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 3a9x_1_A DATA FIRST_RESID 17 DATA SEQUENCE NRKVYMDYNA TTPLEPEVIQ AVTEAMKEAW GNPSSSYVAG RKAKDIINTA DATA SEQUENCE RASLAKMIGG KPQDIIFTSG GTESNNLVIH STVRCFHEQQ TLQGXXXXXX DATA SEQUENCE XXXEGTRPHF ITCTVEHDSI RLPLEHLVED QVAEVTFVPV SKVNGQVEVE DATA SEQUENCE DILAAVRPTT CLVTIMLANN ETGVIMPISE ISRRIKALNQ IRAASGLPRV DATA SEQUENCE LVHTDAAQAL GKRRVDVEDL GVDFLTIVGH KFYGPRIGAL YVRGVGKLTP DATA SEQUENCE LYPMLFGGGQ ERNFRPGTEN TPMIAGLGKA ADLVSENCET YEAHMRDIRD DATA SEQUENCE YLEERLEAEF GKRIHLNSRF PGVERLPNTC NFSIQGSQLR GYMVLAQCQT DATA SEQUENCE LLASVGAXXX XXXXXXXXXX XXXXXXPVDV ARNAVRLSVG RSTTRAEVDL DATA SEQUENCE IVQDLKQAVN QLEGPV 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 17 N HA 0.000 nan 4.740 nan 0.000 0.220 17 N C 0.000 175.529 175.510 0.032 0.000 1.280 17 N CA 0.000 53.066 53.050 0.028 0.000 0.885 17 N CB 0.000 38.501 38.487 0.023 0.000 1.341 18 R N 1.754 122.276 120.500 0.036 0.000 2.698 18 R HA 0.230 4.570 4.340 0.000 0.000 0.266 18 R C -0.346 175.987 176.300 0.054 0.000 1.026 18 R CA 0.021 56.147 56.100 0.043 0.000 1.102 18 R CB 0.501 30.829 30.300 0.047 0.000 0.978 18 R HN -0.192 nan 8.270 nan 0.000 0.436 19 K N 1.927 122.363 120.400 0.060 0.000 2.118 19 K HA 0.304 4.624 4.320 0.000 0.000 0.264 19 K C -0.634 176.028 176.600 0.103 0.000 1.000 19 K CA -0.820 55.513 56.287 0.077 0.000 0.929 19 K CB 1.793 34.339 32.500 0.076 0.000 1.021 19 K HN 0.431 nan 8.250 nan 0.000 0.463 20 V N 3.058 123.043 119.914 0.118 0.000 2.407 20 V HA 0.134 4.254 4.120 0.000 0.000 0.291 20 V C -0.945 175.256 176.094 0.178 0.000 1.018 20 V CA -0.978 61.412 62.300 0.150 0.000 0.842 20 V CB 0.918 32.818 31.823 0.128 0.000 0.996 20 V HN 0.569 nan 8.190 nan 0.000 0.426 21 Y N 6.011 126.349 120.300 0.064 0.000 2.365 21 Y HA 0.514 5.064 4.550 0.000 0.000 0.340 21 Y C 0.530 176.478 175.900 0.080 0.000 1.016 21 Y CA -0.317 57.777 58.100 -0.009 0.000 1.196 21 Y CB 1.138 39.511 38.460 -0.145 0.000 1.167 21 Y HN 0.615 nan 8.280 nan 0.000 0.509 22 M N 5.617 125.004 119.600 -0.356 0.000 3.404 22 M HA 0.122 4.602 4.480 0.000 0.000 0.398 22 M C -0.780 175.296 176.300 -0.374 0.000 1.599 22 M CA 0.104 55.311 55.300 -0.155 0.000 0.696 22 M CB 0.576 33.188 32.600 0.020 0.000 1.427 22 M HN 0.548 nan 8.290 nan 0.000 0.502 23 D N -0.890 118.908 120.400 -1.003 0.000 2.819 23 D HA 0.183 4.823 4.640 0.000 0.000 0.326 23 D C 0.566 176.586 176.300 -0.467 0.000 1.408 23 D CA -0.053 53.542 54.000 -0.676 0.000 0.811 23 D CB 0.319 40.728 40.800 -0.652 0.000 1.148 23 D HN 0.218 nan 8.370 nan 0.000 0.457 24 Y N -0.046 120.132 120.300 -0.203 0.000 2.403 24 Y HA -0.063 4.487 4.550 0.000 0.000 0.291 24 Y C 1.809 177.717 175.900 0.014 0.000 1.143 24 Y CA 0.793 58.922 58.100 0.049 0.000 1.257 24 Y CB -0.171 38.343 38.460 0.091 0.000 0.984 24 Y HN 0.106 nan 8.280 nan 0.000 0.550 25 N N -0.518 118.252 118.700 0.117 0.000 2.494 25 N HA -0.030 4.711 4.740 0.000 0.000 0.182 25 N C 1.694 177.236 175.510 0.053 0.000 1.076 25 N CA 0.912 54.006 53.050 0.074 0.000 0.908 25 N CB -0.162 38.360 38.487 0.059 0.000 0.967 25 N HN 0.387 nan 8.380 nan 0.000 0.449 26 A N -1.206 121.650 122.820 0.061 0.000 1.901 26 A HA 0.192 4.512 4.320 0.000 0.000 0.210 26 A C 1.133 178.824 177.584 0.178 0.000 1.208 26 A CA 1.009 53.107 52.037 0.100 0.000 0.644 26 A CB 0.169 19.211 19.000 0.070 0.000 0.863 26 A HN 0.230 nan 8.150 nan 0.000 0.454 27 T N -1.915 112.745 114.554 0.177 0.000 2.775 27 T HA 0.507 4.857 4.350 0.000 0.000 0.320 27 T C -1.305 173.449 174.700 0.090 0.000 1.597 27 T CA 0.189 62.425 62.100 0.228 0.000 1.022 27 T CB 1.286 70.316 68.868 0.270 0.000 1.485 27 T HN 0.738 nan 8.240 nan 0.000 0.494 28 T N 1.352 115.884 114.554 -0.038 0.000 2.907 28 T HA 0.857 5.207 4.350 0.000 0.000 0.292 28 T C -2.897 171.657 174.700 -0.244 0.000 1.043 28 T CA -1.587 60.359 62.100 -0.257 0.000 1.003 28 T CB 1.761 70.192 68.868 -0.727 0.000 1.084 28 T HN 0.525 nan 8.240 nan 0.000 0.483 29 P HA 0.415 nan 4.420 nan 0.000 0.276 29 P C -0.866 176.463 177.300 0.048 0.000 1.261 29 P CA -0.682 62.373 63.100 -0.074 0.000 0.800 29 P CB 0.561 32.249 31.700 -0.020 0.000 1.066 30 L N 1.229 122.485 121.223 0.056 0.000 2.349 30 L HA 0.196 4.536 4.340 0.000 0.000 0.275 30 L C 1.233 178.192 176.870 0.148 0.000 1.115 30 L CA 0.072 54.969 54.840 0.096 0.000 0.820 30 L CB -0.398 41.682 42.059 0.034 0.000 1.135 30 L HN 0.287 nan 8.230 nan 0.000 0.445 31 E N 4.136 124.442 120.200 0.177 0.000 2.415 31 E HA -0.001 4.349 4.350 0.000 0.000 0.262 31 E C -1.573 175.067 176.600 0.068 0.000 1.038 31 E CA -1.242 55.221 56.400 0.105 0.000 0.921 31 E CB 0.618 30.358 29.700 0.067 0.000 0.950 31 E HN 0.362 nan 8.360 nan 0.000 0.438 32 P HA -0.135 nan 4.420 nan 0.000 0.216 32 P C 0.910 178.231 177.300 0.034 0.000 1.150 32 P CA 1.262 64.383 63.100 0.035 0.000 0.837 32 P CB 0.296 32.011 31.700 0.026 0.000 0.786 33 E N -0.733 119.490 120.200 0.038 0.000 2.110 33 E HA -0.112 4.238 4.350 0.000 0.000 0.193 33 E C 1.921 178.548 176.600 0.044 0.000 0.988 33 E CA 0.872 57.296 56.400 0.040 0.000 0.804 33 E CB -0.426 29.301 29.700 0.045 0.000 0.745 33 E HN 0.027 nan 8.360 nan 0.000 0.458 34 V N 1.455 121.401 119.914 0.053 0.000 2.295 34 V HA -0.269 3.852 4.120 0.000 0.000 0.246 34 V C 2.232 178.346 176.094 0.034 0.000 1.049 34 V CA 1.484 63.815 62.300 0.050 0.000 1.024 34 V CB -0.355 31.504 31.823 0.059 0.000 0.648 34 V HN 0.297 nan 8.190 nan 0.000 0.447 35 I N -0.255 120.333 120.570 0.031 0.000 2.163 35 I HA -0.359 3.811 4.170 0.000 0.000 0.243 35 I C 2.663 178.792 176.117 0.019 0.000 1.085 35 I CA 2.073 63.386 61.300 0.021 0.000 1.347 35 I CB -0.468 37.544 38.000 0.019 0.000 1.044 35 I HN 0.430 nan 8.210 nan 0.000 0.408 36 Q N 1.020 120.834 119.800 0.023 0.000 2.050 36 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 36 Q C 2.365 178.380 176.000 0.024 0.000 0.980 36 Q CA 2.065 57.882 55.803 0.022 0.000 0.840 36 Q CB -0.106 28.646 28.738 0.023 0.000 0.898 36 Q HN 0.546 nan 8.270 nan 0.000 0.424 37 A N 0.023 122.859 122.820 0.027 0.000 1.908 37 A HA -0.170 4.150 4.320 0.000 0.000 0.218 37 A C 2.221 179.818 177.584 0.021 0.000 1.181 37 A CA 1.743 53.795 52.037 0.026 0.000 0.627 37 A CB -0.862 18.156 19.000 0.031 0.000 0.818 37 A HN 0.322 nan 8.150 nan 0.000 0.445 38 V N -0.501 119.423 119.914 0.017 0.000 2.295 38 V HA -0.236 3.884 4.120 0.000 0.000 0.246 38 V C 2.740 178.845 176.094 0.018 0.000 1.049 38 V CA 2.507 64.814 62.300 0.012 0.000 1.024 38 V CB -1.312 30.514 31.823 0.006 0.000 0.648 38 V HN 0.606 nan 8.190 nan 0.000 0.447 39 T N -0.500 114.065 114.554 0.019 0.000 2.708 39 T HA -0.234 4.117 4.350 0.000 0.000 0.266 39 T C 1.907 176.626 174.700 0.031 0.000 1.037 39 T CA 1.847 63.959 62.100 0.021 0.000 1.146 39 T CB -0.232 68.646 68.868 0.017 0.000 0.865 39 T HN 0.686 nan 8.240 nan 0.000 0.435 40 E N 1.077 121.296 120.200 0.032 0.000 2.058 40 E HA -0.165 4.185 4.350 0.000 0.000 0.194 40 E C 2.425 179.057 176.600 0.054 0.000 0.997 40 E CA 1.212 57.636 56.400 0.041 0.000 0.801 40 E CB -0.261 29.460 29.700 0.034 0.000 0.746 40 E HN 0.449 nan 8.360 nan 0.000 0.450 41 A N 1.191 124.037 122.820 0.044 0.000 1.940 41 A HA -0.193 4.127 4.320 0.000 0.000 0.219 41 A C 2.275 179.909 177.584 0.085 0.000 1.176 41 A CA 1.840 53.907 52.037 0.049 0.000 0.631 41 A CB -0.564 18.450 19.000 0.022 0.000 0.814 41 A HN 0.353 nan 8.150 nan 0.000 0.446 42 M N -1.126 118.519 119.600 0.074 0.000 2.159 42 M HA -0.169 4.311 4.480 0.000 0.000 0.263 42 M C 2.165 178.546 176.300 0.136 0.000 1.063 42 M CA 1.744 57.100 55.300 0.093 0.000 1.110 42 M CB -0.297 32.333 32.600 0.049 0.000 1.374 42 M HN 0.360 nan 8.290 nan 0.000 0.411 43 K N -0.087 120.382 120.400 0.115 0.000 2.044 43 K HA -0.091 4.230 4.320 0.000 0.000 0.204 43 K C 1.545 178.292 176.600 0.244 0.000 1.049 43 K CA 1.124 57.486 56.287 0.125 0.000 0.945 43 K CB 0.140 32.686 32.500 0.077 0.000 0.724 43 K HN 0.384 nan 8.250 nan 0.000 0.440 44 E N -0.962 119.367 120.200 0.214 0.000 2.447 44 E HA 0.119 4.469 4.350 0.000 0.000 0.204 44 E C 0.035 176.715 176.600 0.132 0.000 0.977 44 E CA -0.021 56.502 56.400 0.205 0.000 0.950 44 E CB 1.154 30.917 29.700 0.106 0.000 0.975 44 E HN 0.107 nan 8.360 nan 0.000 0.496 45 A N 1.681 124.570 122.820 0.115 0.000 3.113 45 A HA 0.118 4.438 4.320 0.000 0.000 0.307 45 A C 0.536 178.141 177.584 0.034 0.000 1.025 45 A CA -0.760 51.272 52.037 -0.008 0.000 1.012 45 A CB -0.794 18.198 19.000 -0.014 0.000 1.085 45 A HN 0.454 nan 8.150 nan 0.000 0.519 46 W N -0.199 121.132 121.300 0.052 0.000 3.139 46 W HA 0.273 4.933 4.660 0.000 0.000 0.260 46 W C 0.315 176.890 176.519 0.094 0.000 1.312 46 W CA 0.159 57.536 57.345 0.053 0.000 1.606 46 W CB -0.698 28.788 29.460 0.043 0.000 1.118 46 W HN 0.423 nan 8.180 nan 0.000 0.675 47 G N 2.041 110.594 108.800 -0.412 0.000 2.634 47 G HA2 0.008 3.968 3.960 0.000 0.000 0.255 47 G HA3 0.008 3.968 3.960 0.000 0.000 0.255 47 G C -0.701 174.156 174.900 -0.072 0.000 1.205 47 G CA -0.712 44.236 45.100 -0.254 0.000 0.884 47 G HN 0.198 nan 8.290 nan 0.000 0.549 48 N N 0.705 119.409 118.700 0.006 0.000 2.452 48 N HA 0.220 4.960 4.740 0.000 0.000 0.266 48 N C -1.421 173.997 175.510 -0.152 0.000 1.175 48 N CA -1.185 51.850 53.050 -0.025 0.000 0.945 48 N CB 1.445 39.957 38.487 0.042 0.000 1.063 48 N HN 0.094 nan 8.380 nan 0.000 0.472 49 P HA -0.251 nan 4.420 nan 0.000 0.219 49 P C 0.860 178.075 177.300 -0.141 0.000 1.145 49 P CA 1.156 64.178 63.100 -0.129 0.000 0.813 49 P CB 0.191 31.847 31.700 -0.074 0.000 0.771 50 S N -2.613 113.012 115.700 -0.125 0.000 2.388 50 S HA 0.008 4.478 4.470 0.000 0.000 0.223 50 S C 1.155 175.655 174.600 -0.166 0.000 1.034 50 S CA 0.110 58.243 58.200 -0.111 0.000 0.963 50 S CB -1.074 62.088 63.200 -0.063 0.000 0.827 50 S HN 0.009 nan 8.310 nan 0.000 0.481 51 S N 2.111 117.662 115.700 -0.249 0.000 2.549 51 S HA 0.120 4.590 4.470 0.000 0.000 0.278 51 S C 0.902 175.263 174.600 -0.399 0.000 1.344 51 S CA 0.147 58.139 58.200 -0.347 0.000 1.025 51 S CB 0.567 63.382 63.200 -0.641 0.000 0.851 51 S HN 0.572 nan 8.310 nan 0.000 0.530 52 S N -0.231 115.308 115.700 -0.268 0.000 2.535 52 S HA 0.143 4.614 4.470 0.000 0.000 0.214 52 S C 0.300 174.821 174.600 -0.132 0.000 0.980 52 S CA -0.218 57.882 58.200 -0.167 0.000 0.907 52 S CB -0.244 62.921 63.200 -0.058 0.000 0.790 52 S HN 0.736 nan 8.310 nan 0.000 0.510 53 Y N 0.541 120.790 120.300 -0.086 0.000 2.330 53 Y HA 0.393 4.944 4.550 0.000 0.000 0.341 53 Y C 1.567 177.387 175.900 -0.132 0.000 1.278 53 Y CA -1.332 56.708 58.100 -0.099 0.000 1.453 53 Y CB -0.228 38.163 38.460 -0.115 0.000 1.342 53 Y HN -0.192 nan 8.280 nan 0.000 0.590 54 V N 0.909 120.888 119.914 0.110 0.000 2.231 54 V HA -0.408 3.712 4.120 0.000 0.000 0.250 54 V C 2.513 178.564 176.094 -0.073 0.000 1.058 54 V CA 2.864 65.169 62.300 0.008 0.000 1.022 54 V CB -1.853 29.990 31.823 0.034 0.000 0.640 54 V HN 1.031 nan 8.190 nan 0.000 0.445 55 A N 0.693 123.475 122.820 -0.064 0.000 1.940 55 A HA -0.069 4.251 4.320 0.000 0.000 0.219 55 A C 2.403 179.770 177.584 -0.363 0.000 1.176 55 A CA 2.107 53.954 52.037 -0.317 0.000 0.631 55 A CB -1.302 17.132 19.000 -0.944 0.000 0.814 55 A HN 0.588 nan 8.150 nan 0.000 0.446 56 G N -0.996 107.457 108.800 -0.579 0.000 2.414 56 G HA2 -0.083 3.877 3.960 0.000 0.000 0.215 56 G HA3 -0.083 3.877 3.960 0.000 0.000 0.215 56 G C 1.786 176.443 174.900 -0.406 0.000 1.188 56 G CA 2.067 46.728 45.100 -0.732 0.000 0.783 56 G HN 0.786 nan 8.290 nan 0.000 0.537 57 R N 0.689 120.986 120.500 -0.338 0.000 2.096 57 R HA 0.030 4.370 4.340 0.000 0.000 0.235 57 R C 2.395 178.614 176.300 -0.135 0.000 1.127 57 R CA 2.108 58.092 56.100 -0.194 0.000 0.968 57 R CB -0.927 29.291 30.300 -0.137 0.000 0.861 57 R HN 0.509 nan 8.270 nan 0.000 0.440 58 K N -0.179 120.142 120.400 -0.132 0.000 2.097 58 K HA 0.082 4.402 4.320 0.000 0.000 0.205 58 K C 2.647 179.195 176.600 -0.086 0.000 1.050 58 K CA 1.094 57.330 56.287 -0.085 0.000 0.938 58 K CB -0.187 32.275 32.500 -0.063 0.000 0.718 58 K HN 0.444 nan 8.250 nan 0.000 0.442 59 A N 1.959 124.706 122.820 -0.121 0.000 1.877 59 A HA -0.238 4.083 4.320 0.000 0.000 0.216 59 A C 2.054 179.585 177.584 -0.088 0.000 1.186 59 A CA 1.709 53.686 52.037 -0.101 0.000 0.620 59 A CB -0.448 18.480 19.000 -0.120 0.000 0.822 59 A HN 0.219 nan 8.150 nan 0.000 0.443 60 K N -0.397 119.941 120.400 -0.103 0.000 2.001 60 K HA -0.258 4.062 4.320 0.000 0.000 0.214 60 K C 1.505 178.080 176.600 -0.041 0.000 1.050 60 K CA 2.067 58.311 56.287 -0.073 0.000 0.934 60 K CB -0.393 32.055 32.500 -0.087 0.000 0.718 60 K HN 0.448 nan 8.250 nan 0.000 0.443 61 D N 0.672 121.046 120.400 -0.043 0.000 2.123 61 D HA -0.166 4.475 4.640 0.000 0.000 0.196 61 D C 2.072 178.367 176.300 -0.008 0.000 0.992 61 D CA 1.145 55.133 54.000 -0.020 0.000 0.833 61 D CB -0.218 40.569 40.800 -0.021 0.000 0.954 61 D HN 0.331 nan 8.370 nan 0.000 0.455 62 I N 0.808 121.365 120.570 -0.022 0.000 2.142 62 I HA -0.254 3.916 4.170 0.000 0.000 0.240 62 I C 2.442 178.549 176.117 -0.016 0.000 1.078 62 I CA 0.844 62.133 61.300 -0.017 0.000 1.343 62 I CB -0.107 37.874 38.000 -0.032 0.000 1.046 62 I HN -0.060 nan 8.210 nan 0.000 0.405 63 I N 0.607 121.155 120.570 -0.037 0.000 2.163 63 I HA -0.326 3.844 4.170 0.000 0.000 0.243 63 I C 2.213 178.388 176.117 0.095 0.000 1.085 63 I CA 1.315 62.593 61.300 -0.036 0.000 1.347 63 I CB -0.632 37.339 38.000 -0.049 0.000 1.044 63 I HN 0.298 nan 8.210 nan 0.000 0.408 64 N N 0.468 119.212 118.700 0.074 0.000 2.104 64 N HA -0.155 4.585 4.740 0.000 0.000 0.190 64 N C 1.867 177.437 175.510 0.099 0.000 1.024 64 N CA 1.951 55.055 53.050 0.090 0.000 0.853 64 N CB -0.646 37.869 38.487 0.047 0.000 1.008 64 N HN 0.337 nan 8.380 nan 0.000 0.424 65 T N 0.687 115.287 114.554 0.076 0.000 2.821 65 T HA 0.013 4.364 4.350 0.000 0.000 0.267 65 T C 1.939 176.710 174.700 0.118 0.000 1.046 65 T CA 1.195 63.341 62.100 0.077 0.000 1.139 65 T CB -0.282 68.616 68.868 0.051 0.000 0.871 65 T HN 0.333 nan 8.240 nan 0.000 0.454 66 A N 1.478 124.387 122.820 0.149 0.000 1.969 66 A HA -0.056 4.265 4.320 0.000 0.000 0.218 66 A C 2.309 180.119 177.584 0.377 0.000 1.169 66 A CA 1.384 53.563 52.037 0.237 0.000 0.635 66 A CB -0.503 18.600 19.000 0.171 0.000 0.810 66 A HN 0.355 nan 8.150 nan 0.000 0.445 67 R N -0.569 120.162 120.500 0.386 0.000 2.073 67 R HA -0.095 4.246 4.340 0.000 0.000 0.234 67 R C 2.399 178.767 176.300 0.113 0.000 1.134 67 R CA 1.310 57.551 56.100 0.235 0.000 0.952 67 R CB -0.352 30.063 30.300 0.192 0.000 0.850 67 R HN 0.476 nan 8.270 nan 0.000 0.433 68 A N -0.027 122.859 122.820 0.109 0.000 1.902 68 A HA -0.144 4.176 4.320 0.000 0.000 0.217 68 A C 2.182 179.808 177.584 0.071 0.000 1.181 68 A CA 1.875 53.955 52.037 0.071 0.000 0.623 68 A CB -0.528 18.508 19.000 0.060 0.000 0.818 68 A HN 0.361 nan 8.150 nan 0.000 0.443 69 S N -0.203 115.556 115.700 0.098 0.000 2.353 69 S HA -0.162 4.308 4.470 0.000 0.000 0.222 69 S C 1.801 176.454 174.600 0.088 0.000 1.035 69 S CA 1.708 59.966 58.200 0.096 0.000 1.025 69 S CB -0.463 62.813 63.200 0.126 0.000 0.902 69 S HN 0.382 nan 8.310 nan 0.000 0.440 70 L N 1.566 122.858 121.223 0.114 0.000 2.042 70 L HA -0.092 4.249 4.340 0.000 0.000 0.210 70 L C 2.612 179.494 176.870 0.020 0.000 1.076 70 L CA 1.718 56.605 54.840 0.077 0.000 0.749 70 L CB -1.072 41.032 42.059 0.074 0.000 0.893 70 L HN 0.310 nan 8.230 nan 0.000 0.432 71 A N -0.882 121.951 122.820 0.022 0.000 1.908 71 A HA -0.279 4.041 4.320 0.000 0.000 0.218 71 A C 2.446 180.024 177.584 -0.010 0.000 1.181 71 A CA 2.035 54.080 52.037 0.013 0.000 0.627 71 A CB -0.520 18.497 19.000 0.028 0.000 0.818 71 A HN 0.369 nan 8.150 nan 0.000 0.445 72 K N -1.019 119.382 120.400 0.001 0.000 2.057 72 K HA -0.132 4.188 4.320 0.000 0.000 0.207 72 K C 2.138 178.717 176.600 -0.034 0.000 1.049 72 K CA 1.627 57.908 56.287 -0.011 0.000 0.931 72 K CB -0.245 32.257 32.500 0.004 0.000 0.714 72 K HN 0.560 nan 8.250 nan 0.000 0.440 73 M N 1.173 120.752 119.600 -0.035 0.000 2.144 73 M HA -0.155 4.325 4.480 0.000 0.000 0.260 73 M C 1.578 177.817 176.300 -0.103 0.000 1.067 73 M CA 1.670 56.928 55.300 -0.070 0.000 1.095 73 M CB -0.055 32.489 32.600 -0.094 0.000 1.365 73 M HN 0.299 nan 8.290 nan 0.000 0.406 74 I N -3.815 116.688 120.570 -0.112 0.000 3.974 74 I HA 0.415 4.585 4.170 0.000 0.000 0.334 74 I C 0.874 176.889 176.117 -0.171 0.000 1.437 74 I CA 0.414 61.616 61.300 -0.163 0.000 1.113 74 I CB -0.373 37.492 38.000 -0.225 0.000 1.063 74 I HN 0.435 nan 8.210 nan 0.000 0.400 75 G N 1.496 110.230 108.800 -0.109 0.000 2.198 75 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 75 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 75 G C 0.370 175.218 174.900 -0.086 0.000 1.025 75 G CA 0.142 45.188 45.100 -0.089 0.000 0.769 75 G HN 0.861 nan 8.290 nan 0.000 0.507 76 G N -1.160 107.596 108.800 -0.074 0.000 2.938 76 G HA2 0.712 4.672 3.960 0.000 0.000 0.258 76 G HA3 0.712 4.672 3.960 0.000 0.000 0.258 76 G C -0.307 174.626 174.900 0.055 0.000 1.356 76 G CA -0.793 44.319 45.100 0.021 0.000 1.052 76 G HN 0.377 nan 8.290 nan 0.000 0.550 77 K N 0.163 120.621 120.400 0.097 0.000 2.203 77 K HA 0.345 4.665 4.320 0.000 0.000 0.251 77 K C -1.801 174.825 176.600 0.043 0.000 0.944 77 K CA -1.715 54.602 56.287 0.051 0.000 0.829 77 K CB 2.809 35.331 32.500 0.035 0.000 1.125 77 K HN 0.013 nan 8.250 nan 0.000 0.430 78 P HA -0.253 nan 4.420 nan 0.000 0.217 78 P C 0.460 177.761 177.300 0.002 0.000 1.158 78 P CA 1.583 64.695 63.100 0.020 0.000 0.887 78 P CB 0.235 31.953 31.700 0.031 0.000 0.792 79 Q N -0.912 118.890 119.800 0.004 0.000 2.364 79 Q HA -0.117 4.223 4.340 0.000 0.000 0.209 79 Q C 1.254 177.224 176.000 -0.051 0.000 0.977 79 Q CA 1.108 56.906 55.803 -0.007 0.000 0.885 79 Q CB -0.926 27.811 28.738 -0.001 0.000 0.941 79 Q HN 0.365 nan 8.270 nan 0.000 0.464 80 D N -0.320 120.044 120.400 -0.059 0.000 2.349 80 D HA 0.016 4.656 4.640 0.000 0.000 0.224 80 D C -0.090 176.127 176.300 -0.138 0.000 1.029 80 D CA 0.319 54.225 54.000 -0.156 0.000 0.879 80 D CB 0.412 41.139 40.800 -0.121 0.000 0.906 80 D HN 0.200 nan 8.370 nan 0.000 0.528 81 I N 1.663 122.172 120.570 -0.102 0.000 2.336 81 I HA 0.310 4.481 4.170 0.000 0.000 0.292 81 I C 0.273 176.236 176.117 -0.257 0.000 0.991 81 I CA -0.716 60.479 61.300 -0.175 0.000 1.227 81 I CB 1.280 39.129 38.000 -0.252 0.000 1.366 81 I HN -0.278 nan 8.210 nan 0.000 0.466 82 I N 6.100 126.532 120.570 -0.229 0.000 2.406 82 I HA 0.321 4.492 4.170 0.000 0.000 0.290 82 I C -0.453 175.565 176.117 -0.166 0.000 0.999 82 I CA -0.572 60.639 61.300 -0.149 0.000 1.124 82 I CB 1.542 39.513 38.000 -0.048 0.000 1.289 82 I HN 0.206 nan 8.210 nan 0.000 0.441 83 F N 4.120 124.109 119.950 0.066 0.000 2.399 83 F HA 0.437 4.964 4.527 0.000 0.000 0.342 83 F C 1.005 176.835 175.800 0.050 0.000 1.106 83 F CA -0.174 57.862 58.000 0.061 0.000 1.196 83 F CB 1.295 40.327 39.000 0.053 0.000 1.163 83 F HN 0.434 nan 8.300 nan 0.000 0.547 84 T N -2.521 112.181 114.554 0.246 0.000 2.804 84 T HA 0.337 4.687 4.350 0.000 0.000 0.290 84 T C 0.673 175.446 174.700 0.121 0.000 1.099 84 T CA -0.137 62.048 62.100 0.142 0.000 1.011 84 T CB 1.241 70.166 68.868 0.095 0.000 1.291 84 T HN 0.449 nan 8.240 nan 0.000 0.523 85 S N -0.933 114.812 115.700 0.075 0.000 2.522 85 S HA 0.515 4.985 4.470 0.000 0.000 0.227 85 S C 1.113 175.746 174.600 0.056 0.000 0.986 85 S CA 0.315 58.547 58.200 0.054 0.000 0.929 85 S CB -0.768 62.451 63.200 0.031 0.000 0.769 85 S HN 1.718 nan 8.310 nan 0.000 0.529 86 G N -0.902 107.939 108.800 0.069 0.000 2.324 86 G HA2 0.426 4.387 3.960 0.000 0.000 0.293 86 G HA3 0.426 4.387 3.960 0.000 0.000 0.293 86 G C 0.402 175.342 174.900 0.068 0.000 1.297 86 G CA -0.219 44.926 45.100 0.075 0.000 0.853 86 G HN 0.344 nan 8.290 nan 0.000 0.535 87 G N -0.849 107.989 108.800 0.062 0.000 2.418 87 G HA2 0.012 3.972 3.960 0.000 0.000 0.217 87 G HA3 0.012 3.972 3.960 0.000 0.000 0.217 87 G C 1.728 176.637 174.900 0.015 0.000 1.158 87 G CA 2.557 47.671 45.100 0.024 0.000 0.771 87 G HN 0.888 nan 8.290 nan 0.000 0.545 88 T N 0.289 114.860 114.554 0.028 0.000 2.708 88 T HA -0.112 4.239 4.350 0.000 0.000 0.266 88 T C 2.118 176.830 174.700 0.021 0.000 1.037 88 T CA 1.570 63.693 62.100 0.040 0.000 1.146 88 T CB -0.185 68.719 68.868 0.061 0.000 0.865 88 T HN 0.567 nan 8.240 nan 0.000 0.435 89 E N 0.637 120.849 120.200 0.020 0.000 2.051 89 E HA -0.143 4.207 4.350 0.000 0.000 0.192 89 E C 2.368 178.968 176.600 -0.000 0.000 0.991 89 E CA 1.332 57.736 56.400 0.006 0.000 0.799 89 E CB -0.110 29.598 29.700 0.013 0.000 0.748 89 E HN 0.324 nan 8.360 nan 0.000 0.449 90 S N 0.567 116.278 115.700 0.017 0.000 2.359 90 S HA -0.192 4.278 4.470 0.000 0.000 0.224 90 S C 1.698 176.276 174.600 -0.036 0.000 1.035 90 S CA 1.594 59.802 58.200 0.015 0.000 1.018 90 S CB -0.514 62.721 63.200 0.060 0.000 0.876 90 S HN 0.381 nan 8.310 nan 0.000 0.448 91 N N 1.069 119.756 118.700 -0.020 0.000 2.084 91 N HA -0.045 4.695 4.740 0.000 0.000 0.190 91 N C 1.700 177.148 175.510 -0.104 0.000 1.030 91 N CA 1.006 54.019 53.050 -0.061 0.000 0.849 91 N CB -0.166 38.335 38.487 0.023 0.000 1.012 91 N HN 0.383 nan 8.380 nan 0.000 0.423 92 N N 0.971 119.639 118.700 -0.053 0.000 2.166 92 N HA -0.142 4.598 4.740 0.000 0.000 0.186 92 N C 1.809 177.297 175.510 -0.037 0.000 1.019 92 N CA 0.676 53.700 53.050 -0.045 0.000 0.856 92 N CB -0.139 38.329 38.487 -0.032 0.000 0.993 92 N HN 0.152 nan 8.380 nan 0.000 0.426 93 L N 1.588 122.781 121.223 -0.051 0.000 2.046 93 L HA -0.117 4.223 4.340 0.000 0.000 0.208 93 L C 2.159 178.989 176.870 -0.066 0.000 1.077 93 L CA 1.348 56.172 54.840 -0.026 0.000 0.747 93 L CB -0.641 41.399 42.059 -0.033 0.000 0.896 93 L HN -0.109 nan 8.230 nan 0.000 0.432 94 V N -0.207 119.565 119.914 -0.237 0.000 2.295 94 V HA -0.294 3.826 4.120 0.000 0.000 0.246 94 V C 2.540 178.452 176.094 -0.303 0.000 1.049 94 V CA 1.743 63.747 62.300 -0.494 0.000 1.024 94 V CB -0.648 30.645 31.823 -0.883 0.000 0.648 94 V HN 0.362 nan 8.190 nan 0.000 0.447 95 I N 0.265 120.722 120.570 -0.188 0.000 2.163 95 I HA -0.267 3.903 4.170 0.000 0.000 0.243 95 I C 2.468 178.606 176.117 0.035 0.000 1.085 95 I CA 2.445 63.703 61.300 -0.070 0.000 1.347 95 I CB -1.496 36.400 38.000 -0.174 0.000 1.044 95 I HN 0.506 nan 8.210 nan 0.000 0.408 96 H N 0.532 119.580 119.070 -0.037 0.000 2.321 96 H HA -0.155 4.401 4.556 0.000 0.000 0.300 96 H C 2.546 177.917 175.328 0.072 0.000 1.087 96 H CA 2.236 58.300 56.048 0.027 0.000 1.319 96 H CB 0.013 29.792 29.762 0.029 0.000 1.379 96 H HN 0.168 nan 8.280 nan 0.000 0.501 97 S N -1.245 114.506 115.700 0.085 0.000 2.399 97 S HA -0.162 4.308 4.470 0.000 0.000 0.231 97 S C 2.036 176.682 174.600 0.076 0.000 1.022 97 S CA 1.676 59.957 58.200 0.135 0.000 0.983 97 S CB -0.541 62.762 63.200 0.173 0.000 0.803 97 S HN 0.665 nan 8.310 nan 0.000 0.480 98 T N 1.411 115.980 114.554 0.024 0.000 2.777 98 T HA -0.033 4.317 4.350 0.000 0.000 0.266 98 T C 1.826 176.500 174.700 -0.044 0.000 1.040 98 T CA 1.404 63.510 62.100 0.010 0.000 1.141 98 T CB -0.431 68.431 68.868 -0.009 0.000 0.868 98 T HN 0.262 nan 8.240 nan 0.000 0.444 99 V N 1.618 121.519 119.914 -0.021 0.000 2.295 99 V HA -0.167 3.953 4.120 0.000 0.000 0.246 99 V C 2.660 178.559 176.094 -0.325 0.000 1.049 99 V CA 1.724 63.927 62.300 -0.162 0.000 1.024 99 V CB -0.545 31.212 31.823 -0.110 0.000 0.648 99 V HN 0.247 nan 8.190 nan 0.000 0.447 100 R N 0.016 120.335 120.500 -0.302 0.000 2.096 100 R HA -0.172 4.168 4.340 0.000 0.000 0.235 100 R C 2.291 178.288 176.300 -0.505 0.000 1.127 100 R CA 2.196 58.082 56.100 -0.356 0.000 0.968 100 R CB -1.576 28.510 30.300 -0.357 0.000 0.861 100 R HN 0.589 nan 8.270 nan 0.000 0.440 101 C N -0.322 118.752 119.300 -0.377 0.000 2.429 101 C HA -0.084 4.376 4.460 0.000 0.000 0.277 101 C C 2.499 177.431 174.990 -0.096 0.000 1.262 101 C CA 0.847 59.733 59.018 -0.221 0.000 1.733 101 C CB -1.524 26.309 27.740 0.156 0.000 2.010 101 C HN 0.634 nan 8.230 nan 0.000 0.483 102 F N 0.838 120.654 119.950 -0.223 0.000 2.102 102 F HA -0.095 4.432 4.527 0.000 0.000 0.298 102 F C 2.339 178.083 175.800 -0.093 0.000 1.105 102 F CA 2.369 60.265 58.000 -0.173 0.000 1.239 102 F CB -0.866 37.986 39.000 -0.246 0.000 0.991 102 F HN 0.427 nan 8.300 nan 0.000 0.474 103 H N -0.612 118.445 119.070 -0.023 0.000 2.387 103 H HA -0.122 4.434 4.556 0.000 0.000 0.299 103 H C 1.994 177.196 175.328 -0.210 0.000 1.090 103 H CA 1.058 57.026 56.048 -0.134 0.000 1.332 103 H CB -0.011 29.731 29.762 -0.033 0.000 1.386 103 H HN 0.277 nan 8.280 nan 0.000 0.516 104 E N 0.817 120.947 120.200 -0.117 0.000 2.204 104 E HA -0.147 4.203 4.350 0.000 0.000 0.194 104 E C 1.899 178.441 176.600 -0.096 0.000 0.989 104 E CA 0.795 57.124 56.400 -0.119 0.000 0.824 104 E CB 0.015 29.608 29.700 -0.177 0.000 0.756 104 E HN 0.661 nan 8.360 nan 0.000 0.477 105 Q N -0.152 119.563 119.800 -0.142 0.000 2.331 105 Q HA -0.044 4.296 4.340 0.000 0.000 0.203 105 Q C 1.936 177.813 176.000 -0.206 0.000 0.944 105 Q CA 0.536 56.256 55.803 -0.139 0.000 0.892 105 Q CB 0.262 28.924 28.738 -0.127 0.000 0.983 105 Q HN 0.123 nan 8.270 nan 0.000 0.482 106 Q N -0.670 118.945 119.800 -0.309 0.000 2.269 106 Q HA 0.006 4.346 4.340 0.000 0.000 0.201 106 Q C 1.597 177.505 176.000 -0.154 0.000 0.946 106 Q CA 1.006 56.637 55.803 -0.286 0.000 0.877 106 Q CB 0.224 28.718 28.738 -0.407 0.000 0.963 106 Q HN 0.229 nan 8.270 nan 0.000 0.472 107 T N 0.926 115.408 114.554 -0.121 0.000 3.043 107 T HA 0.116 4.466 4.350 0.000 0.000 0.263 107 T C 1.781 176.448 174.700 -0.055 0.000 1.094 107 T CA 0.172 62.227 62.100 -0.075 0.000 1.127 107 T CB 0.154 68.987 68.868 -0.058 0.000 0.905 107 T HN 0.094 nan 8.240 nan 0.000 0.490 108 L N 0.770 121.959 121.223 -0.058 0.000 2.270 108 L HA 0.044 4.384 4.340 0.000 0.000 0.210 108 L C 3.189 180.037 176.870 -0.038 0.000 1.104 108 L CA 1.023 55.842 54.840 -0.035 0.000 0.804 108 L CB -0.399 41.647 42.059 -0.021 0.000 0.937 108 L HN 0.269 nan 8.230 nan 0.000 0.450 109 Q N 0.117 119.884 119.800 -0.055 0.000 2.083 109 Q HA 0.095 4.435 4.340 0.000 0.000 0.198 109 Q C 1.344 177.321 176.000 -0.038 0.000 0.969 109 Q CA 1.241 57.017 55.803 -0.045 0.000 0.838 109 Q CB -1.146 27.558 28.738 -0.057 0.000 0.900 109 Q HN 0.515 nan 8.270 nan 0.000 0.436 121 G N 1.393 110.238 108.800 0.075 0.000 2.948 121 G HA2 0.091 4.052 3.960 0.000 0.000 0.174 121 G HA3 0.091 4.052 3.960 0.000 0.000 0.174 121 G C 0.222 175.186 174.900 0.107 0.000 1.839 121 G CA 0.801 45.943 45.100 0.071 0.000 0.908 121 G HN 0.095 nan 8.290 nan 0.000 0.419 122 T N 1.379 116.025 114.554 0.153 0.000 2.814 122 T HA 0.491 4.841 4.350 0.000 0.000 0.297 122 T C -0.025 174.880 174.700 0.342 0.000 0.956 122 T CA 0.021 62.251 62.100 0.216 0.000 1.123 122 T CB 0.115 69.119 68.868 0.228 0.000 0.902 122 T HN 0.245 nan 8.240 nan 0.000 0.528 123 R N 4.954 125.538 120.500 0.140 0.000 2.711 123 R HA 0.471 4.811 4.340 0.000 0.000 0.284 123 R C -2.429 173.500 176.300 -0.618 0.000 0.968 123 R CA -2.214 53.842 56.100 -0.072 0.000 0.924 123 R CB 1.266 31.565 30.300 -0.001 0.000 1.162 123 R HN 0.424 nan 8.270 nan 0.000 0.465 124 P HA -0.111 nan 4.420 nan 0.000 0.266 124 P C -1.158 175.863 177.300 -0.464 0.000 1.195 124 P CA 0.493 62.821 63.100 -1.287 0.000 0.768 124 P CB 0.690 31.780 31.700 -1.015 0.000 0.838 125 H N 2.667 121.432 119.070 -0.508 0.000 2.495 125 H HA 0.440 4.997 4.556 0.000 0.000 0.348 125 H C -1.287 173.839 175.328 -0.336 0.000 1.113 125 H CA -0.674 55.227 56.048 -0.244 0.000 1.195 125 H CB 0.642 30.302 29.762 -0.171 0.000 1.521 125 H HN 0.183 nan 8.280 nan 0.000 0.509 126 F N 4.017 123.485 119.950 -0.803 0.000 2.522 126 F HA 0.458 4.985 4.527 0.000 0.000 0.324 126 F C 0.005 175.342 175.800 -0.771 0.000 1.077 126 F CA -0.801 56.821 58.000 -0.630 0.000 0.944 126 F CB 1.654 40.407 39.000 -0.412 0.000 1.175 126 F HN 0.354 nan 8.300 nan 0.000 0.468 127 I N 1.643 122.052 120.570 -0.269 0.000 2.418 127 I HA 0.482 4.653 4.170 0.000 0.000 0.287 127 I C -0.066 175.978 176.117 -0.121 0.000 1.008 127 I CA -0.121 61.060 61.300 -0.198 0.000 1.104 127 I CB 2.046 39.999 38.000 -0.079 0.000 1.264 127 I HN 0.631 nan 8.210 nan 0.000 0.438 128 T N 4.458 118.906 114.554 -0.176 0.000 2.626 128 T HA 0.584 4.935 4.350 0.000 0.000 0.279 128 T C -1.061 173.630 174.700 -0.015 0.000 0.983 128 T CA -0.471 61.573 62.100 -0.092 0.000 1.059 128 T CB 1.414 70.206 68.868 -0.128 0.000 1.396 128 T HN 0.781 nan 8.240 nan 0.000 0.519 129 C N 0.403 119.744 119.300 0.068 0.000 2.630 129 C HA 0.790 5.250 4.460 0.000 0.000 0.346 129 C C 2.117 177.228 174.990 0.202 0.000 1.245 129 C CA 0.390 59.475 59.018 0.112 0.000 1.804 129 C CB 0.559 28.341 27.740 0.071 0.000 2.279 129 C HN 1.018 nan 8.230 nan 0.000 0.498 130 T N -0.773 113.880 114.554 0.165 0.000 3.118 130 T HA -0.050 4.300 4.350 0.000 0.000 0.260 130 T C 0.901 175.647 174.700 0.076 0.000 1.139 130 T CA 1.325 63.505 62.100 0.133 0.000 1.085 130 T CB -0.667 68.242 68.868 0.069 0.000 0.934 130 T HN 1.628 nan 8.240 nan 0.000 0.518 131 V N -2.200 117.760 119.914 0.076 0.000 3.214 131 V HA 0.391 4.511 4.120 0.000 0.000 0.330 131 V C 0.247 176.382 176.094 0.067 0.000 1.403 131 V CA -0.973 61.358 62.300 0.051 0.000 1.143 131 V CB -0.312 31.535 31.823 0.039 0.000 1.098 131 V HN 0.125 nan 8.190 nan 0.000 0.463 132 E N 1.421 121.680 120.200 0.098 0.000 2.425 132 E HA 0.087 4.437 4.350 0.000 0.000 0.258 132 E C 0.061 176.733 176.600 0.120 0.000 1.151 132 E CA 0.052 56.524 56.400 0.120 0.000 0.958 132 E CB 0.419 30.206 29.700 0.145 0.000 0.968 132 E HN 0.624 nan 8.360 nan 0.000 0.451 133 H N 1.583 120.683 119.070 0.050 0.000 2.771 133 H HA -0.044 4.512 4.556 0.000 0.000 0.364 133 H C 0.373 175.724 175.328 0.038 0.000 1.133 133 H CA -0.074 55.998 56.048 0.040 0.000 1.423 133 H CB 0.866 30.654 29.762 0.044 0.000 1.425 133 H HN 0.345 nan 8.280 nan 0.000 0.606 134 D N 1.871 122.043 120.400 -0.379 0.000 2.172 134 D HA -0.200 4.440 4.640 0.000 0.000 0.196 134 D C 1.947 178.278 176.300 0.053 0.000 0.999 134 D CA 2.016 55.918 54.000 -0.162 0.000 0.856 134 D CB -0.277 40.377 40.800 -0.245 0.000 0.934 134 D HN 0.603 nan 8.370 nan 0.000 0.453 135 S N -0.687 115.200 115.700 0.311 0.000 2.603 135 S HA -0.023 4.447 4.470 0.000 0.000 0.229 135 S C 1.628 176.310 174.600 0.138 0.000 0.972 135 S CA 0.168 58.505 58.200 0.227 0.000 0.935 135 S CB 0.103 63.450 63.200 0.245 0.000 0.769 135 S HN 0.130 nan 8.310 nan 0.000 0.536 136 I N 0.908 121.567 120.570 0.150 0.000 3.366 136 I HA 0.247 4.418 4.170 0.000 0.000 0.267 136 I C 2.602 178.770 176.117 0.085 0.000 1.149 136 I CA 0.254 61.611 61.300 0.096 0.000 1.436 136 I CB -0.833 37.246 38.000 0.132 0.000 1.379 136 I HN 0.306 nan 8.210 nan 0.000 0.460 137 R N 1.339 121.913 120.500 0.124 0.000 2.073 137 R HA -0.122 4.218 4.340 0.000 0.000 0.234 137 R C 2.314 178.679 176.300 0.107 0.000 1.134 137 R CA 1.510 57.712 56.100 0.170 0.000 0.952 137 R CB -0.170 30.185 30.300 0.092 0.000 0.850 137 R HN 0.234 nan 8.270 nan 0.000 0.433 138 L N 0.761 122.010 121.223 0.045 0.000 2.056 138 L HA -0.077 4.264 4.340 0.000 0.000 0.207 138 L C -0.657 176.231 176.870 0.031 0.000 1.078 138 L CA 0.973 55.827 54.840 0.024 0.000 0.749 138 L CB -1.302 40.753 42.059 -0.007 0.000 0.901 138 L HN 0.272 nan 8.230 nan 0.000 0.433 139 P HA -0.178 nan 4.420 nan 0.000 0.216 139 P C 1.930 179.214 177.300 -0.028 0.000 1.153 139 P CA 1.508 64.595 63.100 -0.021 0.000 0.848 139 P CB 0.066 31.732 31.700 -0.057 0.000 0.787 140 L N -0.182 121.001 121.223 -0.067 0.000 2.056 140 L HA -0.138 4.202 4.340 0.000 0.000 0.207 140 L C 2.713 179.618 176.870 0.057 0.000 1.078 140 L CA 1.570 56.333 54.840 -0.128 0.000 0.749 140 L CB -1.051 40.912 42.059 -0.161 0.000 0.901 140 L HN -0.026 nan 8.230 nan 0.000 0.433 141 E N -0.792 119.502 120.200 0.157 0.000 2.118 141 E HA -0.294 4.056 4.350 0.000 0.000 0.195 141 E C 2.031 178.690 176.600 0.099 0.000 0.992 141 E CA 1.457 57.936 56.400 0.132 0.000 0.804 141 E CB -0.168 29.564 29.700 0.054 0.000 0.741 141 E HN 0.495 nan 8.360 nan 0.000 0.458 142 H N 0.877 119.943 119.070 -0.007 0.000 2.319 142 H HA -0.096 4.460 4.556 0.000 0.000 0.299 142 H C 2.007 177.326 175.328 -0.015 0.000 1.092 142 H CA 1.636 57.677 56.048 -0.012 0.000 1.302 142 H CB -0.201 29.552 29.762 -0.016 0.000 1.373 142 H HN 0.046 nan 8.280 nan 0.000 0.497 143 L N -0.549 120.667 121.223 -0.011 0.000 2.079 143 L HA -0.179 4.161 4.340 0.000 0.000 0.210 143 L C 2.522 179.346 176.870 -0.076 0.000 1.081 143 L CA 1.090 55.876 54.840 -0.089 0.000 0.752 143 L CB -0.431 41.555 42.059 -0.121 0.000 0.896 143 L HN 0.240 nan 8.230 nan 0.000 0.433 144 V N -0.105 119.791 119.914 -0.030 0.000 2.307 144 V HA -0.248 3.872 4.120 0.000 0.000 0.245 144 V C 2.326 178.408 176.094 -0.021 0.000 1.045 144 V CA 1.783 64.086 62.300 0.005 0.000 1.024 144 V CB -0.496 31.369 31.823 0.069 0.000 0.651 144 V HN 0.466 nan 8.190 nan 0.000 0.449 145 E N 0.164 120.337 120.200 -0.044 0.000 2.118 145 E HA -0.237 4.113 4.350 0.000 0.000 0.195 145 E C 1.619 178.164 176.600 -0.092 0.000 0.992 145 E CA 1.507 57.873 56.400 -0.057 0.000 0.804 145 E CB -0.190 29.478 29.700 -0.054 0.000 0.741 145 E HN 0.575 nan 8.360 nan 0.000 0.458 146 D N -0.005 120.296 120.400 -0.166 0.000 2.349 146 D HA -0.026 4.614 4.640 0.000 0.000 0.224 146 D C 0.029 176.286 176.300 -0.072 0.000 1.029 146 D CA 0.289 54.195 54.000 -0.157 0.000 0.879 146 D CB 0.184 40.824 40.800 -0.267 0.000 0.906 146 D HN 0.099 nan 8.370 nan 0.000 0.528 147 Q N -0.999 118.774 119.800 -0.045 0.000 2.494 147 Q HA -0.164 4.176 4.340 0.000 0.000 0.266 147 Q C 0.703 176.710 176.000 0.013 0.000 1.053 147 Q CA 0.006 55.805 55.803 -0.007 0.000 1.029 147 Q CB -1.740 26.997 28.738 -0.001 0.000 1.423 147 Q HN 0.226 nan 8.270 nan 0.000 0.516 148 V N -1.562 118.356 119.914 0.006 0.000 3.174 148 V HA 0.289 4.409 4.120 0.000 0.000 0.254 148 V C 0.730 176.858 176.094 0.057 0.000 1.120 148 V CA 1.462 63.794 62.300 0.053 0.000 1.114 148 V CB 0.825 32.677 31.823 0.048 0.000 0.756 148 V HN 0.498 nan 8.190 nan 0.000 0.467 149 A N -0.688 122.150 122.820 0.030 0.000 2.610 149 A HA 0.709 5.029 4.320 0.000 0.000 0.291 149 A C -1.152 176.467 177.584 0.057 0.000 1.086 149 A CA -0.640 51.425 52.037 0.047 0.000 0.677 149 A CB 1.354 20.436 19.000 0.136 0.000 1.278 149 A HN 0.201 nan 8.150 nan 0.000 0.414 150 E N -0.211 120.049 120.200 0.100 0.000 2.195 150 E HA 0.633 4.983 4.350 0.000 0.000 0.271 150 E C -1.407 175.277 176.600 0.140 0.000 0.923 150 E CA -0.764 55.723 56.400 0.145 0.000 0.790 150 E CB 2.323 32.137 29.700 0.190 0.000 1.155 150 E HN 0.399 nan 8.360 nan 0.000 0.402 151 V N 1.877 121.834 119.914 0.071 0.000 2.733 151 V HA 0.280 4.400 4.120 0.000 0.000 0.306 151 V C -0.554 175.465 176.094 -0.124 0.000 1.084 151 V CA -0.846 61.355 62.300 -0.164 0.000 0.905 151 V CB 2.305 33.902 31.823 -0.376 0.000 1.010 151 V HN 0.683 nan 8.190 nan 0.000 0.424 152 T N 4.999 119.449 114.554 -0.173 0.000 2.749 152 T HA 0.591 4.941 4.350 0.000 0.000 0.287 152 T C -0.630 173.953 174.700 -0.195 0.000 0.970 152 T CA 0.023 62.111 62.100 -0.021 0.000 0.980 152 T CB 0.215 69.160 68.868 0.128 0.000 0.924 152 T HN 0.314 nan 8.240 nan 0.000 0.456 153 F N 2.836 122.808 119.950 0.037 0.000 2.371 153 F HA 0.390 4.917 4.527 0.000 0.000 0.363 153 F C 0.407 176.222 175.800 0.026 0.000 1.122 153 F CA -0.901 57.112 58.000 0.022 0.000 1.129 153 F CB 0.686 39.693 39.000 0.011 0.000 1.173 153 F HN 0.204 nan 8.300 nan 0.000 0.489 154 V N 5.794 125.785 119.914 0.129 0.000 2.546 154 V HA 0.272 4.392 4.120 0.000 0.000 0.284 154 V C -2.046 174.102 176.094 0.089 0.000 1.050 154 V CA -1.909 60.446 62.300 0.091 0.000 0.981 154 V CB 1.133 32.987 31.823 0.053 0.000 0.990 154 V HN 0.483 nan 8.190 nan 0.000 0.474 155 P HA 0.237 nan 4.420 nan 0.000 0.275 155 P C -0.523 176.794 177.300 0.030 0.000 1.228 155 P CA -0.167 62.962 63.100 0.048 0.000 0.786 155 P CB 0.685 32.406 31.700 0.036 0.000 0.927 156 V N -0.435 119.492 119.914 0.021 0.000 3.036 156 V HA 0.373 4.493 4.120 0.000 0.000 0.308 156 V C 0.550 176.635 176.094 -0.014 0.000 1.070 156 V CA -0.655 61.646 62.300 0.002 0.000 1.056 156 V CB 1.060 32.884 31.823 0.003 0.000 1.084 156 V HN 0.492 nan 8.190 nan 0.000 0.471 157 S N 1.969 117.644 115.700 -0.042 0.000 2.429 157 S HA 0.292 4.762 4.470 0.000 0.000 0.292 157 S C 1.491 176.052 174.600 -0.065 0.000 1.183 157 S CA 0.149 58.313 58.200 -0.059 0.000 1.088 157 S CB -0.129 63.012 63.200 -0.097 0.000 1.018 157 S HN 1.356 nan 8.310 nan 0.000 0.511 158 K N 3.785 124.167 120.400 -0.029 0.000 2.521 158 K HA -0.100 4.220 4.320 0.000 0.000 0.198 158 K C 1.349 177.943 176.600 -0.009 0.000 1.046 158 K CA 2.191 58.474 56.287 -0.007 0.000 0.931 158 K CB -0.911 31.593 32.500 0.007 0.000 0.764 158 K HN 0.603 nan 8.250 nan 0.000 0.487 159 V N 1.478 121.349 119.914 -0.071 0.000 3.064 159 V HA -0.104 4.016 4.120 0.000 0.000 0.215 159 V C 1.812 177.653 176.094 -0.422 0.000 1.167 159 V CA 0.689 62.916 62.300 -0.121 0.000 1.286 159 V CB 0.040 31.788 31.823 -0.126 0.000 1.103 159 V HN 0.691 nan 8.190 nan 0.000 0.510 160 N N 1.579 119.910 118.700 -0.615 0.000 2.223 160 N HA -0.061 4.679 4.740 0.000 0.000 0.185 160 N C 1.416 176.610 175.510 -0.527 0.000 1.016 160 N CA 1.224 53.689 53.050 -0.975 0.000 0.863 160 N CB -0.569 37.610 38.487 -0.515 0.000 0.983 160 N HN 0.800 nan 8.380 nan 0.000 0.429 161 G N 0.720 109.371 108.800 -0.250 0.000 2.324 161 G HA2 -0.262 3.698 3.960 0.000 0.000 0.292 161 G HA3 -0.262 3.698 3.960 0.000 0.000 0.292 161 G C -0.632 174.222 174.900 -0.077 0.000 1.079 161 G CA -0.059 44.985 45.100 -0.093 0.000 1.026 161 G HN 0.456 nan 8.290 nan 0.000 0.506 162 Q N -1.154 118.593 119.800 -0.088 0.000 2.359 162 Q HA 0.572 4.912 4.340 0.000 0.000 0.274 162 Q C 0.546 176.524 176.000 -0.036 0.000 1.074 162 Q CA -0.883 54.888 55.803 -0.054 0.000 0.810 162 Q CB 3.056 31.751 28.738 -0.071 0.000 1.342 162 Q HN 0.730 nan 8.270 nan 0.000 0.427 163 V N -0.744 119.162 119.914 -0.013 0.000 3.051 163 V HA 0.283 4.404 4.120 0.000 0.000 0.306 163 V C -0.124 175.964 176.094 -0.010 0.000 1.083 163 V CA -0.375 61.923 62.300 -0.003 0.000 1.104 163 V CB 0.618 32.447 31.823 0.010 0.000 1.027 163 V HN 0.717 nan 8.190 nan 0.000 0.483 164 E N 1.219 121.415 120.200 -0.005 0.000 2.151 164 E HA 0.379 4.730 4.350 0.000 0.000 0.275 164 E C 0.633 177.233 176.600 0.001 0.000 0.936 164 E CA -0.716 55.679 56.400 -0.007 0.000 0.777 164 E CB 2.036 31.731 29.700 -0.009 0.000 1.108 164 E HN 0.505 nan 8.360 nan 0.000 0.401 165 V N 3.101 123.015 119.914 -0.000 0.000 2.392 165 V HA -0.287 3.833 4.120 0.000 0.000 0.249 165 V C 1.601 177.700 176.094 0.007 0.000 1.059 165 V CA 1.857 64.159 62.300 0.004 0.000 1.051 165 V CB -0.483 31.341 31.823 0.003 0.000 0.658 165 V HN 0.636 nan 8.190 nan 0.000 0.455 166 E N 0.242 120.445 120.200 0.005 0.000 2.110 166 E HA -0.193 4.157 4.350 0.000 0.000 0.193 166 E C 1.944 178.551 176.600 0.012 0.000 0.988 166 E CA 1.367 57.771 56.400 0.007 0.000 0.804 166 E CB -0.368 29.335 29.700 0.005 0.000 0.745 166 E HN 0.592 nan 8.360 nan 0.000 0.458 167 D N -0.033 120.374 120.400 0.013 0.000 2.144 167 D HA -0.111 4.529 4.640 0.000 0.000 0.199 167 D C 1.917 178.232 176.300 0.026 0.000 0.984 167 D CA 0.756 54.768 54.000 0.020 0.000 0.834 167 D CB -0.113 40.700 40.800 0.021 0.000 0.955 167 D HN 0.223 nan 8.370 nan 0.000 0.465 168 I N 0.502 121.086 120.570 0.023 0.000 2.202 168 I HA -0.223 3.947 4.170 0.000 0.000 0.242 168 I C 2.352 178.487 176.117 0.030 0.000 1.091 168 I CA 0.710 62.026 61.300 0.026 0.000 1.368 168 I CB -0.110 37.902 38.000 0.020 0.000 1.058 168 I HN -0.046 nan 8.210 nan 0.000 0.410 169 L N 0.400 121.636 121.223 0.022 0.000 2.093 169 L HA -0.157 4.183 4.340 0.000 0.000 0.208 169 L C 2.731 179.613 176.870 0.021 0.000 1.085 169 L CA 1.227 56.080 54.840 0.021 0.000 0.755 169 L CB -0.807 41.261 42.059 0.014 0.000 0.904 169 L HN 0.218 nan 8.230 nan 0.000 0.435 170 A N -0.005 122.827 122.820 0.020 0.000 2.067 170 A HA 0.025 4.345 4.320 0.000 0.000 0.219 170 A C 2.345 179.941 177.584 0.020 0.000 1.158 170 A CA 1.360 53.407 52.037 0.016 0.000 0.661 170 A CB -0.447 18.561 19.000 0.014 0.000 0.801 170 A HN 0.385 nan 8.150 nan 0.000 0.452 171 A N -0.670 122.174 122.820 0.039 0.000 2.218 171 A HA 0.425 4.745 4.320 0.000 0.000 0.209 171 A C 0.799 178.434 177.584 0.086 0.000 1.168 171 A CA 0.040 52.117 52.037 0.066 0.000 0.804 171 A CB -0.323 18.739 19.000 0.103 0.000 0.834 171 A HN 0.205 nan 8.150 nan 0.000 0.482 172 V N 1.472 121.422 119.914 0.060 0.000 2.655 172 V HA 0.164 4.284 4.120 0.000 0.000 0.300 172 V C 0.589 176.672 176.094 -0.018 0.000 1.044 172 V CA 0.399 62.733 62.300 0.057 0.000 1.095 172 V CB 0.353 32.199 31.823 0.039 0.000 0.952 172 V HN 0.608 nan 8.190 nan 0.000 0.485 173 R N 4.146 124.618 120.500 -0.047 0.000 2.930 173 R HA 0.411 4.751 4.340 0.000 0.000 0.257 173 R C -2.070 174.209 176.300 -0.034 0.000 1.107 173 R CA -1.769 54.269 56.100 -0.104 0.000 0.999 173 R CB 0.563 30.703 30.300 -0.266 0.000 1.209 173 R HN 0.279 nan 8.270 nan 0.000 0.486 174 P HA -0.137 nan 4.420 nan 0.000 0.218 174 P C 0.866 178.196 177.300 0.050 0.000 1.149 174 P CA 1.393 64.502 63.100 0.015 0.000 0.817 174 P CB 0.146 31.856 31.700 0.017 0.000 0.785 175 T N -5.919 108.660 114.554 0.042 0.000 3.129 175 T HA 0.064 4.414 4.350 0.000 0.000 0.251 175 T C 0.730 175.436 174.700 0.009 0.000 1.117 175 T CA 0.030 62.178 62.100 0.079 0.000 1.034 175 T CB -1.251 67.633 68.868 0.026 0.000 0.968 175 T HN -0.073 nan 8.240 nan 0.000 0.526 176 T N 1.582 116.171 114.554 0.058 0.000 2.871 176 T HA 0.121 4.471 4.350 0.000 0.000 0.296 176 T C 0.948 175.606 174.700 -0.070 0.000 0.998 176 T CA -0.299 61.850 62.100 0.082 0.000 1.162 176 T CB 0.438 69.411 68.868 0.175 0.000 0.947 176 T HN 0.436 nan 8.240 nan 0.000 0.536 177 C N 3.110 122.254 119.300 -0.259 0.000 2.800 177 C HA 0.534 4.994 4.460 0.000 0.000 0.379 177 C C 0.282 175.134 174.990 -0.230 0.000 1.304 177 C CA -0.370 58.492 59.018 -0.260 0.000 1.960 177 C CB -0.388 27.074 27.740 -0.464 0.000 2.599 177 C HN 0.751 nan 8.230 nan 0.000 0.578 178 L N -0.117 120.908 121.223 -0.331 0.000 2.505 178 L HA 0.724 5.064 4.340 0.000 0.000 0.259 178 L C -1.504 175.322 176.870 -0.072 0.000 0.952 178 L CA -0.192 54.561 54.840 -0.145 0.000 0.840 178 L CB 1.784 43.752 42.059 -0.151 0.000 1.358 178 L HN -0.108 nan 8.230 nan 0.000 0.409 179 V N 2.690 122.620 119.914 0.026 0.000 2.384 179 V HA 0.624 4.744 4.120 0.000 0.000 0.287 179 V C -0.271 175.886 176.094 0.106 0.000 1.020 179 V CA -0.346 61.977 62.300 0.039 0.000 0.850 179 V CB 1.643 33.488 31.823 0.036 0.000 0.987 179 V HN 0.819 nan 8.190 nan 0.000 0.436 180 T N 6.784 121.404 114.554 0.111 0.000 2.815 180 T HA 0.688 5.038 4.350 0.000 0.000 0.289 180 T C -1.067 173.686 174.700 0.087 0.000 1.000 180 T CA -0.387 61.821 62.100 0.180 0.000 0.958 180 T CB 0.271 69.319 68.868 0.300 0.000 0.944 180 T HN 0.350 nan 8.240 nan 0.000 0.442 181 I N 6.460 127.051 120.570 0.034 0.000 2.534 181 I HA 0.323 4.493 4.170 0.000 0.000 0.288 181 I C 0.549 176.653 176.117 -0.021 0.000 1.077 181 I CA -1.036 60.273 61.300 0.015 0.000 1.051 181 I CB 2.011 40.018 38.000 0.011 0.000 1.234 181 I HN 0.837 nan 8.210 nan 0.000 0.425 182 M N 5.007 124.609 119.600 0.004 0.000 2.252 182 M HA 0.143 4.623 4.480 0.000 0.000 0.329 182 M C 0.756 177.045 176.300 -0.019 0.000 1.101 182 M CA 0.459 55.754 55.300 -0.008 0.000 1.117 182 M CB 1.129 33.748 32.600 0.032 0.000 1.563 182 M HN 0.671 nan 8.290 nan 0.000 0.445 183 L N 2.580 123.783 121.223 -0.033 0.000 2.056 183 L HA 0.150 4.491 4.340 0.000 0.000 0.207 183 L C 0.783 177.650 176.870 -0.006 0.000 1.078 183 L CA 1.359 56.182 54.840 -0.028 0.000 0.749 183 L CB -0.015 42.020 42.059 -0.039 0.000 0.901 183 L HN 0.967 nan 8.230 nan 0.000 0.433 184 A N -0.384 122.440 122.820 0.006 0.000 2.435 184 A HA 0.314 4.634 4.320 0.000 0.000 0.304 184 A C -0.762 176.841 177.584 0.032 0.000 1.064 184 A CA -0.710 51.340 52.037 0.021 0.000 0.727 184 A CB 0.645 19.660 19.000 0.024 0.000 1.284 184 A HN 0.196 nan 8.150 nan 0.000 0.415 185 N N 1.745 120.468 118.700 0.038 0.000 2.447 185 N HA -0.059 4.681 4.740 0.000 0.000 0.263 185 N C 0.616 176.154 175.510 0.047 0.000 1.226 185 N CA 0.395 53.471 53.050 0.043 0.000 0.906 185 N CB 0.402 38.917 38.487 0.048 0.000 1.060 185 N HN 0.801 nan 8.380 nan 0.000 0.468 186 N N 2.462 121.193 118.700 0.051 0.000 2.244 186 N HA -0.147 4.593 4.740 0.000 0.000 0.183 186 N C 0.239 175.772 175.510 0.039 0.000 1.016 186 N CA 1.076 54.158 53.050 0.054 0.000 0.866 186 N CB 0.388 38.921 38.487 0.076 0.000 0.980 186 N HN 0.557 nan 8.380 nan 0.000 0.430 187 E N -0.762 119.455 120.200 0.029 0.000 2.076 187 E HA -0.064 4.286 4.350 0.000 0.000 0.190 187 E C 1.978 178.587 176.600 0.014 0.000 0.979 187 E CA 1.299 57.706 56.400 0.011 0.000 0.807 187 E CB -0.308 29.392 29.700 -0.000 0.000 0.761 187 E HN 0.443 nan 8.360 nan 0.000 0.454 188 T N -4.159 110.416 114.554 0.033 0.000 3.014 188 T HA 0.328 4.678 4.350 0.000 0.000 0.250 188 T C 1.666 176.401 174.700 0.059 0.000 1.060 188 T CA 0.536 62.664 62.100 0.048 0.000 1.040 188 T CB 0.516 69.439 68.868 0.091 0.000 0.971 188 T HN 0.260 nan 8.240 nan 0.000 0.497 189 G N 0.966 109.800 108.800 0.056 0.000 2.199 189 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 189 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 189 G C 0.157 175.097 174.900 0.065 0.000 0.982 189 G CA 0.001 45.135 45.100 0.056 0.000 0.632 189 G HN 0.706 nan 8.290 nan 0.000 0.529 190 V N 3.042 123.007 119.914 0.084 0.000 2.599 190 V HA 0.189 4.310 4.120 0.000 0.000 0.300 190 V C 1.209 177.335 176.094 0.052 0.000 1.034 190 V CA -0.287 62.066 62.300 0.089 0.000 1.115 190 V CB 0.762 32.655 31.823 0.116 0.000 0.934 190 V HN 0.279 nan 8.190 nan 0.000 0.485 191 I N 6.668 127.264 120.570 0.044 0.000 2.533 191 I HA 0.158 4.328 4.170 0.000 0.000 0.284 191 I C 0.501 176.626 176.117 0.014 0.000 1.109 191 I CA -0.174 61.140 61.300 0.024 0.000 1.412 191 I CB 0.630 38.642 38.000 0.021 0.000 1.396 191 I HN 0.482 nan 8.210 nan 0.000 0.543 192 M N 8.743 128.347 119.600 0.007 0.000 2.247 192 M HA 0.280 4.760 4.480 0.000 0.000 0.326 192 M C -1.889 174.410 176.300 -0.003 0.000 1.134 192 M CA -2.670 52.631 55.300 0.001 0.000 1.136 192 M CB -0.028 32.573 32.600 0.001 0.000 1.454 192 M HN 0.263 nan 8.290 nan 0.000 0.467 193 P HA 0.147 nan 4.420 nan 0.000 0.214 193 P C 0.658 177.955 177.300 -0.005 0.000 1.826 193 P CA -0.151 62.946 63.100 -0.005 0.000 0.977 193 P CB -0.192 31.505 31.700 -0.005 0.000 1.930 194 I N 0.294 120.858 120.570 -0.009 0.000 2.208 194 I HA -0.211 3.959 4.170 0.000 0.000 0.245 194 I C 2.252 178.365 176.117 -0.008 0.000 1.097 194 I CA 1.379 62.673 61.300 -0.011 0.000 1.363 194 I CB -1.914 36.073 38.000 -0.023 0.000 1.051 194 I HN 0.120 nan 8.210 nan 0.000 0.413 195 S N 0.544 116.238 115.700 -0.011 0.000 2.353 195 S HA -0.183 4.288 4.470 0.000 0.000 0.222 195 S C 1.866 176.464 174.600 -0.004 0.000 1.035 195 S CA 1.265 59.460 58.200 -0.009 0.000 1.025 195 S CB -0.183 63.010 63.200 -0.011 0.000 0.902 195 S HN 0.454 nan 8.310 nan 0.000 0.440 196 E N 0.833 121.031 120.200 -0.003 0.000 2.110 196 E HA -0.050 4.301 4.350 0.000 0.000 0.193 196 E C 2.086 178.688 176.600 0.003 0.000 0.988 196 E CA 0.685 57.085 56.400 -0.000 0.000 0.804 196 E CB -0.385 29.314 29.700 -0.001 0.000 0.745 196 E HN 0.514 nan 8.360 nan 0.000 0.458 197 I N 0.926 121.499 120.570 0.004 0.000 2.179 197 I HA -0.276 3.894 4.170 0.000 0.000 0.242 197 I C 2.463 178.587 176.117 0.012 0.000 1.088 197 I CA 0.970 62.275 61.300 0.009 0.000 1.357 197 I CB -0.241 37.765 38.000 0.011 0.000 1.051 197 I HN -0.042 nan 8.210 nan 0.000 0.409 198 S N 0.211 115.918 115.700 0.011 0.000 2.359 198 S HA -0.249 4.221 4.470 0.000 0.000 0.224 198 S C 2.085 176.690 174.600 0.010 0.000 1.035 198 S CA 1.615 59.824 58.200 0.014 0.000 1.018 198 S CB -0.393 62.813 63.200 0.010 0.000 0.876 198 S HN 0.378 nan 8.310 nan 0.000 0.448 199 R N 1.167 121.670 120.500 0.005 0.000 2.083 199 R HA -0.045 4.295 4.340 0.000 0.000 0.237 199 R C 2.280 178.583 176.300 0.005 0.000 1.137 199 R CA 1.451 57.553 56.100 0.003 0.000 0.951 199 R CB -0.142 30.158 30.300 0.001 0.000 0.851 199 R HN 0.288 nan 8.270 nan 0.000 0.434 200 R N -0.052 120.451 120.500 0.006 0.000 2.148 200 R HA 0.028 4.368 4.340 0.000 0.000 0.223 200 R C 2.192 178.498 176.300 0.010 0.000 1.088 200 R CA 0.674 56.778 56.100 0.007 0.000 0.985 200 R CB -0.035 30.269 30.300 0.007 0.000 0.880 200 R HN 0.276 nan 8.270 nan 0.000 0.451 201 I N 1.313 121.890 120.570 0.012 0.000 2.353 201 I HA -0.212 3.958 4.170 0.000 0.000 0.248 201 I C 2.323 178.447 176.117 0.013 0.000 1.119 201 I CA 1.291 62.601 61.300 0.015 0.000 1.417 201 I CB -0.701 37.312 38.000 0.022 0.000 1.078 201 I HN 0.142 nan 8.210 nan 0.000 0.421 202 K N 1.358 121.764 120.400 0.010 0.000 2.063 202 K HA -0.168 4.152 4.320 0.000 0.000 0.208 202 K C 2.199 178.802 176.600 0.005 0.000 1.048 202 K CA 1.649 57.940 56.287 0.007 0.000 0.928 202 K CB 0.018 32.520 32.500 0.004 0.000 0.713 202 K HN 0.233 nan 8.250 nan 0.000 0.442 203 A N 1.077 123.900 122.820 0.005 0.000 1.873 203 A HA -0.133 4.187 4.320 0.000 0.000 0.215 203 A C 2.029 179.616 177.584 0.006 0.000 1.186 203 A CA 1.311 53.351 52.037 0.004 0.000 0.616 203 A CB -0.649 18.354 19.000 0.004 0.000 0.823 203 A HN 0.390 nan 8.150 nan 0.000 0.442 204 L N 0.513 121.741 121.223 0.007 0.000 2.131 204 L HA -0.158 4.182 4.340 0.000 0.000 0.210 204 L C 1.705 178.580 176.870 0.009 0.000 1.092 204 L CA 2.085 56.930 54.840 0.008 0.000 0.759 204 L CB -0.843 41.223 42.059 0.011 0.000 0.903 204 L HN 0.322 nan 8.230 nan 0.000 0.435 205 N N -0.482 118.223 118.700 0.009 0.000 2.223 205 N HA -0.163 4.577 4.740 0.000 0.000 0.185 205 N C 1.711 177.225 175.510 0.007 0.000 1.016 205 N CA 1.107 54.163 53.050 0.010 0.000 0.863 205 N CB -0.193 38.300 38.487 0.010 0.000 0.983 205 N HN 0.482 nan 8.380 nan 0.000 0.429 206 Q N 0.656 120.459 119.800 0.005 0.000 2.135 206 Q HA -0.029 4.311 4.340 0.000 0.000 0.204 206 Q C 2.266 178.268 176.000 0.004 0.000 0.981 206 Q CA 0.831 56.636 55.803 0.004 0.000 0.856 206 Q CB -0.361 28.379 28.738 0.002 0.000 0.902 206 Q HN 0.499 nan 8.270 nan 0.000 0.425 207 I N 0.200 120.773 120.570 0.005 0.000 2.233 207 I HA -0.213 3.957 4.170 0.000 0.000 0.243 207 I C 2.549 178.669 176.117 0.005 0.000 1.093 207 I CA 0.786 62.089 61.300 0.004 0.000 1.380 207 I CB -0.223 37.779 38.000 0.004 0.000 1.067 207 I HN 0.112 nan 8.210 nan 0.000 0.413 208 R N 0.920 121.424 120.500 0.007 0.000 2.096 208 R HA -0.189 4.151 4.340 0.000 0.000 0.240 208 R C 2.437 178.742 176.300 0.008 0.000 1.139 208 R CA 1.723 57.828 56.100 0.009 0.000 0.952 208 R CB -0.573 29.734 30.300 0.013 0.000 0.854 208 R HN 0.381 nan 8.270 nan 0.000 0.436 209 A N 0.967 123.792 122.820 0.007 0.000 1.972 209 A HA -0.114 4.206 4.320 0.000 0.000 0.219 209 A C 2.306 179.892 177.584 0.004 0.000 1.169 209 A CA 1.639 53.679 52.037 0.006 0.000 0.635 209 A CB -0.541 18.462 19.000 0.005 0.000 0.810 209 A HN 0.432 nan 8.150 nan 0.000 0.446 210 A N -0.261 122.561 122.820 0.004 0.000 1.969 210 A HA 0.007 4.327 4.320 0.000 0.000 0.218 210 A C 1.987 179.573 177.584 0.002 0.000 1.169 210 A CA 1.685 53.723 52.037 0.002 0.000 0.635 210 A CB -0.499 18.502 19.000 0.002 0.000 0.810 210 A HN 0.543 nan 8.150 nan 0.000 0.445 211 S N -0.934 114.768 115.700 0.003 0.000 2.614 211 S HA 0.412 4.882 4.470 0.000 0.000 0.230 211 S C 1.171 175.773 174.600 0.004 0.000 0.952 211 S CA 0.385 58.587 58.200 0.003 0.000 0.949 211 S CB -0.119 63.083 63.200 0.004 0.000 0.786 211 S HN 1.604 nan 8.310 nan 0.000 0.478 212 G N 1.620 110.422 108.800 0.003 0.000 2.198 212 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 212 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 212 G C -0.103 174.800 174.900 0.005 0.000 1.025 212 G CA 0.085 45.186 45.100 0.002 0.000 0.769 212 G HN 0.519 nan 8.290 nan 0.000 0.507 213 L N 1.145 122.373 121.223 0.009 0.000 2.343 213 L HA 0.570 4.910 4.340 0.000 0.000 0.275 213 L C -1.334 175.547 176.870 0.018 0.000 1.056 213 L CA -2.313 52.537 54.840 0.016 0.000 0.804 213 L CB 1.624 43.694 42.059 0.019 0.000 1.203 213 L HN -0.001 nan 8.230 nan 0.000 0.440 214 P HA 0.166 nan 4.420 nan 0.000 0.279 214 P C -0.943 176.375 177.300 0.030 0.000 1.252 214 P CA -0.832 62.284 63.100 0.027 0.000 0.811 214 P CB 1.037 32.758 31.700 0.035 0.000 1.035 215 R N 1.234 121.750 120.500 0.026 0.000 2.538 215 R HA 0.169 4.509 4.340 0.000 0.000 0.282 215 R C -0.500 175.817 176.300 0.028 0.000 1.009 215 R CA -0.052 56.062 56.100 0.023 0.000 1.063 215 R CB -0.094 30.217 30.300 0.019 0.000 0.945 215 R HN 0.244 nan 8.270 nan 0.000 0.414 216 V N 7.133 127.061 119.914 0.023 0.000 2.461 216 V HA 0.174 4.294 4.120 0.000 0.000 0.275 216 V C 0.588 176.706 176.094 0.040 0.000 1.047 216 V CA -0.279 62.033 62.300 0.019 0.000 0.955 216 V CB 1.046 32.879 31.823 0.016 0.000 0.988 216 V HN 0.647 nan 8.190 nan 0.000 0.471 217 L N 5.017 126.281 121.223 0.069 0.000 2.416 217 L HA 0.665 5.005 4.340 0.000 0.000 0.262 217 L C -0.509 176.459 176.870 0.163 0.000 1.093 217 L CA -0.783 54.136 54.840 0.132 0.000 0.801 217 L CB 1.787 44.004 42.059 0.263 0.000 1.191 217 L HN 0.320 nan 8.230 nan 0.000 0.459 218 V N 0.269 120.303 119.914 0.200 0.000 2.531 218 V HA 0.369 4.489 4.120 0.000 0.000 0.301 218 V C -0.575 175.719 176.094 0.333 0.000 1.034 218 V CA -0.642 61.778 62.300 0.201 0.000 0.865 218 V CB 1.499 33.387 31.823 0.108 0.000 0.995 218 V HN 0.691 nan 8.190 nan 0.000 0.424 219 H N 2.810 122.011 119.070 0.219 0.000 2.622 219 H HA 0.670 5.226 4.556 0.000 0.000 0.363 219 H C -1.404 174.002 175.328 0.131 0.000 1.151 219 H CA -0.281 55.910 56.048 0.237 0.000 1.184 219 H CB 2.500 32.352 29.762 0.151 0.000 1.643 219 H HN 0.643 nan 8.280 nan 0.000 0.531 220 T N 2.951 117.078 114.554 -0.712 0.000 2.921 220 T HA 0.074 4.424 4.350 0.000 0.000 0.297 220 T C -1.173 173.121 174.700 -0.677 0.000 1.013 220 T CA -0.838 60.922 62.100 -0.566 0.000 0.990 220 T CB 1.015 69.764 68.868 -0.198 0.000 1.023 220 T HN 0.662 nan 8.240 nan 0.000 0.447 221 D N 3.901 124.056 120.400 -0.408 0.000 2.374 221 D HA 0.389 5.030 4.640 0.000 0.000 0.240 221 D C 0.726 176.979 176.300 -0.077 0.000 1.229 221 D CA -0.415 53.511 54.000 -0.122 0.000 0.895 221 D CB 0.947 41.756 40.800 0.015 0.000 1.046 221 D HN 0.621 nan 8.370 nan 0.000 0.498 222 A N 3.581 126.368 122.820 -0.054 0.000 2.337 222 A HA 0.379 4.699 4.320 0.000 0.000 0.227 222 A C 1.964 179.542 177.584 -0.011 0.000 1.259 222 A CA 0.548 52.561 52.037 -0.040 0.000 0.870 222 A CB -0.128 18.842 19.000 -0.050 0.000 0.927 222 A HN 0.604 nan 8.150 nan 0.000 0.497 223 A N -0.428 122.389 122.820 -0.005 0.000 1.971 223 A HA -0.249 4.071 4.320 0.000 0.000 0.222 223 A C 1.996 179.589 177.584 0.015 0.000 1.182 223 A CA 1.895 53.933 52.037 0.002 0.000 0.649 223 A CB -0.279 18.683 19.000 -0.063 0.000 0.818 223 A HN 0.444 nan 8.150 nan 0.000 0.458 224 Q N -1.502 118.304 119.800 0.009 0.000 2.424 224 Q HA 0.252 4.593 4.340 0.000 0.000 0.204 224 Q C 2.145 178.164 176.000 0.031 0.000 0.933 224 Q CA 0.982 56.800 55.803 0.025 0.000 0.929 224 Q CB -0.252 28.503 28.738 0.028 0.000 1.037 224 Q HN 0.682 nan 8.270 nan 0.000 0.511 225 A N 0.252 123.078 122.820 0.010 0.000 1.903 225 A HA 0.080 4.400 4.320 0.000 0.000 0.213 225 A C 1.055 178.628 177.584 -0.017 0.000 1.185 225 A CA 0.051 52.086 52.037 -0.002 0.000 0.628 225 A CB -0.300 18.686 19.000 -0.023 0.000 0.830 225 A HN 0.281 nan 8.150 nan 0.000 0.446 226 L N -0.101 121.089 121.223 -0.055 0.000 2.540 226 L HA 0.287 4.627 4.340 0.000 0.000 0.276 226 L C 1.575 178.388 176.870 -0.095 0.000 1.212 226 L CA 0.862 55.601 54.840 -0.169 0.000 0.893 226 L CB -0.060 41.763 42.059 -0.394 0.000 1.138 226 L HN 0.639 nan 8.230 nan 0.000 0.491 227 G N 2.431 111.186 108.800 -0.076 0.000 2.179 227 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 227 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 227 G C 0.894 175.880 174.900 0.142 0.000 0.977 227 G CA 0.592 45.744 45.100 0.085 0.000 0.641 227 G HN 0.722 nan 8.290 nan 0.000 0.533 228 K N -1.120 119.331 120.400 0.085 0.000 2.511 228 K HA 0.249 4.569 4.320 0.000 0.000 0.209 228 K C 0.857 177.493 176.600 0.060 0.000 1.301 228 K CA 0.122 56.462 56.287 0.089 0.000 0.967 228 K CB 1.263 33.807 32.500 0.074 0.000 1.109 228 K HN 0.326 nan 8.250 nan 0.000 0.561 229 R N 1.416 121.934 120.500 0.030 0.000 2.561 229 R HA 0.198 4.538 4.340 0.000 0.000 0.266 229 R C -1.404 174.887 176.300 -0.014 0.000 1.091 229 R CA -0.678 55.429 56.100 0.012 0.000 0.927 229 R CB 1.651 31.957 30.300 0.009 0.000 1.240 229 R HN -0.078 nan 8.270 nan 0.000 0.449 230 R N 3.156 123.644 120.500 -0.019 0.000 2.494 230 R HA 0.054 4.394 4.340 0.000 0.000 0.291 230 R C -1.206 175.061 176.300 -0.054 0.000 0.953 230 R CA 0.506 56.582 56.100 -0.039 0.000 1.098 230 R CB 0.402 30.680 30.300 -0.035 0.000 0.911 230 R HN 0.306 nan 8.270 nan 0.000 0.407 231 V N 5.615 125.483 119.914 -0.077 0.000 2.376 231 V HA 0.190 4.310 4.120 0.000 0.000 0.287 231 V C -0.259 175.765 176.094 -0.117 0.000 1.015 231 V CA -0.590 61.651 62.300 -0.098 0.000 0.834 231 V CB 1.503 33.255 31.823 -0.118 0.000 1.001 231 V HN 0.747 nan 8.190 nan 0.000 0.428 232 D N 3.621 123.953 120.400 -0.114 0.000 2.549 232 D HA 0.245 4.886 4.640 0.000 0.000 0.251 232 D C 0.882 177.090 176.300 -0.154 0.000 1.153 232 D CA -0.384 53.541 54.000 -0.125 0.000 0.861 232 D CB 2.618 43.367 40.800 -0.085 0.000 1.207 232 D HN 0.382 nan 8.370 nan 0.000 0.543 233 V N 1.900 121.672 119.914 -0.236 0.000 2.759 233 V HA -0.092 4.028 4.120 0.000 0.000 0.256 233 V C 1.634 177.650 176.094 -0.131 0.000 1.080 233 V CA 1.021 63.156 62.300 -0.275 0.000 1.101 233 V CB -0.288 31.177 31.823 -0.597 0.000 0.698 233 V HN 0.379 nan 8.190 nan 0.000 0.477 234 E N 1.065 121.210 120.200 -0.092 0.000 2.072 234 E HA -0.161 4.189 4.350 0.000 0.000 0.190 234 E C 1.940 178.515 176.600 -0.041 0.000 0.982 234 E CA 1.728 58.100 56.400 -0.046 0.000 0.803 234 E CB -0.375 29.302 29.700 -0.037 0.000 0.755 234 E HN 0.815 nan 8.360 nan 0.000 0.453 235 D N 0.398 120.768 120.400 -0.052 0.000 2.144 235 D HA -0.089 4.551 4.640 0.000 0.000 0.200 235 D C 1.994 178.271 176.300 -0.039 0.000 0.978 235 D CA 0.727 54.702 54.000 -0.041 0.000 0.833 235 D CB 0.002 40.774 40.800 -0.046 0.000 0.961 235 D HN 0.059 nan 8.370 nan 0.000 0.470 236 L N -0.795 120.396 121.223 -0.053 0.000 2.217 236 L HA 0.151 4.491 4.340 0.000 0.000 0.211 236 L C 1.999 178.855 176.870 -0.023 0.000 1.107 236 L CA 0.729 55.543 54.840 -0.044 0.000 0.783 236 L CB -0.406 41.613 42.059 -0.066 0.000 0.919 236 L HN 0.350 nan 8.230 nan 0.000 0.442 237 G N 0.398 109.186 108.800 -0.020 0.000 2.175 237 G HA2 -0.281 3.680 3.960 0.000 0.000 0.265 237 G HA3 -0.281 3.680 3.960 0.000 0.000 0.265 237 G C 0.466 175.378 174.900 0.021 0.000 0.979 237 G CA 0.418 45.518 45.100 -0.000 0.000 0.663 237 G HN 0.310 nan 8.290 nan 0.000 0.533 238 V N -2.966 116.968 119.914 0.033 0.000 3.133 238 V HA 0.606 4.727 4.120 0.000 0.000 0.305 238 V C 1.079 177.243 176.094 0.117 0.000 1.084 238 V CA 0.412 62.758 62.300 0.077 0.000 1.089 238 V CB 1.312 33.186 31.823 0.085 0.000 1.073 238 V HN 0.075 nan 8.190 nan 0.000 0.477 239 D N 0.502 120.942 120.400 0.067 0.000 2.301 239 D HA 0.203 4.843 4.640 0.000 0.000 0.206 239 D C -0.163 175.913 176.300 -0.374 0.000 0.979 239 D CA 1.277 55.160 54.000 -0.195 0.000 0.874 239 D CB 0.404 40.989 40.800 -0.359 0.000 0.968 239 D HN 0.553 nan 8.370 nan 0.000 0.510 240 F N 0.278 120.352 119.950 0.207 0.000 2.601 240 F HA 0.488 5.016 4.527 0.000 0.000 0.309 240 F C -0.524 175.506 175.800 0.382 0.000 1.089 240 F CA -1.021 57.139 58.000 0.267 0.000 0.940 240 F CB 2.543 41.701 39.000 0.263 0.000 1.273 240 F HN -0.340 nan 8.300 nan 0.000 0.450 241 L N 1.541 123.118 121.223 0.591 0.000 2.493 241 L HA 0.627 4.967 4.340 0.000 0.000 0.265 241 L C -1.051 175.991 176.870 0.287 0.000 0.954 241 L CA -0.142 54.878 54.840 0.300 0.000 0.844 241 L CB 2.205 44.331 42.059 0.111 0.000 1.302 241 L HN 0.608 nan 8.230 nan 0.000 0.405 242 T N 5.789 120.482 114.554 0.232 0.000 2.817 242 T HA 0.548 4.898 4.350 0.000 0.000 0.293 242 T C -0.166 174.607 174.700 0.123 0.000 0.964 242 T CA 0.089 62.315 62.100 0.209 0.000 1.085 242 T CB 0.472 69.484 68.868 0.240 0.000 0.921 242 T HN 0.344 nan 8.240 nan 0.000 0.502 243 I N 3.251 123.902 120.570 0.136 0.000 2.406 243 I HA 0.438 4.608 4.170 0.000 0.000 0.290 243 I C -0.619 175.616 176.117 0.196 0.000 0.999 243 I CA -0.980 60.423 61.300 0.170 0.000 1.124 243 I CB 1.928 40.041 38.000 0.187 0.000 1.289 243 I HN 0.247 nan 8.210 nan 0.000 0.441 244 V N 5.633 125.686 119.914 0.233 0.000 2.349 244 V HA 0.260 4.380 4.120 0.000 0.000 0.284 244 V C 1.152 177.263 176.094 0.027 0.000 1.014 244 V CA -0.386 61.983 62.300 0.115 0.000 0.826 244 V CB 1.096 32.910 31.823 -0.016 0.000 1.009 244 V HN 1.025 nan 8.190 nan 0.000 0.431 245 G N 3.310 112.048 108.800 -0.102 0.000 2.513 245 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 245 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 245 G C 1.102 175.718 174.900 -0.472 0.000 1.160 245 G CA 1.787 46.594 45.100 -0.488 0.000 0.767 245 G HN 1.102 nan 8.290 nan 0.000 0.571 246 H N -0.757 118.168 119.070 -0.241 0.000 2.563 246 H HA 0.316 4.872 4.556 0.000 0.000 0.272 246 H C 1.871 177.114 175.328 -0.141 0.000 1.005 246 H CA 0.805 56.741 56.048 -0.186 0.000 1.171 246 H CB 0.283 29.978 29.762 -0.112 0.000 1.351 246 H HN 0.176 nan 8.280 nan 0.000 0.602 247 K N 0.781 120.999 120.400 -0.302 0.000 2.356 247 K HA 0.056 4.376 4.320 0.000 0.000 0.195 247 K C -0.096 176.550 176.600 0.077 0.000 1.037 247 K CA 0.240 56.441 56.287 -0.145 0.000 1.014 247 K CB 0.300 32.748 32.500 -0.087 0.000 0.815 247 K HN 0.594 nan 8.250 nan 0.000 0.507 248 F N -2.162 117.780 119.950 -0.012 0.000 2.831 248 F HA 0.334 4.861 4.527 0.000 0.000 0.355 248 F C -0.716 175.239 175.800 0.257 0.000 1.341 248 F CA -1.341 56.735 58.000 0.127 0.000 1.201 248 F CB -0.410 38.666 39.000 0.128 0.000 1.058 248 F HN -0.064 nan 8.300 nan 0.000 0.514 249 Y N -0.559 119.743 120.300 0.003 0.000 4.409 249 Y HA -0.220 4.331 4.550 0.000 0.000 0.228 249 Y C 1.231 177.083 175.900 -0.080 0.000 1.108 249 Y CA 0.365 58.459 58.100 -0.010 0.000 1.955 249 Y CB -1.443 37.025 38.460 0.013 0.000 1.615 249 Y HN 0.675 nan 8.280 nan 0.000 0.665 250 G N -0.603 108.101 108.800 -0.159 0.000 2.601 250 G HA2 0.720 4.680 3.960 0.000 0.000 0.317 250 G HA3 0.720 4.680 3.960 0.000 0.000 0.317 250 G C -2.538 172.282 174.900 -0.132 0.000 1.246 250 G CA -1.467 43.511 45.100 -0.202 0.000 1.012 250 G HN -0.043 nan 8.290 nan 0.000 0.494 251 P HA 0.215 nan 4.420 nan 0.000 0.275 251 P C -0.081 177.192 177.300 -0.045 0.000 1.266 251 P CA -0.596 62.472 63.100 -0.054 0.000 0.793 251 P CB 0.819 32.498 31.700 -0.037 0.000 1.074 252 R N 0.796 121.274 120.500 -0.036 0.000 4.160 252 R HA 0.159 4.499 4.340 0.000 0.000 0.216 252 R C 0.692 177.000 176.300 0.012 0.000 2.009 252 R CA 0.148 56.234 56.100 -0.023 0.000 1.664 252 R CB -1.716 28.528 30.300 -0.095 0.000 1.216 252 R HN 0.568 nan 8.270 nan 0.000 0.648 253 I N -4.720 115.865 120.570 0.025 0.000 3.436 253 I HA 0.874 5.045 4.170 0.000 0.000 0.296 253 I C 0.358 176.529 176.117 0.090 0.000 1.143 253 I CA -1.168 60.166 61.300 0.056 0.000 1.009 253 I CB 2.066 40.099 38.000 0.055 0.000 1.301 253 I HN -0.049 nan 8.210 nan 0.000 0.503 254 G N -0.281 108.600 108.800 0.135 0.000 2.815 254 G HA2 0.850 4.810 3.960 0.000 0.000 0.305 254 G HA3 0.850 4.810 3.960 0.000 0.000 0.305 254 G C -1.852 173.173 174.900 0.208 0.000 1.277 254 G CA -0.331 44.865 45.100 0.160 0.000 0.795 254 G HN 1.181 nan 8.290 nan 0.000 0.528 255 A N -1.660 121.256 122.820 0.160 0.000 2.581 255 A HA 0.807 5.127 4.320 0.000 0.000 0.290 255 A C -2.278 175.355 177.584 0.082 0.000 1.119 255 A CA -0.476 51.618 52.037 0.095 0.000 0.670 255 A CB 1.693 20.695 19.000 0.004 0.000 1.280 255 A HN 1.905 nan 8.150 nan 0.000 0.425 256 L N 0.232 121.481 121.223 0.044 0.000 2.438 256 L HA 0.683 5.024 4.340 0.000 0.000 0.270 256 L C -1.340 175.583 176.870 0.089 0.000 0.972 256 L CA -0.386 54.512 54.840 0.096 0.000 0.831 256 L CB 1.750 43.851 42.059 0.071 0.000 1.273 256 L HN 0.868 nan 8.230 nan 0.000 0.405 257 Y N 5.252 125.570 120.300 0.030 0.000 2.308 257 Y HA 0.726 5.276 4.550 0.000 0.000 0.329 257 Y C -1.201 174.706 175.900 0.011 0.000 1.111 257 Y CA -0.461 57.632 58.100 -0.012 0.000 1.179 257 Y CB 1.371 39.825 38.460 -0.010 0.000 1.201 257 Y HN 0.370 nan 8.280 nan 0.000 0.483 258 V N 7.784 127.218 119.914 -0.801 0.000 2.488 258 V HA 0.306 4.427 4.120 0.000 0.000 0.293 258 V C -0.335 175.145 176.094 -1.024 0.000 1.027 258 V CA -1.108 60.724 62.300 -0.779 0.000 0.862 258 V CB 1.269 32.821 31.823 -0.452 0.000 1.008 258 V HN 0.817 nan 8.190 nan 0.000 0.428 259 R N 3.751 123.606 120.500 -1.075 0.000 2.488 259 R HA 0.231 4.571 4.340 0.000 0.000 0.317 259 R C 1.127 177.190 176.300 -0.395 0.000 0.941 259 R CA 1.227 56.950 56.100 -0.628 0.000 1.076 259 R CB -0.083 30.033 30.300 -0.307 0.000 0.917 259 R HN 1.274 nan 8.270 nan 0.000 0.407 260 G N 3.784 112.418 108.800 -0.277 0.000 2.395 260 G HA2 -0.278 3.682 3.960 0.000 0.000 0.292 260 G HA3 -0.278 3.682 3.960 0.000 0.000 0.292 260 G C 0.162 174.936 174.900 -0.210 0.000 0.953 260 G CA 0.411 45.402 45.100 -0.181 0.000 1.207 260 G HN 0.644 nan 8.290 nan 0.000 0.503 261 V N 0.379 120.125 119.914 -0.281 0.000 2.584 261 V HA 0.375 4.495 4.120 0.000 0.000 0.303 261 V C 1.799 177.801 176.094 -0.154 0.000 1.035 261 V CA 2.241 64.340 62.300 -0.336 0.000 1.172 261 V CB 0.476 31.980 31.823 -0.533 0.000 0.896 261 V HN 2.356 nan 8.190 nan 0.000 0.486 262 G N 2.661 111.395 108.800 -0.110 0.000 2.176 262 G HA2 -0.242 3.718 3.960 0.000 0.000 0.253 262 G HA3 -0.242 3.718 3.960 0.000 0.000 0.253 262 G C 0.488 175.391 174.900 0.005 0.000 0.979 262 G CA 1.139 46.272 45.100 0.055 0.000 0.641 262 G HN 1.476 nan 8.290 nan 0.000 0.530 263 K N -0.754 119.620 120.400 -0.043 0.000 2.642 263 K HA 0.724 5.044 4.320 0.000 0.000 0.214 263 K C 2.083 178.650 176.600 -0.055 0.000 1.451 263 K CA 0.787 57.052 56.287 -0.035 0.000 0.917 263 K CB -0.482 31.999 32.500 -0.032 0.000 1.779 263 K HN 0.436 nan 8.250 nan 0.000 0.447 264 L N 1.852 123.024 121.223 -0.086 0.000 2.179 264 L HA 0.151 4.491 4.340 0.000 0.000 0.208 264 L C 0.204 176.999 176.870 -0.126 0.000 1.096 264 L CA 0.941 55.724 54.840 -0.096 0.000 0.779 264 L CB 0.490 42.482 42.059 -0.111 0.000 0.922 264 L HN 0.327 nan 8.230 nan 0.000 0.443 265 T N 1.039 115.486 114.554 -0.179 0.000 2.879 265 T HA 0.369 4.720 4.350 0.000 0.000 0.290 265 T C -2.557 172.040 174.700 -0.172 0.000 0.993 265 T CA -1.068 60.898 62.100 -0.224 0.000 0.975 265 T CB 2.528 71.123 68.868 -0.456 0.000 0.981 265 T HN -0.108 nan 8.240 nan 0.000 0.439 266 P HA 0.548 nan 4.420 nan 0.000 0.277 266 P C -1.263 175.999 177.300 -0.062 0.000 1.240 266 P CA -0.718 62.341 63.100 -0.069 0.000 0.798 266 P CB 1.218 32.965 31.700 0.079 0.000 0.979 267 L N 3.148 124.231 121.223 -0.233 0.000 2.541 267 L HA 0.407 4.747 4.340 0.000 0.000 0.266 267 L C -1.686 175.089 176.870 -0.159 0.000 0.966 267 L CA -0.713 54.043 54.840 -0.141 0.000 0.871 267 L CB 0.918 42.727 42.059 -0.416 0.000 1.232 267 L HN 0.198 nan 8.230 nan 0.000 0.408 268 Y N 6.223 126.639 120.300 0.193 0.000 2.326 268 Y HA 0.596 5.146 4.550 0.000 0.000 0.337 268 Y C -1.950 174.105 175.900 0.257 0.000 1.023 268 Y CA -1.841 56.402 58.100 0.238 0.000 1.143 268 Y CB 1.029 39.601 38.460 0.187 0.000 1.183 268 Y HN 0.459 nan 8.280 nan 0.000 0.485 269 P HA 0.124 nan 4.420 nan 0.000 0.274 269 P C -0.123 177.155 177.300 -0.036 0.000 1.231 269 P CA -0.106 63.032 63.100 0.063 0.000 0.790 269 P CB 1.284 32.890 31.700 -0.157 0.000 0.951 270 M N 0.358 119.816 119.600 -0.236 0.000 2.486 270 M HA 0.121 4.601 4.480 0.000 0.000 0.264 270 M C 0.698 176.771 176.300 -0.378 0.000 1.125 270 M CA 0.957 55.980 55.300 -0.461 0.000 1.144 270 M CB 0.015 32.337 32.600 -0.464 0.000 1.353 270 M HN 0.244 nan 8.290 nan 0.000 0.466 271 L N -0.247 120.697 121.223 -0.464 0.000 2.334 271 L HA 0.524 4.864 4.340 0.000 0.000 0.272 271 L C -1.218 175.165 176.870 -0.813 0.000 1.020 271 L CA -0.718 53.872 54.840 -0.417 0.000 0.812 271 L CB 1.521 43.469 42.059 -0.186 0.000 1.264 271 L HN -0.090 nan 8.230 nan 0.000 0.439 272 F N 0.227 120.194 119.950 0.027 0.000 2.529 272 F HA 0.806 5.333 4.527 0.000 0.000 0.320 272 F C 0.612 176.424 175.800 0.021 0.000 1.118 272 F CA -0.333 57.684 58.000 0.029 0.000 0.915 272 F CB 2.090 41.111 39.000 0.035 0.000 1.161 272 F HN 0.551 nan 8.300 nan 0.000 0.445 273 G N 0.825 109.703 108.800 0.130 0.000 2.498 273 G HA2 0.316 4.276 3.960 0.000 0.000 0.181 273 G HA3 0.316 4.276 3.960 0.000 0.000 0.181 273 G C 0.495 175.427 174.900 0.052 0.000 1.169 273 G CA -0.073 45.077 45.100 0.084 0.000 0.992 273 G HN 0.865 nan 8.290 nan 0.000 0.490 274 G N 0.116 108.936 108.800 0.033 0.000 2.959 274 G HA2 0.428 4.388 3.960 0.000 0.000 0.203 274 G HA3 0.428 4.388 3.960 0.000 0.000 0.203 274 G C 1.539 176.443 174.900 0.007 0.000 1.176 274 G CA 1.863 46.976 45.100 0.021 0.000 0.860 274 G HN 2.319 nan 8.290 nan 0.000 0.507 275 G N -1.141 107.656 108.800 -0.004 0.000 2.253 275 G HA2 -0.306 3.654 3.960 0.000 0.000 0.251 275 G HA3 -0.306 3.654 3.960 0.000 0.000 0.251 275 G C 0.573 175.457 174.900 -0.027 0.000 0.998 275 G CA 0.437 45.522 45.100 -0.025 0.000 0.621 275 G HN 0.664 nan 8.290 nan 0.000 0.524 276 Q N 0.599 120.395 119.800 -0.006 0.000 2.479 276 Q HA 0.467 4.807 4.340 0.000 0.000 0.267 276 Q C 0.961 176.978 176.000 0.028 0.000 1.071 276 Q CA 0.673 56.484 55.803 0.014 0.000 0.935 276 Q CB 0.238 28.991 28.738 0.026 0.000 1.295 276 Q HN 0.381 nan 8.270 nan 0.000 0.476 277 E N 1.149 121.392 120.200 0.072 0.000 2.440 277 E HA -0.308 4.042 4.350 0.000 0.000 0.246 277 E C -0.773 175.877 176.600 0.084 0.000 1.165 277 E CA 1.071 57.543 56.400 0.121 0.000 0.726 277 E CB -1.427 28.366 29.700 0.155 0.000 1.271 277 E HN 0.730 nan 8.360 nan 0.000 0.397 278 R N -0.501 119.993 120.500 -0.010 0.000 3.516 278 R HA -0.273 4.067 4.340 0.000 0.000 0.271 278 R C 0.452 176.515 176.300 -0.394 0.000 1.098 278 R CA 0.797 56.802 56.100 -0.158 0.000 0.732 278 R CB -1.510 28.721 30.300 -0.115 0.000 1.152 278 R HN 0.357 nan 8.270 nan 0.000 0.455 279 N N -2.307 116.255 118.700 -0.229 0.000 2.857 279 N HA -0.245 4.495 4.740 0.000 0.000 0.242 279 N C 0.287 175.650 175.510 -0.244 0.000 0.983 279 N CA 1.843 54.758 53.050 -0.225 0.000 0.934 279 N CB -0.946 37.411 38.487 -0.216 0.000 1.115 279 N HN 0.341 nan 8.380 nan 0.000 0.593 280 F N -0.109 119.811 119.950 -0.050 0.000 2.456 280 F HA 0.168 4.695 4.527 0.000 0.000 0.298 280 F C 1.768 177.522 175.800 -0.077 0.000 1.104 280 F CA 0.820 58.782 58.000 -0.064 0.000 1.435 280 F CB 0.274 39.246 39.000 -0.046 0.000 1.078 280 F HN -0.084 nan 8.300 nan 0.000 0.546 281 R N 0.267 120.821 120.500 0.091 0.000 3.033 281 R HA 0.257 4.597 4.340 0.000 0.000 0.236 281 R C -3.144 173.165 176.300 0.015 0.000 1.774 281 R CA -1.907 54.215 56.100 0.036 0.000 1.401 281 R CB 0.366 30.714 30.300 0.080 0.000 1.539 281 R HN -0.068 nan 8.270 nan 0.000 0.618 282 P HA 0.364 nan 4.420 nan 0.000 0.271 282 P C -0.218 177.083 177.300 0.002 0.000 1.244 282 P CA 0.493 63.583 63.100 -0.016 0.000 0.793 282 P CB 0.664 32.345 31.700 -0.031 0.000 0.984 283 G N -0.998 107.809 108.800 0.012 0.000 2.697 283 G HA2 -0.007 3.953 3.960 0.000 0.000 0.684 283 G HA3 -0.007 3.953 3.960 0.000 0.000 0.684 283 G C -0.739 174.173 174.900 0.021 0.000 1.274 283 G CA -0.936 44.175 45.100 0.018 0.000 0.806 283 G HN 0.531 nan 8.290 nan 0.000 0.644 284 T N 2.492 117.058 114.554 0.021 0.000 2.871 284 T HA 0.335 4.686 4.350 0.000 0.000 0.296 284 T C 0.784 175.491 174.700 0.012 0.000 0.998 284 T CA 0.665 62.776 62.100 0.019 0.000 1.162 284 T CB 0.428 69.312 68.868 0.027 0.000 0.947 284 T HN 0.641 nan 8.240 nan 0.000 0.536 285 E N 2.688 122.889 120.200 0.002 0.000 2.442 285 E HA 0.003 4.353 4.350 0.000 0.000 0.262 285 E C 0.619 177.199 176.600 -0.034 0.000 1.004 285 E CA -0.083 56.304 56.400 -0.021 0.000 0.928 285 E CB 0.260 29.934 29.700 -0.043 0.000 0.937 285 E HN 0.384 nan 8.360 nan 0.000 0.446 286 N N 2.499 121.165 118.700 -0.056 0.000 3.083 286 N HA 0.041 4.781 4.740 0.000 0.000 0.260 286 N C -0.131 175.328 175.510 -0.085 0.000 1.163 286 N CA 0.035 53.056 53.050 -0.047 0.000 1.060 286 N CB 0.189 38.656 38.487 -0.034 0.000 1.345 286 N HN 0.356 nan 8.380 nan 0.000 0.515 287 T N 2.028 116.541 114.554 -0.069 0.000 2.620 287 T HA -0.142 4.208 4.350 0.000 0.000 0.267 287 T C -0.987 173.671 174.700 -0.070 0.000 1.044 287 T CA 1.547 63.597 62.100 -0.082 0.000 1.161 287 T CB -0.858 67.987 68.868 -0.039 0.000 0.862 287 T HN 0.454 nan 8.240 nan 0.000 0.438 288 P HA -0.015 nan 4.420 nan 0.000 0.215 288 P C 1.725 179.003 177.300 -0.037 0.000 1.153 288 P CA 1.002 64.091 63.100 -0.018 0.000 0.853 288 P CB -0.147 31.555 31.700 0.004 0.000 0.788 289 M N -1.410 118.160 119.600 -0.049 0.000 2.086 289 M HA -0.106 4.374 4.480 0.000 0.000 0.261 289 M C 2.250 178.499 176.300 -0.086 0.000 1.067 289 M CA 1.675 56.944 55.300 -0.052 0.000 1.116 289 M CB -1.470 31.103 32.600 -0.045 0.000 1.348 289 M HN -0.038 nan 8.290 nan 0.000 0.407 290 I N 0.233 120.698 120.570 -0.175 0.000 2.286 290 I HA -0.250 3.920 4.170 0.000 0.000 0.248 290 I C 2.590 178.620 176.117 -0.146 0.000 1.115 290 I CA 1.159 62.273 61.300 -0.311 0.000 1.392 290 I CB -0.515 37.118 38.000 -0.612 0.000 1.065 290 I HN 0.216 nan 8.210 nan 0.000 0.418 291 A N 0.705 123.471 122.820 -0.090 0.000 1.902 291 A HA -0.122 4.198 4.320 0.000 0.000 0.217 291 A C 2.450 180.039 177.584 0.009 0.000 1.181 291 A CA 1.879 53.900 52.037 -0.027 0.000 0.623 291 A CB -1.417 17.573 19.000 -0.016 0.000 0.818 291 A HN 0.451 nan 8.150 nan 0.000 0.443 292 G N -0.411 108.389 108.800 0.001 0.000 2.402 292 G HA2 -0.115 3.845 3.960 0.000 0.000 0.216 292 G HA3 -0.115 3.845 3.960 0.000 0.000 0.216 292 G C 1.468 176.392 174.900 0.040 0.000 1.162 292 G CA 1.130 46.241 45.100 0.018 0.000 0.777 292 G HN 0.433 nan 8.290 nan 0.000 0.539 293 L N 1.572 122.820 121.223 0.041 0.000 2.083 293 L HA 0.157 4.498 4.340 0.000 0.000 0.209 293 L C 2.790 179.781 176.870 0.201 0.000 1.083 293 L CA 2.060 56.960 54.840 0.100 0.000 0.752 293 L CB -0.840 41.310 42.059 0.152 0.000 0.899 293 L HN 0.179 nan 8.230 nan 0.000 0.433 294 G N -0.956 107.940 108.800 0.161 0.000 2.404 294 G HA2 -0.330 3.630 3.960 0.000 0.000 0.215 294 G HA3 -0.330 3.630 3.960 0.000 0.000 0.215 294 G C 1.668 176.662 174.900 0.158 0.000 1.174 294 G CA 0.904 46.110 45.100 0.176 0.000 0.780 294 G HN 0.335 nan 8.290 nan 0.000 0.537 295 K N 1.292 121.765 120.400 0.122 0.000 2.026 295 K HA 0.130 4.450 4.320 0.000 0.000 0.208 295 K C 2.673 179.371 176.600 0.164 0.000 1.048 295 K CA 1.654 58.010 56.287 0.115 0.000 0.929 295 K CB -0.847 31.703 32.500 0.083 0.000 0.713 295 K HN 0.161 nan 8.250 nan 0.000 0.439 296 A N 0.598 123.534 122.820 0.193 0.000 1.917 296 A HA -0.134 4.186 4.320 0.000 0.000 0.219 296 A C 2.392 180.243 177.584 0.445 0.000 1.182 296 A CA 2.355 54.569 52.037 0.296 0.000 0.633 296 A CB -1.142 17.971 19.000 0.188 0.000 0.819 296 A HN 0.468 nan 8.150 nan 0.000 0.448 297 A N -0.312 122.763 122.820 0.426 0.000 1.898 297 A HA -0.143 4.177 4.320 0.000 0.000 0.216 297 A C 1.808 179.486 177.584 0.155 0.000 1.181 297 A CA 1.781 53.987 52.037 0.282 0.000 0.620 297 A CB -0.554 18.593 19.000 0.245 0.000 0.819 297 A HN 0.459 nan 8.150 nan 0.000 0.442 298 D N 0.299 120.788 120.400 0.149 0.000 2.087 298 D HA -0.160 4.480 4.640 0.000 0.000 0.192 298 D C 1.929 178.289 176.300 0.100 0.000 0.993 298 D CA 1.268 55.328 54.000 0.100 0.000 0.828 298 D CB -0.498 40.355 40.800 0.089 0.000 0.968 298 D HN 0.420 nan 8.370 nan 0.000 0.448 299 L N 0.354 121.663 121.223 0.143 0.000 2.129 299 L HA -0.195 4.145 4.340 0.000 0.000 0.212 299 L C 2.534 179.536 176.870 0.220 0.000 1.087 299 L CA 0.620 55.565 54.840 0.175 0.000 0.757 299 L CB -0.308 41.883 42.059 0.220 0.000 0.896 299 L HN -0.024 nan 8.230 nan 0.000 0.434 300 V N -1.352 118.690 119.914 0.213 0.000 2.323 300 V HA -0.240 3.881 4.120 0.000 0.000 0.244 300 V C 2.523 178.643 176.094 0.043 0.000 1.041 300 V CA 1.902 64.308 62.300 0.176 0.000 1.025 300 V CB -0.107 31.727 31.823 0.019 0.000 0.656 300 V HN 0.359 nan 8.190 nan 0.000 0.451 301 S N -0.297 115.414 115.700 0.018 0.000 2.387 301 S HA -0.256 4.214 4.470 0.000 0.000 0.230 301 S C 1.880 176.460 174.600 -0.033 0.000 1.035 301 S CA 1.902 60.093 58.200 -0.013 0.000 1.014 301 S CB -0.251 62.948 63.200 -0.001 0.000 0.836 301 S HN 0.715 nan 8.310 nan 0.000 0.466 302 E N 0.507 120.689 120.200 -0.031 0.000 2.170 302 E HA 0.047 4.397 4.350 0.000 0.000 0.191 302 E C 0.803 177.312 176.600 -0.151 0.000 0.981 302 E CA 0.748 57.108 56.400 -0.067 0.000 0.830 302 E CB 0.024 29.700 29.700 -0.041 0.000 0.775 302 E HN 0.543 nan 8.360 nan 0.000 0.470 303 N N -1.079 117.469 118.700 -0.253 0.000 2.194 303 N HA 0.081 4.821 4.740 0.000 0.000 0.231 303 N C 0.628 175.736 175.510 -0.670 0.000 1.247 303 N CA -0.195 52.523 53.050 -0.554 0.000 0.884 303 N CB 0.467 38.389 38.487 -0.941 0.000 1.146 303 N HN 0.005 nan 8.380 nan 0.000 0.516 304 C N 1.691 120.829 119.300 -0.270 0.000 2.385 304 C HA -0.177 4.283 4.460 0.000 0.000 0.275 304 C C 2.421 177.363 174.990 -0.079 0.000 1.207 304 C CA 1.423 60.401 59.018 -0.066 0.000 1.760 304 C CB -0.508 27.229 27.740 -0.005 0.000 2.051 304 C HN 0.478 nan 8.230 nan 0.000 0.467 305 E N -0.677 119.456 120.200 -0.111 0.000 2.118 305 E HA -0.179 4.171 4.350 0.000 0.000 0.195 305 E C 2.104 178.659 176.600 -0.074 0.000 0.992 305 E CA 1.880 58.238 56.400 -0.070 0.000 0.804 305 E CB -0.669 28.990 29.700 -0.069 0.000 0.741 305 E HN 0.677 nan 8.360 nan 0.000 0.458 306 T N 0.741 115.191 114.554 -0.174 0.000 2.904 306 T HA -0.104 4.246 4.350 0.000 0.000 0.267 306 T C 1.556 176.249 174.700 -0.011 0.000 1.059 306 T CA 0.867 62.884 62.100 -0.137 0.000 1.137 306 T CB -0.228 68.491 68.868 -0.248 0.000 0.879 306 T HN 0.154 nan 8.240 nan 0.000 0.467 307 Y N 1.541 121.841 120.300 0.001 0.000 2.184 307 Y HA 0.042 4.592 4.550 0.000 0.000 0.290 307 Y C 2.540 178.469 175.900 0.049 0.000 1.129 307 Y CA 0.113 58.220 58.100 0.012 0.000 1.144 307 Y CB -0.771 37.685 38.460 -0.008 0.000 0.995 307 Y HN 0.291 nan 8.280 nan 0.000 0.513 308 E N 0.110 120.427 120.200 0.195 0.000 2.077 308 E HA -0.203 4.147 4.350 0.000 0.000 0.193 308 E C 2.317 178.969 176.600 0.087 0.000 0.989 308 E CA 1.085 57.555 56.400 0.116 0.000 0.800 308 E CB -0.118 29.625 29.700 0.071 0.000 0.746 308 E HN 0.376 nan 8.360 nan 0.000 0.452 309 A N 0.309 123.176 122.820 0.079 0.000 1.877 309 A HA -0.227 4.093 4.320 0.000 0.000 0.216 309 A C 1.974 179.601 177.584 0.070 0.000 1.186 309 A CA 1.916 53.988 52.037 0.058 0.000 0.620 309 A CB -0.910 18.116 19.000 0.043 0.000 0.822 309 A HN 0.489 nan 8.150 nan 0.000 0.443 310 H N -0.713 118.377 119.070 0.034 0.000 2.353 310 H HA -0.026 4.530 4.556 0.000 0.000 0.300 310 H C 1.969 177.314 175.328 0.029 0.000 1.090 310 H CA 2.204 58.270 56.048 0.030 0.000 1.327 310 H CB -0.257 29.529 29.762 0.041 0.000 1.383 310 H HN 0.423 nan 8.280 nan 0.000 0.508 311 M N -0.438 119.194 119.600 0.054 0.000 2.080 311 M HA -0.171 4.309 4.480 0.000 0.000 0.260 311 M C 2.572 178.849 176.300 -0.039 0.000 1.068 311 M CA 1.835 57.136 55.300 0.001 0.000 1.109 311 M CB -0.138 32.498 32.600 0.060 0.000 1.342 311 M HN 0.205 nan 8.290 nan 0.000 0.405 312 R N 0.152 120.645 120.500 -0.013 0.000 2.096 312 R HA -0.190 4.151 4.340 0.000 0.000 0.235 312 R C 1.719 178.002 176.300 -0.028 0.000 1.127 312 R CA 1.950 58.045 56.100 -0.009 0.000 0.968 312 R CB -0.155 30.149 30.300 0.007 0.000 0.861 312 R HN 0.317 nan 8.270 nan 0.000 0.440 313 D N -0.192 120.165 120.400 -0.072 0.000 2.103 313 D HA -0.118 4.522 4.640 0.000 0.000 0.199 313 D C 1.733 177.994 176.300 -0.066 0.000 0.978 313 D CA 1.104 55.059 54.000 -0.074 0.000 0.829 313 D CB 0.111 40.838 40.800 -0.122 0.000 0.981 313 D HN 0.085 nan 8.370 nan 0.000 0.464 314 I N 0.615 121.086 120.570 -0.165 0.000 2.179 314 I HA -0.159 4.011 4.170 0.000 0.000 0.242 314 I C 2.482 178.621 176.117 0.037 0.000 1.088 314 I CA 0.911 62.170 61.300 -0.069 0.000 1.357 314 I CB -1.206 36.702 38.000 -0.154 0.000 1.051 314 I HN 0.180 nan 8.210 nan 0.000 0.409 315 R N 1.206 121.709 120.500 0.006 0.000 2.096 315 R HA -0.179 4.161 4.340 0.000 0.000 0.235 315 R C 1.623 177.934 176.300 0.019 0.000 1.127 315 R CA 1.612 57.724 56.100 0.021 0.000 0.968 315 R CB -0.281 30.029 30.300 0.017 0.000 0.861 315 R HN 0.351 nan 8.270 nan 0.000 0.440 316 D N -0.722 119.695 120.400 0.028 0.000 2.123 316 D HA -0.158 4.482 4.640 0.000 0.000 0.200 316 D C 1.662 177.988 176.300 0.044 0.000 0.976 316 D CA 0.913 54.929 54.000 0.026 0.000 0.831 316 D CB -0.532 40.284 40.800 0.027 0.000 0.974 316 D HN 0.212 nan 8.370 nan 0.000 0.469 317 Y N 1.757 122.033 120.300 -0.040 0.000 2.128 317 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 317 Y C 2.149 178.029 175.900 -0.034 0.000 1.154 317 Y CA 1.118 59.196 58.100 -0.037 0.000 1.149 317 Y CB -0.596 37.840 38.460 -0.041 0.000 0.976 317 Y HN -0.037 nan 8.280 nan 0.000 0.505 318 L N 0.786 121.951 121.223 -0.098 0.000 2.012 318 L HA -0.214 4.126 4.340 0.000 0.000 0.210 318 L C 2.068 178.822 176.870 -0.193 0.000 1.073 318 L CA 2.363 57.101 54.840 -0.170 0.000 0.748 318 L CB -0.926 41.116 42.059 -0.029 0.000 0.891 318 L HN 0.314 nan 8.230 nan 0.000 0.431 319 E N -0.619 119.509 120.200 -0.120 0.000 2.204 319 E HA -0.202 4.148 4.350 0.000 0.000 0.194 319 E C 2.014 178.535 176.600 -0.132 0.000 0.989 319 E CA 1.180 57.515 56.400 -0.109 0.000 0.824 319 E CB -0.042 29.620 29.700 -0.064 0.000 0.756 319 E HN 0.669 nan 8.360 nan 0.000 0.477 320 E N 0.337 120.440 120.200 -0.163 0.000 2.072 320 E HA -0.138 4.212 4.350 0.000 0.000 0.191 320 E C 2.073 178.536 176.600 -0.228 0.000 0.985 320 E CA 0.586 56.888 56.400 -0.164 0.000 0.801 320 E CB 0.112 29.718 29.700 -0.156 0.000 0.750 320 E HN 0.057 nan 8.360 nan 0.000 0.452 321 R N 0.628 120.910 120.500 -0.363 0.000 2.115 321 R HA -0.038 4.302 4.340 0.000 0.000 0.230 321 R C 2.363 178.524 176.300 -0.231 0.000 1.111 321 R CA 0.689 56.584 56.100 -0.341 0.000 0.976 321 R CB -0.762 29.253 30.300 -0.476 0.000 0.870 321 R HN 0.256 nan 8.270 nan 0.000 0.445 322 L N 0.647 121.758 121.223 -0.186 0.000 2.093 322 L HA -0.103 4.237 4.340 0.000 0.000 0.208 322 L C 2.202 179.055 176.870 -0.028 0.000 1.085 322 L CA 1.286 56.074 54.840 -0.088 0.000 0.755 322 L CB -0.312 41.638 42.059 -0.181 0.000 0.904 322 L HN 0.204 nan 8.230 nan 0.000 0.435 323 E N 0.165 120.325 120.200 -0.067 0.000 2.107 323 E HA -0.163 4.188 4.350 0.000 0.000 0.191 323 E C 2.334 178.894 176.600 -0.066 0.000 0.982 323 E CA 0.984 57.364 56.400 -0.035 0.000 0.809 323 E CB -0.120 29.557 29.700 -0.039 0.000 0.756 323 E HN 0.474 nan 8.360 nan 0.000 0.459 324 A N 1.520 124.273 122.820 -0.112 0.000 1.908 324 A HA -0.257 4.063 4.320 0.000 0.000 0.218 324 A C 2.097 179.573 177.584 -0.180 0.000 1.181 324 A CA 1.860 53.822 52.037 -0.126 0.000 0.627 324 A CB -0.344 18.574 19.000 -0.137 0.000 0.818 324 A HN 0.121 nan 8.150 nan 0.000 0.445 325 E N -0.972 119.058 120.200 -0.282 0.000 2.033 325 E HA -0.022 4.328 4.350 0.000 0.000 0.189 325 E C 1.328 177.582 176.600 -0.577 0.000 0.979 325 E CA 1.277 57.365 56.400 -0.520 0.000 0.802 325 E CB -0.327 28.881 29.700 -0.819 0.000 0.763 325 E HN 0.540 nan 8.360 nan 0.000 0.449 326 F N -0.272 119.624 119.950 -0.090 0.000 2.714 326 F HA 0.356 4.883 4.527 0.000 0.000 0.294 326 F C 1.730 177.502 175.800 -0.046 0.000 1.120 326 F CA 0.540 58.499 58.000 -0.067 0.000 1.398 326 F CB -0.239 38.710 39.000 -0.085 0.000 1.120 326 F HN 0.219 nan 8.300 nan 0.000 0.589 327 G N 1.115 109.957 108.800 0.069 0.000 2.651 327 G HA2 -0.437 3.523 3.960 0.000 0.000 0.315 327 G HA3 -0.437 3.523 3.960 0.000 0.000 0.315 327 G C 1.380 176.315 174.900 0.058 0.000 1.258 327 G CA 0.796 45.920 45.100 0.041 0.000 1.002 327 G HN 0.295 nan 8.290 nan 0.000 0.551 328 K N 0.674 121.100 120.400 0.043 0.000 2.283 328 K HA -0.004 4.316 4.320 0.000 0.000 0.202 328 K C 2.780 179.408 176.600 0.047 0.000 1.048 328 K CA 1.236 57.543 56.287 0.033 0.000 0.948 328 K CB -0.124 32.387 32.500 0.018 0.000 0.742 328 K HN 0.455 nan 8.250 nan 0.000 0.458 329 R N 0.285 120.830 120.500 0.075 0.000 2.148 329 R HA 0.058 4.398 4.340 0.000 0.000 0.223 329 R C 1.168 177.512 176.300 0.073 0.000 1.088 329 R CA 0.517 56.662 56.100 0.075 0.000 0.985 329 R CB -0.048 30.315 30.300 0.105 0.000 0.880 329 R HN 0.151 nan 8.270 nan 0.000 0.451 330 I N 0.851 121.479 120.570 0.097 0.000 2.428 330 I HA 0.102 4.272 4.170 0.000 0.000 0.296 330 I C -0.586 175.626 176.117 0.159 0.000 0.985 330 I CA -0.645 60.715 61.300 0.101 0.000 1.260 330 I CB 1.134 39.170 38.000 0.060 0.000 1.389 330 I HN 0.105 nan 8.210 nan 0.000 0.484 331 H N 7.634 126.740 119.070 0.060 0.000 2.589 331 H HA 0.387 4.943 4.556 0.000 0.000 0.335 331 H C -1.328 174.033 175.328 0.056 0.000 1.019 331 H CA -1.024 55.047 56.048 0.038 0.000 1.213 331 H CB 1.400 31.180 29.762 0.030 0.000 1.472 331 H HN 0.507 nan 8.280 nan 0.000 0.508 332 L N 5.693 126.929 121.223 0.021 0.000 2.342 332 L HA 0.074 4.414 4.340 0.000 0.000 0.285 332 L C 0.862 177.527 176.870 -0.341 0.000 1.095 332 L CA -0.416 54.363 54.840 -0.101 0.000 0.843 332 L CB 0.385 42.397 42.059 -0.078 0.000 1.201 332 L HN 0.709 nan 8.230 nan 0.000 0.445 333 N N 0.687 119.183 118.700 -0.340 0.000 2.461 333 N HA -0.045 4.695 4.740 0.000 0.000 0.188 333 N C 1.013 176.398 175.510 -0.208 0.000 1.134 333 N CA 0.382 53.220 53.050 -0.353 0.000 0.878 333 N CB 0.512 38.858 38.487 -0.235 0.000 0.972 333 N HN 0.508 nan 8.380 nan 0.000 0.456 334 S N -0.166 115.408 115.700 -0.211 0.000 2.502 334 S HA 0.101 4.572 4.470 0.000 0.000 0.215 334 S C 0.868 175.311 174.600 -0.261 0.000 1.009 334 S CA -0.298 57.842 58.200 -0.100 0.000 0.908 334 S CB 1.096 64.283 63.200 -0.022 0.000 0.801 334 S HN 0.213 nan 8.310 nan 0.000 0.505 335 R N 0.875 121.065 120.500 -0.516 0.000 2.207 335 R HA 0.490 4.830 4.340 0.000 0.000 0.334 335 R C -1.804 173.978 176.300 -0.864 0.000 1.013 335 R CA -0.153 55.667 56.100 -0.465 0.000 0.858 335 R CB 0.268 30.419 30.300 -0.248 0.000 1.094 335 R HN 0.081 nan 8.270 nan 0.000 0.457 336 F N 4.502 124.469 119.950 0.028 0.000 2.578 336 F HA 0.415 4.942 4.527 0.000 0.000 0.311 336 F C -1.959 173.856 175.800 0.026 0.000 1.094 336 F CA -2.617 55.402 58.000 0.032 0.000 0.923 336 F CB 1.873 40.891 39.000 0.029 0.000 1.230 336 F HN 0.454 nan 8.300 nan 0.000 0.450 337 P HA 0.282 nan 4.420 nan 0.000 0.271 337 P C 0.705 178.079 177.300 0.122 0.000 1.216 337 P CA 0.545 63.713 63.100 0.113 0.000 0.771 337 P CB 0.871 32.622 31.700 0.085 0.000 0.864 338 G N 1.553 110.406 108.800 0.088 0.000 2.267 338 G HA2 -0.232 3.728 3.960 0.000 0.000 0.257 338 G HA3 -0.232 3.728 3.960 0.000 0.000 0.257 338 G C 0.042 174.991 174.900 0.082 0.000 0.998 338 G CA 0.071 45.214 45.100 0.072 0.000 0.620 338 G HN 0.540 nan 8.290 nan 0.000 0.529 339 V N 1.697 121.691 119.914 0.135 0.000 2.334 339 V HA 0.465 4.586 4.120 0.000 0.000 0.267 339 V C 0.659 176.828 176.094 0.125 0.000 1.040 339 V CA -0.552 61.830 62.300 0.138 0.000 0.866 339 V CB 1.316 33.280 31.823 0.235 0.000 1.019 339 V HN 0.445 nan 8.190 nan 0.000 0.468 340 E N 5.048 125.295 120.200 0.077 0.000 2.442 340 E HA 0.297 4.647 4.350 0.000 0.000 0.262 340 E C 0.270 176.913 176.600 0.072 0.000 1.004 340 E CA 0.056 56.493 56.400 0.061 0.000 0.928 340 E CB 0.547 30.270 29.700 0.039 0.000 0.937 340 E HN 0.803 nan 8.360 nan 0.000 0.446 341 R N 2.591 123.128 120.500 0.063 0.000 2.781 341 R HA 0.430 4.770 4.340 0.000 0.000 0.269 341 R C -0.842 175.486 176.300 0.047 0.000 1.025 341 R CA -1.033 55.105 56.100 0.063 0.000 0.914 341 R CB 0.472 30.817 30.300 0.076 0.000 1.236 341 R HN 0.319 nan 8.270 nan 0.000 0.465 342 L N 1.690 122.941 121.223 0.046 0.000 2.499 342 L HA 0.097 4.437 4.340 0.000 0.000 0.281 342 L C -1.153 175.741 176.870 0.041 0.000 1.234 342 L CA -1.306 53.560 54.840 0.043 0.000 0.839 342 L CB 0.539 42.626 42.059 0.046 0.000 1.104 342 L HN 0.621 nan 8.230 nan 0.000 0.500 343 P HA -0.085 nan 4.420 nan 0.000 0.229 343 P C 0.330 177.650 177.300 0.034 0.000 1.160 343 P CA 0.970 64.092 63.100 0.037 0.000 0.777 343 P CB 0.096 31.821 31.700 0.043 0.000 0.814 344 N N -1.131 117.594 118.700 0.042 0.000 2.205 344 N HA 0.031 4.771 4.740 0.000 0.000 0.201 344 N C -0.278 175.262 175.510 0.051 0.000 1.128 344 N CA 0.118 53.193 53.050 0.042 0.000 0.867 344 N CB -0.425 38.090 38.487 0.046 0.000 0.996 344 N HN -0.165 nan 8.380 nan 0.000 0.503 345 T N 0.942 115.525 114.554 0.048 0.000 2.794 345 T HA 0.368 4.718 4.350 0.000 0.000 0.280 345 T C -0.953 173.773 174.700 0.043 0.000 0.987 345 T CA -0.484 61.645 62.100 0.049 0.000 0.993 345 T CB 1.457 70.353 68.868 0.048 0.000 0.939 345 T HN 0.289 nan 8.240 nan 0.000 0.449 346 C N 5.979 125.313 119.300 0.057 0.000 2.407 346 C HA 0.540 5.000 4.460 0.000 0.000 0.328 346 C C -0.417 174.635 174.990 0.104 0.000 1.137 346 C CA -1.041 58.020 59.018 0.071 0.000 1.390 346 C CB -0.677 27.115 27.740 0.087 0.000 1.989 346 C HN 0.879 nan 8.230 nan 0.000 0.432 347 N N 4.961 123.691 118.700 0.050 0.000 2.425 347 N HA 0.630 5.370 4.740 0.000 0.000 0.268 347 N C -0.885 174.637 175.510 0.019 0.000 0.991 347 N CA -0.077 52.967 53.050 -0.011 0.000 0.931 347 N CB 1.045 39.506 38.487 -0.045 0.000 1.130 347 N HN 0.696 nan 8.380 nan 0.000 0.493 348 F N 0.326 120.218 119.950 -0.097 0.000 2.629 348 F HA 0.730 5.257 4.527 0.000 0.000 0.316 348 F C -0.896 174.838 175.800 -0.110 0.000 1.081 348 F CA -0.860 57.068 58.000 -0.120 0.000 0.954 348 F CB 1.269 40.210 39.000 -0.098 0.000 1.337 348 F HN 0.123 nan 8.300 nan 0.000 0.474 349 S N 1.754 117.487 115.700 0.056 0.000 2.547 349 S HA 0.697 5.167 4.470 0.000 0.000 0.281 349 S C -1.018 173.669 174.600 0.146 0.000 1.118 349 S CA -0.668 57.517 58.200 -0.025 0.000 0.947 349 S CB 1.518 64.704 63.200 -0.024 0.000 1.053 349 S HN 0.584 nan 8.310 nan 0.000 0.482 350 I N 2.324 122.932 120.570 0.064 0.000 2.404 350 I HA 0.314 4.485 4.170 0.000 0.000 0.293 350 I C 0.330 176.444 176.117 -0.005 0.000 0.992 350 I CA -0.645 60.661 61.300 0.010 0.000 1.149 350 I CB 1.601 39.525 38.000 -0.126 0.000 1.315 350 I HN 0.502 nan 8.210 nan 0.000 0.446 351 Q N 3.754 123.562 119.800 0.014 0.000 2.300 351 Q HA 0.423 4.763 4.340 0.000 0.000 0.280 351 Q C 0.027 176.025 176.000 -0.003 0.000 1.033 351 Q CA 0.358 56.168 55.803 0.011 0.000 0.903 351 Q CB 0.992 29.742 28.738 0.020 0.000 1.195 351 Q HN 0.948 nan 8.270 nan 0.000 0.386 352 G N 0.520 109.315 108.800 -0.008 0.000 2.277 352 G HA2 -0.068 3.892 3.960 0.000 0.000 0.272 352 G HA3 -0.068 3.892 3.960 0.000 0.000 0.272 352 G C 0.207 175.094 174.900 -0.021 0.000 1.692 352 G CA -0.151 44.942 45.100 -0.012 0.000 0.926 352 G HN 0.589 nan 8.290 nan 0.000 0.720 353 S N 0.247 115.938 115.700 -0.016 0.000 2.447 353 S HA -0.091 4.380 4.470 0.000 0.000 0.233 353 S C 1.441 176.020 174.600 -0.036 0.000 1.006 353 S CA 1.585 59.773 58.200 -0.019 0.000 0.957 353 S CB 0.084 63.277 63.200 -0.011 0.000 0.773 353 S HN 0.571 nan 8.310 nan 0.000 0.507 354 Q N 0.577 120.352 119.800 -0.042 0.000 2.280 354 Q HA 0.367 4.707 4.340 0.000 0.000 0.201 354 Q C 0.536 176.479 176.000 -0.094 0.000 0.890 354 Q CA 0.192 55.958 55.803 -0.062 0.000 0.947 354 Q CB -0.057 28.653 28.738 -0.046 0.000 1.081 354 Q HN 0.590 nan 8.270 nan 0.000 0.502 355 L N 1.347 122.518 121.223 -0.087 0.000 3.073 355 L HA 0.294 4.634 4.340 0.000 0.000 0.242 355 L C -0.054 176.736 176.870 -0.135 0.000 1.317 355 L CA -0.625 54.150 54.840 -0.109 0.000 1.081 355 L CB 0.145 42.154 42.059 -0.084 0.000 1.456 355 L HN -0.222 nan 8.230 nan 0.000 0.525 356 R N 0.738 121.133 120.500 -0.175 0.000 2.640 356 R HA 0.084 4.424 4.340 0.000 0.000 0.270 356 R C 1.551 177.718 176.300 -0.222 0.000 1.024 356 R CA 0.369 56.365 56.100 -0.173 0.000 1.085 356 R CB 0.188 30.354 30.300 -0.224 0.000 0.963 356 R HN 0.285 nan 8.270 nan 0.000 0.426 357 G N 2.314 111.044 108.800 -0.118 0.000 2.529 357 G HA2 -0.368 3.592 3.960 0.000 0.000 0.219 357 G HA3 -0.368 3.592 3.960 0.000 0.000 0.219 357 G C 1.210 176.061 174.900 -0.081 0.000 1.177 357 G CA 1.599 46.631 45.100 -0.113 0.000 0.773 357 G HN 0.856 nan 8.290 nan 0.000 0.573 358 Y N -0.579 119.681 120.300 -0.067 0.000 2.352 358 Y HA 0.163 4.713 4.550 0.000 0.000 0.292 358 Y C 2.704 178.584 175.900 -0.035 0.000 1.136 358 Y CA 1.170 59.241 58.100 -0.048 0.000 1.227 358 Y CB -0.343 38.093 38.460 -0.040 0.000 0.991 358 Y HN 0.172 nan 8.280 nan 0.000 0.545 359 M N 0.102 119.277 119.600 -0.709 0.000 2.156 359 M HA -0.134 4.346 4.480 0.000 0.000 0.264 359 M C 2.099 178.273 176.300 -0.211 0.000 1.067 359 M CA 1.333 56.344 55.300 -0.482 0.000 1.131 359 M CB -0.437 31.848 32.600 -0.525 0.000 1.368 359 M HN 0.246 nan 8.290 nan 0.000 0.416 360 V N 1.208 121.016 119.914 -0.177 0.000 2.255 360 V HA -0.269 3.851 4.120 0.000 0.000 0.247 360 V C 2.346 178.416 176.094 -0.040 0.000 1.051 360 V CA 1.782 64.030 62.300 -0.087 0.000 1.018 360 V CB -0.719 31.059 31.823 -0.076 0.000 0.641 360 V HN 0.463 nan 8.190 nan 0.000 0.445 361 L N 0.083 121.284 121.223 -0.036 0.000 2.083 361 L HA -0.164 4.176 4.340 0.000 0.000 0.209 361 L C 2.712 179.588 176.870 0.010 0.000 1.083 361 L CA 1.492 56.333 54.840 0.000 0.000 0.752 361 L CB -0.877 41.186 42.059 0.006 0.000 0.899 361 L HN 0.380 nan 8.230 nan 0.000 0.433 362 A N -0.649 122.172 122.820 0.001 0.000 1.972 362 A HA -0.189 4.131 4.320 0.000 0.000 0.219 362 A C 2.187 179.776 177.584 0.008 0.000 1.169 362 A CA 1.264 53.311 52.037 0.015 0.000 0.635 362 A CB -0.254 18.756 19.000 0.018 0.000 0.810 362 A HN 0.417 nan 8.150 nan 0.000 0.446 363 Q N -0.971 118.826 119.800 -0.005 0.000 2.424 363 Q HA 0.059 4.399 4.340 0.000 0.000 0.204 363 Q C 0.329 176.340 176.000 0.019 0.000 0.933 363 Q CA 0.130 55.935 55.803 0.004 0.000 0.929 363 Q CB -0.467 28.267 28.738 -0.007 0.000 1.037 363 Q HN 0.622 nan 8.270 nan 0.000 0.511 364 C N 1.521 120.836 119.300 0.025 0.000 2.593 364 C HA 0.124 4.584 4.460 0.000 0.000 0.409 364 C C 1.786 176.798 174.990 0.037 0.000 1.304 364 C CA -0.259 58.782 59.018 0.038 0.000 2.007 364 C CB 0.519 28.287 27.740 0.047 0.000 2.614 364 C HN 0.475 nan 8.230 nan 0.000 0.585 365 Q N 0.492 120.316 119.800 0.039 0.000 2.392 365 Q HA 0.006 4.346 4.340 0.000 0.000 0.219 365 Q C 1.450 177.475 176.000 0.042 0.000 0.895 365 Q CA 0.865 56.690 55.803 0.037 0.000 0.929 365 Q CB 0.370 29.127 28.738 0.033 0.000 1.077 365 Q HN 0.844 nan 8.270 nan 0.000 0.532 366 T N 0.310 114.894 114.554 0.050 0.000 3.085 366 T HA 0.107 4.457 4.350 0.000 0.000 0.241 366 T C 0.188 174.928 174.700 0.067 0.000 0.988 366 T CA -0.324 61.810 62.100 0.058 0.000 1.117 366 T CB 0.131 69.034 68.868 0.059 0.000 0.978 366 T HN 0.024 nan 8.240 nan 0.000 0.454 367 L N 2.965 124.227 121.223 0.066 0.000 2.499 367 L HA 0.329 4.669 4.340 0.000 0.000 0.273 367 L C -1.004 175.897 176.870 0.051 0.000 1.195 367 L CA 0.287 55.166 54.840 0.065 0.000 0.882 367 L CB -0.074 42.028 42.059 0.070 0.000 1.133 367 L HN 0.174 nan 8.230 nan 0.000 0.483 368 L N 6.630 127.875 121.223 0.037 0.000 2.319 368 L HA 0.837 5.178 4.340 0.000 0.000 0.281 368 L C -0.050 176.758 176.870 -0.103 0.000 1.005 368 L CA -0.133 54.712 54.840 0.007 0.000 0.828 368 L CB 1.112 43.231 42.059 0.100 0.000 1.227 368 L HN 0.936 nan 8.230 nan 0.000 0.415 369 A N 2.478 125.250 122.820 -0.080 0.000 2.791 369 A HA 0.934 5.254 4.320 0.000 0.000 0.309 369 A C -0.995 176.544 177.584 -0.075 0.000 1.200 369 A CA -0.097 51.875 52.037 -0.108 0.000 0.635 369 A CB 1.778 20.752 19.000 -0.043 0.000 1.393 369 A HN 0.569 nan 8.150 nan 0.000 0.557 370 S N -1.169 114.491 115.700 -0.066 0.000 2.638 370 S HA 0.680 5.150 4.470 0.000 0.000 0.274 370 S C -0.320 174.245 174.600 -0.059 0.000 1.157 370 S CA -0.088 58.084 58.200 -0.047 0.000 0.826 370 S CB 0.633 63.809 63.200 -0.040 0.000 1.139 370 S HN 2.154 nan 8.310 nan 0.000 0.474 371 V N -0.148 119.741 119.914 -0.042 0.000 2.740 371 V HA 0.655 4.775 4.120 0.000 0.000 0.303 371 V C 1.007 177.059 176.094 -0.071 0.000 1.054 371 V CA 0.426 62.694 62.300 -0.054 0.000 1.106 371 V CB 0.086 31.903 31.823 -0.011 0.000 0.957 371 V HN 1.305 nan 8.190 nan 0.000 0.486 372 G N 2.252 110.989 108.800 -0.106 0.000 3.523 372 G HA2 0.636 4.596 3.960 0.000 0.000 0.270 372 G HA3 0.636 4.596 3.960 0.000 0.000 0.270 372 G C 0.212 175.070 174.900 -0.069 0.000 1.134 372 G CA 0.383 45.425 45.100 -0.096 0.000 0.825 372 G HN 1.375 nan 8.290 nan 0.000 0.534 394 V N 0.970 120.902 119.914 0.030 0.000 2.219 394 V HA -0.253 3.867 4.120 0.000 0.000 0.248 394 V C 1.928 178.034 176.094 0.021 0.000 1.053 394 V CA 3.538 65.850 62.300 0.020 0.000 1.009 394 V CB -1.512 30.320 31.823 0.015 0.000 0.636 394 V HN 0.821 nan 8.190 nan 0.000 0.445 395 D N -1.424 118.992 120.400 0.026 0.000 2.178 395 D HA 0.005 4.645 4.640 0.000 0.000 0.202 395 D C 2.141 178.458 176.300 0.028 0.000 0.974 395 D CA 1.623 55.637 54.000 0.023 0.000 0.841 395 D CB -0.291 40.523 40.800 0.022 0.000 0.953 395 D HN 0.385 nan 8.370 nan 0.000 0.478 396 V N 0.325 120.268 119.914 0.048 0.000 2.548 396 V HA 0.097 4.218 4.120 0.000 0.000 0.249 396 V C 3.149 179.248 176.094 0.009 0.000 1.055 396 V CA 1.518 63.852 62.300 0.056 0.000 1.065 396 V CB -0.190 31.711 31.823 0.130 0.000 0.681 396 V HN 0.628 nan 8.190 nan 0.000 0.462 397 A N 0.169 122.993 122.820 0.007 0.000 1.933 397 A HA -0.234 4.086 4.320 0.000 0.000 0.218 397 A C 2.294 179.865 177.584 -0.021 0.000 1.175 397 A CA 1.713 53.742 52.037 -0.014 0.000 0.628 397 A CB -0.477 18.520 19.000 -0.005 0.000 0.814 397 A HN 0.525 nan 8.150 nan 0.000 0.444 398 R N -0.399 120.097 120.500 -0.006 0.000 2.127 398 R HA -0.103 4.237 4.340 0.000 0.000 0.238 398 R C 0.507 176.798 176.300 -0.015 0.000 1.134 398 R CA 1.450 57.553 56.100 0.006 0.000 0.975 398 R CB -0.247 30.062 30.300 0.016 0.000 0.865 398 R HN 0.467 nan 8.270 nan 0.000 0.447 399 N N -0.174 118.497 118.700 -0.048 0.000 2.235 399 N HA 0.131 4.871 4.740 0.000 0.000 0.209 399 N C -0.631 174.773 175.510 -0.176 0.000 1.122 399 N CA 0.022 53.015 53.050 -0.094 0.000 0.845 399 N CB 0.923 39.366 38.487 -0.074 0.000 1.004 399 N HN 0.129 nan 8.380 nan 0.000 0.499 400 A N 0.372 123.093 122.820 -0.164 0.000 2.440 400 A HA 0.464 4.784 4.320 0.000 0.000 0.251 400 A C -0.009 177.374 177.584 -0.336 0.000 1.089 400 A CA -0.015 51.868 52.037 -0.256 0.000 0.779 400 A CB 0.483 19.386 19.000 -0.161 0.000 1.022 400 A HN 0.014 nan 8.150 nan 0.000 0.492 401 V N 3.152 122.724 119.914 -0.571 0.000 2.709 401 V HA 0.470 4.590 4.120 0.000 0.000 0.308 401 V C 0.129 175.991 176.094 -0.388 0.000 1.062 401 V CA -0.708 61.280 62.300 -0.519 0.000 0.901 401 V CB 1.891 33.226 31.823 -0.812 0.000 1.003 401 V HN 0.962 nan 8.190 nan 0.000 0.425 402 R N 4.690 125.081 120.500 -0.182 0.000 2.215 402 R HA 0.617 4.957 4.340 0.000 0.000 0.336 402 R C -1.442 174.844 176.300 -0.022 0.000 0.996 402 R CA -0.496 55.554 56.100 -0.082 0.000 0.847 402 R CB 0.685 30.954 30.300 -0.051 0.000 1.127 402 R HN 0.669 nan 8.270 nan 0.000 0.465 403 L N 3.563 124.816 121.223 0.050 0.000 2.289 403 L HA 0.413 4.753 4.340 0.000 0.000 0.285 403 L C -0.227 176.680 176.870 0.063 0.000 1.049 403 L CA -0.601 54.284 54.840 0.075 0.000 0.804 403 L CB 1.904 44.054 42.059 0.151 0.000 1.195 403 L HN 0.700 nan 8.230 nan 0.000 0.428 404 S N 2.019 117.754 115.700 0.059 0.000 2.733 404 S HA 0.602 5.072 4.470 0.000 0.000 0.294 404 S C -0.469 174.251 174.600 0.200 0.000 1.149 404 S CA -0.880 57.381 58.200 0.101 0.000 1.034 404 S CB 1.342 64.597 63.200 0.091 0.000 1.015 404 S HN 0.414 nan 8.310 nan 0.000 0.486 405 V N 1.175 121.173 119.914 0.140 0.000 3.170 405 V HA 1.021 5.142 4.120 0.000 0.000 0.309 405 V C 0.605 176.571 176.094 -0.214 0.000 1.071 405 V CA 0.090 62.451 62.300 0.102 0.000 1.063 405 V CB 0.785 32.645 31.823 0.061 0.000 1.123 405 V HN 1.136 nan 8.190 nan 0.000 0.464 406 G N 0.623 109.078 108.800 -0.575 0.000 3.140 406 G HA2 0.478 4.438 3.960 0.000 0.000 0.271 406 G HA3 0.478 4.438 3.960 0.000 0.000 0.271 406 G C 0.147 174.886 174.900 -0.268 0.000 1.370 406 G CA -0.873 43.654 45.100 -0.955 0.000 1.014 406 G HN 0.717 nan 8.290 nan 0.000 0.541 407 R N -0.609 119.748 120.500 -0.238 0.000 2.105 407 R HA -0.107 4.233 4.340 0.000 0.000 0.239 407 R C 2.631 178.804 176.300 -0.212 0.000 1.135 407 R CA 2.058 58.038 56.100 -0.200 0.000 0.967 407 R CB -0.095 29.914 30.300 -0.485 0.000 0.861 407 R HN 0.482 nan 8.270 nan 0.000 0.442 408 S N -0.929 114.721 115.700 -0.083 0.000 2.517 408 S HA 0.050 4.520 4.470 0.000 0.000 0.214 408 S C 0.599 175.280 174.600 0.135 0.000 0.991 408 S CA -0.342 57.848 58.200 -0.015 0.000 0.906 408 S CB 0.225 63.465 63.200 0.067 0.000 0.789 408 S HN -0.010 nan 8.310 nan 0.000 0.513 409 T N 4.016 118.701 114.554 0.219 0.000 2.908 409 T HA 0.325 4.675 4.350 0.000 0.000 0.301 409 T C 0.459 175.331 174.700 0.287 0.000 1.019 409 T CA 0.669 62.920 62.100 0.252 0.000 1.152 409 T CB 0.602 69.588 68.868 0.197 0.000 0.966 409 T HN 0.658 nan 8.240 nan 0.000 0.540 410 T N 0.609 115.274 114.554 0.186 0.000 2.940 410 T HA 0.458 4.808 4.350 0.000 0.000 0.288 410 T C 1.179 175.934 174.700 0.091 0.000 1.045 410 T CA -1.218 60.961 62.100 0.132 0.000 1.018 410 T CB 1.639 70.567 68.868 0.101 0.000 1.151 410 T HN 0.478 nan 8.240 nan 0.000 0.529 411 R N 0.305 120.809 120.500 0.007 0.000 2.115 411 R HA 0.046 4.386 4.340 0.000 0.000 0.230 411 R C 2.641 178.999 176.300 0.097 0.000 1.111 411 R CA 1.156 57.240 56.100 -0.027 0.000 0.976 411 R CB -0.747 29.274 30.300 -0.464 0.000 0.870 411 R HN 0.802 nan 8.270 nan 0.000 0.445 412 A N 1.472 124.323 122.820 0.051 0.000 1.933 412 A HA -0.193 4.127 4.320 0.000 0.000 0.218 412 A C 1.865 179.508 177.584 0.098 0.000 1.175 412 A CA 1.322 53.401 52.037 0.070 0.000 0.628 412 A CB -0.243 18.786 19.000 0.048 0.000 0.814 412 A HN 0.307 nan 8.150 nan 0.000 0.444 413 E N -0.416 119.849 120.200 0.109 0.000 2.072 413 E HA -0.101 4.249 4.350 0.000 0.000 0.191 413 E C 2.013 178.690 176.600 0.128 0.000 0.985 413 E CA 1.128 57.599 56.400 0.119 0.000 0.801 413 E CB -0.283 29.500 29.700 0.139 0.000 0.750 413 E HN 0.380 nan 8.360 nan 0.000 0.452 414 V N 2.384 122.394 119.914 0.159 0.000 2.282 414 V HA -0.282 3.838 4.120 0.000 0.000 0.249 414 V C 1.767 177.931 176.094 0.117 0.000 1.057 414 V CA 2.083 64.478 62.300 0.158 0.000 1.032 414 V CB -0.480 31.498 31.823 0.259 0.000 0.645 414 V HN 0.220 nan 8.190 nan 0.000 0.447 415 D N -0.135 120.359 120.400 0.156 0.000 2.149 415 D HA -0.143 4.497 4.640 0.000 0.000 0.198 415 D C 2.123 178.459 176.300 0.061 0.000 0.990 415 D CA 1.199 55.259 54.000 0.100 0.000 0.839 415 D CB -0.217 40.657 40.800 0.123 0.000 0.948 415 D HN 0.366 nan 8.370 nan 0.000 0.460 416 L N 0.473 121.739 121.223 0.072 0.000 2.056 416 L HA -0.129 4.211 4.340 0.000 0.000 0.207 416 L C 2.448 179.353 176.870 0.059 0.000 1.078 416 L CA 0.739 55.615 54.840 0.061 0.000 0.749 416 L CB -0.396 41.703 42.059 0.067 0.000 0.901 416 L HN 0.101 nan 8.230 nan 0.000 0.433 417 I N -3.867 116.743 120.570 0.067 0.000 2.761 417 I HA -0.057 4.113 4.170 0.000 0.000 0.261 417 I C 2.101 178.257 176.117 0.065 0.000 1.198 417 I CA 0.922 62.264 61.300 0.070 0.000 1.482 417 I CB -0.564 37.484 38.000 0.080 0.000 1.100 417 I HN -0.173 nan 8.210 nan 0.000 0.445 418 V N 0.782 120.718 119.914 0.037 0.000 2.358 418 V HA -0.230 3.890 4.120 0.000 0.000 0.246 418 V C 2.749 178.859 176.094 0.027 0.000 1.047 418 V CA 2.054 64.367 62.300 0.022 0.000 1.035 418 V CB -0.869 30.918 31.823 -0.060 0.000 0.658 418 V HN 0.474 nan 8.190 nan 0.000 0.452 419 Q N 0.546 120.352 119.800 0.010 0.000 2.050 419 Q HA -0.232 4.109 4.340 0.000 0.000 0.202 419 Q C 1.900 177.928 176.000 0.046 0.000 0.980 419 Q CA 2.254 58.062 55.803 0.008 0.000 0.840 419 Q CB -0.707 28.037 28.738 0.010 0.000 0.898 419 Q HN 0.648 nan 8.270 nan 0.000 0.424 420 D N -0.692 119.744 120.400 0.060 0.000 2.092 420 D HA -0.153 4.487 4.640 0.000 0.000 0.193 420 D C 1.863 178.223 176.300 0.100 0.000 0.994 420 D CA 1.250 55.292 54.000 0.070 0.000 0.828 420 D CB -0.241 40.600 40.800 0.068 0.000 0.963 420 D HN 0.348 nan 8.370 nan 0.000 0.450 421 L N 0.167 121.473 121.223 0.137 0.000 2.083 421 L HA -0.166 4.174 4.340 0.000 0.000 0.209 421 L C 2.588 179.649 176.870 0.317 0.000 1.083 421 L CA 1.214 56.171 54.840 0.195 0.000 0.752 421 L CB -0.437 41.750 42.059 0.213 0.000 0.899 421 L HN 0.097 nan 8.230 nan 0.000 0.433 422 K N 0.052 120.639 120.400 0.312 0.000 2.032 422 K HA -0.228 4.092 4.320 0.000 0.000 0.209 422 K C 2.135 178.830 176.600 0.159 0.000 1.048 422 K CA 1.626 58.060 56.287 0.246 0.000 0.927 422 K CB -0.021 32.473 32.500 -0.009 0.000 0.712 422 K HN 0.398 nan 8.250 nan 0.000 0.441 423 Q N -0.023 119.835 119.800 0.097 0.000 2.119 423 Q HA -0.100 4.241 4.340 0.000 0.000 0.201 423 Q C 2.216 178.256 176.000 0.066 0.000 0.972 423 Q CA 1.266 57.108 55.803 0.066 0.000 0.847 423 Q CB -0.301 28.464 28.738 0.045 0.000 0.903 423 Q HN 0.393 nan 8.270 nan 0.000 0.433 424 A N 1.502 124.366 122.820 0.073 0.000 1.883 424 A HA -0.125 4.195 4.320 0.000 0.000 0.217 424 A C 2.486 180.095 177.584 0.041 0.000 1.186 424 A CA 1.626 53.691 52.037 0.046 0.000 0.624 424 A CB -0.842 18.184 19.000 0.042 0.000 0.822 424 A HN 0.199 nan 8.150 nan 0.000 0.444 425 V N 1.268 121.227 119.914 0.075 0.000 2.343 425 V HA -0.278 3.842 4.120 0.000 0.000 0.247 425 V C 2.489 178.624 176.094 0.068 0.000 1.051 425 V CA 2.120 64.456 62.300 0.061 0.000 1.036 425 V CB -1.026 30.860 31.823 0.105 0.000 0.654 425 V HN 0.783 nan 8.190 nan 0.000 0.451 426 N N -0.020 118.731 118.700 0.085 0.000 2.166 426 N HA -0.274 4.466 4.740 0.000 0.000 0.186 426 N C 2.003 177.532 175.510 0.032 0.000 1.019 426 N CA 1.880 54.964 53.050 0.056 0.000 0.856 426 N CB 0.085 38.601 38.487 0.048 0.000 0.993 426 N HN 0.533 nan 8.380 nan 0.000 0.426 427 Q N 0.712 120.528 119.800 0.026 0.000 2.050 427 Q HA -0.030 4.310 4.340 0.000 0.000 0.202 427 Q C 2.155 178.156 176.000 0.003 0.000 0.980 427 Q CA 1.403 57.213 55.803 0.013 0.000 0.840 427 Q CB -0.087 28.657 28.738 0.010 0.000 0.898 427 Q HN 0.426 nan 8.270 nan 0.000 0.424 428 L N -0.649 120.572 121.223 -0.004 0.000 2.013 428 L HA -0.037 4.303 4.340 0.000 0.000 0.204 428 L C 2.418 179.280 176.870 -0.014 0.000 1.081 428 L CA 1.438 56.266 54.840 -0.019 0.000 0.751 428 L CB -0.438 41.596 42.059 -0.043 0.000 0.901 428 L HN 0.187 nan 8.230 nan 0.000 0.440 429 E N -0.145 120.051 120.200 -0.007 0.000 2.230 429 E HA 0.128 4.478 4.350 0.000 0.000 0.192 429 E C 0.680 177.286 176.600 0.010 0.000 0.987 429 E CA 0.647 57.047 56.400 -0.001 0.000 0.841 429 E CB 0.130 29.831 29.700 0.001 0.000 0.783 429 E HN 0.394 nan 8.360 nan 0.000 0.481 430 G N 0.731 109.542 108.800 0.019 0.000 2.781 430 G HA2 -0.185 3.775 3.960 0.000 0.000 0.683 430 G HA3 -0.185 3.775 3.960 0.000 0.000 0.683 430 G C -2.377 172.541 174.900 0.030 0.000 1.390 430 G CA -0.447 44.665 45.100 0.021 0.000 0.850 430 G HN 0.193 nan 8.290 nan 0.000 0.557 431 P HA 0.438 nan 4.420 nan 0.000 0.269 431 P C 0.461 177.776 177.300 0.026 0.000 1.209 431 P CA 0.549 63.666 63.100 0.028 0.000 0.776 431 P CB 1.166 32.877 31.700 0.018 0.000 0.876 432 V N 0.000 119.932 119.914 0.030 0.000 2.409 432 V HA 0.000 4.120 4.120 0.000 0.000 0.244 432 V CA 0.000 62.314 62.300 0.024 0.000 1.235 432 V CB 0.000 31.841 31.823 0.030 0.000 1.184 432 V HN 0.000 nan 8.190 nan 0.000 0.556