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 1sd0_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDQATLDKLE AGFKKLQEAS DCKSLLKKHL TKDVFDSIKN KKTGMGATLL DATA SEQUENCE DVIQSGVENL DSGVGIYAPD AESYRTFGPL FDPIIDDYHG GFKLTDKHPP DATA SEQUENCE KQWGDINTLV GLDPAGQFII STRVRCGRSL QGYPFNPCLT AEQYKEMEEK DATA SEQUENCE VSSTLSSMED ELKGTYYPLT GMSKATQQQL IDDHFLFKEG DRFLQTANAC DATA SEQUENCE RYWPTGRGIF HNDAKTFLVW VNEEDHLRII SMQKGGDLKT VYKRLVTAVD DATA SEQUENCE NIESKLPFSH DDRFGFLTFA PTNLGTTMRA SVHIQLPKLA KDRKVLEDIA DATA SEQUENCE SKFNLQVRGT RGEHTESEGG VYDISNKRRL GLTEYQAVRE MQDGILEMIR DATA SEQUENCE MEKAAA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.113 176.094 0.031 0.000 1.182 2 V CA 0.000 62.325 62.300 0.041 0.000 1.235 2 V CB 0.000 31.848 31.823 0.042 0.000 1.184 3 D N 3.033 123.454 120.400 0.035 0.000 2.181 3 D HA 0.224 4.862 4.640 -0.002 0.000 0.262 3 D C 0.983 177.300 176.300 0.028 0.000 1.222 3 D CA 0.269 54.287 54.000 0.030 0.000 0.993 3 D CB 0.509 41.329 40.800 0.032 0.000 1.160 3 D HN 0.492 nan 8.370 nan 0.000 0.528 4 Q N -1.386 118.431 119.800 0.028 0.000 2.387 4 Q HA 0.276 4.614 4.340 -0.002 0.000 0.212 4 Q C 1.877 177.897 176.000 0.035 0.000 0.925 4 Q CA 1.304 57.124 55.803 0.028 0.000 0.901 4 Q CB -0.575 28.178 28.738 0.025 0.000 1.020 4 Q HN 0.529 nan 8.270 nan 0.000 0.545 5 A N -0.150 122.691 122.820 0.034 0.000 1.986 5 A HA -0.199 4.119 4.320 -0.002 0.000 0.220 5 A C 2.168 179.778 177.584 0.044 0.000 1.171 5 A CA 2.141 54.200 52.037 0.036 0.000 0.640 5 A CB -1.057 17.962 19.000 0.032 0.000 0.811 5 A HN 0.484 nan 8.150 nan 0.000 0.451 6 T N 0.430 115.012 114.554 0.047 0.000 2.701 6 T HA -0.070 4.279 4.350 -0.002 0.000 0.263 6 T C 1.805 176.546 174.700 0.069 0.000 1.040 6 T CA 1.450 63.584 62.100 0.056 0.000 1.147 6 T CB -0.423 68.479 68.868 0.057 0.000 0.865 6 T HN 0.386 nan 8.240 nan 0.000 0.426 7 L N 1.146 122.405 121.223 0.059 0.000 2.127 7 L HA -0.150 4.188 4.340 -0.002 0.000 0.211 7 L C 2.444 179.372 176.870 0.097 0.000 1.089 7 L CA 1.088 55.967 54.840 0.066 0.000 0.757 7 L CB -0.669 41.411 42.059 0.034 0.000 0.899 7 L HN 0.237 nan 8.230 nan 0.000 0.434 8 D N 0.337 120.783 120.400 0.077 0.000 2.117 8 D HA -0.160 4.478 4.640 -0.002 0.000 0.197 8 D C 2.157 178.511 176.300 0.090 0.000 0.987 8 D CA 1.265 55.311 54.000 0.077 0.000 0.829 8 D CB 0.002 40.835 40.800 0.054 0.000 0.961 8 D HN 0.348 nan 8.370 nan 0.000 0.460 9 K N 0.194 120.644 120.400 0.084 0.000 2.155 9 K HA 0.040 4.359 4.320 -0.002 0.000 0.203 9 K C 2.319 178.991 176.600 0.120 0.000 1.052 9 K CA 0.217 56.553 56.287 0.081 0.000 0.948 9 K CB 0.151 32.688 32.500 0.061 0.000 0.728 9 K HN 0.107 nan 8.250 nan 0.000 0.448 10 L N 1.004 122.331 121.223 0.174 0.000 2.023 10 L HA -0.153 4.185 4.340 -0.002 0.000 0.205 10 L C 2.330 179.445 176.870 0.410 0.000 1.073 10 L CA 1.061 56.082 54.840 0.302 0.000 0.745 10 L CB -0.303 41.955 42.059 0.332 0.000 0.900 10 L HN 0.149 nan 8.230 nan 0.000 0.435 11 E N 0.304 120.753 120.200 0.415 0.000 2.118 11 E HA -0.229 4.120 4.350 -0.002 0.000 0.195 11 E C 2.177 178.895 176.600 0.198 0.000 0.992 11 E CA 1.462 58.094 56.400 0.388 0.000 0.804 11 E CB -0.189 29.677 29.700 0.277 0.000 0.741 11 E HN 0.477 nan 8.360 nan 0.000 0.458 12 A N 0.784 123.685 122.820 0.135 0.000 1.929 12 A HA 0.008 4.327 4.320 -0.002 0.000 0.216 12 A C 2.445 180.044 177.584 0.026 0.000 1.176 12 A CA 1.616 53.691 52.037 0.064 0.000 0.628 12 A CB -0.743 18.288 19.000 0.052 0.000 0.816 12 A HN 0.324 nan 8.150 nan 0.000 0.444 13 G N -1.197 107.632 108.800 0.050 0.000 2.394 13 G HA2 -0.147 3.811 3.960 -0.002 0.000 0.215 13 G HA3 -0.147 3.811 3.960 -0.002 0.000 0.215 13 G C 1.426 176.295 174.900 -0.051 0.000 1.165 13 G CA 1.034 46.140 45.100 0.011 0.000 0.784 13 G HN 0.452 nan 8.290 nan 0.000 0.535 14 F N 1.776 121.554 119.950 -0.287 0.000 2.126 14 F HA -0.039 4.486 4.527 -0.002 0.000 0.299 14 F C 2.498 178.120 175.800 -0.296 0.000 1.096 14 F CA 2.018 59.714 58.000 -0.507 0.000 1.255 14 F CB -0.171 38.091 39.000 -1.230 0.000 0.997 14 F HN 0.152 nan 8.300 nan 0.000 0.479 15 K N 0.629 120.833 120.400 -0.326 0.000 2.097 15 K HA -0.255 4.064 4.320 -0.002 0.000 0.206 15 K C 2.361 178.790 176.600 -0.284 0.000 1.049 15 K CA 1.651 57.739 56.287 -0.332 0.000 0.933 15 K CB -0.318 32.111 32.500 -0.118 0.000 0.717 15 K HN 0.305 nan 8.250 nan 0.000 0.442 16 K N 0.771 121.055 120.400 -0.194 0.000 2.097 16 K HA -0.114 4.205 4.320 -0.002 0.000 0.206 16 K C 2.015 178.512 176.600 -0.171 0.000 1.049 16 K CA 1.166 57.367 56.287 -0.143 0.000 0.933 16 K CB -0.045 32.401 32.500 -0.090 0.000 0.717 16 K HN 0.187 nan 8.250 nan 0.000 0.442 17 L N 0.793 121.878 121.223 -0.229 0.000 2.275 17 L HA -0.179 4.159 4.340 -0.002 0.000 0.215 17 L C 2.431 179.153 176.870 -0.246 0.000 1.119 17 L CA 0.630 55.343 54.840 -0.212 0.000 0.790 17 L CB -0.263 41.670 42.059 -0.209 0.000 0.919 17 L HN 0.247 nan 8.230 nan 0.000 0.443 18 Q N 0.240 119.834 119.800 -0.343 0.000 2.062 18 Q HA -0.104 4.235 4.340 -0.002 0.000 0.196 18 Q C 1.448 177.339 176.000 -0.182 0.000 0.967 18 Q CA 1.060 56.686 55.803 -0.295 0.000 0.832 18 Q CB -0.269 28.237 28.738 -0.387 0.000 0.899 18 Q HN 0.539 nan 8.270 nan 0.000 0.442 19 E N 0.818 120.920 120.200 -0.164 0.000 2.382 19 E HA 0.172 4.521 4.350 -0.002 0.000 0.190 19 E C -0.243 176.304 176.600 -0.088 0.000 1.125 19 E CA 0.022 56.356 56.400 -0.110 0.000 0.929 19 E CB 0.083 29.726 29.700 -0.096 0.000 1.053 19 E HN 0.151 nan 8.360 nan 0.000 0.475 20 A N 0.699 123.463 122.820 -0.094 0.000 3.165 20 A HA 0.250 4.569 4.320 -0.002 0.000 0.331 20 A C 1.068 178.615 177.584 -0.062 0.000 1.034 20 A CA -0.518 51.477 52.037 -0.070 0.000 0.906 20 A CB 0.332 19.290 19.000 -0.070 0.000 1.054 20 A HN 0.053 nan 8.150 nan 0.000 0.484 21 S N 0.538 116.205 115.700 -0.055 0.000 2.407 21 S HA -0.160 4.308 4.470 -0.002 0.000 0.235 21 S C 1.026 175.604 174.600 -0.037 0.000 1.036 21 S CA 1.828 59.999 58.200 -0.047 0.000 1.013 21 S CB -0.113 63.064 63.200 -0.039 0.000 0.820 21 S HN 0.743 nan 8.310 nan 0.000 0.476 22 D N -0.026 120.355 120.400 -0.031 0.000 2.328 22 D HA 0.122 4.761 4.640 -0.002 0.000 0.221 22 D C 0.206 176.495 176.300 -0.017 0.000 1.072 22 D CA 0.061 54.049 54.000 -0.021 0.000 0.850 22 D CB -0.061 40.730 40.800 -0.015 0.000 0.922 22 D HN 0.295 nan 8.370 nan 0.000 0.516 23 C N 1.652 120.936 119.300 -0.026 0.000 2.576 23 C HA 0.181 4.639 4.460 -0.002 0.000 0.401 23 C C 1.225 176.203 174.990 -0.020 0.000 1.314 23 C CA -0.251 58.755 59.018 -0.021 0.000 1.855 23 C CB -0.547 27.172 27.740 -0.034 0.000 2.537 23 C HN 0.152 nan 8.230 nan 0.000 0.578 24 K N 3.684 124.080 120.400 -0.006 0.000 2.478 24 K HA 0.117 4.436 4.320 -0.002 0.000 0.205 24 K C 0.619 177.219 176.600 -0.000 0.000 1.033 24 K CA -0.042 56.240 56.287 -0.007 0.000 1.091 24 K CB 0.394 32.894 32.500 0.000 0.000 0.844 24 K HN 0.770 nan 8.250 nan 0.000 0.507 25 S N 0.051 115.752 115.700 0.002 0.000 2.576 25 S HA 0.156 4.625 4.470 -0.002 0.000 0.276 25 S C 1.274 175.878 174.600 0.008 0.000 1.339 25 S CA -0.592 57.612 58.200 0.007 0.000 1.039 25 S CB 0.765 63.969 63.200 0.007 0.000 0.902 25 S HN 0.202 nan 8.310 nan 0.000 0.516 26 L N 1.385 122.626 121.223 0.029 0.000 2.265 26 L HA -0.091 4.247 4.340 -0.002 0.000 0.215 26 L C 2.339 179.268 176.870 0.099 0.000 1.117 26 L CA 0.657 55.556 54.840 0.099 0.000 0.782 26 L CB -0.720 41.419 42.059 0.134 0.000 0.914 26 L HN 0.727 nan 8.230 nan 0.000 0.441 27 L N 0.575 121.812 121.223 0.023 0.000 1.976 27 L HA -0.247 4.091 4.340 -0.002 0.000 0.209 27 L C 2.574 179.463 176.870 0.031 0.000 1.071 27 L CA 1.983 56.828 54.840 0.009 0.000 0.746 27 L CB -0.670 41.374 42.059 -0.025 0.000 0.890 27 L HN 0.134 nan 8.230 nan 0.000 0.432 28 K N -0.303 120.098 120.400 0.001 0.000 2.057 28 K HA -0.263 4.056 4.320 -0.002 0.000 0.207 28 K C 2.315 178.898 176.600 -0.029 0.000 1.049 28 K CA 1.800 58.075 56.287 -0.019 0.000 0.931 28 K CB -0.234 32.237 32.500 -0.048 0.000 0.714 28 K HN 0.369 nan 8.250 nan 0.000 0.440 29 K N -0.727 119.632 120.400 -0.068 0.000 2.362 29 K HA -0.151 4.167 4.320 -0.002 0.000 0.200 29 K C 0.984 177.380 176.600 -0.339 0.000 1.046 29 K CA 1.244 57.410 56.287 -0.203 0.000 0.952 29 K CB 0.117 32.461 32.500 -0.260 0.000 0.753 29 K HN 0.364 nan 8.250 nan 0.000 0.466 30 H N -1.231 117.859 119.070 0.034 0.000 3.241 30 H HA 0.069 4.624 4.556 -0.002 0.000 0.260 30 H C -0.398 174.970 175.328 0.067 0.000 1.084 30 H CA -0.216 55.860 56.048 0.047 0.000 1.203 30 H CB 0.661 30.446 29.762 0.037 0.000 1.524 30 H HN 0.038 nan 8.280 nan 0.000 0.521 31 L N 4.218 125.545 121.223 0.174 0.000 2.399 31 L HA 0.146 4.485 4.340 -0.002 0.000 0.257 31 L C 0.743 177.757 176.870 0.240 0.000 1.236 31 L CA -0.210 54.740 54.840 0.184 0.000 1.144 31 L CB -0.522 41.642 42.059 0.176 0.000 1.379 31 L HN 0.078 nan 8.230 nan 0.000 0.414 32 T N -1.268 113.399 114.554 0.189 0.000 2.788 32 T HA 0.124 4.472 4.350 -0.002 0.000 0.287 32 T C 1.112 175.891 174.700 0.131 0.000 1.007 32 T CA -0.423 61.793 62.100 0.193 0.000 1.005 32 T CB 0.892 69.840 68.868 0.133 0.000 1.012 32 T HN 0.518 nan 8.240 nan 0.000 0.530 33 K N -0.126 120.363 120.400 0.149 0.000 2.280 33 K HA -0.159 4.160 4.320 -0.002 0.000 0.202 33 K C 1.786 178.394 176.600 0.014 0.000 1.047 33 K CA 1.241 57.517 56.287 -0.019 0.000 0.942 33 K CB -0.146 32.437 32.500 0.139 0.000 0.739 33 K HN 0.737 nan 8.250 nan 0.000 0.457 34 D N -0.141 120.291 120.400 0.054 0.000 2.149 34 D HA -0.102 4.537 4.640 -0.002 0.000 0.201 34 D C 1.685 178.009 176.300 0.039 0.000 0.972 34 D CA 0.881 54.907 54.000 0.043 0.000 0.835 34 D CB 0.346 41.178 40.800 0.054 0.000 0.966 34 D HN 0.042 nan 8.370 nan 0.000 0.476 35 V N 0.819 120.773 119.914 0.066 0.000 2.346 35 V HA -0.142 3.976 4.120 -0.002 0.000 0.244 35 V C 2.270 178.408 176.094 0.074 0.000 1.037 35 V CA 1.045 63.394 62.300 0.080 0.000 1.029 35 V CB -0.741 31.151 31.823 0.116 0.000 0.663 35 V HN 0.126 nan 8.190 nan 0.000 0.454 36 F N 2.072 121.933 119.950 -0.149 0.000 2.011 36 F HA -0.262 4.264 4.527 -0.002 0.000 0.296 36 F C 2.342 178.045 175.800 -0.163 0.000 1.144 36 F CA 2.285 60.139 58.000 -0.243 0.000 1.185 36 F CB -0.755 37.837 39.000 -0.681 0.000 0.961 36 F HN 0.227 nan 8.300 nan 0.000 0.485 37 D N -0.175 120.044 120.400 -0.301 0.000 2.182 37 D HA -0.171 4.468 4.640 -0.002 0.000 0.201 37 D C 2.459 178.636 176.300 -0.205 0.000 0.986 37 D CA 1.687 55.489 54.000 -0.330 0.000 0.847 37 D CB -0.552 40.161 40.800 -0.145 0.000 0.942 37 D HN 0.462 nan 8.370 nan 0.000 0.467 38 S N 0.614 116.248 115.700 -0.110 0.000 2.447 38 S HA -0.119 4.350 4.470 -0.002 0.000 0.233 38 S C 1.787 176.353 174.600 -0.057 0.000 1.006 38 S CA 0.762 58.927 58.200 -0.058 0.000 0.957 38 S CB -0.113 63.081 63.200 -0.011 0.000 0.773 38 S HN 0.406 nan 8.310 nan 0.000 0.507 39 I N -0.591 119.944 120.570 -0.060 0.000 4.557 39 I HA 0.307 4.476 4.170 -0.002 0.000 0.333 39 I C 1.367 177.493 176.117 0.015 0.000 1.332 39 I CA 0.319 61.611 61.300 -0.013 0.000 1.240 39 I CB -0.653 37.405 38.000 0.097 0.000 1.312 39 I HN 0.303 nan 8.210 nan 0.000 0.457 40 K N 1.493 121.815 120.400 -0.131 0.000 2.442 40 K HA -0.060 4.259 4.320 -0.002 0.000 0.199 40 K C 0.357 176.914 176.600 -0.071 0.000 1.044 40 K CA 1.937 58.123 56.287 -0.168 0.000 0.941 40 K CB -0.674 31.436 32.500 -0.652 0.000 0.759 40 K HN 0.346 nan 8.250 nan 0.000 0.472 41 N N 0.370 119.029 118.700 -0.068 0.000 2.230 41 N HA 0.086 4.825 4.740 -0.002 0.000 0.202 41 N C -0.888 174.613 175.510 -0.015 0.000 1.119 41 N CA -0.099 52.928 53.050 -0.039 0.000 0.851 41 N CB 0.664 39.114 38.487 -0.062 0.000 0.990 41 N HN 0.150 nan 8.380 nan 0.000 0.497 42 K N 0.648 121.042 120.400 -0.010 0.000 2.098 42 K HA 0.378 4.696 4.320 -0.002 0.000 0.261 42 K C -0.287 176.318 176.600 0.008 0.000 0.987 42 K CA -0.419 55.815 56.287 -0.089 0.000 0.916 42 K CB 1.571 33.880 32.500 -0.317 0.000 1.039 42 K HN -0.108 nan 8.250 nan 0.000 0.455 43 K N 0.748 121.136 120.400 -0.019 0.000 2.508 43 K HA 0.260 4.579 4.320 -0.002 0.000 0.260 43 K C -0.989 175.634 176.600 0.039 0.000 0.949 43 K CA -0.585 55.753 56.287 0.085 0.000 0.834 43 K CB 1.937 34.484 32.500 0.079 0.000 1.365 43 K HN 0.778 nan 8.250 nan 0.000 0.437 44 T N -1.174 113.446 114.554 0.109 0.000 2.936 44 T HA 0.322 4.670 4.350 -0.002 0.000 0.282 44 T C 1.310 176.051 174.700 0.068 0.000 1.003 44 T CA -0.251 61.900 62.100 0.085 0.000 1.005 44 T CB 1.406 70.363 68.868 0.148 0.000 1.097 44 T HN 0.651 nan 8.240 nan 0.000 0.532 45 G N 0.113 108.944 108.800 0.051 0.000 2.516 45 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.221 45 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.221 45 G C 1.125 176.052 174.900 0.045 0.000 1.107 45 G CA 0.529 45.652 45.100 0.039 0.000 0.747 45 G HN 0.730 nan 8.290 nan 0.000 0.567 46 M N -0.097 119.540 119.600 0.063 0.000 2.383 46 M HA 0.271 4.750 4.480 -0.002 0.000 0.247 46 M C 1.556 177.904 176.300 0.080 0.000 1.117 46 M CA 0.513 55.851 55.300 0.064 0.000 0.995 46 M CB 0.846 33.486 32.600 0.068 0.000 1.480 46 M HN 0.295 nan 8.290 nan 0.000 0.485 47 G N 1.400 110.252 108.800 0.088 0.000 2.137 47 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.237 47 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.237 47 G C 0.066 175.041 174.900 0.126 0.000 1.002 47 G CA 0.114 45.271 45.100 0.095 0.000 0.702 47 G HN 0.656 nan 8.290 nan 0.000 0.515 48 A N 0.303 123.221 122.820 0.164 0.000 2.366 48 A HA 0.831 5.150 4.320 -0.002 0.000 0.272 48 A C 0.815 178.568 177.584 0.282 0.000 1.135 48 A CA 1.048 53.203 52.037 0.197 0.000 0.804 48 A CB 0.555 19.690 19.000 0.225 0.000 1.064 48 A HN 1.773 nan 8.150 nan 0.000 0.499 49 T N -0.204 114.472 114.554 0.203 0.000 2.905 49 T HA 0.434 4.782 4.350 -0.002 0.000 0.283 49 T C 0.845 175.519 174.700 -0.043 0.000 1.031 49 T CA -0.375 61.882 62.100 0.262 0.000 1.002 49 T CB 0.570 69.535 68.868 0.161 0.000 1.200 49 T HN 0.665 nan 8.240 nan 0.000 0.560 50 L N 0.328 121.540 121.223 -0.018 0.000 2.265 50 L HA 0.138 4.477 4.340 -0.002 0.000 0.215 50 L C 1.996 178.767 176.870 -0.166 0.000 1.117 50 L CA 1.426 56.071 54.840 -0.326 0.000 0.782 50 L CB -1.239 40.850 42.059 0.050 0.000 0.914 50 L HN 0.741 nan 8.230 nan 0.000 0.441 51 L N -0.693 120.510 121.223 -0.034 0.000 2.109 51 L HA -0.128 4.211 4.340 -0.002 0.000 0.207 51 L C 1.950 178.810 176.870 -0.017 0.000 1.086 51 L CA 1.711 56.555 54.840 0.007 0.000 0.760 51 L CB -0.859 41.227 42.059 0.046 0.000 0.910 51 L HN 0.303 nan 8.230 nan 0.000 0.437 52 D N -1.028 119.356 120.400 -0.027 0.000 2.310 52 D HA -0.107 4.532 4.640 -0.002 0.000 0.212 52 D C 2.126 178.415 176.300 -0.018 0.000 0.965 52 D CA 1.155 55.158 54.000 0.006 0.000 0.879 52 D CB 0.334 41.161 40.800 0.045 0.000 0.921 52 D HN 0.326 nan 8.370 nan 0.000 0.510 53 V N 0.985 120.817 119.914 -0.137 0.000 2.492 53 V HA -0.105 4.014 4.120 -0.002 0.000 0.241 53 V C 2.118 178.142 176.094 -0.118 0.000 1.041 53 V CA 0.861 63.060 62.300 -0.167 0.000 1.057 53 V CB -0.047 31.524 31.823 -0.422 0.000 0.711 53 V HN 0.136 nan 8.190 nan 0.000 0.468 54 I N -1.613 118.892 120.570 -0.109 0.000 3.860 54 I HA 0.138 4.307 4.170 -0.002 0.000 0.319 54 I C 2.041 178.161 176.117 0.004 0.000 1.279 54 I CA 0.879 62.145 61.300 -0.057 0.000 1.220 54 I CB -0.710 37.265 38.000 -0.042 0.000 1.027 54 I HN 0.196 nan 8.210 nan 0.000 0.428 55 Q N 1.292 121.102 119.800 0.016 0.000 2.133 55 Q HA -0.284 4.055 4.340 -0.002 0.000 0.208 55 Q C 2.339 178.361 176.000 0.038 0.000 0.991 55 Q CA 2.547 58.366 55.803 0.027 0.000 0.867 55 Q CB -0.125 28.627 28.738 0.024 0.000 0.911 55 Q HN 0.656 nan 8.270 nan 0.000 0.417 56 S N -1.086 114.662 115.700 0.080 0.000 2.368 56 S HA -0.099 4.369 4.470 -0.002 0.000 0.225 56 S C 1.780 176.454 174.600 0.123 0.000 1.030 56 S CA 1.371 59.645 58.200 0.125 0.000 0.999 56 S CB -0.499 62.875 63.200 0.290 0.000 0.844 56 S HN 0.625 nan 8.310 nan 0.000 0.459 57 G N 0.244 109.099 108.800 0.093 0.000 2.448 57 G HA2 -0.034 3.924 3.960 -0.002 0.000 0.218 57 G HA3 -0.034 3.924 3.960 -0.002 0.000 0.218 57 G C 1.406 176.325 174.900 0.031 0.000 1.135 57 G CA 0.831 45.969 45.100 0.063 0.000 0.784 57 G HN 0.467 nan 8.290 nan 0.000 0.543 58 V N 0.736 120.659 119.914 0.016 0.000 2.379 58 V HA -0.056 4.063 4.120 -0.002 0.000 0.245 58 V C 2.578 178.663 176.094 -0.014 0.000 1.044 58 V CA 1.576 63.874 62.300 -0.004 0.000 1.036 58 V CB -0.130 31.693 31.823 0.000 0.000 0.664 58 V HN 0.273 nan 8.190 nan 0.000 0.453 59 E N 0.261 120.452 120.200 -0.014 0.000 2.358 59 E HA 0.002 4.350 4.350 -0.002 0.000 0.195 59 E C 0.378 176.941 176.600 -0.062 0.000 1.010 59 E CA 0.346 56.722 56.400 -0.040 0.000 0.856 59 E CB -0.108 29.563 29.700 -0.049 0.000 0.795 59 E HN 0.546 nan 8.360 nan 0.000 0.504 60 N N 0.944 119.622 118.700 -0.036 0.000 2.841 60 N HA 0.164 4.903 4.740 -0.002 0.000 0.257 60 N C 0.895 176.433 175.510 0.045 0.000 1.396 60 N CA -0.031 52.994 53.050 -0.042 0.000 0.823 60 N CB 1.062 39.486 38.487 -0.105 0.000 1.162 60 N HN 0.026 nan 8.380 nan 0.000 0.503 61 L N 0.144 121.374 121.223 0.012 0.000 2.263 61 L HA -0.195 4.143 4.340 -0.002 0.000 0.216 61 L C 1.682 178.583 176.870 0.052 0.000 1.111 61 L CA 1.194 56.046 54.840 0.019 0.000 0.773 61 L CB -0.203 41.850 42.059 -0.009 0.000 0.906 61 L HN 0.339 nan 8.230 nan 0.000 0.439 62 D N -1.401 119.051 120.400 0.087 0.000 2.349 62 D HA -0.036 4.603 4.640 -0.002 0.000 0.224 62 D C 0.746 177.162 176.300 0.193 0.000 1.029 62 D CA 0.024 54.099 54.000 0.126 0.000 0.879 62 D CB -0.099 40.777 40.800 0.127 0.000 0.906 62 D HN 0.085 nan 8.370 nan 0.000 0.528 63 S N -0.380 115.450 115.700 0.217 0.000 2.584 63 S HA 0.407 4.876 4.470 -0.002 0.000 0.270 63 S C 1.480 176.112 174.600 0.054 0.000 1.346 63 S CA -0.072 58.219 58.200 0.152 0.000 1.018 63 S CB 1.534 64.830 63.200 0.160 0.000 0.899 63 S HN 0.446 nan 8.310 nan 0.000 0.542 64 G N 0.159 108.958 108.800 -0.001 0.000 2.656 64 G HA2 0.143 4.102 3.960 -0.002 0.000 0.211 64 G HA3 0.143 4.102 3.960 -0.002 0.000 0.211 64 G C 0.791 175.669 174.900 -0.035 0.000 1.137 64 G CA 0.149 45.245 45.100 -0.007 0.000 0.802 64 G HN 0.501 nan 8.290 nan 0.000 0.527 65 V N -0.559 119.294 119.914 -0.100 0.000 2.950 65 V HA 0.474 4.593 4.120 -0.002 0.000 0.231 65 V C 2.220 178.229 176.094 -0.142 0.000 1.205 65 V CA 1.205 63.415 62.300 -0.149 0.000 1.239 65 V CB -0.087 31.561 31.823 -0.292 0.000 1.050 65 V HN 0.675 nan 8.190 nan 0.000 0.498 66 G N 1.344 110.049 108.800 -0.158 0.000 2.175 66 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.244 66 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.244 66 G C 0.188 175.000 174.900 -0.147 0.000 0.982 66 G CA 0.468 45.515 45.100 -0.089 0.000 0.641 66 G HN 0.829 nan 8.290 nan 0.000 0.527 67 I N -3.638 116.728 120.570 -0.339 0.000 3.145 67 I HA 0.956 5.124 4.170 -0.002 0.000 0.313 67 I C -0.521 175.235 176.117 -0.602 0.000 1.122 67 I CA -1.953 59.137 61.300 -0.350 0.000 0.987 67 I CB 1.879 39.605 38.000 -0.456 0.000 1.236 67 I HN -0.066 nan 8.210 nan 0.000 0.453 68 Y N 1.150 121.278 120.300 -0.286 0.000 2.655 68 Y HA 0.730 5.278 4.550 -0.002 0.000 0.336 68 Y C -0.431 175.329 175.900 -0.232 0.000 1.154 68 Y CA -1.019 56.792 58.100 -0.482 0.000 1.055 68 Y CB 2.153 40.048 38.460 -0.942 0.000 1.295 68 Y HN 0.774 nan 8.280 nan 0.000 0.465 69 A N 2.099 124.751 122.820 -0.281 0.000 2.277 69 A HA 0.551 4.870 4.320 -0.002 0.000 0.318 69 A C -2.432 175.286 177.584 0.224 0.000 1.339 69 A CA -1.698 50.179 52.037 -0.267 0.000 0.875 69 A CB 0.570 18.801 19.000 -1.281 0.000 1.158 69 A HN 0.538 nan 8.150 nan 0.000 0.514 70 P HA -0.113 nan 4.420 nan 0.000 0.216 70 P C -0.059 177.551 177.300 0.518 0.000 1.150 70 P CA 1.909 65.282 63.100 0.455 0.000 0.843 70 P CB 0.118 31.980 31.700 0.271 0.000 0.787 71 D N -4.290 116.365 120.400 0.424 0.000 2.583 71 D HA 0.371 5.009 4.640 -0.002 0.000 0.248 71 D C 0.586 177.052 176.300 0.277 0.000 1.209 71 D CA -0.915 53.236 54.000 0.252 0.000 0.848 71 D CB 0.267 41.139 40.800 0.120 0.000 1.431 71 D HN -0.121 nan 8.370 nan 0.000 0.436 72 A N 0.243 123.142 122.820 0.132 0.000 1.986 72 A HA -0.245 4.074 4.320 -0.002 0.000 0.220 72 A C 1.810 179.540 177.584 0.243 0.000 1.171 72 A CA 2.161 54.374 52.037 0.293 0.000 0.640 72 A CB -0.936 18.158 19.000 0.156 0.000 0.811 72 A HN 0.764 nan 8.150 nan 0.000 0.451 73 E N -0.096 120.200 120.200 0.160 0.000 2.204 73 E HA -0.135 4.214 4.350 -0.002 0.000 0.195 73 E C 1.968 178.667 176.600 0.165 0.000 0.990 73 E CA 1.101 57.588 56.400 0.145 0.000 0.821 73 E CB -0.106 29.658 29.700 0.106 0.000 0.750 73 E HN 0.568 nan 8.360 nan 0.000 0.477 74 S N -0.166 115.643 115.700 0.182 0.000 2.383 74 S HA -0.181 4.288 4.470 -0.002 0.000 0.229 74 S C 1.460 176.134 174.600 0.122 0.000 1.030 74 S CA 1.159 59.541 58.200 0.303 0.000 1.002 74 S CB -0.445 62.872 63.200 0.196 0.000 0.829 74 S HN 0.449 nan 8.310 nan 0.000 0.467 75 Y N 1.238 121.417 120.300 -0.202 0.000 2.315 75 Y HA -0.138 4.410 4.550 -0.002 0.000 0.288 75 Y C 2.644 178.519 175.900 -0.040 0.000 1.154 75 Y CA 1.008 58.776 58.100 -0.552 0.000 1.229 75 Y CB 0.015 38.123 38.460 -0.587 0.000 0.980 75 Y HN 0.150 nan 8.280 nan 0.000 0.540 76 R N -1.837 118.810 120.500 0.245 0.000 2.191 76 R HA 0.027 4.366 4.340 -0.002 0.000 0.196 76 R C 2.125 178.505 176.300 0.133 0.000 0.991 76 R CA 1.019 57.257 56.100 0.229 0.000 1.075 76 R CB -0.377 30.043 30.300 0.198 0.000 1.040 76 R HN 0.104 nan 8.270 nan 0.000 0.526 77 T N 1.161 115.744 114.554 0.048 0.000 2.665 77 T HA -0.133 4.215 4.350 -0.002 0.000 0.268 77 T C 0.680 175.178 174.700 -0.336 0.000 1.035 77 T CA 1.485 63.453 62.100 -0.220 0.000 1.151 77 T CB -0.168 68.447 68.868 -0.421 0.000 0.862 77 T HN 0.084 nan 8.240 nan 0.000 0.438 78 F N 0.972 121.049 119.950 0.212 0.000 2.986 78 F HA 0.471 4.996 4.527 -0.002 0.000 0.297 78 F C 1.743 177.749 175.800 0.345 0.000 1.210 78 F CA -1.080 57.069 58.000 0.248 0.000 1.346 78 F CB -0.511 38.655 39.000 0.276 0.000 1.007 78 F HN 0.088 nan 8.300 nan 0.000 0.512 79 G N 1.601 110.615 108.800 0.357 0.000 2.459 79 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.217 79 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.217 79 G C -0.479 174.603 174.900 0.302 0.000 1.183 79 G CA 0.778 46.092 45.100 0.356 0.000 0.776 79 G HN 0.261 nan 8.290 nan 0.000 0.552 80 P HA -0.125 nan 4.420 nan 0.000 0.218 80 P C 1.809 179.203 177.300 0.156 0.000 1.150 80 P CA 0.800 63.995 63.100 0.159 0.000 0.841 80 P CB -0.004 31.769 31.700 0.122 0.000 0.784 81 L N -2.748 118.581 121.223 0.177 0.000 2.200 81 L HA 0.144 4.483 4.340 -0.002 0.000 0.200 81 L C 2.129 179.010 176.870 0.019 0.000 1.072 81 L CA 1.404 56.286 54.840 0.070 0.000 0.787 81 L CB -1.209 40.848 42.059 -0.004 0.000 0.957 81 L HN -0.173 nan 8.230 nan 0.000 0.459 82 F N 0.535 120.562 119.950 0.128 0.000 2.075 82 F HA -0.227 4.299 4.527 -0.002 0.000 0.297 82 F C 2.371 178.243 175.800 0.120 0.000 1.113 82 F CA 1.802 59.872 58.000 0.116 0.000 1.218 82 F CB -0.524 38.589 39.000 0.189 0.000 0.984 82 F HN 0.162 nan 8.300 nan 0.000 0.472 83 D N 0.640 121.263 120.400 0.373 0.000 2.160 83 D HA -0.210 4.429 4.640 -0.002 0.000 0.189 83 D C -0.458 175.943 176.300 0.168 0.000 1.003 83 D CA 2.240 56.417 54.000 0.295 0.000 0.846 83 D CB -2.014 38.932 40.800 0.244 0.000 0.949 83 D HN 0.247 nan 8.370 nan 0.000 0.446 84 P HA -0.037 nan 4.420 nan 0.000 0.219 84 P C 2.022 179.090 177.300 -0.387 0.000 1.150 84 P CA 0.803 63.808 63.100 -0.158 0.000 0.814 84 P CB 0.012 31.602 31.700 -0.183 0.000 0.787 85 I N -0.952 119.460 120.570 -0.263 0.000 2.286 85 I HA -0.189 3.980 4.170 -0.002 0.000 0.245 85 I C 2.329 178.462 176.117 0.027 0.000 1.104 85 I CA 0.994 62.187 61.300 -0.179 0.000 1.397 85 I CB -0.601 37.343 38.000 -0.093 0.000 1.072 85 I HN -0.177 nan 8.210 nan 0.000 0.417 86 I N 1.139 121.797 120.570 0.148 0.000 2.226 86 I HA -0.315 3.854 4.170 -0.002 0.000 0.245 86 I C 2.199 178.515 176.117 0.333 0.000 1.100 86 I CA 1.690 63.166 61.300 0.293 0.000 1.374 86 I CB -0.674 37.535 38.000 0.348 0.000 1.057 86 I HN 0.243 nan 8.210 nan 0.000 0.413 87 D N 0.078 120.636 120.400 0.263 0.000 2.097 87 D HA -0.250 4.389 4.640 -0.002 0.000 0.195 87 D C 2.036 178.441 176.300 0.174 0.000 0.989 87 D CA 1.561 55.712 54.000 0.252 0.000 0.827 87 D CB -0.136 40.763 40.800 0.165 0.000 0.966 87 D HN 0.303 nan 8.370 nan 0.000 0.456 88 D N -1.153 119.311 120.400 0.107 0.000 2.088 88 D HA -0.243 4.396 4.640 -0.002 0.000 0.191 88 D C 2.030 178.378 176.300 0.079 0.000 0.992 88 D CA 1.032 55.103 54.000 0.119 0.000 0.831 88 D CB -0.631 40.293 40.800 0.206 0.000 0.973 88 D HN 0.321 nan 8.370 nan 0.000 0.447 89 Y N 1.471 121.748 120.300 -0.038 0.000 2.053 89 Y HA -0.233 4.316 4.550 -0.002 0.000 0.277 89 Y C 2.046 177.831 175.900 -0.191 0.000 1.159 89 Y CA 2.102 60.103 58.100 -0.165 0.000 1.125 89 Y CB -0.679 37.585 38.460 -0.327 0.000 0.969 89 Y HN 0.217 nan 8.280 nan 0.000 0.492 90 H N 0.384 119.487 119.070 0.054 0.000 2.689 90 H HA 0.147 4.701 4.556 -0.002 0.000 0.290 90 H C 1.580 176.902 175.328 -0.010 0.000 1.089 90 H CA 0.647 56.688 56.048 -0.012 0.000 1.194 90 H CB -1.001 28.799 29.762 0.065 0.000 1.289 90 H HN 0.641 nan 8.280 nan 0.000 0.616 91 G N 0.521 109.327 108.800 0.010 0.000 2.249 91 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.273 91 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.273 91 G C 0.698 175.654 174.900 0.093 0.000 1.036 91 G CA 0.657 45.774 45.100 0.028 0.000 0.824 91 G HN 0.955 nan 8.290 nan 0.000 0.504 92 G N -1.840 107.049 108.800 0.147 0.000 2.826 92 G HA2 0.251 4.210 3.960 -0.002 0.000 0.623 92 G HA3 0.251 4.210 3.960 -0.002 0.000 0.623 92 G C -0.560 174.494 174.900 0.257 0.000 1.127 92 G CA 0.081 45.276 45.100 0.159 0.000 1.165 92 G HN 1.686 nan 8.290 nan 0.000 0.504 93 F N 3.841 123.846 119.950 0.092 0.000 2.676 93 F HA 0.536 5.062 4.527 -0.002 0.000 0.371 93 F C 0.736 176.581 175.800 0.075 0.000 1.141 93 F CA -1.054 57.000 58.000 0.090 0.000 1.133 93 F CB 0.785 39.865 39.000 0.134 0.000 1.376 93 F HN 0.416 nan 8.300 nan 0.000 0.491 94 K N 3.273 123.533 120.400 -0.234 0.000 2.185 94 K HA 0.082 4.400 4.320 -0.002 0.000 0.245 94 K C 0.932 177.381 176.600 -0.252 0.000 1.035 94 K CA -0.446 55.727 56.287 -0.190 0.000 0.847 94 K CB 0.417 32.811 32.500 -0.177 0.000 1.056 94 K HN 0.512 nan 8.250 nan 0.000 0.518 95 L N 0.897 122.041 121.223 -0.132 0.000 2.209 95 L HA -0.083 4.255 4.340 -0.002 0.000 0.207 95 L C 2.310 179.087 176.870 -0.155 0.000 1.094 95 L CA 1.756 56.541 54.840 -0.092 0.000 0.790 95 L CB -1.367 40.676 42.059 -0.026 0.000 0.932 95 L HN 0.873 nan 8.230 nan 0.000 0.447 96 T N -4.528 109.920 114.554 -0.176 0.000 3.067 96 T HA 0.019 4.367 4.350 -0.002 0.000 0.257 96 T C 0.622 175.173 174.700 -0.247 0.000 1.105 96 T CA -0.398 61.601 62.100 -0.169 0.000 1.104 96 T CB -0.139 68.657 68.868 -0.120 0.000 0.925 96 T HN 0.016 nan 8.240 nan 0.000 0.498 97 D N 1.948 122.100 120.400 -0.413 0.000 2.400 97 D HA 0.327 4.966 4.640 -0.002 0.000 0.238 97 D C -0.052 175.945 176.300 -0.505 0.000 1.157 97 D CA 0.504 54.154 54.000 -0.584 0.000 0.889 97 D CB 0.538 40.664 40.800 -1.123 0.000 1.199 97 D HN 0.310 nan 8.370 nan 0.000 0.436 98 K N 1.134 121.409 120.400 -0.208 0.000 2.535 98 K HA 0.141 4.459 4.320 -0.002 0.000 0.250 98 K C -0.647 176.084 176.600 0.218 0.000 0.948 98 K CA -0.733 55.577 56.287 0.039 0.000 0.796 98 K CB 2.030 34.506 32.500 -0.040 0.000 1.216 98 K HN 0.545 nan 8.250 nan 0.000 0.432 99 H N 4.775 124.011 119.070 0.276 0.000 3.038 99 H HA 0.042 4.596 4.556 -0.002 0.000 0.338 99 H C -2.087 173.276 175.328 0.058 0.000 1.041 99 H CA -0.281 55.848 56.048 0.134 0.000 1.394 99 H CB 0.787 30.519 29.762 -0.049 0.000 1.357 99 H HN 0.371 nan 8.280 nan 0.000 0.600 100 P HA 0.198 nan 4.420 nan 0.000 0.276 100 P C -2.767 174.404 177.300 -0.215 0.000 1.252 100 P CA -1.536 61.383 63.100 -0.302 0.000 0.802 100 P CB 0.013 31.547 31.700 -0.278 0.000 1.035 101 P HA 0.049 nan 4.420 nan 0.000 0.269 101 P C 0.162 177.450 177.300 -0.021 0.000 1.215 101 P CA 0.084 63.170 63.100 -0.023 0.000 0.780 101 P CB 0.225 31.901 31.700 -0.040 0.000 0.898 102 K N 2.906 123.318 120.400 0.020 0.000 2.491 102 K HA -0.054 4.265 4.320 -0.002 0.000 0.279 102 K C -0.430 176.086 176.600 -0.139 0.000 1.026 102 K CA 0.627 56.893 56.287 -0.034 0.000 1.070 102 K CB -0.060 32.456 32.500 0.026 0.000 0.887 102 K HN 0.363 nan 8.250 nan 0.000 0.481 103 Q N 5.157 124.841 119.800 -0.194 0.000 2.483 103 Q HA 0.182 4.521 4.340 -0.002 0.000 0.245 103 Q C -0.527 175.472 176.000 -0.002 0.000 0.902 103 Q CA -0.243 55.505 55.803 -0.091 0.000 0.767 103 Q CB 0.276 29.014 28.738 0.000 0.000 1.341 103 Q HN 0.656 nan 8.270 nan 0.000 0.453 104 W N 3.181 124.592 121.300 0.184 0.000 2.374 104 W HA 0.186 4.845 4.660 -0.002 0.000 0.288 104 W C 1.350 178.082 176.519 0.354 0.000 1.218 104 W CA 1.049 58.550 57.345 0.260 0.000 1.245 104 W CB 0.167 29.696 29.460 0.116 0.000 1.126 104 W HN 0.924 nan 8.180 nan 0.000 0.545 105 G N 0.437 109.436 108.800 0.332 0.000 2.728 105 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.294 105 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.294 105 G C -1.028 173.857 174.900 -0.025 0.000 1.342 105 G CA -0.405 44.667 45.100 -0.046 0.000 0.866 105 G HN 0.034 nan 8.290 nan 0.000 0.534 106 D N 0.483 120.696 120.400 -0.312 0.000 2.416 106 D HA 0.323 4.962 4.640 -0.002 0.000 0.240 106 D C 1.994 178.360 176.300 0.111 0.000 1.250 106 D CA -0.250 53.701 54.000 -0.081 0.000 0.967 106 D CB -0.328 40.391 40.800 -0.135 0.000 1.059 106 D HN 0.440 nan 8.370 nan 0.000 0.512 107 I N 2.440 123.135 120.570 0.209 0.000 2.315 107 I HA -0.342 3.827 4.170 -0.002 0.000 0.251 107 I C 1.623 177.850 176.117 0.182 0.000 1.125 107 I CA 0.945 62.413 61.300 0.281 0.000 1.392 107 I CB -0.293 37.854 38.000 0.246 0.000 1.065 107 I HN 0.367 nan 8.210 nan 0.000 0.424 108 N N 0.021 118.793 118.700 0.120 0.000 2.443 108 N HA -0.149 4.590 4.740 -0.002 0.000 0.184 108 N C 1.582 177.146 175.510 0.091 0.000 1.037 108 N CA 1.487 54.589 53.050 0.086 0.000 0.896 108 N CB -0.114 38.407 38.487 0.057 0.000 0.959 108 N HN 0.503 nan 8.380 nan 0.000 0.442 109 T N -1.654 112.975 114.554 0.126 0.000 3.148 109 T HA 0.144 4.493 4.350 -0.002 0.000 0.253 109 T C 0.563 175.334 174.700 0.118 0.000 1.134 109 T CA 0.011 62.192 62.100 0.135 0.000 1.051 109 T CB -0.164 68.826 68.868 0.203 0.000 0.959 109 T HN 0.026 nan 8.240 nan 0.000 0.525 110 L N 2.416 123.702 121.223 0.104 0.000 2.375 110 L HA 0.652 4.990 4.340 -0.002 0.000 0.271 110 L C 0.340 177.232 176.870 0.037 0.000 1.107 110 L CA -1.120 53.747 54.840 0.046 0.000 0.806 110 L CB 1.389 43.462 42.059 0.024 0.000 1.146 110 L HN 0.155 nan 8.230 nan 0.000 0.447 111 V N -1.098 118.826 119.914 0.016 0.000 3.155 111 V HA 0.804 4.923 4.120 -0.002 0.000 0.313 111 V C 0.240 176.343 176.094 0.014 0.000 1.162 111 V CA -0.782 61.529 62.300 0.019 0.000 1.048 111 V CB 1.454 33.285 31.823 0.015 0.000 1.092 111 V HN 0.748 nan 8.190 nan 0.000 0.447 112 G N 0.147 108.959 108.800 0.019 0.000 2.406 112 G HA2 0.404 4.362 3.960 -0.002 0.000 0.251 112 G HA3 0.404 4.362 3.960 -0.002 0.000 0.251 112 G C 0.393 175.303 174.900 0.017 0.000 1.271 112 G CA -0.418 44.695 45.100 0.022 0.000 0.859 112 G HN 0.921 nan 8.290 nan 0.000 0.540 113 L N 0.938 122.171 121.223 0.017 0.000 2.156 113 L HA 0.125 4.464 4.340 -0.002 0.000 0.208 113 L C 0.869 177.757 176.870 0.030 0.000 1.095 113 L CA 0.933 55.779 54.840 0.011 0.000 0.770 113 L CB 0.113 42.177 42.059 0.008 0.000 0.914 113 L HN 0.528 nan 8.230 nan 0.000 0.439 114 D N -1.655 118.778 120.400 0.055 0.000 2.584 114 D HA 0.177 4.816 4.640 -0.002 0.000 0.238 114 D C -1.822 174.526 176.300 0.080 0.000 1.302 114 D CA -1.173 52.885 54.000 0.097 0.000 0.884 114 D CB 0.983 41.881 40.800 0.163 0.000 1.456 114 D HN -0.230 nan 8.370 nan 0.000 0.528 115 P HA -0.189 nan 4.420 nan 0.000 0.217 115 P C 1.319 178.642 177.300 0.038 0.000 1.162 115 P CA 1.842 64.968 63.100 0.044 0.000 0.901 115 P CB 0.248 31.972 31.700 0.039 0.000 0.793 116 A N -1.068 121.779 122.820 0.046 0.000 2.070 116 A HA 0.162 4.481 4.320 -0.002 0.000 0.220 116 A C 1.764 179.339 177.584 -0.014 0.000 1.159 116 A CA 1.420 53.467 52.037 0.016 0.000 0.656 116 A CB -1.581 17.431 19.000 0.020 0.000 0.800 116 A HN 0.324 nan 8.150 nan 0.000 0.453 117 G N -1.442 107.362 108.800 0.007 0.000 2.221 117 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.265 117 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.265 117 G C 0.479 175.318 174.900 -0.100 0.000 1.041 117 G CA 0.602 45.694 45.100 -0.014 0.000 0.807 117 G HN 0.479 nan 8.290 nan 0.000 0.502 118 Q N -1.628 118.026 119.800 -0.242 0.000 2.356 118 Q HA 0.347 4.686 4.340 -0.002 0.000 0.205 118 Q C 1.652 177.191 176.000 -0.767 0.000 0.901 118 Q CA 0.709 56.182 55.803 -0.550 0.000 0.938 118 Q CB 0.142 28.408 28.738 -0.787 0.000 1.081 118 Q HN 0.713 nan 8.270 nan 0.000 0.517 119 F N -0.688 119.264 119.950 0.004 0.000 2.495 119 F HA 0.277 4.803 4.527 -0.002 0.000 0.272 119 F C 0.950 176.758 175.800 0.014 0.000 0.919 119 F CA -0.454 57.550 58.000 0.006 0.000 1.178 119 F CB 0.459 39.456 39.000 -0.005 0.000 1.030 119 F HN -0.198 nan 8.300 nan 0.000 0.777 120 I N 2.704 123.400 120.570 0.210 0.000 2.471 120 I HA -0.002 4.167 4.170 -0.002 0.000 0.286 120 I C 0.742 176.910 176.117 0.085 0.000 1.079 120 I CA -0.128 61.249 61.300 0.129 0.000 1.398 120 I CB 1.027 39.090 38.000 0.105 0.000 1.403 120 I HN 0.191 nan 8.210 nan 0.000 0.530 121 I N 3.601 124.225 120.570 0.090 0.000 2.512 121 I HA 0.032 4.201 4.170 -0.002 0.000 0.247 121 I C 0.956 177.115 176.117 0.070 0.000 1.094 121 I CA 1.034 62.380 61.300 0.076 0.000 1.427 121 I CB -0.590 37.465 38.000 0.091 0.000 1.149 121 I HN 0.675 nan 8.210 nan 0.000 0.438 122 S N -0.674 115.068 115.700 0.071 0.000 2.565 122 S HA 0.581 5.050 4.470 -0.002 0.000 0.269 122 S C -0.587 174.017 174.600 0.007 0.000 1.153 122 S CA -0.678 57.542 58.200 0.033 0.000 0.835 122 S CB 2.441 65.646 63.200 0.009 0.000 1.122 122 S HN 0.054 nan 8.310 nan 0.000 0.462 123 T N 1.617 116.176 114.554 0.008 0.000 2.863 123 T HA 0.793 5.142 4.350 -0.002 0.000 0.285 123 T C -0.650 174.052 174.700 0.003 0.000 1.009 123 T CA -0.692 61.412 62.100 0.006 0.000 0.989 123 T CB 1.427 70.312 68.868 0.028 0.000 1.004 123 T HN 0.796 nan 8.240 nan 0.000 0.455 124 R N 1.568 122.064 120.500 -0.007 0.000 2.626 124 R HA 0.714 5.052 4.340 -0.002 0.000 0.274 124 R C -2.277 174.037 176.300 0.024 0.000 1.031 124 R CA -0.581 55.520 56.100 0.003 0.000 0.898 124 R CB 1.562 31.834 30.300 -0.047 0.000 1.222 124 R HN 0.484 nan 8.270 nan 0.000 0.455 125 V N 3.919 123.863 119.914 0.050 0.000 2.686 125 V HA 0.609 4.728 4.120 -0.002 0.000 0.306 125 V C -1.089 175.036 176.094 0.052 0.000 1.065 125 V CA -0.871 61.479 62.300 0.083 0.000 0.894 125 V CB 1.790 33.722 31.823 0.183 0.000 1.004 125 V HN 0.928 nan 8.190 nan 0.000 0.424 126 R N 2.728 123.247 120.500 0.032 0.000 2.836 126 R HA 0.931 5.270 4.340 -0.002 0.000 0.269 126 R C -1.348 174.964 176.300 0.019 0.000 1.010 126 R CA -0.449 55.641 56.100 -0.017 0.000 0.930 126 R CB 1.216 31.434 30.300 -0.135 0.000 1.218 126 R HN 0.550 nan 8.270 nan 0.000 0.473 127 C N -0.071 119.224 119.300 -0.007 0.000 2.971 127 C HA 0.971 5.430 4.460 -0.002 0.000 0.310 127 C C -0.037 174.909 174.990 -0.073 0.000 1.285 127 C CA -0.307 58.701 59.018 -0.016 0.000 1.593 127 C CB 2.303 30.049 27.740 0.009 0.000 2.076 127 C HN 0.994 nan 8.230 nan 0.000 0.472 128 G N 1.442 110.183 108.800 -0.099 0.000 2.482 128 G HA2 0.796 4.754 3.960 -0.002 0.000 0.317 128 G HA3 0.796 4.754 3.960 -0.002 0.000 0.317 128 G C -1.369 173.403 174.900 -0.214 0.000 1.241 128 G CA -0.273 44.766 45.100 -0.103 0.000 0.967 128 G HN 0.577 nan 8.290 nan 0.000 0.482 129 R N 0.149 120.488 120.500 -0.268 0.000 2.740 129 R HA 0.660 4.999 4.340 -0.002 0.000 0.273 129 R C -1.142 175.034 176.300 -0.205 0.000 0.998 129 R CA -0.808 55.019 56.100 -0.455 0.000 0.900 129 R CB 2.128 31.653 30.300 -1.293 0.000 1.223 129 R HN 0.499 nan 8.270 nan 0.000 0.466 130 S N 1.747 117.437 115.700 -0.016 0.000 2.519 130 S HA 0.477 4.946 4.470 -0.002 0.000 0.309 130 S C -0.026 174.872 174.600 0.498 0.000 1.100 130 S CA -0.737 57.544 58.200 0.134 0.000 1.059 130 S CB 1.325 64.580 63.200 0.091 0.000 1.008 130 S HN 0.315 nan 8.310 nan 0.000 0.478 131 L N 3.424 125.117 121.223 0.784 0.000 2.418 131 L HA 0.166 4.505 4.340 -0.002 0.000 0.274 131 L C 0.899 178.049 176.870 0.467 0.000 1.135 131 L CA -0.181 55.012 54.840 0.589 0.000 0.870 131 L CB 0.247 42.516 42.059 0.351 0.000 1.154 131 L HN 0.579 nan 8.230 nan 0.000 0.462 132 Q N 2.193 122.192 119.800 0.332 0.000 2.349 132 Q HA 0.119 4.458 4.340 -0.002 0.000 0.287 132 Q C 1.128 177.207 176.000 0.131 0.000 1.044 132 Q CA 0.958 56.880 55.803 0.199 0.000 0.918 132 Q CB 0.572 29.390 28.738 0.133 0.000 1.242 132 Q HN 0.953 nan 8.270 nan 0.000 0.405 133 G N 1.762 110.565 108.800 0.004 0.000 2.194 133 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.236 133 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.236 133 G C -0.666 173.963 174.900 -0.452 0.000 0.987 133 G CA -0.327 44.641 45.100 -0.221 0.000 0.635 133 G HN 0.565 nan 8.290 nan 0.000 0.520 134 Y N 1.665 121.950 120.300 -0.025 0.000 2.376 134 Y HA 0.588 5.137 4.550 -0.002 0.000 0.340 134 Y C -1.639 174.235 175.900 -0.044 0.000 0.965 134 Y CA -1.913 56.142 58.100 -0.075 0.000 1.078 134 Y CB 2.276 40.598 38.460 -0.230 0.000 1.193 134 Y HN 0.032 nan 8.280 nan 0.000 0.452 135 P HA 0.222 nan 4.420 nan 0.000 0.297 135 P C -0.791 176.485 177.300 -0.041 0.000 1.303 135 P CA -0.219 62.808 63.100 -0.122 0.000 0.753 135 P CB 1.131 32.810 31.700 -0.035 0.000 1.281 136 F N -0.688 119.355 119.950 0.155 0.000 2.370 136 F HA 0.179 4.705 4.527 -0.002 0.000 0.319 136 F C 2.347 178.075 175.800 -0.119 0.000 1.129 136 F CA -0.611 57.411 58.000 0.037 0.000 1.109 136 F CB -0.142 38.933 39.000 0.125 0.000 1.262 136 F HN 0.250 nan 8.300 nan 0.000 0.534 137 N N 1.714 120.327 118.700 -0.144 0.000 2.184 137 N HA -0.249 4.490 4.740 -0.002 0.000 0.188 137 N C -0.789 174.744 175.510 0.038 0.000 0.923 137 N CA 2.332 55.310 53.050 -0.118 0.000 0.897 137 N CB -1.908 36.369 38.487 -0.351 0.000 1.060 137 N HN 0.381 nan 8.380 nan 0.000 0.763 138 P HA -0.053 nan 4.420 nan 0.000 0.218 138 P C 0.862 178.250 177.300 0.148 0.000 1.146 138 P CA 1.075 64.251 63.100 0.128 0.000 0.820 138 P CB 0.007 31.822 31.700 0.193 0.000 0.778 139 C N -2.006 117.377 119.300 0.139 0.000 2.754 139 C HA 0.256 4.715 4.460 -0.002 0.000 0.276 139 C C 0.950 175.995 174.990 0.091 0.000 1.264 139 C CA -0.475 58.614 59.018 0.119 0.000 1.700 139 C CB -1.630 26.175 27.740 0.108 0.000 1.885 139 C HN 0.118 nan 8.230 nan 0.000 0.607 140 L N 1.619 122.896 121.223 0.090 0.000 2.357 140 L HA 0.388 4.727 4.340 -0.002 0.000 0.273 140 L C 0.855 177.822 176.870 0.162 0.000 1.080 140 L CA 0.217 55.058 54.840 0.001 0.000 0.803 140 L CB 1.195 43.031 42.059 -0.372 0.000 1.174 140 L HN 0.238 nan 8.230 nan 0.000 0.443 141 T N -1.221 113.359 114.554 0.045 0.000 2.934 141 T HA 0.449 4.798 4.350 -0.002 0.000 0.283 141 T C 1.047 175.665 174.700 -0.137 0.000 1.005 141 T CA -0.204 61.887 62.100 -0.015 0.000 1.041 141 T CB 1.796 70.635 68.868 -0.049 0.000 1.042 141 T HN 0.626 nan 8.240 nan 0.000 0.505 142 A N 0.559 122.980 122.820 -0.665 0.000 1.978 142 A HA -0.077 4.242 4.320 -0.002 0.000 0.220 142 A C 2.193 179.691 177.584 -0.143 0.000 1.170 142 A CA 1.929 53.625 52.037 -0.567 0.000 0.636 142 A CB -1.090 17.380 19.000 -0.884 0.000 0.810 142 A HN 0.933 nan 8.150 nan 0.000 0.448 143 E N 0.076 120.192 120.200 -0.139 0.000 2.150 143 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 143 E C 2.074 178.658 176.600 -0.026 0.000 0.985 143 E CA 1.486 57.850 56.400 -0.060 0.000 0.814 143 E CB -0.290 29.379 29.700 -0.051 0.000 0.752 143 E HN 0.742 nan 8.360 nan 0.000 0.466 144 Q N -1.425 118.352 119.800 -0.037 0.000 2.187 144 Q HA -0.094 4.245 4.340 -0.002 0.000 0.199 144 Q C 1.640 177.528 176.000 -0.186 0.000 0.957 144 Q CA 0.986 56.761 55.803 -0.046 0.000 0.857 144 Q CB -0.102 28.620 28.738 -0.027 0.000 0.929 144 Q HN 0.429 nan 8.270 nan 0.000 0.453 145 Y N 0.971 121.208 120.300 -0.104 0.000 2.242 145 Y HA -0.186 4.363 4.550 -0.002 0.000 0.291 145 Y C 2.104 177.930 175.900 -0.123 0.000 1.137 145 Y CA 1.160 59.189 58.100 -0.119 0.000 1.181 145 Y CB 0.206 38.626 38.460 -0.066 0.000 0.989 145 Y HN -0.026 nan 8.280 nan 0.000 0.527 146 K N 0.018 120.449 120.400 0.051 0.000 2.062 146 K HA -0.141 4.178 4.320 -0.002 0.000 0.205 146 K C 1.839 178.414 176.600 -0.042 0.000 1.051 146 K CA 1.461 57.753 56.287 0.008 0.000 0.941 146 K CB -0.112 32.391 32.500 0.005 0.000 0.719 146 K HN 0.407 nan 8.250 nan 0.000 0.440 147 E N 0.802 120.966 120.200 -0.059 0.000 2.031 147 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 147 E C 2.079 178.576 176.600 -0.173 0.000 0.994 147 E CA 1.414 57.775 56.400 -0.065 0.000 0.800 147 E CB -0.140 29.576 29.700 0.026 0.000 0.752 147 E HN 0.261 nan 8.360 nan 0.000 0.447 148 M N 0.680 120.069 119.600 -0.353 0.000 2.117 148 M HA -0.188 4.290 4.480 -0.002 0.000 0.262 148 M C 2.419 178.563 176.300 -0.259 0.000 1.065 148 M CA 1.355 56.367 55.300 -0.481 0.000 1.114 148 M CB -0.198 31.978 32.600 -0.707 0.000 1.361 148 M HN 0.090 nan 8.290 nan 0.000 0.408 149 E N 0.341 120.441 120.200 -0.166 0.000 2.085 149 E HA -0.242 4.106 4.350 -0.002 0.000 0.194 149 E C 2.004 178.492 176.600 -0.187 0.000 0.994 149 E CA 1.133 57.456 56.400 -0.129 0.000 0.801 149 E CB 0.097 29.792 29.700 -0.007 0.000 0.743 149 E HN 0.328 nan 8.360 nan 0.000 0.453 150 E N 0.993 121.116 120.200 -0.128 0.000 2.023 150 E HA -0.195 4.154 4.350 -0.002 0.000 0.196 150 E C 2.003 178.523 176.600 -0.134 0.000 1.003 150 E CA 1.180 57.514 56.400 -0.110 0.000 0.809 150 E CB -0.065 29.596 29.700 -0.065 0.000 0.755 150 E HN 0.212 nan 8.360 nan 0.000 0.449 151 K N 0.058 120.381 120.400 -0.127 0.000 2.020 151 K HA -0.149 4.169 4.320 -0.002 0.000 0.212 151 K C 2.270 178.789 176.600 -0.135 0.000 1.050 151 K CA 1.688 57.910 56.287 -0.110 0.000 0.929 151 K CB -0.305 32.139 32.500 -0.093 0.000 0.714 151 K HN 0.004 nan 8.250 nan 0.000 0.443 152 V N 1.687 121.500 119.914 -0.168 0.000 2.295 152 V HA -0.283 3.835 4.120 -0.002 0.000 0.246 152 V C 2.517 178.435 176.094 -0.293 0.000 1.049 152 V CA 2.252 64.442 62.300 -0.182 0.000 1.024 152 V CB -0.722 31.004 31.823 -0.162 0.000 0.648 152 V HN 0.460 nan 8.190 nan 0.000 0.447 153 S N -0.013 115.430 115.700 -0.430 0.000 2.370 153 S HA -0.230 4.239 4.470 -0.002 0.000 0.226 153 S C 2.050 176.506 174.600 -0.240 0.000 1.033 153 S CA 1.819 59.727 58.200 -0.487 0.000 1.011 153 S CB -0.683 62.185 63.200 -0.553 0.000 0.852 153 S HN 0.523 nan 8.310 nan 0.000 0.457 154 S N 1.841 117.436 115.700 -0.175 0.000 2.343 154 S HA -0.089 4.380 4.470 -0.002 0.000 0.219 154 S C 2.186 176.716 174.600 -0.116 0.000 1.033 154 S CA 1.703 59.837 58.200 -0.110 0.000 1.014 154 S CB -1.189 61.961 63.200 -0.084 0.000 0.915 154 S HN 0.708 nan 8.310 nan 0.000 0.435 155 T N 2.858 117.337 114.554 -0.126 0.000 2.737 155 T HA -0.051 4.298 4.350 -0.002 0.000 0.269 155 T C 1.611 176.220 174.700 -0.152 0.000 1.040 155 T CA 1.071 63.102 62.100 -0.114 0.000 1.142 155 T CB -0.431 68.379 68.868 -0.096 0.000 0.861 155 T HN 0.246 nan 8.240 nan 0.000 0.456 156 L N 1.431 122.498 121.223 -0.260 0.000 2.395 156 L HA 0.014 4.353 4.340 -0.002 0.000 0.218 156 L C 2.644 179.318 176.870 -0.327 0.000 1.130 156 L CA 0.772 55.334 54.840 -0.464 0.000 0.826 156 L CB -0.497 40.967 42.059 -0.991 0.000 0.941 156 L HN 0.350 nan 8.230 nan 0.000 0.451 157 S N -1.285 114.328 115.700 -0.145 0.000 2.515 157 S HA -0.100 4.369 4.470 -0.002 0.000 0.231 157 S C 1.720 176.324 174.600 0.007 0.000 0.987 157 S CA 0.713 58.909 58.200 -0.006 0.000 0.936 157 S CB -0.314 62.886 63.200 0.000 0.000 0.766 157 S HN 0.463 nan 8.310 nan 0.000 0.528 158 S N 0.719 116.400 115.700 -0.031 0.000 2.622 158 S HA 0.407 4.876 4.470 -0.002 0.000 0.236 158 S C 0.337 174.936 174.600 -0.002 0.000 0.956 158 S CA -0.734 57.458 58.200 -0.013 0.000 0.971 158 S CB -0.423 62.760 63.200 -0.029 0.000 0.782 158 S HN 0.250 nan 8.310 nan 0.000 0.468 159 M N 2.580 122.195 119.600 0.025 0.000 2.180 159 M HA 0.485 4.964 4.480 -0.002 0.000 0.358 159 M C 0.100 176.443 176.300 0.071 0.000 1.233 159 M CA 0.163 55.494 55.300 0.051 0.000 1.114 159 M CB 0.480 33.165 32.600 0.142 0.000 1.594 159 M HN 0.333 nan 8.290 nan 0.000 0.467 160 E N 1.209 121.425 120.200 0.027 0.000 2.264 160 E HA 0.447 4.796 4.350 -0.002 0.000 0.260 160 E C -0.386 176.221 176.600 0.010 0.000 0.961 160 E CA -0.792 55.622 56.400 0.024 0.000 0.834 160 E CB 1.298 31.001 29.700 0.005 0.000 1.230 160 E HN 0.611 nan 8.360 nan 0.000 0.412 161 D N 0.739 121.148 120.400 0.014 0.000 3.393 161 D HA -0.334 4.305 4.640 -0.002 0.000 0.178 161 D C 1.122 177.430 176.300 0.014 0.000 1.201 161 D CA 1.326 55.329 54.000 0.005 0.000 1.086 161 D CB -0.505 40.285 40.800 -0.017 0.000 0.568 161 D HN 0.780 nan 8.370 nan 0.000 0.637 162 E N 0.662 120.858 120.200 -0.008 0.000 2.130 162 E HA -0.192 4.157 4.350 -0.002 0.000 0.196 162 E C 2.024 178.635 176.600 0.019 0.000 0.998 162 E CA 1.337 57.738 56.400 0.000 0.000 0.806 162 E CB -0.277 29.406 29.700 -0.027 0.000 0.738 162 E HN 0.410 nan 8.360 nan 0.000 0.459 163 L N 0.762 121.958 121.223 -0.044 0.000 2.599 163 L HA 0.085 4.423 4.340 -0.002 0.000 0.230 163 L C 1.215 178.246 176.870 0.269 0.000 1.141 163 L CA 0.103 54.907 54.840 -0.060 0.000 0.877 163 L CB -0.315 41.508 42.059 -0.394 0.000 1.009 163 L HN -0.017 nan 8.230 nan 0.000 0.447 164 K N 1.314 121.838 120.400 0.208 0.000 2.322 164 K HA 0.446 4.765 4.320 -0.002 0.000 0.283 164 K C 0.057 176.810 176.600 0.256 0.000 1.042 164 K CA 0.127 56.573 56.287 0.265 0.000 0.958 164 K CB 0.968 33.553 32.500 0.142 0.000 0.984 164 K HN 0.097 nan 8.250 nan 0.000 0.473 165 G N 1.516 110.513 108.800 0.329 0.000 2.706 165 G HA2 0.348 4.307 3.960 -0.002 0.000 0.307 165 G HA3 0.348 4.307 3.960 -0.002 0.000 0.307 165 G C -1.427 173.393 174.900 -0.133 0.000 1.307 165 G CA -0.559 44.455 45.100 -0.143 0.000 0.790 165 G HN 0.486 nan 8.290 nan 0.000 0.503 166 T N -0.083 114.206 114.554 -0.442 0.000 2.856 166 T HA 0.482 4.831 4.350 -0.002 0.000 0.283 166 T C -1.516 172.943 174.700 -0.402 0.000 1.008 166 T CA -0.168 61.728 62.100 -0.341 0.000 0.997 166 T CB 1.695 70.220 68.868 -0.571 0.000 0.992 166 T HN 0.452 nan 8.240 nan 0.000 0.454 167 Y N 2.889 123.084 120.300 -0.174 0.000 2.350 167 Y HA 0.457 5.006 4.550 -0.002 0.000 0.340 167 Y C -1.426 174.308 175.900 -0.277 0.000 1.006 167 Y CA -1.490 56.610 58.100 0.000 0.000 1.166 167 Y CB 0.268 38.818 38.460 0.149 0.000 1.168 167 Y HN 0.563 nan 8.280 nan 0.000 0.502 168 Y N 7.823 127.710 120.300 -0.689 0.000 2.478 168 Y HA 0.418 4.966 4.550 -0.002 0.000 0.329 168 Y C -2.245 173.194 175.900 -0.768 0.000 0.967 168 Y CA -3.061 54.692 58.100 -0.578 0.000 1.255 168 Y CB 0.697 38.955 38.460 -0.338 0.000 1.103 168 Y HN 0.590 nan 8.280 nan 0.000 0.497 169 P HA -0.023 nan 4.420 nan 0.000 0.269 169 P C 0.635 177.838 177.300 -0.163 0.000 1.209 169 P CA -0.193 62.704 63.100 -0.338 0.000 0.776 169 P CB 1.073 32.701 31.700 -0.121 0.000 0.876 170 L N 2.456 123.609 121.223 -0.117 0.000 2.156 170 L HA -0.008 4.331 4.340 -0.002 0.000 0.208 170 L C 0.612 177.439 176.870 -0.072 0.000 1.095 170 L CA 1.855 56.634 54.840 -0.102 0.000 0.770 170 L CB -0.925 41.053 42.059 -0.134 0.000 0.914 170 L HN 0.278 nan 8.230 nan 0.000 0.439 171 T N 0.382 114.895 114.554 -0.067 0.000 2.738 171 T HA 0.446 4.795 4.350 -0.002 0.000 0.293 171 T C 0.972 175.657 174.700 -0.025 0.000 0.913 171 T CA 0.489 62.566 62.100 -0.037 0.000 1.103 171 T CB 0.153 69.004 68.868 -0.029 0.000 0.880 171 T HN 0.551 nan 8.240 nan 0.000 0.526 172 G N 3.699 112.490 108.800 -0.014 0.000 2.201 172 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.212 172 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.212 172 G C 0.147 175.041 174.900 -0.009 0.000 0.994 172 G CA -0.217 44.878 45.100 -0.009 0.000 0.644 172 G HN 0.670 nan 8.290 nan 0.000 0.508 173 M N 2.997 122.587 119.600 -0.017 0.000 2.217 173 M HA 0.516 4.995 4.480 -0.002 0.000 0.354 173 M C 1.208 177.499 176.300 -0.015 0.000 1.225 173 M CA 0.190 55.479 55.300 -0.019 0.000 1.137 173 M CB 0.709 33.284 32.600 -0.042 0.000 1.576 173 M HN 0.638 nan 8.290 nan 0.000 0.461 174 S N 4.655 120.346 115.700 -0.015 0.000 2.576 174 S HA 0.178 4.647 4.470 -0.002 0.000 0.276 174 S C 0.782 175.371 174.600 -0.019 0.000 1.339 174 S CA -0.688 57.504 58.200 -0.013 0.000 1.039 174 S CB 1.002 64.194 63.200 -0.013 0.000 0.902 174 S HN 0.764 nan 8.310 nan 0.000 0.516 175 K N 2.056 122.448 120.400 -0.013 0.000 2.211 175 K HA -0.071 4.248 4.320 -0.002 0.000 0.204 175 K C 2.210 178.795 176.600 -0.025 0.000 1.047 175 K CA 1.475 57.753 56.287 -0.014 0.000 0.935 175 K CB -1.297 31.198 32.500 -0.008 0.000 0.728 175 K HN 0.788 nan 8.250 nan 0.000 0.452 176 A N 0.890 123.695 122.820 -0.025 0.000 1.872 176 A HA -0.104 4.215 4.320 -0.002 0.000 0.214 176 A C 2.352 179.911 177.584 -0.041 0.000 1.187 176 A CA 1.984 54.003 52.037 -0.030 0.000 0.614 176 A CB -0.918 18.068 19.000 -0.024 0.000 0.826 176 A HN 0.285 nan 8.150 nan 0.000 0.442 177 T N -0.361 114.166 114.554 -0.045 0.000 2.788 177 T HA -0.176 4.173 4.350 -0.002 0.000 0.268 177 T C 2.083 176.735 174.700 -0.080 0.000 1.044 177 T CA 1.602 63.663 62.100 -0.065 0.000 1.139 177 T CB -0.219 68.607 68.868 -0.070 0.000 0.867 177 T HN 0.632 nan 8.240 nan 0.000 0.454 178 Q N 0.494 120.250 119.800 -0.074 0.000 2.016 178 Q HA -0.191 4.147 4.340 -0.002 0.000 0.200 178 Q C 2.474 178.422 176.000 -0.087 0.000 0.978 178 Q CA 1.460 57.208 55.803 -0.091 0.000 0.833 178 Q CB -0.151 28.548 28.738 -0.065 0.000 0.895 178 Q HN 0.294 nan 8.270 nan 0.000 0.427 179 Q N 0.503 120.265 119.800 -0.064 0.000 2.181 179 Q HA -0.214 4.125 4.340 -0.002 0.000 0.205 179 Q C 1.775 177.730 176.000 -0.075 0.000 0.980 179 Q CA 1.962 57.728 55.803 -0.062 0.000 0.862 179 Q CB -0.102 28.607 28.738 -0.047 0.000 0.905 179 Q HN 0.476 nan 8.270 nan 0.000 0.429 180 Q N -0.875 118.883 119.800 -0.070 0.000 2.123 180 Q HA -0.062 4.276 4.340 -0.002 0.000 0.199 180 Q C 1.864 177.820 176.000 -0.073 0.000 0.966 180 Q CA 0.891 56.652 55.803 -0.071 0.000 0.845 180 Q CB 0.016 28.723 28.738 -0.051 0.000 0.907 180 Q HN 0.452 nan 8.270 nan 0.000 0.439 181 L N 0.325 121.514 121.223 -0.056 0.000 2.201 181 L HA -0.157 4.182 4.340 -0.002 0.000 0.212 181 L C 2.185 179.024 176.870 -0.053 0.000 1.105 181 L CA 0.680 55.520 54.840 0.001 0.000 0.775 181 L CB -0.188 41.849 42.059 -0.038 0.000 0.913 181 L HN 0.301 nan 8.230 nan 0.000 0.440 182 I N -0.486 120.020 120.570 -0.106 0.000 2.333 182 I HA -0.213 3.956 4.170 -0.002 0.000 0.246 182 I C 1.853 177.862 176.117 -0.181 0.000 1.106 182 I CA 0.963 62.197 61.300 -0.109 0.000 1.411 182 I CB -0.258 37.688 38.000 -0.091 0.000 1.082 182 I HN 0.202 nan 8.210 nan 0.000 0.420 183 D N 0.718 120.992 120.400 -0.209 0.000 2.264 183 D HA -0.140 4.499 4.640 -0.002 0.000 0.208 183 D C 1.167 177.118 176.300 -0.582 0.000 0.966 183 D CA 1.065 54.881 54.000 -0.307 0.000 0.864 183 D CB -0.240 40.447 40.800 -0.189 0.000 0.933 183 D HN 0.285 nan 8.370 nan 0.000 0.499 184 D N -0.312 119.774 120.400 -0.523 0.000 2.328 184 D HA -0.024 4.615 4.640 -0.002 0.000 0.221 184 D C 0.194 175.890 176.300 -1.008 0.000 1.072 184 D CA 0.072 53.642 54.000 -0.717 0.000 0.850 184 D CB 0.058 40.566 40.800 -0.487 0.000 0.922 184 D HN 0.266 nan 8.370 nan 0.000 0.516 185 H N -1.896 116.943 119.070 -0.385 0.000 3.022 185 H HA -0.194 4.361 4.556 -0.002 0.000 0.258 185 H C 0.779 176.010 175.328 -0.163 0.000 1.212 185 H CA 0.601 56.505 56.048 -0.240 0.000 1.126 185 H CB -2.102 27.521 29.762 -0.233 0.000 1.267 185 H HN 0.350 nan 8.280 nan 0.000 0.345 186 F N -0.287 119.746 119.950 0.138 0.000 2.383 186 F HA 0.148 4.673 4.527 -0.002 0.000 0.287 186 F C 1.453 177.452 175.800 0.331 0.000 1.069 186 F CA -0.243 57.852 58.000 0.158 0.000 1.402 186 F CB 0.507 39.495 39.000 -0.019 0.000 1.116 186 F HN -0.010 nan 8.300 nan 0.000 0.549 187 L N 1.050 122.435 121.223 0.270 0.000 2.322 187 L HA 0.383 4.721 4.340 -0.002 0.000 0.279 187 L C -0.316 176.357 176.870 -0.328 0.000 1.036 187 L CA -1.338 53.431 54.840 -0.118 0.000 0.807 187 L CB 0.467 42.321 42.059 -0.342 0.000 1.226 187 L HN 0.039 nan 8.230 nan 0.000 0.433 188 F N 1.729 121.172 119.950 -0.844 0.000 2.553 188 F HA 0.371 4.896 4.527 -0.002 0.000 0.356 188 F C 0.539 176.168 175.800 -0.286 0.000 1.142 188 F CA -0.940 56.506 58.000 -0.923 0.000 1.322 188 F CB -0.417 37.673 39.000 -1.518 0.000 1.126 188 F HN 0.600 nan 8.300 nan 0.000 0.599 189 K N 0.890 121.346 120.400 0.094 0.000 2.187 189 K HA 0.205 4.523 4.320 -0.002 0.000 0.247 189 K C -0.679 176.033 176.600 0.187 0.000 1.019 189 K CA -0.654 55.690 56.287 0.096 0.000 0.893 189 K CB 0.664 33.220 32.500 0.094 0.000 1.025 189 K HN 0.862 nan 8.250 nan 0.000 0.500 190 E N 0.088 120.333 120.200 0.075 0.000 2.151 190 E HA 0.292 4.641 4.350 -0.002 0.000 0.275 190 E C -0.556 175.891 176.600 -0.255 0.000 0.936 190 E CA -0.555 55.826 56.400 -0.031 0.000 0.777 190 E CB 0.908 30.635 29.700 0.045 0.000 1.108 190 E HN 0.835 nan 8.360 nan 0.000 0.401 191 G N 4.706 113.163 108.800 -0.572 0.000 2.540 191 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.260 191 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.260 191 G C -0.567 174.194 174.900 -0.233 0.000 0.993 191 G CA 0.315 45.137 45.100 -0.464 0.000 1.327 191 G HN 0.652 nan 8.290 nan 0.000 0.485 192 D N 1.444 121.742 120.400 -0.170 0.000 2.249 192 D HA 0.252 4.890 4.640 -0.002 0.000 0.246 192 D C 1.865 178.118 176.300 -0.078 0.000 1.114 192 D CA -0.597 53.392 54.000 -0.017 0.000 0.854 192 D CB 0.661 41.537 40.800 0.127 0.000 1.132 192 D HN 0.592 nan 8.370 nan 0.000 0.461 193 R N 2.902 123.295 120.500 -0.178 0.000 2.096 193 R HA -0.150 4.188 4.340 -0.002 0.000 0.235 193 R C 1.653 177.750 176.300 -0.337 0.000 1.127 193 R CA 1.311 57.209 56.100 -0.337 0.000 0.968 193 R CB -0.644 29.349 30.300 -0.511 0.000 0.861 193 R HN 0.322 nan 8.270 nan 0.000 0.440 194 F N 1.541 121.459 119.950 -0.052 0.000 2.134 194 F HA -0.035 4.490 4.527 -0.002 0.000 0.299 194 F C 2.270 178.070 175.800 0.001 0.000 1.097 194 F CA 1.006 59.019 58.000 0.021 0.000 1.264 194 F CB -0.364 38.690 39.000 0.090 0.000 1.001 194 F HN -0.106 nan 8.300 nan 0.000 0.479 195 L N -0.614 120.695 121.223 0.143 0.000 2.072 195 L HA -0.172 4.166 4.340 -0.002 0.000 0.205 195 L C 2.482 179.307 176.870 -0.074 0.000 1.079 195 L CA 1.116 55.943 54.840 -0.021 0.000 0.752 195 L CB -0.696 41.400 42.059 0.062 0.000 0.906 195 L HN 0.159 nan 8.230 nan 0.000 0.436 196 Q N -0.371 119.375 119.800 -0.091 0.000 2.061 196 Q HA -0.211 4.128 4.340 -0.002 0.000 0.204 196 Q C 2.150 178.095 176.000 -0.093 0.000 0.984 196 Q CA 2.296 58.029 55.803 -0.117 0.000 0.846 196 Q CB -0.278 28.365 28.738 -0.158 0.000 0.902 196 Q HN 0.597 nan 8.270 nan 0.000 0.421 197 T N -2.255 112.245 114.554 -0.090 0.000 3.072 197 T HA 0.101 4.450 4.350 -0.002 0.000 0.266 197 T C 1.418 176.099 174.700 -0.033 0.000 1.127 197 T CA 0.761 62.824 62.100 -0.063 0.000 1.107 197 T CB 0.077 68.905 68.868 -0.067 0.000 0.910 197 T HN 0.224 nan 8.240 nan 0.000 0.513 198 A N 1.312 124.096 122.820 -0.061 0.000 2.379 198 A HA 0.335 4.654 4.320 -0.002 0.000 0.236 198 A C 0.833 178.424 177.584 0.011 0.000 1.272 198 A CA -0.421 51.580 52.037 -0.061 0.000 0.886 198 A CB -0.431 18.345 19.000 -0.374 0.000 0.962 198 A HN 0.435 nan 8.150 nan 0.000 0.504 199 N N -1.404 117.289 118.700 -0.011 0.000 2.727 199 N HA -0.221 4.517 4.740 -0.002 0.000 0.249 199 N C 0.708 176.230 175.510 0.021 0.000 1.048 199 N CA 0.899 53.949 53.050 -0.000 0.000 0.714 199 N CB -1.213 37.289 38.487 0.024 0.000 0.959 199 N HN 0.706 nan 8.380 nan 0.000 0.544 200 A N -1.572 121.250 122.820 0.003 0.000 2.303 200 A HA 0.212 4.531 4.320 -0.002 0.000 0.217 200 A C 1.611 179.235 177.584 0.066 0.000 1.205 200 A CA 0.495 52.526 52.037 -0.011 0.000 0.875 200 A CB 0.315 19.312 19.000 -0.005 0.000 0.910 200 A HN 0.520 nan 8.150 nan 0.000 0.501 201 C N 0.521 119.845 119.300 0.040 0.000 3.000 201 C HA 0.311 4.770 4.460 -0.002 0.000 0.286 201 C C 1.015 176.040 174.990 0.058 0.000 1.343 201 C CA -0.981 58.106 59.018 0.114 0.000 1.742 201 C CB -1.423 26.264 27.740 -0.088 0.000 2.200 201 C HN 0.421 nan 8.230 nan 0.000 0.621 202 R N 0.407 120.869 120.500 -0.062 0.000 2.758 202 R HA 0.025 4.364 4.340 -0.002 0.000 0.263 202 R C 0.461 176.597 176.300 -0.274 0.000 1.010 202 R CA 0.654 56.570 56.100 -0.308 0.000 1.114 202 R CB -0.072 29.920 30.300 -0.513 0.000 0.985 202 R HN 0.620 nan 8.270 nan 0.000 0.439 203 Y N -2.669 117.621 120.300 -0.018 0.000 4.705 203 Y HA -0.294 4.255 4.550 -0.002 0.000 0.226 203 Y C 0.485 176.350 175.900 -0.059 0.000 1.039 203 Y CA 0.552 58.620 58.100 -0.053 0.000 1.968 203 Y CB -1.627 36.775 38.460 -0.097 0.000 1.614 203 Y HN 0.626 nan 8.280 nan 0.000 0.619 204 W N 5.308 126.532 121.300 -0.128 0.000 2.231 204 W HA 0.076 4.735 4.660 -0.002 0.000 0.341 204 W C -1.562 174.930 176.519 -0.044 0.000 1.298 204 W CA -0.548 56.732 57.345 -0.109 0.000 1.266 204 W CB 0.899 30.300 29.460 -0.099 0.000 1.172 204 W HN -0.003 nan 8.180 nan 0.000 0.568 205 P HA 0.045 nan 4.420 nan 0.000 0.254 205 P C -0.087 176.985 177.300 -0.379 0.000 1.620 205 P CA -0.068 62.686 63.100 -0.577 0.000 1.050 205 P CB -0.001 31.485 31.700 -0.357 0.000 1.539 206 T N 0.648 115.076 114.554 -0.210 0.000 2.867 206 T HA 0.331 4.679 4.350 -0.002 0.000 0.297 206 T C 1.473 176.078 174.700 -0.158 0.000 0.989 206 T CA 1.345 63.366 62.100 -0.131 0.000 1.159 206 T CB 0.191 69.032 68.868 -0.044 0.000 0.928 206 T HN 0.389 nan 8.240 nan 0.000 0.538 207 G N 3.051 111.823 108.800 -0.047 0.000 2.179 207 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.260 207 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.260 207 G C 0.210 175.129 174.900 0.031 0.000 0.977 207 G CA -0.159 44.967 45.100 0.043 0.000 0.641 207 G HN 0.642 nan 8.290 nan 0.000 0.533 208 R N 0.378 120.809 120.500 -0.115 0.000 2.404 208 R HA 0.711 5.050 4.340 -0.002 0.000 0.291 208 R C 0.730 177.076 176.300 0.078 0.000 1.025 208 R CA 0.841 56.871 56.100 -0.116 0.000 0.991 208 R CB 1.624 31.601 30.300 -0.539 0.000 1.053 208 R HN 0.918 nan 8.270 nan 0.000 0.479 209 G N 0.694 109.662 108.800 0.279 0.000 2.441 209 G HA2 0.451 4.409 3.960 -0.002 0.000 0.294 209 G HA3 0.451 4.409 3.960 -0.002 0.000 0.294 209 G C -1.810 173.333 174.900 0.405 0.000 1.393 209 G CA -0.639 44.599 45.100 0.230 0.000 0.796 209 G HN 0.534 nan 8.290 nan 0.000 0.494 210 I N -0.086 120.614 120.570 0.216 0.000 2.534 210 I HA 0.732 4.900 4.170 -0.002 0.000 0.288 210 I C -1.688 174.663 176.117 0.390 0.000 1.077 210 I CA -1.174 60.350 61.300 0.375 0.000 1.051 210 I CB 1.715 39.851 38.000 0.228 0.000 1.234 210 I HN 0.521 nan 8.210 nan 0.000 0.425 211 F N 8.003 128.162 119.950 0.348 0.000 2.450 211 F HA 0.723 5.249 4.527 -0.002 0.000 0.332 211 F C -0.821 175.047 175.800 0.114 0.000 1.093 211 F CA 0.161 58.303 58.000 0.237 0.000 1.003 211 F CB 0.886 40.020 39.000 0.224 0.000 1.151 211 F HN 0.646 nan 8.300 nan 0.000 0.474 212 H N 1.805 120.378 119.070 -0.828 0.000 3.121 212 H HA 0.305 4.859 4.556 -0.002 0.000 0.337 212 H C -1.683 173.321 175.328 -0.540 0.000 1.198 212 H CA -1.543 54.156 56.048 -0.582 0.000 1.274 212 H CB -0.105 29.477 29.762 -0.300 0.000 1.954 212 H HN 0.565 nan 8.280 nan 0.000 0.531 213 N N 1.337 120.014 118.700 -0.038 0.000 2.444 213 N HA 0.017 4.756 4.740 -0.002 0.000 0.255 213 N C 0.209 175.787 175.510 0.113 0.000 1.255 213 N CA 0.054 53.134 53.050 0.050 0.000 0.933 213 N CB 0.579 39.166 38.487 0.166 0.000 1.143 213 N HN 0.758 nan 8.380 nan 0.000 0.453 214 D N 0.208 120.653 120.400 0.074 0.000 2.190 214 D HA -0.200 4.439 4.640 -0.002 0.000 0.200 214 D C 1.376 177.661 176.300 -0.025 0.000 0.992 214 D CA 1.918 55.950 54.000 0.054 0.000 0.854 214 D CB -0.155 40.669 40.800 0.040 0.000 0.936 214 D HN 0.762 nan 8.370 nan 0.000 0.462 215 A N 0.431 123.235 122.820 -0.026 0.000 2.066 215 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 215 A C 0.983 178.458 177.584 -0.181 0.000 1.157 215 A CA 0.634 52.633 52.037 -0.063 0.000 0.670 215 A CB -0.113 18.880 19.000 -0.012 0.000 0.804 215 A HN 0.216 nan 8.150 nan 0.000 0.453 216 K N -1.137 119.122 120.400 -0.236 0.000 3.125 216 K HA -0.148 4.171 4.320 -0.002 0.000 0.268 216 K C 0.598 177.003 176.600 -0.324 0.000 1.078 216 K CA 0.852 56.831 56.287 -0.514 0.000 0.775 216 K CB -2.215 29.603 32.500 -1.137 0.000 1.253 216 K HN 0.780 nan 8.250 nan 0.000 0.486 217 T N -2.591 111.923 114.554 -0.066 0.000 3.001 217 T HA 0.184 4.533 4.350 -0.002 0.000 0.251 217 T C 0.082 174.877 174.700 0.158 0.000 1.040 217 T CA -0.174 61.956 62.100 0.049 0.000 0.985 217 T CB 0.081 68.990 68.868 0.068 0.000 1.011 217 T HN 0.247 nan 8.240 nan 0.000 0.509 218 F N 2.028 121.979 119.950 0.002 0.000 2.518 218 F HA 0.736 5.262 4.527 -0.002 0.000 0.323 218 F C -2.180 173.689 175.800 0.115 0.000 1.129 218 F CA -2.327 55.711 58.000 0.063 0.000 0.920 218 F CB 1.323 40.379 39.000 0.094 0.000 1.160 218 F HN -0.096 nan 8.300 nan 0.000 0.440 219 L N 5.804 126.729 121.223 -0.497 0.000 2.424 219 L HA 0.734 5.072 4.340 -0.002 0.000 0.258 219 L C -1.213 175.466 176.870 -0.320 0.000 0.995 219 L CA -0.972 53.662 54.840 -0.342 0.000 0.821 219 L CB 2.158 44.203 42.059 -0.024 0.000 1.383 219 L HN 0.360 nan 8.230 nan 0.000 0.410 220 V N 0.540 120.454 119.914 0.000 0.000 2.419 220 V HA 0.362 4.481 4.120 -0.002 0.000 0.287 220 V C -1.144 175.205 176.094 0.425 0.000 1.017 220 V CA -0.480 61.897 62.300 0.128 0.000 0.844 220 V CB 1.391 33.282 31.823 0.114 0.000 1.011 220 V HN 0.569 nan 8.190 nan 0.000 0.429 221 W N 4.134 125.570 121.300 0.227 0.000 2.253 221 W HA 0.480 5.138 4.660 -0.002 0.000 0.322 221 W C -0.083 176.586 176.519 0.249 0.000 1.342 221 W CA -0.782 56.774 57.345 0.351 0.000 1.218 221 W CB 0.967 30.646 29.460 0.364 0.000 1.205 221 W HN 0.261 nan 8.180 nan 0.000 0.551 222 V N 5.725 125.937 119.914 0.497 0.000 2.384 222 V HA 0.188 4.306 4.120 -0.002 0.000 0.287 222 V C 0.235 176.413 176.094 0.141 0.000 1.020 222 V CA -1.206 61.266 62.300 0.288 0.000 0.850 222 V CB 1.029 33.032 31.823 0.299 0.000 0.987 222 V HN 0.644 nan 8.190 nan 0.000 0.436 223 N N 2.962 121.723 118.700 0.102 0.000 2.738 223 N HA -0.168 4.571 4.740 -0.002 0.000 0.249 223 N C 0.586 176.044 175.510 -0.087 0.000 1.047 223 N CA 1.312 54.408 53.050 0.077 0.000 0.707 223 N CB -0.242 38.344 38.487 0.164 0.000 0.937 223 N HN 0.933 nan 8.380 nan 0.000 0.545 224 E N 0.751 120.840 120.200 -0.185 0.000 3.349 224 E HA 0.093 4.441 4.350 -0.002 0.000 0.412 224 E C 1.149 177.758 176.600 0.015 0.000 0.363 224 E CA -0.228 55.975 56.400 -0.328 0.000 2.411 224 E CB 0.217 29.476 29.700 -0.735 0.000 2.217 224 E HN 0.313 nan 8.360 nan 0.000 0.453 225 E N -0.089 120.177 120.200 0.110 0.000 2.110 225 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 225 E C -0.210 176.517 176.600 0.212 0.000 0.988 225 E CA 1.037 57.580 56.400 0.238 0.000 0.804 225 E CB 0.218 30.117 29.700 0.331 0.000 0.745 225 E HN 0.187 nan 8.360 nan 0.000 0.458 226 D N -2.341 118.171 120.400 0.187 0.000 2.423 226 D HA 0.154 4.793 4.640 -0.002 0.000 0.235 226 D C 0.501 176.923 176.300 0.203 0.000 1.011 226 D CA -0.501 53.593 54.000 0.156 0.000 0.963 226 D CB 0.888 41.761 40.800 0.120 0.000 1.349 226 D HN 0.180 nan 8.370 nan 0.000 0.508 227 H N -0.419 118.721 119.070 0.116 0.000 2.319 227 H HA -0.073 4.481 4.556 -0.002 0.000 0.299 227 H C 0.045 175.410 175.328 0.062 0.000 1.092 227 H CA 0.795 56.878 56.048 0.060 0.000 1.302 227 H CB 0.285 30.081 29.762 0.056 0.000 1.373 227 H HN 0.018 nan 8.280 nan 0.000 0.497 228 L N -0.149 121.176 121.223 0.170 0.000 2.409 228 L HA 0.420 4.758 4.340 -0.002 0.000 0.262 228 L C -0.566 176.343 176.870 0.066 0.000 0.992 228 L CA -0.685 54.220 54.840 0.109 0.000 0.817 228 L CB 2.327 44.405 42.059 0.030 0.000 1.350 228 L HN 0.004 nan 8.230 nan 0.000 0.411 229 R N 2.318 122.880 120.500 0.103 0.000 2.500 229 R HA 0.537 4.875 4.340 -0.002 0.000 0.299 229 R C -1.485 174.779 176.300 -0.060 0.000 1.038 229 R CA -0.662 55.439 56.100 0.002 0.000 0.903 229 R CB 1.453 31.756 30.300 0.006 0.000 1.177 229 R HN 0.408 nan 8.270 nan 0.000 0.455 230 I N 4.908 125.444 120.570 -0.057 0.000 2.301 230 I HA 0.258 4.426 4.170 -0.002 0.000 0.292 230 I C 0.416 176.512 176.117 -0.035 0.000 1.046 230 I CA -0.046 61.255 61.300 0.001 0.000 1.282 230 I CB 0.526 38.583 38.000 0.096 0.000 1.409 230 I HN 0.250 nan 8.210 nan 0.000 0.484 231 I N 4.314 124.831 120.570 -0.088 0.000 2.525 231 I HA 0.480 4.649 4.170 -0.002 0.000 0.301 231 I C 0.219 176.379 176.117 0.071 0.000 0.992 231 I CA -0.520 60.728 61.300 -0.087 0.000 1.162 231 I CB 1.648 39.517 38.000 -0.217 0.000 1.332 231 I HN 0.455 nan 8.210 nan 0.000 0.458 232 S N 7.473 123.221 115.700 0.080 0.000 2.733 232 S HA 0.839 5.307 4.470 -0.002 0.000 0.294 232 S C -0.719 173.935 174.600 0.090 0.000 1.149 232 S CA -0.620 57.658 58.200 0.130 0.000 1.034 232 S CB 0.691 63.961 63.200 0.115 0.000 1.015 232 S HN 0.637 nan 8.310 nan 0.000 0.486 233 M N 3.219 122.881 119.600 0.103 0.000 2.721 233 M HA 0.699 5.178 4.480 -0.002 0.000 0.271 233 M C -1.929 174.440 176.300 0.114 0.000 1.259 233 M CA -0.855 54.504 55.300 0.097 0.000 0.835 233 M CB 2.002 34.666 32.600 0.108 0.000 1.689 233 M HN 0.645 nan 8.290 nan 0.000 0.470 234 Q N -0.451 119.410 119.800 0.102 0.000 2.959 234 Q HA 0.452 4.791 4.340 -0.002 0.000 0.288 234 Q C -1.899 174.149 176.000 0.079 0.000 0.911 234 Q CA -1.376 54.489 55.803 0.103 0.000 0.800 234 Q CB 1.144 29.929 28.738 0.078 0.000 1.645 234 Q HN 0.608 nan 8.270 nan 0.000 0.454 235 K N 0.574 121.022 120.400 0.081 0.000 2.276 235 K HA 0.636 4.955 4.320 -0.002 0.000 0.259 235 K C 0.657 177.288 176.600 0.052 0.000 1.001 235 K CA 1.336 57.661 56.287 0.064 0.000 0.927 235 K CB 0.548 33.086 32.500 0.064 0.000 0.969 235 K HN 1.003 nan 8.250 nan 0.000 0.490 236 G N -0.108 108.720 108.800 0.047 0.000 2.631 236 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.504 236 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.504 236 G C 0.261 175.188 174.900 0.044 0.000 1.306 236 G CA -0.363 44.763 45.100 0.043 0.000 0.897 236 G HN 0.674 nan 8.290 nan 0.000 0.520 237 G N -1.015 107.810 108.800 0.042 0.000 3.774 237 G HA2 0.422 4.381 3.960 -0.002 0.000 0.287 237 G HA3 0.422 4.381 3.960 -0.002 0.000 0.287 237 G C 0.235 175.156 174.900 0.035 0.000 1.030 237 G CA 0.980 46.103 45.100 0.039 0.000 0.824 237 G HN 0.754 nan 8.290 nan 0.000 0.518 238 D N 1.369 121.792 120.400 0.039 0.000 2.662 238 D HA 0.022 4.661 4.640 -0.002 0.000 0.228 238 D C 1.849 178.178 176.300 0.048 0.000 1.093 238 D CA -0.491 53.533 54.000 0.040 0.000 1.075 238 D CB 0.135 40.960 40.800 0.040 0.000 1.122 238 D HN 0.102 nan 8.370 nan 0.000 0.475 239 L N 2.655 123.902 121.223 0.040 0.000 2.079 239 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 239 L C 2.095 179.013 176.870 0.080 0.000 1.081 239 L CA 1.833 56.700 54.840 0.046 0.000 0.752 239 L CB -0.450 41.612 42.059 0.006 0.000 0.896 239 L HN 0.198 nan 8.230 nan 0.000 0.433 240 K N -1.305 119.136 120.400 0.069 0.000 2.001 240 K HA -0.211 4.108 4.320 -0.002 0.000 0.214 240 K C 1.926 178.593 176.600 0.112 0.000 1.050 240 K CA 2.344 58.689 56.287 0.097 0.000 0.934 240 K CB -0.364 32.179 32.500 0.071 0.000 0.718 240 K HN 0.423 nan 8.250 nan 0.000 0.443 241 T N 0.885 115.484 114.554 0.075 0.000 2.622 241 T HA -0.148 4.201 4.350 -0.002 0.000 0.266 241 T C 1.918 176.656 174.700 0.063 0.000 1.047 241 T CA 1.658 63.791 62.100 0.055 0.000 1.159 241 T CB -0.330 68.563 68.868 0.042 0.000 0.863 241 T HN 0.023 nan 8.240 nan 0.000 0.422 242 V N 0.543 120.505 119.914 0.081 0.000 2.231 242 V HA -0.256 3.862 4.120 -0.002 0.000 0.250 242 V C 2.039 178.200 176.094 0.112 0.000 1.058 242 V CA 2.146 64.500 62.300 0.090 0.000 1.022 242 V CB -0.781 31.100 31.823 0.097 0.000 0.640 242 V HN 0.488 nan 8.190 nan 0.000 0.445 243 Y N 1.310 121.614 120.300 0.006 0.000 2.097 243 Y HA -0.290 4.259 4.550 -0.002 0.000 0.282 243 Y C 2.593 178.449 175.900 -0.074 0.000 1.152 243 Y CA 2.398 60.495 58.100 -0.004 0.000 1.136 243 Y CB -0.454 38.031 38.460 0.040 0.000 0.975 243 Y HN 0.199 nan 8.280 nan 0.000 0.498 244 K N 0.813 121.219 120.400 0.011 0.000 2.020 244 K HA -0.263 4.056 4.320 -0.002 0.000 0.212 244 K C 2.410 178.881 176.600 -0.214 0.000 1.050 244 K CA 2.167 58.379 56.287 -0.125 0.000 0.929 244 K CB -0.595 31.892 32.500 -0.021 0.000 0.714 244 K HN 0.358 nan 8.250 nan 0.000 0.443 245 R N -0.015 120.408 120.500 -0.129 0.000 2.080 245 R HA -0.164 4.175 4.340 -0.002 0.000 0.236 245 R C 2.321 178.493 176.300 -0.213 0.000 1.137 245 R CA 1.838 57.850 56.100 -0.146 0.000 0.943 245 R CB -0.619 29.646 30.300 -0.059 0.000 0.846 245 R HN 0.324 nan 8.270 nan 0.000 0.431 246 L N 0.888 122.002 121.223 -0.181 0.000 2.042 246 L HA -0.164 4.174 4.340 -0.002 0.000 0.210 246 L C 2.195 178.801 176.870 -0.441 0.000 1.076 246 L CA 1.591 56.315 54.840 -0.194 0.000 0.749 246 L CB -0.460 41.522 42.059 -0.129 0.000 0.893 246 L HN 0.052 nan 8.230 nan 0.000 0.432 247 V N -0.503 118.958 119.914 -0.755 0.000 2.287 247 V HA -0.349 3.769 4.120 -0.002 0.000 0.248 247 V C 2.489 178.172 176.094 -0.685 0.000 1.053 247 V CA 2.342 63.924 62.300 -1.197 0.000 1.027 247 V CB -1.130 29.911 31.823 -1.304 0.000 0.646 247 V HN 0.599 nan 8.190 nan 0.000 0.447 248 T N 0.453 114.736 114.554 -0.452 0.000 2.607 248 T HA -0.254 4.095 4.350 -0.002 0.000 0.267 248 T C 2.068 176.614 174.700 -0.258 0.000 1.049 248 T CA 1.938 63.857 62.100 -0.301 0.000 1.162 248 T CB -0.635 68.084 68.868 -0.247 0.000 0.863 248 T HN 0.593 nan 8.240 nan 0.000 0.424 249 A N 1.091 123.733 122.820 -0.297 0.000 1.859 249 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 249 A C 2.643 180.191 177.584 -0.060 0.000 1.198 249 A CA 2.119 54.004 52.037 -0.254 0.000 0.629 249 A CB -1.297 17.519 19.000 -0.308 0.000 0.830 249 A HN 0.352 nan 8.150 nan 0.000 0.446 250 V N 0.677 120.564 119.914 -0.045 0.000 2.255 250 V HA -0.286 3.833 4.120 -0.002 0.000 0.247 250 V C 2.266 178.439 176.094 0.131 0.000 1.051 250 V CA 2.352 64.704 62.300 0.088 0.000 1.018 250 V CB -0.946 30.963 31.823 0.144 0.000 0.641 250 V HN 0.537 nan 8.190 nan 0.000 0.445 251 D N 0.079 120.511 120.400 0.054 0.000 2.133 251 D HA -0.200 4.439 4.640 -0.002 0.000 0.195 251 D C 2.075 178.414 176.300 0.065 0.000 0.997 251 D CA 1.804 55.867 54.000 0.106 0.000 0.840 251 D CB -0.398 40.422 40.800 0.033 0.000 0.947 251 D HN 0.469 nan 8.370 nan 0.000 0.452 252 N N 1.134 119.837 118.700 0.005 0.000 2.039 252 N HA -0.124 4.615 4.740 -0.002 0.000 0.193 252 N C 1.985 177.510 175.510 0.024 0.000 1.044 252 N CA 0.973 54.020 53.050 -0.005 0.000 0.847 252 N CB -0.491 37.966 38.487 -0.049 0.000 1.030 252 N HN 0.162 nan 8.380 nan 0.000 0.422 253 I N 0.754 121.363 120.570 0.065 0.000 2.264 253 I HA -0.228 3.941 4.170 -0.002 0.000 0.248 253 I C 1.902 178.063 176.117 0.073 0.000 1.111 253 I CA 1.225 62.588 61.300 0.104 0.000 1.382 253 I CB -0.375 37.762 38.000 0.229 0.000 1.060 253 I HN 0.305 nan 8.210 nan 0.000 0.418 254 E N 0.469 120.761 120.200 0.152 0.000 2.265 254 E HA -0.183 4.166 4.350 -0.002 0.000 0.196 254 E C 2.119 178.708 176.600 -0.020 0.000 0.996 254 E CA 1.477 57.934 56.400 0.095 0.000 0.832 254 E CB -0.096 29.756 29.700 0.254 0.000 0.756 254 E HN 0.560 nan 8.360 nan 0.000 0.491 255 S N 0.140 115.838 115.700 -0.002 0.000 2.562 255 S HA 0.033 4.502 4.470 -0.002 0.000 0.221 255 S C 1.530 176.096 174.600 -0.056 0.000 0.975 255 S CA 0.307 58.496 58.200 -0.018 0.000 0.918 255 S CB 0.206 63.405 63.200 -0.001 0.000 0.772 255 S HN 0.111 nan 8.310 nan 0.000 0.531 256 K N -0.102 120.244 120.400 -0.090 0.000 2.387 256 K HA 0.420 4.739 4.320 -0.002 0.000 0.197 256 K C -0.139 176.361 176.600 -0.167 0.000 1.127 256 K CA 0.168 56.394 56.287 -0.102 0.000 0.950 256 K CB 0.343 32.797 32.500 -0.076 0.000 1.017 256 K HN 0.264 nan 8.250 nan 0.000 0.519 257 L N 3.397 124.435 121.223 -0.309 0.000 2.346 257 L HA 0.387 4.725 4.340 -0.002 0.000 0.276 257 L C -2.486 173.971 176.870 -0.687 0.000 1.006 257 L CA -2.302 52.262 54.840 -0.459 0.000 0.817 257 L CB 1.757 43.514 42.059 -0.503 0.000 1.272 257 L HN -0.109 nan 8.230 nan 0.000 0.421 258 P HA 0.212 nan 4.420 nan 0.000 0.286 258 P C -1.142 176.113 177.300 -0.075 0.000 1.321 258 P CA 0.059 63.039 63.100 -0.200 0.000 0.790 258 P CB 0.159 31.829 31.700 -0.050 0.000 0.897 259 F N 0.631 120.695 119.950 0.189 0.000 2.421 259 F HA 0.233 4.759 4.527 -0.002 0.000 0.337 259 F C 1.180 177.151 175.800 0.285 0.000 1.105 259 F CA -1.056 57.093 58.000 0.248 0.000 1.049 259 F CB 1.459 40.627 39.000 0.280 0.000 1.139 259 F HN 0.160 nan 8.300 nan 0.000 0.479 260 S N 2.277 118.257 115.700 0.468 0.000 2.516 260 S HA 0.023 4.492 4.470 -0.002 0.000 0.282 260 S C -0.564 174.241 174.600 0.341 0.000 1.286 260 S CA -0.085 58.309 58.200 0.324 0.000 1.066 260 S CB -0.152 63.189 63.200 0.236 0.000 0.884 260 S HN 0.458 nan 8.310 nan 0.000 0.491 261 H N 2.011 121.147 119.070 0.109 0.000 2.689 261 H HA 0.369 4.923 4.556 -0.002 0.000 0.346 261 H C -1.542 173.759 175.328 -0.045 0.000 1.037 261 H CA -0.698 55.302 56.048 -0.080 0.000 1.234 261 H CB 1.492 31.099 29.762 -0.259 0.000 1.572 261 H HN 0.600 nan 8.280 nan 0.000 0.524 262 D N 2.479 122.752 120.400 -0.213 0.000 2.193 262 D HA 0.059 4.698 4.640 -0.002 0.000 0.244 262 D C 0.937 177.217 176.300 -0.035 0.000 1.064 262 D CA -0.378 53.605 54.000 -0.027 0.000 0.845 262 D CB 1.374 42.202 40.800 0.046 0.000 1.148 262 D HN 0.613 nan 8.370 nan 0.000 0.464 263 D N 2.310 122.746 120.400 0.059 0.000 2.228 263 D HA -0.202 4.437 4.640 -0.002 0.000 0.203 263 D C 1.508 177.794 176.300 -0.022 0.000 0.988 263 D CA 1.373 55.404 54.000 0.051 0.000 0.864 263 D CB 0.345 41.153 40.800 0.013 0.000 0.928 263 D HN 0.385 nan 8.370 nan 0.000 0.469 264 R N -1.484 118.933 120.500 -0.138 0.000 2.140 264 R HA 0.103 4.442 4.340 -0.002 0.000 0.200 264 R C 1.355 177.534 176.300 -0.201 0.000 1.069 264 R CA 0.124 56.083 56.100 -0.235 0.000 1.088 264 R CB -0.176 29.811 30.300 -0.523 0.000 1.012 264 R HN 0.167 nan 8.270 nan 0.000 0.500 265 F N 1.490 121.380 119.950 -0.099 0.000 2.773 265 F HA 0.278 4.803 4.527 -0.002 0.000 0.304 265 F C 1.467 176.993 175.800 -0.456 0.000 1.129 265 F CA 0.195 58.024 58.000 -0.285 0.000 1.378 265 F CB 0.520 39.288 39.000 -0.386 0.000 1.095 265 F HN 0.390 nan 8.300 nan 0.000 0.565 266 G N 1.013 109.604 108.800 -0.348 0.000 2.566 266 G HA2 -0.336 3.622 3.960 -0.002 0.000 0.280 266 G HA3 -0.336 3.622 3.960 -0.002 0.000 0.280 266 G C -0.250 174.119 174.900 -0.885 0.000 1.225 266 G CA -0.507 44.150 45.100 -0.739 0.000 0.966 266 G HN 0.116 nan 8.290 nan 0.000 0.560 267 F N 1.375 121.058 119.950 -0.445 0.000 2.506 267 F HA 0.482 5.008 4.527 -0.002 0.000 0.371 267 F C 1.379 177.081 175.800 -0.163 0.000 1.078 267 F CA -0.319 57.553 58.000 -0.213 0.000 1.195 267 F CB 0.532 39.477 39.000 -0.093 0.000 1.099 267 F HN 0.331 nan 8.300 nan 0.000 0.548 268 L N 3.612 124.899 121.223 0.106 0.000 2.426 268 L HA 0.364 4.703 4.340 -0.002 0.000 0.271 268 L C 0.473 177.470 176.870 0.213 0.000 1.169 268 L CA -0.169 54.750 54.840 0.132 0.000 0.836 268 L CB 0.705 42.934 42.059 0.283 0.000 1.112 268 L HN 0.723 nan 8.230 nan 0.000 0.465 269 T N -1.883 112.740 114.554 0.115 0.000 2.865 269 T HA 0.283 4.632 4.350 -0.002 0.000 0.294 269 T C 0.405 174.842 174.700 -0.438 0.000 1.119 269 T CA -0.667 61.431 62.100 -0.002 0.000 1.007 269 T CB 1.166 70.018 68.868 -0.026 0.000 1.225 269 T HN 0.345 nan 8.240 nan 0.000 0.515 270 F N 1.603 121.086 119.950 -0.778 0.000 2.216 270 F HA 0.406 4.931 4.527 -0.002 0.000 0.300 270 F C 0.913 176.486 175.800 -0.378 0.000 1.085 270 F CA 0.548 57.938 58.000 -1.017 0.000 1.326 270 F CB -0.774 38.012 39.000 -0.357 0.000 1.027 270 F HN 0.896 nan 8.300 nan 0.000 0.497 271 A N 0.524 123.218 122.820 -0.210 0.000 2.340 271 A HA 0.517 4.836 4.320 -0.002 0.000 0.331 271 A C -1.761 175.759 177.584 -0.105 0.000 1.140 271 A CA -1.229 50.653 52.037 -0.260 0.000 0.801 271 A CB 0.540 19.378 19.000 -0.270 0.000 1.234 271 A HN 0.072 nan 8.150 nan 0.000 0.469 272 P HA -0.131 nan 4.420 nan 0.000 0.221 272 P C 1.229 178.499 177.300 -0.049 0.000 1.150 272 P CA 1.958 65.070 63.100 0.019 0.000 0.800 272 P CB -0.159 31.642 31.700 0.169 0.000 0.787 273 T N -4.234 110.151 114.554 -0.282 0.000 3.055 273 T HA 0.043 4.392 4.350 -0.002 0.000 0.265 273 T C 1.385 176.078 174.700 -0.012 0.000 1.111 273 T CA 0.630 62.464 62.100 -0.443 0.000 1.118 273 T CB -0.757 67.584 68.868 -0.880 0.000 0.909 273 T HN 0.002 nan 8.240 nan 0.000 0.501 274 N N 0.780 119.460 118.700 -0.035 0.000 2.235 274 N HA 0.340 5.079 4.740 -0.002 0.000 0.209 274 N C 0.125 175.600 175.510 -0.059 0.000 1.122 274 N CA -0.093 52.955 53.050 -0.004 0.000 0.845 274 N CB 0.294 38.776 38.487 -0.009 0.000 1.004 274 N HN 0.451 nan 8.380 nan 0.000 0.499 275 L N -0.637 120.507 121.223 -0.131 0.000 2.475 275 L HA 0.289 4.628 4.340 -0.002 0.000 0.250 275 L C 1.800 178.439 176.870 -0.385 0.000 1.224 275 L CA 0.334 55.002 54.840 -0.288 0.000 0.821 275 L CB 0.100 41.895 42.059 -0.441 0.000 1.141 275 L HN 0.249 nan 8.230 nan 0.000 0.494 276 G N 0.257 108.744 108.800 -0.521 0.000 2.950 276 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.299 276 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.299 276 G C 0.844 175.414 174.900 -0.551 0.000 1.310 276 G CA 0.680 45.178 45.100 -1.004 0.000 0.994 276 G HN 0.769 nan 8.290 nan 0.000 0.575 277 T N -1.349 113.050 114.554 -0.258 0.000 3.054 277 T HA 0.263 4.612 4.350 -0.002 0.000 0.259 277 T C 2.128 176.840 174.700 0.019 0.000 1.092 277 T CA 2.434 64.552 62.100 0.029 0.000 1.121 277 T CB -0.541 68.389 68.868 0.105 0.000 0.912 277 T HN 2.761 nan 8.240 nan 0.000 0.489 278 T N -0.839 113.701 114.554 -0.023 0.000 6.387 278 T HA -0.307 4.042 4.350 -0.002 0.000 0.290 278 T C -0.007 174.710 174.700 0.029 0.000 1.901 278 T CA 1.158 63.253 62.100 -0.008 0.000 3.035 278 T CB -2.727 66.119 68.868 -0.037 0.000 1.917 278 T HN 0.741 nan 8.240 nan 0.000 1.121 279 M N 1.057 120.697 119.600 0.066 0.000 2.188 279 M HA 0.525 5.004 4.480 -0.002 0.000 0.357 279 M C 0.133 176.491 176.300 0.096 0.000 1.204 279 M CA -0.706 54.656 55.300 0.103 0.000 1.095 279 M CB 0.848 33.548 32.600 0.167 0.000 1.604 279 M HN 0.369 nan 8.290 nan 0.000 0.464 280 R N 4.086 124.634 120.500 0.080 0.000 2.412 280 R HA 0.599 4.937 4.340 -0.002 0.000 0.304 280 R C -1.651 174.685 176.300 0.059 0.000 1.066 280 R CA -0.292 55.848 56.100 0.067 0.000 0.923 280 R CB 1.221 31.551 30.300 0.050 0.000 1.156 280 R HN 0.816 nan 8.270 nan 0.000 0.513 281 A N 2.950 125.807 122.820 0.061 0.000 2.252 281 A HA 0.503 4.821 4.320 -0.002 0.000 0.309 281 A C -0.309 177.290 177.584 0.025 0.000 1.285 281 A CA -0.367 51.700 52.037 0.050 0.000 0.900 281 A CB 0.740 19.763 19.000 0.040 0.000 1.157 281 A HN 0.782 nan 8.150 nan 0.000 0.536 282 S N 1.138 116.847 115.700 0.015 0.000 2.704 282 S HA 0.875 5.343 4.470 -0.002 0.000 0.296 282 S C -0.471 174.128 174.600 -0.003 0.000 1.138 282 S CA -0.047 58.158 58.200 0.008 0.000 0.875 282 S CB 1.445 64.649 63.200 0.006 0.000 1.151 282 S HN 1.949 nan 8.310 nan 0.000 0.500 283 V N -1.630 118.295 119.914 0.018 0.000 3.012 283 V HA 0.588 4.707 4.120 -0.002 0.000 0.307 283 V C -1.286 174.883 176.094 0.125 0.000 1.166 283 V CA -0.817 61.503 62.300 0.033 0.000 0.974 283 V CB 1.329 33.175 31.823 0.039 0.000 1.040 283 V HN 1.104 nan 8.190 nan 0.000 0.428 284 H N 3.722 122.784 119.070 -0.012 0.000 2.597 284 H HA 0.634 5.189 4.556 -0.002 0.000 0.303 284 H C -0.901 174.439 175.328 0.020 0.000 1.057 284 H CA -0.533 55.500 56.048 -0.024 0.000 1.261 284 H CB 1.500 31.206 29.762 -0.093 0.000 1.397 284 H HN 0.575 nan 8.280 nan 0.000 0.461 285 I N 3.078 123.737 120.570 0.150 0.000 2.785 285 I HA 0.222 4.391 4.170 -0.002 0.000 0.302 285 I C -0.879 175.331 176.117 0.156 0.000 1.069 285 I CA -0.734 60.648 61.300 0.137 0.000 1.045 285 I CB 2.244 40.305 38.000 0.103 0.000 1.236 285 I HN 0.687 nan 8.210 nan 0.000 0.429 286 Q N 6.786 126.693 119.800 0.180 0.000 2.341 286 Q HA 0.512 4.851 4.340 -0.002 0.000 0.268 286 Q C -1.214 174.938 176.000 0.253 0.000 1.013 286 Q CA -0.399 55.520 55.803 0.194 0.000 0.798 286 Q CB 2.339 31.158 28.738 0.134 0.000 1.253 286 Q HN 0.470 nan 8.270 nan 0.000 0.457 287 L N 4.840 126.168 121.223 0.175 0.000 2.637 287 L HA 0.264 4.603 4.340 -0.002 0.000 0.241 287 L C -1.603 175.321 176.870 0.091 0.000 1.398 287 L CA -1.503 53.401 54.840 0.107 0.000 0.895 287 L CB 0.785 42.821 42.059 -0.039 0.000 1.183 287 L HN 0.421 nan 8.230 nan 0.000 0.497 288 P HA -0.263 nan 4.420 nan 0.000 0.217 288 P C 1.020 178.357 177.300 0.062 0.000 1.158 288 P CA 1.744 64.902 63.100 0.097 0.000 0.887 288 P CB 0.392 32.150 31.700 0.097 0.000 0.792 289 K N -0.593 119.840 120.400 0.055 0.000 2.031 289 K HA 0.025 4.344 4.320 -0.002 0.000 0.205 289 K C 2.443 179.040 176.600 -0.004 0.000 1.049 289 K CA 0.975 57.278 56.287 0.026 0.000 0.939 289 K CB -0.466 32.050 32.500 0.026 0.000 0.717 289 K HN 0.170 nan 8.250 nan 0.000 0.438 290 L N 0.438 121.644 121.223 -0.028 0.000 2.313 290 L HA 0.006 4.345 4.340 -0.002 0.000 0.214 290 L C 1.461 178.282 176.870 -0.081 0.000 1.119 290 L CA 0.160 54.963 54.840 -0.061 0.000 0.809 290 L CB -0.096 41.904 42.059 -0.098 0.000 0.933 290 L HN 0.080 nan 8.230 nan 0.000 0.449 291 A N -0.460 122.317 122.820 -0.071 0.000 3.181 291 A HA 0.122 4.441 4.320 -0.002 0.000 0.293 291 A C 1.221 178.805 177.584 -0.000 0.000 1.346 291 A CA -0.147 51.829 52.037 -0.102 0.000 1.018 291 A CB -0.163 18.761 19.000 -0.127 0.000 1.093 291 A HN 0.001 nan 8.150 nan 0.000 0.629 292 K N 0.684 121.082 120.400 -0.004 0.000 2.476 292 K HA 0.095 4.414 4.320 -0.002 0.000 0.196 292 K C -0.767 175.845 176.600 0.020 0.000 1.025 292 K CA 0.451 56.749 56.287 0.019 0.000 1.138 292 K CB -0.119 32.388 32.500 0.010 0.000 0.860 292 K HN 0.497 nan 8.250 nan 0.000 0.515 293 D N -1.196 119.211 120.400 0.012 0.000 2.127 293 D HA 0.036 4.675 4.640 -0.002 0.000 0.167 293 D C 0.261 176.559 176.300 -0.003 0.000 1.210 293 D CA -0.218 53.792 54.000 0.018 0.000 0.976 293 D CB 0.287 41.092 40.800 0.007 0.000 1.975 293 D HN 0.020 nan 8.370 nan 0.000 0.527 294 R N 3.033 123.558 120.500 0.042 0.000 2.198 294 R HA -0.256 4.082 4.340 -0.002 0.000 0.258 294 R C 1.687 177.972 176.300 -0.025 0.000 1.173 294 R CA 1.792 57.901 56.100 0.016 0.000 0.991 294 R CB 0.122 30.523 30.300 0.169 0.000 0.879 294 R HN 0.316 nan 8.270 nan 0.000 0.460 295 K N 0.648 121.046 120.400 -0.003 0.000 2.031 295 K HA -0.093 4.225 4.320 -0.002 0.000 0.205 295 K C 1.985 178.569 176.600 -0.026 0.000 1.049 295 K CA 1.742 58.025 56.287 -0.008 0.000 0.939 295 K CB -0.220 32.282 32.500 0.003 0.000 0.717 295 K HN 0.274 nan 8.250 nan 0.000 0.438 296 V N 0.164 120.060 119.914 -0.030 0.000 2.490 296 V HA -0.176 3.943 4.120 -0.002 0.000 0.250 296 V C 2.355 178.417 176.094 -0.055 0.000 1.061 296 V CA 1.391 63.670 62.300 -0.034 0.000 1.064 296 V CB -0.721 31.085 31.823 -0.028 0.000 0.670 296 V HN 0.195 nan 8.190 nan 0.000 0.461 297 L N 1.033 122.198 121.223 -0.098 0.000 2.056 297 L HA -0.031 4.308 4.340 -0.002 0.000 0.207 297 L C 2.534 179.340 176.870 -0.107 0.000 1.078 297 L CA 2.106 56.856 54.840 -0.150 0.000 0.749 297 L CB -0.838 41.034 42.059 -0.310 0.000 0.901 297 L HN 0.382 nan 8.230 nan 0.000 0.433 298 E N -0.579 119.570 120.200 -0.085 0.000 2.153 298 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 298 E C 1.616 178.204 176.600 -0.021 0.000 0.988 298 E CA 1.200 57.573 56.400 -0.046 0.000 0.811 298 E CB -0.064 29.620 29.700 -0.027 0.000 0.746 298 E HN 0.599 nan 8.360 nan 0.000 0.466 299 D N 0.389 120.778 120.400 -0.019 0.000 2.183 299 D HA -0.106 4.533 4.640 -0.002 0.000 0.203 299 D C 1.944 178.251 176.300 0.012 0.000 0.969 299 D CA 0.621 54.616 54.000 -0.008 0.000 0.842 299 D CB 0.137 40.930 40.800 -0.012 0.000 0.957 299 D HN 0.145 nan 8.370 nan 0.000 0.484 300 I N 1.638 122.223 120.570 0.024 0.000 2.133 300 I HA -0.175 3.994 4.170 -0.002 0.000 0.238 300 I C 2.660 178.894 176.117 0.197 0.000 1.074 300 I CA 0.662 62.018 61.300 0.094 0.000 1.342 300 I CB -1.345 36.685 38.000 0.049 0.000 1.053 300 I HN -0.133 nan 8.210 nan 0.000 0.404 301 A N 1.381 124.261 122.820 0.100 0.000 1.917 301 A HA -0.248 4.071 4.320 -0.002 0.000 0.219 301 A C 2.531 180.203 177.584 0.147 0.000 1.182 301 A CA 2.691 54.798 52.037 0.117 0.000 0.633 301 A CB -1.006 17.997 19.000 0.004 0.000 0.819 301 A HN 0.594 nan 8.150 nan 0.000 0.448 302 S N -0.236 115.501 115.700 0.062 0.000 2.419 302 S HA -0.182 4.287 4.470 -0.002 0.000 0.235 302 S C 1.701 176.294 174.600 -0.011 0.000 1.019 302 S CA 1.423 59.631 58.200 0.013 0.000 0.982 302 S CB -0.310 62.881 63.200 -0.015 0.000 0.789 302 S HN 0.501 nan 8.310 nan 0.000 0.490 303 K N 0.552 120.938 120.400 -0.023 0.000 2.283 303 K HA 0.091 4.410 4.320 -0.002 0.000 0.202 303 K C 0.455 176.828 176.600 -0.378 0.000 1.048 303 K CA 0.708 56.863 56.287 -0.220 0.000 0.948 303 K CB -0.400 31.901 32.500 -0.332 0.000 0.742 303 K HN 0.600 nan 8.250 nan 0.000 0.458 304 F N 0.756 120.675 119.950 -0.051 0.000 2.647 304 F HA 0.207 4.733 4.527 -0.002 0.000 0.300 304 F C -0.060 175.708 175.800 -0.053 0.000 1.106 304 F CA -0.530 57.440 58.000 -0.050 0.000 1.313 304 F CB -0.610 38.358 39.000 -0.053 0.000 1.007 304 F HN 0.073 nan 8.300 nan 0.000 0.536 305 N N 0.814 119.547 118.700 0.055 0.000 2.725 305 N HA -0.206 4.533 4.740 -0.002 0.000 0.249 305 N C -0.668 174.850 175.510 0.013 0.000 1.103 305 N CA -0.023 53.028 53.050 0.002 0.000 0.707 305 N CB -1.279 37.203 38.487 -0.010 0.000 1.043 305 N HN 0.269 nan 8.380 nan 0.000 0.553 306 L N 0.408 121.659 121.223 0.048 0.000 2.331 306 L HA 0.424 4.763 4.340 -0.002 0.000 0.275 306 L C 0.369 177.242 176.870 0.005 0.000 1.022 306 L CA -0.545 54.311 54.840 0.026 0.000 0.812 306 L CB 1.736 43.812 42.059 0.029 0.000 1.257 306 L HN 0.155 nan 8.230 nan 0.000 0.435 307 Q N 1.141 120.944 119.800 0.005 0.000 2.345 307 Q HA 0.583 4.922 4.340 -0.002 0.000 0.268 307 Q C -1.640 174.371 176.000 0.018 0.000 1.054 307 Q CA -0.695 55.112 55.803 0.007 0.000 0.835 307 Q CB 2.590 31.340 28.738 0.020 0.000 1.339 307 Q HN 0.436 nan 8.270 nan 0.000 0.447 308 V N 3.698 123.624 119.914 0.020 0.000 2.459 308 V HA 0.597 4.715 4.120 -0.002 0.000 0.295 308 V C -0.275 175.864 176.094 0.076 0.000 1.029 308 V CA -0.557 61.773 62.300 0.050 0.000 0.874 308 V CB 1.599 33.435 31.823 0.021 0.000 0.985 308 V HN 0.790 nan 8.190 nan 0.000 0.438 309 R N 1.697 122.263 120.500 0.111 0.000 2.867 309 R HA 0.691 5.030 4.340 -0.002 0.000 0.268 309 R C 0.264 176.619 176.300 0.092 0.000 1.014 309 R CA -0.615 55.533 56.100 0.079 0.000 0.946 309 R CB 1.992 32.325 30.300 0.054 0.000 1.208 309 R HN 0.876 nan 8.270 nan 0.000 0.477 310 G N -0.501 108.323 108.800 0.039 0.000 2.653 310 G HA2 0.053 4.012 3.960 -0.002 0.000 0.265 310 G HA3 0.053 4.012 3.960 -0.002 0.000 0.265 310 G C 0.537 175.397 174.900 -0.067 0.000 1.237 310 G CA -0.355 44.724 45.100 -0.036 0.000 0.946 310 G HN 0.532 nan 8.290 nan 0.000 0.522 311 T N -0.146 114.307 114.554 -0.167 0.000 2.915 311 T HA -0.080 4.268 4.350 -0.002 0.000 0.269 311 T C 2.014 176.718 174.700 0.007 0.000 1.071 311 T CA 1.012 62.959 62.100 -0.257 0.000 1.132 311 T CB -0.051 68.652 68.868 -0.275 0.000 0.878 311 T HN 0.444 nan 8.240 nan 0.000 0.479 312 R N 0.807 121.364 120.500 0.096 0.000 2.427 312 R HA 0.465 4.804 4.340 -0.002 0.000 0.262 312 R C 1.003 177.422 176.300 0.197 0.000 0.943 312 R CA -0.034 56.185 56.100 0.200 0.000 1.081 312 R CB 0.543 30.927 30.300 0.139 0.000 1.166 312 R HN 0.392 nan 8.270 nan 0.000 0.534 313 G N 1.720 110.620 108.800 0.167 0.000 2.434 313 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.671 313 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.671 313 G C -0.948 174.007 174.900 0.092 0.000 1.280 313 G CA -0.849 44.346 45.100 0.159 0.000 0.975 313 G HN 0.346 nan 8.290 nan 0.000 0.510 314 E N -0.790 119.434 120.200 0.039 0.000 2.438 314 E HA 0.319 4.668 4.350 -0.002 0.000 0.261 314 E C 0.512 177.071 176.600 -0.069 0.000 1.103 314 E CA 0.502 56.823 56.400 -0.131 0.000 0.959 314 E CB 0.027 29.535 29.700 -0.321 0.000 0.958 314 E HN 1.145 nan 8.360 nan 0.000 0.447 315 H N -1.570 117.522 119.070 0.037 0.000 2.861 315 H HA -0.193 4.361 4.556 -0.002 0.000 0.289 315 H C -0.458 174.926 175.328 0.094 0.000 1.176 315 H CA 1.057 57.151 56.048 0.076 0.000 1.146 315 H CB -1.972 27.879 29.762 0.148 0.000 1.330 315 H HN 0.793 nan 8.280 nan 0.000 0.379 316 T N -2.955 111.680 114.554 0.134 0.000 2.901 316 T HA 0.554 4.902 4.350 -0.002 0.000 0.293 316 T C -0.054 174.673 174.700 0.045 0.000 1.084 316 T CA -1.325 60.831 62.100 0.094 0.000 1.008 316 T CB 3.199 72.117 68.868 0.083 0.000 1.170 316 T HN 0.131 nan 8.240 nan 0.000 0.509 317 E N 1.259 121.467 120.200 0.013 0.000 2.314 317 E HA 0.422 4.770 4.350 -0.002 0.000 0.262 317 E C 0.131 176.657 176.600 -0.124 0.000 1.093 317 E CA -0.444 55.937 56.400 -0.031 0.000 0.908 317 E CB 1.462 31.148 29.700 -0.024 0.000 1.091 317 E HN 0.839 nan 8.360 nan 0.000 0.425 318 S N 0.390 115.942 115.700 -0.246 0.000 2.523 318 S HA 0.262 4.730 4.470 -0.002 0.000 0.275 318 S C -0.133 174.274 174.600 -0.322 0.000 1.281 318 S CA -0.622 57.279 58.200 -0.498 0.000 1.050 318 S CB 0.610 63.073 63.200 -1.229 0.000 0.937 318 S HN 0.315 nan 8.310 nan 0.000 0.492 319 E N 1.644 121.679 120.200 -0.274 0.000 2.092 319 E HA 0.509 4.858 4.350 -0.002 0.000 0.271 319 E C 0.550 177.056 176.600 -0.157 0.000 0.919 319 E CA -0.507 55.793 56.400 -0.166 0.000 0.760 319 E CB 1.074 30.709 29.700 -0.107 0.000 1.106 319 E HN 1.112 nan 8.360 nan 0.000 0.408 320 G N 2.770 111.501 108.800 -0.116 0.000 2.295 320 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.287 320 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.287 320 G C 0.894 175.746 174.900 -0.079 0.000 1.055 320 G CA 0.435 45.487 45.100 -0.079 0.000 0.922 320 G HN 1.112 nan 8.290 nan 0.000 0.503 321 G N -2.958 105.778 108.800 -0.106 0.000 2.189 321 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.267 321 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.267 321 G C 0.542 175.413 174.900 -0.047 0.000 0.975 321 G CA 0.671 45.756 45.100 -0.025 0.000 0.644 321 G HN 1.748 nan 8.290 nan 0.000 0.537 322 V N 1.301 121.095 119.914 -0.200 0.000 2.389 322 V HA 0.549 4.668 4.120 -0.002 0.000 0.264 322 V C 0.156 176.036 176.094 -0.358 0.000 1.049 322 V CA -0.478 61.701 62.300 -0.203 0.000 0.932 322 V CB 0.231 31.900 31.823 -0.258 0.000 1.011 322 V HN 0.251 nan 8.190 nan 0.000 0.475 323 Y N 1.964 122.187 120.300 -0.128 0.000 2.528 323 Y HA 0.470 5.019 4.550 -0.002 0.000 0.335 323 Y C 0.374 176.242 175.900 -0.052 0.000 1.093 323 Y CA -1.038 57.005 58.100 -0.096 0.000 1.134 323 Y CB 1.384 39.820 38.460 -0.040 0.000 1.253 323 Y HN 0.516 nan 8.280 nan 0.000 0.478 324 D N 2.617 123.128 120.400 0.184 0.000 2.412 324 D HA 0.260 4.899 4.640 -0.002 0.000 0.224 324 D C -1.240 175.151 176.300 0.151 0.000 1.093 324 D CA -0.115 54.021 54.000 0.227 0.000 0.850 324 D CB 0.369 41.295 40.800 0.210 0.000 1.046 324 D HN 0.278 nan 8.370 nan 0.000 0.507 325 I N 2.851 123.488 120.570 0.113 0.000 2.433 325 I HA 0.355 4.523 4.170 -0.002 0.000 0.292 325 I C 0.463 176.600 176.117 0.034 0.000 1.001 325 I CA -0.670 60.660 61.300 0.050 0.000 1.119 325 I CB 0.974 38.978 38.000 0.006 0.000 1.289 325 I HN 0.402 nan 8.210 nan 0.000 0.438 326 S N 4.769 120.484 115.700 0.026 0.000 2.656 326 S HA 0.488 4.956 4.470 -0.002 0.000 0.273 326 S C -0.882 173.730 174.600 0.020 0.000 1.168 326 S CA -1.073 57.141 58.200 0.022 0.000 0.817 326 S CB 2.035 65.256 63.200 0.035 0.000 1.146 326 S HN 0.629 nan 8.310 nan 0.000 0.475 327 N N 0.647 119.360 118.700 0.022 0.000 2.497 327 N HA 0.091 4.829 4.740 -0.002 0.000 0.268 327 N C 0.356 175.888 175.510 0.036 0.000 1.171 327 N CA -0.384 52.680 53.050 0.023 0.000 0.948 327 N CB 1.430 39.932 38.487 0.025 0.000 1.069 327 N HN 0.855 nan 8.380 nan 0.000 0.460 328 K N 2.915 123.316 120.400 0.003 0.000 2.044 328 K HA -0.011 4.307 4.320 -0.002 0.000 0.204 328 K C 0.247 176.840 176.600 -0.012 0.000 1.049 328 K CA 0.350 56.618 56.287 -0.031 0.000 0.945 328 K CB 0.201 32.596 32.500 -0.175 0.000 0.724 328 K HN 0.523 nan 8.250 nan 0.000 0.440 329 R N 0.702 121.192 120.500 -0.017 0.000 2.491 329 R HA 0.110 4.448 4.340 -0.002 0.000 0.283 329 R C 0.756 177.186 176.300 0.216 0.000 1.072 329 R CA 0.210 56.382 56.100 0.121 0.000 1.048 329 R CB 0.679 31.024 30.300 0.074 0.000 0.983 329 R HN 0.248 nan 8.270 nan 0.000 0.450 330 R N 1.128 121.837 120.500 0.348 0.000 2.576 330 R HA 0.143 4.482 4.340 -0.002 0.000 0.237 330 R C -0.414 175.824 176.300 -0.104 0.000 0.917 330 R CA -0.277 55.904 56.100 0.134 0.000 1.002 330 R CB 0.479 30.883 30.300 0.174 0.000 1.428 330 R HN 0.285 nan 8.270 nan 0.000 0.603 331 L N -0.057 120.908 121.223 -0.430 0.000 2.322 331 L HA 0.604 4.943 4.340 -0.002 0.000 0.281 331 L C 0.472 177.187 176.870 -0.259 0.000 1.014 331 L CA 0.546 55.020 54.840 -0.609 0.000 0.815 331 L CB 1.935 43.215 42.059 -1.298 0.000 1.247 331 L HN 0.337 nan 8.230 nan 0.000 0.421 332 G N 3.855 112.726 108.800 0.119 0.000 2.179 332 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.220 332 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.220 332 G C -0.474 174.505 174.900 0.132 0.000 0.990 332 G CA 0.179 45.415 45.100 0.227 0.000 0.646 332 G HN 1.113 nan 8.290 nan 0.000 0.517 333 L N -2.230 119.054 121.223 0.102 0.000 2.479 333 L HA 0.949 5.287 4.340 -0.002 0.000 0.255 333 L C 0.244 177.151 176.870 0.062 0.000 1.026 333 L CA -0.575 54.299 54.840 0.057 0.000 0.842 333 L CB 1.306 43.411 42.059 0.077 0.000 1.444 333 L HN 0.335 nan 8.230 nan 0.000 0.409 334 T N -2.796 111.786 114.554 0.047 0.000 2.816 334 T HA 0.297 4.645 4.350 -0.002 0.000 0.282 334 T C 0.764 175.548 174.700 0.140 0.000 0.993 334 T CA -0.088 62.056 62.100 0.073 0.000 0.994 334 T CB 1.400 70.324 68.868 0.093 0.000 1.025 334 T HN 0.774 nan 8.240 nan 0.000 0.529 335 E N -0.164 120.118 120.200 0.137 0.000 2.070 335 E HA -0.105 4.244 4.350 -0.002 0.000 0.197 335 E C 1.592 178.374 176.600 0.303 0.000 1.004 335 E CA 1.518 58.043 56.400 0.209 0.000 0.805 335 E CB -0.709 29.056 29.700 0.110 0.000 0.744 335 E HN 0.760 nan 8.360 nan 0.000 0.451 336 Y N 1.546 121.970 120.300 0.207 0.000 2.128 336 Y HA -0.287 4.262 4.550 -0.002 0.000 0.284 336 Y C 2.038 177.970 175.900 0.054 0.000 1.154 336 Y CA 2.029 60.217 58.100 0.147 0.000 1.149 336 Y CB -0.215 38.330 38.460 0.142 0.000 0.976 336 Y HN 0.082 nan 8.280 nan 0.000 0.505 337 Q N -0.382 119.437 119.800 0.032 0.000 2.124 337 Q HA -0.172 4.167 4.340 -0.002 0.000 0.202 337 Q C 2.519 178.468 176.000 -0.087 0.000 0.977 337 Q CA 1.279 57.043 55.803 -0.065 0.000 0.850 337 Q CB -0.373 28.392 28.738 0.045 0.000 0.901 337 Q HN 0.606 nan 8.270 nan 0.000 0.429 338 A N 0.592 123.406 122.820 -0.010 0.000 1.845 338 A HA -0.167 4.152 4.320 -0.002 0.000 0.215 338 A C 2.262 179.815 177.584 -0.052 0.000 1.195 338 A CA 1.563 53.605 52.037 0.009 0.000 0.616 338 A CB -1.158 17.890 19.000 0.080 0.000 0.832 338 A HN 0.282 nan 8.150 nan 0.000 0.443 339 V N 0.108 119.966 119.914 -0.094 0.000 2.469 339 V HA -0.232 3.886 4.120 -0.002 0.000 0.251 339 V C 2.548 178.489 176.094 -0.255 0.000 1.064 339 V CA 2.286 64.469 62.300 -0.196 0.000 1.066 339 V CB -0.791 30.761 31.823 -0.452 0.000 0.667 339 V HN 0.501 nan 8.190 nan 0.000 0.461 340 R N -0.079 120.221 120.500 -0.333 0.000 2.090 340 R HA -0.064 4.275 4.340 -0.002 0.000 0.228 340 R C 2.179 178.382 176.300 -0.160 0.000 1.110 340 R CA 1.575 57.483 56.100 -0.321 0.000 0.973 340 R CB -0.575 29.438 30.300 -0.478 0.000 0.869 340 R HN 0.672 nan 8.270 nan 0.000 0.440 341 E N 0.295 120.431 120.200 -0.107 0.000 2.110 341 E HA -0.179 4.169 4.350 -0.002 0.000 0.193 341 E C 1.924 178.507 176.600 -0.029 0.000 0.988 341 E CA 0.809 57.188 56.400 -0.035 0.000 0.804 341 E CB -0.113 29.582 29.700 -0.008 0.000 0.745 341 E HN 0.132 nan 8.360 nan 0.000 0.458 342 M N 1.131 120.700 119.600 -0.052 0.000 2.099 342 M HA -0.195 4.284 4.480 -0.002 0.000 0.262 342 M C 2.270 178.526 176.300 -0.073 0.000 1.067 342 M CA 1.659 56.929 55.300 -0.050 0.000 1.124 342 M CB -0.456 32.120 32.600 -0.040 0.000 1.353 342 M HN 0.038 nan 8.290 nan 0.000 0.410 343 Q N 0.195 119.939 119.800 -0.093 0.000 2.002 343 Q HA -0.237 4.102 4.340 -0.002 0.000 0.204 343 Q C 1.442 177.392 176.000 -0.084 0.000 0.988 343 Q CA 2.413 58.161 55.803 -0.092 0.000 0.843 343 Q CB -0.134 28.535 28.738 -0.114 0.000 0.908 343 Q HN 0.485 nan 8.270 nan 0.000 0.420 344 D N -0.486 119.871 120.400 -0.071 0.000 2.123 344 D HA -0.139 4.500 4.640 -0.002 0.000 0.196 344 D C 1.754 178.010 176.300 -0.073 0.000 0.992 344 D CA 1.448 55.424 54.000 -0.041 0.000 0.833 344 D CB -0.694 40.108 40.800 0.004 0.000 0.954 344 D HN 0.523 nan 8.370 nan 0.000 0.455 345 G N 1.180 109.930 108.800 -0.083 0.000 2.421 345 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.216 345 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.216 345 G C 1.599 176.253 174.900 -0.409 0.000 1.171 345 G CA 0.304 45.240 45.100 -0.273 0.000 0.775 345 G HN 0.161 nan 8.290 nan 0.000 0.543 346 I N 0.920 121.350 120.570 -0.233 0.000 2.226 346 I HA -0.062 4.107 4.170 -0.002 0.000 0.245 346 I C 2.866 178.852 176.117 -0.218 0.000 1.100 346 I CA 0.737 61.911 61.300 -0.209 0.000 1.374 346 I CB -1.139 36.791 38.000 -0.117 0.000 1.057 346 I HN 0.164 nan 8.210 nan 0.000 0.413 347 L N 0.047 121.167 121.223 -0.171 0.000 2.042 347 L HA -0.216 4.122 4.340 -0.002 0.000 0.210 347 L C 2.666 179.428 176.870 -0.180 0.000 1.076 347 L CA 1.359 56.114 54.840 -0.140 0.000 0.749 347 L CB -0.559 41.448 42.059 -0.086 0.000 0.893 347 L HN 0.223 nan 8.230 nan 0.000 0.432 348 E N -0.085 119.973 120.200 -0.237 0.000 2.047 348 E HA -0.178 4.171 4.350 -0.002 0.000 0.191 348 E C 2.286 178.698 176.600 -0.313 0.000 0.987 348 E CA 1.305 57.561 56.400 -0.241 0.000 0.799 348 E CB -0.168 29.392 29.700 -0.233 0.000 0.752 348 E HN 0.454 nan 8.360 nan 0.000 0.449 349 M N -0.083 119.235 119.600 -0.470 0.000 2.149 349 M HA -0.202 4.276 4.480 -0.002 0.000 0.261 349 M C 2.167 178.268 176.300 -0.331 0.000 1.064 349 M CA 1.032 56.099 55.300 -0.388 0.000 1.102 349 M CB -0.271 32.084 32.600 -0.408 0.000 1.369 349 M HN 0.062 nan 8.290 nan 0.000 0.408 350 I N 0.049 120.408 120.570 -0.352 0.000 2.226 350 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 350 I C 2.446 178.331 176.117 -0.386 0.000 1.100 350 I CA 1.629 62.642 61.300 -0.479 0.000 1.374 350 I CB -0.557 37.211 38.000 -0.387 0.000 1.057 350 I HN 0.173 nan 8.210 nan 0.000 0.413 351 R N -0.434 119.923 120.500 -0.239 0.000 2.070 351 R HA -0.153 4.185 4.340 -0.002 0.000 0.233 351 R C 2.323 178.543 176.300 -0.135 0.000 1.137 351 R CA 1.703 57.713 56.100 -0.150 0.000 0.945 351 R CB -0.390 29.854 30.300 -0.095 0.000 0.845 351 R HN 0.291 nan 8.270 nan 0.000 0.430 352 M N -0.048 119.470 119.600 -0.137 0.000 2.144 352 M HA -0.217 4.262 4.480 -0.002 0.000 0.260 352 M C 2.170 178.404 176.300 -0.110 0.000 1.067 352 M CA 1.633 56.875 55.300 -0.097 0.000 1.095 352 M CB -0.225 32.323 32.600 -0.086 0.000 1.365 352 M HN 0.071 nan 8.290 nan 0.000 0.406 353 E N 0.944 121.034 120.200 -0.184 0.000 2.072 353 E HA -0.154 4.195 4.350 -0.002 0.000 0.191 353 E C 1.703 178.241 176.600 -0.104 0.000 0.985 353 E CA 1.574 57.867 56.400 -0.178 0.000 0.801 353 E CB -0.006 29.481 29.700 -0.354 0.000 0.750 353 E HN 0.355 nan 8.360 nan 0.000 0.452 354 K N -0.402 119.922 120.400 -0.127 0.000 2.147 354 K HA -0.029 4.290 4.320 -0.002 0.000 0.205 354 K C 1.926 178.527 176.600 0.001 0.000 1.049 354 K CA 1.114 57.393 56.287 -0.014 0.000 0.936 354 K CB -0.058 32.435 32.500 -0.012 0.000 0.722 354 K HN 0.204 nan 8.250 nan 0.000 0.446 355 A N 1.092 123.898 122.820 -0.022 0.000 2.195 355 A HA 0.276 4.595 4.320 -0.002 0.000 0.210 355 A C 0.908 178.489 177.584 -0.006 0.000 1.165 355 A CA 0.109 52.141 52.037 -0.009 0.000 0.806 355 A CB 0.008 19.000 19.000 -0.014 0.000 0.847 355 A HN 0.246 nan 8.150 nan 0.000 0.482 356 A N 0.478 123.291 122.820 -0.013 0.000 2.540 356 A HA 0.509 4.828 4.320 -0.002 0.000 0.239 356 A C 1.006 178.594 177.584 0.005 0.000 1.061 356 A CA 0.238 52.271 52.037 -0.008 0.000 0.758 356 A CB -0.352 18.639 19.000 -0.015 0.000 0.991 356 A HN 1.272 nan 8.150 nan 0.000 0.502 357 A N 0.000 122.823 122.820 0.005 0.000 2.254 357 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 357 A CA 0.000 52.042 52.037 0.009 0.000 0.836 357 A CB 0.000 19.003 19.000 0.006 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486