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 3er9_1_B DATA FIRST_RESID 12 DATA SEQUENCE NITLKIIETY LGRVPSVNEY HMLKSQARNI QKITVFNKDI FVSLVKKNKK DATA SEQUENCE RFFSDVNTSA SEIKDRILSY FSKQTQTYNI GKLFTIIELQ SVLVTTYTDI DATA SEQUENCE LGVLTIXXXX XXXXXXXXNV TSMEELARDM LNSMNVAVXX XXXXXXXXXV DATA SEQUENCE SSLVKNVNKL MEEYLRRHNK SCICYGSYSL YLINPNIRYG DIDILQTNSR DATA SEQUENCE TFLIDLAFLI KFITGNNIIL SKIPYLRNYM VIKDENDNHI IDSFNIRQDT DATA SEQUENCE MNVVPKIFID NIYIVDPTFQ LLNMIKMFSQ IDRLEDLSKD PEKFNARMAT DATA SEQUENCE MLEYVRYTHG IVFDGKRNNM PMKCIIDENN RIVTVTTKDY FSFKKCLVYL DATA SEQUENCE DENVLSSDIL DLNADTSCDF ESVTNSVYLI HDNIMYTYFS NTILLSDKGK DATA SEQUENCE VHEISARGLC AHILLYQMLT SGEYKQCLSD LLNSMMNRDK IPIYSHTERD DATA SEQUENCE KKPGRHGFIN IEKDIIVF 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 12 N HA 0.000 nan 4.740 nan 0.000 0.220 12 N C 0.000 175.532 175.510 0.037 0.000 1.280 12 N CA 0.000 53.063 53.050 0.021 0.000 0.885 12 N CB 0.000 38.506 38.487 0.032 0.000 1.341 13 I N 2.313 122.910 120.570 0.045 0.000 2.315 13 I HA -0.090 4.054 4.170 -0.043 0.000 0.248 13 I C 2.176 178.336 176.117 0.072 0.000 1.117 13 I CA 1.683 63.011 61.300 0.047 0.000 1.404 13 I CB -1.630 36.392 38.000 0.036 0.000 1.071 13 I HN 0.416 nan 8.210 nan 0.000 0.419 14 T N 1.858 116.474 114.554 0.104 0.000 2.759 14 T HA -0.182 4.143 4.350 -0.043 0.000 0.269 14 T C 2.099 176.937 174.700 0.229 0.000 1.042 14 T CA 1.209 63.397 62.100 0.146 0.000 1.140 14 T CB -0.404 68.569 68.868 0.176 0.000 0.864 14 T HN 0.301 nan 8.240 nan 0.000 0.455 15 L N 0.777 122.138 121.223 0.231 0.000 2.046 15 L HA -0.091 4.223 4.340 -0.043 0.000 0.208 15 L C 2.603 179.535 176.870 0.104 0.000 1.077 15 L CA 1.680 56.617 54.840 0.161 0.000 0.747 15 L CB -0.308 41.710 42.059 -0.067 0.000 0.896 15 L HN 0.150 nan 8.230 nan 0.000 0.432 16 K N -0.084 120.358 120.400 0.069 0.000 2.057 16 K HA -0.216 4.079 4.320 -0.043 0.000 0.207 16 K C 2.049 178.691 176.600 0.070 0.000 1.049 16 K CA 1.606 57.925 56.287 0.053 0.000 0.931 16 K CB -0.043 32.479 32.500 0.038 0.000 0.714 16 K HN 0.272 nan 8.250 nan 0.000 0.440 17 I N 1.827 122.443 120.570 0.076 0.000 2.091 17 I HA -0.317 3.827 4.170 -0.043 0.000 0.239 17 I C 2.410 178.590 176.117 0.104 0.000 1.061 17 I CA 1.571 62.913 61.300 0.070 0.000 1.317 17 I CB -1.020 37.006 38.000 0.043 0.000 1.031 17 I HN 0.262 nan 8.210 nan 0.000 0.401 18 I N 0.271 120.916 120.570 0.125 0.000 2.226 18 I HA -0.281 3.864 4.170 -0.043 0.000 0.245 18 I C 2.598 178.807 176.117 0.153 0.000 1.100 18 I CA 1.318 62.714 61.300 0.161 0.000 1.374 18 I CB -0.433 37.677 38.000 0.184 0.000 1.057 18 I HN 0.332 nan 8.210 nan 0.000 0.413 19 E N 0.716 120.984 120.200 0.112 0.000 2.077 19 E HA -0.206 4.118 4.350 -0.043 0.000 0.193 19 E C 2.088 178.721 176.600 0.056 0.000 0.989 19 E CA 1.823 58.263 56.400 0.068 0.000 0.800 19 E CB 0.092 29.819 29.700 0.045 0.000 0.746 19 E HN 0.375 nan 8.360 nan 0.000 0.452 20 T N 0.025 114.623 114.554 0.074 0.000 2.746 20 T HA -0.185 4.139 4.350 -0.043 0.000 0.267 20 T C 1.421 176.176 174.700 0.091 0.000 1.039 20 T CA 1.355 63.496 62.100 0.067 0.000 1.142 20 T CB -0.448 68.463 68.868 0.071 0.000 0.866 20 T HN 0.320 nan 8.240 nan 0.000 0.444 21 Y N 1.689 121.984 120.300 -0.009 0.000 2.145 21 Y HA 0.020 4.545 4.550 -0.043 0.000 0.286 21 Y C 1.881 177.753 175.900 -0.047 0.000 1.145 21 Y CA 1.067 59.154 58.100 -0.022 0.000 1.148 21 Y CB -0.512 37.934 38.460 -0.023 0.000 0.981 21 Y HN 0.128 nan 8.280 nan 0.000 0.507 22 L N -0.440 120.708 121.223 -0.125 0.000 2.478 22 L HA 0.090 4.405 4.340 -0.043 0.000 0.223 22 L C 1.723 178.479 176.870 -0.190 0.000 1.140 22 L CA 0.777 55.467 54.840 -0.250 0.000 0.842 22 L CB -0.902 41.077 42.059 -0.134 0.000 0.953 22 L HN 0.520 nan 8.230 nan 0.000 0.452 23 G N 1.703 110.439 108.800 -0.106 0.000 2.225 23 G HA2 -0.307 3.627 3.960 -0.043 0.000 0.267 23 G HA3 -0.307 3.627 3.960 -0.043 0.000 0.267 23 G C 0.246 175.118 174.900 -0.047 0.000 1.024 23 G CA 0.792 45.849 45.100 -0.071 0.000 0.784 23 G HN 0.610 nan 8.290 nan 0.000 0.507 24 R N -2.922 117.558 120.500 -0.033 0.000 2.712 24 R HA 0.593 4.907 4.340 -0.043 0.000 0.272 24 R C -0.840 175.465 176.300 0.010 0.000 1.032 24 R CA -1.058 55.038 56.100 -0.006 0.000 0.874 24 R CB 0.809 31.110 30.300 0.002 0.000 1.256 24 R HN 0.292 nan 8.270 nan 0.000 0.468 25 V N 2.315 122.242 119.914 0.020 0.000 2.446 25 V HA 0.184 4.279 4.120 -0.043 0.000 0.276 25 V C -1.918 174.198 176.094 0.037 0.000 1.030 25 V CA -1.158 61.155 62.300 0.021 0.000 1.033 25 V CB 0.531 32.362 31.823 0.013 0.000 0.993 25 V HN 0.637 nan 8.190 nan 0.000 0.477 26 P HA 0.075 nan 4.420 nan 0.000 0.261 26 P C 0.244 177.596 177.300 0.087 0.000 1.203 26 P CA 0.200 63.353 63.100 0.088 0.000 0.767 26 P CB 0.250 32.048 31.700 0.162 0.000 0.785 27 S N 2.088 117.840 115.700 0.087 0.000 2.587 27 S HA 0.021 4.465 4.470 -0.043 0.000 0.260 27 S C 1.478 176.144 174.600 0.109 0.000 1.353 27 S CA -0.541 57.708 58.200 0.081 0.000 0.995 27 S CB 0.070 63.319 63.200 0.083 0.000 0.912 27 S HN 0.161 nan 8.310 nan 0.000 0.568 28 V N 1.681 121.648 119.914 0.088 0.000 2.252 28 V HA -0.238 3.857 4.120 -0.043 0.000 0.249 28 V C 2.752 178.939 176.094 0.154 0.000 1.056 28 V CA 2.539 64.906 62.300 0.112 0.000 1.022 28 V CB -1.759 30.101 31.823 0.061 0.000 0.641 28 V HN 0.985 nan 8.190 nan 0.000 0.445 29 N N 0.400 119.167 118.700 0.112 0.000 2.061 29 N HA -0.232 4.482 4.740 -0.043 0.000 0.193 29 N C 1.810 177.397 175.510 0.128 0.000 1.030 29 N CA 2.256 55.377 53.050 0.118 0.000 0.856 29 N CB -0.222 38.314 38.487 0.082 0.000 1.023 29 N HN 0.651 nan 8.380 nan 0.000 0.424 30 E N -1.342 118.919 120.200 0.101 0.000 2.051 30 E HA -0.228 4.096 4.350 -0.043 0.000 0.192 30 E C 1.714 178.369 176.600 0.092 0.000 0.991 30 E CA 1.106 57.541 56.400 0.058 0.000 0.799 30 E CB -0.363 29.363 29.700 0.045 0.000 0.748 30 E HN 0.497 nan 8.360 nan 0.000 0.449 31 Y N 1.189 121.521 120.300 0.053 0.000 2.165 31 Y HA -0.304 4.221 4.550 -0.042 0.000 0.286 31 Y C 2.421 178.378 175.900 0.096 0.000 1.155 31 Y CA 2.217 60.355 58.100 0.063 0.000 1.164 31 Y CB -0.394 38.104 38.460 0.064 0.000 0.978 31 Y HN 0.133 nan 8.280 nan 0.000 0.513 32 H N -0.565 118.498 119.070 -0.012 0.000 2.321 32 H HA -0.156 4.375 4.556 -0.043 0.000 0.300 32 H C 2.035 177.325 175.328 -0.064 0.000 1.087 32 H CA 2.483 58.493 56.048 -0.063 0.000 1.319 32 H CB -0.181 29.609 29.762 0.047 0.000 1.379 32 H HN 0.229 nan 8.280 nan 0.000 0.501 33 M N -0.219 119.355 119.600 -0.042 0.000 2.132 33 M HA -0.073 4.382 4.480 -0.043 0.000 0.263 33 M C 2.119 178.438 176.300 0.032 0.000 1.065 33 M CA 1.184 56.484 55.300 0.001 0.000 1.122 33 M CB -0.536 32.090 32.600 0.044 0.000 1.365 33 M HN 0.345 nan 8.290 nan 0.000 0.411 34 L N -0.885 120.288 121.223 -0.083 0.000 2.509 34 L HA -0.021 4.293 4.340 -0.043 0.000 0.222 34 L C 2.309 179.101 176.870 -0.130 0.000 1.123 34 L CA 0.105 54.908 54.840 -0.062 0.000 0.856 34 L CB -0.620 41.392 42.059 -0.079 0.000 0.985 34 L HN 0.308 nan 8.230 nan 0.000 0.456 35 K N 1.378 121.605 120.400 -0.288 0.000 2.071 35 K HA -0.310 3.984 4.320 -0.043 0.000 0.217 35 K C 2.365 178.843 176.600 -0.202 0.000 1.054 35 K CA 2.463 58.511 56.287 -0.397 0.000 0.937 35 K CB -0.102 32.077 32.500 -0.535 0.000 0.719 35 K HN 0.404 nan 8.250 nan 0.000 0.454 36 S N 0.215 115.826 115.700 -0.148 0.000 2.368 36 S HA -0.143 4.301 4.470 -0.043 0.000 0.225 36 S C 1.749 176.306 174.600 -0.071 0.000 1.030 36 S CA 0.854 58.996 58.200 -0.098 0.000 0.999 36 S CB -0.267 62.877 63.200 -0.092 0.000 0.844 36 S HN 0.343 nan 8.310 nan 0.000 0.459 37 Q N 1.221 120.992 119.800 -0.048 0.000 2.541 37 Q HA 0.251 4.566 4.340 -0.043 0.000 0.215 37 Q C 2.270 178.214 176.000 -0.094 0.000 0.977 37 Q CA 0.743 56.514 55.803 -0.053 0.000 0.934 37 Q CB -0.923 27.808 28.738 -0.012 0.000 0.988 37 Q HN 0.738 nan 8.270 nan 0.000 0.521 38 A N 1.487 124.254 122.820 -0.088 0.000 1.929 38 A HA -0.319 3.975 4.320 -0.043 0.000 0.221 38 A C 2.206 179.745 177.584 -0.075 0.000 1.211 38 A CA 2.108 54.099 52.037 -0.078 0.000 0.657 38 A CB -0.568 18.401 19.000 -0.050 0.000 0.827 38 A HN 0.351 nan 8.150 nan 0.000 0.462 39 R N -0.802 119.661 120.500 -0.063 0.000 2.066 39 R HA -0.121 4.194 4.340 -0.043 0.000 0.232 39 R C 2.061 178.319 176.300 -0.070 0.000 1.131 39 R CA 1.534 57.603 56.100 -0.053 0.000 0.955 39 R CB -0.279 29.997 30.300 -0.040 0.000 0.851 39 R HN 0.611 nan 8.270 nan 0.000 0.432 40 N N 0.565 119.213 118.700 -0.087 0.000 2.188 40 N HA -0.140 4.574 4.740 -0.043 0.000 0.184 40 N C 1.891 177.306 175.510 -0.160 0.000 1.018 40 N CA 1.343 54.331 53.050 -0.103 0.000 0.858 40 N CB -0.086 38.344 38.487 -0.095 0.000 0.989 40 N HN 0.286 nan 8.380 nan 0.000 0.426 41 I N 1.390 121.820 120.570 -0.234 0.000 2.163 41 I HA -0.300 3.845 4.170 -0.043 0.000 0.243 41 I C 2.673 178.653 176.117 -0.228 0.000 1.085 41 I CA 1.125 62.178 61.300 -0.412 0.000 1.347 41 I CB -0.300 37.396 38.000 -0.507 0.000 1.044 41 I HN 0.209 nan 8.210 nan 0.000 0.408 42 Q N 1.313 121.041 119.800 -0.121 0.000 2.135 42 Q HA -0.255 4.059 4.340 -0.043 0.000 0.204 42 Q C 2.172 178.157 176.000 -0.024 0.000 0.981 42 Q CA 1.681 57.456 55.803 -0.046 0.000 0.856 42 Q CB 0.073 28.795 28.738 -0.027 0.000 0.902 42 Q HN 0.412 nan 8.270 nan 0.000 0.425 43 K N 0.035 120.412 120.400 -0.039 0.000 2.057 43 K HA -0.142 4.152 4.320 -0.043 0.000 0.207 43 K C 2.058 178.660 176.600 0.003 0.000 1.049 43 K CA 1.485 57.764 56.287 -0.015 0.000 0.931 43 K CB -0.112 32.364 32.500 -0.040 0.000 0.714 43 K HN 0.297 nan 8.250 nan 0.000 0.440 44 I N 0.528 121.080 120.570 -0.030 0.000 2.202 44 I HA -0.268 3.876 4.170 -0.043 0.000 0.242 44 I C 2.242 178.421 176.117 0.104 0.000 1.091 44 I CA 1.252 62.567 61.300 0.026 0.000 1.368 44 I CB -0.474 37.546 38.000 0.034 0.000 1.058 44 I HN 0.166 nan 8.210 nan 0.000 0.410 45 T N 0.560 115.167 114.554 0.088 0.000 2.684 45 T HA -0.144 4.181 4.350 -0.043 0.000 0.267 45 T C 1.958 176.699 174.700 0.067 0.000 1.036 45 T CA 1.450 63.612 62.100 0.103 0.000 1.148 45 T CB -0.264 68.660 68.868 0.094 0.000 0.863 45 T HN 0.109 nan 8.240 nan 0.000 0.436 46 V N 0.554 120.505 119.914 0.062 0.000 2.626 46 V HA 0.047 4.141 4.120 -0.043 0.000 0.252 46 V C 1.077 177.206 176.094 0.059 0.000 1.067 46 V CA 0.299 62.627 62.300 0.047 0.000 1.081 46 V CB -0.838 31.012 31.823 0.044 0.000 0.686 46 V HN 0.417 nan 8.190 nan 0.000 0.468 47 F N 2.599 122.493 119.950 -0.093 0.000 2.623 47 F HA 0.002 4.504 4.527 -0.041 0.000 0.383 47 F C 0.816 176.506 175.800 -0.183 0.000 1.077 47 F CA -0.109 57.806 58.000 -0.143 0.000 1.268 47 F CB -0.047 38.827 39.000 -0.211 0.000 1.053 47 F HN 0.080 nan 8.300 nan 0.000 0.571 48 N N 6.019 124.348 118.700 -0.619 0.000 2.415 48 N HA -0.004 4.710 4.740 -0.043 0.000 0.250 48 N C 0.719 175.878 175.510 -0.586 0.000 1.127 48 N CA -0.113 52.650 53.050 -0.478 0.000 0.945 48 N CB 0.580 38.852 38.487 -0.358 0.000 1.196 48 N HN 0.531 nan 8.380 nan 0.000 0.499 49 K N 2.286 122.445 120.400 -0.403 0.000 2.147 49 K HA -0.095 4.199 4.320 -0.043 0.000 0.205 49 K C 0.739 177.246 176.600 -0.155 0.000 1.049 49 K CA 0.939 57.029 56.287 -0.329 0.000 0.936 49 K CB 0.164 32.493 32.500 -0.286 0.000 0.722 49 K HN 0.560 nan 8.250 nan 0.000 0.446 50 D N 1.127 121.437 120.400 -0.149 0.000 2.117 50 D HA -0.099 4.515 4.640 -0.043 0.000 0.198 50 D C 1.948 178.191 176.300 -0.095 0.000 0.982 50 D CA 0.702 54.643 54.000 -0.098 0.000 0.828 50 D CB 0.022 40.770 40.800 -0.086 0.000 0.967 50 D HN 0.044 nan 8.370 nan 0.000 0.464 51 I N 0.672 121.161 120.570 -0.134 0.000 2.226 51 I HA -0.230 3.915 4.170 -0.043 0.000 0.245 51 I C 2.336 178.417 176.117 -0.060 0.000 1.100 51 I CA 0.753 61.989 61.300 -0.107 0.000 1.374 51 I CB -1.078 36.830 38.000 -0.155 0.000 1.057 51 I HN -0.063 nan 8.210 nan 0.000 0.413 52 F N 1.724 121.528 119.950 -0.243 0.000 2.102 52 F HA -0.177 4.324 4.527 -0.043 0.000 0.298 52 F C 2.490 178.214 175.800 -0.126 0.000 1.105 52 F CA 1.378 59.280 58.000 -0.163 0.000 1.239 52 F CB -0.449 38.463 39.000 -0.147 0.000 0.991 52 F HN -0.189 nan 8.300 nan 0.000 0.474 53 V N -0.639 119.205 119.914 -0.117 0.000 2.392 53 V HA -0.326 3.768 4.120 -0.043 0.000 0.249 53 V C 2.672 178.662 176.094 -0.173 0.000 1.059 53 V CA 2.060 64.253 62.300 -0.178 0.000 1.051 53 V CB -1.157 30.615 31.823 -0.084 0.000 0.658 53 V HN 0.521 nan 8.190 nan 0.000 0.455 54 S N -0.476 115.154 115.700 -0.118 0.000 2.355 54 S HA -0.127 4.317 4.470 -0.043 0.000 0.222 54 S C 1.950 176.509 174.600 -0.067 0.000 1.031 54 S CA 1.562 59.718 58.200 -0.073 0.000 0.993 54 S CB -0.296 62.877 63.200 -0.046 0.000 0.859 54 S HN 0.516 nan 8.310 nan 0.000 0.453 55 L N 1.043 122.211 121.223 -0.092 0.000 2.046 55 L HA -0.073 4.241 4.340 -0.043 0.000 0.208 55 L C 2.562 179.413 176.870 -0.031 0.000 1.077 55 L CA 1.153 55.982 54.840 -0.018 0.000 0.747 55 L CB -0.745 41.344 42.059 0.049 0.000 0.896 55 L HN 0.238 nan 8.230 nan 0.000 0.432 56 V N -0.016 119.751 119.914 -0.245 0.000 2.295 56 V HA -0.298 3.797 4.120 -0.043 0.000 0.246 56 V C 2.499 178.590 176.094 -0.004 0.000 1.049 56 V CA 1.810 64.020 62.300 -0.151 0.000 1.024 56 V CB -0.556 31.068 31.823 -0.332 0.000 0.648 56 V HN 0.419 nan 8.190 nan 0.000 0.447 57 K N 0.085 120.464 120.400 -0.036 0.000 2.032 57 K HA -0.240 4.054 4.320 -0.043 0.000 0.209 57 K C 2.299 178.931 176.600 0.053 0.000 1.048 57 K CA 1.712 58.007 56.287 0.013 0.000 0.927 57 K CB -0.262 32.232 32.500 -0.010 0.000 0.712 57 K HN 0.345 nan 8.250 nan 0.000 0.441 58 K N 1.244 121.673 120.400 0.049 0.000 2.103 58 K HA -0.226 4.068 4.320 -0.043 0.000 0.207 58 K C 1.862 178.533 176.600 0.118 0.000 1.048 58 K CA 1.864 58.191 56.287 0.067 0.000 0.930 58 K CB -0.095 32.444 32.500 0.066 0.000 0.716 58 K HN 0.076 nan 8.250 nan 0.000 0.444 59 N N 0.629 119.446 118.700 0.194 0.000 2.188 59 N HA -0.169 4.545 4.740 -0.043 0.000 0.184 59 N C 1.773 177.521 175.510 0.397 0.000 1.018 59 N CA 1.114 54.374 53.050 0.350 0.000 0.858 59 N CB 0.055 38.794 38.487 0.420 0.000 0.989 59 N HN 0.115 nan 8.380 nan 0.000 0.426 60 K N 0.732 121.312 120.400 0.300 0.000 2.097 60 K HA -0.191 4.103 4.320 -0.043 0.000 0.206 60 K C 1.617 178.351 176.600 0.223 0.000 1.049 60 K CA 1.470 57.958 56.287 0.334 0.000 0.933 60 K CB -0.002 32.611 32.500 0.188 0.000 0.717 60 K HN 0.222 nan 8.250 nan 0.000 0.442 61 K N 0.383 120.850 120.400 0.111 0.000 2.217 61 K HA -0.067 4.228 4.320 -0.043 0.000 0.202 61 K C 1.950 178.521 176.600 -0.048 0.000 1.051 61 K CA 1.062 57.370 56.287 0.036 0.000 0.952 61 K CB -0.140 32.368 32.500 0.013 0.000 0.736 61 K HN 0.054 nan 8.250 nan 0.000 0.453 62 R N -0.711 119.715 120.500 -0.123 0.000 2.066 62 R HA 0.133 4.448 4.340 -0.043 0.000 0.224 62 R C 1.395 177.313 176.300 -0.637 0.000 1.122 62 R CA 1.465 57.289 56.100 -0.459 0.000 0.974 62 R CB -0.122 29.726 30.300 -0.754 0.000 0.871 62 R HN 0.321 nan 8.270 nan 0.000 0.435 63 F N -2.121 117.814 119.950 -0.026 0.000 2.724 63 F HA 0.219 4.721 4.527 -0.042 0.000 0.306 63 F C 0.518 175.953 175.800 -0.608 0.000 1.100 63 F CA -0.082 57.732 58.000 -0.311 0.000 1.255 63 F CB 0.629 39.374 39.000 -0.424 0.000 1.072 63 F HN -0.146 nan 8.300 nan 0.000 0.589 64 F N -0.556 119.497 119.950 0.171 0.000 2.790 64 F HA 0.181 4.683 4.527 -0.043 0.000 0.371 64 F C 1.805 177.644 175.800 0.066 0.000 1.293 64 F CA -0.537 57.532 58.000 0.115 0.000 1.205 64 F CB -0.307 38.762 39.000 0.116 0.000 1.047 64 F HN -0.113 nan 8.300 nan 0.000 0.510 65 S N -0.211 115.568 115.700 0.131 0.000 2.387 65 S HA -0.260 4.184 4.470 -0.043 0.000 0.230 65 S C 1.643 176.293 174.600 0.083 0.000 1.035 65 S CA 1.879 60.130 58.200 0.084 0.000 1.014 65 S CB -0.443 62.772 63.200 0.025 0.000 0.836 65 S HN 0.579 nan 8.310 nan 0.000 0.466 66 D N 1.129 121.579 120.400 0.083 0.000 2.363 66 D HA 0.020 4.635 4.640 -0.043 0.000 0.226 66 D C 0.197 176.551 176.300 0.091 0.000 1.020 66 D CA 0.032 54.075 54.000 0.071 0.000 0.892 66 D CB -0.395 40.438 40.800 0.055 0.000 0.900 66 D HN 0.341 nan 8.370 nan 0.000 0.531 67 V N 2.213 122.205 119.914 0.132 0.000 2.427 67 V HA 0.024 4.118 4.120 -0.043 0.000 0.268 67 V C 0.353 176.494 176.094 0.079 0.000 1.046 67 V CA -0.596 61.775 62.300 0.119 0.000 0.970 67 V CB 0.793 32.710 31.823 0.157 0.000 1.001 67 V HN 0.103 nan 8.190 nan 0.000 0.476 68 N N 4.763 123.497 118.700 0.057 0.000 2.663 68 N HA 0.240 4.954 4.740 -0.043 0.000 0.250 68 N C 0.061 175.592 175.510 0.035 0.000 1.129 68 N CA 0.004 53.079 53.050 0.042 0.000 0.995 68 N CB 0.938 39.445 38.487 0.033 0.000 1.324 68 N HN 0.879 nan 8.380 nan 0.000 0.512 69 T N -2.468 112.108 114.554 0.037 0.000 2.956 69 T HA 0.403 4.727 4.350 -0.043 0.000 0.312 69 T C 0.172 174.890 174.700 0.030 0.000 1.151 69 T CA -0.961 61.157 62.100 0.031 0.000 1.024 69 T CB 1.331 70.217 68.868 0.030 0.000 1.140 69 T HN 0.189 nan 8.240 nan 0.000 0.473 70 S N 1.515 117.230 115.700 0.024 0.000 2.614 70 S HA 0.602 5.047 4.470 -0.043 0.000 0.265 70 S C 1.798 176.409 174.600 0.018 0.000 1.303 70 S CA -0.398 57.814 58.200 0.020 0.000 1.000 70 S CB 0.697 63.907 63.200 0.016 0.000 0.935 70 S HN 1.305 nan 8.310 nan 0.000 0.551 71 A N 1.149 123.977 122.820 0.013 0.000 1.972 71 A HA -0.017 4.278 4.320 -0.043 0.000 0.219 71 A C 2.394 179.979 177.584 0.003 0.000 1.169 71 A CA 1.759 53.800 52.037 0.006 0.000 0.635 71 A CB -1.434 17.568 19.000 0.002 0.000 0.810 71 A HN 0.967 nan 8.150 nan 0.000 0.446 72 S N -0.261 115.443 115.700 0.006 0.000 2.368 72 S HA -0.202 4.242 4.470 -0.043 0.000 0.225 72 S C 1.856 176.463 174.600 0.012 0.000 1.030 72 S CA 1.668 59.872 58.200 0.007 0.000 0.999 72 S CB -0.380 62.825 63.200 0.009 0.000 0.844 72 S HN 0.677 nan 8.310 nan 0.000 0.459 73 E N 0.417 120.628 120.200 0.018 0.000 2.077 73 E HA -0.099 4.226 4.350 -0.043 0.000 0.193 73 E C 2.101 178.721 176.600 0.034 0.000 0.989 73 E CA 1.226 57.643 56.400 0.028 0.000 0.800 73 E CB -0.196 29.522 29.700 0.030 0.000 0.746 73 E HN 0.460 nan 8.360 nan 0.000 0.452 74 I N 1.718 122.302 120.570 0.024 0.000 2.142 74 I HA -0.259 3.885 4.170 -0.043 0.000 0.240 74 I C 2.474 178.577 176.117 -0.023 0.000 1.078 74 I CA 1.419 62.730 61.300 0.017 0.000 1.343 74 I CB -1.091 36.910 38.000 0.002 0.000 1.046 74 I HN 0.079 nan 8.210 nan 0.000 0.405 75 K N 0.732 121.117 120.400 -0.025 0.000 2.044 75 K HA -0.264 4.030 4.320 -0.043 0.000 0.210 75 K C 2.007 178.599 176.600 -0.014 0.000 1.049 75 K CA 2.043 58.310 56.287 -0.034 0.000 0.927 75 K CB -0.239 32.249 32.500 -0.020 0.000 0.713 75 K HN 0.308 nan 8.250 nan 0.000 0.443 76 D N 0.286 120.692 120.400 0.010 0.000 2.117 76 D HA -0.160 4.455 4.640 -0.043 0.000 0.197 76 D C 1.883 178.217 176.300 0.057 0.000 0.987 76 D CA 1.036 55.055 54.000 0.032 0.000 0.829 76 D CB 0.173 40.994 40.800 0.035 0.000 0.961 76 D HN 0.257 nan 8.370 nan 0.000 0.460 77 R N 0.097 120.640 120.500 0.071 0.000 2.081 77 R HA -0.072 4.242 4.340 -0.043 0.000 0.235 77 R C 2.663 179.035 176.300 0.120 0.000 1.131 77 R CA 0.901 57.094 56.100 0.155 0.000 0.960 77 R CB -0.154 30.292 30.300 0.243 0.000 0.856 77 R HN 0.308 nan 8.270 nan 0.000 0.436 78 I N 0.821 121.296 120.570 -0.158 0.000 2.163 78 I HA -0.286 3.859 4.170 -0.043 0.000 0.240 78 I C 2.255 178.434 176.117 0.104 0.000 1.081 78 I CA 1.360 62.435 61.300 -0.373 0.000 1.353 78 I CB -0.293 37.470 38.000 -0.395 0.000 1.054 78 I HN 0.145 nan 8.210 nan 0.000 0.407 79 L N -0.218 121.063 121.223 0.097 0.000 2.131 79 L HA -0.174 4.140 4.340 -0.043 0.000 0.210 79 L C 2.667 179.619 176.870 0.138 0.000 1.092 79 L CA 0.961 55.885 54.840 0.140 0.000 0.759 79 L CB -0.565 41.532 42.059 0.064 0.000 0.903 79 L HN 0.194 nan 8.230 nan 0.000 0.435 80 S N -1.047 114.726 115.700 0.122 0.000 2.368 80 S HA -0.216 4.228 4.470 -0.043 0.000 0.225 80 S C 1.889 176.556 174.600 0.112 0.000 1.030 80 S CA 1.177 59.441 58.200 0.107 0.000 0.999 80 S CB -0.297 62.976 63.200 0.121 0.000 0.844 80 S HN 0.391 nan 8.310 nan 0.000 0.459 81 Y N 0.826 121.172 120.300 0.076 0.000 2.242 81 Y HA 0.026 4.550 4.550 -0.043 0.000 0.291 81 Y C 1.417 177.248 175.900 -0.115 0.000 1.137 81 Y CA 1.053 59.164 58.100 0.018 0.000 1.181 81 Y CB -0.349 38.186 38.460 0.125 0.000 0.989 81 Y HN 0.237 nan 8.280 nan 0.000 0.527 82 F N -0.976 118.991 119.950 0.029 0.000 2.805 82 F HA -0.030 4.471 4.527 -0.043 0.000 0.301 82 F C 1.706 177.437 175.800 -0.114 0.000 1.196 82 F CA 0.886 58.855 58.000 -0.052 0.000 1.439 82 F CB 0.084 39.087 39.000 0.005 0.000 1.117 82 F HN -0.072 nan 8.300 nan 0.000 0.581 83 S N -1.572 114.103 115.700 -0.042 0.000 2.787 83 S HA 0.047 4.492 4.470 -0.043 0.000 0.255 83 S C 1.649 176.130 174.600 -0.198 0.000 1.051 83 S CA -0.424 57.711 58.200 -0.108 0.000 1.124 83 S CB 0.237 63.411 63.200 -0.043 0.000 1.104 83 S HN 0.209 nan 8.310 nan 0.000 0.623 84 K N 1.665 121.908 120.400 -0.261 0.000 2.152 84 K HA -0.214 4.080 4.320 -0.043 0.000 0.206 84 K C 1.624 178.054 176.600 -0.284 0.000 1.048 84 K CA 1.564 57.697 56.287 -0.257 0.000 0.933 84 K CB 0.045 32.333 32.500 -0.353 0.000 0.721 84 K HN 0.255 nan 8.250 nan 0.000 0.447 85 Q N -0.405 119.165 119.800 -0.383 0.000 2.170 85 Q HA -0.138 4.176 4.340 -0.043 0.000 0.203 85 Q C 1.943 177.679 176.000 -0.440 0.000 0.976 85 Q CA 2.009 57.541 55.803 -0.452 0.000 0.858 85 Q CB -0.935 27.325 28.738 -0.796 0.000 0.907 85 Q HN 0.471 nan 8.270 nan 0.000 0.433 86 T N -2.176 112.151 114.554 -0.378 0.000 2.977 86 T HA -0.157 4.167 4.350 -0.043 0.000 0.271 86 T C 1.340 175.877 174.700 -0.272 0.000 1.105 86 T CA 1.214 63.133 62.100 -0.300 0.000 1.116 86 T CB -0.071 68.680 68.868 -0.195 0.000 0.878 86 T HN 0.367 nan 8.240 nan 0.000 0.509 87 Q N 0.436 120.091 119.800 -0.241 0.000 2.135 87 Q HA 0.247 4.562 4.340 -0.043 0.000 0.222 87 Q C -0.599 175.312 176.000 -0.149 0.000 0.808 87 Q CA -0.189 55.538 55.803 -0.128 0.000 1.049 87 Q CB 1.301 30.023 28.738 -0.026 0.000 1.168 87 Q HN 0.371 nan 8.270 nan 0.000 0.483 88 T N -0.239 114.104 114.554 -0.352 0.000 2.792 88 T HA 0.312 4.636 4.350 -0.043 0.000 0.280 88 T C -0.444 173.987 174.700 -0.447 0.000 0.990 88 T CA -0.383 61.573 62.100 -0.240 0.000 0.960 88 T CB 0.760 69.518 68.868 -0.184 0.000 0.939 88 T HN 0.122 nan 8.240 nan 0.000 0.439 89 Y N 0.481 120.747 120.300 -0.058 0.000 2.483 89 Y HA 0.286 4.810 4.550 -0.043 0.000 0.258 89 Y C 1.517 177.385 175.900 -0.055 0.000 1.083 89 Y CA -0.641 57.427 58.100 -0.053 0.000 1.283 89 Y CB 0.423 38.861 38.460 -0.037 0.000 1.178 89 Y HN 0.478 nan 8.280 nan 0.000 0.515 90 N N 2.274 121.019 118.700 0.075 0.000 2.438 90 N HA -0.051 4.663 4.740 -0.043 0.000 0.267 90 N C 1.018 176.502 175.510 -0.043 0.000 1.222 90 N CA 0.265 53.333 53.050 0.030 0.000 0.930 90 N CB 0.568 39.076 38.487 0.035 0.000 1.083 90 N HN 0.154 nan 8.380 nan 0.000 0.476 91 I N 3.631 124.162 120.570 -0.065 0.000 2.264 91 I HA -0.176 3.969 4.170 -0.043 0.000 0.248 91 I C 2.236 178.230 176.117 -0.206 0.000 1.111 91 I CA 1.074 62.249 61.300 -0.209 0.000 1.382 91 I CB -1.630 36.278 38.000 -0.153 0.000 1.060 91 I HN 0.638 nan 8.210 nan 0.000 0.418 92 G N 1.019 109.831 108.800 0.020 0.000 2.421 92 G HA2 -0.239 3.696 3.960 -0.043 0.000 0.216 92 G HA3 -0.239 3.696 3.960 -0.043 0.000 0.216 92 G C 1.814 176.774 174.900 0.100 0.000 1.171 92 G CA 0.424 45.615 45.100 0.151 0.000 0.775 92 G HN 0.340 nan 8.290 nan 0.000 0.543 93 K N -0.121 120.297 120.400 0.029 0.000 2.097 93 K HA 0.063 4.357 4.320 -0.043 0.000 0.206 93 K C 2.507 179.105 176.600 -0.003 0.000 1.049 93 K CA 0.696 56.996 56.287 0.021 0.000 0.933 93 K CB -0.281 32.221 32.500 0.004 0.000 0.717 93 K HN 0.259 nan 8.250 nan 0.000 0.442 94 L N -0.203 120.968 121.223 -0.087 0.000 2.046 94 L HA -0.180 4.135 4.340 -0.043 0.000 0.208 94 L C 2.220 179.067 176.870 -0.039 0.000 1.077 94 L CA 1.100 55.867 54.840 -0.123 0.000 0.747 94 L CB -0.379 41.527 42.059 -0.255 0.000 0.896 94 L HN 0.076 nan 8.230 nan 0.000 0.432 95 F N 0.040 120.001 119.950 0.019 0.000 2.134 95 F HA -0.204 4.299 4.527 -0.040 0.000 0.299 95 F C 2.689 178.501 175.800 0.019 0.000 1.097 95 F CA 1.501 59.506 58.000 0.009 0.000 1.264 95 F CB -1.298 37.700 39.000 -0.004 0.000 1.001 95 F HN 0.002 nan 8.300 nan 0.000 0.479 96 T N 0.669 115.351 114.554 0.214 0.000 2.708 96 T HA -0.161 4.163 4.350 -0.043 0.000 0.266 96 T C 2.240 177.030 174.700 0.149 0.000 1.037 96 T CA 1.570 63.759 62.100 0.147 0.000 1.146 96 T CB -0.511 68.421 68.868 0.107 0.000 0.865 96 T HN 0.141 nan 8.240 nan 0.000 0.435 97 I N 0.520 121.161 120.570 0.118 0.000 2.226 97 I HA -0.149 3.995 4.170 -0.043 0.000 0.245 97 I C 2.238 178.420 176.117 0.108 0.000 1.100 97 I CA 1.297 62.651 61.300 0.091 0.000 1.374 97 I CB -0.413 37.561 38.000 -0.043 0.000 1.057 97 I HN 0.225 nan 8.210 nan 0.000 0.413 98 I N 0.519 121.164 120.570 0.125 0.000 2.179 98 I HA -0.311 3.833 4.170 -0.043 0.000 0.242 98 I C 2.660 178.811 176.117 0.057 0.000 1.088 98 I CA 1.564 62.913 61.300 0.081 0.000 1.357 98 I CB -0.394 37.641 38.000 0.058 0.000 1.051 98 I HN 0.302 nan 8.210 nan 0.000 0.409 99 E N 1.399 121.653 120.200 0.091 0.000 2.058 99 E HA -0.229 4.095 4.350 -0.043 0.000 0.194 99 E C 2.353 179.002 176.600 0.081 0.000 0.997 99 E CA 1.361 57.804 56.400 0.071 0.000 0.801 99 E CB -0.057 29.692 29.700 0.082 0.000 0.746 99 E HN 0.440 nan 8.360 nan 0.000 0.450 100 L N 0.341 121.650 121.223 0.142 0.000 2.056 100 L HA -0.184 4.131 4.340 -0.043 0.000 0.207 100 L C 2.780 179.682 176.870 0.054 0.000 1.078 100 L CA 1.208 56.170 54.840 0.204 0.000 0.749 100 L CB -0.424 41.885 42.059 0.416 0.000 0.901 100 L HN 0.218 nan 8.230 nan 0.000 0.433 101 Q N -0.513 119.307 119.800 0.034 0.000 2.124 101 Q HA -0.163 4.152 4.340 -0.043 0.000 0.202 101 Q C 2.458 178.399 176.000 -0.099 0.000 0.977 101 Q CA 1.633 57.380 55.803 -0.092 0.000 0.850 101 Q CB -0.056 28.666 28.738 -0.027 0.000 0.901 101 Q HN 0.405 nan 8.270 nan 0.000 0.429 102 S N 0.098 115.764 115.700 -0.057 0.000 2.368 102 S HA -0.135 4.309 4.470 -0.043 0.000 0.225 102 S C 2.093 176.643 174.600 -0.083 0.000 1.030 102 S CA 1.143 59.295 58.200 -0.079 0.000 0.999 102 S CB -0.215 62.957 63.200 -0.048 0.000 0.844 102 S HN 0.166 nan 8.310 nan 0.000 0.459 103 V N 2.208 122.098 119.914 -0.040 0.000 2.287 103 V HA -0.202 3.893 4.120 -0.043 0.000 0.248 103 V C 2.207 178.285 176.094 -0.027 0.000 1.053 103 V CA 1.678 63.974 62.300 -0.007 0.000 1.027 103 V CB -0.763 31.091 31.823 0.052 0.000 0.646 103 V HN 0.414 nan 8.190 nan 0.000 0.447 104 L N -0.572 120.588 121.223 -0.105 0.000 1.994 104 L HA -0.167 4.148 4.340 -0.043 0.000 0.208 104 L C 2.521 179.232 176.870 -0.264 0.000 1.071 104 L CA 1.339 56.107 54.840 -0.120 0.000 0.745 104 L CB -0.735 41.123 42.059 -0.336 0.000 0.892 104 L HN 0.182 nan 8.230 nan 0.000 0.431 105 V N 0.016 119.620 119.914 -0.516 0.000 2.332 105 V HA -0.307 3.788 4.120 -0.043 0.000 0.248 105 V C 2.669 178.505 176.094 -0.430 0.000 1.055 105 V CA 2.502 64.219 62.300 -0.972 0.000 1.038 105 V CB -0.922 30.449 31.823 -0.753 0.000 0.651 105 V HN 0.716 nan 8.190 nan 0.000 0.450 106 T N -3.073 111.372 114.554 -0.183 0.000 3.054 106 T HA -0.067 4.257 4.350 -0.043 0.000 0.259 106 T C 1.512 176.235 174.700 0.038 0.000 1.092 106 T CA 1.384 63.458 62.100 -0.044 0.000 1.121 106 T CB -0.045 68.805 68.868 -0.030 0.000 0.912 106 T HN 0.617 nan 8.240 nan 0.000 0.489 107 T N -2.816 111.778 114.554 0.066 0.000 2.954 107 T HA 0.213 4.538 4.350 -0.043 0.000 0.252 107 T C 1.478 176.291 174.700 0.189 0.000 0.983 107 T CA -0.243 61.929 62.100 0.120 0.000 0.941 107 T CB -0.724 68.203 68.868 0.097 0.000 1.141 107 T HN 0.222 nan 8.240 nan 0.000 0.500 108 Y N 3.737 124.131 120.300 0.157 0.000 2.102 108 Y HA -0.269 4.255 4.550 -0.043 0.000 0.280 108 Y C 2.774 178.848 175.900 0.290 0.000 1.178 108 Y CA 2.892 61.154 58.100 0.269 0.000 1.146 108 Y CB -0.630 38.088 38.460 0.430 0.000 0.968 108 Y HN 0.455 nan 8.280 nan 0.000 0.504 109 T N -2.911 111.898 114.554 0.425 0.000 2.821 109 T HA -0.166 4.159 4.350 -0.043 0.000 0.267 109 T C 1.580 176.383 174.700 0.171 0.000 1.046 109 T CA 1.516 63.803 62.100 0.312 0.000 1.139 109 T CB -0.432 68.630 68.868 0.324 0.000 0.871 109 T HN 0.338 nan 8.240 nan 0.000 0.454 110 D N 1.051 121.550 120.400 0.164 0.000 2.149 110 D HA 0.035 4.650 4.640 -0.043 0.000 0.201 110 D C 2.087 178.511 176.300 0.207 0.000 0.972 110 D CA 0.707 54.800 54.000 0.155 0.000 0.835 110 D CB 0.001 40.886 40.800 0.141 0.000 0.966 110 D HN 0.343 nan 8.370 nan 0.000 0.476 111 I N 0.389 121.054 120.570 0.159 0.000 2.260 111 I HA -0.070 4.074 4.170 -0.043 0.000 0.237 111 I C 2.463 178.737 176.117 0.262 0.000 1.075 111 I CA 0.851 62.274 61.300 0.204 0.000 1.376 111 I CB -0.955 37.141 38.000 0.161 0.000 1.107 111 I HN -0.025 nan 8.210 nan 0.000 0.420 112 L N -0.199 120.988 121.223 -0.061 0.000 2.425 112 L HA 0.206 4.520 4.340 -0.043 0.000 0.215 112 L C 2.518 179.321 176.870 -0.111 0.000 1.065 112 L CA 0.724 55.485 54.840 -0.131 0.000 0.842 112 L CB -0.809 40.981 42.059 -0.448 0.000 1.033 112 L HN 0.222 nan 8.230 nan 0.000 0.474 113 G N 0.606 109.298 108.800 -0.179 0.000 2.440 113 G HA2 -0.218 3.716 3.960 -0.043 0.000 0.218 113 G HA3 -0.218 3.716 3.960 -0.043 0.000 0.218 113 G C 1.512 176.494 174.900 0.137 0.000 1.154 113 G CA 1.082 46.254 45.100 0.121 0.000 0.767 113 G HN 0.172 nan 8.290 nan 0.000 0.552 114 V N 1.272 121.247 119.914 0.100 0.000 2.688 114 V HA -0.142 3.952 4.120 -0.043 0.000 0.256 114 V C 2.781 178.923 176.094 0.080 0.000 1.084 114 V CA 1.170 63.510 62.300 0.067 0.000 1.103 114 V CB -0.450 31.368 31.823 -0.008 0.000 0.688 114 V HN 0.384 nan 8.190 nan 0.000 0.480 115 L N 0.822 122.125 121.223 0.134 0.000 2.265 115 L HA -0.112 4.202 4.340 -0.043 0.000 0.215 115 L C 2.160 179.200 176.870 0.283 0.000 1.117 115 L CA 1.828 56.797 54.840 0.215 0.000 0.782 115 L CB -0.868 41.341 42.059 0.250 0.000 0.914 115 L HN 0.590 nan 8.230 nan 0.000 0.441 116 T N -2.696 111.993 114.554 0.225 0.000 3.176 116 T HA 0.401 4.725 4.350 -0.043 0.000 0.263 116 T C 0.357 175.118 174.700 0.102 0.000 1.021 116 T CA -0.391 61.811 62.100 0.171 0.000 0.905 116 T CB -0.375 68.599 68.868 0.175 0.000 1.057 116 T HN 0.221 nan 8.240 nan 0.000 0.558 131 V N 0.054 119.966 119.914 -0.003 0.000 2.407 131 V HA -0.194 3.900 4.120 -0.043 0.000 0.248 131 V C 2.627 178.724 176.094 0.004 0.000 1.055 131 V CA 2.451 64.759 62.300 0.014 0.000 1.049 131 V CB -1.758 30.078 31.823 0.023 0.000 0.662 131 V HN 0.330 nan 8.190 nan 0.000 0.455 132 T N 1.022 115.574 114.554 -0.003 0.000 2.680 132 T HA -0.300 4.025 4.350 -0.043 0.000 0.268 132 T C 1.936 176.632 174.700 -0.007 0.000 1.033 132 T CA 2.517 64.614 62.100 -0.004 0.000 1.152 132 T CB -1.297 67.566 68.868 -0.007 0.000 0.859 132 T HN 0.924 nan 8.240 nan 0.000 0.452 133 S N 0.370 116.064 115.700 -0.009 0.000 2.489 133 S HA 0.164 4.608 4.470 -0.043 0.000 0.228 133 S C 1.760 176.345 174.600 -0.025 0.000 0.995 133 S CA 0.521 58.714 58.200 -0.011 0.000 0.934 133 S CB -0.461 62.737 63.200 -0.004 0.000 0.771 133 S HN 0.335 nan 8.310 nan 0.000 0.522 134 M N 1.531 121.112 119.600 -0.031 0.000 2.495 134 M HA 0.328 4.782 4.480 -0.043 0.000 0.237 134 M C 1.522 177.785 176.300 -0.061 0.000 1.131 134 M CA 0.380 55.637 55.300 -0.073 0.000 1.032 134 M CB -0.351 32.210 32.600 -0.066 0.000 1.513 134 M HN 0.292 nan 8.290 nan 0.000 0.488 135 E N -0.219 119.964 120.200 -0.028 0.000 2.106 135 E HA -0.193 4.131 4.350 -0.043 0.000 0.192 135 E C 1.629 178.217 176.600 -0.019 0.000 0.984 135 E CA 1.219 57.612 56.400 -0.013 0.000 0.806 135 E CB -0.005 29.695 29.700 -0.001 0.000 0.750 135 E HN 0.593 nan 8.360 nan 0.000 0.458 136 E N 0.578 120.762 120.200 -0.027 0.000 2.051 136 E HA -0.197 4.128 4.350 -0.043 0.000 0.192 136 E C 2.135 178.712 176.600 -0.039 0.000 0.991 136 E CA 0.640 57.025 56.400 -0.025 0.000 0.799 136 E CB -0.076 29.612 29.700 -0.021 0.000 0.748 136 E HN 0.088 nan 8.360 nan 0.000 0.449 137 L N 1.221 122.399 121.223 -0.075 0.000 2.012 137 L HA -0.186 4.128 4.340 -0.043 0.000 0.210 137 L C 2.266 179.087 176.870 -0.083 0.000 1.073 137 L CA 2.121 56.893 54.840 -0.113 0.000 0.748 137 L CB -0.731 41.175 42.059 -0.254 0.000 0.891 137 L HN 0.055 nan 8.230 nan 0.000 0.431 138 A N -0.564 122.216 122.820 -0.068 0.000 1.883 138 A HA -0.241 4.053 4.320 -0.043 0.000 0.217 138 A C 2.404 179.988 177.584 -0.001 0.000 1.186 138 A CA 1.911 53.937 52.037 -0.018 0.000 0.624 138 A CB -0.580 18.427 19.000 0.012 0.000 0.822 138 A HN 0.506 nan 8.150 nan 0.000 0.444 139 R N -0.618 119.880 120.500 -0.003 0.000 2.091 139 R HA -0.179 4.135 4.340 -0.043 0.000 0.238 139 R C 2.067 178.361 176.300 -0.010 0.000 1.136 139 R CA 1.647 57.748 56.100 0.001 0.000 0.959 139 R CB -0.544 29.757 30.300 0.001 0.000 0.856 139 R HN 0.720 nan 8.270 nan 0.000 0.437 140 D N 0.690 121.082 120.400 -0.014 0.000 2.087 140 D HA -0.178 4.436 4.640 -0.043 0.000 0.192 140 D C 1.986 178.278 176.300 -0.014 0.000 0.993 140 D CA 1.683 55.676 54.000 -0.012 0.000 0.828 140 D CB -0.048 40.745 40.800 -0.010 0.000 0.968 140 D HN 0.078 nan 8.370 nan 0.000 0.448 141 M N -0.347 119.245 119.600 -0.013 0.000 2.073 141 M HA -0.170 4.285 4.480 -0.043 0.000 0.258 141 M C 2.526 178.802 176.300 -0.041 0.000 1.070 141 M CA 1.388 56.683 55.300 -0.008 0.000 1.103 141 M CB -0.506 32.101 32.600 0.012 0.000 1.321 141 M HN 0.132 nan 8.290 nan 0.000 0.405 142 L N -0.153 121.038 121.223 -0.054 0.000 2.083 142 L HA -0.218 4.096 4.340 -0.043 0.000 0.209 142 L C 2.298 179.095 176.870 -0.122 0.000 1.083 142 L CA 0.842 55.606 54.840 -0.127 0.000 0.752 142 L CB -0.981 41.028 42.059 -0.083 0.000 0.899 142 L HN 0.382 nan 8.230 nan 0.000 0.433 143 N N -0.056 118.606 118.700 -0.064 0.000 2.104 143 N HA -0.161 4.553 4.740 -0.043 0.000 0.190 143 N C 1.987 177.466 175.510 -0.051 0.000 1.024 143 N CA 1.745 54.765 53.050 -0.050 0.000 0.853 143 N CB -0.269 38.203 38.487 -0.025 0.000 1.008 143 N HN 0.231 nan 8.380 nan 0.000 0.424 144 S N 0.874 116.549 115.700 -0.041 0.000 2.419 144 S HA 0.014 4.458 4.470 -0.043 0.000 0.233 144 S C 1.886 176.468 174.600 -0.031 0.000 1.016 144 S CA 0.838 59.025 58.200 -0.022 0.000 0.974 144 S CB -0.046 63.151 63.200 -0.006 0.000 0.786 144 S HN 0.365 nan 8.310 nan 0.000 0.492 145 M N 0.869 120.415 119.600 -0.091 0.000 2.514 145 M HA 0.123 4.577 4.480 -0.043 0.000 0.258 145 M C 0.560 176.750 176.300 -0.184 0.000 1.119 145 M CA 0.122 55.334 55.300 -0.147 0.000 1.111 145 M CB -0.150 32.281 32.600 -0.282 0.000 1.390 145 M HN 0.020 nan 8.290 nan 0.000 0.475 146 N N 2.028 120.633 118.700 -0.158 0.000 2.605 146 N HA 0.060 4.774 4.740 -0.043 0.000 0.282 146 N C 0.112 175.573 175.510 -0.082 0.000 1.206 146 N CA 0.205 53.172 53.050 -0.137 0.000 1.074 146 N CB 0.484 38.910 38.487 -0.102 0.000 1.434 146 N HN 0.148 nan 8.380 nan 0.000 0.506 147 V N -0.029 119.834 119.914 -0.086 0.000 3.252 147 V HA 0.542 4.636 4.120 -0.043 0.000 0.320 147 V C 0.623 176.688 176.094 -0.048 0.000 1.459 147 V CA -0.576 61.697 62.300 -0.046 0.000 1.095 147 V CB -0.216 31.598 31.823 -0.016 0.000 0.997 147 V HN 0.370 nan 8.190 nan 0.000 0.469 148 A N 0.344 123.124 122.820 -0.066 0.000 2.316 148 A HA 0.782 5.076 4.320 -0.043 0.000 0.284 148 A C 0.461 178.027 177.584 -0.030 0.000 1.115 148 A CA 0.259 52.264 52.037 -0.054 0.000 0.812 148 A CB 1.159 20.116 19.000 -0.071 0.000 1.064 148 A HN 1.246 nan 8.150 nan 0.000 0.489 162 S N -0.163 115.580 115.700 0.072 0.000 2.681 162 S HA 0.569 5.014 4.470 -0.043 0.000 0.270 162 S C 1.500 176.126 174.600 0.044 0.000 1.209 162 S CA 0.501 58.728 58.200 0.045 0.000 0.988 162 S CB 1.695 64.915 63.200 0.033 0.000 1.006 162 S HN 1.314 nan 8.310 nan 0.000 0.558 163 S N 0.092 115.814 115.700 0.037 0.000 2.383 163 S HA -0.080 4.364 4.470 -0.043 0.000 0.229 163 S C 1.731 176.368 174.600 0.060 0.000 1.030 163 S CA 1.407 59.632 58.200 0.041 0.000 1.002 163 S CB -1.052 62.171 63.200 0.039 0.000 0.829 163 S HN 0.626 nan 8.310 nan 0.000 0.467 164 L N 1.089 122.357 121.223 0.076 0.000 2.265 164 L HA -0.047 4.267 4.340 -0.043 0.000 0.215 164 L C 2.358 179.290 176.870 0.102 0.000 1.117 164 L CA 0.484 55.397 54.840 0.122 0.000 0.782 164 L CB -0.572 41.565 42.059 0.129 0.000 0.914 164 L HN 0.212 nan 8.230 nan 0.000 0.441 165 V N 0.001 119.957 119.914 0.072 0.000 2.317 165 V HA -0.368 3.727 4.120 -0.043 0.000 0.251 165 V C 2.633 178.748 176.094 0.034 0.000 1.065 165 V CA 1.943 64.279 62.300 0.061 0.000 1.049 165 V CB -0.525 31.338 31.823 0.067 0.000 0.651 165 V HN 0.375 nan 8.190 nan 0.000 0.450 166 K N 0.610 121.024 120.400 0.024 0.000 2.020 166 K HA -0.177 4.117 4.320 -0.043 0.000 0.212 166 K C 1.968 178.556 176.600 -0.020 0.000 1.050 166 K CA 1.940 58.228 56.287 0.003 0.000 0.929 166 K CB -0.484 32.017 32.500 0.002 0.000 0.714 166 K HN 0.476 nan 8.250 nan 0.000 0.443 167 N N -0.255 118.419 118.700 -0.043 0.000 2.142 167 N HA -0.118 4.596 4.740 -0.043 0.000 0.186 167 N C 1.788 177.175 175.510 -0.207 0.000 1.023 167 N CA 1.282 54.218 53.050 -0.191 0.000 0.852 167 N CB -0.296 37.962 38.487 -0.382 0.000 0.998 167 N HN -0.025 nan 8.380 nan 0.000 0.424 168 V N 2.335 122.213 119.914 -0.059 0.000 2.343 168 V HA -0.204 3.890 4.120 -0.043 0.000 0.247 168 V C 1.941 177.997 176.094 -0.063 0.000 1.051 168 V CA 1.386 63.673 62.300 -0.022 0.000 1.036 168 V CB -0.556 31.297 31.823 0.050 0.000 0.654 168 V HN 0.273 nan 8.190 nan 0.000 0.451 169 N N 0.415 119.090 118.700 -0.042 0.000 2.104 169 N HA -0.166 4.548 4.740 -0.043 0.000 0.190 169 N C 1.813 177.275 175.510 -0.081 0.000 1.024 169 N CA 1.415 54.426 53.050 -0.065 0.000 0.853 169 N CB -0.331 38.156 38.487 0.000 0.000 1.008 169 N HN 0.522 nan 8.380 nan 0.000 0.424 170 K N 0.727 121.109 120.400 -0.031 0.000 2.097 170 K HA -0.075 4.219 4.320 -0.043 0.000 0.206 170 K C 2.074 178.692 176.600 0.030 0.000 1.049 170 K CA 0.573 56.884 56.287 0.039 0.000 0.933 170 K CB -0.238 32.316 32.500 0.089 0.000 0.717 170 K HN 0.171 nan 8.250 nan 0.000 0.442 171 L N 0.567 121.693 121.223 -0.161 0.000 2.093 171 L HA -0.141 4.173 4.340 -0.043 0.000 0.208 171 L C 2.130 178.863 176.870 -0.228 0.000 1.085 171 L CA 0.983 55.484 54.840 -0.565 0.000 0.755 171 L CB -0.045 41.590 42.059 -0.707 0.000 0.904 171 L HN 0.161 nan 8.230 nan 0.000 0.435 172 M N -0.350 119.177 119.600 -0.122 0.000 2.229 172 M HA -0.167 4.287 4.480 -0.043 0.000 0.264 172 M C 2.025 178.300 176.300 -0.042 0.000 1.063 172 M CA 1.442 56.703 55.300 -0.065 0.000 1.114 172 M CB -1.019 31.492 32.600 -0.148 0.000 1.387 172 M HN 0.329 nan 8.290 nan 0.000 0.420 173 E N -0.233 119.919 120.200 -0.080 0.000 2.118 173 E HA -0.203 4.121 4.350 -0.043 0.000 0.195 173 E C 2.032 178.685 176.600 0.088 0.000 0.992 173 E CA 0.930 57.327 56.400 -0.005 0.000 0.804 173 E CB 0.053 29.795 29.700 0.069 0.000 0.741 173 E HN 0.390 nan 8.360 nan 0.000 0.458 174 E N 0.122 120.386 120.200 0.107 0.000 2.046 174 E HA -0.147 4.177 4.350 -0.043 0.000 0.190 174 E C 1.842 178.508 176.600 0.110 0.000 0.982 174 E CA 0.671 57.151 56.400 0.133 0.000 0.800 174 E CB -0.377 29.455 29.700 0.219 0.000 0.756 174 E HN 0.314 nan 8.360 nan 0.000 0.449 175 Y N 1.513 121.821 120.300 0.013 0.000 2.102 175 Y HA -0.261 4.263 4.550 -0.043 0.000 0.280 175 Y C 2.313 178.277 175.900 0.108 0.000 1.178 175 Y CA 1.734 59.888 58.100 0.090 0.000 1.146 175 Y CB -0.356 38.129 38.460 0.041 0.000 0.968 175 Y HN -0.013 nan 8.280 nan 0.000 0.504 176 L N -0.360 120.985 121.223 0.204 0.000 2.079 176 L HA -0.269 4.045 4.340 -0.043 0.000 0.210 176 L C 2.541 179.452 176.870 0.068 0.000 1.081 176 L CA 1.599 56.526 54.840 0.145 0.000 0.752 176 L CB -0.438 41.704 42.059 0.137 0.000 0.896 176 L HN 0.184 nan 8.230 nan 0.000 0.433 177 R N -0.682 119.837 120.500 0.033 0.000 2.148 177 R HA -0.024 4.291 4.340 -0.043 0.000 0.223 177 R C 1.946 178.218 176.300 -0.047 0.000 1.088 177 R CA 0.581 56.683 56.100 0.004 0.000 0.985 177 R CB -0.015 30.290 30.300 0.009 0.000 0.880 177 R HN 0.263 nan 8.270 nan 0.000 0.451 178 R N -0.226 120.181 120.500 -0.155 0.000 2.300 178 R HA 0.092 4.407 4.340 -0.043 0.000 0.199 178 R C 0.186 176.127 176.300 -0.599 0.000 0.920 178 R CA 0.511 56.401 56.100 -0.350 0.000 1.046 178 R CB 0.376 30.417 30.300 -0.432 0.000 0.984 178 R HN 0.315 nan 8.270 nan 0.000 0.493 179 H N -0.335 118.613 119.070 -0.204 0.000 2.674 179 H HA 0.276 4.807 4.556 -0.042 0.000 0.235 179 H C 0.356 175.676 175.328 -0.013 0.000 1.330 179 H CA -0.435 55.501 56.048 -0.187 0.000 1.052 179 H CB 0.051 29.542 29.762 -0.452 0.000 1.954 179 H HN 0.201 nan 8.280 nan 0.000 0.566 180 N N 0.755 119.547 118.700 0.152 0.000 2.137 180 N HA -0.158 4.556 4.740 -0.043 0.000 0.190 180 N C 1.613 177.293 175.510 0.282 0.000 1.017 180 N CA 0.899 54.135 53.050 0.310 0.000 0.859 180 N CB 0.318 39.024 38.487 0.366 0.000 1.002 180 N HN 0.187 nan 8.380 nan 0.000 0.428 181 K N 0.351 120.850 120.400 0.164 0.000 2.228 181 K HA 0.020 4.314 4.320 -0.043 0.000 0.202 181 K C 1.708 178.344 176.600 0.061 0.000 1.051 181 K CA 0.909 57.246 56.287 0.084 0.000 0.960 181 K CB 0.168 32.705 32.500 0.061 0.000 0.743 181 K HN 0.262 nan 8.250 nan 0.000 0.458 182 S N -1.330 114.424 115.700 0.090 0.000 2.603 182 S HA 0.140 4.584 4.470 -0.043 0.000 0.232 182 S C 0.340 174.980 174.600 0.068 0.000 1.016 182 S CA -0.769 57.468 58.200 0.062 0.000 0.976 182 S CB -0.041 63.188 63.200 0.049 0.000 0.921 182 S HN 0.210 nan 8.310 nan 0.000 0.516 183 C N 2.274 121.639 119.300 0.109 0.000 2.607 183 C HA 0.785 5.220 4.460 -0.043 0.000 0.350 183 C C -0.822 174.260 174.990 0.154 0.000 1.101 183 C CA -1.067 58.022 59.018 0.118 0.000 1.282 183 C CB 0.150 27.998 27.740 0.181 0.000 1.825 183 C HN 0.672 nan 8.230 nan 0.000 0.460 184 I N 3.283 123.939 120.570 0.144 0.000 2.785 184 I HA 0.837 4.981 4.170 -0.043 0.000 0.302 184 I C -0.376 175.861 176.117 0.199 0.000 1.069 184 I CA -0.393 61.016 61.300 0.183 0.000 1.045 184 I CB 1.660 39.749 38.000 0.149 0.000 1.236 184 I HN 0.632 nan 8.210 nan 0.000 0.429 185 C N 5.092 124.517 119.300 0.209 0.000 2.435 185 C HA 0.880 5.314 4.460 -0.043 0.000 0.333 185 C C -0.487 174.661 174.990 0.263 0.000 1.202 185 C CA -0.336 58.802 59.018 0.199 0.000 1.830 185 C CB 0.974 28.822 27.740 0.179 0.000 2.326 185 C HN 0.893 nan 8.230 nan 0.000 0.507 186 Y N 2.785 123.144 120.300 0.099 0.000 2.677 186 Y HA 0.879 5.404 4.550 -0.042 0.000 0.334 186 Y C 0.119 176.075 175.900 0.092 0.000 1.154 186 Y CA -0.121 58.028 58.100 0.082 0.000 1.070 186 Y CB 0.736 39.239 38.460 0.071 0.000 1.294 186 Y HN 1.631 nan 8.280 nan 0.000 0.475 187 G N 0.491 109.369 108.800 0.130 0.000 2.660 187 G HA2 -0.090 3.844 3.960 -0.043 0.000 0.247 187 G HA3 -0.090 3.844 3.960 -0.043 0.000 0.247 187 G C 0.620 175.551 174.900 0.051 0.000 1.328 187 G CA 0.225 45.338 45.100 0.022 0.000 0.884 187 G HN 1.790 nan 8.290 nan 0.000 0.531 188 S N -1.319 114.420 115.700 0.065 0.000 2.387 188 S HA -0.253 4.192 4.470 -0.043 0.000 0.230 188 S C 2.020 176.699 174.600 0.132 0.000 1.035 188 S CA 2.462 60.729 58.200 0.113 0.000 1.014 188 S CB -0.481 62.801 63.200 0.138 0.000 0.836 188 S HN 1.550 nan 8.310 nan 0.000 0.466 189 Y N 3.530 123.782 120.300 -0.079 0.000 2.181 189 Y HA -0.176 4.348 4.550 -0.043 0.000 0.288 189 Y C 2.808 178.666 175.900 -0.071 0.000 1.146 189 Y CA 1.620 59.539 58.100 -0.301 0.000 1.164 189 Y CB -0.842 37.308 38.460 -0.517 0.000 0.982 189 Y HN 0.504 nan 8.280 nan 0.000 0.515 190 S N -0.246 115.424 115.700 -0.050 0.000 2.399 190 S HA -0.190 4.254 4.470 -0.043 0.000 0.231 190 S C 1.954 176.491 174.600 -0.105 0.000 1.022 190 S CA 1.573 59.720 58.200 -0.087 0.000 0.983 190 S CB -0.980 62.240 63.200 0.034 0.000 0.803 190 S HN 0.529 nan 8.310 nan 0.000 0.480 191 L N -0.428 120.776 121.223 -0.032 0.000 2.240 191 L HA 0.072 4.387 4.340 -0.043 0.000 0.211 191 L C 2.571 179.431 176.870 -0.015 0.000 1.106 191 L CA 1.261 56.094 54.840 -0.010 0.000 0.793 191 L CB -0.651 41.434 42.059 0.043 0.000 0.927 191 L HN 0.383 nan 8.230 nan 0.000 0.446 192 Y N 0.643 120.861 120.300 -0.136 0.000 2.274 192 Y HA -0.205 4.319 4.550 -0.043 0.000 0.290 192 Y C 2.176 177.961 175.900 -0.192 0.000 1.145 192 Y CA 1.214 59.247 58.100 -0.112 0.000 1.203 192 Y CB 0.013 38.434 38.460 -0.064 0.000 0.984 192 Y HN -0.009 nan 8.280 nan 0.000 0.533 193 L N 0.180 121.137 121.223 -0.444 0.000 2.376 193 L HA -0.145 4.170 4.340 -0.043 0.000 0.219 193 L C 1.877 178.566 176.870 -0.302 0.000 1.133 193 L CA 1.023 55.582 54.840 -0.468 0.000 0.816 193 L CB -0.861 40.979 42.059 -0.364 0.000 0.933 193 L HN 0.425 nan 8.230 nan 0.000 0.449 194 I N -0.910 119.538 120.570 -0.204 0.000 3.339 194 I HA 0.040 4.185 4.170 -0.043 0.000 0.285 194 I C 0.651 176.708 176.117 -0.100 0.000 1.201 194 I CA 0.424 61.665 61.300 -0.097 0.000 1.434 194 I CB -0.231 37.762 38.000 -0.011 0.000 1.152 194 I HN 0.251 nan 8.210 nan 0.000 0.443 195 N N 1.587 120.216 118.700 -0.120 0.000 2.609 195 N HA 0.285 4.999 4.740 -0.043 0.000 0.268 195 N C -2.341 173.108 175.510 -0.102 0.000 1.106 195 N CA -1.757 51.245 53.050 -0.080 0.000 0.823 195 N CB 1.793 40.278 38.487 -0.004 0.000 1.263 195 N HN -0.248 nan 8.380 nan 0.000 0.533 196 P HA -0.073 nan 4.420 nan 0.000 0.224 196 P C 0.335 177.714 177.300 0.132 0.000 1.142 196 P CA 0.901 63.905 63.100 -0.161 0.000 0.778 196 P CB 0.227 31.841 31.700 -0.142 0.000 0.764 197 N N -0.966 117.783 118.700 0.082 0.000 2.461 197 N HA 0.002 4.717 4.740 -0.043 0.000 0.188 197 N C 0.317 175.899 175.510 0.119 0.000 1.134 197 N CA 0.473 53.578 53.050 0.091 0.000 0.878 197 N CB 0.028 38.543 38.487 0.046 0.000 0.972 197 N HN 0.163 nan 8.380 nan 0.000 0.456 198 I N 1.651 122.341 120.570 0.201 0.000 2.416 198 I HA 0.092 4.237 4.170 -0.043 0.000 0.288 198 I C 0.678 176.903 176.117 0.180 0.000 1.051 198 I CA -0.177 61.239 61.300 0.193 0.000 1.375 198 I CB 0.541 38.686 38.000 0.241 0.000 1.407 198 I HN -0.257 nan 8.210 nan 0.000 0.516 199 R N 6.876 127.402 120.500 0.045 0.000 2.408 199 R HA 0.189 4.503 4.340 -0.043 0.000 0.308 199 R C -0.753 175.497 176.300 -0.083 0.000 1.210 199 R CA -0.476 55.573 56.100 -0.085 0.000 1.115 199 R CB -0.066 30.180 30.300 -0.091 0.000 1.127 199 R HN 0.432 nan 8.270 nan 0.000 0.523 200 Y N -0.950 119.308 120.300 -0.070 0.000 2.319 200 Y HA 0.403 4.928 4.550 -0.043 0.000 0.328 200 Y C 1.186 177.050 175.900 -0.060 0.000 1.133 200 Y CA -0.942 57.130 58.100 -0.047 0.000 1.265 200 Y CB 0.867 39.328 38.460 0.001 0.000 1.218 200 Y HN 0.407 nan 8.280 nan 0.000 0.508 201 G N 2.282 111.129 108.800 0.079 0.000 2.408 201 G HA2 0.023 3.957 3.960 -0.043 0.000 0.215 201 G HA3 0.023 3.957 3.960 -0.043 0.000 0.215 201 G C -0.099 174.852 174.900 0.084 0.000 1.156 201 G CA 0.968 46.075 45.100 0.012 0.000 0.793 201 G HN 0.840 nan 8.290 nan 0.000 0.535 202 D N -1.428 119.072 120.400 0.166 0.000 3.057 202 D HA 0.384 4.999 4.640 -0.043 0.000 0.328 202 D C -1.012 175.326 176.300 0.062 0.000 1.317 202 D CA -0.937 53.136 54.000 0.121 0.000 0.973 202 D CB 0.487 41.326 40.800 0.064 0.000 1.424 202 D HN 0.046 nan 8.370 nan 0.000 0.569 203 I N 0.668 121.199 120.570 -0.065 0.000 2.439 203 I HA 0.239 4.384 4.170 -0.043 0.000 0.283 203 I C -1.032 174.997 176.117 -0.146 0.000 1.023 203 I CA -0.848 60.337 61.300 -0.192 0.000 1.100 203 I CB 1.613 39.363 38.000 -0.417 0.000 1.238 203 I HN 0.116 nan 8.210 nan 0.000 0.445 204 D N 8.353 128.614 120.400 -0.233 0.000 2.264 204 D HA 0.521 5.135 4.640 -0.043 0.000 0.250 204 D C -0.169 175.936 176.300 -0.324 0.000 1.113 204 D CA 0.080 53.831 54.000 -0.414 0.000 0.871 204 D CB 2.078 42.258 40.800 -1.034 0.000 1.167 204 D HN 0.446 nan 8.370 nan 0.000 0.447 205 I N -2.021 118.551 120.570 0.004 0.000 2.969 205 I HA 0.554 4.698 4.170 -0.043 0.000 0.307 205 I C -1.384 174.959 176.117 0.377 0.000 1.149 205 I CA -1.162 60.242 61.300 0.173 0.000 1.008 205 I CB 2.127 40.131 38.000 0.006 0.000 1.232 205 I HN 0.055 nan 8.210 nan 0.000 0.435 206 L N 3.494 124.895 121.223 0.297 0.000 2.362 206 L HA 0.604 4.918 4.340 -0.043 0.000 0.275 206 L C -0.741 176.203 176.870 0.124 0.000 0.998 206 L CA -0.380 54.601 54.840 0.235 0.000 0.820 206 L CB 2.005 44.153 42.059 0.148 0.000 1.270 206 L HN 0.710 nan 8.230 nan 0.000 0.415 207 Q N 0.041 119.898 119.800 0.095 0.000 2.456 207 Q HA 0.345 4.659 4.340 -0.043 0.000 0.283 207 Q C 0.132 176.159 176.000 0.045 0.000 1.084 207 Q CA -0.680 55.148 55.803 0.041 0.000 0.801 207 Q CB 2.559 31.281 28.738 -0.026 0.000 1.434 207 Q HN 0.710 nan 8.270 nan 0.000 0.419 208 T N -2.911 111.662 114.554 0.032 0.000 3.081 208 T HA 0.025 4.349 4.350 -0.043 0.000 0.250 208 T C 0.491 175.206 174.700 0.026 0.000 1.100 208 T CA 0.318 62.434 62.100 0.027 0.000 1.038 208 T CB -0.189 68.690 68.868 0.019 0.000 0.962 208 T HN 0.642 nan 8.240 nan 0.000 0.516 209 N N 0.203 118.922 118.700 0.032 0.000 2.588 209 N HA 0.224 4.938 4.740 -0.043 0.000 0.298 209 N C 0.489 176.041 175.510 0.070 0.000 1.718 209 N CA -0.339 52.737 53.050 0.043 0.000 0.888 209 N CB 0.111 38.627 38.487 0.050 0.000 1.389 209 N HN 0.075 nan 8.380 nan 0.000 0.491 210 S N 1.153 116.886 115.700 0.056 0.000 2.368 210 S HA -0.262 4.182 4.470 -0.043 0.000 0.226 210 S C 1.745 176.398 174.600 0.088 0.000 1.044 210 S CA 1.647 59.895 58.200 0.079 0.000 1.062 210 S CB -0.150 63.069 63.200 0.031 0.000 0.931 210 S HN 0.610 nan 8.310 nan 0.000 0.440 211 R N 0.616 121.131 120.500 0.024 0.000 2.091 211 R HA -0.116 4.198 4.340 -0.043 0.000 0.238 211 R C 2.292 178.607 176.300 0.025 0.000 1.136 211 R CA 1.900 58.001 56.100 0.001 0.000 0.959 211 R CB -0.687 29.594 30.300 -0.033 0.000 0.856 211 R HN 0.351 nan 8.270 nan 0.000 0.437 212 T N 0.646 115.231 114.554 0.052 0.000 2.708 212 T HA -0.177 4.148 4.350 -0.043 0.000 0.266 212 T C 1.310 176.059 174.700 0.081 0.000 1.037 212 T CA 1.573 63.714 62.100 0.068 0.000 1.146 212 T CB -0.418 68.497 68.868 0.077 0.000 0.865 212 T HN 0.323 nan 8.240 nan 0.000 0.435 213 F N 1.843 121.769 119.950 -0.039 0.000 2.095 213 F HA -0.048 4.453 4.527 -0.044 0.000 0.298 213 F C 1.915 177.654 175.800 -0.101 0.000 1.104 213 F CA 1.229 59.176 58.000 -0.088 0.000 1.232 213 F CB -0.605 38.297 39.000 -0.165 0.000 0.987 213 F HN 0.049 nan 8.300 nan 0.000 0.475 214 L N -0.050 121.016 121.223 -0.262 0.000 2.083 214 L HA -0.214 4.101 4.340 -0.043 0.000 0.209 214 L C 2.537 179.228 176.870 -0.297 0.000 1.083 214 L CA 1.274 55.878 54.840 -0.393 0.000 0.752 214 L CB -0.673 41.282 42.059 -0.173 0.000 0.899 214 L HN 0.230 nan 8.230 nan 0.000 0.433 215 I N -0.255 120.231 120.570 -0.140 0.000 2.202 215 I HA -0.280 3.864 4.170 -0.043 0.000 0.242 215 I C 2.130 178.274 176.117 0.045 0.000 1.091 215 I CA 1.189 62.461 61.300 -0.046 0.000 1.368 215 I CB -0.368 37.673 38.000 0.069 0.000 1.058 215 I HN 0.253 nan 8.210 nan 0.000 0.410 216 D N 0.706 121.129 120.400 0.038 0.000 2.117 216 D HA -0.182 4.433 4.640 -0.043 0.000 0.197 216 D C 2.009 178.338 176.300 0.048 0.000 0.987 216 D CA 1.198 55.291 54.000 0.156 0.000 0.829 216 D CB -0.282 40.582 40.800 0.106 0.000 0.961 216 D HN 0.175 nan 8.370 nan 0.000 0.460 217 L N 0.753 121.810 121.223 -0.277 0.000 2.093 217 L HA -0.006 4.308 4.340 -0.043 0.000 0.208 217 L C 2.106 178.829 176.870 -0.245 0.000 1.085 217 L CA 1.566 56.210 54.840 -0.327 0.000 0.755 217 L CB -0.670 40.970 42.059 -0.699 0.000 0.904 217 L HN -0.039 nan 8.230 nan 0.000 0.435 218 A N -0.918 121.725 122.820 -0.295 0.000 1.908 218 A HA -0.227 4.067 4.320 -0.043 0.000 0.218 218 A C 2.185 179.505 177.584 -0.440 0.000 1.181 218 A CA 1.998 53.819 52.037 -0.360 0.000 0.627 218 A CB -1.128 17.623 19.000 -0.415 0.000 0.818 218 A HN 0.477 nan 8.150 nan 0.000 0.445 219 F N -0.874 118.862 119.950 -0.356 0.000 2.146 219 F HA -0.134 4.367 4.527 -0.043 0.000 0.298 219 F C 2.114 177.572 175.800 -0.571 0.000 1.096 219 F CA 1.331 58.964 58.000 -0.611 0.000 1.275 219 F CB -0.257 38.461 39.000 -0.470 0.000 1.008 219 F HN 0.283 nan 8.300 nan 0.000 0.480 220 L N 0.576 121.810 121.223 0.019 0.000 2.012 220 L HA -0.232 4.082 4.340 -0.043 0.000 0.210 220 L C 2.043 178.818 176.870 -0.157 0.000 1.073 220 L CA 1.835 56.719 54.840 0.073 0.000 0.748 220 L CB -0.773 41.385 42.059 0.165 0.000 0.891 220 L HN 0.150 nan 8.230 nan 0.000 0.431 221 I N -0.697 119.720 120.570 -0.255 0.000 2.252 221 I HA -0.299 3.846 4.170 -0.043 0.000 0.245 221 I C 2.584 178.539 176.117 -0.269 0.000 1.102 221 I CA 1.484 62.587 61.300 -0.328 0.000 1.385 221 I CB -0.423 37.424 38.000 -0.256 0.000 1.064 221 I HN 0.337 nan 8.210 nan 0.000 0.414 222 K N 1.289 121.498 120.400 -0.319 0.000 2.026 222 K HA -0.178 4.116 4.320 -0.043 0.000 0.208 222 K C 2.227 178.757 176.600 -0.116 0.000 1.048 222 K CA 1.738 57.846 56.287 -0.298 0.000 0.929 222 K CB -0.232 31.961 32.500 -0.512 0.000 0.713 222 K HN 0.170 nan 8.250 nan 0.000 0.439 223 F N 0.871 120.800 119.950 -0.035 0.000 2.134 223 F HA -0.204 4.297 4.527 -0.042 0.000 0.299 223 F C 2.263 178.033 175.800 -0.051 0.000 1.097 223 F CA 0.633 58.631 58.000 -0.004 0.000 1.264 223 F CB -0.095 38.927 39.000 0.037 0.000 1.001 223 F HN 0.024 nan 8.300 nan 0.000 0.479 224 I N -0.147 120.463 120.570 0.067 0.000 2.233 224 I HA -0.222 3.922 4.170 -0.043 0.000 0.243 224 I C 2.568 178.658 176.117 -0.045 0.000 1.093 224 I CA 1.877 63.154 61.300 -0.038 0.000 1.380 224 I CB -0.603 37.264 38.000 -0.221 0.000 1.067 224 I HN 0.214 nan 8.210 nan 0.000 0.413 225 T N -2.589 111.912 114.554 -0.088 0.000 3.051 225 T HA 0.219 4.543 4.350 -0.043 0.000 0.255 225 T C 1.654 176.338 174.700 -0.027 0.000 1.085 225 T CA 0.663 62.729 62.100 -0.056 0.000 1.109 225 T CB 0.561 69.379 68.868 -0.083 0.000 0.921 225 T HN 0.509 nan 8.240 nan 0.000 0.488 226 G N 1.693 110.481 108.800 -0.021 0.000 2.179 226 G HA2 -0.278 3.656 3.960 -0.043 0.000 0.260 226 G HA3 -0.278 3.656 3.960 -0.043 0.000 0.260 226 G C 0.051 174.929 174.900 -0.036 0.000 0.977 226 G CA 0.128 45.225 45.100 -0.004 0.000 0.641 226 G HN 0.778 nan 8.290 nan 0.000 0.533 227 N N 1.136 119.797 118.700 -0.064 0.000 2.470 227 N HA 0.098 4.812 4.740 -0.043 0.000 0.268 227 N C -0.185 175.257 175.510 -0.112 0.000 1.136 227 N CA -0.232 52.772 53.050 -0.076 0.000 0.961 227 N CB 0.088 38.529 38.487 -0.076 0.000 1.067 227 N HN 0.181 nan 8.380 nan 0.000 0.468 228 N N 4.840 123.479 118.700 -0.100 0.000 2.744 228 N HA 0.021 4.735 4.740 -0.043 0.000 0.290 228 N C 0.378 175.799 175.510 -0.147 0.000 1.206 228 N CA -0.085 52.889 53.050 -0.126 0.000 1.119 228 N CB -0.062 38.370 38.487 -0.092 0.000 1.449 228 N HN 0.530 nan 8.380 nan 0.000 0.514 229 I N -0.933 119.523 120.570 -0.189 0.000 2.938 229 I HA 0.311 4.456 4.170 -0.043 0.000 0.285 229 I C 0.072 176.073 176.117 -0.194 0.000 1.182 229 I CA -0.309 60.877 61.300 -0.189 0.000 1.388 229 I CB 0.103 37.971 38.000 -0.222 0.000 1.390 229 I HN -0.028 nan 8.210 nan 0.000 0.600 230 I N 4.936 125.407 120.570 -0.164 0.000 2.498 230 I HA 0.418 4.562 4.170 -0.043 0.000 0.290 230 I C -0.297 175.748 176.117 -0.121 0.000 1.032 230 I CA -0.453 60.765 61.300 -0.135 0.000 1.073 230 I CB 1.717 39.636 38.000 -0.135 0.000 1.251 230 I HN 0.498 nan 8.210 nan 0.000 0.426 231 L N 5.686 126.856 121.223 -0.089 0.000 2.282 231 L HA 0.693 5.007 4.340 -0.043 0.000 0.288 231 L C -0.224 176.652 176.870 0.009 0.000 1.033 231 L CA -0.078 54.715 54.840 -0.078 0.000 0.807 231 L CB 1.118 43.125 42.059 -0.087 0.000 1.209 231 L HN 0.885 nan 8.230 nan 0.000 0.423 232 S N 3.880 119.583 115.700 0.005 0.000 2.599 232 S HA 0.574 5.019 4.470 -0.043 0.000 0.294 232 S C -0.935 173.709 174.600 0.075 0.000 1.094 232 S CA -0.932 57.320 58.200 0.087 0.000 0.931 232 S CB 2.486 65.751 63.200 0.108 0.000 1.093 232 S HN 0.603 nan 8.310 nan 0.000 0.488 233 K N 1.513 121.999 120.400 0.144 0.000 2.323 233 K HA 0.569 4.863 4.320 -0.043 0.000 0.259 233 K C -1.375 175.219 176.600 -0.009 0.000 0.947 233 K CA -0.759 55.591 56.287 0.105 0.000 0.819 233 K CB 0.934 33.582 32.500 0.246 0.000 1.109 233 K HN 0.766 nan 8.250 nan 0.000 0.429 234 I N 7.143 127.671 120.570 -0.071 0.000 2.315 234 I HA 0.210 4.354 4.170 -0.043 0.000 0.291 234 I C -1.603 174.232 176.117 -0.471 0.000 1.006 234 I CA -2.621 58.418 61.300 -0.435 0.000 1.265 234 I CB 1.682 39.404 38.000 -0.462 0.000 1.387 234 I HN 0.583 nan 8.210 nan 0.000 0.475 235 P HA -0.180 nan 4.420 nan 0.000 0.218 235 P C 0.902 178.109 177.300 -0.156 0.000 1.149 235 P CA 1.459 64.400 63.100 -0.265 0.000 0.817 235 P CB -0.111 31.484 31.700 -0.175 0.000 0.785 236 Y N -2.849 117.418 120.300 -0.055 0.000 2.490 236 Y HA 0.432 4.955 4.550 -0.045 0.000 0.281 236 Y C 0.483 176.386 175.900 0.003 0.000 1.174 236 Y CA -0.858 57.234 58.100 -0.012 0.000 1.295 236 Y CB -0.793 37.668 38.460 0.002 0.000 1.062 236 Y HN -0.204 nan 8.280 nan 0.000 0.522 237 L N 1.108 122.292 121.223 -0.066 0.000 2.319 237 L HA 0.554 4.868 4.340 -0.043 0.000 0.267 237 L C -0.456 176.480 176.870 0.110 0.000 1.011 237 L CA -1.627 53.241 54.840 0.046 0.000 0.818 237 L CB 1.670 43.615 42.059 -0.190 0.000 1.316 237 L HN 0.033 nan 8.230 nan 0.000 0.432 238 R N 2.503 123.152 120.500 0.250 0.000 2.221 238 R HA 0.361 4.675 4.340 -0.043 0.000 0.327 238 R C -0.235 176.235 176.300 0.284 0.000 1.033 238 R CA 0.036 56.267 56.100 0.218 0.000 0.887 238 R CB -0.244 30.172 30.300 0.193 0.000 1.057 238 R HN 0.579 nan 8.270 nan 0.000 0.455 239 N N 2.500 121.286 118.700 0.144 0.000 2.727 239 N HA -0.317 4.397 4.740 -0.043 0.000 0.249 239 N C -1.400 174.164 175.510 0.089 0.000 1.048 239 N CA 1.047 54.156 53.050 0.099 0.000 0.714 239 N CB -1.666 36.891 38.487 0.118 0.000 0.959 239 N HN 0.623 nan 8.380 nan 0.000 0.544 240 Y N 0.223 120.428 120.300 -0.158 0.000 2.360 240 Y HA 0.653 5.176 4.550 -0.045 0.000 0.337 240 Y C 0.012 175.756 175.900 -0.261 0.000 1.039 240 Y CA -0.735 57.119 58.100 -0.411 0.000 1.109 240 Y CB 1.011 39.081 38.460 -0.649 0.000 1.201 240 Y HN 0.088 nan 8.280 nan 0.000 0.458 241 M N 6.776 125.871 119.600 -0.841 0.000 2.501 241 M HA 0.573 5.028 4.480 -0.043 0.000 0.293 241 M C -1.824 173.989 176.300 -0.813 0.000 1.192 241 M CA -1.192 53.753 55.300 -0.591 0.000 0.886 241 M CB 2.486 34.926 32.600 -0.266 0.000 1.710 241 M HN 0.522 nan 8.290 nan 0.000 0.457 242 V N 3.432 123.057 119.914 -0.482 0.000 2.925 242 V HA 0.635 4.729 4.120 -0.043 0.000 0.311 242 V C -1.596 174.345 176.094 -0.255 0.000 1.104 242 V CA -0.590 61.479 62.300 -0.385 0.000 0.954 242 V CB 2.523 34.205 31.823 -0.235 0.000 1.022 242 V HN 0.799 nan 8.190 nan 0.000 0.427 243 I N 5.806 126.203 120.570 -0.289 0.000 2.336 243 I HA 0.525 4.669 4.170 -0.043 0.000 0.292 243 I C -0.058 175.911 176.117 -0.247 0.000 0.991 243 I CA -0.494 60.660 61.300 -0.243 0.000 1.227 243 I CB 1.471 39.323 38.000 -0.247 0.000 1.366 243 I HN 0.549 nan 8.210 nan 0.000 0.466 244 K N 4.122 124.417 120.400 -0.175 0.000 2.385 244 K HA 0.353 4.647 4.320 -0.043 0.000 0.248 244 K C -1.007 175.524 176.600 -0.114 0.000 0.955 244 K CA -0.955 55.255 56.287 -0.129 0.000 0.816 244 K CB 2.021 34.473 32.500 -0.079 0.000 1.250 244 K HN 0.581 nan 8.250 nan 0.000 0.434 245 D N 0.197 120.547 120.400 -0.083 0.000 2.414 245 D HA -0.014 4.601 4.640 -0.043 0.000 0.259 245 D C 0.615 176.867 176.300 -0.078 0.000 1.269 245 D CA -0.047 53.904 54.000 -0.080 0.000 1.028 245 D CB 0.479 41.247 40.800 -0.052 0.000 1.093 245 D HN 0.522 nan 8.370 nan 0.000 0.545 246 E N -1.004 119.151 120.200 -0.074 0.000 2.160 246 E HA -0.184 4.140 4.350 -0.043 0.000 0.195 246 E C 0.890 177.455 176.600 -0.060 0.000 0.991 246 E CA 1.154 57.511 56.400 -0.071 0.000 0.810 246 E CB -0.328 29.336 29.700 -0.060 0.000 0.742 246 E HN 0.481 nan 8.360 nan 0.000 0.466 247 N N 0.788 119.462 118.700 -0.044 0.000 2.314 247 N HA -0.043 4.671 4.740 -0.043 0.000 0.200 247 N C -0.312 175.181 175.510 -0.030 0.000 1.135 247 N CA -0.015 53.015 53.050 -0.034 0.000 0.835 247 N CB 0.488 38.962 38.487 -0.021 0.000 0.989 247 N HN 0.041 nan 8.380 nan 0.000 0.478 248 D N 0.550 120.926 120.400 -0.039 0.000 3.041 248 D HA -0.156 4.458 4.640 -0.043 0.000 0.220 248 D C -0.993 175.309 176.300 0.003 0.000 1.157 248 D CA 0.484 54.467 54.000 -0.029 0.000 0.876 248 D CB -1.094 39.687 40.800 -0.031 0.000 1.107 248 D HN 0.314 nan 8.370 nan 0.000 0.422 249 N N 0.563 119.266 118.700 0.006 0.000 2.518 249 N HA 0.111 4.825 4.740 -0.043 0.000 0.283 249 N C -0.009 175.539 175.510 0.063 0.000 1.119 249 N CA -0.130 52.945 53.050 0.042 0.000 0.983 249 N CB 0.771 39.276 38.487 0.031 0.000 1.139 249 N HN 0.345 nan 8.380 nan 0.000 0.465 250 H N 2.126 121.199 119.070 0.006 0.000 2.848 250 H HA 0.079 4.609 4.556 -0.043 0.000 0.317 250 H C 0.866 176.197 175.328 0.004 0.000 1.046 250 H CA -0.083 55.972 56.048 0.012 0.000 1.470 250 H CB 0.548 30.331 29.762 0.035 0.000 1.483 250 H HN 0.427 nan 8.280 nan 0.000 0.548 251 I N 4.905 125.320 120.570 -0.258 0.000 2.900 251 I HA 0.194 4.338 4.170 -0.043 0.000 0.251 251 I C 0.625 176.653 176.117 -0.149 0.000 1.102 251 I CA 0.486 61.714 61.300 -0.120 0.000 1.457 251 I CB -0.108 37.812 38.000 -0.133 0.000 1.285 251 I HN 0.595 nan 8.210 nan 0.000 0.459 252 I N 0.613 120.947 120.570 -0.394 0.000 2.842 252 I HA 0.181 4.326 4.170 -0.043 0.000 0.296 252 I C -2.291 173.673 176.117 -0.256 0.000 1.538 252 I CA -0.567 60.623 61.300 -0.184 0.000 0.994 252 I CB 2.507 40.480 38.000 -0.045 0.000 1.372 252 I HN 0.205 nan 8.210 nan 0.000 0.478 253 D N 3.868 124.224 120.400 -0.073 0.000 2.614 253 D HA 0.793 5.407 4.640 -0.043 0.000 0.264 253 D C -1.214 175.025 176.300 -0.101 0.000 1.092 253 D CA -0.624 53.265 54.000 -0.186 0.000 1.071 253 D CB 2.056 42.757 40.800 -0.165 0.000 1.443 253 D HN 0.475 nan 8.370 nan 0.000 0.528 254 S N -1.130 114.409 115.700 -0.268 0.000 2.543 254 S HA 0.589 5.033 4.470 -0.043 0.000 0.274 254 S C -2.126 172.395 174.600 -0.132 0.000 1.149 254 S CA -0.898 57.267 58.200 -0.058 0.000 0.866 254 S CB 0.351 63.550 63.200 -0.001 0.000 1.111 254 S HN 0.350 nan 8.310 nan 0.000 0.457 255 F N 2.864 122.883 119.950 0.115 0.000 2.443 255 F HA 0.518 5.017 4.527 -0.046 0.000 0.335 255 F C 0.531 176.375 175.800 0.073 0.000 1.104 255 F CA -0.587 57.498 58.000 0.143 0.000 1.013 255 F CB 1.726 40.847 39.000 0.202 0.000 1.136 255 F HN 0.643 nan 8.300 nan 0.000 0.470 256 N N 3.743 122.573 118.700 0.217 0.000 2.456 256 N HA 0.659 5.374 4.740 -0.043 0.000 0.288 256 N C -1.204 174.380 175.510 0.123 0.000 1.059 256 N CA -0.429 52.694 53.050 0.122 0.000 0.946 256 N CB 0.829 39.347 38.487 0.052 0.000 1.150 256 N HN 0.542 nan 8.380 nan 0.000 0.479 257 I N -1.226 119.394 120.570 0.083 0.000 2.865 257 I HA 0.591 4.736 4.170 -0.043 0.000 0.302 257 I C -0.282 175.854 176.117 0.031 0.000 1.140 257 I CA -1.189 60.147 61.300 0.061 0.000 1.021 257 I CB 2.167 40.201 38.000 0.055 0.000 1.233 257 I HN 0.277 nan 8.210 nan 0.000 0.427 258 R N 1.764 122.275 120.500 0.018 0.000 2.774 258 R HA 0.102 4.417 4.340 -0.043 0.000 0.269 258 R C 0.761 177.061 176.300 -0.000 0.000 1.068 258 R CA -0.404 55.697 56.100 0.002 0.000 1.180 258 R CB 0.365 30.658 30.300 -0.011 0.000 1.077 258 R HN 0.679 nan 8.270 nan 0.000 0.513 259 Q N 1.498 121.293 119.800 -0.007 0.000 2.084 259 Q HA -0.196 4.119 4.340 -0.043 0.000 0.202 259 Q C 1.200 177.189 176.000 -0.018 0.000 0.978 259 Q CA 2.412 58.207 55.803 -0.013 0.000 0.844 259 Q CB -0.207 28.523 28.738 -0.013 0.000 0.898 259 Q HN 0.722 nan 8.270 nan 0.000 0.426 260 D N -1.649 118.742 120.400 -0.016 0.000 2.144 260 D HA -0.137 4.478 4.640 -0.043 0.000 0.199 260 D C 1.502 177.805 176.300 0.006 0.000 0.984 260 D CA 1.854 55.846 54.000 -0.013 0.000 0.834 260 D CB -0.913 39.875 40.800 -0.020 0.000 0.955 260 D HN 0.220 nan 8.370 nan 0.000 0.465 261 T N 0.127 114.691 114.554 0.017 0.000 2.737 261 T HA -0.138 4.186 4.350 -0.043 0.000 0.265 261 T C 1.753 176.456 174.700 0.005 0.000 1.038 261 T CA 1.593 63.729 62.100 0.060 0.000 1.144 261 T CB -0.355 68.553 68.868 0.066 0.000 0.866 261 T HN 0.114 nan 8.240 nan 0.000 0.434 262 M N 2.308 121.897 119.600 -0.019 0.000 2.108 262 M HA -0.096 4.359 4.480 -0.043 0.000 0.261 262 M C 1.696 177.940 176.300 -0.092 0.000 1.066 262 M CA 1.530 56.797 55.300 -0.054 0.000 1.107 262 M CB -0.674 31.902 32.600 -0.040 0.000 1.356 262 M HN 0.009 nan 8.290 nan 0.000 0.406 263 N N 0.023 118.679 118.700 -0.073 0.000 2.149 263 N HA -0.116 4.598 4.740 -0.043 0.000 0.188 263 N C 1.672 177.120 175.510 -0.104 0.000 1.019 263 N CA 2.045 55.042 53.050 -0.089 0.000 0.857 263 N CB -0.718 37.734 38.487 -0.059 0.000 0.997 263 N HN 0.574 nan 8.380 nan 0.000 0.426 264 V N -2.177 117.687 119.914 -0.084 0.000 3.506 264 V HA 0.190 4.284 4.120 -0.043 0.000 0.263 264 V C 0.944 176.894 176.094 -0.240 0.000 1.203 264 V CA -0.057 62.170 62.300 -0.121 0.000 1.133 264 V CB -0.447 31.353 31.823 -0.039 0.000 0.802 264 V HN -0.177 nan 8.190 nan 0.000 0.459 265 V N 3.331 123.090 119.914 -0.258 0.000 2.540 265 V HA 0.158 4.253 4.120 -0.043 0.000 0.297 265 V C -1.972 173.876 176.094 -0.410 0.000 1.024 265 V CA -0.686 61.358 62.300 -0.426 0.000 1.105 265 V CB 0.178 31.802 31.823 -0.332 0.000 0.938 265 V HN 0.424 nan 8.190 nan 0.000 0.482 266 P HA 0.177 nan 4.420 nan 0.000 0.263 266 P C -0.620 176.560 177.300 -0.200 0.000 1.195 266 P CA 0.124 63.026 63.100 -0.330 0.000 0.762 266 P CB 0.258 31.743 31.700 -0.359 0.000 0.799 267 K N 2.432 122.785 120.400 -0.078 0.000 2.512 267 K HA 0.723 5.018 4.320 -0.043 0.000 0.263 267 K C -1.310 175.392 176.600 0.170 0.000 0.966 267 K CA -0.959 55.347 56.287 0.032 0.000 0.851 267 K CB 1.635 34.125 32.500 -0.017 0.000 1.395 267 K HN 0.046 nan 8.250 nan 0.000 0.440 268 I N 1.544 122.270 120.570 0.260 0.000 2.608 268 I HA 0.356 4.500 4.170 -0.043 0.000 0.295 268 I C -1.142 175.187 176.117 0.353 0.000 1.049 268 I CA -0.966 60.509 61.300 0.291 0.000 1.063 268 I CB 1.610 39.722 38.000 0.187 0.000 1.248 268 I HN 0.681 nan 8.210 nan 0.000 0.424 269 F N 6.792 126.788 119.950 0.076 0.000 2.404 269 F HA 0.564 5.065 4.527 -0.043 0.000 0.358 269 F C -0.480 175.253 175.800 -0.111 0.000 1.120 269 F CA -0.450 57.420 58.000 -0.216 0.000 1.144 269 F CB 0.380 39.196 39.000 -0.307 0.000 1.133 269 F HN 0.090 nan 8.300 nan 0.000 0.495 270 I N 4.954 125.208 120.570 -0.528 0.000 2.619 270 I HA 0.180 4.325 4.170 -0.043 0.000 0.292 270 I C -0.424 175.396 176.117 -0.496 0.000 1.100 270 I CA -0.827 60.238 61.300 -0.392 0.000 1.043 270 I CB 1.683 39.574 38.000 -0.182 0.000 1.239 270 I HN 0.426 nan 8.210 nan 0.000 0.420 271 D N 4.466 124.638 120.400 -0.381 0.000 2.702 271 D HA -0.233 4.381 4.640 -0.043 0.000 0.233 271 D C 0.495 176.577 176.300 -0.363 0.000 1.164 271 D CA 0.953 54.779 54.000 -0.290 0.000 0.638 271 D CB -0.878 39.812 40.800 -0.184 0.000 1.041 271 D HN 0.695 nan 8.370 nan 0.000 0.422 272 N N -1.965 116.331 118.700 -0.673 0.000 2.800 272 N HA -0.232 4.482 4.740 -0.043 0.000 0.250 272 N C 0.279 175.510 175.510 -0.466 0.000 1.078 272 N CA 1.550 54.227 53.050 -0.623 0.000 0.804 272 N CB -1.417 36.969 38.487 -0.168 0.000 1.135 272 N HN 0.760 nan 8.380 nan 0.000 0.565 273 I N -4.261 115.961 120.570 -0.579 0.000 3.074 273 I HA 0.570 4.714 4.170 -0.043 0.000 0.310 273 I C -0.837 175.152 176.117 -0.215 0.000 1.153 273 I CA -1.108 60.073 61.300 -0.199 0.000 0.993 273 I CB 1.634 39.619 38.000 -0.026 0.000 1.237 273 I HN -0.154 nan 8.210 nan 0.000 0.443 274 Y N 4.105 124.484 120.300 0.131 0.000 2.342 274 Y HA 0.671 5.196 4.550 -0.042 0.000 0.334 274 Y C 0.241 176.198 175.900 0.095 0.000 1.067 274 Y CA -0.644 57.551 58.100 0.158 0.000 1.128 274 Y CB 1.765 40.334 38.460 0.181 0.000 1.200 274 Y HN 0.504 nan 8.280 nan 0.000 0.464 275 I N -0.198 120.523 120.570 0.252 0.000 2.846 275 I HA 0.686 4.830 4.170 -0.043 0.000 0.307 275 I C -1.050 175.153 176.117 0.145 0.000 1.053 275 I CA -1.333 60.066 61.300 0.165 0.000 1.050 275 I CB 1.626 39.673 38.000 0.078 0.000 1.239 275 I HN 0.168 nan 8.210 nan 0.000 0.439 276 V N 2.749 122.740 119.914 0.128 0.000 2.655 276 V HA -0.013 4.082 4.120 -0.043 0.000 0.300 276 V C 0.573 176.697 176.094 0.050 0.000 1.044 276 V CA 0.092 62.434 62.300 0.069 0.000 1.095 276 V CB 0.486 32.374 31.823 0.109 0.000 0.952 276 V HN 0.811 nan 8.190 nan 0.000 0.485 277 D N 6.462 126.873 120.400 0.019 0.000 2.581 277 D HA -0.020 4.595 4.640 -0.043 0.000 0.238 277 D C -1.531 174.751 176.300 -0.030 0.000 1.145 277 D CA -1.028 52.976 54.000 0.007 0.000 0.866 277 D CB 1.575 42.416 40.800 0.068 0.000 1.151 277 D HN 0.274 nan 8.370 nan 0.000 0.500 278 P HA -0.123 nan 4.420 nan 0.000 0.218 278 P C 1.150 178.424 177.300 -0.043 0.000 1.146 278 P CA 1.196 64.129 63.100 -0.278 0.000 0.813 278 P CB 0.239 31.487 31.700 -0.755 0.000 0.778 279 T N -1.427 113.177 114.554 0.083 0.000 2.777 279 T HA -0.148 4.176 4.350 -0.043 0.000 0.266 279 T C 1.425 176.225 174.700 0.167 0.000 1.040 279 T CA 1.012 63.275 62.100 0.271 0.000 1.141 279 T CB -0.938 68.203 68.868 0.455 0.000 0.868 279 T HN 0.071 nan 8.240 nan 0.000 0.444 280 F N 1.822 121.754 119.950 -0.030 0.000 2.206 280 F HA -0.025 4.475 4.527 -0.045 0.000 0.298 280 F C 2.523 178.290 175.800 -0.055 0.000 1.090 280 F CA 1.086 59.031 58.000 -0.091 0.000 1.323 280 F CB -0.304 38.615 39.000 -0.135 0.000 1.028 280 F HN 0.093 nan 8.300 nan 0.000 0.492 281 Q N -0.303 119.556 119.800 0.098 0.000 2.170 281 Q HA -0.192 4.122 4.340 -0.043 0.000 0.203 281 Q C 2.129 178.117 176.000 -0.020 0.000 0.976 281 Q CA 1.411 57.231 55.803 0.029 0.000 0.858 281 Q CB -0.385 28.405 28.738 0.086 0.000 0.907 281 Q HN 0.432 nan 8.270 nan 0.000 0.433 282 L N 0.326 121.559 121.223 0.017 0.000 2.093 282 L HA -0.138 4.176 4.340 -0.043 0.000 0.208 282 L C 1.910 178.777 176.870 -0.006 0.000 1.085 282 L CA 1.312 56.181 54.840 0.048 0.000 0.755 282 L CB -0.451 41.682 42.059 0.123 0.000 0.904 282 L HN 0.132 nan 8.230 nan 0.000 0.435 283 L N 0.065 121.238 121.223 -0.084 0.000 2.046 283 L HA -0.203 4.111 4.340 -0.043 0.000 0.208 283 L C 2.370 179.139 176.870 -0.169 0.000 1.077 283 L CA 1.576 56.334 54.840 -0.137 0.000 0.747 283 L CB -1.213 40.681 42.059 -0.275 0.000 0.896 283 L HN 0.386 nan 8.230 nan 0.000 0.432 284 N N -1.153 117.387 118.700 -0.267 0.000 2.244 284 N HA -0.179 4.535 4.740 -0.043 0.000 0.183 284 N C 1.863 177.281 175.510 -0.153 0.000 1.016 284 N CA 1.049 53.966 53.050 -0.221 0.000 0.866 284 N CB -0.132 38.204 38.487 -0.252 0.000 0.980 284 N HN 0.388 nan 8.380 nan 0.000 0.430 285 M N 0.335 119.862 119.600 -0.123 0.000 2.117 285 M HA -0.089 4.365 4.480 -0.043 0.000 0.262 285 M C 1.727 177.909 176.300 -0.196 0.000 1.065 285 M CA 1.245 56.435 55.300 -0.183 0.000 1.114 285 M CB 0.006 32.568 32.600 -0.063 0.000 1.361 285 M HN 0.015 nan 8.290 nan 0.000 0.408 286 I N 0.149 120.708 120.570 -0.018 0.000 2.252 286 I HA -0.317 3.827 4.170 -0.043 0.000 0.245 286 I C 2.487 178.655 176.117 0.084 0.000 1.102 286 I CA 1.322 62.678 61.300 0.095 0.000 1.385 286 I CB -0.520 37.542 38.000 0.105 0.000 1.064 286 I HN 0.352 nan 8.210 nan 0.000 0.414 287 K N 1.246 121.670 120.400 0.040 0.000 2.057 287 K HA -0.226 4.069 4.320 -0.043 0.000 0.207 287 K C 2.307 178.905 176.600 -0.004 0.000 1.049 287 K CA 1.478 57.825 56.287 0.100 0.000 0.931 287 K CB -0.118 32.416 32.500 0.057 0.000 0.714 287 K HN 0.204 nan 8.250 nan 0.000 0.440 288 M N -0.017 119.496 119.600 -0.145 0.000 2.149 288 M HA -0.148 4.307 4.480 -0.043 0.000 0.261 288 M C 1.132 177.308 176.300 -0.206 0.000 1.064 288 M CA 1.660 56.814 55.300 -0.243 0.000 1.102 288 M CB -0.079 32.296 32.600 -0.375 0.000 1.369 288 M HN 0.161 nan 8.290 nan 0.000 0.408 289 F N -0.620 119.303 119.950 -0.045 0.000 2.771 289 F HA -0.074 4.428 4.527 -0.042 0.000 0.299 289 F C 2.531 178.298 175.800 -0.056 0.000 1.177 289 F CA 0.328 58.279 58.000 -0.082 0.000 1.450 289 F CB -0.090 38.855 39.000 -0.091 0.000 1.114 289 F HN 0.264 nan 8.300 nan 0.000 0.587 290 S N -0.306 115.486 115.700 0.153 0.000 2.461 290 S HA -0.125 4.319 4.470 -0.043 0.000 0.228 290 S C 1.019 175.654 174.600 0.058 0.000 1.005 290 S CA 0.105 58.393 58.200 0.147 0.000 0.942 290 S CB -0.171 63.225 63.200 0.326 0.000 0.776 290 S HN 0.259 nan 8.310 nan 0.000 0.514 291 Q N 2.006 121.806 119.800 0.001 0.000 2.307 291 Q HA 0.176 4.490 4.340 -0.043 0.000 0.261 291 Q C 1.058 177.006 176.000 -0.086 0.000 1.051 291 Q CA -0.045 55.718 55.803 -0.067 0.000 0.911 291 Q CB 0.001 28.683 28.738 -0.093 0.000 1.227 291 Q HN 0.325 nan 8.270 nan 0.000 0.418 292 I N 3.999 124.460 120.570 -0.182 0.000 2.181 292 I HA -0.366 3.778 4.170 -0.043 0.000 0.247 292 I C 0.586 176.621 176.117 -0.136 0.000 1.081 292 I CA 1.924 63.086 61.300 -0.230 0.000 1.340 292 I CB -0.134 37.552 38.000 -0.523 0.000 1.036 292 I HN 0.795 nan 8.210 nan 0.000 0.417 293 D N 0.300 120.631 120.400 -0.115 0.000 2.123 293 D HA -0.208 4.407 4.640 -0.043 0.000 0.196 293 D C 2.108 178.400 176.300 -0.014 0.000 0.992 293 D CA 1.040 55.007 54.000 -0.057 0.000 0.833 293 D CB -0.158 40.613 40.800 -0.047 0.000 0.954 293 D HN 0.407 nan 8.370 nan 0.000 0.455 294 R N 0.502 120.998 120.500 -0.007 0.000 2.115 294 R HA 0.021 4.336 4.340 -0.043 0.000 0.226 294 R C 2.593 178.929 176.300 0.060 0.000 1.100 294 R CA 0.139 56.259 56.100 0.035 0.000 0.980 294 R CB -0.760 29.534 30.300 -0.011 0.000 0.875 294 R HN 0.304 nan 8.270 nan 0.000 0.445 295 L N 0.796 122.038 121.223 0.032 0.000 2.141 295 L HA -0.134 4.180 4.340 -0.043 0.000 0.209 295 L C 2.141 178.962 176.870 -0.081 0.000 1.094 295 L CA 1.263 56.063 54.840 -0.067 0.000 0.763 295 L CB -0.254 41.743 42.059 -0.102 0.000 0.908 295 L HN 0.223 nan 8.230 nan 0.000 0.437 296 E N -0.198 119.977 120.200 -0.041 0.000 2.106 296 E HA -0.206 4.118 4.350 -0.043 0.000 0.192 296 E C 1.589 178.203 176.600 0.023 0.000 0.984 296 E CA 1.051 57.440 56.400 -0.018 0.000 0.806 296 E CB 0.005 29.697 29.700 -0.014 0.000 0.750 296 E HN 0.455 nan 8.360 nan 0.000 0.458 297 D N 0.779 121.216 120.400 0.060 0.000 2.178 297 D HA -0.133 4.481 4.640 -0.043 0.000 0.202 297 D C 1.967 178.406 176.300 0.231 0.000 0.974 297 D CA 0.507 54.614 54.000 0.179 0.000 0.841 297 D CB -0.128 40.855 40.800 0.305 0.000 0.953 297 D HN 0.077 nan 8.370 nan 0.000 0.478 298 L N 1.321 122.530 121.223 -0.023 0.000 2.012 298 L HA -0.195 4.120 4.340 -0.043 0.000 0.210 298 L C 2.325 179.211 176.870 0.026 0.000 1.073 298 L CA 2.040 56.799 54.840 -0.136 0.000 0.748 298 L CB -0.936 40.853 42.059 -0.449 0.000 0.891 298 L HN 0.040 nan 8.230 nan 0.000 0.431 299 S N -1.347 114.346 115.700 -0.011 0.000 2.399 299 S HA -0.216 4.229 4.470 -0.043 0.000 0.231 299 S C 2.003 176.631 174.600 0.047 0.000 1.022 299 S CA 1.217 59.420 58.200 0.005 0.000 0.983 299 S CB -0.566 62.625 63.200 -0.014 0.000 0.803 299 S HN 0.546 nan 8.310 nan 0.000 0.480 300 K N 0.658 121.105 120.400 0.077 0.000 2.103 300 K HA 0.067 4.361 4.320 -0.043 0.000 0.204 300 K C 0.410 177.069 176.600 0.098 0.000 1.052 300 K CA 1.250 57.586 56.287 0.081 0.000 0.945 300 K CB 0.032 32.583 32.500 0.086 0.000 0.722 300 K HN 0.321 nan 8.250 nan 0.000 0.443 301 D N -0.815 119.684 120.400 0.165 0.000 2.621 301 D HA 0.150 4.764 4.640 -0.043 0.000 0.274 301 D C -2.382 174.057 176.300 0.232 0.000 1.215 301 D CA -1.772 52.314 54.000 0.144 0.000 0.810 301 D CB 1.108 41.958 40.800 0.083 0.000 1.248 301 D HN -0.204 nan 8.370 nan 0.000 0.517 302 P HA -0.137 nan 4.420 nan 0.000 0.216 302 P C 1.271 178.683 177.300 0.186 0.000 1.153 302 P CA 0.962 64.177 63.100 0.192 0.000 0.858 302 P CB 0.537 32.288 31.700 0.085 0.000 0.789 303 E N -0.291 119.971 120.200 0.103 0.000 2.204 303 E HA -0.185 4.139 4.350 -0.043 0.000 0.194 303 E C 1.899 178.523 176.600 0.040 0.000 0.989 303 E CA 0.899 57.339 56.400 0.066 0.000 0.824 303 E CB -0.483 29.237 29.700 0.035 0.000 0.756 303 E HN 0.365 nan 8.360 nan 0.000 0.477 304 K N 0.225 120.614 120.400 -0.018 0.000 2.032 304 K HA -0.147 4.147 4.320 -0.043 0.000 0.209 304 K C 1.960 178.447 176.600 -0.189 0.000 1.048 304 K CA 1.310 57.492 56.287 -0.174 0.000 0.927 304 K CB -0.222 32.050 32.500 -0.380 0.000 0.712 304 K HN 0.039 nan 8.250 nan 0.000 0.441 305 F N 1.386 121.395 119.950 0.098 0.000 2.325 305 F HA -0.082 4.419 4.527 -0.043 0.000 0.299 305 F C 2.376 178.244 175.800 0.114 0.000 1.090 305 F CA 0.801 58.887 58.000 0.143 0.000 1.392 305 F CB -0.436 38.706 39.000 0.238 0.000 1.053 305 F HN 0.245 nan 8.300 nan 0.000 0.521 306 N N 1.201 120.035 118.700 0.223 0.000 2.120 306 N HA -0.190 4.524 4.740 -0.043 0.000 0.188 306 N C 2.023 177.595 175.510 0.103 0.000 1.024 306 N CA 1.406 54.539 53.050 0.139 0.000 0.852 306 N CB -0.140 38.401 38.487 0.090 0.000 1.003 306 N HN 0.290 nan 8.380 nan 0.000 0.424 307 A N 1.428 124.295 122.820 0.078 0.000 1.902 307 A HA -0.105 4.190 4.320 -0.043 0.000 0.217 307 A C 2.351 179.982 177.584 0.077 0.000 1.181 307 A CA 1.123 53.197 52.037 0.061 0.000 0.623 307 A CB -0.486 18.540 19.000 0.043 0.000 0.818 307 A HN 0.362 nan 8.150 nan 0.000 0.443 308 R N -1.321 119.234 120.500 0.091 0.000 2.073 308 R HA -0.088 4.227 4.340 -0.043 0.000 0.234 308 R C 2.372 178.750 176.300 0.130 0.000 1.134 308 R CA 1.787 57.952 56.100 0.108 0.000 0.952 308 R CB -0.415 29.955 30.300 0.117 0.000 0.850 308 R HN 0.679 nan 8.270 nan 0.000 0.433 309 M N 0.386 120.085 119.600 0.165 0.000 2.132 309 M HA -0.097 4.357 4.480 -0.043 0.000 0.263 309 M C 2.221 178.585 176.300 0.107 0.000 1.065 309 M CA 1.937 57.331 55.300 0.156 0.000 1.122 309 M CB -0.079 32.631 32.600 0.184 0.000 1.365 309 M HN 0.217 nan 8.290 nan 0.000 0.411 310 A N -0.180 122.689 122.820 0.081 0.000 1.908 310 A HA -0.176 4.119 4.320 -0.043 0.000 0.218 310 A C 2.089 179.714 177.584 0.068 0.000 1.181 310 A CA 2.401 54.466 52.037 0.047 0.000 0.627 310 A CB -1.406 17.614 19.000 0.034 0.000 0.818 310 A HN 0.619 nan 8.150 nan 0.000 0.445 311 T N 0.200 114.805 114.554 0.084 0.000 2.674 311 T HA -0.157 4.168 4.350 -0.043 0.000 0.265 311 T C 1.964 176.754 174.700 0.152 0.000 1.039 311 T CA 1.829 63.989 62.100 0.100 0.000 1.150 311 T CB -0.333 68.584 68.868 0.081 0.000 0.864 311 T HN 0.476 nan 8.240 nan 0.000 0.427 312 M N 0.469 120.157 119.600 0.148 0.000 2.175 312 M HA 0.027 4.481 4.480 -0.043 0.000 0.264 312 M C 2.285 178.743 176.300 0.263 0.000 1.063 312 M CA 1.365 56.781 55.300 0.193 0.000 1.119 312 M CB -0.672 32.018 32.600 0.149 0.000 1.377 312 M HN 0.175 nan 8.290 nan 0.000 0.415 313 L N -0.072 121.269 121.223 0.197 0.000 2.012 313 L HA -0.227 4.087 4.340 -0.043 0.000 0.210 313 L C 2.594 179.626 176.870 0.269 0.000 1.073 313 L CA 1.329 56.294 54.840 0.209 0.000 0.748 313 L CB -0.627 41.418 42.059 -0.023 0.000 0.891 313 L HN 0.264 nan 8.230 nan 0.000 0.431 314 E N -0.259 120.054 120.200 0.187 0.000 2.077 314 E HA -0.286 4.038 4.350 -0.043 0.000 0.193 314 E C 2.038 178.784 176.600 0.243 0.000 0.989 314 E CA 1.479 57.992 56.400 0.189 0.000 0.800 314 E CB -0.450 29.319 29.700 0.115 0.000 0.746 314 E HN 0.434 nan 8.360 nan 0.000 0.452 315 Y N -0.092 120.304 120.300 0.161 0.000 2.128 315 Y HA -0.224 4.301 4.550 -0.042 0.000 0.284 315 Y C 2.094 178.087 175.900 0.156 0.000 1.154 315 Y CA 2.038 60.234 58.100 0.159 0.000 1.149 315 Y CB -0.293 38.246 38.460 0.132 0.000 0.976 315 Y HN -0.030 nan 8.280 nan 0.000 0.505 316 V N 1.023 121.166 119.914 0.383 0.000 2.548 316 V HA -0.244 3.850 4.120 -0.043 0.000 0.249 316 V C 2.523 178.736 176.094 0.199 0.000 1.055 316 V CA 2.028 64.538 62.300 0.350 0.000 1.065 316 V CB -0.694 31.409 31.823 0.467 0.000 0.681 316 V HN 0.369 nan 8.190 nan 0.000 0.462 317 R N -0.755 119.910 120.500 0.275 0.000 2.080 317 R HA -0.232 4.082 4.340 -0.043 0.000 0.236 317 R C 2.417 178.800 176.300 0.139 0.000 1.137 317 R CA 2.320 58.571 56.100 0.252 0.000 0.943 317 R CB -0.432 30.120 30.300 0.421 0.000 0.846 317 R HN 0.569 nan 8.270 nan 0.000 0.431 318 Y N 0.984 121.260 120.300 -0.040 0.000 2.243 318 Y HA -0.035 4.489 4.550 -0.043 0.000 0.293 318 Y C 2.082 177.848 175.900 -0.224 0.000 1.124 318 Y CA 1.856 59.887 58.100 -0.116 0.000 1.159 318 Y CB -0.303 38.083 38.460 -0.122 0.000 1.008 318 Y HN 0.020 nan 8.280 nan 0.000 0.527 319 T N -0.547 113.667 114.554 -0.566 0.000 2.896 319 T HA -0.084 4.240 4.350 -0.043 0.000 0.263 319 T C 1.015 175.309 174.700 -0.677 0.000 1.050 319 T CA 1.670 63.268 62.100 -0.836 0.000 1.140 319 T CB -0.193 67.970 68.868 -1.175 0.000 0.877 319 T HN 0.444 nan 8.240 nan 0.000 0.457 320 H N -0.291 118.686 119.070 -0.155 0.000 2.755 320 H HA 0.391 4.921 4.556 -0.043 0.000 0.273 320 H C 1.616 176.878 175.328 -0.110 0.000 1.055 320 H CA 0.146 56.130 56.048 -0.106 0.000 1.191 320 H CB 0.155 29.888 29.762 -0.048 0.000 1.536 320 H HN 0.446 nan 8.280 nan 0.000 0.529 321 G N 2.070 110.846 108.800 -0.040 0.000 2.323 321 G HA2 -0.283 3.651 3.960 -0.043 0.000 0.292 321 G HA3 -0.283 3.651 3.960 -0.043 0.000 0.292 321 G C 0.149 175.016 174.900 -0.055 0.000 1.040 321 G CA 0.071 45.149 45.100 -0.037 0.000 0.942 321 G HN 0.375 nan 8.290 nan 0.000 0.506 322 I N 0.039 120.562 120.570 -0.078 0.000 2.441 322 I HA 0.258 4.403 4.170 -0.043 0.000 0.287 322 I C 0.734 176.622 176.117 -0.381 0.000 1.049 322 I CA -0.538 60.621 61.300 -0.234 0.000 1.381 322 I CB 1.381 39.205 38.000 -0.293 0.000 1.409 322 I HN -0.089 nan 8.210 nan 0.000 0.523 323 V N 7.450 127.152 119.914 -0.354 0.000 2.394 323 V HA 0.223 4.318 4.120 -0.043 0.000 0.282 323 V C -0.275 175.598 176.094 -0.367 0.000 1.031 323 V CA -0.403 61.740 62.300 -0.262 0.000 0.881 323 V CB 1.220 32.983 31.823 -0.099 0.000 0.982 323 V HN 0.400 nan 8.190 nan 0.000 0.451 324 F N 3.623 123.597 119.950 0.040 0.000 2.509 324 F HA 0.254 4.755 4.527 -0.043 0.000 0.344 324 F C 1.049 176.867 175.800 0.031 0.000 1.197 324 F CA -0.773 57.250 58.000 0.039 0.000 1.294 324 F CB 0.162 39.189 39.000 0.045 0.000 1.643 324 F HN 0.676 nan 8.300 nan 0.000 0.596 325 D N -0.806 119.661 120.400 0.113 0.000 2.339 325 D HA 0.122 4.737 4.640 -0.043 0.000 0.217 325 D C 1.836 178.182 176.300 0.078 0.000 1.050 325 D CA 0.474 54.523 54.000 0.081 0.000 0.856 325 D CB 0.094 40.917 40.800 0.038 0.000 0.922 325 D HN 0.496 nan 8.370 nan 0.000 0.518 326 G N 1.264 110.125 108.800 0.101 0.000 2.162 326 G HA2 -0.363 3.571 3.960 -0.043 0.000 0.260 326 G HA3 -0.363 3.571 3.960 -0.043 0.000 0.260 326 G C 0.133 175.067 174.900 0.057 0.000 0.976 326 G CA 0.358 45.509 45.100 0.084 0.000 0.655 326 G HN 0.719 nan 8.290 nan 0.000 0.533 327 K N 0.285 120.712 120.400 0.045 0.000 2.310 327 K HA 0.583 4.878 4.320 -0.043 0.000 0.290 327 K C 1.207 177.829 176.600 0.037 0.000 1.077 327 K CA -0.495 55.810 56.287 0.031 0.000 0.922 327 K CB 1.217 33.727 32.500 0.017 0.000 1.057 327 K HN 0.162 nan 8.250 nan 0.000 0.479 328 R N 3.407 123.930 120.500 0.038 0.000 2.066 328 R HA -0.152 4.163 4.340 -0.043 0.000 0.232 328 R C 0.087 176.422 176.300 0.058 0.000 1.131 328 R CA 1.912 58.041 56.100 0.047 0.000 0.955 328 R CB -0.298 30.026 30.300 0.040 0.000 0.851 328 R HN 1.145 nan 8.270 nan 0.000 0.432 329 N N -1.607 117.119 118.700 0.044 0.000 1.245 329 N HA -0.256 4.459 4.740 -0.043 0.000 0.143 329 N C -0.600 174.946 175.510 0.061 0.000 0.849 329 N CA 1.317 54.394 53.050 0.045 0.000 0.956 329 N CB -1.147 37.384 38.487 0.072 0.000 1.198 329 N HN 0.236 nan 8.380 nan 0.000 0.541 330 N N 0.561 119.328 118.700 0.111 0.000 2.327 330 N HA 0.206 4.920 4.740 -0.043 0.000 0.231 330 N C -0.884 174.788 175.510 0.269 0.000 1.130 330 N CA 0.352 53.476 53.050 0.123 0.000 0.845 330 N CB 0.154 38.608 38.487 -0.056 0.000 1.073 330 N HN 0.243 nan 8.380 nan 0.000 0.496 331 M N 1.249 120.965 119.600 0.192 0.000 2.535 331 M HA 0.460 4.915 4.480 -0.043 0.000 0.314 331 M C -2.539 173.803 176.300 0.069 0.000 1.153 331 M CA -2.348 53.020 55.300 0.112 0.000 0.924 331 M CB 2.568 35.187 32.600 0.031 0.000 1.710 331 M HN -0.166 nan 8.290 nan 0.000 0.451 332 P HA 0.224 nan 4.420 nan 0.000 0.277 332 P C -0.913 176.428 177.300 0.068 0.000 1.240 332 P CA -0.268 62.861 63.100 0.048 0.000 0.798 332 P CB 0.505 32.228 31.700 0.039 0.000 0.979 333 M N 0.809 120.459 119.600 0.083 0.000 2.250 333 M HA 0.100 4.554 4.480 -0.043 0.000 0.325 333 M C 1.070 177.409 176.300 0.065 0.000 1.084 333 M CA 0.319 55.684 55.300 0.108 0.000 1.161 333 M CB -0.011 32.678 32.600 0.148 0.000 1.481 333 M HN 0.294 nan 8.290 nan 0.000 0.449 334 K N 1.526 121.960 120.400 0.057 0.000 2.412 334 K HA 0.171 4.465 4.320 -0.043 0.000 0.281 334 K C -1.637 174.976 176.600 0.022 0.000 1.027 334 K CA -0.147 56.157 56.287 0.030 0.000 0.989 334 K CB 0.343 32.857 32.500 0.023 0.000 0.935 334 K HN 0.735 nan 8.250 nan 0.000 0.475 335 C N 6.355 125.656 119.300 0.002 0.000 2.346 335 C HA 0.498 4.932 4.460 -0.043 0.000 0.326 335 C C -0.580 174.397 174.990 -0.022 0.000 1.224 335 C CA -1.158 57.850 59.018 -0.016 0.000 1.408 335 C CB -0.074 27.644 27.740 -0.036 0.000 2.089 335 C HN 0.619 nan 8.230 nan 0.000 0.456 336 I N 4.123 124.678 120.570 -0.025 0.000 2.378 336 I HA 0.466 4.610 4.170 -0.043 0.000 0.291 336 I C 0.013 176.108 176.117 -0.036 0.000 0.992 336 I CA -0.632 60.653 61.300 -0.026 0.000 1.154 336 I CB 1.449 39.436 38.000 -0.022 0.000 1.315 336 I HN 0.673 nan 8.210 nan 0.000 0.448 337 I N 5.572 126.124 120.570 -0.031 0.000 2.392 337 I HA 0.285 4.429 4.170 -0.043 0.000 0.295 337 I C -0.326 175.771 176.117 -0.032 0.000 0.985 337 I CA -0.245 61.035 61.300 -0.035 0.000 1.221 337 I CB 1.358 39.346 38.000 -0.020 0.000 1.366 337 I HN 0.468 nan 8.210 nan 0.000 0.467 338 D N 6.670 127.043 120.400 -0.045 0.000 2.467 338 D HA 0.140 4.754 4.640 -0.043 0.000 0.220 338 D C 0.742 177.023 176.300 -0.032 0.000 1.103 338 D CA -0.092 53.883 54.000 -0.041 0.000 0.886 338 D CB 0.971 41.734 40.800 -0.060 0.000 1.025 338 D HN 0.610 nan 8.370 nan 0.000 0.514 339 E N 1.986 122.177 120.200 -0.014 0.000 2.118 339 E HA -0.180 4.145 4.350 -0.043 0.000 0.195 339 E C 1.234 177.832 176.600 -0.004 0.000 0.992 339 E CA 0.729 57.128 56.400 -0.002 0.000 0.804 339 E CB 0.235 29.942 29.700 0.010 0.000 0.741 339 E HN 0.440 nan 8.360 nan 0.000 0.458 340 N N 0.954 119.649 118.700 -0.008 0.000 2.142 340 N HA -0.087 4.627 4.740 -0.043 0.000 0.186 340 N C 1.215 176.720 175.510 -0.009 0.000 1.023 340 N CA 0.888 53.935 53.050 -0.005 0.000 0.852 340 N CB -0.154 38.330 38.487 -0.005 0.000 0.998 340 N HN 0.175 nan 8.380 nan 0.000 0.424 341 N N 0.827 119.512 118.700 -0.025 0.000 2.280 341 N HA 0.087 4.801 4.740 -0.043 0.000 0.192 341 N C -0.365 175.112 175.510 -0.056 0.000 1.109 341 N CA -0.036 52.990 53.050 -0.040 0.000 0.855 341 N CB 0.444 38.891 38.487 -0.067 0.000 0.974 341 N HN 0.138 nan 8.380 nan 0.000 0.482 342 R N 0.515 120.993 120.500 -0.036 0.000 3.251 342 R HA -0.146 4.168 4.340 -0.043 0.000 0.249 342 R C -0.906 175.348 176.300 -0.077 0.000 0.949 342 R CA 0.560 56.647 56.100 -0.022 0.000 0.645 342 R CB -1.784 28.533 30.300 0.029 0.000 1.065 342 R HN 0.275 nan 8.270 nan 0.000 0.452 343 I N 0.322 120.812 120.570 -0.134 0.000 2.512 343 I HA 0.250 4.394 4.170 -0.043 0.000 0.287 343 I C -0.040 175.991 176.117 -0.144 0.000 1.069 343 I CA -1.048 60.117 61.300 -0.225 0.000 1.056 343 I CB 2.232 39.987 38.000 -0.408 0.000 1.229 343 I HN -0.205 nan 8.210 nan 0.000 0.429 344 V N 4.938 124.782 119.914 -0.117 0.000 2.383 344 V HA 0.313 4.408 4.120 -0.043 0.000 0.275 344 V C 0.332 176.375 176.094 -0.086 0.000 1.036 344 V CA -0.306 61.937 62.300 -0.095 0.000 0.889 344 V CB 1.496 33.252 31.823 -0.111 0.000 0.985 344 V HN 0.686 nan 8.190 nan 0.000 0.459 345 T N 5.059 119.573 114.554 -0.067 0.000 2.771 345 T HA 0.485 4.809 4.350 -0.043 0.000 0.291 345 T C -0.184 174.506 174.700 -0.017 0.000 0.954 345 T CA -0.222 61.850 62.100 -0.046 0.000 1.045 345 T CB 1.209 70.052 68.868 -0.041 0.000 0.917 345 T HN 0.382 nan 8.240 nan 0.000 0.484 346 V N 4.119 124.040 119.914 0.011 0.000 2.384 346 V HA 0.312 4.406 4.120 -0.043 0.000 0.287 346 V C 0.542 176.691 176.094 0.093 0.000 1.020 346 V CA -0.889 61.440 62.300 0.049 0.000 0.850 346 V CB 1.648 33.512 31.823 0.069 0.000 0.987 346 V HN 0.909 nan 8.190 nan 0.000 0.436 347 T N 3.483 118.090 114.554 0.088 0.000 2.727 347 T HA 0.198 4.522 4.350 -0.043 0.000 0.295 347 T C 1.131 175.925 174.700 0.156 0.000 0.915 347 T CA 0.307 62.467 62.100 0.100 0.000 1.066 347 T CB 0.551 69.457 68.868 0.064 0.000 0.891 347 T HN 0.987 nan 8.240 nan 0.000 0.516 348 T N -0.177 114.498 114.554 0.201 0.000 3.054 348 T HA 0.076 4.401 4.350 -0.043 0.000 0.255 348 T C 1.762 176.545 174.700 0.139 0.000 1.035 348 T CA -0.562 61.711 62.100 0.289 0.000 0.941 348 T CB -0.002 69.143 68.868 0.462 0.000 1.026 348 T HN 0.496 nan 8.240 nan 0.000 0.533 349 K N 2.067 122.504 120.400 0.061 0.000 2.218 349 K HA -0.140 4.155 4.320 -0.043 0.000 0.205 349 K C 1.284 177.816 176.600 -0.113 0.000 1.046 349 K CA 1.785 58.058 56.287 -0.022 0.000 0.933 349 K CB -0.629 31.866 32.500 -0.008 0.000 0.728 349 K HN 0.206 nan 8.250 nan 0.000 0.454 350 D N -0.818 119.497 120.400 -0.142 0.000 2.312 350 D HA -0.081 4.534 4.640 -0.043 0.000 0.211 350 D C 0.791 176.709 176.300 -0.637 0.000 0.964 350 D CA 1.034 54.822 54.000 -0.354 0.000 0.877 350 D CB 0.061 40.622 40.800 -0.399 0.000 0.924 350 D HN 0.442 nan 8.370 nan 0.000 0.515 351 Y N -1.929 118.108 120.300 -0.438 0.000 2.494 351 Y HA 0.220 4.744 4.550 -0.043 0.000 0.271 351 Y C 0.353 175.634 175.900 -1.031 0.000 1.113 351 Y CA -0.310 57.309 58.100 -0.801 0.000 1.240 351 Y CB 0.692 38.434 38.460 -1.196 0.000 1.268 351 Y HN -0.234 nan 8.280 nan 0.000 0.510 352 F N -0.958 118.890 119.950 -0.169 0.000 2.611 352 F HA 0.313 4.816 4.527 -0.040 0.000 0.324 352 F C 1.429 176.978 175.800 -0.417 0.000 1.061 352 F CA -0.836 56.900 58.000 -0.441 0.000 0.954 352 F CB 1.310 39.620 39.000 -1.150 0.000 1.301 352 F HN -0.262 nan 8.300 nan 0.000 0.482 353 S N 0.260 115.890 115.700 -0.117 0.000 2.423 353 S HA -0.088 4.356 4.470 -0.043 0.000 0.231 353 S C 0.244 174.882 174.600 0.062 0.000 1.014 353 S CA 0.432 58.637 58.200 0.008 0.000 0.965 353 S CB -1.038 62.236 63.200 0.123 0.000 0.785 353 S HN 0.419 nan 8.310 nan 0.000 0.495 354 F N 1.226 121.289 119.950 0.188 0.000 2.410 354 F HA 0.615 5.119 4.527 -0.038 0.000 0.348 354 F C 1.062 176.949 175.800 0.144 0.000 1.106 354 F CA -1.527 56.553 58.000 0.134 0.000 1.163 354 F CB 0.730 39.791 39.000 0.101 0.000 1.129 354 F HN -0.288 nan 8.300 nan 0.000 0.516 355 K N 2.138 122.666 120.400 0.214 0.000 2.148 355 K HA -0.069 4.225 4.320 -0.043 0.000 0.204 355 K C 0.103 176.802 176.600 0.165 0.000 1.050 355 K CA 1.327 57.694 56.287 0.135 0.000 0.942 355 K CB -0.071 32.486 32.500 0.095 0.000 0.724 355 K HN 0.798 nan 8.250 nan 0.000 0.446 356 K N -0.954 119.579 120.400 0.222 0.000 2.575 356 K HA 0.354 4.648 4.320 -0.043 0.000 0.279 356 K C -1.689 175.016 176.600 0.176 0.000 0.969 356 K CA -1.026 55.370 56.287 0.181 0.000 0.868 356 K CB 1.798 34.347 32.500 0.081 0.000 1.457 356 K HN -0.059 nan 8.250 nan 0.000 0.426 357 C N 2.742 122.113 119.300 0.119 0.000 2.369 357 C HA 0.553 4.988 4.460 -0.043 0.000 0.322 357 C C -0.702 174.263 174.990 -0.042 0.000 1.258 357 C CA -0.732 58.300 59.018 0.023 0.000 1.487 357 C CB -0.300 27.500 27.740 0.099 0.000 2.165 357 C HN 0.744 nan 8.230 nan 0.000 0.483 358 L N 6.800 127.938 121.223 -0.141 0.000 2.260 358 L HA 0.467 4.781 4.340 -0.043 0.000 0.289 358 L C -0.271 176.637 176.870 0.064 0.000 1.057 358 L CA -0.372 54.408 54.840 -0.100 0.000 0.811 358 L CB 1.171 43.116 42.059 -0.190 0.000 1.184 358 L HN 0.424 nan 8.230 nan 0.000 0.429 359 V N 4.000 123.934 119.914 0.034 0.000 2.318 359 V HA 0.239 4.333 4.120 -0.043 0.000 0.271 359 V C -0.259 175.909 176.094 0.123 0.000 1.030 359 V CA -0.593 61.765 62.300 0.097 0.000 0.844 359 V CB 0.405 32.209 31.823 -0.032 0.000 1.015 359 V HN 0.371 nan 8.190 nan 0.000 0.460 360 Y N 4.254 124.600 120.300 0.077 0.000 2.304 360 Y HA 0.327 4.856 4.550 -0.034 0.000 0.327 360 Y C 1.126 177.145 175.900 0.199 0.000 1.209 360 Y CA -0.613 57.568 58.100 0.134 0.000 1.299 360 Y CB 0.983 39.547 38.460 0.172 0.000 1.249 360 Y HN 0.462 nan 8.280 nan 0.000 0.519 361 L N 1.503 122.909 121.223 0.305 0.000 2.616 361 L HA 0.195 4.509 4.340 -0.043 0.000 0.229 361 L C -0.469 176.649 176.870 0.413 0.000 1.110 361 L CA 0.377 55.384 54.840 0.278 0.000 0.884 361 L CB 0.153 42.302 42.059 0.150 0.000 1.115 361 L HN 0.543 nan 8.230 nan 0.000 0.481 362 D N 0.454 121.085 120.400 0.385 0.000 2.462 362 D HA 0.079 4.693 4.640 -0.043 0.000 0.245 362 D C 0.579 176.924 176.300 0.075 0.000 1.122 362 D CA -0.057 54.077 54.000 0.223 0.000 0.864 362 D CB 2.198 43.091 40.800 0.154 0.000 1.098 362 D HN 0.048 nan 8.370 nan 0.000 0.541 363 E N 2.345 122.331 120.200 -0.356 0.000 2.153 363 E HA -0.206 4.118 4.350 -0.043 0.000 0.194 363 E C 1.563 177.977 176.600 -0.311 0.000 0.988 363 E CA 1.036 57.031 56.400 -0.675 0.000 0.811 363 E CB 0.321 29.259 29.700 -1.270 0.000 0.746 363 E HN 0.358 nan 8.360 nan 0.000 0.466 364 N N 0.261 118.849 118.700 -0.188 0.000 2.244 364 N HA -0.135 4.579 4.740 -0.043 0.000 0.183 364 N C 1.794 177.256 175.510 -0.080 0.000 1.016 364 N CA 1.380 54.359 53.050 -0.118 0.000 0.866 364 N CB -0.597 37.848 38.487 -0.071 0.000 0.980 364 N HN 0.094 nan 8.380 nan 0.000 0.430 365 V N 1.079 120.982 119.914 -0.019 0.000 2.358 365 V HA -0.132 3.962 4.120 -0.043 0.000 0.246 365 V C 2.539 178.589 176.094 -0.073 0.000 1.047 365 V CA 1.155 63.486 62.300 0.052 0.000 1.035 365 V CB -0.752 31.202 31.823 0.218 0.000 0.658 365 V HN 0.237 nan 8.190 nan 0.000 0.452 366 L N 0.382 121.448 121.223 -0.262 0.000 2.012 366 L HA -0.147 4.167 4.340 -0.043 0.000 0.210 366 L C 2.519 179.160 176.870 -0.383 0.000 1.073 366 L CA 2.313 56.741 54.840 -0.686 0.000 0.748 366 L CB -0.773 40.943 42.059 -0.571 0.000 0.891 366 L HN 0.273 nan 8.230 nan 0.000 0.431 367 S N -1.027 114.521 115.700 -0.254 0.000 2.370 367 S HA -0.229 4.216 4.470 -0.043 0.000 0.226 367 S C 2.113 176.617 174.600 -0.160 0.000 1.033 367 S CA 1.524 59.609 58.200 -0.192 0.000 1.011 367 S CB -0.570 62.536 63.200 -0.157 0.000 0.852 367 S HN 0.653 nan 8.310 nan 0.000 0.457 368 S N 1.054 116.676 115.700 -0.129 0.000 2.368 368 S HA -0.128 4.316 4.470 -0.043 0.000 0.224 368 S C 1.479 176.018 174.600 -0.101 0.000 1.029 368 S CA 1.190 59.335 58.200 -0.091 0.000 0.988 368 S CB -0.489 62.681 63.200 -0.050 0.000 0.838 368 S HN 0.364 nan 8.310 nan 0.000 0.462 369 D N 1.172 121.504 120.400 -0.113 0.000 2.144 369 D HA -0.001 4.613 4.640 -0.043 0.000 0.199 369 D C 1.796 177.969 176.300 -0.213 0.000 0.984 369 D CA 0.855 54.792 54.000 -0.105 0.000 0.834 369 D CB -0.285 40.502 40.800 -0.021 0.000 0.955 369 D HN 0.446 nan 8.370 nan 0.000 0.465 370 I N 0.158 120.563 120.570 -0.274 0.000 2.252 370 I HA -0.212 3.932 4.170 -0.043 0.000 0.245 370 I C 2.213 178.181 176.117 -0.249 0.000 1.102 370 I CA 0.382 61.485 61.300 -0.330 0.000 1.385 370 I CB -0.050 37.773 38.000 -0.294 0.000 1.064 370 I HN 0.033 nan 8.210 nan 0.000 0.414 371 L N 0.884 121.999 121.223 -0.179 0.000 2.046 371 L HA -0.243 4.071 4.340 -0.043 0.000 0.208 371 L C 1.866 178.661 176.870 -0.125 0.000 1.077 371 L CA 2.031 56.791 54.840 -0.134 0.000 0.747 371 L CB -0.844 41.153 42.059 -0.102 0.000 0.896 371 L HN 0.179 nan 8.230 nan 0.000 0.432 372 D N -0.527 119.800 120.400 -0.121 0.000 2.263 372 D HA -0.122 4.492 4.640 -0.043 0.000 0.208 372 D C 2.083 178.309 176.300 -0.125 0.000 0.971 372 D CA 1.052 54.994 54.000 -0.097 0.000 0.867 372 D CB -0.027 40.733 40.800 -0.068 0.000 0.929 372 D HN 0.398 nan 8.370 nan 0.000 0.492 373 L N 0.272 121.370 121.223 -0.210 0.000 2.591 373 L HA 0.044 4.358 4.340 -0.043 0.000 0.228 373 L C 0.122 176.860 176.870 -0.221 0.000 1.133 373 L CA 0.007 54.669 54.840 -0.296 0.000 0.880 373 L CB -0.141 41.553 42.059 -0.608 0.000 1.033 373 L HN -0.049 nan 8.230 nan 0.000 0.450 374 N N -0.398 118.212 118.700 -0.149 0.000 2.741 374 N HA -0.164 4.550 4.740 -0.043 0.000 0.250 374 N C 0.117 175.571 175.510 -0.094 0.000 1.115 374 N CA 0.976 53.971 53.050 -0.092 0.000 0.724 374 N CB -1.240 37.221 38.487 -0.044 0.000 1.090 374 N HN 0.347 nan 8.380 nan 0.000 0.558 375 A N 0.263 122.991 122.820 -0.153 0.000 2.260 375 A HA 0.433 4.727 4.320 -0.043 0.000 0.312 375 A C 0.737 178.262 177.584 -0.100 0.000 1.321 375 A CA -0.432 51.530 52.037 -0.125 0.000 0.928 375 A CB 0.495 19.371 19.000 -0.207 0.000 1.158 375 A HN 0.093 nan 8.150 nan 0.000 0.542 376 D N 1.649 122.012 120.400 -0.062 0.000 2.379 376 D HA 0.016 4.630 4.640 -0.043 0.000 0.208 376 D C 0.912 177.181 176.300 -0.051 0.000 1.065 376 D CA 1.299 55.264 54.000 -0.057 0.000 0.848 376 D CB 0.529 41.303 40.800 -0.043 0.000 0.949 376 D HN 0.622 nan 8.370 nan 0.000 0.509 377 T N -1.476 113.054 114.554 -0.040 0.000 3.393 377 T HA 0.292 4.616 4.350 -0.043 0.000 0.255 377 T C 0.270 174.953 174.700 -0.028 0.000 1.008 377 T CA -0.562 61.519 62.100 -0.032 0.000 1.053 377 T CB -0.069 68.792 68.868 -0.012 0.000 1.120 377 T HN -0.323 nan 8.240 nan 0.000 0.538 378 S N 1.312 116.983 115.700 -0.049 0.000 2.549 378 S HA 0.222 4.666 4.470 -0.043 0.000 0.283 378 S C 0.666 175.240 174.600 -0.044 0.000 1.320 378 S CA -0.601 57.577 58.200 -0.036 0.000 1.058 378 S CB 0.028 63.188 63.200 -0.066 0.000 0.882 378 S HN 0.708 nan 8.310 nan 0.000 0.498 379 C N 3.422 122.727 119.300 0.009 0.000 2.555 379 C HA 0.297 4.732 4.460 -0.043 0.000 0.385 379 C C 0.783 175.592 174.990 -0.302 0.000 1.296 379 C CA -0.590 58.360 59.018 -0.113 0.000 1.757 379 C CB -1.216 26.614 27.740 0.151 0.000 2.445 379 C HN 0.828 nan 8.230 nan 0.000 0.571 380 D N 0.657 120.746 120.400 -0.518 0.000 2.256 380 D HA 0.532 5.147 4.640 -0.043 0.000 0.246 380 D C -0.368 175.484 176.300 -0.747 0.000 1.042 380 D CA -0.491 53.251 54.000 -0.429 0.000 0.841 380 D CB 0.623 41.304 40.800 -0.197 0.000 1.223 380 D HN 0.486 nan 8.370 nan 0.000 0.470 381 F N 1.671 121.694 119.950 0.121 0.000 2.791 381 F HA 0.268 4.773 4.527 -0.037 0.000 0.316 381 F C 1.037 176.872 175.800 0.059 0.000 1.134 381 F CA -0.530 57.519 58.000 0.082 0.000 1.222 381 F CB -0.106 38.961 39.000 0.112 0.000 1.034 381 F HN 0.372 nan 8.300 nan 0.000 0.516 382 E N -0.082 120.199 120.200 0.135 0.000 3.374 382 E HA -0.363 3.962 4.350 -0.043 0.000 0.319 382 E C 1.428 178.098 176.600 0.118 0.000 1.492 382 E CA 1.242 57.706 56.400 0.107 0.000 1.899 382 E CB -1.220 28.532 29.700 0.087 0.000 1.894 382 E HN 0.295 nan 8.360 nan 0.000 0.484 383 S N 0.252 116.001 115.700 0.081 0.000 2.474 383 S HA -0.063 4.382 4.470 -0.043 0.000 0.235 383 S C 1.827 176.359 174.600 -0.113 0.000 0.997 383 S CA 1.230 59.415 58.200 -0.024 0.000 0.949 383 S CB -0.020 63.100 63.200 -0.134 0.000 0.766 383 S HN 0.335 nan 8.310 nan 0.000 0.517 384 V N 2.640 122.542 119.914 -0.021 0.000 2.343 384 V HA -0.130 3.964 4.120 -0.043 0.000 0.247 384 V C 2.882 179.040 176.094 0.106 0.000 1.051 384 V CA 2.093 64.398 62.300 0.008 0.000 1.036 384 V CB -1.217 30.651 31.823 0.074 0.000 0.654 384 V HN 0.915 nan 8.190 nan 0.000 0.451 385 T N -5.499 109.177 114.554 0.204 0.000 2.959 385 T HA 0.139 4.463 4.350 -0.043 0.000 0.254 385 T C 0.757 175.594 174.700 0.229 0.000 1.003 385 T CA 0.251 62.510 62.100 0.265 0.000 0.950 385 T CB -0.033 69.138 68.868 0.504 0.000 1.090 385 T HN 0.330 nan 8.240 nan 0.000 0.503 386 N N 1.311 120.116 118.700 0.175 0.000 2.740 386 N HA -0.148 4.567 4.740 -0.043 0.000 0.248 386 N C -0.530 175.130 175.510 0.250 0.000 1.062 386 N CA 1.343 54.493 53.050 0.167 0.000 0.704 386 N CB -1.461 37.085 38.487 0.099 0.000 0.968 386 N HN 0.681 nan 8.380 nan 0.000 0.547 387 S N -1.817 114.020 115.700 0.227 0.000 2.683 387 S HA 0.386 4.830 4.470 -0.043 0.000 0.278 387 S C -0.889 173.751 174.600 0.067 0.000 1.059 387 S CA -0.544 57.756 58.200 0.167 0.000 0.847 387 S CB 1.608 64.905 63.200 0.161 0.000 1.078 387 S HN -0.004 nan 8.310 nan 0.000 0.456 388 V N 2.747 122.647 119.914 -0.024 0.000 2.997 388 V HA 0.670 4.764 4.120 -0.043 0.000 0.311 388 V C -1.392 174.630 176.094 -0.120 0.000 1.066 388 V CA -0.092 62.202 62.300 -0.011 0.000 1.039 388 V CB 1.489 33.279 31.823 -0.054 0.000 1.081 388 V HN 0.834 nan 8.190 nan 0.000 0.467 389 Y N 3.467 123.796 120.300 0.049 0.000 2.354 389 Y HA 0.648 5.174 4.550 -0.040 0.000 0.330 389 Y C -0.557 175.271 175.900 -0.120 0.000 1.011 389 Y CA -0.589 57.472 58.100 -0.065 0.000 1.099 389 Y CB 1.843 40.192 38.460 -0.184 0.000 1.179 389 Y HN 0.451 nan 8.280 nan 0.000 0.442 390 L N 4.849 126.077 121.223 0.008 0.000 2.381 390 L HA 0.735 5.050 4.340 -0.043 0.000 0.274 390 L C -1.727 175.155 176.870 0.020 0.000 0.988 390 L CA -0.590 54.250 54.840 0.001 0.000 0.824 390 L CB 1.214 43.249 42.059 -0.040 0.000 1.263 390 L HN 0.536 nan 8.230 nan 0.000 0.410 391 I N 5.346 125.913 120.570 -0.005 0.000 2.330 391 I HA 0.433 4.577 4.170 -0.043 0.000 0.289 391 I C -0.626 175.585 176.117 0.158 0.000 1.001 391 I CA -0.099 61.211 61.300 0.016 0.000 1.193 391 I CB 0.985 38.955 38.000 -0.050 0.000 1.345 391 I HN 0.525 nan 8.210 nan 0.000 0.461 392 H N 6.649 125.798 119.070 0.131 0.000 2.840 392 H HA 0.202 4.735 4.556 -0.038 0.000 0.340 392 H C -0.877 174.546 175.328 0.157 0.000 1.004 392 H CA -0.457 55.650 56.048 0.100 0.000 1.288 392 H CB 1.427 31.183 29.762 -0.010 0.000 1.607 392 H HN 0.618 nan 8.280 nan 0.000 0.522 393 D N 4.241 124.493 120.400 -0.247 0.000 2.708 393 D HA -0.231 4.384 4.640 -0.043 0.000 0.236 393 D C 0.089 176.427 176.300 0.063 0.000 1.146 393 D CA 1.131 55.065 54.000 -0.111 0.000 0.662 393 D CB -1.041 39.700 40.800 -0.099 0.000 1.059 393 D HN 0.823 nan 8.370 nan 0.000 0.428 394 N N -1.320 117.441 118.700 0.102 0.000 2.741 394 N HA -0.205 4.510 4.740 -0.043 0.000 0.250 394 N C -0.562 175.075 175.510 0.213 0.000 1.115 394 N CA 0.942 54.097 53.050 0.174 0.000 0.724 394 N CB -0.433 38.140 38.487 0.144 0.000 1.090 394 N HN 0.420 nan 8.380 nan 0.000 0.558 395 I N 0.733 121.421 120.570 0.196 0.000 2.466 395 I HA 0.323 4.467 4.170 -0.043 0.000 0.289 395 I C 0.640 176.783 176.117 0.043 0.000 1.026 395 I CA -0.524 60.843 61.300 0.111 0.000 1.078 395 I CB 1.596 39.629 38.000 0.054 0.000 1.249 395 I HN 0.039 nan 8.210 nan 0.000 0.429 396 M N 6.266 125.777 119.600 -0.149 0.000 2.249 396 M HA 0.420 4.874 4.480 -0.043 0.000 0.351 396 M C -1.801 174.383 176.300 -0.192 0.000 1.180 396 M CA 0.035 55.173 55.300 -0.271 0.000 1.127 396 M CB 0.959 33.144 32.600 -0.691 0.000 1.546 396 M HN 0.385 nan 8.290 nan 0.000 0.461 397 Y N 2.491 122.740 120.300 -0.086 0.000 2.350 397 Y HA 0.631 5.158 4.550 -0.039 0.000 0.338 397 Y C 0.109 175.974 175.900 -0.059 0.000 0.961 397 Y CA -0.490 57.605 58.100 -0.009 0.000 1.100 397 Y CB 2.248 40.681 38.460 -0.045 0.000 1.179 397 Y HN 0.747 nan 8.280 nan 0.000 0.454 398 T N 1.875 116.505 114.554 0.128 0.000 2.711 398 T HA 0.480 4.804 4.350 -0.043 0.000 0.302 398 T C -2.398 172.403 174.700 0.169 0.000 1.373 398 T CA -0.600 61.516 62.100 0.026 0.000 1.000 398 T CB 0.961 69.771 68.868 -0.096 0.000 1.483 398 T HN 0.432 nan 8.240 nan 0.000 0.499 399 Y N 1.105 121.399 120.300 -0.009 0.000 2.462 399 Y HA 0.764 5.298 4.550 -0.027 0.000 0.346 399 Y C -2.087 173.777 175.900 -0.061 0.000 0.976 399 Y CA -1.625 56.490 58.100 0.025 0.000 1.044 399 Y CB 1.588 40.041 38.460 -0.012 0.000 1.230 399 Y HN 0.597 nan 8.280 nan 0.000 0.455 400 F N 4.976 124.346 119.950 -0.967 0.000 2.402 400 F HA 0.342 4.842 4.527 -0.044 0.000 0.355 400 F C 0.799 175.901 175.800 -1.163 0.000 1.123 400 F CA -0.572 56.843 58.000 -0.974 0.000 1.021 400 F CB 1.602 40.273 39.000 -0.548 0.000 1.160 400 F HN 0.619 nan 8.300 nan 0.000 0.451 401 S N 2.702 117.659 115.700 -1.237 0.000 2.603 401 S HA 0.167 4.612 4.470 -0.043 0.000 0.220 401 S C 0.240 174.543 174.600 -0.494 0.000 0.967 401 S CA -0.135 57.631 58.200 -0.723 0.000 0.920 401 S CB -0.568 62.444 63.200 -0.313 0.000 0.773 401 S HN 0.519 nan 8.310 nan 0.000 0.529 402 N N 2.221 120.476 118.700 -0.741 0.000 2.432 402 N HA 0.362 5.076 4.740 -0.043 0.000 0.292 402 N C -0.420 175.050 175.510 -0.067 0.000 1.193 402 N CA -0.260 52.555 53.050 -0.393 0.000 0.878 402 N CB 1.391 39.602 38.487 -0.460 0.000 1.252 402 N HN 0.381 nan 8.380 nan 0.000 0.520 403 T N -1.108 113.446 114.554 0.000 0.000 2.932 403 T HA 0.216 4.540 4.350 -0.043 0.000 0.312 403 T C 0.508 175.316 174.700 0.180 0.000 1.071 403 T CA -0.299 61.855 62.100 0.091 0.000 1.128 403 T CB 0.179 69.046 68.868 -0.001 0.000 0.984 403 T HN 0.204 nan 8.240 nan 0.000 0.549 404 I N 2.977 123.655 120.570 0.180 0.000 2.321 404 I HA 0.295 4.439 4.170 -0.043 0.000 0.291 404 I C 0.357 176.558 176.117 0.140 0.000 0.998 404 I CA -0.884 60.498 61.300 0.137 0.000 1.227 404 I CB 0.965 39.008 38.000 0.071 0.000 1.368 404 I HN 0.684 nan 8.210 nan 0.000 0.466 405 L N 6.679 127.969 121.223 0.112 0.000 2.350 405 L HA 0.399 4.713 4.340 -0.043 0.000 0.275 405 L C -0.539 176.432 176.870 0.168 0.000 1.099 405 L CA -0.720 54.188 54.840 0.112 0.000 0.808 405 L CB 0.930 42.975 42.059 -0.022 0.000 1.149 405 L HN 0.286 nan 8.230 nan 0.000 0.442 406 L N 1.494 122.839 121.223 0.205 0.000 2.346 406 L HA 0.332 4.646 4.340 -0.043 0.000 0.274 406 L C 0.866 177.926 176.870 0.316 0.000 1.007 406 L CA 0.190 55.175 54.840 0.241 0.000 0.818 406 L CB 2.001 44.221 42.059 0.268 0.000 1.284 406 L HN 0.691 nan 8.230 nan 0.000 0.424 407 S N -0.824 115.019 115.700 0.237 0.000 2.492 407 S HA 0.309 4.753 4.470 -0.043 0.000 0.218 407 S C 0.225 174.876 174.600 0.084 0.000 1.016 407 S CA -0.025 58.290 58.200 0.192 0.000 0.916 407 S CB 0.189 63.380 63.200 -0.016 0.000 0.791 407 S HN 0.648 nan 8.310 nan 0.000 0.513 408 D N 0.433 120.808 120.400 -0.041 0.000 2.665 408 D HA 0.232 4.846 4.640 -0.043 0.000 0.287 408 D C -1.401 174.593 176.300 -0.511 0.000 1.266 408 D CA -0.694 53.074 54.000 -0.388 0.000 0.830 408 D CB 1.261 41.912 40.800 -0.247 0.000 1.356 408 D HN 0.090 nan 8.370 nan 0.000 0.437 409 K N 0.449 120.373 120.400 -0.793 0.000 2.430 409 K HA 0.315 4.609 4.320 -0.043 0.000 0.280 409 K C 0.961 177.477 176.600 -0.139 0.000 1.063 409 K CA 0.572 56.620 56.287 -0.398 0.000 1.071 409 K CB -0.078 32.242 32.500 -0.299 0.000 0.899 409 K HN 0.734 nan 8.250 nan 0.000 0.473 410 G N 2.940 111.728 108.800 -0.020 0.000 2.187 410 G HA2 -0.330 3.605 3.960 -0.043 0.000 0.261 410 G HA3 -0.330 3.605 3.960 -0.043 0.000 0.261 410 G C -0.387 174.501 174.900 -0.020 0.000 1.000 410 G CA 0.338 45.433 45.100 -0.009 0.000 0.718 410 G HN 0.591 nan 8.290 nan 0.000 0.519 411 K N -0.028 120.360 120.400 -0.020 0.000 2.376 411 K HA 0.548 4.842 4.320 -0.043 0.000 0.257 411 K C 0.076 176.690 176.600 0.025 0.000 0.939 411 K CA -0.957 55.319 56.287 -0.017 0.000 0.809 411 K CB 2.824 35.294 32.500 -0.050 0.000 1.121 411 K HN 0.016 nan 8.250 nan 0.000 0.425 412 V N 3.052 122.977 119.914 0.019 0.000 2.555 412 V HA -0.002 4.092 4.120 -0.043 0.000 0.286 412 V C 0.346 176.480 176.094 0.067 0.000 1.044 412 V CA -0.292 62.035 62.300 0.045 0.000 1.026 412 V CB 0.195 32.022 31.823 0.007 0.000 0.981 412 V HN 0.699 nan 8.190 nan 0.000 0.480 413 H N 3.506 122.590 119.070 0.023 0.000 2.815 413 H HA 0.056 4.586 4.556 -0.043 0.000 0.350 413 H C 1.477 176.814 175.328 0.014 0.000 1.080 413 H CA 0.451 56.514 56.048 0.026 0.000 1.433 413 H CB 0.879 30.667 29.762 0.043 0.000 1.432 413 H HN 0.848 nan 8.280 nan 0.000 0.592 414 E N 4.128 124.271 120.200 -0.095 0.000 2.209 414 E HA -0.210 4.114 4.350 -0.043 0.000 0.196 414 E C 1.451 178.157 176.600 0.177 0.000 0.993 414 E CA 1.507 57.922 56.400 0.025 0.000 0.819 414 E CB -0.123 29.543 29.700 -0.057 0.000 0.745 414 E HN 0.695 nan 8.360 nan 0.000 0.477 415 I N 1.326 122.160 120.570 0.440 0.000 2.286 415 I HA -0.224 3.921 4.170 -0.043 0.000 0.248 415 I C 2.174 178.383 176.117 0.155 0.000 1.115 415 I CA 1.119 62.566 61.300 0.245 0.000 1.392 415 I CB -0.107 37.964 38.000 0.118 0.000 1.065 415 I HN 0.117 nan 8.210 nan 0.000 0.418 416 S N 0.358 116.143 115.700 0.141 0.000 2.414 416 S HA 0.026 4.470 4.470 -0.043 0.000 0.227 416 S C 2.206 176.789 174.600 -0.028 0.000 1.022 416 S CA 0.914 59.146 58.200 0.054 0.000 0.958 416 S CB -0.061 63.161 63.200 0.037 0.000 0.797 416 S HN 0.498 nan 8.310 nan 0.000 0.493 417 A N 2.307 125.134 122.820 0.012 0.000 1.902 417 A HA -0.111 4.184 4.320 -0.043 0.000 0.217 417 A C 2.140 179.729 177.584 0.008 0.000 1.181 417 A CA 1.137 53.167 52.037 -0.013 0.000 0.623 417 A CB -0.392 18.614 19.000 0.010 0.000 0.818 417 A HN 0.386 nan 8.150 nan 0.000 0.443 418 R N -0.960 119.569 120.500 0.048 0.000 2.066 418 R HA -0.089 4.225 4.340 -0.043 0.000 0.232 418 R C 2.453 178.802 176.300 0.082 0.000 1.131 418 R CA 1.129 57.270 56.100 0.069 0.000 0.955 418 R CB -0.770 29.585 30.300 0.093 0.000 0.851 418 R HN 0.523 nan 8.270 nan 0.000 0.432 419 G N 1.583 110.442 108.800 0.098 0.000 2.440 419 G HA2 -0.247 3.688 3.960 -0.043 0.000 0.218 419 G HA3 -0.247 3.688 3.960 -0.043 0.000 0.218 419 G C 1.489 176.472 174.900 0.137 0.000 1.154 419 G CA 0.610 45.818 45.100 0.179 0.000 0.767 419 G HN 0.134 nan 8.290 nan 0.000 0.552 420 L N -0.103 121.035 121.223 -0.142 0.000 2.093 420 L HA -0.082 4.233 4.340 -0.043 0.000 0.208 420 L C 3.036 179.940 176.870 0.058 0.000 1.085 420 L CA 0.655 55.360 54.840 -0.225 0.000 0.755 420 L CB -0.420 41.426 42.059 -0.355 0.000 0.904 420 L HN 0.259 nan 8.230 nan 0.000 0.435 421 C N -0.423 118.914 119.300 0.062 0.000 2.446 421 C HA -0.113 4.321 4.460 -0.043 0.000 0.277 421 C C 3.141 178.204 174.990 0.123 0.000 1.275 421 C CA 0.651 59.730 59.018 0.102 0.000 1.727 421 C CB -1.031 26.748 27.740 0.066 0.000 2.010 421 C HN 0.614 nan 8.230 nan 0.000 0.486 422 A N 0.088 122.980 122.820 0.121 0.000 1.902 422 A HA -0.255 4.039 4.320 -0.043 0.000 0.217 422 A C 1.881 179.535 177.584 0.118 0.000 1.181 422 A CA 2.269 54.365 52.037 0.097 0.000 0.623 422 A CB -1.073 17.980 19.000 0.089 0.000 0.818 422 A HN 0.772 nan 8.150 nan 0.000 0.443 423 H N -0.093 119.060 119.070 0.137 0.000 2.352 423 H HA -0.061 4.468 4.556 -0.045 0.000 0.299 423 H C 1.673 177.145 175.328 0.241 0.000 1.097 423 H CA 2.083 58.255 56.048 0.208 0.000 1.311 423 H CB -0.251 29.730 29.762 0.365 0.000 1.377 423 H HN 0.444 nan 8.280 nan 0.000 0.504 424 I N -0.079 120.598 120.570 0.179 0.000 2.315 424 I HA -0.226 3.918 4.170 -0.043 0.000 0.248 424 I C 2.028 178.122 176.117 -0.038 0.000 1.117 424 I CA 0.847 62.195 61.300 0.081 0.000 1.404 424 I CB -0.152 37.910 38.000 0.102 0.000 1.071 424 I HN 0.292 nan 8.210 nan 0.000 0.419 425 L N 0.169 121.397 121.223 0.008 0.000 2.275 425 L HA -0.169 4.146 4.340 -0.043 0.000 0.215 425 L C 2.444 179.243 176.870 -0.118 0.000 1.119 425 L CA 0.819 55.659 54.840 0.001 0.000 0.790 425 L CB -0.409 41.687 42.059 0.063 0.000 0.919 425 L HN 0.297 nan 8.230 nan 0.000 0.443 426 L N -1.225 119.890 121.223 -0.179 0.000 2.012 426 L HA -0.287 4.028 4.340 -0.043 0.000 0.210 426 L C 2.654 179.357 176.870 -0.278 0.000 1.073 426 L CA 1.591 56.306 54.840 -0.209 0.000 0.748 426 L CB -0.750 41.165 42.059 -0.241 0.000 0.891 426 L HN 0.226 nan 8.230 nan 0.000 0.431 427 Y N 0.705 120.613 120.300 -0.652 0.000 2.165 427 Y HA -0.285 4.239 4.550 -0.043 0.000 0.286 427 Y C 2.816 178.449 175.900 -0.445 0.000 1.155 427 Y CA 1.537 59.125 58.100 -0.853 0.000 1.164 427 Y CB -0.143 37.575 38.460 -1.236 0.000 0.978 427 Y HN 0.153 nan 8.280 nan 0.000 0.513 428 Q N -0.047 119.599 119.800 -0.257 0.000 2.096 428 Q HA -0.217 4.097 4.340 -0.043 0.000 0.204 428 Q C 2.388 178.238 176.000 -0.250 0.000 0.982 428 Q CA 2.074 57.781 55.803 -0.161 0.000 0.850 428 Q CB -0.445 28.347 28.738 0.089 0.000 0.901 428 Q HN 0.616 nan 8.270 nan 0.000 0.422 429 M N -0.234 119.175 119.600 -0.318 0.000 2.175 429 M HA -0.102 4.352 4.480 -0.043 0.000 0.264 429 M C 2.122 178.192 176.300 -0.384 0.000 1.063 429 M CA 0.966 56.026 55.300 -0.400 0.000 1.119 429 M CB -0.197 32.184 32.600 -0.366 0.000 1.377 429 M HN 0.136 nan 8.290 nan 0.000 0.415 430 L N -0.308 120.616 121.223 -0.499 0.000 2.291 430 L HA -0.107 4.207 4.340 -0.043 0.000 0.214 430 L C 1.999 178.590 176.870 -0.465 0.000 1.120 430 L CA 1.176 55.638 54.840 -0.631 0.000 0.799 430 L CB -0.487 40.863 42.059 -1.182 0.000 0.925 430 L HN 0.407 nan 8.230 nan 0.000 0.446 431 T N -5.962 108.305 114.554 -0.478 0.000 3.174 431 T HA 0.183 4.508 4.350 -0.043 0.000 0.269 431 T C 0.702 175.285 174.700 -0.194 0.000 1.017 431 T CA 0.135 62.034 62.100 -0.335 0.000 0.899 431 T CB 0.426 68.982 68.868 -0.520 0.000 1.077 431 T HN 0.086 nan 8.240 nan 0.000 0.552 432 S N 0.225 115.826 115.700 -0.164 0.000 3.641 432 S HA -0.094 4.351 4.470 -0.043 0.000 0.346 432 S C 0.868 175.471 174.600 0.004 0.000 1.074 432 S CA 0.398 58.564 58.200 -0.057 0.000 1.026 432 S CB -1.691 61.488 63.200 -0.036 0.000 0.908 432 S HN 1.164 nan 8.310 nan 0.000 0.479 433 G N 0.151 108.956 108.800 0.009 0.000 2.531 433 G HA2 0.585 4.520 3.960 -0.043 0.000 0.313 433 G HA3 0.585 4.520 3.960 -0.043 0.000 0.313 433 G C -0.349 174.672 174.900 0.201 0.000 1.238 433 G CA -0.658 44.500 45.100 0.096 0.000 0.994 433 G HN 0.243 nan 8.290 nan 0.000 0.493 434 E N -0.459 119.864 120.200 0.205 0.000 2.373 434 E HA 0.199 4.523 4.350 -0.043 0.000 0.267 434 E C -0.302 176.478 176.600 0.300 0.000 1.032 434 E CA 0.170 56.674 56.400 0.174 0.000 0.889 434 E CB 1.174 30.938 29.700 0.105 0.000 0.984 434 E HN 0.665 nan 8.360 nan 0.000 0.425 435 Y N 0.645 120.980 120.300 0.059 0.000 2.551 435 Y HA 0.249 4.774 4.550 -0.042 0.000 0.297 435 Y C 1.487 177.376 175.900 -0.018 0.000 0.968 435 Y CA -0.292 57.842 58.100 0.057 0.000 1.039 435 Y CB -0.284 38.197 38.460 0.035 0.000 1.418 435 Y HN 0.260 nan 8.280 nan 0.000 0.589 436 K N 1.361 121.258 120.400 -0.837 0.000 2.000 436 K HA -0.276 4.018 4.320 -0.043 0.000 0.218 436 K C 2.204 178.651 176.600 -0.256 0.000 1.053 436 K CA 2.617 58.517 56.287 -0.644 0.000 0.946 436 K CB -0.412 31.754 32.500 -0.558 0.000 0.723 436 K HN 0.414 nan 8.250 nan 0.000 0.446 437 Q N 0.172 119.871 119.800 -0.168 0.000 2.061 437 Q HA -0.178 4.136 4.340 -0.043 0.000 0.204 437 Q C 2.307 178.278 176.000 -0.048 0.000 0.984 437 Q CA 2.124 57.885 55.803 -0.071 0.000 0.846 437 Q CB -1.019 27.711 28.738 -0.013 0.000 0.902 437 Q HN 0.506 nan 8.270 nan 0.000 0.421 438 C N -0.531 118.712 119.300 -0.095 0.000 2.413 438 C HA -0.121 4.313 4.460 -0.043 0.000 0.276 438 C C 2.603 177.499 174.990 -0.156 0.000 1.248 438 C CA 1.041 59.870 59.018 -0.315 0.000 1.742 438 C CB -1.358 26.144 27.740 -0.398 0.000 2.017 438 C HN 0.711 nan 8.230 nan 0.000 0.481 439 L N 0.811 122.012 121.223 -0.037 0.000 2.046 439 L HA -0.033 4.281 4.340 -0.043 0.000 0.208 439 L C 2.669 179.542 176.870 0.005 0.000 1.077 439 L CA 2.635 57.494 54.840 0.031 0.000 0.747 439 L CB -1.112 41.019 42.059 0.120 0.000 0.896 439 L HN 0.407 nan 8.230 nan 0.000 0.432 440 S N -0.661 115.012 115.700 -0.045 0.000 2.356 440 S HA -0.200 4.245 4.470 -0.043 0.000 0.223 440 S C 1.695 176.275 174.600 -0.033 0.000 1.032 440 S CA 1.588 59.742 58.200 -0.076 0.000 1.005 440 S CB -0.456 62.677 63.200 -0.111 0.000 0.867 440 S HN 0.624 nan 8.310 nan 0.000 0.449 441 D N 1.023 121.412 120.400 -0.019 0.000 2.144 441 D HA -0.072 4.543 4.640 -0.043 0.000 0.199 441 D C 1.892 178.204 176.300 0.021 0.000 0.984 441 D CA 0.728 54.738 54.000 0.017 0.000 0.834 441 D CB -0.567 40.272 40.800 0.064 0.000 0.955 441 D HN 0.340 nan 8.370 nan 0.000 0.465 442 L N 0.700 121.921 121.223 -0.003 0.000 2.017 442 L HA -0.106 4.209 4.340 -0.043 0.000 0.208 442 L C 2.214 179.132 176.870 0.080 0.000 1.073 442 L CA 1.386 56.242 54.840 0.028 0.000 0.745 442 L CB -0.619 41.453 42.059 0.022 0.000 0.894 442 L HN -0.001 nan 8.230 nan 0.000 0.432 443 L N -0.592 120.697 121.223 0.109 0.000 2.017 443 L HA -0.257 4.057 4.340 -0.043 0.000 0.208 443 L C 2.196 179.187 176.870 0.202 0.000 1.073 443 L CA 1.928 56.884 54.840 0.194 0.000 0.745 443 L CB -0.770 41.467 42.059 0.296 0.000 0.894 443 L HN 0.383 nan 8.230 nan 0.000 0.432 444 N N -0.417 118.375 118.700 0.153 0.000 2.223 444 N HA -0.180 4.534 4.740 -0.043 0.000 0.185 444 N C 1.875 177.449 175.510 0.107 0.000 1.016 444 N CA 1.383 54.520 53.050 0.144 0.000 0.863 444 N CB -0.089 38.447 38.487 0.083 0.000 0.983 444 N HN 0.321 nan 8.380 nan 0.000 0.429 445 S N -0.102 115.649 115.700 0.085 0.000 2.507 445 S HA -0.038 4.406 4.470 -0.043 0.000 0.235 445 S C 1.539 176.180 174.600 0.067 0.000 0.988 445 S CA 0.637 58.877 58.200 0.067 0.000 0.944 445 S CB -0.238 62.996 63.200 0.057 0.000 0.762 445 S HN 0.281 nan 8.310 nan 0.000 0.526 446 M N 0.369 120.020 119.600 0.085 0.000 2.502 446 M HA 0.329 4.783 4.480 -0.043 0.000 0.243 446 M C 0.319 176.655 176.300 0.061 0.000 1.130 446 M CA 0.259 55.603 55.300 0.074 0.000 1.055 446 M CB -0.160 32.493 32.600 0.089 0.000 1.457 446 M HN 0.313 nan 8.290 nan 0.000 0.488 447 M N 1.231 120.873 119.600 0.070 0.000 2.274 447 M HA 0.179 4.633 4.480 -0.043 0.000 0.344 447 M C 0.156 176.480 176.300 0.040 0.000 1.161 447 M CA -0.159 55.176 55.300 0.057 0.000 1.126 447 M CB 0.657 33.305 32.600 0.081 0.000 1.522 447 M HN 0.188 nan 8.290 nan 0.000 0.461 448 N N 1.589 120.306 118.700 0.029 0.000 2.714 448 N HA -0.158 4.556 4.740 -0.043 0.000 0.253 448 N C -1.207 174.313 175.510 0.017 0.000 1.024 448 N CA 0.713 53.776 53.050 0.021 0.000 0.726 448 N CB -1.065 37.436 38.487 0.023 0.000 0.908 448 N HN 0.520 nan 8.380 nan 0.000 0.542 449 R N 0.671 121.180 120.500 0.015 0.000 2.664 449 R HA 0.382 4.696 4.340 -0.043 0.000 0.286 449 R C 0.156 176.460 176.300 0.007 0.000 0.967 449 R CA -0.628 55.478 56.100 0.010 0.000 0.933 449 R CB 1.381 31.689 30.300 0.015 0.000 1.146 449 R HN 0.069 nan 8.270 nan 0.000 0.468 450 D N 1.753 122.155 120.400 0.003 0.000 2.283 450 D HA 0.156 4.771 4.640 -0.043 0.000 0.248 450 D C 0.038 176.344 176.300 0.010 0.000 1.072 450 D CA -0.223 53.779 54.000 0.003 0.000 0.929 450 D CB 1.404 42.204 40.800 -0.001 0.000 1.182 450 D HN 0.016 nan 8.370 nan 0.000 0.433 451 K N 1.066 121.474 120.400 0.014 0.000 2.401 451 K HA 0.304 4.598 4.320 -0.043 0.000 0.278 451 K C -0.123 176.504 176.600 0.044 0.000 1.018 451 K CA 0.070 56.375 56.287 0.030 0.000 0.981 451 K CB 0.781 33.293 32.500 0.020 0.000 0.933 451 K HN 0.297 nan 8.250 nan 0.000 0.477 452 I N 5.783 126.409 120.570 0.093 0.000 2.410 452 I HA 0.220 4.364 4.170 -0.043 0.000 0.286 452 I C -1.979 174.282 176.117 0.241 0.000 1.009 452 I CA -2.519 58.843 61.300 0.103 0.000 1.111 452 I CB 1.840 39.813 38.000 -0.046 0.000 1.262 452 I HN 0.424 nan 8.210 nan 0.000 0.443 453 P HA 0.166 nan 4.420 nan 0.000 0.270 453 P C -0.539 176.890 177.300 0.214 0.000 1.223 453 P CA 0.007 63.194 63.100 0.144 0.000 0.785 453 P CB 1.108 32.865 31.700 0.096 0.000 0.923 454 I N 2.337 122.984 120.570 0.129 0.000 2.325 454 I HA 0.065 4.209 4.170 -0.043 0.000 0.291 454 I C 1.622 177.834 176.117 0.158 0.000 1.019 454 I CA -0.414 60.964 61.300 0.130 0.000 1.302 454 I CB 0.617 38.620 38.000 0.005 0.000 1.401 454 I HN 0.412 nan 8.210 nan 0.000 0.485 455 Y N 6.114 126.467 120.300 0.088 0.000 2.243 455 Y HA 0.069 4.593 4.550 -0.043 0.000 0.293 455 Y C 1.078 177.001 175.900 0.039 0.000 1.124 455 Y CA 0.836 58.968 58.100 0.054 0.000 1.159 455 Y CB 0.459 38.948 38.460 0.049 0.000 1.008 455 Y HN 0.609 nan 8.280 nan 0.000 0.527 456 S N -1.262 114.397 115.700 -0.068 0.000 2.656 456 S HA 0.366 4.810 4.470 -0.043 0.000 0.265 456 S C -2.095 172.529 174.600 0.040 0.000 1.132 456 S CA -0.348 57.738 58.200 -0.190 0.000 0.819 456 S CB 0.594 63.535 63.200 -0.431 0.000 1.119 456 S HN 0.616 nan 8.310 nan 0.000 0.476 457 H N -0.563 118.489 119.070 -0.030 0.000 3.046 457 H HA 0.546 5.076 4.556 -0.044 0.000 0.361 457 H C -0.728 174.605 175.328 0.008 0.000 1.235 457 H CA -0.333 55.718 56.048 0.006 0.000 1.146 457 H CB 0.701 30.460 29.762 -0.005 0.000 1.859 457 H HN 0.751 nan 8.280 nan 0.000 0.548 458 T N 0.128 114.765 114.554 0.139 0.000 2.868 458 T HA 0.221 4.545 4.350 -0.043 0.000 0.292 458 T C 0.191 174.998 174.700 0.179 0.000 1.028 458 T CA -0.807 61.345 62.100 0.088 0.000 1.059 458 T CB 1.439 70.364 68.868 0.095 0.000 0.991 458 T HN 0.512 nan 8.240 nan 0.000 0.531 459 E N 1.025 121.285 120.200 0.099 0.000 2.242 459 E HA 0.342 4.667 4.350 -0.043 0.000 0.275 459 E C 0.281 176.939 176.600 0.098 0.000 1.002 459 E CA -0.602 55.866 56.400 0.113 0.000 0.841 459 E CB 1.348 31.082 29.700 0.056 0.000 1.109 459 E HN 0.548 nan 8.360 nan 0.000 0.394 460 R N 1.423 121.972 120.500 0.081 0.000 2.738 460 R HA 0.038 4.353 4.340 -0.043 0.000 0.268 460 R C 0.308 176.665 176.300 0.094 0.000 1.062 460 R CA -0.334 55.814 56.100 0.080 0.000 1.158 460 R CB 0.291 30.616 30.300 0.042 0.000 1.046 460 R HN 0.518 nan 8.270 nan 0.000 0.493 461 D N 1.517 122.002 120.400 0.141 0.000 2.357 461 D HA 0.028 4.643 4.640 -0.043 0.000 0.242 461 D C -0.572 175.776 176.300 0.081 0.000 1.153 461 D CA -0.164 53.906 54.000 0.116 0.000 0.918 461 D CB 0.648 41.533 40.800 0.143 0.000 1.181 461 D HN 0.183 nan 8.370 nan 0.000 0.435 462 K N 0.464 120.899 120.400 0.058 0.000 2.270 462 K HA 0.215 4.510 4.320 -0.043 0.000 0.276 462 K C 0.110 176.742 176.600 0.053 0.000 1.023 462 K CA -0.335 55.982 56.287 0.050 0.000 0.955 462 K CB 0.909 33.434 32.500 0.042 0.000 0.975 462 K HN 0.236 nan 8.250 nan 0.000 0.471 463 K N 4.366 124.812 120.400 0.076 0.000 2.521 463 K HA 0.245 4.540 4.320 -0.043 0.000 0.248 463 K C -2.267 174.386 176.600 0.088 0.000 0.978 463 K CA -1.655 54.681 56.287 0.081 0.000 0.947 463 K CB 1.346 33.922 32.500 0.127 0.000 1.165 463 K HN 0.558 nan 8.250 nan 0.000 0.445 464 P HA 0.276 nan 4.420 nan 0.000 0.270 464 P C 0.081 177.408 177.300 0.045 0.000 1.223 464 P CA 0.096 63.227 63.100 0.052 0.000 0.785 464 P CB 0.990 32.708 31.700 0.030 0.000 0.923 465 G N -0.266 108.563 108.800 0.050 0.000 2.317 465 G HA2 0.148 4.082 3.960 -0.043 0.000 0.445 465 G HA3 0.148 4.082 3.960 -0.043 0.000 0.445 465 G C -1.406 173.526 174.900 0.053 0.000 1.486 465 G CA -0.951 44.169 45.100 0.034 0.000 0.991 465 G HN 0.803 nan 8.290 nan 0.000 0.660 466 R N 0.121 120.653 120.500 0.053 0.000 2.500 466 R HA 0.480 4.795 4.340 -0.043 0.000 0.277 466 R C -0.553 175.790 176.300 0.072 0.000 1.026 466 R CA -0.753 55.404 56.100 0.095 0.000 1.058 466 R CB 0.572 30.925 30.300 0.088 0.000 1.078 466 R HN 0.622 nan 8.270 nan 0.000 0.509 467 H N 2.014 121.133 119.070 0.082 0.000 2.872 467 H HA 0.143 4.675 4.556 -0.040 0.000 0.273 467 H C 0.132 175.537 175.328 0.128 0.000 1.205 467 H CA 0.030 56.132 56.048 0.089 0.000 1.342 467 H CB 0.950 30.761 29.762 0.083 0.000 1.469 467 H HN 0.769 nan 8.280 nan 0.000 0.487 468 G N 2.804 111.694 108.800 0.151 0.000 2.562 468 G HA2 0.406 4.340 3.960 -0.043 0.000 0.275 468 G HA3 0.406 4.340 3.960 -0.043 0.000 0.275 468 G C -0.751 174.119 174.900 -0.049 0.000 1.196 468 G CA -0.295 44.768 45.100 -0.062 0.000 0.908 468 G HN 0.536 nan 8.290 nan 0.000 0.524 469 F N -1.919 117.702 119.950 -0.548 0.000 2.741 469 F HA 0.686 5.188 4.527 -0.042 0.000 0.311 469 F C -1.458 174.085 175.800 -0.429 0.000 1.149 469 F CA -1.648 56.137 58.000 -0.359 0.000 0.930 469 F CB 1.248 40.133 39.000 -0.191 0.000 1.312 469 F HN 0.378 nan 8.300 nan 0.000 0.450 470 I N 2.691 123.252 120.570 -0.016 0.000 2.410 470 I HA 0.301 4.445 4.170 -0.043 0.000 0.286 470 I C -1.011 175.148 176.117 0.070 0.000 1.009 470 I CA -0.575 60.693 61.300 -0.055 0.000 1.111 470 I CB 1.659 39.633 38.000 -0.042 0.000 1.262 470 I HN 0.622 nan 8.210 nan 0.000 0.443 471 N N 7.576 126.344 118.700 0.114 0.000 2.621 471 N HA 0.364 5.078 4.740 -0.043 0.000 0.237 471 N C 0.776 176.276 175.510 -0.016 0.000 0.997 471 N CA -0.235 52.851 53.050 0.060 0.000 0.918 471 N CB 1.082 39.654 38.487 0.141 0.000 1.122 471 N HN 0.588 nan 8.380 nan 0.000 0.510 472 I N 1.411 121.903 120.570 -0.130 0.000 2.163 472 I HA -0.266 3.878 4.170 -0.043 0.000 0.243 472 I C 2.254 178.360 176.117 -0.018 0.000 1.085 472 I CA 1.092 62.298 61.300 -0.157 0.000 1.347 472 I CB -0.036 37.651 38.000 -0.522 0.000 1.044 472 I HN 0.611 nan 8.210 nan 0.000 0.408 473 E N 1.438 121.605 120.200 -0.055 0.000 2.070 473 E HA -0.284 4.041 4.350 -0.043 0.000 0.197 473 E C 1.741 178.367 176.600 0.043 0.000 1.004 473 E CA 1.639 58.042 56.400 0.005 0.000 0.805 473 E CB 0.108 29.790 29.700 -0.030 0.000 0.744 473 E HN 0.211 nan 8.360 nan 0.000 0.451 474 K N 0.675 121.095 120.400 0.033 0.000 2.444 474 K HA 0.001 4.295 4.320 -0.043 0.000 0.193 474 K C -0.456 176.181 176.600 0.061 0.000 1.024 474 K CA 0.574 56.890 56.287 0.048 0.000 1.077 474 K CB 0.279 32.810 32.500 0.051 0.000 0.833 474 K HN 0.172 nan 8.250 nan 0.000 0.517 475 D N 0.327 120.772 120.400 0.076 0.000 2.723 475 D HA -0.223 4.392 4.640 -0.043 0.000 0.236 475 D C -0.539 175.794 176.300 0.056 0.000 1.138 475 D CA 0.864 54.913 54.000 0.082 0.000 0.676 475 D CB -1.452 39.387 40.800 0.065 0.000 1.069 475 D HN 0.284 nan 8.370 nan 0.000 0.430 476 I N 0.413 121.010 120.570 0.045 0.000 2.509 476 I HA 0.497 4.641 4.170 -0.043 0.000 0.293 476 I C 0.353 176.400 176.117 -0.117 0.000 1.020 476 I CA -0.822 60.476 61.300 -0.003 0.000 1.088 476 I CB 2.085 40.133 38.000 0.081 0.000 1.267 476 I HN -0.151 nan 8.210 nan 0.000 0.430 477 I N 6.296 126.730 120.570 -0.227 0.000 2.512 477 I HA 0.441 4.586 4.170 -0.043 0.000 0.287 477 I C -1.183 174.609 176.117 -0.541 0.000 1.069 477 I CA -0.692 60.381 61.300 -0.378 0.000 1.056 477 I CB 2.300 40.220 38.000 -0.133 0.000 1.229 477 I HN 0.147 nan 8.210 nan 0.000 0.429 478 V N 6.809 126.125 119.914 -0.997 0.000 2.569 478 V HA 0.550 4.645 4.120 -0.043 0.000 0.301 478 V C -0.795 174.726 176.094 -0.955 0.000 1.044 478 V CA -0.516 61.288 62.300 -0.827 0.000 0.874 478 V CB 1.893 33.182 31.823 -0.890 0.000 1.002 478 V HN 0.497 nan 8.190 nan 0.000 0.424 479 F N 0.000 119.835 119.950 -0.192 0.000 2.286 479 F HA 0.000 4.502 4.527 -0.042 0.000 0.279 479 F CA 0.000 57.926 58.000 -0.123 0.000 1.383 479 F CB 0.000 38.936 39.000 -0.106 0.000 1.145 479 F HN 0.000 nan 8.300 nan 0.000 0.574