.503 174.600 0.018 0.000 1.049 163 S CA 2.109 60.327 58.200 0.030 0.000 1.039 163 S CB -0.509 62.711 63.200 0.034 0.000 0.856 163 S HN 0.640 nan 8.310 nan 0.000 0.465 164 D N 0.163 120.567 120.400 0.006 0.000 2.772 164 D HA 0.631 5.264 4.640 -0.011 0.000 0.272 164 D C 0.952 177.235 176.300 -0.029 0.000 1.314 164 D CA 0.291 54.295 54.000 0.007 0.000 0.835 164 D CB -0.288 40.516 40.800 0.008 0.000 1.080 164 D HN 0.177 nan 8.370 nan 0.000 0.482 165 A N 0.355 123.125 122.820 -0.083 0.000 1.870 165 A HA -0.237 4.076 4.320 -0.011 0.000 0.219 165 A C 0.297 177.681 177.584 -0.334 0.000 1.286 165 A CA 1.102 52.967 52.037 -0.286 0.000 0.682 165 A CB -1.268 17.411 19.000 -0.535 0.000 0.844 165 A HN 0.419 nan 8.150 nan 0.000 0.460 166 Y N 0.820 121.094 120.300 -0.044 0.000 2.404 166 Y HA 0.397 4.940 4.550 -0.011 0.000 0.344 166 Y C 0.369 176.275 175.900 0.010 0.000 0.995 166 Y CA -0.924 57.179 58.100 0.005 0.000 1.201 166 Y CB -0.081 38.377 38.460 -0.003 0.000 1.151 166 Y HN 0.370 nan 8.280 nan 0.000 0.517 167 D N 1.750 122.219 120.400 0.115 0.000 2.474 167 D HA -0.036 4.598 4.640 -0.011 0.000 0.232 167 D C 1.042 177.345 176.300 0.004 0.000 1.177 167 D CA 0.656 54.672 54.000 0.027 0.000 0.876 167 D CB 0.840 41.621 40.800 -0.032 0.000 1.208 167 D HN 0.569 nan 8.370 nan 0.000 0.464 168 R N 0.089 120.579 120.500 -0.016 0.000 2.055 168 R HA -0.039 4.294 4.340 -0.011 0.000 0.221 168 R C 2.346 178.617 176.300 -0.049 0.000 1.154 168 R CA 1.308 57.398 56.100 -0.016 0.000 0.975 168 R CB -0.398 29.900 30.300 -0.003 0.000 0.869 168 R HN 0.697 nan 8.270 nan 0.000 0.437 169 T N -0.493 114.023 114.554 -0.064 0.000 2.674 169 T HA -0.192 4.151 4.350 -0.011 0.000 0.265 169 T C 1.854 176.472 174.700 -0.137 0.000 1.039 169 T CA 1.261 63.317 62.100 -0.073 0.000 1.150 169 T CB -0.221 68.611 68.868 -0.061 0.000 0.864 169 T HN -0.036 nan 8.240 nan 0.000 0.427 170 M N 1.154 120.607 119.600 -0.245 0.000 2.260 170 M HA 0.044 4.517 4.480 -0.011 0.000 0.261 170 M C 2.298 178.300 176.300 -0.498 0.000 1.066 170 M CA 1.315 56.309 55.300 -0.509 0.000 1.082 170 M CB -0.531 31.524 32.600 -0.907 0.000 1.388 170 M HN 0.229 nan 8.290 nan 0.000 0.419 171 R N -1.481 118.862 120.500 -0.262 0.000 2.210 171 R HA 0.029 4.362 4.340 -0.011 0.000 0.203 171 R C 1.947 178.258 176.300 0.019 0.000 1.010 171 R CA 0.643 56.703 56.100 -0.068 0.000 1.008 171 R CB 0.037 30.337 30.300 0.001 0.000 0.923 171 R HN 0.564 nan 8.270 nan 0.000 0.469 172 Q N -0.071 119.723 119.800 -0.009 0.000 2.123 172 Q HA 0.032 4.366 4.340 -0.011 0.000 0.196 172 Q C 1.942 177.972 176.000 0.050 0.000 0.958 172 Q CA 0.561 56.380 55.803 0.027 0.000 0.841 172 Q CB 0.138 28.882 28.738 0.011 0.000 0.915 172 Q HN 0.161 nan 8.270 nan 0.000 0.455 173 R N 0.575 121.081 120.500 0.010 0.000 2.120 173 R HA -0.055 4.278 4.340 -0.011 0.000 0.234 173 R C 2.034 178.399 176.300 0.108 0.000 1.123 173 R CA 1.226 57.342 56.100 0.026 0.000 0.975 173 R CB -0.276 30.000 30.300 -0.040 0.000 0.866 173 R HN 0.199 nan 8.270 nan 0.000 0.446 174 A N 0.973 123.886 122.820 0.155 0.000 1.898 174 A HA -0.065 4.248 4.320 -0.011 0.000 0.214 174 A C 2.090 179.952 177.584 0.463 0.000 1.183 174 A CA 0.507 52.788 52.037 0.407 0.000 0.622 174 A CB -0.285 19.085 19.000 0.616 0.000 0.824 174 A HN 0.078 nan 8.150 nan 0.000 0.444 175 L N 0.607 121.999 121.223 0.282 0.000 2.042 175 L HA -0.154 4.179 4.340 -0.011 0.000 0.210 175 L C 2.716 179.720 176.870 0.225 0.000 1.076 175 L CA 2.318 57.282 54.840 0.207 0.000 0.749 175 L CB -1.005 41.128 42.059 0.122 0.000 0.893 175 L HN 0.396 nan 8.230 nan 0.000 0.432 176 S N -1.446 114.368 115.700 0.190 0.000 2.344 176 S HA -0.193 4.270 4.470 -0.011 0.000 0.217 176 S C 1.846 176.567 174.600 0.201 0.000 1.033 176 S CA 1.722 60.016 58.200 0.157 0.000 1.017 176 S CB -0.781 62.484 63.200 0.109 0.000 0.941 176 S HN 0.477 nan 8.310 nan 0.000 0.430 177 T N 1.593 116.293 114.554 0.244 0.000 2.653 177 T HA -0.243 4.100 4.350 -0.011 0.000 0.267 177 T C 1.272 176.161 174.700 0.314 0.000 1.037 177 T CA 1.594 63.858 62.100 0.273 0.000 1.159 177 T CB -0.570 68.513 68.868 0.360 0.000 0.859 177 T HN 0.528 nan 8.240 nan 0.000 0.449 178 W N 2.156 123.572 121.300 0.194 0.000 2.318 178 W HA -0.216 4.437 4.660 -0.011 0.000 0.313 178 W C 2.121 178.645 176.519 0.008 0.000 1.221 178 W CA 1.336 58.695 57.345 0.023 0.000 1.266 178 W CB -0.147 29.242 29.460 -0.119 0.000 1.150 178 W HN 0.181 nan 8.180 nan 0.000 0.496 179 K N 0.270 120.756 120.400 0.143 0.000 1.991 179 K HA -0.270 4.043 4.320 -0.011 0.000 0.212 179 K C 1.799 178.374 176.600 -0.041 0.000 1.049 179 K CA 1.599 57.907 56.287 0.034 0.000 0.932 179 K CB -1.269 31.275 32.500 0.073 0.000 0.717 179 K HN 0.329 nan 8.250 nan 0.000 0.441 180 Q N -0.112 119.691 119.800 0.005 0.000 2.522 180 Q HA -0.095 4.238 4.340 -0.011 0.000 0.216 180 Q C 1.195 177.166 176.000 -0.048 0.000 0.986 180 Q CA 1.013 56.814 55.803 -0.004 0.000 0.901 180 Q CB -0.010 28.752 28.738 0.039 0.000 0.954 180 Q HN 0.283 nan 8.270 nan 0.000 0.502 181 M N -1.898 117.629 119.600 -0.122 0.000 2.313 181 M HA 0.212 4.685 4.480 -0.011 0.000 0.273 181 M C 0.489 176.669 176.300 -0.201 0.000 1.049 181 M CA 0.303 55.504 55.300 -0.164 0.000 1.004 181 M CB 1.480 33.936 32.600 -0.239 0.000 1.461 181 M HN 0.117 nan 8.290 nan 0.000 0.514 182 G N 2.674 111.361 108.800 -0.189 0.000 2.342 182 G HA2 -0.229 3.724 3.960 -0.011 0.000 0.267 182 G HA3 -0.229 3.724 3.960 -0.011 0.000 0.267 182 G C -0.619 174.138 174.900 -0.238 0.000 0.922 182 G CA 0.122 45.122 45.100 -0.166 0.000 1.342 182 G HN 0.467 nan 8.290 nan 0.000 0.430 183 E N 0.838 120.832 120.200 -0.342 0.000 2.199 183 E HA 0.473 4.816 4.350 -0.011 0.000 0.265 183 E C 1.189 177.678 176.600 -0.185 0.000 0.882 183 E CA -0.774 55.375 56.400 -0.419 0.000 0.759 183 E CB 1.045 30.125 29.700 -1.033 0.000 1.148 183 E HN 0.240 nan 8.360 nan 0.000 0.412 184 Q N 2.552 122.291 119.800 -0.102 0.000 1.978 184 Q HA -0.184 4.149 4.340 -0.011 0.000 0.211 184 Q C 0.183 176.213 176.000 0.049 0.000 1.013 184 Q CA 1.655 57.448 55.803 -0.017 0.000 0.869 184 Q CB 0.081 28.812 28.738 -0.011 0.000 0.953 184 Q HN 0.335 nan 8.270 nan 0.000 0.415 185 R N 1.335 121.903 120.500 0.113 0.000 2.457 185 R HA 0.207 4.540 4.340 -0.011 0.000 0.284 185 R C -0.713 175.782 176.300 0.325 0.000 1.024 185 R CA -0.238 55.952 56.100 0.149 0.000 1.025 185 R CB 0.990 31.357 30.300 0.111 0.000 1.063 185 R HN 0.173 nan 8.270 nan 0.000 0.493 186 E N 1.491 121.789 120.200 0.163 0.000 2.266 186 E HA 0.163 4.506 4.350 -0.011 0.000 0.277 186 E C -0.743 175.657 176.600 -0.334 0.000 1.018 186 E CA -0.493 55.971 56.400 0.107 0.000 0.840 186 E CB 0.788 30.507 29.700 0.031 0.000 1.082 186 E HN 0.467 nan 8.360 nan 0.000 0.395 187 L N 4.688 125.325 121.223 -0.977 0.000 2.369 187 L HA 0.196 4.529 4.340 -0.011 0.000 0.279 187 L C 0.011 176.545 176.870 -0.560 0.000 1.108 187 L CA -0.448 53.694 54.840 -1.164 0.000 0.852 187 L CB 0.299 41.138 42.059 -2.033 0.000 1.169 187 L HN 0.545 nan 8.230 nan 0.000 0.452 188 Q N 4.138 123.657 119.800 -0.468 0.000 2.527 188 Q HA 0.361 4.694 4.340 -0.011 0.000 0.189 188 Q C -0.719 175.163 176.000 -0.197 0.000 1.116 188 Q CA -0.272 55.340 55.803 -0.319 0.000 1.169 188 Q CB 0.631 29.078 28.738 -0.486 0.000 1.211 188 Q HN 0.699 nan 8.270 nan 0.000 0.649 189 E N -1.805 118.341 120.200 -0.090 0.000 2.363 189 E HA 0.599 4.942 4.350 -0.011 0.000 0.281 189 E C -1.235 175.415 176.600 0.084 0.000 0.953 189 E CA -0.386 56.013 56.400 -0.002 0.000 0.778 189 E CB 2.215 31.919 29.700 0.007 0.000 1.220 189 E HN 0.742 nan 8.360 nan 0.000 0.431 190 G N 0.303 109.161 108.800 0.097 0.000 2.428 190 G HA2 0.442 4.395 3.960 -0.011 0.000 0.304 190 G HA3 0.442 4.395 3.960 -0.011 0.000 0.304 190 G C -1.189 173.755 174.900 0.074 0.000 1.303 190 G CA -0.200 44.976 45.100 0.126 0.000 0.825 190 G HN 0.449 nan 8.290 nan 0.000 0.484 191 T N -2.156 112.439 114.554 0.069 0.000 2.855 191 T HA 0.662 5.005 4.350 -0.011 0.000 0.281 191 T C -1.097 173.663 174.700 0.100 0.000 1.007 191 T CA -0.581 61.555 62.100 0.060 0.000 1.009 191 T CB 1.801 70.698 68.868 0.048 0.000 0.983 191 T HN 0.919 nan 8.240 nan 0.000 0.455 192 Y N 2.864 123.154 120.300 -0.018 0.000 2.342 192 Y HA 0.645 5.188 4.550 -0.012 0.000 0.334 192 Y C -0.871 175.040 175.900 0.019 0.000 1.067 192 Y CA -0.995 57.105 58.100 -0.000 0.000 1.128 192 Y CB 1.496 39.948 38.460 -0.012 0.000 1.200 192 Y HN 0.737 nan 8.280 nan 0.000 0.464 193 V N 8.911 128.523 119.914 -0.505 0.000 2.531 193 V HA 0.429 4.542 4.120 -0.011 0.000 0.301 193 V C -0.922 174.879 176.094 -0.489 0.000 1.034 193 V CA -0.905 61.197 62.300 -0.328 0.000 0.865 193 V CB 1.440 33.123 31.823 -0.233 0.000 0.995 193 V HN 0.939 nan 8.190 nan 0.000 0.424 194 M N 7.830 127.299 119.600 -0.217 0.000 2.108 194 M HA 0.615 5.088 4.480 -0.011 0.000 0.354 194 M C -1.544 174.679 176.300 -0.129 0.000 1.229 194 M CA 0.086 55.315 55.300 -0.120 0.000 1.081 194 M CB 1.268 33.878 32.600 0.018 0.000 1.606 194 M HN 0.477 nan 8.290 nan 0.000 0.467 195 V N 5.484 125.325 119.914 -0.122 0.000 2.532 195 V HA 0.571 4.684 4.120 -0.011 0.000 0.295 195 V C 0.720 176.794 176.094 -0.033 0.000 1.041 195 V CA 0.133 62.377 62.300 -0.093 0.000 0.926 195 V CB 1.332 33.079 31.823 -0.127 0.000 0.992 195 V HN 1.092 nan 8.190 nan 0.000 0.457 196 A N 3.690 126.505 122.820 -0.009 0.000 1.911 196 A HA 0.344 4.657 4.320 -0.011 0.000 0.212 196 A C 1.512 179.155 177.584 0.099 0.000 1.189 196 A CA 0.776 52.843 52.037 0.049 0.000 0.639 196 A CB -0.703 18.316 19.000 0.031 0.000 0.839 196 A HN 1.040 nan 8.150 nan 0.000 0.449 197 G N 0.595 109.415 108.800 0.034 0.000 2.287 197 G HA2 0.283 4.236 3.960 -0.011 0.000 0.235 197 G HA3 0.283 4.236 3.960 -0.011 0.000 0.235 197 G C -1.139 173.737 174.900 -0.041 0.000 1.258 197 G CA -0.158 44.950 45.100 0.013 0.000 0.884 197 G HN 0.231 nan 8.290 nan 0.000 0.518 198 P HA -0.059 nan 4.420 nan 0.000 0.216 198 P C 1.422 178.616 177.300 -0.176 0.000 1.153 198 P CA 0.989 63.880 63.100 -0.349 0.000 0.844 198 P CB -0.047 31.499 31.700 -0.256 0.000 0.787 199 S N -0.969 114.703 115.700 -0.046 0.000 2.589 199 S HA 0.207 4.670 4.470 -0.011 0.000 0.265 199 S C 0.125 174.823 174.600 0.164 0.000 1.342 199 S CA -0.461 57.786 58.200 0.078 0.000 1.005 199 S CB -0.231 62.988 63.200 0.032 0.000 0.909 199 S HN -0.172 nan 8.310 nan 0.000 0.555 200 F N 0.583 120.483 119.950 -0.084 0.000 2.364 200 F HA 0.479 4.999 4.527 -0.012 0.000 0.316 200 F C 0.867 176.638 175.800 -0.048 0.000 1.133 200 F CA -1.295 56.668 58.000 -0.062 0.000 1.051 200 F CB 0.342 39.312 39.000 -0.050 0.000 1.342 200 F HN 0.570 nan 8.300 nan 0.000 0.507 201 E N 0.047 120.310 120.200 0.106 0.000 2.167 201 E HA 0.263 4.606 4.350 -0.011 0.000 0.284 201 E C -0.457 176.165 176.600 0.038 0.000 1.016 201 E CA -0.250 56.165 56.400 0.025 0.000 0.817 201 E CB 0.712 30.395 29.700 -0.029 0.000 1.080 201 E HN 0.392 nan 8.360 nan 0.000 0.397 202 T N 1.856 116.422 114.554 0.021 0.000 2.908 202 T HA -0.047 4.296 4.350 -0.011 0.000 0.325 202 T C 1.465 176.170 174.700 0.008 0.000 1.092 202 T CA -0.277 61.831 62.100 0.015 0.000 1.125 202 T CB 0.688 69.561 68.868 0.008 0.000 1.016 202 T HN 0.250 nan 8.240 nan 0.000 0.550 203 V N 2.145 122.064 119.914 0.008 0.000 2.626 203 V HA -0.141 3.973 4.120 -0.011 0.000 0.252 203 V C 2.557 178.654 176.094 0.004 0.000 1.067 203 V CA 1.905 64.207 62.300 0.005 0.000 1.081 203 V CB -1.189 30.637 31.823 0.005 0.000 0.686 203 V HN 1.042 nan 8.190 nan 0.000 0.468 204 A N 0.150 122.974 122.820 0.005 0.000 1.877 204 A HA -0.230 4.084 4.320 -0.011 0.000 0.216 204 A C 2.197 179.781 177.584 -0.001 0.000 1.186 204 A CA 1.882 53.922 52.037 0.005 0.000 0.620 204 A CB -0.382 18.621 19.000 0.006 0.000 0.822 204 A HN 0.610 nan 8.150 nan 0.000 0.443 205 E N -1.113 119.084 120.200 -0.005 0.000 2.047 205 E HA -0.183 4.160 4.350 -0.011 0.000 0.191 205 E C 2.030 178.617 176.600 -0.023 0.000 0.987 205 E CA 1.069 57.461 56.400 -0.013 0.000 0.799 205 E CB -0.461 29.229 29.700 -0.017 0.000 0.752 205 E HN 0.648 nan 8.360 nan 0.000 0.449 206 C N 1.708 120.994 119.300 -0.023 0.000 2.401 206 C HA -0.117 4.336 4.460 -0.011 0.000 0.286 206 C C 2.328 177.298 174.990 -0.033 0.000 1.332 206 C CA 0.796 59.794 59.018 -0.034 0.000 1.795 206 C CB -1.016 26.708 27.740 -0.026 0.000 1.922 206 C HN 0.298 nan 8.230 nan 0.000 0.520 207 R N 0.314 120.802 120.500 -0.019 0.000 2.173 207 R HA 0.015 4.348 4.340 -0.011 0.000 0.208 207 R C 2.204 178.496 176.300 -0.015 0.000 1.035 207 R CA 1.429 57.520 56.100 -0.015 0.000 1.004 207 R CB -0.923 29.376 30.300 -0.003 0.000 0.917 207 R HN 0.638 nan 8.270 nan 0.000 0.462 208 V N 0.046 119.952 119.914 -0.014 0.000 2.323 208 V HA -0.134 3.979 4.120 -0.011 0.000 0.244 208 V C 2.124 178.208 176.094 -0.016 0.000 1.041 208 V CA 1.298 63.593 62.300 -0.008 0.000 1.025 208 V CB -0.665 31.157 31.823 -0.002 0.000 0.656 208 V HN 0.102 nan 8.190 nan 0.000 0.451 209 L N -0.015 121.189 121.223 -0.033 0.000 2.079 209 L HA -0.232 4.102 4.340 -0.011 0.000 0.210 209 L C 3.028 179.866 176.870 -0.054 0.000 1.081 209 L CA 2.429 57.238 54.840 -0.052 0.000 0.752 209 L CB -0.772 41.239 42.059 -0.081 0.000 0.896 209 L HN 0.405 nan 8.230 nan 0.000 0.433 210 Q N -0.331 119.437 119.800 -0.052 0.000 2.046 210 Q HA -0.218 4.115 4.340 -0.011 0.000 0.200 210 Q C 2.299 178.280 176.000 -0.033 0.000 0.975 210 Q CA 1.367 57.137 55.803 -0.054 0.000 0.836 210 Q CB -0.040 28.667 28.738 -0.052 0.000 0.896 210 Q HN 0.363 nan 8.270 nan 0.000 0.428 211 K N 0.298 120.686 120.400 -0.020 0.000 2.032 211 K HA -0.184 4.130 4.320 -0.011 0.000 0.209 211 K C 1.852 178.453 176.600 0.002 0.000 1.048 211 K CA 1.065 57.348 56.287 -0.006 0.000 0.927 211 K CB -0.065 32.435 32.500 -0.001 0.000 0.712 211 K HN 0.054 nan 8.250 nan 0.000 0.441 212 L N -0.559 120.667 121.223 0.005 0.000 2.261 212 L HA -0.096 4.237 4.340 -0.011 0.000 0.216 212 L C 1.458 178.340 176.870 0.020 0.000 1.114 212 L CA 2.032 56.885 54.840 0.023 0.000 0.777 212 L CB -0.344 41.732 42.059 0.029 0.000 0.910 212 L HN 0.601 nan 8.230 nan 0.000 0.440 213 G N -2.769 106.030 108.800 -0.001 0.000 2.175 213 G HA2 -0.108 3.846 3.960 -0.011 0.000 0.182 213 G HA3 -0.108 3.846 3.960 -0.011 0.000 0.182 213 G C 0.488 175.378 174.900 -0.017 0.000 1.003 213 G CA -0.037 45.062 45.100 -0.003 0.000 0.666 213 G HN 0.631 nan 8.290 nan 0.000 0.506 214 A N -0.203 122.594 122.820 -0.039 0.000 2.386 214 A HA 0.609 4.922 4.320 -0.011 0.000 0.246 214 A C 0.984 178.507 177.584 -0.101 0.000 1.089 214 A CA 0.957 52.955 52.037 -0.065 0.000 0.790 214 A CB 0.426 19.363 19.000 -0.105 0.000 1.042 214 A HN 0.133 nan 8.150 nan 0.000 0.497 215 D N -0.933 119.398 120.400 -0.115 0.000 2.457 215 D HA 0.382 5.015 4.640 -0.011 0.000 0.254 215 D C -0.008 176.101 176.300 -0.319 0.000 1.097 215 D CA 1.283 55.152 54.000 -0.218 0.000 0.870 215 D CB 0.790 41.549 40.800 -0.070 0.000 1.253 215 D HN 0.730 nan 8.370 nan 0.000 0.500 216 A N 1.112 123.840 122.820 -0.154 0.000 2.480 216 A HA 0.488 4.801 4.320 -0.011 0.000 0.289 216 A C -0.976 176.453 177.584 -0.259 0.000 1.044 216 A CA -0.495 51.475 52.037 -0.112 0.000 0.761 216 A CB 1.620 20.705 19.000 0.142 0.000 1.289 216 A HN -0.073 nan 8.150 nan 0.000 0.401 217 V N 1.970 121.728 119.914 -0.261 0.000 2.997 217 V HA 0.958 5.071 4.120 -0.011 0.000 0.311 217 V C 0.540 176.423 176.094 -0.350 0.000 1.066 217 V CA 1.006 63.088 62.300 -0.364 0.000 1.039 217 V CB 1.811 33.488 31.823 -0.243 0.000 1.081 217 V HN 2.032 nan 8.190 nan 0.000 0.467 218 G N 4.160 112.735 108.800 -0.376 0.000 2.451 218 G HA2 0.372 4.325 3.960 -0.011 0.000 0.292 218 G HA3 0.372 4.325 3.960 -0.011 0.000 0.292 218 G C -1.029 173.854 174.900 -0.028 0.000 1.427 218 G CA -0.443 44.584 45.100 -0.121 0.000 0.792 218 G HN 0.815 nan 8.290 nan 0.000 0.498 219 M N 1.272 120.953 119.600 0.136 0.000 2.963 219 M HA 0.485 4.958 4.480 -0.011 0.000 0.350 219 M C 0.127 176.586 176.300 0.265 0.000 1.253 219 M CA -0.531 54.890 55.300 0.202 0.000 0.856 219 M CB 0.328 33.116 32.600 0.313 0.000 1.356 219 M HN 0.823 nan 8.290 nan 0.000 0.510 220 S N -2.302 113.538 115.700 0.233 0.000 2.663 220 S HA 0.611 5.074 4.470 -0.011 0.000 0.264 220 S C 0.170 174.819 174.600 0.083 0.000 1.112 220 S CA 0.157 58.415 58.200 0.096 0.000 0.823 220 S CB 1.760 64.946 63.200 -0.023 0.000 1.111 220 S HN 0.340 nan 8.310 nan 0.000 0.476 221 T N -0.478 114.045 114.554 -0.052 0.000 11.811 221 T HA -0.255 4.088 4.350 -0.011 0.000 0.388 221 T C 1.354 176.012 174.700 -0.069 0.000 1.661 221 T CA 1.412 63.448 62.100 -0.107 0.000 2.701 221 T CB -2.134 66.589 68.868 -0.242 0.000 2.550 221 T HN 1.311 nan 8.240 nan 0.000 0.719 222 V N 2.952 122.846 119.914 -0.032 0.000 2.252 222 V HA -0.183 3.930 4.120 -0.011 0.000 0.249 222 V C 0.002 176.022 176.094 -0.124 0.000 1.056 222 V CA 2.679 64.914 62.300 -0.107 0.000 1.022 222 V CB -1.882 29.846 31.823 -0.159 0.000 0.641 222 V HN 0.432 nan 8.190 nan 0.000 0.445 223 P HA -0.195 nan 4.420 nan 0.000 0.212 223 P C 1.663 178.898 177.300 -0.108 0.000 1.178 223 P CA 1.904 64.941 63.100 -0.104 0.000 0.915 223 P CB -0.288 31.356 31.700 -0.093 0.000 0.788 224 E N -0.263 119.867 120.200 -0.117 0.000 2.130 224 E HA -0.135 4.209 4.350 -0.011 0.000 0.196 224 E C 2.135 178.669 176.600 -0.110 0.000 0.998 224 E CA 1.173 57.495 56.400 -0.131 0.000 0.806 224 E CB -1.457 28.163 29.700 -0.133 0.000 0.738 224 E HN 0.092 nan 8.360 nan 0.000 0.459 225 V N 2.237 122.099 119.914 -0.087 0.000 2.270 225 V HA -0.240 3.873 4.120 -0.011 0.000 0.245 225 V C 2.528 178.570 176.094 -0.086 0.000 1.043 225 V CA 1.546 63.789 62.300 -0.095 0.000 1.014 225 V CB -0.415 31.383 31.823 -0.042 0.000 0.645 225 V HN 0.231 nan 8.190 nan 0.000 0.447 226 I N 0.031 120.576 120.570 -0.043 0.000 2.151 226 I HA -0.234 3.930 4.170 -0.011 0.000 0.243 226 I C 2.206 178.288 176.117 -0.058 0.000 1.080 226 I CA 1.613 62.898 61.300 -0.025 0.000 1.339 226 I CB -0.504 37.471 38.000 -0.043 0.000 1.039 226 I HN 0.190 nan 8.210 nan 0.000 0.409 227 V N 0.872 120.728 119.914 -0.097 0.000 3.217 227 V HA -0.093 4.020 4.120 -0.011 0.000 0.264 227 V C 2.403 178.441 176.094 -0.094 0.000 1.135 227 V CA 1.228 63.461 62.300 -0.113 0.000 1.142 227 V CB -0.690 31.028 31.823 -0.176 0.000 0.754 227 V HN 0.421 nan 8.190 nan 0.000 0.484 228 A N 0.073 122.840 122.820 -0.088 0.000 1.855 228 A HA -0.070 4.244 4.320 -0.011 0.000 0.213 228 A C 2.408 179.962 177.584 -0.049 0.000 1.195 228 A CA 0.844 52.837 52.037 -0.073 0.000 0.610 228 A CB -0.419 18.542 19.000 -0.066 0.000 0.837 228 A HN 0.305 nan 8.150 nan 0.000 0.444 229 R N -0.609 119.862 120.500 -0.049 0.000 2.117 229 R HA -0.183 4.150 4.340 -0.011 0.000 0.243 229 R C 2.066 178.376 176.300 0.017 0.000 1.143 229 R CA 1.689 57.770 56.100 -0.032 0.000 0.968 229 R CB -0.964 29.305 30.300 -0.052 0.000 0.863 229 R HN 0.850 nan 8.270 nan 0.000 0.444 230 H N -0.811 118.207 119.070 -0.087 0.000 2.426 230 H HA -0.150 4.399 4.556 -0.011 0.000 0.298 230 H C 1.463 176.738 175.328 -0.089 0.000 1.107 230 H CA 1.571 57.571 56.048 -0.081 0.000 1.298 230 H CB 0.327 30.020 29.762 -0.114 0.000 1.377 230 H HN 0.228 nan 8.280 nan 0.000 0.519 231 C N -0.392 118.824 119.300 -0.140 0.000 2.563 231 C HA 0.241 4.694 4.460 -0.011 0.000 0.268 231 C C 1.790 176.709 174.990 -0.118 0.000 1.365 231 C CA 0.697 59.552 59.018 -0.273 0.000 1.754 231 C CB -0.123 27.399 27.740 -0.364 0.000 1.932 231 C HN 0.880 nan 8.230 nan 0.000 0.536 232 G N 0.411 109.180 108.800 -0.052 0.000 2.132 232 G HA2 -0.211 3.743 3.960 -0.011 0.000 0.234 232 G HA3 -0.211 3.743 3.960 -0.011 0.000 0.234 232 G C -0.085 174.831 174.900 0.026 0.000 0.989 232 G CA -0.092 45.005 45.100 -0.004 0.000 0.676 232 G HN 0.384 nan 8.290 nan 0.000 0.522 233 L N 0.555 121.792 121.223 0.023 0.000 2.483 233 L HA 0.391 4.725 4.340 -0.011 0.000 0.275 233 L C 1.319 178.204 176.870 0.025 0.000 1.220 233 L CA 0.112 54.981 54.840 0.048 0.000 0.833 233 L CB 0.542 42.627 42.059 0.044 0.000 1.102 233 L HN 0.333 nan 8.230 nan 0.000 0.490 234 R N 3.249 123.774 120.500 0.041 0.000 2.198 234 R HA 0.465 4.798 4.340 -0.011 0.000 0.339 234 R C -1.256 175.084 176.300 0.067 0.000 1.020 234 R CA -0.427 55.698 56.100 0.041 0.000 0.864 234 R CB 0.531 30.860 30.300 0.047 0.000 1.105 234 R HN 0.496 nan 8.270 nan 0.000 0.463 235 V N 5.258 125.192 119.914 0.033 0.000 3.302 235 V HA 0.702 4.815 4.120 -0.011 0.000 0.316 235 V C -0.388 175.834 176.094 0.213 0.000 1.111 235 V CA -0.436 61.881 62.300 0.029 0.000 1.029 235 V CB 1.241 32.977 31.823 -0.146 0.000 1.170 235 V HN 0.859 nan 8.190 nan 0.000 0.452 236 F N -1.129 118.801 119.950 -0.033 0.000 2.764 236 F HA 0.530 5.051 4.527 -0.011 0.000 0.329 236 F C -0.792 174.913 175.800 -0.157 0.000 1.116 236 F CA 0.039 58.049 58.000 0.016 0.000 0.876 236 F CB -0.048 38.919 39.000 -0.054 0.000 1.628 236 F HN 1.105 nan 8.300 nan 0.000 0.473 237 G N 1.756 110.126 108.800 -0.716 0.000 2.451 237 G HA2 0.623 4.576 3.960 -0.011 0.000 0.292 237 G HA3 0.623 4.576 3.960 -0.011 0.000 0.292 237 G C -2.323 172.015 174.900 -0.937 0.000 1.427 237 G CA -0.698 43.750 45.100 -1.086 0.000 0.792 237 G HN 0.820 nan 8.290 nan 0.000 0.498 238 F N -0.242 119.620 119.950 -0.146 0.000 2.575 238 F HA 0.833 5.353 4.527 -0.011 0.000 0.330 238 F C 0.616 176.375 175.800 -0.069 0.000 1.056 238 F CA -1.138 56.826 58.000 -0.059 0.000 0.964 238 F CB 2.547 41.559 39.000 0.019 0.000 1.258 238 F HN 0.369 nan 8.300 nan 0.000 0.484 239 S N 1.481 117.275 115.700 0.155 0.000 2.659 239 S HA 0.502 4.965 4.470 -0.011 0.000 0.312 239 S C -1.344 173.329 174.600 0.122 0.000 1.114 239 S CA -0.530 57.743 58.200 0.123 0.000 1.063 239 S CB 0.763 64.067 63.200 0.173 0.000 0.996 239 S HN 0.565 nan 8.310 nan 0.000 0.478 240 L N 6.770 128.059 121.223 0.111 0.000 2.295 240 L HA 0.562 4.895 4.340 -0.011 0.000 0.288 240 L C -0.608 176.325 176.870 0.104 0.000 1.079 240 L CA -0.115 54.770 54.840 0.074 0.000 0.830 240 L CB -0.111 41.990 42.059 0.070 0.000 1.200 240 L HN 0.505 nan 8.230 nan 0.000 0.438 241 I N 4.209 124.840 120.570 0.102 0.000 2.892 241 I HA 0.133 4.296 4.170 -0.011 0.000 0.287 241 I C 1.391 177.580 176.117 0.120 0.000 1.205 241 I CA 1.052 62.450 61.300 0.163 0.000 1.409 241 I CB 1.258 39.407 38.000 0.249 0.000 1.367 241 I HN 0.836 nan 8.210 nan 0.000 0.597 242 T N 3.258 117.888 114.554 0.127 0.000 3.488 242 T HA 0.307 4.651 4.350 -0.011 0.000 0.312 242 T C -0.108 174.652 174.700 0.100 0.000 0.931 242 T CA 0.145 62.306 62.100 0.102 0.000 0.982 242 T CB -0.647 68.279 68.868 0.096 0.000 1.198 242 T HN 0.816 nan 8.240 nan 0.000 0.545 243 N N -0.110 118.651 118.700 0.102 0.000 3.553 243 N HA 0.170 4.903 4.740 -0.011 0.000 0.366 243 N C -1.509 174.035 175.510 0.057 0.000 1.051 243 N CA -0.649 52.450 53.050 0.081 0.000 0.745 243 N CB -0.110 38.437 38.487 0.099 0.000 3.336 243 N HN 0.304 nan 8.380 nan 0.000 0.477 244 K N 0.184 120.617 120.400 0.056 0.000 6.995 244 K HA -0.033 4.281 4.320 -0.011 0.000 0.597 244 K C -1.143 175.465 176.600 0.013 0.000 2.558 244 K CA 0.724 57.029 56.287 0.030 0.000 2.005 244 K CB -1.035 31.458 32.500 -0.011 0.000 2.517 244 K HN 0.851 nan 8.250 nan 0.000 0.266 245 V N 1.260 121.180 119.914 0.010 0.000 3.093 245 V HA 0.873 4.986 4.120 -0.011 0.000 0.320 245 V C 1.120 177.207 176.094 -0.012 0.000 1.093 245 V CA 0.198 62.496 62.300 -0.003 0.000 1.016 245 V CB 1.746 33.570 31.823 0.001 0.000 1.096 245 V HN 0.796 nan 8.190 nan 0.000 0.452 246 I N -1.479 119.082 120.570 -0.015 0.000 4.811 246 I HA 0.274 4.438 4.170 -0.011 0.000 0.388 246 I C -0.470 175.648 176.117 0.002 0.000 1.133 246 I CA 0.098 61.393 61.300 -0.008 0.000 1.400 246 I CB 0.636 38.631 38.000 -0.008 0.000 2.153 246 I HN 0.387 nan 8.210 nan 0.000 0.695 247 M N 2.563 122.152 119.600 -0.019 0.000 2.181 247 M HA 0.321 4.794 4.480 -0.011 0.000 0.323 247 M C -0.082 176.191 176.300 -0.043 0.000 1.004 247 M CA -0.249 55.029 55.300 -0.037 0.000 0.941 247 M CB 0.955 33.470 32.600 -0.141 0.000 1.579 247 M HN 0.150 nan 8.290 nan 0.000 0.427 248 D N 1.431 121.835 120.400 0.007 0.000 2.474 248 D HA -0.085 4.548 4.640 -0.011 0.000 0.213 248 D C 1.151 177.483 176.300 0.054 0.000 1.120 248 D CA 0.080 54.087 54.000 0.012 0.000 0.836 248 D CB -0.443 40.372 40.800 0.024 0.000 1.019 248 D HN 0.542 nan 8.370 nan 0.000 0.507 249 Y N 2.987 123.285 120.300 -0.002 0.000 2.651 249 Y HA 0.030 4.573 4.550 -0.011 0.000 0.293 249 Y C -0.428 175.471 175.900 -0.002 0.000 1.151 249 Y CA 0.754 58.853 58.100 -0.002 0.000 1.362 249 Y CB -0.641 37.818 38.460 -0.002 0.000 0.973 249 Y HN 0.232 nan 8.280 nan 0.000 0.561 250 E N -1.578 118.553 120.200 -0.115 0.000 6.818 250 E HA -0.019 4.324 4.350 -0.011 0.000 0.427 250 E C -1.146 175.313 176.600 -0.236 0.000 0.811 250 E CA 0.427 56.748 56.400 -0.133 0.000 2.342 250 E CB -1.241 28.423 29.700 -0.059 0.000 0.854 250 E HN 0.194 nan 8.360 nan 0.000 0.277 251 S N 2.214 117.829 115.700 -0.142 0.000 4.199 251 S HA 0.833 5.297 4.470 -0.011 0.000 0.257 251 S C -0.796 173.757 174.600 -0.077 0.000 1.079 251 S CA -0.040 58.085 58.200 -0.125 0.000 1.498 251 S CB 1.172 64.309 63.200 -0.105 0.000 1.260 251 S HN 0.824 nan 8.310 nan 0.000 0.749 252 L N 0.733 121.921 121.223 -0.059 0.000 2.914 252 L HA 0.166 4.500 4.340 -0.011 0.000 0.428 252 L C -0.966 175.882 176.870 -0.037 0.000 1.064 252 L CA 0.083 54.897 54.840 -0.043 0.000 1.247 252 L CB -0.105 41.930 42.059 -0.040 0.000 1.239 252 L HN 0.448 nan 8.230 nan 0.000 0.460 253 E N -0.232 119.946 120.200 -0.036 0.000 2.538 253 E HA 0.579 4.922 4.350 -0.011 0.000 0.232 253 E C -0.076 176.505 176.600 -0.032 0.000 0.830 253 E CA -0.296 56.085 56.400 -0.031 0.000 0.916 253 E CB 1.885 31.570 29.700 -0.025 0.000 1.567 253 E HN 0.133 nan 8.360 nan 0.000 0.389 254 K N -1.125 119.256 120.400 -0.032 0.000 3.179 254 K HA 0.423 4.737 4.320 -0.011 0.000 0.217 254 K C -1.345 175.234 176.600 -0.035 0.000 2.086 254 K CA 0.467 56.731 56.287 -0.038 0.000 1.488 254 K CB 0.929 33.389 32.500 -0.066 0.000 2.388 254 K HN 0.486 nan 8.250 nan 0.000 0.586 255 A N 2.242 125.021 122.820 -0.068 0.000 2.432 255 A HA -0.047 4.266 4.320 -0.011 0.000 0.684 255 A C -1.044 176.347 177.584 -0.322 0.000 0.151 255 A CA -0.168 51.825 52.037 -0.073 0.000 0.058 255 A CB -1.637 17.419 19.000 0.093 0.000 3.959 255 A HN 0.346 nan 8.150 nan 0.000 0.546 256 N N 0.168 118.710 118.700 -0.263 0.000 2.643 256 N HA 0.559 5.292 4.740 -0.011 0.000 0.305 256 N C 0.650 176.010 175.510 -0.251 0.000 1.283 256 N CA -0.089 52.753 53.050 -0.346 0.000 0.946 256 N CB 0.696 39.079 38.487 -0.173 0.000 1.149 256 N HN 0.917 nan 8.380 nan 0.000 0.600 257 H N -0.410 118.515 119.070 -0.242 0.000 2.893 257 H HA 0.236 4.786 4.556 -0.010 0.000 0.270 257 H C 0.833 176.149 175.328 -0.020 0.000 1.095 257 H CA 0.192 56.211 56.048 -0.047 0.000 1.186 257 H CB 0.420 30.177 29.762 -0.008 0.000 1.562 257 H HN 0.566 nan 8.280 nan 0.000 0.536 258 E N 0.862 121.012 120.200 -0.083 0.000 2.204 258 E HA -0.138 4.206 4.350 -0.011 0.000 0.195 258 E C 0.600 177.126 176.600 -0.124 0.000 0.990 258 E CA 0.876 57.221 56.400 -0.091 0.000 0.821 258 E CB 0.152 29.816 29.700 -0.059 0.000 0.750 258 E HN 0.661 nan 8.360 nan 0.000 0.477 259 E N 0.690 120.822 120.200 -0.114 0.000 2.335 259 E HA -0.034 4.309 4.350 -0.011 0.000 0.191 259 E C 0.958 177.499 176.600 -0.097 0.000 1.150 259 E CA -0.229 56.127 56.400 -0.073 0.000 1.001 259 E CB 0.360 30.046 29.700 -0.024 0.000 1.127 259 E HN 0.021 nan 8.360 nan 0.000 0.462 260 V N 1.089 120.882 119.914 -0.202 0.000 3.541 260 V HA -0.113 4.001 4.120 -0.011 0.000 0.272 260 V C 1.558 177.608 176.094 -0.072 0.000 1.215 260 V CA 0.648 62.839 62.300 -0.183 0.000 1.176 260 V CB -0.433 31.209 31.823 -0.302 0.000 0.854 260 V HN 0.473 nan 8.190 nan 0.000 0.496 261 L N -0.049 121.138 121.223 -0.061 0.000 2.007 261 L HA -0.043 4.290 4.340 -0.011 0.000 0.205 261 L C 2.617 179.483 176.870 -0.007 0.000 1.073 261 L CA 1.871 56.694 54.840 -0.028 0.000 0.744 261 L CB -0.641 41.401 42.059 -0.029 0.000 0.898 261 L HN 0.403 nan 8.230 nan 0.000 0.435 262 A N 0.126 122.946 122.820 -0.000 0.000 1.884 262 A HA -0.314 4.000 4.320 -0.011 0.000 0.219 262 A C 2.363 179.961 177.584 0.023 0.000 1.197 262 A CA 2.397 54.445 52.037 0.017 0.000 0.637 262 A CB -1.082 17.937 19.000 0.032 0.000 0.827 262 A HN 0.605 nan 8.150 nan 0.000 0.450 263 A N -0.946 121.889 122.820 0.026 0.000 1.968 263 A HA 0.276 4.589 4.320 -0.011 0.000 0.217 263 A C 1.973 179.572 177.584 0.025 0.000 1.169 263 A CA 1.357 53.415 52.037 0.034 0.000 0.638 263 A CB -0.997 18.030 19.000 0.046 0.000 0.812 263 A HN 0.971 nan 8.150 nan 0.000 0.446 264 G N -0.857 107.951 108.800 0.013 0.000 3.452 264 G HA2 0.400 4.353 3.960 -0.011 0.000 0.258 264 G HA3 0.400 4.353 3.960 -0.011 0.000 0.258 264 G C 0.303 175.209 174.900 0.010 0.000 1.305 264 G CA 0.230 45.335 45.100 0.009 0.000 1.514 264 G HN 0.356 nan 8.290 nan 0.000 0.593 265 K N -1.349 119.061 120.400 0.015 0.000 1.740 265 K HA 0.375 4.689 4.320 -0.011 0.000 0.273 265 K C 1.047 177.659 176.600 0.020 0.000 0.796 265 K CA -0.499 55.797 56.287 0.015 0.000 0.535 265 K CB 0.172 32.681 32.500 0.014 0.000 2.513 265 K HN -0.114 nan 8.250 nan 0.000 0.873 266 Q N 0.139 119.951 119.800 0.020 0.000 2.444 266 Q HA 0.271 4.604 4.340 -0.011 0.000 0.206 266 Q C 1.091 177.110 176.000 0.033 0.000 0.948 266 Q CA 0.863 56.681 55.803 0.024 0.000 0.946 266 Q CB 0.274 29.024 28.738 0.020 0.000 1.027 266 Q HN 0.539 nan 8.270 nan 0.000 0.513 267 A N 0.280 123.119 122.820 0.032 0.000 2.015 267 A HA -0.069 4.244 4.320 -0.011 0.000 0.219 267 A C 2.083 179.692 177.584 0.042 0.000 1.163 267 A CA 1.475 53.533 52.037 0.035 0.000 0.646 267 A CB -0.517 18.503 19.000 0.032 0.000 0.806 267 A HN 0.407 nan 8.150 nan 0.000 0.448 268 A N -0.827 122.017 122.820 0.039 0.000 1.840 268 A HA -0.128 4.185 4.320 -0.011 0.000 0.214 268 A C 2.100 179.710 177.584 0.044 0.000 1.198 268 A CA 1.559 53.621 52.037 0.041 0.000 0.608 268 A CB -0.700 18.320 19.000 0.033 0.000 0.839 268 A HN 0.519 nan 8.150 nan 0.000 0.443 269 Q N -0.506 119.317 119.800 0.037 0.000 2.096 269 Q HA -0.261 4.072 4.340 -0.011 0.000 0.208 269 Q C 2.203 178.234 176.000 0.052 0.000 0.993 269 Q CA 2.397 58.222 55.803 0.036 0.000 0.862 269 Q CB -0.171 28.583 28.738 0.026 0.000 0.915 269 Q HN 0.674 nan 8.270 nan 0.000 0.416 270 K N -0.108 120.330 120.400 0.063 0.000 2.002 270 K HA -0.164 4.149 4.320 -0.011 0.000 0.209 270 K C 1.801 178.489 176.600 0.147 0.000 1.048 270 K CA 1.021 57.369 56.287 0.102 0.000 0.930 270 K CB -0.210 32.362 32.500 0.119 0.000 0.714 270 K HN 0.121 nan 8.250 nan 0.000 0.438 271 L N 1.892 123.181 121.223 0.109 0.000 2.450 271 L HA -0.102 4.231 4.340 -0.011 0.000 0.224 271 L C 1.476 178.404 176.870 0.096 0.000 1.149 271 L CA 1.630 56.533 54.840 0.105 0.000 0.816 271 L CB -0.454 41.641 42.059 0.060 0.000 0.932 271 L HN 0.266 nan 8.230 nan 0.000 0.449 272 E N -1.435 118.814 120.200 0.081 0.000 2.042 272 E HA -0.156 4.187 4.350 -0.011 0.000 0.189 272 E C 2.002 178.638 176.600 0.060 0.000 0.974 272 E CA 0.787 57.220 56.400 0.055 0.000 0.806 272 E CB -0.006 29.718 29.700 0.040 0.000 0.769 272 E HN 0.582 nan 8.360 nan 0.000 0.451 273 Q N 0.262 120.108 119.800 0.077 0.000 2.045 273 Q HA -0.236 4.097 4.340 -0.011 0.000 0.206 273 Q C 2.184 178.252 176.000 0.114 0.000 0.991 273 Q CA 1.480 57.327 55.803 0.074 0.000 0.851 273 Q CB -0.530 28.244 28.738 0.059 0.000 0.911 273 Q HN 0.246 nan 8.270 nan 0.000 0.418 274 F N 1.344 121.304 119.950 0.016 0.000 2.202 274 F HA -0.167 4.353 4.527 -0.011 0.000 0.301 274 F C 2.086 177.874 175.800 -0.019 0.000 1.082 274 F CA 1.230 59.250 58.000 0.034 0.000 1.313 274 F CB -0.176 38.871 39.000 0.079 0.000 1.024 274 F HN -0.058 nan 8.300 nan 0.000 0.495 275 V N -1.665 118.139 119.914 -0.183 0.000 3.506 275 V HA -0.006 4.107 4.120 -0.011 0.000 0.263 275 V C 2.151 178.194 176.094 -0.086 0.000 1.203 275 V CA 1.474 63.652 62.300 -0.202 0.000 1.133 275 V CB -0.061 31.732 31.823 -0.050 0.000 0.802 275 V HN 0.349 nan 8.190 nan 0.000 0.459 276 S N 0.077 115.749 115.700 -0.048 0.000 2.395 276 S HA -0.009 4.454 4.470 -0.011 0.000 0.225 276 S C 1.784 176.373 174.600 -0.018 0.000 1.027 276 S CA 1.357 59.549 58.200 -0.013 0.000 0.965 276 S CB -0.121 63.083 63.200 0.006 0.000 0.812 276 S HN 0.567 nan 8.310 nan 0.000 0.482 277 I N 1.453 122.001 120.570 -0.036 0.000 2.353 277 I HA -0.044 4.120 4.170 -0.011 0.000 0.248 277 I C 2.072 178.164 176.117 -0.041 0.000 1.119 277 I CA 1.026 62.312 61.300 -0.024 0.000 1.417 277 I CB -1.521 36.481 38.000 0.003 0.000 1.078 277 I HN 0.278 nan 8.210 nan 0.000 0.421 278 L N -0.139 121.016 121.223 -0.115 0.000 2.265 278 L HA -0.158 4.175 4.340 -0.011 0.000 0.215 278 L C 2.514 179.393 176.870 0.015 0.000 1.117 278 L CA 0.653 55.447 54.840 -0.077 0.000 0.782 278 L CB -0.318 41.659 42.059 -0.136 0.000 0.914 278 L HN 0.170 nan 8.230 nan 0.000 0.441 279 M N -0.887 118.721 119.600 0.014 0.000 2.358 279 M HA -0.119 4.354 4.480 -0.011 0.000 0.264 279 M C 2.233 178.553 176.300 0.034 0.000 1.064 279 M CA 1.345 56.667 55.300 0.037 0.000 1.093 279 M CB -1.148 31.472 32.600 0.032 0.000 1.401 279 M HN 0.254 nan 8.290 nan 0.000 0.440 280 A N -1.283 121.551 122.820 0.022 0.000 2.238 280 A HA 0.091 4.405 4.320 -0.011 0.000 0.208 280 A C 1.778 179.372 177.584 0.017 0.000 1.177 280 A CA 0.999 53.048 52.037 0.020 0.000 0.804 280 A CB -0.288 18.721 19.000 0.016 0.000 0.823 280 A HN 0.460 nan 8.150 nan 0.000 0.482 281 S N -0.755 114.954 115.700 0.015 0.000 2.701 281 S HA 0.344 4.808 4.470 -0.011 0.000 0.242 281 S C 0.179 174.776 174.600 -0.006 0.000 1.025 281 S CA -0.374 57.828 58.200 0.004 0.000 1.016 281 S CB 0.045 63.244 63.200 -0.001 0.000 0.977 281 S HN 0.419 nan 8.310 nan 0.000 0.546 282 I N 4.508 125.086 120.570 0.013 0.000 2.363 282 I HA 0.201 4.364 4.170 -0.011 0.000 0.292 282 I C -2.471 173.655 176.117 0.015 0.000 1.075 282 I CA -2.306 59.004 61.300 0.017 0.000 1.333 282 I CB 0.586 38.619 38.000 0.054 0.000 1.415 282 I HN -0.104 nan 8.210 nan 0.000 0.502 283 P HA -0.033 nan 4.420 nan 0.000 0.258 283 P C -0.486 176.824 177.300 0.017 0.000 1.172 283 P CA 0.124 63.228 63.100 0.007 0.000 0.762 283 P CB 0.184 31.884 31.700 -0.000 0.000 0.764 284 L N 4.538 125.773 121.223 0.020 0.000 2.416 284 L HA 0.647 4.980 4.340 -0.011 0.000 0.262 284 L C -1.751 175.132 176.870 0.022 0.000 1.093 284 L CA -1.738 53.117 54.840 0.025 0.000 0.801 284 L CB 0.605 42.682 42.059 0.031 0.000 1.191 284 L HN 0.110 nan 8.230 nan 0.000 0.459 285 P HA 0.138 nan 4.420 nan 0.000 0.204 285 P C -0.147 177.164 177.300 0.019 0.000 1.214 285 P CA 0.428 63.540 63.100 0.020 0.000 0.902 285 P CB 0.082 31.795 31.700 0.021 0.000 0.733 286 D N -0.487 119.925 120.400 0.021 0.000 4.134 286 D HA -0.208 4.425 4.640 -0.011 0.000 0.141 286 D C 0.358 176.667 176.300 0.015 0.000 0.779 286 D CA 1.468 55.479 54.000 0.019 0.000 1.126 286 D CB -1.358 39.454 40.800 0.019 0.000 0.523 286 D HN 0.215 nan 8.370 nan 0.000 0.513 287 K N 1.136 121.543 120.400 0.012 0.000 3.206 287 K HA 0.612 4.925 4.320 -0.011 0.000 0.180 287 K C -1.144 175.461 176.600 0.009 0.000 1.088 287 K CA 0.579 56.872 56.287 0.010 0.000 0.872 287 K CB 1.059 33.564 32.500 0.008 0.000 0.976 287 K HN 0.608 nan 8.250 nan 0.000 0.564 288 A N 0.494 123.320 122.820 0.010 0.000 2.189 288 A HA -0.085 4.229 4.320 -0.011 0.000 0.563 288 A C -0.400 177.190 177.584 0.009 0.000 0.534 288 A CA 0.479 52.522 52.037 0.009 0.000 0.372 288 A CB -1.384 17.620 19.000 0.007 0.000 3.240 288 A HN 0.419 nan 8.150 nan 0.000 0.455 289 S N 0.000 115.706 115.700 0.010 0.000 2.498 289 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 289 S CA 0.000 58.206 58.200 0.011 0.000 1.107 289 S CB 0.000 63.208 63.200 0.014 0.000 0.593 289 S HN 0.000 nan 8.310 nan 0.000 0.517