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 2yqs_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKSQQQIIDS FKQANQDQLF QYYDSLTIDQ QQEFIDQLST IEEPAKLIST DATA SEQUENCE VEQAIQFSXX XXXXXNFTQL PNEQTASTLD LSKDILQNWT ELGLKAIGNG DATA SEQUENCE EVAVLLMAGG QGTRLGSSAP KGCFNIELPS QKSLFQIQAE KILKIEQLAQ DATA SEQUENCE QYLKSTKKPI INWYIMTSGP TRNATESFFI ENNYFGLNSH QVIFFNQGTL DATA SEQUENCE PCFNLQGNKI LLELKNSICQ SPDGNGGLYK ALKDNGILDD LNSKGIKHIH DATA SEQUENCE MYCVDNCLVK VADPIFIGFA IAKKFDLATK VVRKRDANES VGLIVLDQDN DATA SEQUENCE QKPCVIEYSE ISQELANKKD PQDSSKLFLR AANIVNHYYS VEFLNKMIPK DATA SEQUENCE WISSQKYLPF HIAKKKIPSL NXXXGEFYKP TEPNGIKLEQ FIFDVFPSVE DATA SEQUENCE LNKFGCLEVD RLDEFSPLKN ADGAKNDTPT TCRNHYLERS SKWVIQNGGV DATA SEQUENCE IDNQGLVEVD SKTSYGGEGL EFVNGKHFKN GDII 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.102 176.094 0.013 0.000 1.182 3 V CA 0.000 62.309 62.300 0.015 0.000 1.235 3 V CB 0.000 31.832 31.823 0.015 0.000 1.184 4 K N 2.708 123.118 120.400 0.016 0.000 2.118 4 K HA 0.611 4.927 4.320 -0.006 0.000 0.264 4 K C 0.461 177.068 176.600 0.012 0.000 1.000 4 K CA 0.350 56.645 56.287 0.013 0.000 0.929 4 K CB 1.773 34.283 32.500 0.016 0.000 1.021 4 K HN 0.807 nan 8.250 nan 0.000 0.463 5 S N 0.222 115.926 115.700 0.005 0.000 2.608 5 S HA -0.046 4.420 4.470 -0.006 0.000 0.261 5 S C 1.237 175.836 174.600 -0.001 0.000 1.314 5 S CA -0.364 57.838 58.200 0.003 0.000 0.992 5 S CB 1.231 64.429 63.200 -0.003 0.000 0.935 5 S HN 0.748 nan 8.310 nan 0.000 0.564 6 Q N -0.150 119.650 119.800 0.000 0.000 2.061 6 Q HA -0.230 4.106 4.340 -0.006 0.000 0.204 6 Q C 2.202 178.171 176.000 -0.053 0.000 0.984 6 Q CA 1.862 57.661 55.803 -0.006 0.000 0.846 6 Q CB -0.274 28.478 28.738 0.023 0.000 0.902 6 Q HN 0.842 nan 8.270 nan 0.000 0.421 7 Q N 0.348 120.114 119.800 -0.056 0.000 2.119 7 Q HA -0.172 4.165 4.340 -0.006 0.000 0.201 7 Q C 1.759 177.703 176.000 -0.093 0.000 0.972 7 Q CA 1.777 57.519 55.803 -0.102 0.000 0.847 7 Q CB 0.019 28.713 28.738 -0.073 0.000 0.903 7 Q HN 0.444 nan 8.270 nan 0.000 0.433 8 Q N -0.593 119.179 119.800 -0.047 0.000 2.170 8 Q HA -0.108 4.228 4.340 -0.006 0.000 0.203 8 Q C 1.984 177.982 176.000 -0.003 0.000 0.976 8 Q CA 1.401 57.187 55.803 -0.027 0.000 0.858 8 Q CB -0.053 28.679 28.738 -0.010 0.000 0.907 8 Q HN 0.464 nan 8.270 nan 0.000 0.433 9 I N 0.172 120.748 120.570 0.011 0.000 2.286 9 I HA -0.257 3.909 4.170 -0.006 0.000 0.245 9 I C 2.102 178.304 176.117 0.142 0.000 1.104 9 I CA 0.925 62.286 61.300 0.102 0.000 1.397 9 I CB -0.154 37.896 38.000 0.084 0.000 1.072 9 I HN 0.186 nan 8.210 nan 0.000 0.417 10 I N 0.797 121.309 120.570 -0.096 0.000 2.163 10 I HA -0.329 3.837 4.170 -0.006 0.000 0.243 10 I C 2.054 178.056 176.117 -0.191 0.000 1.085 10 I CA 1.483 62.558 61.300 -0.376 0.000 1.347 10 I CB -0.484 37.069 38.000 -0.745 0.000 1.044 10 I HN 0.244 nan 8.210 nan 0.000 0.408 11 D N 0.390 120.713 120.400 -0.129 0.000 2.144 11 D HA -0.154 4.482 4.640 -0.006 0.000 0.199 11 D C 2.375 178.682 176.300 0.011 0.000 0.984 11 D CA 1.782 55.742 54.000 -0.066 0.000 0.834 11 D CB -0.237 40.525 40.800 -0.064 0.000 0.955 11 D HN 0.367 nan 8.370 nan 0.000 0.465 12 S N -0.569 115.155 115.700 0.039 0.000 2.423 12 S HA -0.105 4.361 4.470 -0.006 0.000 0.231 12 S C 1.934 176.516 174.600 -0.030 0.000 1.014 12 S CA 0.429 58.622 58.200 -0.011 0.000 0.965 12 S CB -0.593 62.576 63.200 -0.051 0.000 0.785 12 S HN 0.122 nan 8.310 nan 0.000 0.495 13 F N 1.851 121.837 119.950 0.059 0.000 2.335 13 F HA 0.326 4.849 4.527 -0.007 0.000 0.296 13 F C 2.499 178.387 175.800 0.146 0.000 1.091 13 F CA 0.625 58.699 58.000 0.122 0.000 1.399 13 F CB -0.059 39.077 39.000 0.225 0.000 1.067 13 F HN 0.130 nan 8.300 nan 0.000 0.520 14 K N -0.146 120.430 120.400 0.294 0.000 2.103 14 K HA -0.135 4.181 4.320 -0.006 0.000 0.204 14 K C 1.889 178.547 176.600 0.097 0.000 1.052 14 K CA 1.021 57.423 56.287 0.191 0.000 0.945 14 K CB -0.222 32.331 32.500 0.088 0.000 0.722 14 K HN 0.316 nan 8.250 nan 0.000 0.443 15 Q N -0.030 119.802 119.800 0.054 0.000 2.291 15 Q HA -0.035 4.301 4.340 -0.006 0.000 0.205 15 Q C 1.425 177.434 176.000 0.016 0.000 0.970 15 Q CA 1.047 56.862 55.803 0.020 0.000 0.876 15 Q CB 0.134 28.869 28.738 -0.004 0.000 0.935 15 Q HN 0.252 nan 8.270 nan 0.000 0.455 16 A N 0.675 123.505 122.820 0.017 0.000 2.370 16 A HA 0.045 4.361 4.320 -0.006 0.000 0.238 16 A C -0.105 177.512 177.584 0.055 0.000 1.289 16 A CA -0.219 51.822 52.037 0.006 0.000 0.885 16 A CB 0.031 18.991 19.000 -0.067 0.000 0.961 16 A HN 0.384 nan 8.150 nan 0.000 0.499 17 N N -0.344 118.399 118.700 0.073 0.000 2.747 17 N HA -0.127 4.609 4.740 -0.006 0.000 0.249 17 N C -0.447 175.125 175.510 0.103 0.000 1.107 17 N CA 0.884 53.983 53.050 0.081 0.000 0.707 17 N CB -0.937 37.587 38.487 0.063 0.000 1.054 17 N HN 0.584 nan 8.380 nan 0.000 0.555 18 Q N 0.036 119.926 119.800 0.149 0.000 2.268 18 Q HA 0.154 4.491 4.340 -0.006 0.000 0.289 18 Q C 0.400 176.472 176.000 0.119 0.000 0.893 18 Q CA -0.064 55.822 55.803 0.137 0.000 1.057 18 Q CB 0.088 28.959 28.738 0.222 0.000 1.173 18 Q HN 0.323 nan 8.270 nan 0.000 0.449 19 D N 1.032 121.524 120.400 0.153 0.000 2.221 19 D HA -0.217 4.420 4.640 -0.006 0.000 0.204 19 D C 1.937 178.296 176.300 0.100 0.000 0.982 19 D CA 0.988 55.110 54.000 0.203 0.000 0.857 19 D CB 0.282 41.168 40.800 0.143 0.000 0.934 19 D HN 0.294 nan 8.370 nan 0.000 0.475 20 Q N 1.068 120.877 119.800 0.016 0.000 2.226 20 Q HA -0.153 4.183 4.340 -0.006 0.000 0.204 20 Q C 1.928 177.875 176.000 -0.089 0.000 0.975 20 Q CA 0.969 56.757 55.803 -0.025 0.000 0.866 20 Q CB -0.673 28.058 28.738 -0.013 0.000 0.915 20 Q HN 0.391 nan 8.270 nan 0.000 0.440 21 L N -0.457 120.620 121.223 -0.244 0.000 2.265 21 L HA -0.048 4.288 4.340 -0.006 0.000 0.215 21 L C 1.248 177.882 176.870 -0.393 0.000 1.117 21 L CA 0.968 55.564 54.840 -0.406 0.000 0.782 21 L CB -0.373 41.215 42.059 -0.786 0.000 0.914 21 L HN 0.085 nan 8.230 nan 0.000 0.441 22 F N -1.230 118.805 119.950 0.142 0.000 2.647 22 F HA 0.115 4.638 4.527 -0.006 0.000 0.300 22 F C 2.165 178.034 175.800 0.115 0.000 1.106 22 F CA -0.244 57.862 58.000 0.176 0.000 1.313 22 F CB -0.184 38.816 39.000 0.000 0.000 1.007 22 F HN 0.017 nan 8.300 nan 0.000 0.536 23 Q N 0.377 120.216 119.800 0.065 0.000 2.152 23 Q HA -0.225 4.111 4.340 -0.006 0.000 0.206 23 Q C 0.807 176.642 176.000 -0.276 0.000 0.985 23 Q CA 2.080 57.767 55.803 -0.193 0.000 0.863 23 Q CB -0.093 28.358 28.738 -0.478 0.000 0.904 23 Q HN 0.603 nan 8.270 nan 0.000 0.422 24 Y N -2.085 118.298 120.300 0.139 0.000 2.507 24 Y HA 0.064 4.610 4.550 -0.006 0.000 0.254 24 Y C 1.166 177.154 175.900 0.147 0.000 1.171 24 Y CA -0.445 57.715 58.100 0.099 0.000 1.238 24 Y CB -0.045 38.427 38.460 0.020 0.000 1.148 24 Y HN 0.165 nan 8.280 nan 0.000 0.525 25 Y N 1.898 122.348 120.300 0.250 0.000 2.069 25 Y HA -0.360 4.186 4.550 -0.007 0.000 0.278 25 Y C 1.707 177.708 175.900 0.169 0.000 1.175 25 Y CA 2.122 60.381 58.100 0.266 0.000 1.134 25 Y CB -0.229 38.442 38.460 0.352 0.000 0.965 25 Y HN 0.104 nan 8.280 nan 0.000 0.498 26 D N -1.076 119.454 120.400 0.216 0.000 2.263 26 D HA -0.132 4.504 4.640 -0.006 0.000 0.208 26 D C 2.248 178.562 176.300 0.024 0.000 0.971 26 D CA 1.444 55.498 54.000 0.090 0.000 0.867 26 D CB -0.417 40.457 40.800 0.123 0.000 0.929 26 D HN 0.470 nan 8.370 nan 0.000 0.492 27 S N -0.674 115.058 115.700 0.054 0.000 2.593 27 S HA 0.076 4.542 4.470 -0.006 0.000 0.217 27 S C 0.856 175.446 174.600 -0.018 0.000 0.966 27 S CA -0.317 57.904 58.200 0.035 0.000 0.914 27 S CB -0.182 63.071 63.200 0.088 0.000 0.776 27 S HN 0.071 nan 8.310 nan 0.000 0.523 28 L N 2.678 123.858 121.223 -0.071 0.000 2.399 28 L HA 0.386 4.722 4.340 -0.006 0.000 0.266 28 L C 1.075 177.872 176.870 -0.122 0.000 1.114 28 L CA -0.734 54.038 54.840 -0.115 0.000 0.804 28 L CB 0.785 42.738 42.059 -0.176 0.000 1.146 28 L HN 0.219 nan 8.230 nan 0.000 0.451 29 T N -2.109 112.389 114.554 -0.093 0.000 2.813 29 T HA 0.229 4.576 4.350 -0.006 0.000 0.297 29 T C 1.281 175.928 174.700 -0.088 0.000 1.036 29 T CA -0.489 61.567 62.100 -0.074 0.000 1.044 29 T CB 0.843 69.680 68.868 -0.052 0.000 0.993 29 T HN 0.441 nan 8.240 nan 0.000 0.535 30 I N 0.294 120.826 120.570 -0.062 0.000 2.286 30 I HA -0.129 4.037 4.170 -0.006 0.000 0.248 30 I C 2.417 178.518 176.117 -0.026 0.000 1.115 30 I CA 1.716 62.987 61.300 -0.049 0.000 1.392 30 I CB -0.471 37.516 38.000 -0.022 0.000 1.065 30 I HN 0.818 nan 8.210 nan 0.000 0.418 31 D N 0.310 120.697 120.400 -0.021 0.000 2.117 31 D HA -0.211 4.425 4.640 -0.006 0.000 0.197 31 D C 2.269 178.570 176.300 0.001 0.000 0.987 31 D CA 1.207 55.203 54.000 -0.005 0.000 0.829 31 D CB 0.136 40.929 40.800 -0.010 0.000 0.961 31 D HN 0.317 nan 8.370 nan 0.000 0.460 32 Q N -0.326 119.461 119.800 -0.022 0.000 2.124 32 Q HA -0.186 4.150 4.340 -0.006 0.000 0.202 32 Q C 2.291 178.316 176.000 0.041 0.000 0.977 32 Q CA 1.001 56.794 55.803 -0.017 0.000 0.850 32 Q CB -0.047 28.651 28.738 -0.067 0.000 0.901 32 Q HN 0.478 nan 8.270 nan 0.000 0.429 33 Q N 0.600 120.394 119.800 -0.011 0.000 2.020 33 Q HA -0.217 4.120 4.340 -0.006 0.000 0.202 33 Q C 2.117 178.249 176.000 0.220 0.000 0.982 33 Q CA 1.387 57.218 55.803 0.045 0.000 0.838 33 Q CB -0.109 28.492 28.738 -0.229 0.000 0.899 33 Q HN 0.457 nan 8.270 nan 0.000 0.423 34 Q N 0.193 120.067 119.800 0.122 0.000 2.084 34 Q HA -0.182 4.154 4.340 -0.006 0.000 0.202 34 Q C 2.183 178.255 176.000 0.119 0.000 0.978 34 Q CA 1.541 57.412 55.803 0.113 0.000 0.844 34 Q CB -0.117 28.660 28.738 0.066 0.000 0.898 34 Q HN 0.241 nan 8.270 nan 0.000 0.426 35 E N 0.500 120.770 120.200 0.117 0.000 2.106 35 E HA -0.172 4.174 4.350 -0.006 0.000 0.192 35 E C 1.446 178.162 176.600 0.194 0.000 0.984 35 E CA 0.919 57.386 56.400 0.113 0.000 0.806 35 E CB -0.403 29.341 29.700 0.074 0.000 0.750 35 E HN 0.565 nan 8.360 nan 0.000 0.458 36 F N -0.220 119.758 119.950 0.047 0.000 2.102 36 F HA -0.133 4.390 4.527 -0.006 0.000 0.298 36 F C 2.086 177.919 175.800 0.056 0.000 1.105 36 F CA 1.373 59.408 58.000 0.059 0.000 1.239 36 F CB -0.067 39.013 39.000 0.133 0.000 0.991 36 F HN 0.203 nan 8.300 nan 0.000 0.474 37 I N 0.993 121.597 120.570 0.057 0.000 2.394 37 I HA -0.256 3.910 4.170 -0.006 0.000 0.251 37 I C 1.798 177.891 176.117 -0.039 0.000 1.136 37 I CA 1.181 62.420 61.300 -0.101 0.000 1.425 37 I CB -1.040 36.957 38.000 -0.005 0.000 1.079 37 I HN 0.111 nan 8.210 nan 0.000 0.425 38 D N -0.085 120.334 120.400 0.033 0.000 2.117 38 D HA -0.240 4.396 4.640 -0.006 0.000 0.197 38 D C 2.110 178.428 176.300 0.030 0.000 0.987 38 D CA 1.057 55.079 54.000 0.037 0.000 0.829 38 D CB -0.236 40.594 40.800 0.051 0.000 0.961 38 D HN 0.438 nan 8.370 nan 0.000 0.460 39 Q N 0.103 119.927 119.800 0.041 0.000 2.084 39 Q HA -0.119 4.217 4.340 -0.006 0.000 0.202 39 Q C 2.285 178.277 176.000 -0.012 0.000 0.978 39 Q CA 0.896 56.724 55.803 0.041 0.000 0.844 39 Q CB -0.106 28.695 28.738 0.105 0.000 0.898 39 Q HN 0.295 nan 8.270 nan 0.000 0.426 40 L N 0.766 121.907 121.223 -0.136 0.000 2.141 40 L HA -0.130 4.206 4.340 -0.006 0.000 0.209 40 L C 2.671 179.577 176.870 0.059 0.000 1.094 40 L CA 1.232 55.931 54.840 -0.236 0.000 0.763 40 L CB -0.502 41.130 42.059 -0.711 0.000 0.908 40 L HN 0.343 nan 8.230 nan 0.000 0.437 41 S N -1.192 114.539 115.700 0.051 0.000 2.447 41 S HA -0.150 4.317 4.470 -0.006 0.000 0.233 41 S C 1.953 176.614 174.600 0.103 0.000 1.006 41 S CA 1.212 59.474 58.200 0.105 0.000 0.957 41 S CB -0.780 62.458 63.200 0.062 0.000 0.773 41 S HN 0.576 nan 8.310 nan 0.000 0.507 42 T N -0.064 114.542 114.554 0.087 0.000 3.035 42 T HA 0.238 4.584 4.350 -0.006 0.000 0.268 42 T C 0.752 175.512 174.700 0.101 0.000 1.109 42 T CA 0.099 62.247 62.100 0.080 0.000 1.119 42 T CB -0.795 68.112 68.868 0.065 0.000 0.900 42 T HN 0.475 nan 8.240 nan 0.000 0.503 43 I N 3.571 124.229 120.570 0.147 0.000 2.329 43 I HA 0.113 4.279 4.170 -0.006 0.000 0.295 43 I C 0.293 176.477 176.117 0.112 0.000 1.109 43 I CA -0.497 60.899 61.300 0.161 0.000 1.297 43 I CB 0.238 38.407 38.000 0.282 0.000 1.433 43 I HN 0.451 nan 8.210 nan 0.000 0.509 44 E N 5.582 125.831 120.200 0.083 0.000 2.265 44 E HA 0.313 4.660 4.350 -0.006 0.000 0.272 44 E C 0.326 176.943 176.600 0.029 0.000 1.067 44 E CA 0.011 56.444 56.400 0.054 0.000 0.900 44 E CB 0.432 30.167 29.700 0.059 0.000 1.017 44 E HN 0.633 nan 8.360 nan 0.000 0.431 45 E N 2.870 123.063 120.200 -0.012 0.000 2.414 45 E HA -0.136 4.210 4.350 -0.006 0.000 0.173 45 E C -1.959 174.588 176.600 -0.087 0.000 1.551 45 E CA 0.617 56.989 56.400 -0.047 0.000 0.661 45 E CB -2.277 27.416 29.700 -0.012 0.000 1.108 45 E HN 0.696 nan 8.360 nan 0.000 0.365 46 P HA -0.198 nan 4.420 nan 0.000 0.214 46 P C 1.782 178.969 177.300 -0.188 0.000 1.163 46 P CA 2.053 64.941 63.100 -0.353 0.000 0.883 46 P CB -0.182 30.873 31.700 -1.075 0.000 0.788 47 A N 0.517 123.231 122.820 -0.177 0.000 1.908 47 A HA -0.215 4.101 4.320 -0.006 0.000 0.218 47 A C 2.449 180.016 177.584 -0.028 0.000 1.181 47 A CA 2.280 54.268 52.037 -0.083 0.000 0.627 47 A CB -1.326 17.629 19.000 -0.075 0.000 0.818 47 A HN 0.201 nan 8.150 nan 0.000 0.445 48 K N -0.765 119.619 120.400 -0.027 0.000 2.057 48 K HA -0.128 4.189 4.320 -0.006 0.000 0.206 48 K C 1.945 178.568 176.600 0.039 0.000 1.050 48 K CA 1.456 57.742 56.287 -0.001 0.000 0.935 48 K CB -0.295 32.202 32.500 -0.004 0.000 0.715 48 K HN 0.351 nan 8.250 nan 0.000 0.439 49 L N 1.608 122.874 121.223 0.071 0.000 1.989 49 L HA -0.145 4.192 4.340 -0.006 0.000 0.211 49 L C 1.942 178.914 176.870 0.170 0.000 1.071 49 L CA 1.672 56.612 54.840 0.167 0.000 0.749 49 L CB -0.370 41.801 42.059 0.187 0.000 0.890 49 L HN 0.237 nan 8.230 nan 0.000 0.431 50 I N -1.024 119.641 120.570 0.158 0.000 2.226 50 I HA -0.301 3.865 4.170 -0.006 0.000 0.245 50 I C 2.700 178.850 176.117 0.056 0.000 1.100 50 I CA 1.501 62.904 61.300 0.172 0.000 1.374 50 I CB -0.596 37.522 38.000 0.196 0.000 1.057 50 I HN 0.385 nan 8.210 nan 0.000 0.413 51 S N 0.142 115.865 115.700 0.038 0.000 2.356 51 S HA -0.202 4.264 4.470 -0.006 0.000 0.223 51 S C 2.102 176.696 174.600 -0.011 0.000 1.032 51 S CA 2.314 60.517 58.200 0.006 0.000 1.005 51 S CB -0.333 62.865 63.200 -0.002 0.000 0.867 51 S HN 0.438 nan 8.310 nan 0.000 0.449 52 T N 1.615 116.173 114.554 0.006 0.000 2.746 52 T HA -0.054 4.292 4.350 -0.006 0.000 0.267 52 T C 1.846 176.553 174.700 0.012 0.000 1.039 52 T CA 1.472 63.564 62.100 -0.013 0.000 1.142 52 T CB -0.498 68.364 68.868 -0.010 0.000 0.866 52 T HN 0.265 nan 8.240 nan 0.000 0.444 53 V N 1.505 121.430 119.914 0.018 0.000 2.343 53 V HA -0.194 3.923 4.120 -0.006 0.000 0.247 53 V C 2.504 178.502 176.094 -0.159 0.000 1.051 53 V CA 1.714 63.933 62.300 -0.136 0.000 1.036 53 V CB -0.591 30.857 31.823 -0.625 0.000 0.654 53 V HN 0.546 nan 8.190 nan 0.000 0.451 54 E N -0.152 119.975 120.200 -0.123 0.000 2.051 54 E HA -0.281 4.065 4.350 -0.006 0.000 0.192 54 E C 2.571 179.133 176.600 -0.064 0.000 0.991 54 E CA 1.653 58.004 56.400 -0.083 0.000 0.799 54 E CB -0.308 29.367 29.700 -0.041 0.000 0.748 54 E HN 0.748 nan 8.360 nan 0.000 0.449 55 Q N 0.830 120.596 119.800 -0.058 0.000 2.096 55 Q HA -0.119 4.217 4.340 -0.006 0.000 0.204 55 Q C 2.206 178.164 176.000 -0.070 0.000 0.982 55 Q CA 1.831 57.598 55.803 -0.060 0.000 0.850 55 Q CB -0.968 27.731 28.738 -0.066 0.000 0.901 55 Q HN 0.383 nan 8.270 nan 0.000 0.422 56 A N 0.460 123.234 122.820 -0.077 0.000 1.908 56 A HA -0.064 4.252 4.320 -0.006 0.000 0.218 56 A C 2.377 179.915 177.584 -0.077 0.000 1.181 56 A CA 1.575 53.562 52.037 -0.084 0.000 0.627 56 A CB -0.397 18.574 19.000 -0.049 0.000 0.818 56 A HN 0.656 nan 8.150 nan 0.000 0.445 57 I N 0.225 120.750 120.570 -0.076 0.000 2.202 57 I HA -0.282 3.884 4.170 -0.006 0.000 0.242 57 I C 2.571 178.661 176.117 -0.044 0.000 1.091 57 I CA 1.667 62.929 61.300 -0.063 0.000 1.368 57 I CB -0.472 37.486 38.000 -0.070 0.000 1.058 57 I HN 0.617 nan 8.210 nan 0.000 0.410 58 Q N 0.146 119.920 119.800 -0.042 0.000 2.466 58 Q HA -0.072 4.264 4.340 -0.006 0.000 0.210 58 Q C 1.426 177.407 176.000 -0.032 0.000 0.961 58 Q CA 0.946 56.730 55.803 -0.031 0.000 0.953 58 Q CB -0.427 28.295 28.738 -0.027 0.000 1.011 58 Q HN 0.585 nan 8.270 nan 0.000 0.516 59 F N 0.446 120.371 119.950 -0.042 0.000 2.682 59 F HA 0.374 4.897 4.527 -0.006 0.000 0.308 59 F C 1.169 176.948 175.800 -0.036 0.000 1.093 59 F CA -0.154 57.821 58.000 -0.043 0.000 1.244 59 F CB 0.522 39.485 39.000 -0.062 0.000 1.052 59 F HN 0.320 nan 8.300 nan 0.000 0.573 69 F N 0.230 120.233 119.950 0.088 0.000 2.538 69 F HA 0.946 5.470 4.527 -0.006 0.000 0.325 69 F C 0.898 176.796 175.800 0.164 0.000 1.066 69 F CA -0.612 57.439 58.000 0.085 0.000 0.946 69 F CB 2.768 41.798 39.000 0.051 0.000 1.199 69 F HN 0.405 nan 8.300 nan 0.000 0.473 70 T N -0.256 114.471 114.554 0.287 0.000 2.681 70 T HA 0.345 4.691 4.350 -0.006 0.000 0.296 70 T C -1.393 173.289 174.700 -0.030 0.000 1.157 70 T CA -0.695 61.538 62.100 0.221 0.000 1.025 70 T CB 1.342 70.373 68.868 0.271 0.000 1.441 70 T HN 0.598 nan 8.240 nan 0.000 0.504 71 Q N 1.111 120.838 119.800 -0.122 0.000 2.354 71 Q HA 0.497 4.833 4.340 -0.006 0.000 0.244 71 Q C -0.222 175.770 176.000 -0.012 0.000 0.969 71 Q CA -0.469 55.253 55.803 -0.136 0.000 0.885 71 Q CB 0.827 29.476 28.738 -0.149 0.000 1.241 71 Q HN 0.491 nan 8.270 nan 0.000 0.461 72 L N 2.604 123.828 121.223 0.000 0.000 2.461 72 L HA 0.153 4.489 4.340 -0.006 0.000 0.272 72 L C -1.934 174.970 176.870 0.055 0.000 1.197 72 L CA -1.739 53.127 54.840 0.043 0.000 0.836 72 L CB -0.034 42.074 42.059 0.082 0.000 1.105 72 L HN 0.355 nan 8.230 nan 0.000 0.477 73 P HA -0.003 nan 4.420 nan 0.000 0.267 73 P C 0.111 177.459 177.300 0.080 0.000 1.200 73 P CA -0.012 63.129 63.100 0.068 0.000 0.772 73 P CB 0.479 32.219 31.700 0.067 0.000 0.855 74 N N 1.347 120.093 118.700 0.076 0.000 2.272 74 N HA -0.186 4.550 4.740 -0.006 0.000 0.185 74 N C 1.291 176.865 175.510 0.108 0.000 1.014 74 N CA 1.311 54.412 53.050 0.084 0.000 0.870 74 N CB -0.039 38.490 38.487 0.071 0.000 0.975 74 N HN 0.207 nan 8.380 nan 0.000 0.433 75 E N -0.574 119.689 120.200 0.105 0.000 2.204 75 E HA -0.087 4.259 4.350 -0.006 0.000 0.195 75 E C 1.228 177.931 176.600 0.171 0.000 0.990 75 E CA 0.980 57.456 56.400 0.125 0.000 0.821 75 E CB -0.317 29.445 29.700 0.103 0.000 0.750 75 E HN 0.605 nan 8.360 nan 0.000 0.477 76 Q N -0.062 119.830 119.800 0.153 0.000 2.247 76 Q HA 0.155 4.491 4.340 -0.006 0.000 0.204 76 Q C 0.786 176.886 176.000 0.168 0.000 0.872 76 Q CA 0.427 56.315 55.803 0.142 0.000 0.951 76 Q CB 0.634 29.431 28.738 0.098 0.000 1.099 76 Q HN 0.609 nan 8.270 nan 0.000 0.501 77 T N -2.457 112.217 114.554 0.200 0.000 2.924 77 T HA 0.884 5.230 4.350 -0.006 0.000 0.291 77 T C -0.655 174.175 174.700 0.216 0.000 1.045 77 T CA -0.684 61.530 62.100 0.190 0.000 1.015 77 T CB 2.540 71.472 68.868 0.106 0.000 1.103 77 T HN 0.071 nan 8.240 nan 0.000 0.496 78 A N 0.782 123.677 122.820 0.125 0.000 2.612 78 A HA 0.827 5.143 4.320 -0.006 0.000 0.293 78 A C -0.648 176.907 177.584 -0.049 0.000 1.075 78 A CA -0.756 51.325 52.037 0.072 0.000 0.680 78 A CB 1.517 20.607 19.000 0.151 0.000 1.279 78 A HN 1.322 nan 8.150 nan 0.000 0.411 79 S N -0.443 115.234 115.700 -0.039 0.000 2.571 79 S HA 0.522 4.988 4.470 -0.006 0.000 0.284 79 S C 0.910 175.466 174.600 -0.073 0.000 1.128 79 S CA 0.394 58.555 58.200 -0.066 0.000 0.970 79 S CB 1.280 64.453 63.200 -0.045 0.000 1.039 79 S HN 1.735 nan 8.310 nan 0.000 0.485 80 T N 3.053 117.560 114.554 -0.079 0.000 3.072 80 T HA 0.035 4.381 4.350 -0.006 0.000 0.266 80 T C 1.478 176.137 174.700 -0.068 0.000 1.127 80 T CA 0.401 62.457 62.100 -0.074 0.000 1.107 80 T CB -0.223 68.611 68.868 -0.056 0.000 0.910 80 T HN 0.503 nan 8.240 nan 0.000 0.513 81 L N 1.135 122.322 121.223 -0.060 0.000 2.341 81 L HA 0.181 4.517 4.340 -0.006 0.000 0.214 81 L C 1.560 178.400 176.870 -0.051 0.000 1.115 81 L CA 1.333 56.144 54.840 -0.049 0.000 0.820 81 L CB -0.731 41.303 42.059 -0.041 0.000 0.944 81 L HN 0.287 nan 8.230 nan 0.000 0.452 82 D N -0.956 119.410 120.400 -0.058 0.000 2.422 82 D HA 0.143 4.779 4.640 -0.006 0.000 0.218 82 D C 1.057 177.309 176.300 -0.081 0.000 1.047 82 D CA 0.014 53.980 54.000 -0.056 0.000 0.885 82 D CB 0.674 41.451 40.800 -0.039 0.000 1.035 82 D HN 0.120 nan 8.370 nan 0.000 0.502 83 L N 1.835 122.988 121.223 -0.116 0.000 2.483 83 L HA 0.075 4.411 4.340 -0.006 0.000 0.276 83 L C 1.144 177.912 176.870 -0.171 0.000 1.213 83 L CA -0.264 54.467 54.840 -0.181 0.000 0.843 83 L CB 0.501 42.377 42.059 -0.304 0.000 1.107 83 L HN -0.033 nan 8.230 nan 0.000 0.487 84 S N 1.368 116.960 115.700 -0.179 0.000 2.593 84 S HA 0.259 4.725 4.470 -0.006 0.000 0.269 84 S C 1.133 175.630 174.600 -0.172 0.000 1.334 84 S CA -0.141 57.971 58.200 -0.147 0.000 1.015 84 S CB 1.447 64.569 63.200 -0.129 0.000 0.912 84 S HN 0.656 nan 8.310 nan 0.000 0.541 85 K N 1.035 121.357 120.400 -0.130 0.000 2.103 85 K HA -0.151 4.165 4.320 -0.006 0.000 0.207 85 K C 1.526 178.038 176.600 -0.146 0.000 1.048 85 K CA 2.135 58.346 56.287 -0.126 0.000 0.930 85 K CB -1.624 30.822 32.500 -0.091 0.000 0.716 85 K HN 0.807 nan 8.250 nan 0.000 0.444 86 D N 0.290 120.607 120.400 -0.138 0.000 2.144 86 D HA -0.064 4.572 4.640 -0.006 0.000 0.199 86 D C 1.892 178.070 176.300 -0.203 0.000 0.984 86 D CA 1.248 55.165 54.000 -0.137 0.000 0.834 86 D CB -0.110 40.627 40.800 -0.106 0.000 0.955 86 D HN 0.540 nan 8.370 nan 0.000 0.465 87 I N 0.491 120.886 120.570 -0.291 0.000 2.202 87 I HA -0.208 3.958 4.170 -0.006 0.000 0.242 87 I C 2.394 178.111 176.117 -0.667 0.000 1.091 87 I CA 0.600 61.597 61.300 -0.505 0.000 1.368 87 I CB -0.125 37.520 38.000 -0.591 0.000 1.058 87 I HN -0.037 nan 8.210 nan 0.000 0.410 88 L N 0.135 121.068 121.223 -0.483 0.000 2.083 88 L HA -0.255 4.081 4.340 -0.006 0.000 0.209 88 L C 2.843 179.616 176.870 -0.161 0.000 1.083 88 L CA 1.330 55.980 54.840 -0.316 0.000 0.752 88 L CB -0.780 41.160 42.059 -0.198 0.000 0.899 88 L HN 0.269 nan 8.230 nan 0.000 0.433 89 Q N 0.461 120.164 119.800 -0.162 0.000 2.079 89 Q HA -0.226 4.111 4.340 -0.006 0.000 0.200 89 Q C 1.926 177.872 176.000 -0.090 0.000 0.974 89 Q CA 2.003 57.736 55.803 -0.116 0.000 0.840 89 Q CB -0.510 28.165 28.738 -0.105 0.000 0.898 89 Q HN 0.683 nan 8.270 nan 0.000 0.430 90 N N -0.694 117.948 118.700 -0.096 0.000 2.069 90 N HA -0.151 4.585 4.740 -0.006 0.000 0.191 90 N C 1.425 177.014 175.510 0.131 0.000 1.031 90 N CA 2.266 55.309 53.050 -0.011 0.000 0.852 90 N CB -0.498 37.969 38.487 -0.034 0.000 1.018 90 N HN 0.532 nan 8.380 nan 0.000 0.423 91 W N 0.832 122.090 121.300 -0.071 0.000 2.363 91 W HA 0.026 4.682 4.660 -0.007 0.000 0.296 91 W C 2.402 178.859 176.519 -0.103 0.000 1.212 91 W CA 1.139 58.443 57.345 -0.069 0.000 1.260 91 W CB -1.392 28.050 29.460 -0.029 0.000 1.131 91 W HN 0.072 nan 8.180 nan 0.000 0.530 92 T N 0.354 114.970 114.554 0.104 0.000 2.684 92 T HA -0.216 4.130 4.350 -0.006 0.000 0.267 92 T C 1.527 176.132 174.700 -0.158 0.000 1.036 92 T CA 1.992 64.064 62.100 -0.047 0.000 1.148 92 T CB -0.238 68.563 68.868 -0.111 0.000 0.863 92 T HN 0.226 nan 8.240 nan 0.000 0.436 93 E N 0.563 120.645 120.200 -0.197 0.000 2.077 93 E HA -0.041 4.305 4.350 -0.006 0.000 0.193 93 E C 2.249 178.793 176.600 -0.093 0.000 0.989 93 E CA 0.782 56.991 56.400 -0.319 0.000 0.800 93 E CB -0.258 29.318 29.700 -0.207 0.000 0.746 93 E HN 0.404 nan 8.360 nan 0.000 0.452 94 L N 0.195 121.406 121.223 -0.020 0.000 2.046 94 L HA -0.127 4.209 4.340 -0.006 0.000 0.208 94 L C 2.562 179.400 176.870 -0.053 0.000 1.077 94 L CA 1.239 56.072 54.840 -0.013 0.000 0.747 94 L CB -0.660 41.381 42.059 -0.030 0.000 0.896 94 L HN 0.254 nan 8.230 nan 0.000 0.432 95 G N -0.013 108.741 108.800 -0.077 0.000 2.421 95 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.216 95 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.216 95 G C 1.616 176.483 174.900 -0.055 0.000 1.171 95 G CA 0.464 45.511 45.100 -0.089 0.000 0.775 95 G HN 0.219 nan 8.290 nan 0.000 0.543 96 L N 0.723 121.898 121.223 -0.080 0.000 2.131 96 L HA -0.026 4.311 4.340 -0.006 0.000 0.210 96 L C 3.523 180.444 176.870 0.086 0.000 1.092 96 L CA 1.575 56.393 54.840 -0.037 0.000 0.759 96 L CB -0.496 41.474 42.059 -0.149 0.000 0.903 96 L HN 0.400 nan 8.230 nan 0.000 0.435 97 K N 0.389 120.860 120.400 0.118 0.000 2.057 97 K HA -0.044 4.272 4.320 -0.006 0.000 0.206 97 K C 2.230 178.889 176.600 0.099 0.000 1.050 97 K CA 1.393 57.770 56.287 0.150 0.000 0.935 97 K CB -1.195 31.395 32.500 0.150 0.000 0.715 97 K HN 0.401 nan 8.250 nan 0.000 0.439 98 A N 0.933 123.797 122.820 0.074 0.000 1.883 98 A HA -0.029 4.287 4.320 -0.006 0.000 0.217 98 A C 2.466 180.123 177.584 0.121 0.000 1.186 98 A CA 1.669 53.773 52.037 0.111 0.000 0.624 98 A CB -0.389 18.657 19.000 0.076 0.000 0.822 98 A HN 0.507 nan 8.150 nan 0.000 0.444 99 I N -0.360 120.263 120.570 0.088 0.000 2.179 99 I HA -0.200 3.966 4.170 -0.006 0.000 0.242 99 I C 2.676 178.840 176.117 0.079 0.000 1.088 99 I CA 1.159 62.510 61.300 0.084 0.000 1.357 99 I CB -0.598 37.431 38.000 0.048 0.000 1.051 99 I HN 0.402 nan 8.210 nan 0.000 0.409 100 G N 0.568 109.416 108.800 0.080 0.000 2.462 100 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.220 100 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.220 100 G C 1.252 176.190 174.900 0.063 0.000 1.121 100 G CA 0.597 45.741 45.100 0.072 0.000 0.758 100 G HN 0.326 nan 8.290 nan 0.000 0.559 101 N N 0.643 119.386 118.700 0.073 0.000 2.276 101 N HA 0.110 4.846 4.740 -0.006 0.000 0.212 101 N C 1.554 177.106 175.510 0.070 0.000 1.127 101 N CA 0.689 53.778 53.050 0.065 0.000 0.834 101 N CB 0.349 38.877 38.487 0.068 0.000 1.014 101 N HN 0.327 nan 8.380 nan 0.000 0.491 102 G N 1.404 110.250 108.800 0.077 0.000 2.225 102 G HA2 -0.305 3.651 3.960 -0.006 0.000 0.267 102 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.267 102 G C 0.564 175.522 174.900 0.096 0.000 1.024 102 G CA 0.356 45.505 45.100 0.081 0.000 0.784 102 G HN 0.470 nan 8.290 nan 0.000 0.507 103 E N -1.183 119.089 120.200 0.120 0.000 2.463 103 E HA 0.294 4.640 4.350 -0.006 0.000 0.193 103 E C 0.444 177.161 176.600 0.195 0.000 1.041 103 E CA 0.021 56.500 56.400 0.131 0.000 0.879 103 E CB 0.806 30.598 29.700 0.153 0.000 0.997 103 E HN 0.361 nan 8.360 nan 0.000 0.478 104 V N 1.072 121.108 119.914 0.203 0.000 2.604 104 V HA 0.668 4.784 4.120 -0.006 0.000 0.305 104 V C -0.306 175.926 176.094 0.231 0.000 1.043 104 V CA -0.817 61.630 62.300 0.245 0.000 0.888 104 V CB 1.647 33.608 31.823 0.230 0.000 0.995 104 V HN 0.103 nan 8.190 nan 0.000 0.429 105 A N 3.862 126.849 122.820 0.278 0.000 2.469 105 A HA 0.944 5.260 4.320 -0.006 0.000 0.299 105 A C -1.246 176.564 177.584 0.377 0.000 1.098 105 A CA -0.629 51.607 52.037 0.330 0.000 0.737 105 A CB 2.118 21.371 19.000 0.422 0.000 1.312 105 A HN 0.616 nan 8.150 nan 0.000 0.414 106 V N 1.382 121.547 119.914 0.419 0.000 2.628 106 V HA 0.537 4.653 4.120 -0.006 0.000 0.306 106 V C -0.643 175.793 176.094 0.569 0.000 1.045 106 V CA -0.492 62.085 62.300 0.461 0.000 0.905 106 V CB 1.657 33.695 31.823 0.358 0.000 0.997 106 V HN 0.773 nan 8.190 nan 0.000 0.436 107 L N 5.423 126.934 121.223 0.480 0.000 2.343 107 L HA 0.609 4.945 4.340 -0.006 0.000 0.278 107 L C -1.160 175.849 176.870 0.233 0.000 0.996 107 L CA -0.720 54.364 54.840 0.407 0.000 0.831 107 L CB 1.471 43.711 42.059 0.302 0.000 1.232 107 L HN 0.604 nan 8.230 nan 0.000 0.413 108 L N 5.884 127.219 121.223 0.186 0.000 2.264 108 L HA 0.494 4.830 4.340 -0.006 0.000 0.289 108 L C -0.546 176.272 176.870 -0.086 0.000 1.044 108 L CA -0.011 54.755 54.840 -0.124 0.000 0.807 108 L CB 1.354 43.475 42.059 0.103 0.000 1.192 108 L HN 0.601 nan 8.230 nan 0.000 0.425 109 M N 6.212 125.730 119.600 -0.137 0.000 2.094 109 M HA 0.469 4.945 4.480 -0.006 0.000 0.348 109 M C 0.230 176.511 176.300 -0.032 0.000 1.267 109 M CA -0.040 55.221 55.300 -0.064 0.000 1.125 109 M CB 1.112 33.696 32.600 -0.025 0.000 1.527 109 M HN 0.799 nan 8.290 nan 0.000 0.447 110 A N 2.573 125.389 122.820 -0.007 0.000 2.806 110 A HA 0.552 4.869 4.320 -0.006 0.000 0.266 110 A C 1.016 178.621 177.584 0.035 0.000 0.926 110 A CA -0.463 51.613 52.037 0.065 0.000 1.068 110 A CB -0.175 18.967 19.000 0.237 0.000 1.189 110 A HN 0.945 nan 8.150 nan 0.000 0.481 111 G N -0.379 108.414 108.800 -0.012 0.000 3.020 111 G HA2 0.398 4.354 3.960 -0.006 0.000 0.217 111 G HA3 0.398 4.354 3.960 -0.006 0.000 0.217 111 G C 0.778 175.677 174.900 -0.003 0.000 1.144 111 G CA 0.578 45.664 45.100 -0.022 0.000 0.760 111 G HN 0.797 nan 8.290 nan 0.000 0.548 112 G N -0.340 108.463 108.800 0.005 0.000 2.527 112 G HA2 0.380 4.336 3.960 -0.006 0.000 0.248 112 G HA3 0.380 4.336 3.960 -0.006 0.000 0.248 112 G C 0.429 175.332 174.900 0.006 0.000 1.231 112 G CA -0.382 44.724 45.100 0.009 0.000 0.838 112 G HN 0.318 nan 8.290 nan 0.000 0.570 113 Q N 0.353 120.156 119.800 0.006 0.000 2.247 113 Q HA 0.210 4.546 4.340 -0.006 0.000 0.204 113 Q C 1.531 177.526 176.000 -0.008 0.000 0.872 113 Q CA 0.165 55.969 55.803 0.002 0.000 0.951 113 Q CB 0.913 29.654 28.738 0.006 0.000 1.099 113 Q HN 0.905 nan 8.270 nan 0.000 0.501 114 G N 2.584 111.374 108.800 -0.017 0.000 2.424 114 G HA2 -0.357 3.599 3.960 -0.006 0.000 0.294 114 G HA3 -0.357 3.599 3.960 -0.006 0.000 0.294 114 G C 0.927 175.806 174.900 -0.036 0.000 0.939 114 G CA 0.787 45.864 45.100 -0.038 0.000 1.143 114 G HN 0.510 nan 8.290 nan 0.000 0.507 115 T N -1.690 112.854 114.554 -0.016 0.000 2.665 115 T HA -0.226 4.120 4.350 -0.006 0.000 0.268 115 T C 2.181 176.867 174.700 -0.023 0.000 1.035 115 T CA 1.554 63.647 62.100 -0.011 0.000 1.151 115 T CB -0.221 68.649 68.868 0.003 0.000 0.862 115 T HN 0.563 nan 8.240 nan 0.000 0.438 116 R N 0.302 120.784 120.500 -0.029 0.000 2.139 116 R HA 0.010 4.346 4.340 -0.006 0.000 0.243 116 R C 2.378 178.638 176.300 -0.067 0.000 1.145 116 R CA 1.358 57.433 56.100 -0.041 0.000 0.976 116 R CB -0.522 29.750 30.300 -0.046 0.000 0.866 116 R HN 0.338 nan 8.270 nan 0.000 0.449 117 L N -0.499 120.668 121.223 -0.093 0.000 2.270 117 L HA 0.172 4.508 4.340 -0.006 0.000 0.210 117 L C 1.015 177.839 176.870 -0.077 0.000 1.104 117 L CA 1.588 56.344 54.840 -0.139 0.000 0.804 117 L CB -0.069 41.847 42.059 -0.238 0.000 0.937 117 L HN 0.369 nan 8.230 nan 0.000 0.450 118 G N -0.098 108.677 108.800 -0.041 0.000 2.221 118 G HA2 -0.302 3.654 3.960 -0.006 0.000 0.265 118 G HA3 -0.302 3.654 3.960 -0.006 0.000 0.265 118 G C 0.393 175.305 174.900 0.021 0.000 1.041 118 G CA 0.604 45.699 45.100 -0.007 0.000 0.807 118 G HN 0.624 nan 8.290 nan 0.000 0.502 119 S N -0.821 114.897 115.700 0.029 0.000 2.616 119 S HA 0.671 5.137 4.470 -0.006 0.000 0.277 119 S C 1.756 176.383 174.600 0.046 0.000 1.234 119 S CA 0.655 58.905 58.200 0.084 0.000 1.028 119 S CB 1.213 64.512 63.200 0.165 0.000 0.988 119 S HN 1.250 nan 8.310 nan 0.000 0.522 120 S N 2.827 118.551 115.700 0.041 0.000 2.478 120 S HA 0.366 4.832 4.470 -0.006 0.000 0.222 120 S C 0.715 175.323 174.600 0.012 0.000 1.008 120 S CA 0.123 58.335 58.200 0.019 0.000 0.928 120 S CB -0.269 62.938 63.200 0.011 0.000 0.781 120 S HN 0.911 nan 8.310 nan 0.000 0.518 121 A N 2.121 124.950 122.820 0.015 0.000 2.281 121 A HA 0.774 5.090 4.320 -0.006 0.000 0.329 121 A C -2.829 174.760 177.584 0.009 0.000 1.122 121 A CA -2.176 49.858 52.037 -0.004 0.000 0.850 121 A CB -0.141 18.830 19.000 -0.047 0.000 1.207 121 A HN 0.215 nan 8.150 nan 0.000 0.495 122 P HA 0.074 nan 4.420 nan 0.000 0.266 122 P C 0.570 177.853 177.300 -0.029 0.000 1.195 122 P CA -0.002 63.119 63.100 0.035 0.000 0.768 122 P CB 0.578 32.368 31.700 0.150 0.000 0.838 123 K N 2.655 123.021 120.400 -0.058 0.000 2.127 123 K HA -0.188 4.129 4.320 -0.006 0.000 0.208 123 K C 2.044 178.500 176.600 -0.239 0.000 1.047 123 K CA 2.052 58.276 56.287 -0.105 0.000 0.927 123 K CB -0.882 31.543 32.500 -0.124 0.000 0.716 123 K HN 0.670 nan 8.250 nan 0.000 0.450 124 G N 0.235 108.692 108.800 -0.571 0.000 2.450 124 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.220 124 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.220 124 G C 1.394 175.757 174.900 -0.895 0.000 1.130 124 G CA 1.043 45.274 45.100 -1.449 0.000 0.760 124 G HN 0.448 nan 8.290 nan 0.000 0.557 125 C N -0.389 118.658 119.300 -0.422 0.000 2.562 125 C HA 0.347 4.803 4.460 -0.006 0.000 0.266 125 C C 1.125 175.991 174.990 -0.207 0.000 1.382 125 C CA -1.454 57.320 59.018 -0.407 0.000 1.742 125 C CB -1.617 25.733 27.740 -0.650 0.000 1.812 125 C HN 0.323 nan 8.230 nan 0.000 0.559 126 F N 2.820 122.627 119.950 -0.239 0.000 2.602 126 F HA 0.147 4.669 4.527 -0.009 0.000 0.367 126 F C 0.534 176.264 175.800 -0.116 0.000 1.126 126 F CA 0.500 58.407 58.000 -0.156 0.000 1.321 126 F CB 0.300 39.213 39.000 -0.145 0.000 1.094 126 F HN 0.139 nan 8.300 nan 0.000 0.594 127 N N 6.402 124.741 118.700 -0.602 0.000 2.558 127 N HA 0.142 4.878 4.740 -0.006 0.000 0.242 127 N C 0.357 175.739 175.510 -0.213 0.000 0.979 127 N CA -0.602 52.260 53.050 -0.315 0.000 0.931 127 N CB 0.308 38.611 38.487 -0.305 0.000 1.122 127 N HN 0.635 nan 8.380 nan 0.000 0.508 128 I N -0.448 120.148 120.570 0.042 0.000 3.605 128 I HA 0.168 4.334 4.170 -0.006 0.000 0.301 128 I C -0.451 175.654 176.117 -0.019 0.000 1.267 128 I CA 0.192 61.552 61.300 0.101 0.000 1.236 128 I CB -0.626 37.403 38.000 0.049 0.000 1.010 128 I HN 0.502 nan 8.210 nan 0.000 0.491 129 E N 0.847 121.002 120.200 -0.075 0.000 2.442 129 E HA -0.153 4.194 4.350 -0.006 0.000 0.256 129 E C -0.226 176.325 176.600 -0.082 0.000 1.095 129 E CA 0.089 56.443 56.400 -0.077 0.000 0.747 129 E CB -1.852 27.815 29.700 -0.056 0.000 1.310 129 E HN 0.601 nan 8.360 nan 0.000 0.396 130 L N -0.375 120.776 121.223 -0.121 0.000 2.472 130 L HA 0.089 4.425 4.340 -0.006 0.000 0.260 130 L C -0.918 175.906 176.870 -0.078 0.000 1.209 130 L CA -1.472 53.287 54.840 -0.135 0.000 0.817 130 L CB 0.079 41.985 42.059 -0.255 0.000 1.106 130 L HN -0.111 nan 8.230 nan 0.000 0.479 131 P HA -0.186 nan 4.420 nan 0.000 0.216 131 P C 1.501 178.792 177.300 -0.016 0.000 1.150 131 P CA 1.452 64.541 63.100 -0.019 0.000 0.843 131 P CB 0.149 31.851 31.700 0.003 0.000 0.787 132 S N -1.777 113.909 115.700 -0.024 0.000 2.481 132 S HA -0.137 4.329 4.470 -0.006 0.000 0.231 132 S C 1.033 175.621 174.600 -0.020 0.000 0.996 132 S CA 0.489 58.683 58.200 -0.010 0.000 0.942 132 S CB -0.886 62.311 63.200 -0.004 0.000 0.768 132 S HN 0.088 nan 8.310 nan 0.000 0.520 133 Q N -0.190 119.581 119.800 -0.048 0.000 2.494 133 Q HA -0.149 4.187 4.340 -0.006 0.000 0.266 133 Q C -0.798 175.181 176.000 -0.034 0.000 1.053 133 Q CA 1.039 56.814 55.803 -0.047 0.000 1.029 133 Q CB -2.065 26.660 28.738 -0.023 0.000 1.423 133 Q HN 0.744 nan 8.270 nan 0.000 0.516 134 K N 1.264 121.630 120.400 -0.056 0.000 2.298 134 K HA 0.302 4.618 4.320 -0.006 0.000 0.280 134 K C 0.849 177.418 176.600 -0.051 0.000 1.032 134 K CA 0.283 56.544 56.287 -0.044 0.000 0.958 134 K CB 0.652 33.111 32.500 -0.069 0.000 0.978 134 K HN 0.286 nan 8.250 nan 0.000 0.472 135 S N 2.242 117.947 115.700 0.007 0.000 2.624 135 S HA 0.143 4.609 4.470 -0.006 0.000 0.263 135 S C 1.389 175.986 174.600 -0.006 0.000 1.287 135 S CA -0.734 57.485 58.200 0.032 0.000 0.990 135 S CB 0.508 63.829 63.200 0.201 0.000 0.950 135 S HN 0.562 nan 8.310 nan 0.000 0.561 136 L N -0.339 120.872 121.223 -0.020 0.000 2.083 136 L HA -0.077 4.259 4.340 -0.006 0.000 0.209 136 L C 2.266 179.198 176.870 0.103 0.000 1.083 136 L CA 1.374 56.210 54.840 -0.008 0.000 0.752 136 L CB -0.678 41.335 42.059 -0.076 0.000 0.899 136 L HN 0.593 nan 8.230 nan 0.000 0.433 137 F N 0.425 120.463 119.950 0.146 0.000 2.095 137 F HA -0.287 4.237 4.527 -0.005 0.000 0.298 137 F C 2.835 178.595 175.800 -0.067 0.000 1.104 137 F CA 1.784 59.922 58.000 0.232 0.000 1.232 137 F CB -0.865 38.285 39.000 0.250 0.000 0.987 137 F HN 0.158 nan 8.300 nan 0.000 0.475 138 Q N 0.448 120.012 119.800 -0.393 0.000 2.124 138 Q HA -0.180 4.156 4.340 -0.006 0.000 0.202 138 Q C 2.199 178.044 176.000 -0.257 0.000 0.977 138 Q CA 1.761 56.994 55.803 -0.950 0.000 0.850 138 Q CB -0.302 27.827 28.738 -1.015 0.000 0.901 138 Q HN 0.464 nan 8.270 nan 0.000 0.429 139 I N 0.550 121.078 120.570 -0.071 0.000 2.179 139 I HA -0.327 3.839 4.170 -0.006 0.000 0.242 139 I C 2.486 178.643 176.117 0.067 0.000 1.088 139 I CA 1.538 62.858 61.300 0.033 0.000 1.357 139 I CB -0.269 37.779 38.000 0.080 0.000 1.051 139 I HN 0.342 nan 8.210 nan 0.000 0.409 140 Q N 0.525 120.410 119.800 0.142 0.000 2.084 140 Q HA -0.195 4.141 4.340 -0.006 0.000 0.202 140 Q C 2.455 178.409 176.000 -0.077 0.000 0.978 140 Q CA 1.732 57.603 55.803 0.112 0.000 0.844 140 Q CB -0.344 28.646 28.738 0.421 0.000 0.898 140 Q HN 0.586 nan 8.270 nan 0.000 0.426 141 A N 1.507 124.378 122.820 0.084 0.000 1.883 141 A HA -0.252 4.064 4.320 -0.006 0.000 0.217 141 A C 1.842 179.470 177.584 0.074 0.000 1.186 141 A CA 1.685 53.787 52.037 0.108 0.000 0.624 141 A CB -0.447 18.863 19.000 0.518 0.000 0.822 141 A HN 0.352 nan 8.150 nan 0.000 0.444 142 E N -0.475 119.774 120.200 0.082 0.000 2.204 142 E HA -0.135 4.211 4.350 -0.006 0.000 0.194 142 E C 1.898 178.553 176.600 0.092 0.000 0.989 142 E CA 0.784 57.243 56.400 0.099 0.000 0.824 142 E CB -0.035 29.722 29.700 0.096 0.000 0.756 142 E HN 0.334 nan 8.360 nan 0.000 0.477 143 K N 0.759 121.193 120.400 0.057 0.000 2.057 143 K HA -0.099 4.217 4.320 -0.006 0.000 0.207 143 K C 2.096 178.800 176.600 0.173 0.000 1.049 143 K CA 0.883 57.232 56.287 0.104 0.000 0.931 143 K CB -0.283 32.202 32.500 -0.026 0.000 0.714 143 K HN 0.213 nan 8.250 nan 0.000 0.440 144 I N 0.785 121.362 120.570 0.011 0.000 2.179 144 I HA -0.288 3.878 4.170 -0.006 0.000 0.242 144 I C 2.358 178.498 176.117 0.039 0.000 1.088 144 I CA 0.652 61.937 61.300 -0.026 0.000 1.357 144 I CB -0.250 37.621 38.000 -0.215 0.000 1.051 144 I HN 0.023 nan 8.210 nan 0.000 0.409 145 L N 1.166 122.428 121.223 0.064 0.000 2.042 145 L HA -0.235 4.101 4.340 -0.006 0.000 0.210 145 L C 2.404 179.322 176.870 0.080 0.000 1.076 145 L CA 1.969 56.859 54.840 0.083 0.000 0.749 145 L CB -0.652 41.473 42.059 0.110 0.000 0.893 145 L HN 0.047 nan 8.230 nan 0.000 0.432 146 K N -0.294 120.171 120.400 0.109 0.000 2.002 146 K HA -0.180 4.136 4.320 -0.006 0.000 0.209 146 K C 2.017 178.647 176.600 0.049 0.000 1.048 146 K CA 1.933 58.288 56.287 0.113 0.000 0.930 146 K CB -0.732 31.884 32.500 0.193 0.000 0.714 146 K HN 0.314 nan 8.250 nan 0.000 0.438 147 I N 1.543 122.123 120.570 0.017 0.000 2.361 147 I HA -0.194 3.972 4.170 -0.006 0.000 0.251 147 I C 1.598 177.670 176.117 -0.076 0.000 1.133 147 I CA 1.475 62.668 61.300 -0.178 0.000 1.413 147 I CB -0.183 37.622 38.000 -0.324 0.000 1.073 147 I HN 0.304 nan 8.210 nan 0.000 0.424 148 E N -0.396 119.798 120.200 -0.009 0.000 2.077 148 E HA -0.269 4.077 4.350 -0.006 0.000 0.193 148 E C 2.156 178.765 176.600 0.016 0.000 0.989 148 E CA 1.296 57.704 56.400 0.013 0.000 0.800 148 E CB -0.147 29.573 29.700 0.033 0.000 0.746 148 E HN 0.622 nan 8.360 nan 0.000 0.452 149 Q N 0.265 120.077 119.800 0.019 0.000 2.119 149 Q HA -0.095 4.242 4.340 -0.006 0.000 0.201 149 Q C 2.297 178.306 176.000 0.016 0.000 0.972 149 Q CA 0.837 56.653 55.803 0.023 0.000 0.847 149 Q CB 0.026 28.782 28.738 0.031 0.000 0.903 149 Q HN 0.298 nan 8.270 nan 0.000 0.433 150 L N -0.060 121.158 121.223 -0.008 0.000 2.093 150 L HA -0.149 4.187 4.340 -0.006 0.000 0.208 150 L C 2.429 179.313 176.870 0.023 0.000 1.085 150 L CA 0.842 55.672 54.840 -0.017 0.000 0.755 150 L CB -0.500 41.504 42.059 -0.091 0.000 0.904 150 L HN 0.221 nan 8.230 nan 0.000 0.435 151 A N -0.418 122.413 122.820 0.017 0.000 1.898 151 A HA -0.256 4.060 4.320 -0.006 0.000 0.216 151 A C 2.266 179.909 177.584 0.099 0.000 1.181 151 A CA 1.592 53.675 52.037 0.078 0.000 0.620 151 A CB -0.537 18.491 19.000 0.046 0.000 0.819 151 A HN 0.473 nan 8.150 nan 0.000 0.442 152 Q N -0.902 118.931 119.800 0.055 0.000 2.096 152 Q HA -0.313 4.023 4.340 -0.006 0.000 0.204 152 Q C 2.212 178.233 176.000 0.035 0.000 0.982 152 Q CA 2.139 57.965 55.803 0.038 0.000 0.850 152 Q CB -0.184 28.570 28.738 0.027 0.000 0.901 152 Q HN 0.637 nan 8.270 nan 0.000 0.422 153 Q N -0.418 119.411 119.800 0.049 0.000 2.079 153 Q HA -0.206 4.130 4.340 -0.006 0.000 0.200 153 Q C 1.708 177.748 176.000 0.067 0.000 0.974 153 Q CA 1.797 57.628 55.803 0.046 0.000 0.840 153 Q CB -0.669 28.096 28.738 0.046 0.000 0.898 153 Q HN 0.612 nan 8.270 nan 0.000 0.430 154 Y N 0.145 120.433 120.300 -0.019 0.000 2.145 154 Y HA -0.081 4.465 4.550 -0.006 0.000 0.286 154 Y C 1.425 177.318 175.900 -0.012 0.000 1.145 154 Y CA 1.672 59.761 58.100 -0.018 0.000 1.148 154 Y CB -0.117 38.328 38.460 -0.025 0.000 0.981 154 Y HN 0.174 nan 8.280 nan 0.000 0.507 155 L N -0.004 121.109 121.223 -0.183 0.000 2.558 155 L HA 0.023 4.359 4.340 -0.006 0.000 0.225 155 L C 0.501 177.283 176.870 -0.147 0.000 1.128 155 L CA 0.449 55.139 54.840 -0.251 0.000 0.868 155 L CB -0.254 41.749 42.059 -0.094 0.000 1.006 155 L HN 0.013 nan 8.230 nan 0.000 0.454 156 K N 0.388 120.733 120.400 -0.091 0.000 3.125 156 K HA -0.127 4.189 4.320 -0.006 0.000 0.268 156 K C -0.007 176.570 176.600 -0.037 0.000 1.078 156 K CA 0.295 56.548 56.287 -0.057 0.000 0.775 156 K CB -2.041 30.416 32.500 -0.071 0.000 1.253 156 K HN 0.212 nan 8.250 nan 0.000 0.486 157 S N -0.752 114.935 115.700 -0.023 0.000 2.603 157 S HA 0.201 4.667 4.470 -0.006 0.000 0.268 157 S C 1.589 176.186 174.600 -0.005 0.000 1.317 157 S CA -0.288 57.905 58.200 -0.011 0.000 1.012 157 S CB 1.330 64.530 63.200 0.000 0.000 0.926 157 S HN 0.346 nan 8.310 nan 0.000 0.539 158 T N 1.509 116.061 114.554 -0.003 0.000 2.857 158 T HA -0.006 4.340 4.350 -0.006 0.000 0.266 158 T C 0.755 175.457 174.700 0.003 0.000 1.048 158 T CA 0.817 62.916 62.100 -0.001 0.000 1.139 158 T CB -0.053 68.814 68.868 -0.001 0.000 0.874 158 T HN 0.674 nan 8.240 nan 0.000 0.455 159 K N 1.582 121.986 120.400 0.006 0.000 2.443 159 K HA 0.564 4.881 4.320 -0.006 0.000 0.251 159 K C -1.009 175.600 176.600 0.015 0.000 0.972 159 K CA -1.480 54.813 56.287 0.010 0.000 0.833 159 K CB 1.339 33.844 32.500 0.009 0.000 1.317 159 K HN 0.475 nan 8.250 nan 0.000 0.441 160 K N 1.124 121.535 120.400 0.019 0.000 2.270 160 K HA 0.367 4.683 4.320 -0.006 0.000 0.276 160 K C -1.875 174.742 176.600 0.028 0.000 1.023 160 K CA -1.210 55.092 56.287 0.025 0.000 0.955 160 K CB 0.357 32.874 32.500 0.028 0.000 0.975 160 K HN 0.539 nan 8.250 nan 0.000 0.471 161 P HA 0.151 nan 4.420 nan 0.000 0.274 161 P C -0.683 176.643 177.300 0.043 0.000 1.246 161 P CA -0.314 62.810 63.100 0.040 0.000 0.795 161 P CB 0.678 32.406 31.700 0.047 0.000 1.006 162 I N 0.977 121.576 120.570 0.049 0.000 2.404 162 I HA 0.354 4.520 4.170 -0.006 0.000 0.293 162 I C 0.239 176.397 176.117 0.068 0.000 0.992 162 I CA -0.782 60.550 61.300 0.052 0.000 1.149 162 I CB 1.433 39.459 38.000 0.044 0.000 1.315 162 I HN 0.127 nan 8.210 nan 0.000 0.446 163 I N 6.162 126.775 120.570 0.072 0.000 2.354 163 I HA 0.254 4.421 4.170 -0.006 0.000 0.286 163 I C -0.157 176.016 176.117 0.092 0.000 1.007 163 I CA -0.567 60.790 61.300 0.094 0.000 1.167 163 I CB 0.681 38.732 38.000 0.086 0.000 1.320 163 I HN 0.527 nan 8.210 nan 0.000 0.458 164 N N 5.210 123.960 118.700 0.084 0.000 2.497 164 N HA 0.009 4.745 4.740 -0.006 0.000 0.268 164 N C -1.066 174.460 175.510 0.028 0.000 1.171 164 N CA 0.067 53.092 53.050 -0.041 0.000 0.948 164 N CB 1.284 39.676 38.487 -0.158 0.000 1.069 164 N HN 0.493 nan 8.380 nan 0.000 0.460 165 W N 5.193 126.333 121.300 -0.267 0.000 2.322 165 W HA 0.313 4.968 4.660 -0.007 0.000 0.321 165 W C -1.334 175.017 176.519 -0.281 0.000 0.991 165 W CA -1.303 55.965 57.345 -0.128 0.000 1.448 165 W CB -0.422 29.027 29.460 -0.017 0.000 1.239 165 W HN 0.387 nan 8.180 nan 0.000 0.399 166 Y N 6.303 126.743 120.300 0.234 0.000 2.404 166 Y HA 0.340 4.886 4.550 -0.007 0.000 0.344 166 Y C 0.615 176.549 175.900 0.056 0.000 0.995 166 Y CA -0.199 57.964 58.100 0.105 0.000 1.201 166 Y CB 0.613 39.161 38.460 0.148 0.000 1.151 166 Y HN 0.062 nan 8.280 nan 0.000 0.517 167 I N 5.362 125.873 120.570 -0.098 0.000 2.354 167 I HA 0.245 4.411 4.170 -0.006 0.000 0.286 167 I C -0.279 175.711 176.117 -0.211 0.000 1.007 167 I CA -0.541 60.605 61.300 -0.255 0.000 1.167 167 I CB 1.112 38.701 38.000 -0.685 0.000 1.320 167 I HN 0.573 nan 8.210 nan 0.000 0.458 168 M N 7.925 127.318 119.600 -0.344 0.000 2.108 168 M HA 0.267 4.743 4.480 -0.006 0.000 0.347 168 M C 0.002 176.086 176.300 -0.361 0.000 1.326 168 M CA 0.026 54.838 55.300 -0.814 0.000 1.126 168 M CB 0.454 32.604 32.600 -0.750 0.000 1.606 168 M HN 0.714 nan 8.290 nan 0.000 0.462 169 T N 1.560 115.934 114.554 -0.300 0.000 2.922 169 T HA 0.808 5.154 4.350 -0.006 0.000 0.281 169 T C -0.061 174.563 174.700 -0.128 0.000 1.005 169 T CA -0.730 61.298 62.100 -0.119 0.000 0.982 169 T CB 1.537 70.375 68.868 -0.050 0.000 1.158 169 T HN 0.700 nan 8.240 nan 0.000 0.566 170 S N -1.268 114.394 115.700 -0.064 0.000 2.677 170 S HA 0.668 5.134 4.470 -0.006 0.000 0.304 170 S C 1.538 176.119 174.600 -0.032 0.000 1.108 170 S CA -0.442 57.730 58.200 -0.047 0.000 0.944 170 S CB 1.027 64.211 63.200 -0.028 0.000 1.127 170 S HN 1.103 nan 8.310 nan 0.000 0.511 171 G N 1.660 110.448 108.800 -0.020 0.000 2.574 171 G HA2 -0.166 3.790 3.960 -0.006 0.000 0.220 171 G HA3 -0.166 3.790 3.960 -0.006 0.000 0.220 171 G C -0.432 174.457 174.900 -0.018 0.000 1.173 171 G CA 1.285 46.376 45.100 -0.016 0.000 0.772 171 G HN 0.716 nan 8.290 nan 0.000 0.585 172 P HA -0.030 nan 4.420 nan 0.000 0.226 172 P C 1.513 178.810 177.300 -0.006 0.000 1.153 172 P CA 2.021 65.116 63.100 -0.009 0.000 0.777 172 P CB -0.054 31.643 31.700 -0.004 0.000 0.794 173 T N -4.827 109.724 114.554 -0.005 0.000 2.985 173 T HA 0.191 4.538 4.350 -0.006 0.000 0.254 173 T C 1.878 176.572 174.700 -0.009 0.000 1.021 173 T CA -0.230 61.877 62.100 0.012 0.000 0.957 173 T CB -0.103 68.791 68.868 0.044 0.000 1.047 173 T HN -0.160 nan 8.240 nan 0.000 0.511 174 R N 2.774 123.247 120.500 -0.044 0.000 2.103 174 R HA -0.048 4.288 4.340 -0.006 0.000 0.234 174 R C 2.023 178.234 176.300 -0.149 0.000 1.132 174 R CA 2.137 58.175 56.100 -0.103 0.000 0.925 174 R CB -1.152 29.096 30.300 -0.086 0.000 0.842 174 R HN 0.367 nan 8.270 nan 0.000 0.430 175 N N 0.324 118.965 118.700 -0.098 0.000 2.043 175 N HA -0.174 4.562 4.740 -0.006 0.000 0.193 175 N C 1.622 177.087 175.510 -0.076 0.000 1.037 175 N CA 1.993 54.986 53.050 -0.094 0.000 0.851 175 N CB -0.721 37.733 38.487 -0.056 0.000 1.027 175 N HN 0.414 nan 8.380 nan 0.000 0.422 176 A N 0.561 123.362 122.820 -0.032 0.000 1.877 176 A HA -0.128 4.188 4.320 -0.006 0.000 0.216 176 A C 2.434 180.049 177.584 0.052 0.000 1.186 176 A CA 2.102 54.147 52.037 0.014 0.000 0.620 176 A CB -1.173 17.838 19.000 0.018 0.000 0.822 176 A HN 0.331 nan 8.150 nan 0.000 0.443 177 T N -0.515 114.054 114.554 0.025 0.000 2.622 177 T HA -0.203 4.143 4.350 -0.006 0.000 0.266 177 T C 1.898 176.570 174.700 -0.047 0.000 1.047 177 T CA 1.732 63.870 62.100 0.062 0.000 1.159 177 T CB -0.300 68.574 68.868 0.010 0.000 0.863 177 T HN 0.679 nan 8.240 nan 0.000 0.422 178 E N 0.757 120.684 120.200 -0.456 0.000 2.077 178 E HA -0.143 4.204 4.350 -0.006 0.000 0.193 178 E C 2.675 179.152 176.600 -0.205 0.000 0.989 178 E CA 1.288 57.264 56.400 -0.706 0.000 0.800 178 E CB -0.330 28.842 29.700 -0.881 0.000 0.746 178 E HN 0.586 nan 8.360 nan 0.000 0.452 179 S N 0.316 115.954 115.700 -0.104 0.000 2.382 179 S HA -0.188 4.278 4.470 -0.006 0.000 0.228 179 S C 1.721 176.336 174.600 0.025 0.000 1.027 179 S CA 1.232 59.411 58.200 -0.035 0.000 0.991 179 S CB -0.570 62.626 63.200 -0.007 0.000 0.823 179 S HN 0.300 nan 8.310 nan 0.000 0.469 180 F N 1.054 120.971 119.950 -0.055 0.000 2.102 180 F HA 0.002 4.525 4.527 -0.006 0.000 0.298 180 F C 1.779 177.473 175.800 -0.176 0.000 1.105 180 F CA 1.158 59.126 58.000 -0.053 0.000 1.239 180 F CB -0.442 38.588 39.000 0.051 0.000 0.991 180 F HN 0.250 nan 8.300 nan 0.000 0.474 181 F N 0.249 120.077 119.950 -0.203 0.000 2.186 181 F HA -0.154 4.369 4.527 -0.006 0.000 0.299 181 F C 2.305 177.593 175.800 -0.853 0.000 1.090 181 F CA 1.427 59.146 58.000 -0.467 0.000 1.307 181 F CB -0.694 38.208 39.000 -0.164 0.000 1.019 181 F HN -0.069 nan 8.300 nan 0.000 0.489 182 I N -0.198 120.096 120.570 -0.460 0.000 2.202 182 I HA -0.258 3.909 4.170 -0.006 0.000 0.242 182 I C 2.098 177.991 176.117 -0.373 0.000 1.091 182 I CA 1.424 62.446 61.300 -0.463 0.000 1.368 182 I CB -0.539 37.356 38.000 -0.175 0.000 1.058 182 I HN 0.140 nan 8.210 nan 0.000 0.410 183 E N 0.725 120.731 120.200 -0.323 0.000 2.204 183 E HA -0.167 4.180 4.350 -0.006 0.000 0.195 183 E C 1.041 177.396 176.600 -0.408 0.000 0.990 183 E CA 0.802 57.029 56.400 -0.288 0.000 0.821 183 E CB -0.129 29.441 29.700 -0.215 0.000 0.750 183 E HN 0.484 nan 8.360 nan 0.000 0.477 184 N N 0.901 119.199 118.700 -0.671 0.000 2.251 184 N HA -0.001 4.735 4.740 -0.006 0.000 0.217 184 N C -0.307 174.778 175.510 -0.708 0.000 1.124 184 N CA 0.011 52.557 53.050 -0.839 0.000 0.843 184 N CB 0.201 37.744 38.487 -1.574 0.000 1.024 184 N HN 0.229 nan 8.380 nan 0.000 0.501 185 N N 0.814 119.231 118.700 -0.473 0.000 2.710 185 N HA -0.288 4.448 4.740 -0.006 0.000 0.249 185 N C -0.895 174.600 175.510 -0.024 0.000 1.059 185 N CA 0.218 53.157 53.050 -0.185 0.000 0.720 185 N CB -0.948 37.500 38.487 -0.066 0.000 0.983 185 N HN 0.311 nan 8.380 nan 0.000 0.544 186 Y N -2.974 117.214 120.300 -0.187 0.000 4.409 186 Y HA -0.333 4.213 4.550 -0.006 0.000 0.228 186 Y C 0.742 176.739 175.900 0.162 0.000 1.108 186 Y CA 1.231 59.387 58.100 0.093 0.000 1.955 186 Y CB -2.772 35.828 38.460 0.234 0.000 1.615 186 Y HN 0.394 nan 8.280 nan 0.000 0.665 187 F N -1.522 118.501 119.950 0.122 0.000 3.100 187 F HA -0.223 4.300 4.527 -0.006 0.000 0.283 187 F C 1.593 177.483 175.800 0.150 0.000 0.900 187 F CA 1.812 59.873 58.000 0.102 0.000 1.010 187 F CB -1.432 37.636 39.000 0.113 0.000 1.029 187 F HN 0.629 nan 8.300 nan 0.000 0.637 188 G N -1.296 107.651 108.800 0.245 0.000 2.218 188 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.216 188 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.216 188 G C 0.243 175.262 174.900 0.199 0.000 0.994 188 G CA -0.116 45.103 45.100 0.198 0.000 0.637 188 G HN 0.419 nan 8.290 nan 0.000 0.505 189 L N 0.943 122.334 121.223 0.280 0.000 2.468 189 L HA 0.422 4.758 4.340 -0.006 0.000 0.254 189 L C 0.370 177.317 176.870 0.129 0.000 1.171 189 L CA -1.097 53.880 54.840 0.229 0.000 0.809 189 L CB 0.312 42.578 42.059 0.344 0.000 1.155 189 L HN 0.044 nan 8.230 nan 0.000 0.473 190 N N 0.201 118.921 118.700 0.034 0.000 2.497 190 N HA 0.016 4.753 4.740 -0.006 0.000 0.271 190 N C 0.982 176.350 175.510 -0.237 0.000 1.142 190 N CA 0.092 53.092 53.050 -0.083 0.000 0.965 190 N CB 1.523 39.958 38.487 -0.088 0.000 1.077 190 N HN 0.651 nan 8.380 nan 0.000 0.462 191 S N 1.771 117.205 115.700 -0.444 0.000 2.387 191 S HA -0.233 4.234 4.470 -0.006 0.000 0.230 191 S C 1.212 175.594 174.600 -0.363 0.000 1.035 191 S CA 1.193 58.837 58.200 -0.927 0.000 1.014 191 S CB -0.664 62.179 63.200 -0.595 0.000 0.836 191 S HN 0.690 nan 8.310 nan 0.000 0.466 192 H N 1.834 120.738 119.070 -0.277 0.000 2.491 192 H HA -0.009 4.543 4.556 -0.007 0.000 0.290 192 H C 2.404 177.631 175.328 -0.167 0.000 1.050 192 H CA 1.145 57.090 56.048 -0.172 0.000 1.309 192 H CB -0.051 29.651 29.762 -0.099 0.000 1.392 192 H HN 0.770 nan 8.280 nan 0.000 0.554 193 Q N 1.034 120.811 119.800 -0.039 0.000 2.403 193 Q HA 0.068 4.404 4.340 -0.006 0.000 0.203 193 Q C -0.169 175.766 176.000 -0.108 0.000 0.932 193 Q CA 0.196 55.964 55.803 -0.058 0.000 0.945 193 Q CB 0.615 29.360 28.738 0.011 0.000 1.045 193 Q HN 0.075 nan 8.270 nan 0.000 0.511 194 V N 2.597 122.406 119.914 -0.176 0.000 2.293 194 V HA 0.383 4.499 4.120 -0.006 0.000 0.275 194 V C -0.469 175.307 176.094 -0.530 0.000 1.021 194 V CA -0.488 61.615 62.300 -0.328 0.000 0.815 194 V CB 1.065 32.764 31.823 -0.207 0.000 1.025 194 V HN 0.257 nan 8.190 nan 0.000 0.448 195 I N 5.545 125.762 120.570 -0.588 0.000 2.355 195 I HA 0.467 4.633 4.170 -0.006 0.000 0.288 195 I C -0.532 175.391 176.117 -0.323 0.000 0.999 195 I CA -0.241 60.831 61.300 -0.380 0.000 1.163 195 I CB 1.258 39.121 38.000 -0.229 0.000 1.316 195 I HN 0.365 nan 8.210 nan 0.000 0.454 196 F N 6.822 126.785 119.950 0.021 0.000 2.379 196 F HA 0.615 5.138 4.527 -0.007 0.000 0.332 196 F C -0.007 175.936 175.800 0.238 0.000 1.096 196 F CA -0.582 57.441 58.000 0.039 0.000 1.105 196 F CB 1.055 40.006 39.000 -0.082 0.000 1.189 196 F HN 0.298 nan 8.300 nan 0.000 0.515 197 F N -0.697 119.350 119.950 0.162 0.000 2.672 197 F HA 0.462 4.986 4.527 -0.006 0.000 0.311 197 F C -1.703 174.144 175.800 0.078 0.000 1.113 197 F CA -1.284 56.777 58.000 0.101 0.000 0.996 197 F CB 0.887 39.933 39.000 0.077 0.000 1.286 197 F HN 0.412 nan 8.300 nan 0.000 0.441 198 N N 3.023 121.729 118.700 0.011 0.000 2.479 198 N HA 0.278 5.014 4.740 -0.006 0.000 0.285 198 N C -0.999 174.482 175.510 -0.048 0.000 1.075 198 N CA -0.964 52.036 53.050 -0.083 0.000 0.967 198 N CB 1.421 39.905 38.487 -0.005 0.000 1.137 198 N HN 0.787 nan 8.380 nan 0.000 0.472 199 Q N 0.866 120.602 119.800 -0.108 0.000 2.317 199 Q HA 0.438 4.774 4.340 -0.006 0.000 0.229 199 Q C 0.311 176.319 176.000 0.014 0.000 0.984 199 Q CA -0.993 54.793 55.803 -0.029 0.000 0.911 199 Q CB 0.780 29.482 28.738 -0.060 0.000 1.217 199 Q HN 0.529 nan 8.270 nan 0.000 0.501 200 G N 0.194 109.021 108.800 0.044 0.000 2.535 200 G HA2 0.473 4.429 3.960 -0.006 0.000 0.282 200 G HA3 0.473 4.429 3.960 -0.006 0.000 0.282 200 G C -0.498 174.422 174.900 0.033 0.000 1.350 200 G CA 0.049 45.177 45.100 0.047 0.000 1.039 200 G HN 0.863 nan 8.290 nan 0.000 0.509 201 T N -3.039 111.536 114.554 0.035 0.000 2.888 201 T HA 0.745 5.091 4.350 -0.006 0.000 0.288 201 T C -0.661 174.050 174.700 0.019 0.000 1.063 201 T CA -0.851 61.262 62.100 0.021 0.000 1.010 201 T CB 1.712 70.591 68.868 0.018 0.000 1.214 201 T HN 0.371 nan 8.240 nan 0.000 0.533 202 L N 0.721 121.944 121.223 -0.001 0.000 2.445 202 L HA 0.553 4.889 4.340 -0.006 0.000 0.262 202 L C -2.737 174.137 176.870 0.007 0.000 0.974 202 L CA -2.620 52.210 54.840 -0.016 0.000 0.822 202 L CB 3.041 45.027 42.059 -0.121 0.000 1.339 202 L HN 0.494 nan 8.230 nan 0.000 0.409 203 P HA 0.108 nan 4.420 nan 0.000 0.272 203 P C -1.069 176.227 177.300 -0.007 0.000 1.223 203 P CA -0.437 62.633 63.100 -0.049 0.000 0.784 203 P CB 0.539 32.139 31.700 -0.166 0.000 0.923 204 C N 2.660 121.919 119.300 -0.068 0.000 2.401 204 C HA 0.548 5.004 4.460 -0.006 0.000 0.365 204 C C 0.186 175.142 174.990 -0.057 0.000 1.250 204 C CA -0.016 59.028 59.018 0.043 0.000 2.131 204 C CB -0.858 26.888 27.740 0.010 0.000 2.445 204 C HN 0.448 nan 8.230 nan 0.000 0.550 205 F N 1.720 121.656 119.950 -0.023 0.000 2.613 205 F HA 0.441 4.964 4.527 -0.007 0.000 0.342 205 F C 0.655 176.453 175.800 -0.003 0.000 1.066 205 F CA -0.809 57.187 58.000 -0.008 0.000 1.002 205 F CB 0.742 39.736 39.000 -0.009 0.000 1.319 205 F HN 0.584 nan 8.300 nan 0.000 0.495 206 N N 0.616 119.443 118.700 0.212 0.000 2.354 206 N HA 0.085 4.821 4.740 -0.006 0.000 0.246 206 N C 0.698 176.279 175.510 0.118 0.000 1.285 206 N CA -0.281 52.843 53.050 0.123 0.000 0.925 206 N CB 0.268 38.814 38.487 0.098 0.000 1.174 206 N HN 0.668 nan 8.380 nan 0.000 0.478 207 L N -0.945 120.324 121.223 0.077 0.000 2.081 207 L HA -0.243 4.093 4.340 -0.006 0.000 0.212 207 L C 2.564 179.464 176.870 0.050 0.000 1.080 207 L CA 1.679 56.554 54.840 0.058 0.000 0.754 207 L CB -0.487 41.599 42.059 0.045 0.000 0.893 207 L HN 0.709 nan 8.230 nan 0.000 0.433 208 Q N 0.193 120.027 119.800 0.057 0.000 2.291 208 Q HA -0.111 4.225 4.340 -0.006 0.000 0.205 208 Q C 1.357 177.380 176.000 0.039 0.000 0.970 208 Q CA 0.981 56.810 55.803 0.044 0.000 0.876 208 Q CB 0.103 28.870 28.738 0.048 0.000 0.935 208 Q HN 0.550 nan 8.270 nan 0.000 0.455 209 G N 1.013 109.857 108.800 0.073 0.000 2.147 209 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.244 209 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.244 209 G C 0.088 175.023 174.900 0.059 0.000 1.005 209 G CA 0.555 45.669 45.100 0.024 0.000 0.713 209 G HN 0.619 nan 8.290 nan 0.000 0.515 210 N N -1.325 117.485 118.700 0.182 0.000 2.159 210 N HA 0.202 4.938 4.740 -0.006 0.000 0.217 210 N C 0.140 175.812 175.510 0.271 0.000 1.223 210 N CA -0.010 53.158 53.050 0.197 0.000 0.896 210 N CB 0.545 39.093 38.487 0.102 0.000 1.064 210 N HN 0.221 nan 8.380 nan 0.000 0.518 211 K N 0.979 121.556 120.400 0.294 0.000 2.443 211 K HA 0.421 4.737 4.320 -0.006 0.000 0.252 211 K C -0.438 176.143 176.600 -0.032 0.000 0.933 211 K CA -0.490 55.877 56.287 0.134 0.000 0.792 211 K CB 2.444 34.989 32.500 0.075 0.000 1.185 211 K HN 0.035 nan 8.250 nan 0.000 0.425 212 I N 2.953 123.362 120.570 -0.268 0.000 2.529 212 I HA 0.026 4.192 4.170 -0.006 0.000 0.284 212 I C 0.106 176.082 176.117 -0.235 0.000 1.082 212 I CA -0.745 60.235 61.300 -0.534 0.000 1.406 212 I CB 0.387 38.117 38.000 -0.451 0.000 1.405 212 I HN 0.158 nan 8.210 nan 0.000 0.548 213 L N 7.147 128.249 121.223 -0.203 0.000 2.349 213 L HA 0.295 4.632 4.340 -0.006 0.000 0.275 213 L C -0.030 176.797 176.870 -0.073 0.000 1.115 213 L CA 0.194 54.979 54.840 -0.093 0.000 0.820 213 L CB 0.645 42.664 42.059 -0.066 0.000 1.135 213 L HN 0.390 nan 8.230 nan 0.000 0.445 214 L N 3.062 124.264 121.223 -0.034 0.000 2.326 214 L HA 0.229 4.565 4.340 -0.006 0.000 0.278 214 L C 1.310 178.171 176.870 -0.015 0.000 1.092 214 L CA -0.056 54.770 54.840 -0.024 0.000 0.810 214 L CB 1.382 43.446 42.059 0.008 0.000 1.153 214 L HN 0.759 nan 8.230 nan 0.000 0.439 215 E N 3.473 123.664 120.200 -0.015 0.000 2.075 215 E HA 0.109 4.455 4.350 -0.006 0.000 0.190 215 E C 0.071 176.714 176.600 0.072 0.000 0.969 215 E CA 0.538 56.967 56.400 0.048 0.000 0.815 215 E CB 0.510 30.229 29.700 0.031 0.000 0.776 215 E HN 0.500 nan 8.360 nan 0.000 0.457 216 L N -0.369 120.818 121.223 -0.059 0.000 2.230 216 L HA 0.356 4.692 4.340 -0.006 0.000 0.255 216 L C 0.951 177.688 176.870 -0.221 0.000 1.039 216 L CA -0.920 53.844 54.840 -0.127 0.000 0.846 216 L CB 1.214 43.164 42.059 -0.180 0.000 1.419 216 L HN -0.194 nan 8.230 nan 0.000 0.435 217 K N 0.790 121.019 120.400 -0.286 0.000 2.209 217 K HA -0.089 4.227 4.320 -0.006 0.000 0.204 217 K C 0.474 176.812 176.600 -0.436 0.000 1.048 217 K CA 1.222 57.321 56.287 -0.313 0.000 0.940 217 K CB -0.137 32.140 32.500 -0.371 0.000 0.729 217 K HN 0.561 nan 8.250 nan 0.000 0.451 218 N N -0.255 118.109 118.700 -0.560 0.000 2.553 218 N HA 0.037 4.773 4.740 -0.006 0.000 0.298 218 N C -1.298 173.677 175.510 -0.890 0.000 1.596 218 N CA -0.183 52.273 53.050 -0.989 0.000 0.910 218 N CB 1.181 39.409 38.487 -0.432 0.000 1.336 218 N HN -0.156 nan 8.380 nan 0.000 0.497 219 S N 0.611 115.882 115.700 -0.715 0.000 2.570 219 S HA 0.415 4.881 4.470 -0.006 0.000 0.286 219 S C -0.739 173.825 174.600 -0.061 0.000 1.143 219 S CA -0.935 57.147 58.200 -0.196 0.000 0.921 219 S CB 0.462 63.589 63.200 -0.122 0.000 1.108 219 S HN 0.349 nan 8.310 nan 0.000 0.456 220 I N 1.238 121.855 120.570 0.078 0.000 2.677 220 I HA 0.658 4.825 4.170 -0.006 0.000 0.305 220 I C 0.117 176.227 176.117 -0.011 0.000 0.988 220 I CA -0.780 60.532 61.300 0.019 0.000 1.260 220 I CB 0.927 38.929 38.000 0.003 0.000 1.410 220 I HN 0.484 nan 8.210 nan 0.000 0.523 221 C N 3.802 123.082 119.300 -0.034 0.000 2.593 221 C HA 0.397 4.854 4.460 -0.006 0.000 0.409 221 C C 0.237 175.209 174.990 -0.029 0.000 1.304 221 C CA -0.002 59.001 59.018 -0.025 0.000 2.007 221 C CB -0.252 27.468 27.740 -0.032 0.000 2.614 221 C HN 0.764 nan 8.230 nan 0.000 0.585 222 Q N 1.404 121.198 119.800 -0.011 0.000 2.416 222 Q HA 0.661 4.997 4.340 -0.006 0.000 0.281 222 Q C -0.944 175.056 176.000 0.002 0.000 1.067 222 Q CA -0.360 55.440 55.803 -0.005 0.000 0.809 222 Q CB 2.457 31.197 28.738 0.003 0.000 1.418 222 Q HN 0.869 nan 8.270 nan 0.000 0.411 223 S N -0.324 115.378 115.700 0.003 0.000 2.579 223 S HA 0.676 5.142 4.470 -0.006 0.000 0.272 223 S C -2.980 171.622 174.600 0.004 0.000 1.141 223 S CA -1.747 56.456 58.200 0.005 0.000 0.843 223 S CB 1.676 64.881 63.200 0.009 0.000 1.122 223 S HN 0.235 nan 8.310 nan 0.000 0.468 224 P HA 0.065 nan 4.420 nan 0.000 0.261 224 P C -0.051 177.255 177.300 0.008 0.000 1.173 224 P CA 0.292 63.396 63.100 0.006 0.000 0.760 224 P CB 0.177 31.880 31.700 0.005 0.000 0.783 225 D N 2.446 122.852 120.400 0.011 0.000 2.346 225 D HA 0.159 4.796 4.640 -0.006 0.000 0.248 225 D C 0.802 177.123 176.300 0.035 0.000 1.173 225 D CA 0.046 54.052 54.000 0.011 0.000 0.878 225 D CB -0.898 39.921 40.800 0.031 0.000 0.919 225 D HN 0.538 nan 8.370 nan 0.000 0.513 226 G N 1.229 110.055 108.800 0.043 0.000 2.705 226 G HA2 -0.248 3.709 3.960 -0.006 0.000 0.686 226 G HA3 -0.248 3.709 3.960 -0.006 0.000 0.686 226 G C 0.478 175.406 174.900 0.048 0.000 1.285 226 G CA -0.281 44.865 45.100 0.077 0.000 0.800 226 G HN 0.311 nan 8.290 nan 0.000 0.611 227 N N -0.029 118.695 118.700 0.041 0.000 2.519 227 N HA 0.039 4.775 4.740 -0.006 0.000 0.186 227 N C 2.106 177.581 175.510 -0.059 0.000 1.062 227 N CA 2.230 55.273 53.050 -0.011 0.000 0.910 227 N CB -0.375 38.111 38.487 -0.002 0.000 0.958 227 N HN 1.312 nan 8.380 nan 0.000 0.445 228 G N -0.332 108.463 108.800 -0.007 0.000 2.534 228 G HA2 -0.038 3.918 3.960 -0.006 0.000 0.217 228 G HA3 -0.038 3.918 3.960 -0.006 0.000 0.217 228 G C 1.317 176.235 174.900 0.032 0.000 1.128 228 G CA 0.397 45.498 45.100 0.003 0.000 0.784 228 G HN 0.494 nan 8.290 nan 0.000 0.542 229 G N 0.497 109.317 108.800 0.033 0.000 2.848 229 G HA2 0.037 3.993 3.960 -0.006 0.000 0.208 229 G HA3 0.037 3.993 3.960 -0.006 0.000 0.208 229 G C 1.505 176.422 174.900 0.028 0.000 1.152 229 G CA 0.408 45.548 45.100 0.068 0.000 0.789 229 G HN 0.455 nan 8.290 nan 0.000 0.531 230 L N -1.057 120.104 121.223 -0.104 0.000 2.046 230 L HA -0.059 4.277 4.340 -0.006 0.000 0.208 230 L C 2.533 179.356 176.870 -0.078 0.000 1.077 230 L CA 1.456 56.222 54.840 -0.123 0.000 0.747 230 L CB -0.264 41.630 42.059 -0.275 0.000 0.896 230 L HN 0.328 nan 8.230 nan 0.000 0.432 231 Y N 0.282 120.654 120.300 0.121 0.000 2.128 231 Y HA -0.319 4.227 4.550 -0.006 0.000 0.284 231 Y C 2.777 178.737 175.900 0.099 0.000 1.154 231 Y CA 1.944 60.118 58.100 0.123 0.000 1.149 231 Y CB -0.431 38.160 38.460 0.218 0.000 0.976 231 Y HN 0.193 nan 8.280 nan 0.000 0.505 232 K N 0.620 121.173 120.400 0.254 0.000 2.097 232 K HA -0.141 4.175 4.320 -0.006 0.000 0.205 232 K C 2.298 178.982 176.600 0.140 0.000 1.050 232 K CA 1.040 57.430 56.287 0.172 0.000 0.938 232 K CB -0.311 32.287 32.500 0.163 0.000 0.718 232 K HN 0.253 nan 8.250 nan 0.000 0.442 233 A N 1.397 124.319 122.820 0.168 0.000 1.933 233 A HA -0.117 4.199 4.320 -0.006 0.000 0.218 233 A C 2.091 179.792 177.584 0.195 0.000 1.175 233 A CA 1.168 53.348 52.037 0.237 0.000 0.628 233 A CB -0.557 18.637 19.000 0.323 0.000 0.814 233 A HN 0.329 nan 8.150 nan 0.000 0.444 234 L N -0.678 120.600 121.223 0.093 0.000 2.017 234 L HA -0.217 4.119 4.340 -0.006 0.000 0.208 234 L C 2.704 179.490 176.870 -0.140 0.000 1.073 234 L CA 2.067 56.807 54.840 -0.166 0.000 0.745 234 L CB -0.404 41.580 42.059 -0.125 0.000 0.894 234 L HN 0.501 nan 8.230 nan 0.000 0.432 235 K N 0.120 120.498 120.400 -0.037 0.000 1.984 235 K HA -0.195 4.121 4.320 -0.006 0.000 0.209 235 K C 1.695 178.280 176.600 -0.025 0.000 1.046 235 K CA 1.880 58.144 56.287 -0.039 0.000 0.934 235 K CB -0.065 32.431 32.500 -0.007 0.000 0.717 235 K HN 0.171 nan 8.250 nan 0.000 0.438 236 D N 0.817 121.228 120.400 0.018 0.000 2.182 236 D HA -0.136 4.500 4.640 -0.006 0.000 0.201 236 D C 1.185 177.502 176.300 0.028 0.000 0.986 236 D CA 0.928 54.947 54.000 0.032 0.000 0.847 236 D CB -0.215 40.622 40.800 0.063 0.000 0.942 236 D HN 0.278 nan 8.370 nan 0.000 0.467 237 N N -0.278 118.435 118.700 0.022 0.000 2.322 237 N HA 0.080 4.816 4.740 -0.006 0.000 0.194 237 N C 0.994 176.473 175.510 -0.052 0.000 1.126 237 N CA 0.591 53.655 53.050 0.022 0.000 0.845 237 N CB 1.098 39.649 38.487 0.107 0.000 0.976 237 N HN 0.156 nan 8.380 nan 0.000 0.475 238 G N 1.505 110.258 108.800 -0.077 0.000 2.179 238 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.257 238 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.257 238 G C 0.954 175.758 174.900 -0.159 0.000 1.010 238 G CA 0.002 45.047 45.100 -0.092 0.000 0.736 238 G HN 0.278 nan 8.290 nan 0.000 0.513 239 I N -0.656 119.740 120.570 -0.289 0.000 2.353 239 I HA -0.025 4.141 4.170 -0.006 0.000 0.248 239 I C 2.672 178.553 176.117 -0.393 0.000 1.119 239 I CA 1.186 62.209 61.300 -0.463 0.000 1.417 239 I CB -1.003 36.483 38.000 -0.855 0.000 1.078 239 I HN 0.323 nan 8.210 nan 0.000 0.421 240 L N 1.313 122.365 121.223 -0.285 0.000 2.046 240 L HA -0.199 4.137 4.340 -0.006 0.000 0.208 240 L C 2.038 178.818 176.870 -0.151 0.000 1.077 240 L CA 1.937 56.652 54.840 -0.208 0.000 0.747 240 L CB -0.812 41.155 42.059 -0.153 0.000 0.896 240 L HN 0.168 nan 8.230 nan 0.000 0.432 241 D N -0.749 119.578 120.400 -0.122 0.000 2.144 241 D HA -0.200 4.436 4.640 -0.006 0.000 0.199 241 D C 1.788 178.050 176.300 -0.064 0.000 0.984 241 D CA 1.391 55.343 54.000 -0.080 0.000 0.834 241 D CB -0.101 40.662 40.800 -0.060 0.000 0.955 241 D HN 0.436 nan 8.370 nan 0.000 0.465 242 D N 0.021 120.375 120.400 -0.076 0.000 2.117 242 D HA -0.064 4.572 4.640 -0.006 0.000 0.198 242 D C 2.272 178.572 176.300 0.000 0.000 0.982 242 D CA 0.508 54.500 54.000 -0.014 0.000 0.828 242 D CB -0.025 40.802 40.800 0.045 0.000 0.967 242 D HN 0.104 nan 8.370 nan 0.000 0.464 243 L N 0.255 121.431 121.223 -0.079 0.000 2.017 243 L HA -0.165 4.171 4.340 -0.006 0.000 0.208 243 L C 2.173 179.029 176.870 -0.022 0.000 1.073 243 L CA 0.979 55.791 54.840 -0.047 0.000 0.745 243 L CB -0.620 41.365 42.059 -0.122 0.000 0.894 243 L HN 0.122 nan 8.230 nan 0.000 0.432 244 N N -0.553 118.121 118.700 -0.043 0.000 2.188 244 N HA -0.170 4.566 4.740 -0.006 0.000 0.184 244 N C 2.090 177.591 175.510 -0.014 0.000 1.018 244 N CA 1.571 54.602 53.050 -0.033 0.000 0.858 244 N CB -0.239 38.221 38.487 -0.044 0.000 0.989 244 N HN 0.186 nan 8.380 nan 0.000 0.426 245 S N 0.776 116.471 115.700 -0.009 0.000 2.382 245 S HA -0.033 4.433 4.470 -0.006 0.000 0.228 245 S C 1.596 176.206 174.600 0.017 0.000 1.027 245 S CA 1.141 59.343 58.200 0.003 0.000 0.991 245 S CB 0.078 63.282 63.200 0.005 0.000 0.823 245 S HN 0.241 nan 8.310 nan 0.000 0.469 246 K N -0.323 120.095 120.400 0.031 0.000 2.426 246 K HA 0.212 4.528 4.320 -0.006 0.000 0.193 246 K C 1.109 177.731 176.600 0.037 0.000 1.028 246 K CA 0.486 56.800 56.287 0.045 0.000 1.047 246 K CB 0.051 32.597 32.500 0.078 0.000 0.821 246 K HN 0.477 nan 8.250 nan 0.000 0.513 247 G N 1.985 110.798 108.800 0.021 0.000 2.147 247 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.244 247 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.244 247 G C 0.062 174.968 174.900 0.010 0.000 1.005 247 G CA -0.227 44.879 45.100 0.011 0.000 0.713 247 G HN 0.222 nan 8.290 nan 0.000 0.515 248 I N 0.193 120.776 120.570 0.022 0.000 2.556 248 I HA 0.192 4.358 4.170 -0.006 0.000 0.284 248 I C 1.373 177.465 176.117 -0.041 0.000 1.114 248 I CA -0.127 61.191 61.300 0.029 0.000 1.418 248 I CB 0.965 39.015 38.000 0.084 0.000 1.394 248 I HN -0.083 nan 8.210 nan 0.000 0.552 249 K N 4.573 124.898 120.400 -0.126 0.000 2.370 249 K HA 0.228 4.544 4.320 -0.006 0.000 0.194 249 K C 0.015 176.331 176.600 -0.474 0.000 1.070 249 K CA 0.454 56.538 56.287 -0.338 0.000 0.998 249 K CB 0.443 32.635 32.500 -0.514 0.000 0.911 249 K HN 0.536 nan 8.250 nan 0.000 0.533 250 H N -0.301 118.840 119.070 0.118 0.000 2.600 250 H HA 0.429 4.981 4.556 -0.006 0.000 0.357 250 H C -0.897 174.506 175.328 0.124 0.000 1.106 250 H CA -0.777 55.354 56.048 0.138 0.000 1.193 250 H CB 2.412 32.351 29.762 0.295 0.000 1.594 250 H HN -0.052 nan 8.280 nan 0.000 0.526 251 I N 2.004 122.667 120.570 0.155 0.000 2.582 251 I HA 0.203 4.369 4.170 -0.006 0.000 0.292 251 I C -0.890 175.440 176.117 0.354 0.000 1.066 251 I CA -0.588 60.860 61.300 0.248 0.000 1.053 251 I CB 2.278 40.388 38.000 0.183 0.000 1.241 251 I HN 0.643 nan 8.210 nan 0.000 0.421 252 H N 8.450 127.732 119.070 0.354 0.000 2.541 252 H HA 0.484 5.036 4.556 -0.007 0.000 0.316 252 H C -1.353 174.300 175.328 0.541 0.000 1.043 252 H CA -1.010 55.314 56.048 0.459 0.000 1.232 252 H CB 1.127 31.155 29.762 0.444 0.000 1.406 252 H HN 0.549 nan 8.280 nan 0.000 0.469 253 M N 6.147 126.144 119.600 0.663 0.000 2.238 253 M HA 0.236 4.712 4.480 -0.006 0.000 0.350 253 M C -1.325 175.221 176.300 0.411 0.000 1.138 253 M CA -0.837 54.753 55.300 0.482 0.000 1.040 253 M CB 1.497 34.457 32.600 0.599 0.000 1.639 253 M HN 0.608 nan 8.290 nan 0.000 0.451 254 Y N 0.374 120.739 120.300 0.108 0.000 2.655 254 Y HA 0.647 5.193 4.550 -0.007 0.000 0.336 254 Y C -1.256 174.727 175.900 0.138 0.000 1.154 254 Y CA -1.575 56.573 58.100 0.080 0.000 1.055 254 Y CB 0.766 39.206 38.460 -0.034 0.000 1.295 254 Y HN 0.709 nan 8.280 nan 0.000 0.465 255 C N 2.387 121.792 119.300 0.175 0.000 2.435 255 C HA 0.360 4.816 4.460 -0.006 0.000 0.375 255 C C 1.721 176.811 174.990 0.166 0.000 1.281 255 C CA 0.053 59.140 59.018 0.114 0.000 1.963 255 C CB 0.482 28.327 27.740 0.176 0.000 2.490 255 C HN 0.937 nan 8.230 nan 0.000 0.557 256 V N 4.633 124.582 119.914 0.059 0.000 2.759 256 V HA -0.082 4.035 4.120 -0.006 0.000 0.256 256 V C 1.943 178.086 176.094 0.083 0.000 1.080 256 V CA 2.725 65.085 62.300 0.102 0.000 1.101 256 V CB -0.433 31.398 31.823 0.015 0.000 0.698 256 V HN 1.049 nan 8.190 nan 0.000 0.477 257 D N -0.370 120.064 120.400 0.058 0.000 2.363 257 D HA -0.076 4.560 4.640 -0.006 0.000 0.220 257 D C 0.910 177.225 176.300 0.023 0.000 0.994 257 D CA 0.195 54.198 54.000 0.005 0.000 0.890 257 D CB -0.737 40.045 40.800 -0.030 0.000 0.906 257 D HN 0.496 nan 8.370 nan 0.000 0.530 258 N N 0.597 119.363 118.700 0.110 0.000 2.482 258 N HA 0.002 4.738 4.740 -0.006 0.000 0.242 258 N C 1.178 176.749 175.510 0.102 0.000 1.100 258 N CA -0.356 52.751 53.050 0.095 0.000 0.946 258 N CB 0.453 39.070 38.487 0.216 0.000 1.227 258 N HN 0.299 nan 8.380 nan 0.000 0.508 259 C N 2.670 122.009 119.300 0.066 0.000 2.422 259 C HA 0.040 4.496 4.460 -0.006 0.000 0.286 259 C C 1.734 176.835 174.990 0.185 0.000 1.412 259 C CA 0.066 59.163 59.018 0.132 0.000 1.786 259 C CB -1.360 26.457 27.740 0.128 0.000 1.835 259 C HN 0.722 nan 8.230 nan 0.000 0.533 260 L N 0.517 121.790 121.223 0.083 0.000 2.585 260 L HA 0.223 4.559 4.340 -0.006 0.000 0.226 260 L C 1.372 178.234 176.870 -0.013 0.000 1.113 260 L CA -0.170 54.666 54.840 -0.006 0.000 0.876 260 L CB -0.403 41.622 42.059 -0.057 0.000 1.072 260 L HN 0.205 nan 8.230 nan 0.000 0.468 261 V N 2.389 122.322 119.914 0.032 0.000 2.678 261 V HA -0.163 3.953 4.120 -0.006 0.000 0.304 261 V C 0.574 176.609 176.094 -0.098 0.000 1.086 261 V CA 0.549 62.846 62.300 -0.005 0.000 1.246 261 V CB 0.217 32.036 31.823 -0.006 0.000 0.861 261 V HN 0.312 nan 8.190 nan 0.000 0.491 262 K N 6.375 126.741 120.400 -0.057 0.000 2.184 262 K HA 0.331 4.647 4.320 -0.006 0.000 0.259 262 K C -0.491 176.182 176.600 0.122 0.000 1.119 262 K CA -0.447 55.807 56.287 -0.054 0.000 0.991 262 K CB 0.845 33.377 32.500 0.054 0.000 1.522 262 K HN 0.626 nan 8.250 nan 0.000 0.405 263 V N 2.155 122.061 119.914 -0.013 0.000 2.599 263 V HA -0.035 4.082 4.120 -0.006 0.000 0.300 263 V C 1.080 177.353 176.094 0.299 0.000 1.034 263 V CA 0.518 62.802 62.300 -0.026 0.000 1.115 263 V CB 0.369 32.034 31.823 -0.263 0.000 0.934 263 V HN 0.962 nan 8.190 nan 0.000 0.485 264 A N 3.753 126.906 122.820 0.556 0.000 2.822 264 A HA -0.192 4.124 4.320 -0.006 0.000 0.287 264 A C 0.568 178.275 177.584 0.204 0.000 1.479 264 A CA 0.786 53.054 52.037 0.385 0.000 0.779 264 A CB -1.812 17.319 19.000 0.219 0.000 1.022 264 A HN 1.096 nan 8.150 nan 0.000 0.532 265 D N 0.111 120.630 120.400 0.198 0.000 2.479 265 D HA 0.164 4.801 4.640 -0.006 0.000 0.257 265 D C 0.001 176.346 176.300 0.076 0.000 1.230 265 D CA -0.719 53.380 54.000 0.164 0.000 0.912 265 D CB 0.724 41.612 40.800 0.147 0.000 1.130 265 D HN 0.361 nan 8.370 nan 0.000 0.515 266 P HA -0.148 nan 4.420 nan 0.000 0.220 266 P C 1.838 179.147 177.300 0.015 0.000 1.148 266 P CA 0.800 63.876 63.100 -0.040 0.000 0.803 266 P CB 0.343 31.971 31.700 -0.118 0.000 0.782 267 I N -1.601 119.016 120.570 0.078 0.000 2.252 267 I HA -0.225 3.941 4.170 -0.006 0.000 0.245 267 I C 2.464 178.702 176.117 0.201 0.000 1.102 267 I CA 1.207 62.613 61.300 0.176 0.000 1.385 267 I CB -0.595 37.507 38.000 0.170 0.000 1.064 267 I HN -0.157 nan 8.210 nan 0.000 0.414 268 F N 1.618 121.546 119.950 -0.037 0.000 2.113 268 F HA -0.147 4.376 4.527 -0.006 0.000 0.297 268 F C 2.240 177.952 175.800 -0.147 0.000 1.103 268 F CA 1.449 59.407 58.000 -0.070 0.000 1.248 268 F CB -0.444 38.485 39.000 -0.118 0.000 0.999 268 F HN -0.086 nan 8.300 nan 0.000 0.475 269 I N -0.173 120.294 120.570 -0.172 0.000 2.252 269 I HA -0.209 3.957 4.170 -0.006 0.000 0.245 269 I C 2.710 178.540 176.117 -0.478 0.000 1.102 269 I CA 1.403 62.471 61.300 -0.386 0.000 1.385 269 I CB -1.211 36.678 38.000 -0.185 0.000 1.064 269 I HN 0.240 nan 8.210 nan 0.000 0.414 270 G N 0.571 109.198 108.800 -0.288 0.000 2.408 270 G HA2 -0.301 3.656 3.960 -0.006 0.000 0.217 270 G HA3 -0.301 3.656 3.960 -0.006 0.000 0.217 270 G C 1.577 176.092 174.900 -0.641 0.000 1.150 270 G CA 0.376 45.290 45.100 -0.310 0.000 0.776 270 G HN 0.318 nan 8.290 nan 0.000 0.542 271 F N 2.680 122.061 119.950 -0.948 0.000 2.069 271 F HA -0.004 4.520 4.527 -0.006 0.000 0.298 271 F C 2.712 177.900 175.800 -1.021 0.000 1.113 271 F CA 1.294 58.431 58.000 -1.438 0.000 1.214 271 F CB -0.637 37.806 39.000 -0.929 0.000 0.978 271 F HN 0.225 nan 8.300 nan 0.000 0.474 272 A N 0.719 122.942 122.820 -0.996 0.000 1.902 272 A HA -0.135 4.181 4.320 -0.006 0.000 0.217 272 A C 2.399 179.440 177.584 -0.906 0.000 1.181 272 A CA 1.986 53.355 52.037 -1.114 0.000 0.623 272 A CB -1.225 16.697 19.000 -1.798 0.000 0.818 272 A HN 0.514 nan 8.150 nan 0.000 0.443 273 I N -0.375 119.746 120.570 -0.748 0.000 2.202 273 I HA -0.248 3.918 4.170 -0.006 0.000 0.242 273 I C 2.994 178.838 176.117 -0.455 0.000 1.091 273 I CA 0.995 62.006 61.300 -0.482 0.000 1.368 273 I CB -0.388 37.379 38.000 -0.388 0.000 1.058 273 I HN 0.351 nan 8.210 nan 0.000 0.410 274 A N 0.584 123.089 122.820 -0.526 0.000 1.908 274 A HA -0.195 4.121 4.320 -0.006 0.000 0.218 274 A C 2.125 179.417 177.584 -0.486 0.000 1.181 274 A CA 1.642 53.438 52.037 -0.402 0.000 0.627 274 A CB -0.261 18.517 19.000 -0.369 0.000 0.818 274 A HN 0.224 nan 8.150 nan 0.000 0.445 275 K N -0.865 119.024 120.400 -0.852 0.000 2.393 275 K HA 0.115 4.431 4.320 -0.006 0.000 0.193 275 K C -0.106 175.918 176.600 -0.960 0.000 1.026 275 K CA 0.361 55.995 56.287 -1.088 0.000 1.064 275 K CB 0.100 31.321 32.500 -2.133 0.000 0.833 275 K HN 0.596 nan 8.250 nan 0.000 0.521 276 K N 0.559 120.542 120.400 -0.695 0.000 3.125 276 K HA -0.158 4.159 4.320 -0.006 0.000 0.268 276 K C -0.601 175.834 176.600 -0.275 0.000 1.078 276 K CA 0.279 56.340 56.287 -0.377 0.000 0.775 276 K CB -2.063 30.300 32.500 -0.229 0.000 1.253 276 K HN 0.105 nan 8.250 nan 0.000 0.486 277 F N 0.140 119.887 119.950 -0.338 0.000 2.418 277 F HA 0.041 4.564 4.527 -0.007 0.000 0.341 277 F C 1.812 177.511 175.800 -0.168 0.000 1.120 277 F CA -0.889 56.920 58.000 -0.318 0.000 1.232 277 F CB 0.730 39.430 39.000 -0.499 0.000 1.175 277 F HN 0.007 nan 8.300 nan 0.000 0.569 278 D N 1.328 121.698 120.400 -0.049 0.000 2.271 278 D HA 0.133 4.769 4.640 -0.006 0.000 0.206 278 D C -0.067 176.067 176.300 -0.277 0.000 0.967 278 D CA 1.001 54.822 54.000 -0.298 0.000 0.867 278 D CB 0.620 40.824 40.800 -0.993 0.000 0.960 278 D HN 0.200 nan 8.370 nan 0.000 0.509 279 L N -0.316 120.748 121.223 -0.265 0.000 2.505 279 L HA 0.607 4.943 4.340 -0.006 0.000 0.259 279 L C -1.927 174.663 176.870 -0.467 0.000 0.952 279 L CA -0.561 54.105 54.840 -0.291 0.000 0.840 279 L CB 2.046 43.898 42.059 -0.345 0.000 1.358 279 L HN -0.126 nan 8.230 nan 0.000 0.409 280 A N 1.886 124.478 122.820 -0.380 0.000 2.587 280 A HA 0.849 5.165 4.320 -0.006 0.000 0.293 280 A C -1.186 176.353 177.584 -0.076 0.000 1.087 280 A CA -0.435 51.314 52.037 -0.480 0.000 0.692 280 A CB 2.346 21.180 19.000 -0.276 0.000 1.291 280 A HN 0.541 nan 8.150 nan 0.000 0.407 281 T N 0.190 114.754 114.554 0.017 0.000 2.894 281 T HA 0.528 4.874 4.350 -0.006 0.000 0.309 281 T C -1.204 173.583 174.700 0.144 0.000 1.208 281 T CA -0.502 61.784 62.100 0.310 0.000 1.016 281 T CB 1.141 70.214 68.868 0.342 0.000 1.192 281 T HN 0.613 nan 8.240 nan 0.000 0.491 282 K N 1.808 122.172 120.400 -0.059 0.000 2.123 282 K HA 0.759 5.075 4.320 -0.006 0.000 0.259 282 K C -0.601 175.901 176.600 -0.163 0.000 0.960 282 K CA -0.787 55.344 56.287 -0.259 0.000 0.872 282 K CB 1.738 33.929 32.500 -0.513 0.000 1.079 282 K HN 0.484 nan 8.250 nan 0.000 0.440 283 V N -1.018 118.797 119.914 -0.165 0.000 3.159 283 V HA 0.761 4.877 4.120 -0.006 0.000 0.308 283 V C -0.656 175.335 176.094 -0.172 0.000 1.190 283 V CA -0.951 61.250 62.300 -0.164 0.000 1.037 283 V CB 1.683 33.450 31.823 -0.093 0.000 1.060 283 V HN 0.566 nan 8.190 nan 0.000 0.437 284 V N -0.973 118.832 119.914 -0.183 0.000 3.102 284 V HA 0.801 4.918 4.120 -0.006 0.000 0.312 284 V C 0.101 176.140 176.094 -0.090 0.000 1.135 284 V CA -0.804 61.420 62.300 -0.126 0.000 1.022 284 V CB 1.721 33.477 31.823 -0.111 0.000 1.056 284 V HN 1.286 nan 8.190 nan 0.000 0.436 285 R N 1.429 121.896 120.500 -0.054 0.000 2.489 285 R HA 0.260 4.596 4.340 -0.006 0.000 0.287 285 R C 0.227 176.511 176.300 -0.026 0.000 1.053 285 R CA -0.059 56.018 56.100 -0.038 0.000 1.036 285 R CB -0.008 30.277 30.300 -0.025 0.000 0.966 285 R HN 1.029 nan 8.270 nan 0.000 0.432 286 K N 3.040 123.423 120.400 -0.028 0.000 2.489 286 K HA -0.032 4.284 4.320 -0.006 0.000 0.278 286 K C 1.512 178.113 176.600 0.003 0.000 1.000 286 K CA 0.310 56.589 56.287 -0.014 0.000 1.012 286 K CB 0.409 32.898 32.500 -0.019 0.000 0.903 286 K HN 0.659 nan 8.250 nan 0.000 0.485 287 R N 2.191 122.701 120.500 0.017 0.000 2.070 287 R HA -0.152 4.184 4.340 -0.006 0.000 0.232 287 R C -0.190 176.116 176.300 0.011 0.000 1.138 287 R CA 2.520 58.631 56.100 0.018 0.000 0.936 287 R CB 0.091 30.407 30.300 0.027 0.000 0.839 287 R HN 0.931 nan 8.270 nan 0.000 0.429 288 D N -4.202 116.203 120.400 0.009 0.000 2.615 288 D HA 0.303 4.939 4.640 -0.006 0.000 0.267 288 D C -0.092 176.214 176.300 0.010 0.000 1.236 288 D CA -0.159 53.846 54.000 0.009 0.000 0.839 288 D CB 0.880 41.684 40.800 0.007 0.000 1.380 288 D HN 0.009 nan 8.370 nan 0.000 0.433 289 A N 0.266 123.095 122.820 0.016 0.000 2.032 289 A HA -0.218 4.099 4.320 -0.006 0.000 0.221 289 A C 1.389 178.985 177.584 0.020 0.000 1.165 289 A CA 1.417 53.467 52.037 0.021 0.000 0.645 289 A CB -0.774 18.242 19.000 0.027 0.000 0.807 289 A HN 0.571 nan 8.150 nan 0.000 0.453 290 N N -0.273 118.435 118.700 0.012 0.000 2.280 290 N HA 0.030 4.766 4.740 -0.006 0.000 0.192 290 N C 0.305 175.807 175.510 -0.012 0.000 1.109 290 N CA 0.058 53.114 53.050 0.009 0.000 0.855 290 N CB 0.099 38.590 38.487 0.007 0.000 0.974 290 N HN 0.774 nan 8.380 nan 0.000 0.482 291 E N 0.873 121.063 120.200 -0.017 0.000 2.415 291 E HA 0.029 4.375 4.350 -0.006 0.000 0.263 291 E C -0.433 176.109 176.600 -0.096 0.000 0.995 291 E CA 0.132 56.506 56.400 -0.044 0.000 0.915 291 E CB 0.478 30.170 29.700 -0.012 0.000 0.951 291 E HN -0.104 nan 8.360 nan 0.000 0.449 292 S N 4.034 119.595 115.700 -0.231 0.000 4.120 292 S HA 0.154 4.620 4.470 -0.006 0.000 0.215 292 S C -0.580 173.666 174.600 -0.591 0.000 1.347 292 S CA -0.416 57.407 58.200 -0.627 0.000 0.889 292 S CB -0.762 61.907 63.200 -0.885 0.000 1.585 292 S HN 0.411 nan 8.310 nan 0.000 0.447 293 V N -0.610 119.222 119.914 -0.137 0.000 2.841 293 V HA 0.943 5.059 4.120 -0.006 0.000 0.310 293 V C 0.419 176.593 176.094 0.134 0.000 1.090 293 V CA -1.087 61.236 62.300 0.037 0.000 0.930 293 V CB 1.196 33.009 31.823 -0.016 0.000 1.014 293 V HN 0.425 nan 8.190 nan 0.000 0.425 294 G N 2.441 111.295 108.800 0.091 0.000 2.606 294 G HA2 0.584 4.540 3.960 -0.006 0.000 0.252 294 G HA3 0.584 4.540 3.960 -0.006 0.000 0.252 294 G C -0.806 174.004 174.900 -0.149 0.000 1.206 294 G CA -0.689 44.352 45.100 -0.098 0.000 0.861 294 G HN 0.864 nan 8.290 nan 0.000 0.561 295 L N 0.422 121.519 121.223 -0.210 0.000 2.362 295 L HA 0.355 4.692 4.340 -0.006 0.000 0.275 295 L C -0.730 176.022 176.870 -0.197 0.000 0.998 295 L CA -0.935 53.799 54.840 -0.177 0.000 0.820 295 L CB 2.136 44.097 42.059 -0.162 0.000 1.270 295 L HN 0.257 nan 8.230 nan 0.000 0.415 296 I N 4.123 124.625 120.570 -0.114 0.000 2.396 296 I HA 0.336 4.502 4.170 -0.006 0.000 0.289 296 I C 0.291 176.375 176.117 -0.055 0.000 1.056 296 I CA 0.210 61.488 61.300 -0.036 0.000 1.365 296 I CB 1.182 39.238 38.000 0.093 0.000 1.407 296 I HN 0.350 nan 8.210 nan 0.000 0.509 297 V N 4.607 124.489 119.914 -0.053 0.000 3.181 297 V HA 0.663 4.779 4.120 -0.006 0.000 0.307 297 V C -1.371 174.739 176.094 0.027 0.000 1.310 297 V CA -1.146 61.136 62.300 -0.031 0.000 1.067 297 V CB 1.947 33.743 31.823 -0.045 0.000 1.081 297 V HN 0.452 nan 8.190 nan 0.000 0.453 298 L N 1.937 123.204 121.223 0.073 0.000 2.296 298 L HA 0.669 5.005 4.340 -0.006 0.000 0.286 298 L C -0.472 176.491 176.870 0.155 0.000 1.023 298 L CA 0.120 55.003 54.840 0.071 0.000 0.812 298 L CB 1.230 43.316 42.059 0.045 0.000 1.223 298 L HN 0.945 nan 8.230 nan 0.000 0.421 299 D N 3.615 124.083 120.400 0.115 0.000 2.336 299 D HA 0.087 4.723 4.640 -0.006 0.000 0.249 299 D C 0.586 176.847 176.300 -0.064 0.000 1.213 299 D CA 0.165 54.169 54.000 0.008 0.000 0.870 299 D CB 1.163 41.976 40.800 0.022 0.000 1.076 299 D HN 0.659 nan 8.370 nan 0.000 0.483 300 Q N 2.397 122.130 119.800 -0.113 0.000 2.224 300 Q HA -0.110 4.226 4.340 -0.006 0.000 0.203 300 Q C 0.685 176.638 176.000 -0.079 0.000 0.970 300 Q CA 0.874 56.637 55.803 -0.066 0.000 0.865 300 Q CB 0.383 29.092 28.738 -0.048 0.000 0.922 300 Q HN 0.591 nan 8.270 nan 0.000 0.445 301 D N 1.218 121.540 120.400 -0.130 0.000 2.144 301 D HA -0.120 4.516 4.640 -0.006 0.000 0.200 301 D C 1.292 177.558 176.300 -0.057 0.000 0.978 301 D CA 1.265 55.206 54.000 -0.097 0.000 0.833 301 D CB -0.128 40.595 40.800 -0.128 0.000 0.961 301 D HN 0.428 nan 8.370 nan 0.000 0.470 302 N N -0.351 118.320 118.700 -0.048 0.000 2.171 302 N HA -0.072 4.664 4.740 -0.006 0.000 0.212 302 N C -0.134 175.373 175.510 -0.005 0.000 1.184 302 N CA 0.074 53.113 53.050 -0.018 0.000 0.888 302 N CB 0.180 38.664 38.487 -0.006 0.000 1.038 302 N HN -0.238 nan 8.380 nan 0.000 0.517 303 Q N -0.209 119.584 119.800 -0.012 0.000 2.468 303 Q HA -0.154 4.182 4.340 -0.006 0.000 0.289 303 Q C -0.988 175.011 176.000 -0.002 0.000 1.299 303 Q CA 1.001 56.803 55.803 -0.001 0.000 0.838 303 Q CB -1.430 27.312 28.738 0.007 0.000 1.195 303 Q HN 0.502 nan 8.270 nan 0.000 0.456 304 K N 0.488 120.883 120.400 -0.007 0.000 2.375 304 K HA 0.580 4.896 4.320 -0.006 0.000 0.249 304 K C -2.342 174.215 176.600 -0.073 0.000 0.942 304 K CA -2.068 54.202 56.287 -0.027 0.000 0.806 304 K CB 1.877 34.383 32.500 0.011 0.000 1.227 304 K HN -0.117 nan 8.250 nan 0.000 0.430 305 P HA 0.234 nan 4.420 nan 0.000 0.275 305 P C -0.250 176.924 177.300 -0.210 0.000 1.228 305 P CA -0.309 62.553 63.100 -0.397 0.000 0.786 305 P CB 0.677 31.672 31.700 -1.174 0.000 0.927 306 C N -0.067 119.180 119.300 -0.088 0.000 3.259 306 C HA 0.665 5.121 4.460 -0.006 0.000 0.344 306 C C -1.163 173.805 174.990 -0.035 0.000 1.401 306 C CA -0.717 58.327 59.018 0.042 0.000 1.219 306 C CB 0.955 28.760 27.740 0.109 0.000 1.521 306 C HN 0.347 nan 8.230 nan 0.000 0.455 307 V N 1.581 121.390 119.914 -0.174 0.000 2.540 307 V HA 0.535 4.651 4.120 -0.006 0.000 0.302 307 V C -0.272 175.556 176.094 -0.443 0.000 1.035 307 V CA -0.304 61.713 62.300 -0.471 0.000 0.873 307 V CB 1.665 32.791 31.823 -1.161 0.000 0.992 307 V HN 0.769 nan 8.190 nan 0.000 0.428 308 I N 3.203 123.523 120.570 -0.417 0.000 2.307 308 I HA 0.349 4.515 4.170 -0.006 0.000 0.289 308 I C 0.297 176.252 176.117 -0.271 0.000 1.021 308 I CA -0.499 60.598 61.300 -0.339 0.000 1.224 308 I CB 1.327 39.042 38.000 -0.476 0.000 1.376 308 I HN 0.608 nan 8.210 nan 0.000 0.470 309 E N 5.133 125.233 120.200 -0.168 0.000 2.413 309 E HA -0.104 4.242 4.350 -0.006 0.000 0.263 309 E C 0.633 177.118 176.600 -0.193 0.000 1.015 309 E CA 0.209 56.491 56.400 -0.198 0.000 0.916 309 E CB 0.461 30.065 29.700 -0.160 0.000 0.947 309 E HN 0.453 nan 8.360 nan 0.000 0.440 310 Y N 1.790 122.050 120.300 -0.068 0.000 2.298 310 Y HA -0.186 4.361 4.550 -0.005 0.000 0.287 310 Y C 1.667 177.566 175.900 -0.000 0.000 1.164 310 Y CA 1.256 59.332 58.100 -0.040 0.000 1.229 310 Y CB -0.791 37.648 38.460 -0.035 0.000 0.977 310 Y HN 0.360 nan 8.280 nan 0.000 0.538 311 S N -0.472 114.980 115.700 -0.415 0.000 2.593 311 S HA 0.057 4.523 4.470 -0.006 0.000 0.217 311 S C 0.735 175.314 174.600 -0.034 0.000 0.966 311 S CA 0.279 58.389 58.200 -0.151 0.000 0.914 311 S CB -0.287 62.759 63.200 -0.257 0.000 0.776 311 S HN 0.709 nan 8.310 nan 0.000 0.523 312 E N 0.527 120.710 120.200 -0.029 0.000 2.734 312 E HA 0.418 4.764 4.350 -0.006 0.000 0.211 312 E C -0.597 176.016 176.600 0.022 0.000 0.991 312 E CA -0.182 56.239 56.400 0.035 0.000 1.065 312 E CB 0.649 30.409 29.700 0.100 0.000 1.047 312 E HN 0.516 nan 8.360 nan 0.000 0.470 313 I N 1.698 122.274 120.570 0.009 0.000 2.493 313 I HA 0.222 4.389 4.170 -0.006 0.000 0.298 313 I C 0.113 176.251 176.117 0.035 0.000 0.998 313 I CA -0.701 60.601 61.300 0.004 0.000 1.137 313 I CB 1.470 39.456 38.000 -0.024 0.000 1.310 313 I HN -0.005 nan 8.210 nan 0.000 0.445 314 S N 4.438 120.164 115.700 0.045 0.000 2.592 314 S HA 0.280 4.746 4.470 -0.006 0.000 0.271 314 S C 0.984 175.613 174.600 0.049 0.000 1.326 314 S CA 0.247 58.478 58.200 0.051 0.000 1.024 314 S CB 1.668 64.903 63.200 0.058 0.000 0.921 314 S HN 0.814 nan 8.310 nan 0.000 0.527 315 Q N 0.959 120.787 119.800 0.047 0.000 2.135 315 Q HA -0.034 4.302 4.340 -0.006 0.000 0.204 315 Q C 2.435 178.463 176.000 0.046 0.000 0.981 315 Q CA 2.529 58.359 55.803 0.044 0.000 0.856 315 Q CB -2.146 26.615 28.738 0.039 0.000 0.902 315 Q HN 1.142 nan 8.270 nan 0.000 0.425 316 E N 0.340 120.568 120.200 0.047 0.000 2.051 316 E HA -0.036 4.310 4.350 -0.006 0.000 0.192 316 E C 2.072 178.710 176.600 0.064 0.000 0.991 316 E CA 1.586 58.016 56.400 0.049 0.000 0.799 316 E CB -0.674 29.054 29.700 0.046 0.000 0.748 316 E HN 0.645 nan 8.360 nan 0.000 0.449 317 L N 0.286 121.554 121.223 0.075 0.000 2.093 317 L HA 0.235 4.571 4.340 -0.006 0.000 0.208 317 L C 2.754 179.679 176.870 0.091 0.000 1.085 317 L CA 2.108 57.008 54.840 0.101 0.000 0.755 317 L CB -0.683 41.439 42.059 0.104 0.000 0.904 317 L HN 0.344 nan 8.230 nan 0.000 0.435 318 A N -0.580 122.277 122.820 0.061 0.000 1.933 318 A HA -0.180 4.136 4.320 -0.006 0.000 0.218 318 A C 2.003 179.621 177.584 0.057 0.000 1.175 318 A CA 1.808 53.874 52.037 0.049 0.000 0.628 318 A CB -0.640 18.385 19.000 0.042 0.000 0.814 318 A HN 0.625 nan 8.150 nan 0.000 0.444 319 N N -0.384 118.350 118.700 0.057 0.000 2.412 319 N HA -0.017 4.719 4.740 -0.006 0.000 0.184 319 N C 0.514 176.062 175.510 0.063 0.000 1.101 319 N CA 0.177 53.258 53.050 0.053 0.000 0.881 319 N CB 0.014 38.526 38.487 0.040 0.000 0.969 319 N HN 0.529 nan 8.380 nan 0.000 0.459 320 K N 2.033 122.484 120.400 0.085 0.000 2.489 320 K HA -0.017 4.300 4.320 -0.006 0.000 0.278 320 K C -0.271 176.399 176.600 0.118 0.000 1.000 320 K CA 0.198 56.538 56.287 0.088 0.000 1.012 320 K CB 0.596 33.161 32.500 0.108 0.000 0.903 320 K HN -0.253 nan 8.250 nan 0.000 0.485 321 K N 2.679 123.124 120.400 0.075 0.000 2.087 321 K HA 0.063 4.379 4.320 -0.006 0.000 0.255 321 K C -0.428 176.236 176.600 0.107 0.000 0.988 321 K CA -0.782 55.557 56.287 0.086 0.000 0.915 321 K CB 1.008 33.535 32.500 0.046 0.000 1.043 321 K HN 0.760 nan 8.250 nan 0.000 0.457 322 D N 2.452 122.947 120.400 0.158 0.000 2.401 322 D HA 0.039 4.676 4.640 -0.006 0.000 0.254 322 D C -1.200 175.139 176.300 0.066 0.000 1.192 322 D CA -1.832 52.294 54.000 0.209 0.000 0.885 322 D CB 1.289 42.213 40.800 0.207 0.000 1.147 322 D HN 0.168 nan 8.370 nan 0.000 0.478 323 P HA -0.102 nan 4.420 nan 0.000 0.225 323 P C 0.750 178.050 177.300 -0.001 0.000 1.148 323 P CA 0.689 63.756 63.100 -0.054 0.000 0.779 323 P CB 0.449 32.064 31.700 -0.142 0.000 0.780 324 Q N -1.059 118.766 119.800 0.042 0.000 2.319 324 Q HA 0.134 4.470 4.340 -0.006 0.000 0.202 324 Q C 0.267 176.294 176.000 0.045 0.000 0.896 324 Q CA 0.245 56.075 55.803 0.045 0.000 0.942 324 Q CB 0.074 28.850 28.738 0.064 0.000 1.083 324 Q HN 0.303 nan 8.270 nan 0.000 0.510 325 D N -1.676 118.755 120.400 0.052 0.000 2.312 325 D HA 0.286 4.922 4.640 -0.006 0.000 0.229 325 D C 0.504 176.831 176.300 0.045 0.000 1.337 325 D CA 0.625 54.652 54.000 0.044 0.000 0.964 325 D CB 0.691 41.520 40.800 0.049 0.000 1.456 325 D HN 0.120 nan 8.370 nan 0.000 0.547 326 S N 0.942 116.661 115.700 0.031 0.000 2.440 326 S HA -0.163 4.304 4.470 -0.006 0.000 0.238 326 S C 1.721 176.338 174.600 0.030 0.000 1.010 326 S CA 1.899 60.115 58.200 0.027 0.000 0.972 326 S CB -0.134 63.076 63.200 0.016 0.000 0.774 326 S HN 0.426 nan 8.310 nan 0.000 0.501 327 S N -0.026 115.691 115.700 0.028 0.000 2.489 327 S HA 0.138 4.604 4.470 -0.006 0.000 0.228 327 S C 0.641 175.259 174.600 0.030 0.000 0.995 327 S CA 0.057 58.271 58.200 0.024 0.000 0.934 327 S CB 0.011 63.222 63.200 0.019 0.000 0.771 327 S HN 0.567 nan 8.310 nan 0.000 0.522 328 K N 0.657 121.082 120.400 0.041 0.000 2.208 328 K HA 0.536 4.853 4.320 -0.006 0.000 0.247 328 K C -0.782 175.860 176.600 0.070 0.000 0.953 328 K CA -0.766 55.549 56.287 0.047 0.000 0.837 328 K CB 1.510 34.038 32.500 0.046 0.000 1.131 328 K HN 0.132 nan 8.250 nan 0.000 0.431 329 L N 2.900 124.161 121.223 0.063 0.000 2.426 329 L HA 0.110 4.446 4.340 -0.006 0.000 0.271 329 L C 1.414 178.365 176.870 0.135 0.000 1.169 329 L CA -0.005 54.887 54.840 0.087 0.000 0.836 329 L CB 0.221 42.311 42.059 0.051 0.000 1.112 329 L HN 0.722 nan 8.230 nan 0.000 0.465 330 F N 3.467 123.425 119.950 0.014 0.000 2.046 330 F HA -0.122 4.401 4.527 -0.007 0.000 0.297 330 F C 0.942 176.752 175.800 0.017 0.000 1.123 330 F CA 0.998 59.010 58.000 0.019 0.000 1.199 330 F CB 0.277 39.293 39.000 0.027 0.000 0.972 330 F HN 0.235 nan 8.300 nan 0.000 0.474 331 L N 2.384 123.513 121.223 -0.157 0.000 2.259 331 L HA 0.296 4.632 4.340 -0.006 0.000 0.288 331 L C 0.485 177.283 176.870 -0.120 0.000 1.051 331 L CA -0.230 54.453 54.840 -0.262 0.000 0.824 331 L CB 0.957 42.897 42.059 -0.198 0.000 1.206 331 L HN 0.315 nan 8.230 nan 0.000 0.429 332 R N 1.784 122.213 120.500 -0.118 0.000 2.549 332 R HA 0.369 4.706 4.340 -0.006 0.000 0.361 332 R C 0.227 176.482 176.300 -0.075 0.000 0.969 332 R CA -0.299 55.760 56.100 -0.069 0.000 1.158 332 R CB 0.553 30.829 30.300 -0.039 0.000 1.456 332 R HN 0.437 nan 8.270 nan 0.000 0.540 333 A N 1.969 124.734 122.820 -0.092 0.000 2.915 333 A HA 0.600 4.916 4.320 -0.006 0.000 0.292 333 A C 0.466 177.995 177.584 -0.092 0.000 1.632 333 A CA -0.295 51.694 52.037 -0.080 0.000 1.337 333 A CB -0.335 18.629 19.000 -0.060 0.000 1.111 333 A HN 0.478 nan 8.150 nan 0.000 0.569 334 A N 2.855 125.611 122.820 -0.107 0.000 2.492 334 A HA 0.349 4.665 4.320 -0.006 0.000 0.254 334 A C 0.554 178.027 177.584 -0.185 0.000 1.091 334 A CA -0.352 51.603 52.037 -0.136 0.000 0.768 334 A CB -0.232 18.685 19.000 -0.139 0.000 1.028 334 A HN 0.830 nan 8.150 nan 0.000 0.498 335 N N 1.968 120.575 118.700 -0.156 0.000 2.452 335 N HA 0.209 4.945 4.740 -0.006 0.000 0.266 335 N C 0.279 175.645 175.510 -0.241 0.000 1.175 335 N CA -0.154 52.822 53.050 -0.123 0.000 0.945 335 N CB 0.250 38.693 38.487 -0.073 0.000 1.063 335 N HN 0.581 nan 8.380 nan 0.000 0.472 336 I N 0.601 120.981 120.570 -0.317 0.000 3.877 336 I HA 0.271 4.438 4.170 -0.006 0.000 0.332 336 I C -0.237 175.784 176.117 -0.160 0.000 1.525 336 I CA -0.716 60.280 61.300 -0.506 0.000 1.146 336 I CB 0.075 37.586 38.000 -0.814 0.000 1.137 336 I HN 0.154 nan 8.210 nan 0.000 0.424 337 V N 0.965 120.833 119.914 -0.078 0.000 5.691 337 V HA -0.296 3.820 4.120 -0.006 0.000 0.288 337 V C -0.305 175.638 176.094 -0.251 0.000 0.615 337 V CA 1.071 63.301 62.300 -0.116 0.000 0.619 337 V CB -2.505 29.384 31.823 0.109 0.000 0.296 337 V HN 0.870 nan 8.190 nan 0.000 0.834 338 N N 1.680 120.150 118.700 -0.383 0.000 2.576 338 N HA 0.403 5.139 4.740 -0.006 0.000 0.269 338 N C -0.728 174.839 175.510 0.094 0.000 1.058 338 N CA -0.478 52.563 53.050 -0.015 0.000 0.860 338 N CB 1.303 39.775 38.487 -0.025 0.000 1.249 338 N HN 0.574 nan 8.380 nan 0.000 0.525 339 H N 1.369 120.861 119.070 0.703 0.000 2.569 339 H HA 0.226 4.779 4.556 -0.006 0.000 0.357 339 H C -1.000 174.718 175.328 0.649 0.000 1.153 339 H CA -0.342 56.084 56.048 0.631 0.000 1.193 339 H CB 1.992 32.071 29.762 0.530 0.000 1.602 339 H HN 0.502 nan 8.280 nan 0.000 0.523 340 Y N 2.399 122.840 120.300 0.235 0.000 2.377 340 Y HA 0.430 4.976 4.550 -0.007 0.000 0.339 340 Y C -1.786 174.084 175.900 -0.051 0.000 1.011 340 Y CA -0.784 57.293 58.100 -0.039 0.000 1.093 340 Y CB 0.911 38.965 38.460 -0.677 0.000 1.201 340 Y HN 0.446 nan 8.280 nan 0.000 0.455 341 Y N 2.859 122.675 120.300 -0.808 0.000 2.457 341 Y HA 0.390 4.936 4.550 -0.007 0.000 0.343 341 Y C -0.119 175.365 175.900 -0.694 0.000 0.994 341 Y CA -1.077 56.760 58.100 -0.439 0.000 1.031 341 Y CB 2.146 40.655 38.460 0.081 0.000 1.246 341 Y HN 0.624 nan 8.280 nan 0.000 0.449 342 S N 1.022 116.665 115.700 -0.094 0.000 2.545 342 S HA 0.239 4.706 4.470 -0.006 0.000 0.275 342 S C 0.814 175.482 174.600 0.114 0.000 1.299 342 S CA -0.519 57.719 58.200 0.063 0.000 1.048 342 S CB 0.818 64.144 63.200 0.211 0.000 0.938 342 S HN 0.562 nan 8.310 nan 0.000 0.496 343 V N 4.854 124.782 119.914 0.023 0.000 2.407 343 V HA -0.110 4.006 4.120 -0.006 0.000 0.248 343 V C 2.606 178.712 176.094 0.019 0.000 1.055 343 V CA 2.238 64.542 62.300 0.007 0.000 1.049 343 V CB -0.966 30.831 31.823 -0.042 0.000 0.662 343 V HN 1.026 nan 8.190 nan 0.000 0.455 344 E N -0.370 119.850 120.200 0.034 0.000 2.118 344 E HA -0.284 4.062 4.350 -0.006 0.000 0.195 344 E C 2.104 178.750 176.600 0.076 0.000 0.992 344 E CA 1.658 58.079 56.400 0.035 0.000 0.804 344 E CB -0.175 29.553 29.700 0.047 0.000 0.741 344 E HN 0.554 nan 8.360 nan 0.000 0.458 345 F N 1.256 121.199 119.950 -0.012 0.000 2.134 345 F HA -0.130 4.393 4.527 -0.007 0.000 0.299 345 F C 1.942 177.687 175.800 -0.093 0.000 1.097 345 F CA 1.207 59.202 58.000 -0.008 0.000 1.264 345 F CB -0.264 38.797 39.000 0.102 0.000 1.001 345 F HN -0.001 nan 8.300 nan 0.000 0.479 346 L N -0.106 121.096 121.223 -0.036 0.000 2.046 346 L HA -0.254 4.082 4.340 -0.006 0.000 0.208 346 L C 2.268 178.956 176.870 -0.305 0.000 1.077 346 L CA 1.222 55.937 54.840 -0.208 0.000 0.747 346 L CB -0.915 41.122 42.059 -0.037 0.000 0.896 346 L HN 0.142 nan 8.230 nan 0.000 0.432 347 N N 0.462 119.045 118.700 -0.195 0.000 2.104 347 N HA -0.225 4.511 4.740 -0.006 0.000 0.190 347 N C 1.790 177.143 175.510 -0.262 0.000 1.024 347 N CA 1.346 54.283 53.050 -0.190 0.000 0.853 347 N CB -0.165 38.250 38.487 -0.119 0.000 1.008 347 N HN 0.353 nan 8.380 nan 0.000 0.424 348 K N -0.219 120.002 120.400 -0.298 0.000 2.167 348 K HA 0.054 4.370 4.320 -0.006 0.000 0.203 348 K C 1.426 177.690 176.600 -0.561 0.000 1.052 348 K CA 0.780 56.865 56.287 -0.338 0.000 0.956 348 K CB 0.185 32.544 32.500 -0.235 0.000 0.735 348 K HN -0.014 nan 8.250 nan 0.000 0.451 349 M N 0.233 119.280 119.600 -0.922 0.000 2.545 349 M HA 0.104 4.580 4.480 -0.006 0.000 0.264 349 M C 1.985 177.309 176.300 -1.627 0.000 1.155 349 M CA 0.599 55.010 55.300 -1.481 0.000 1.162 349 M CB -0.299 30.907 32.600 -2.324 0.000 1.330 349 M HN 0.101 nan 8.290 nan 0.000 0.479 350 I N 1.166 121.060 120.570 -1.127 0.000 2.194 350 I HA -0.259 3.907 4.170 -0.006 0.000 0.246 350 I C -0.568 175.325 176.117 -0.373 0.000 1.093 350 I CA 1.793 62.734 61.300 -0.598 0.000 1.355 350 I CB -1.721 36.138 38.000 -0.235 0.000 1.046 350 I HN 0.146 nan 8.210 nan 0.000 0.413 351 P HA -0.176 nan 4.420 nan 0.000 0.216 351 P C 1.332 178.514 177.300 -0.197 0.000 1.150 351 P CA 1.540 64.514 63.100 -0.208 0.000 0.837 351 P CB -0.005 31.578 31.700 -0.195 0.000 0.786 352 K N -1.512 118.676 120.400 -0.355 0.000 2.001 352 K HA -0.124 4.193 4.320 -0.006 0.000 0.208 352 K C 2.098 178.596 176.600 -0.170 0.000 1.048 352 K CA 1.334 57.449 56.287 -0.287 0.000 0.932 352 K CB -0.625 31.575 32.500 -0.500 0.000 0.715 352 K HN 0.149 nan 8.250 nan 0.000 0.437 353 W N 1.911 122.939 121.300 -0.454 0.000 2.338 353 W HA -0.129 4.528 4.660 -0.006 0.000 0.304 353 W C 2.021 178.532 176.519 -0.014 0.000 1.212 353 W CA 0.719 57.864 57.345 -0.332 0.000 1.264 353 W CB -0.769 28.424 29.460 -0.446 0.000 1.142 353 W HN 0.154 nan 8.180 nan 0.000 0.512 354 I N -0.385 120.305 120.570 0.200 0.000 3.428 354 I HA 0.016 4.182 4.170 -0.006 0.000 0.286 354 I C 1.796 177.989 176.117 0.127 0.000 1.287 354 I CA 1.385 62.789 61.300 0.173 0.000 1.396 354 I CB -0.715 37.369 38.000 0.141 0.000 1.062 354 I HN -0.106 nan 8.210 nan 0.000 0.471 355 S N 0.593 116.367 115.700 0.124 0.000 2.593 355 S HA 0.192 4.659 4.470 -0.006 0.000 0.217 355 S C 0.656 175.313 174.600 0.095 0.000 0.966 355 S CA 0.128 58.383 58.200 0.092 0.000 0.914 355 S CB -0.510 62.731 63.200 0.069 0.000 0.776 355 S HN 0.717 nan 8.310 nan 0.000 0.523 356 S N -0.701 115.076 115.700 0.129 0.000 2.597 356 S HA 0.331 4.797 4.470 -0.006 0.000 0.274 356 S C -0.190 174.398 174.600 -0.020 0.000 1.132 356 S CA -0.829 57.389 58.200 0.030 0.000 0.835 356 S CB 0.785 63.986 63.200 0.001 0.000 1.092 356 S HN -0.030 nan 8.310 nan 0.000 0.457 357 Q N 0.864 120.568 119.800 -0.161 0.000 2.436 357 Q HA 0.012 4.348 4.340 -0.006 0.000 0.209 357 Q C 2.394 178.261 176.000 -0.222 0.000 0.965 357 Q CA 1.569 57.218 55.803 -0.256 0.000 0.910 357 Q CB -0.932 27.582 28.738 -0.374 0.000 0.980 357 Q HN 0.940 nan 8.270 nan 0.000 0.491 358 K N 0.530 120.768 120.400 -0.269 0.000 2.160 358 K HA -0.180 4.136 4.320 -0.006 0.000 0.206 358 K C 1.519 177.870 176.600 -0.416 0.000 1.047 358 K CA 1.679 57.718 56.287 -0.413 0.000 0.930 358 K CB -0.806 31.309 32.500 -0.642 0.000 0.720 358 K HN 0.444 nan 8.250 nan 0.000 0.450 359 Y N -1.576 118.709 120.300 -0.025 0.000 2.535 359 Y HA 0.402 4.948 4.550 -0.007 0.000 0.266 359 Y C 1.039 176.886 175.900 -0.089 0.000 1.088 359 Y CA -0.283 57.790 58.100 -0.044 0.000 1.285 359 Y CB 0.752 39.213 38.460 0.001 0.000 1.166 359 Y HN -0.025 nan 8.280 nan 0.000 0.525 360 L N 3.127 124.392 121.223 0.069 0.000 2.594 360 L HA 0.349 4.685 4.340 -0.006 0.000 0.245 360 L C -2.673 174.132 176.870 -0.108 0.000 1.460 360 L CA -1.787 53.066 54.840 0.021 0.000 0.865 360 L CB 0.896 43.017 42.059 0.103 0.000 1.131 360 L HN -0.170 nan 8.230 nan 0.000 0.506 361 P HA -0.002 nan 4.420 nan 0.000 0.269 361 P C -0.378 176.747 177.300 -0.293 0.000 1.215 361 P CA 0.122 63.022 63.100 -0.333 0.000 0.780 361 P CB 0.622 32.124 31.700 -0.330 0.000 0.898 362 F N 1.283 121.053 119.950 -0.300 0.000 2.467 362 F HA 0.135 4.658 4.527 -0.006 0.000 0.362 362 F C 1.699 177.230 175.800 -0.449 0.000 1.090 362 F CA -0.436 57.390 58.000 -0.289 0.000 1.202 362 F CB 0.284 39.164 39.000 -0.200 0.000 1.113 362 F HN 0.229 nan 8.300 nan 0.000 0.541 363 H N 4.627 123.585 119.070 -0.186 0.000 2.473 363 H HA 0.325 4.877 4.556 -0.006 0.000 0.327 363 H C -0.081 175.157 175.328 -0.150 0.000 1.105 363 H CA -0.624 55.251 56.048 -0.288 0.000 1.280 363 H CB 1.882 31.203 29.762 -0.736 0.000 1.450 363 H HN 0.274 nan 8.280 nan 0.000 0.492 364 I N 1.983 122.553 120.570 0.000 0.000 2.353 364 I HA 0.334 4.500 4.170 -0.006 0.000 0.293 364 I C 0.474 176.613 176.117 0.037 0.000 0.992 364 I CA -0.652 60.646 61.300 -0.004 0.000 1.268 364 I CB 0.835 38.820 38.000 -0.025 0.000 1.387 364 I HN 0.510 nan 8.210 nan 0.000 0.478 365 A N 6.903 129.744 122.820 0.035 0.000 2.335 365 A HA 0.551 4.867 4.320 -0.006 0.000 0.304 365 A C -0.247 177.362 177.584 0.042 0.000 1.118 365 A CA -0.820 51.249 52.037 0.053 0.000 0.757 365 A CB 0.932 19.974 19.000 0.071 0.000 1.188 365 A HN 0.670 nan 8.150 nan 0.000 0.460 366 K N 2.457 122.882 120.400 0.042 0.000 2.339 366 K HA 0.411 4.727 4.320 -0.006 0.000 0.286 366 K C -0.377 176.245 176.600 0.036 0.000 1.050 366 K CA -0.128 56.181 56.287 0.037 0.000 0.956 366 K CB 0.747 33.268 32.500 0.036 0.000 0.990 366 K HN 0.516 nan 8.250 nan 0.000 0.475 367 K N 2.280 122.698 120.400 0.030 0.000 2.480 367 K HA 0.324 4.640 4.320 -0.006 0.000 0.258 367 K C -0.853 175.752 176.600 0.008 0.000 0.990 367 K CA -0.923 55.377 56.287 0.022 0.000 0.857 367 K CB 1.919 34.431 32.500 0.020 0.000 1.384 367 K HN 0.360 nan 8.250 nan 0.000 0.446 368 K N 1.848 122.248 120.400 -0.001 0.000 2.263 368 K HA 0.421 4.737 4.320 -0.006 0.000 0.282 368 K C -0.235 176.334 176.600 -0.052 0.000 1.089 368 K CA -0.137 56.138 56.287 -0.019 0.000 0.907 368 K CB 0.256 32.751 32.500 -0.010 0.000 1.148 368 K HN 0.380 nan 8.250 nan 0.000 0.470 369 I N 5.980 126.497 120.570 -0.089 0.000 2.359 369 I HA 0.195 4.361 4.170 -0.006 0.000 0.284 369 I C -2.014 173.936 176.117 -0.278 0.000 1.018 369 I CA -2.564 58.661 61.300 -0.125 0.000 1.173 369 I CB 1.261 39.211 38.000 -0.084 0.000 1.326 369 I HN 0.312 nan 8.210 nan 0.000 0.462 370 P HA 0.063 nan 4.420 nan 0.000 0.266 370 P C -0.443 176.446 177.300 -0.684 0.000 1.215 370 P CA 0.395 63.111 63.100 -0.641 0.000 0.763 370 P CB 0.943 32.415 31.700 -0.380 0.000 0.806 371 S N 3.421 118.528 115.700 -0.989 0.000 2.873 371 S HA 0.456 4.922 4.470 -0.006 0.000 0.303 371 S C -0.854 173.495 174.600 -0.418 0.000 1.222 371 S CA -0.892 57.020 58.200 -0.481 0.000 0.923 371 S CB 0.397 63.454 63.200 -0.238 0.000 1.286 371 S HN 0.244 nan 8.310 nan 0.000 0.571 372 L N 2.464 123.642 121.223 -0.074 0.000 2.331 372 L HA 0.603 4.939 4.340 -0.006 0.000 0.278 372 L C 0.746 177.706 176.870 0.150 0.000 1.106 372 L CA 0.996 55.869 54.840 0.055 0.000 0.824 372 L CB -0.081 42.016 42.059 0.063 0.000 1.142 372 L HN 1.038 nan 8.230 nan 0.000 0.443 378 E N 1.097 121.334 120.200 0.061 0.000 2.393 378 E HA 0.783 5.129 4.350 -0.006 0.000 0.273 378 E C -0.901 175.799 176.600 0.166 0.000 0.918 378 E CA -1.282 55.160 56.400 0.071 0.000 0.773 378 E CB 1.946 31.686 29.700 0.065 0.000 1.275 378 E HN 1.021 nan 8.360 nan 0.000 0.451 379 F N 1.961 121.919 119.950 0.014 0.000 2.553 379 F HA 0.502 5.025 4.527 -0.007 0.000 0.356 379 F C 0.038 175.909 175.800 0.119 0.000 1.142 379 F CA 0.772 58.777 58.000 0.009 0.000 1.322 379 F CB 0.242 39.212 39.000 -0.050 0.000 1.126 379 F HN 0.719 nan 8.300 nan 0.000 0.599 380 Y N 1.481 121.296 120.300 -0.809 0.000 2.702 380 Y HA 0.601 5.147 4.550 -0.007 0.000 0.336 380 Y C -1.767 173.778 175.900 -0.592 0.000 1.203 380 Y CA -1.417 56.391 58.100 -0.486 0.000 1.072 380 Y CB 0.149 38.473 38.460 -0.228 0.000 1.327 380 Y HN 0.657 nan 8.280 nan 0.000 0.456 381 K N 2.764 123.063 120.400 -0.167 0.000 2.394 381 K HA 0.730 5.046 4.320 -0.006 0.000 0.260 381 K C -3.136 173.529 176.600 0.108 0.000 0.967 381 K CA -1.729 54.452 56.287 -0.178 0.000 0.855 381 K CB 0.521 32.982 32.500 -0.065 0.000 1.101 381 K HN 0.710 nan 8.250 nan 0.000 0.433 382 P HA 0.243 nan 4.420 nan 0.000 0.276 382 P C 0.440 177.792 177.300 0.086 0.000 1.261 382 P CA 0.205 63.439 63.100 0.223 0.000 0.800 382 P CB 1.396 33.224 31.700 0.215 0.000 1.066 383 T N -4.987 109.611 114.554 0.073 0.000 2.990 383 T HA 0.308 4.654 4.350 -0.006 0.000 0.250 383 T C 0.613 175.333 174.700 0.032 0.000 1.041 383 T CA 0.350 62.473 62.100 0.039 0.000 1.010 383 T CB -0.302 68.582 68.868 0.027 0.000 1.003 383 T HN 0.633 nan 8.240 nan 0.000 0.499 384 E N 1.574 121.799 120.200 0.041 0.000 2.312 384 E HA 0.684 5.031 4.350 -0.006 0.000 0.267 384 E C -3.384 173.238 176.600 0.037 0.000 0.894 384 E CA -2.831 53.589 56.400 0.034 0.000 0.773 384 E CB 0.506 30.224 29.700 0.031 0.000 1.241 384 E HN 0.196 nan 8.360 nan 0.000 0.432 385 P HA 0.052 nan 4.420 nan 0.000 0.261 385 P C -0.187 177.134 177.300 0.035 0.000 1.183 385 P CA 0.390 63.507 63.100 0.028 0.000 0.761 385 P CB 0.472 32.189 31.700 0.029 0.000 0.785 386 N N 2.122 120.840 118.700 0.031 0.000 2.171 386 N HA 0.191 4.927 4.740 -0.006 0.000 0.212 386 N C 0.329 175.860 175.510 0.035 0.000 1.184 386 N CA -0.152 52.925 53.050 0.044 0.000 0.888 386 N CB 0.840 39.368 38.487 0.067 0.000 1.038 386 N HN 0.426 nan 8.380 nan 0.000 0.517 387 G N 0.537 109.355 108.800 0.030 0.000 2.550 387 G HA2 0.537 4.493 3.960 -0.006 0.000 0.293 387 G HA3 0.537 4.493 3.960 -0.006 0.000 0.293 387 G C -1.723 173.208 174.900 0.052 0.000 1.402 387 G CA -0.919 44.208 45.100 0.046 0.000 0.784 387 G HN 0.260 nan 8.290 nan 0.000 0.482 388 I N -3.636 116.982 120.570 0.080 0.000 2.608 388 I HA 0.957 5.123 4.170 -0.006 0.000 0.295 388 I C -0.161 176.004 176.117 0.080 0.000 1.049 388 I CA -1.268 60.072 61.300 0.067 0.000 1.063 388 I CB 1.860 39.888 38.000 0.046 0.000 1.248 388 I HN 0.819 nan 8.210 nan 0.000 0.424 389 K N 6.008 126.435 120.400 0.045 0.000 2.207 389 K HA 0.821 5.137 4.320 -0.006 0.000 0.255 389 K C -1.207 175.387 176.600 -0.010 0.000 0.941 389 K CA -0.622 55.685 56.287 0.033 0.000 0.825 389 K CB 1.585 34.103 32.500 0.029 0.000 1.119 389 K HN 0.712 nan 8.250 nan 0.000 0.430 390 L N 1.638 122.822 121.223 -0.064 0.000 2.322 390 L HA 0.584 4.920 4.340 -0.006 0.000 0.279 390 L C 0.138 176.933 176.870 -0.124 0.000 1.036 390 L CA -0.776 53.959 54.840 -0.175 0.000 0.807 390 L CB 1.734 43.524 42.059 -0.449 0.000 1.226 390 L HN 0.831 nan 8.230 nan 0.000 0.433 391 E N 1.874 122.024 120.200 -0.083 0.000 2.331 391 E HA 0.350 4.696 4.350 -0.006 0.000 0.275 391 E C -1.547 175.024 176.600 -0.048 0.000 0.895 391 E CA -0.786 55.600 56.400 -0.024 0.000 0.753 391 E CB 2.772 32.515 29.700 0.071 0.000 1.216 391 E HN 0.512 nan 8.360 nan 0.000 0.434 392 Q N 1.699 121.523 119.800 0.040 0.000 2.282 392 Q HA 0.439 4.775 4.340 -0.006 0.000 0.260 392 Q C -1.044 174.988 176.000 0.053 0.000 0.964 392 Q CA -0.715 55.123 55.803 0.058 0.000 0.880 392 Q CB 1.436 30.268 28.738 0.156 0.000 1.286 392 Q HN 0.280 nan 8.270 nan 0.000 0.445 393 F N 1.673 121.523 119.950 -0.167 0.000 2.408 393 F HA 0.216 4.739 4.527 -0.006 0.000 0.344 393 F C 1.146 176.615 175.800 -0.551 0.000 1.112 393 F CA -1.653 55.990 58.000 -0.595 0.000 1.096 393 F CB 0.599 38.867 39.000 -1.220 0.000 1.129 393 F HN 0.597 nan 8.300 nan 0.000 0.486 394 I N 3.552 123.956 120.570 -0.276 0.000 2.236 394 I HA -0.314 3.852 4.170 -0.006 0.000 0.249 394 I C 1.928 177.960 176.117 -0.141 0.000 1.102 394 I CA 1.917 63.146 61.300 -0.118 0.000 1.365 394 I CB -0.498 37.485 38.000 -0.029 0.000 1.051 394 I HN 0.513 nan 8.210 nan 0.000 0.420 395 F N -1.162 118.601 119.950 -0.312 0.000 2.780 395 F HA 0.204 4.727 4.527 -0.007 0.000 0.299 395 F C 1.665 177.061 175.800 -0.673 0.000 1.146 395 F CA -0.058 57.325 58.000 -1.029 0.000 1.428 395 F CB -1.615 36.669 39.000 -1.193 0.000 1.115 395 F HN -0.017 nan 8.300 nan 0.000 0.583 396 D N 1.358 121.686 120.400 -0.121 0.000 2.351 396 D HA -0.107 4.529 4.640 -0.006 0.000 0.216 396 D C 2.409 178.697 176.300 -0.020 0.000 0.968 396 D CA 1.460 55.490 54.000 0.050 0.000 0.899 396 D CB -0.006 40.837 40.800 0.072 0.000 0.907 396 D HN 0.442 nan 8.370 nan 0.000 0.514 397 V N -2.584 117.218 119.914 -0.187 0.000 3.541 397 V HA 0.000 4.116 4.120 -0.006 0.000 0.267 397 V C 1.917 178.039 176.094 0.047 0.000 1.213 397 V CA 0.194 62.246 62.300 -0.413 0.000 1.149 397 V CB -0.790 30.056 31.823 -1.628 0.000 0.822 397 V HN -0.152 nan 8.190 nan 0.000 0.462 398 F N 1.744 121.677 119.950 -0.028 0.000 2.120 398 F HA 0.037 4.560 4.527 -0.007 0.000 0.300 398 F C 0.167 175.968 175.800 0.002 0.000 1.095 398 F CA 1.068 59.080 58.000 0.019 0.000 1.249 398 F CB -2.554 36.430 39.000 -0.026 0.000 0.995 398 F HN 0.340 nan 8.300 nan 0.000 0.480 399 P HA -0.125 nan 4.420 nan 0.000 0.223 399 P C 1.631 179.052 177.300 0.201 0.000 1.144 399 P CA 1.886 65.074 63.100 0.147 0.000 0.783 399 P CB -0.296 31.489 31.700 0.141 0.000 0.771 400 S N -2.073 113.809 115.700 0.305 0.000 2.522 400 S HA 0.014 4.480 4.470 -0.006 0.000 0.227 400 S C 0.872 175.716 174.600 0.406 0.000 0.986 400 S CA -0.145 58.289 58.200 0.390 0.000 0.929 400 S CB -1.055 62.463 63.200 0.529 0.000 0.769 400 S HN 0.000 nan 8.310 nan 0.000 0.529 401 V N 2.300 122.443 119.914 0.382 0.000 2.953 401 V HA 0.268 4.384 4.120 -0.006 0.000 0.304 401 V C -0.192 175.995 176.094 0.155 0.000 1.073 401 V CA -0.454 62.041 62.300 0.325 0.000 1.064 401 V CB 1.538 33.459 31.823 0.163 0.000 1.047 401 V HN 0.468 nan 8.190 nan 0.000 0.478 402 E N 4.578 124.845 120.200 0.112 0.000 2.316 402 E HA 0.097 4.443 4.350 -0.006 0.000 0.275 402 E C 0.812 177.439 176.600 0.045 0.000 1.029 402 E CA 0.046 56.491 56.400 0.076 0.000 0.871 402 E CB 1.391 31.134 29.700 0.072 0.000 1.022 402 E HN 0.721 nan 8.360 nan 0.000 0.418 403 L N 3.518 124.761 121.223 0.033 0.000 2.064 403 L HA -0.285 4.051 4.340 -0.006 0.000 0.216 403 L C 1.940 178.842 176.870 0.054 0.000 1.077 403 L CA 2.530 57.384 54.840 0.023 0.000 0.766 403 L CB -0.567 41.503 42.059 0.019 0.000 0.890 403 L HN 0.767 nan 8.230 nan 0.000 0.435 404 N N -1.561 117.177 118.700 0.062 0.000 2.550 404 N HA -0.155 4.581 4.740 -0.006 0.000 0.186 404 N C 1.027 176.617 175.510 0.134 0.000 1.110 404 N CA 0.730 53.836 53.050 0.093 0.000 0.912 404 N CB -0.279 38.255 38.487 0.079 0.000 0.968 404 N HN 0.376 nan 8.380 nan 0.000 0.448 405 K N -0.100 120.344 120.400 0.073 0.000 2.373 405 K HA 0.155 4.472 4.320 -0.006 0.000 0.202 405 K C -0.704 175.815 176.600 -0.135 0.000 1.025 405 K CA -0.358 55.972 56.287 0.072 0.000 1.115 405 K CB 0.002 32.489 32.500 -0.023 0.000 0.858 405 K HN 0.168 nan 8.250 nan 0.000 0.525 406 F N 0.632 120.304 119.950 -0.463 0.000 2.436 406 F HA 0.562 5.085 4.527 -0.007 0.000 0.340 406 F C 0.229 175.323 175.800 -1.176 0.000 1.113 406 F CA -0.796 56.794 58.000 -0.684 0.000 1.022 406 F CB 1.439 40.198 39.000 -0.402 0.000 1.128 406 F HN -0.034 nan 8.300 nan 0.000 0.466 407 G N 3.431 111.001 108.800 -2.051 0.000 2.448 407 G HA2 0.515 4.471 3.960 -0.006 0.000 0.324 407 G HA3 0.515 4.471 3.960 -0.006 0.000 0.324 407 G C -2.054 172.299 174.900 -0.911 0.000 1.203 407 G CA -0.723 43.388 45.100 -1.649 0.000 0.954 407 G HN 0.885 nan 8.290 nan 0.000 0.480 408 C N 3.528 122.709 119.300 -0.199 0.000 2.478 408 C HA 0.641 5.097 4.460 -0.006 0.000 0.334 408 C C -0.766 174.265 174.990 0.067 0.000 1.106 408 C CA -0.885 58.105 59.018 -0.047 0.000 1.363 408 C CB -0.304 27.459 27.740 0.039 0.000 1.941 408 C HN 0.736 nan 8.230 nan 0.000 0.436 409 L N 5.466 126.695 121.223 0.009 0.000 2.272 409 L HA 0.538 4.874 4.340 -0.006 0.000 0.289 409 L C 0.221 176.987 176.870 -0.173 0.000 1.032 409 L CA 0.530 55.233 54.840 -0.228 0.000 0.810 409 L CB 0.952 42.780 42.059 -0.385 0.000 1.205 409 L HN 0.788 nan 8.230 nan 0.000 0.422 410 E N 4.548 124.663 120.200 -0.140 0.000 2.259 410 E HA 0.501 4.847 4.350 -0.006 0.000 0.281 410 E C -1.017 175.509 176.600 -0.124 0.000 1.027 410 E CA -0.547 55.785 56.400 -0.114 0.000 0.838 410 E CB 1.231 30.886 29.700 -0.075 0.000 1.066 410 E HN 0.582 nan 8.360 nan 0.000 0.401 411 V N 0.966 120.806 119.914 -0.124 0.000 3.158 411 V HA 0.425 4.541 4.120 -0.006 0.000 0.315 411 V C -0.213 175.838 176.094 -0.072 0.000 1.148 411 V CA -1.129 61.109 62.300 -0.103 0.000 1.042 411 V CB 1.746 33.494 31.823 -0.125 0.000 1.101 411 V HN 0.651 nan 8.190 nan 0.000 0.448 412 D N 0.597 120.967 120.400 -0.051 0.000 2.339 412 D HA 0.185 4.821 4.640 -0.006 0.000 0.256 412 D C 1.165 177.445 176.300 -0.033 0.000 1.214 412 D CA 0.138 54.115 54.000 -0.039 0.000 0.877 412 D CB 1.589 42.372 40.800 -0.028 0.000 1.111 412 D HN 0.792 nan 8.370 nan 0.000 0.478 413 R N 4.452 124.936 120.500 -0.027 0.000 2.083 413 R HA -0.125 4.211 4.340 -0.006 0.000 0.237 413 R C 1.681 177.936 176.300 -0.074 0.000 1.137 413 R CA 1.318 57.423 56.100 0.007 0.000 0.951 413 R CB -0.398 29.920 30.300 0.031 0.000 0.851 413 R HN 0.507 nan 8.270 nan 0.000 0.434 414 L N 0.157 121.300 121.223 -0.134 0.000 2.265 414 L HA -0.113 4.224 4.340 -0.006 0.000 0.215 414 L C 1.435 178.196 176.870 -0.181 0.000 1.117 414 L CA 1.353 56.061 54.840 -0.220 0.000 0.782 414 L CB -0.343 41.608 42.059 -0.180 0.000 0.914 414 L HN 0.330 nan 8.230 nan 0.000 0.441 415 D N -0.902 119.438 120.400 -0.101 0.000 2.355 415 D HA -0.046 4.590 4.640 -0.006 0.000 0.206 415 D C 1.616 177.892 176.300 -0.040 0.000 1.010 415 D CA 0.566 54.528 54.000 -0.063 0.000 0.875 415 D CB 0.521 41.335 40.800 0.023 0.000 0.966 415 D HN 0.254 nan 8.370 nan 0.000 0.512 416 E N -1.292 118.896 120.200 -0.020 0.000 2.639 416 E HA 0.115 4.461 4.350 -0.006 0.000 0.225 416 E C -0.613 176.064 176.600 0.127 0.000 0.921 416 E CA -0.182 56.232 56.400 0.023 0.000 1.184 416 E CB 1.637 31.340 29.700 0.004 0.000 1.160 416 E HN 0.063 nan 8.360 nan 0.000 0.547 417 F N 1.415 121.306 119.950 -0.098 0.000 2.831 417 F HA 0.397 4.922 4.527 -0.004 0.000 0.346 417 F C -1.359 174.397 175.800 -0.074 0.000 1.224 417 F CA -0.774 57.184 58.000 -0.071 0.000 1.048 417 F CB 2.003 40.961 39.000 -0.070 0.000 1.339 417 F HN -0.275 nan 8.300 nan 0.000 0.514 418 S N 8.369 123.774 115.700 -0.493 0.000 2.461 418 S HA 0.467 4.934 4.470 -0.006 0.000 0.216 418 S C -3.075 171.273 174.600 -0.420 0.000 1.201 418 S CA -1.107 56.838 58.200 -0.425 0.000 1.171 418 S CB 0.923 64.102 63.200 -0.035 0.000 1.169 418 S HN 0.421 nan 8.310 nan 0.000 0.456 419 P HA 0.288 nan 4.420 nan 0.000 0.279 419 P C -0.816 176.351 177.300 -0.221 0.000 1.239 419 P CA -0.722 62.167 63.100 -0.352 0.000 0.789 419 P CB 0.989 32.482 31.700 -0.344 0.000 0.933 420 L N 4.171 125.293 121.223 -0.168 0.000 2.264 420 L HA 0.275 4.611 4.340 -0.006 0.000 0.287 420 L C 0.870 177.623 176.870 -0.194 0.000 1.039 420 L CA 0.484 55.205 54.840 -0.198 0.000 0.829 420 L CB 0.274 42.193 42.059 -0.234 0.000 1.211 420 L HN 0.295 nan 8.230 nan 0.000 0.427 421 K N 2.541 122.833 120.400 -0.180 0.000 2.462 421 K HA 0.345 4.661 4.320 -0.006 0.000 0.201 421 K C -0.203 176.307 176.600 -0.151 0.000 1.268 421 K CA -0.215 55.984 56.287 -0.147 0.000 0.933 421 K CB 0.644 33.076 32.500 -0.114 0.000 1.162 421 K HN 0.475 nan 8.250 nan 0.000 0.527 422 N N 1.140 119.745 118.700 -0.158 0.000 2.335 422 N HA 0.386 5.122 4.740 -0.006 0.000 0.304 422 N C -0.872 174.544 175.510 -0.157 0.000 1.135 422 N CA -0.388 52.581 53.050 -0.135 0.000 0.817 422 N CB 1.903 40.329 38.487 -0.101 0.000 1.294 422 N HN 0.049 nan 8.380 nan 0.000 0.497 423 A N 0.331 123.080 122.820 -0.118 0.000 2.366 423 A HA 0.145 4.461 4.320 -0.006 0.000 0.249 423 A C 0.090 177.635 177.584 -0.066 0.000 1.084 423 A CA -0.254 51.727 52.037 -0.094 0.000 0.794 423 A CB 0.070 19.041 19.000 -0.048 0.000 1.034 423 A HN 0.564 nan 8.150 nan 0.000 0.491 424 D N -0.377 120.002 120.400 -0.035 0.000 2.472 424 D HA 0.358 4.994 4.640 -0.006 0.000 0.237 424 D C 1.216 177.500 176.300 -0.028 0.000 1.141 424 D CA 2.164 56.147 54.000 -0.028 0.000 0.875 424 D CB 1.000 41.798 40.800 -0.003 0.000 1.192 424 D HN 0.973 nan 8.370 nan 0.000 0.450 425 G N 0.744 109.524 108.800 -0.033 0.000 2.481 425 G HA2 -0.104 3.852 3.960 -0.006 0.000 0.200 425 G HA3 -0.104 3.852 3.960 -0.006 0.000 0.200 425 G C 0.404 175.284 174.900 -0.034 0.000 1.012 425 G CA 0.237 45.320 45.100 -0.028 0.000 0.676 425 G HN 0.827 nan 8.290 nan 0.000 0.488 426 A N 0.460 123.254 122.820 -0.043 0.000 2.313 426 A HA 0.737 5.053 4.320 -0.006 0.000 0.261 426 A C 1.595 179.150 177.584 -0.049 0.000 1.090 426 A CA 1.609 53.618 52.037 -0.046 0.000 0.807 426 A CB 0.438 19.404 19.000 -0.057 0.000 1.055 426 A HN 1.559 nan 8.150 nan 0.000 0.492 427 K N 0.303 120.675 120.400 -0.046 0.000 2.103 427 K HA 0.024 4.340 4.320 -0.006 0.000 0.204 427 K C 0.607 177.174 176.600 -0.055 0.000 1.052 427 K CA 1.603 57.863 56.287 -0.044 0.000 0.945 427 K CB -0.387 32.092 32.500 -0.034 0.000 0.722 427 K HN 0.773 nan 8.250 nan 0.000 0.443 428 N N -0.000 118.662 118.700 -0.063 0.000 2.455 428 N HA 0.207 4.943 4.740 -0.006 0.000 0.278 428 N C -1.499 173.954 175.510 -0.094 0.000 1.291 428 N CA -0.292 52.715 53.050 -0.072 0.000 0.780 428 N CB 1.923 40.376 38.487 -0.056 0.000 1.520 428 N HN 0.267 nan 8.380 nan 0.000 0.486 429 D N 0.447 120.782 120.400 -0.109 0.000 2.697 429 D HA -0.141 4.495 4.640 -0.006 0.000 0.235 429 D C 0.077 176.289 176.300 -0.145 0.000 1.167 429 D CA 1.010 54.928 54.000 -0.137 0.000 0.656 429 D CB -1.412 39.304 40.800 -0.141 0.000 1.025 429 D HN 0.645 nan 8.370 nan 0.000 0.419 430 T N -4.557 109.913 114.554 -0.141 0.000 2.919 430 T HA 0.564 4.910 4.350 -0.006 0.000 0.282 430 T C -2.062 172.556 174.700 -0.137 0.000 1.020 430 T CA -1.722 60.294 62.100 -0.140 0.000 0.994 430 T CB 2.513 71.317 68.868 -0.106 0.000 1.180 430 T HN -0.344 nan 8.240 nan 0.000 0.566 431 P HA -0.016 nan 4.420 nan 0.000 0.218 431 P C 1.504 178.779 177.300 -0.042 0.000 1.149 431 P CA 1.107 64.187 63.100 -0.033 0.000 0.817 431 P CB -0.203 31.567 31.700 0.116 0.000 0.785 432 T N -1.035 113.482 114.554 -0.063 0.000 2.737 432 T HA -0.134 4.212 4.350 -0.006 0.000 0.265 432 T C 1.858 176.470 174.700 -0.147 0.000 1.038 432 T CA 2.232 64.282 62.100 -0.084 0.000 1.144 432 T CB -1.257 67.566 68.868 -0.076 0.000 0.866 432 T HN 0.318 nan 8.240 nan 0.000 0.434 433 T N 0.072 114.512 114.554 -0.191 0.000 2.821 433 T HA -0.121 4.225 4.350 -0.006 0.000 0.267 433 T C 2.271 176.746 174.700 -0.375 0.000 1.046 433 T CA 1.194 63.083 62.100 -0.351 0.000 1.139 433 T CB -1.242 67.439 68.868 -0.310 0.000 0.871 433 T HN 0.398 nan 8.240 nan 0.000 0.454 434 C N 1.235 120.430 119.300 -0.175 0.000 2.436 434 C HA 0.065 4.521 4.460 -0.006 0.000 0.277 434 C C 3.036 178.011 174.990 -0.025 0.000 1.241 434 C CA 0.936 59.915 59.018 -0.065 0.000 1.721 434 C CB -1.125 26.581 27.740 -0.056 0.000 2.043 434 C HN 0.645 nan 8.230 nan 0.000 0.472 435 R N 1.194 121.659 120.500 -0.058 0.000 2.083 435 R HA -0.162 4.174 4.340 -0.006 0.000 0.237 435 R C 1.926 178.213 176.300 -0.021 0.000 1.137 435 R CA 2.178 58.252 56.100 -0.043 0.000 0.951 435 R CB -0.580 29.685 30.300 -0.059 0.000 0.851 435 R HN 0.666 nan 8.270 nan 0.000 0.434 436 N N -1.047 117.598 118.700 -0.093 0.000 2.069 436 N HA -0.202 4.534 4.740 -0.006 0.000 0.191 436 N C 1.744 177.235 175.510 -0.032 0.000 1.031 436 N CA 1.668 54.658 53.050 -0.099 0.000 0.852 436 N CB -0.237 38.138 38.487 -0.186 0.000 1.018 436 N HN 0.458 nan 8.380 nan 0.000 0.423 437 H N -1.206 117.836 119.070 -0.047 0.000 2.353 437 H HA -0.164 4.390 4.556 -0.003 0.000 0.300 437 H C 1.736 177.006 175.328 -0.096 0.000 1.090 437 H CA 1.202 57.201 56.048 -0.081 0.000 1.327 437 H CB -0.042 29.665 29.762 -0.093 0.000 1.383 437 H HN 0.314 nan 8.280 nan 0.000 0.508 438 Y N 1.142 121.420 120.300 -0.037 0.000 2.181 438 Y HA -0.211 4.335 4.550 -0.007 0.000 0.288 438 Y C 2.175 177.969 175.900 -0.177 0.000 1.146 438 Y CA 1.178 59.203 58.100 -0.125 0.000 1.164 438 Y CB -0.091 38.314 38.460 -0.092 0.000 0.982 438 Y HN 0.067 nan 8.280 nan 0.000 0.515 439 L N -0.366 120.923 121.223 0.109 0.000 2.093 439 L HA -0.177 4.159 4.340 -0.006 0.000 0.208 439 L C 2.214 179.022 176.870 -0.102 0.000 1.085 439 L CA 1.461 56.308 54.840 0.012 0.000 0.755 439 L CB -0.502 41.565 42.059 0.014 0.000 0.904 439 L HN 0.245 nan 8.230 nan 0.000 0.435 440 E N -0.075 120.066 120.200 -0.098 0.000 2.077 440 E HA -0.239 4.107 4.350 -0.006 0.000 0.193 440 E C 2.276 178.723 176.600 -0.256 0.000 0.989 440 E CA 0.935 57.259 56.400 -0.127 0.000 0.800 440 E CB -0.042 29.623 29.700 -0.059 0.000 0.746 440 E HN 0.286 nan 8.360 nan 0.000 0.452 441 R N 0.583 120.852 120.500 -0.385 0.000 2.073 441 R HA -0.135 4.201 4.340 -0.006 0.000 0.234 441 R C 2.333 178.016 176.300 -1.029 0.000 1.134 441 R CA 1.803 57.477 56.100 -0.711 0.000 0.952 441 R CB -0.107 29.686 30.300 -0.846 0.000 0.850 441 R HN 0.024 nan 8.270 nan 0.000 0.433 442 S N 0.230 115.434 115.700 -0.826 0.000 2.359 442 S HA -0.126 4.340 4.470 -0.006 0.000 0.224 442 S C 2.003 176.434 174.600 -0.282 0.000 1.035 442 S CA 1.677 59.533 58.200 -0.573 0.000 1.018 442 S CB -0.178 62.855 63.200 -0.277 0.000 0.876 442 S HN 0.373 nan 8.310 nan 0.000 0.448 443 S N 1.102 116.662 115.700 -0.232 0.000 2.382 443 S HA -0.088 4.379 4.470 -0.006 0.000 0.228 443 S C 1.859 176.396 174.600 -0.106 0.000 1.027 443 S CA 1.091 59.208 58.200 -0.138 0.000 0.991 443 S CB -0.222 62.916 63.200 -0.103 0.000 0.823 443 S HN 0.500 nan 8.310 nan 0.000 0.469 444 K N -0.052 120.257 120.400 -0.152 0.000 2.057 444 K HA -0.151 4.165 4.320 -0.006 0.000 0.207 444 K C 1.820 178.452 176.600 0.054 0.000 1.049 444 K CA 1.385 57.627 56.287 -0.075 0.000 0.931 444 K CB -0.190 32.239 32.500 -0.118 0.000 0.714 444 K HN 0.339 nan 8.250 nan 0.000 0.440 445 W N 0.914 122.155 121.300 -0.098 0.000 2.335 445 W HA -0.163 4.495 4.660 -0.003 0.000 0.311 445 W C 2.136 178.585 176.519 -0.116 0.000 1.213 445 W CA 0.518 57.802 57.345 -0.101 0.000 1.274 445 W CB -1.125 28.268 29.460 -0.111 0.000 1.148 445 W HN -0.066 nan 8.180 nan 0.000 0.498 446 V N 0.499 120.469 119.914 0.094 0.000 2.295 446 V HA -0.303 3.813 4.120 -0.006 0.000 0.246 446 V C 2.282 178.361 176.094 -0.024 0.000 1.049 446 V CA 1.417 63.689 62.300 -0.048 0.000 1.024 446 V CB -0.930 30.788 31.823 -0.176 0.000 0.648 446 V HN -0.021 nan 8.190 nan 0.000 0.447 447 I N 0.072 120.637 120.570 -0.008 0.000 2.179 447 I HA -0.268 3.898 4.170 -0.006 0.000 0.242 447 I C 2.592 178.710 176.117 0.002 0.000 1.088 447 I CA 1.691 62.988 61.300 -0.005 0.000 1.357 447 I CB -1.408 36.587 38.000 -0.008 0.000 1.051 447 I HN 0.444 nan 8.210 nan 0.000 0.409 448 Q N 0.381 120.193 119.800 0.021 0.000 2.297 448 Q HA -0.136 4.200 4.340 -0.006 0.000 0.208 448 Q C 1.258 177.257 176.000 -0.001 0.000 0.981 448 Q CA 0.902 56.715 55.803 0.018 0.000 0.876 448 Q CB -0.168 28.597 28.738 0.044 0.000 0.921 448 Q HN 0.550 nan 8.270 nan 0.000 0.446 449 N N -0.727 117.967 118.700 -0.011 0.000 2.276 449 N HA 0.059 4.795 4.740 -0.006 0.000 0.212 449 N C 0.363 175.855 175.510 -0.031 0.000 1.127 449 N CA 0.713 53.743 53.050 -0.033 0.000 0.834 449 N CB 1.269 39.717 38.487 -0.064 0.000 1.014 449 N HN 0.355 nan 8.380 nan 0.000 0.491 450 G N 0.365 109.154 108.800 -0.018 0.000 2.143 450 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.249 450 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.249 450 G C 0.437 175.330 174.900 -0.011 0.000 0.981 450 G CA -0.025 45.066 45.100 -0.016 0.000 0.665 450 G HN 0.492 nan 8.290 nan 0.000 0.528 451 G N -1.021 107.783 108.800 0.007 0.000 2.467 451 G HA2 0.590 4.546 3.960 -0.006 0.000 0.257 451 G HA3 0.590 4.546 3.960 -0.006 0.000 0.257 451 G C -0.172 174.749 174.900 0.035 0.000 1.227 451 G CA 0.106 45.258 45.100 0.086 0.000 0.835 451 G HN 0.956 nan 8.290 nan 0.000 0.556 452 V N 3.016 122.926 119.914 -0.007 0.000 2.357 452 V HA 0.314 4.430 4.120 -0.006 0.000 0.284 452 V C 0.009 176.088 176.094 -0.024 0.000 1.018 452 V CA -0.458 61.746 62.300 -0.160 0.000 0.841 452 V CB 1.222 32.689 31.823 -0.594 0.000 0.991 452 V HN 0.570 nan 8.190 nan 0.000 0.437 453 I N 4.465 125.057 120.570 0.037 0.000 2.307 453 I HA 0.340 4.506 4.170 -0.006 0.000 0.289 453 I C -0.001 176.159 176.117 0.071 0.000 1.021 453 I CA -0.576 60.785 61.300 0.103 0.000 1.224 453 I CB 1.078 39.122 38.000 0.075 0.000 1.376 453 I HN 0.501 nan 8.210 nan 0.000 0.470 454 D N 5.006 125.473 120.400 0.112 0.000 2.400 454 D HA -0.054 4.582 4.640 -0.006 0.000 0.238 454 D C 0.854 177.196 176.300 0.069 0.000 1.157 454 D CA 0.424 54.488 54.000 0.107 0.000 0.889 454 D CB 0.381 41.262 40.800 0.134 0.000 1.199 454 D HN 0.560 nan 8.370 nan 0.000 0.436 455 N N 1.044 119.777 118.700 0.055 0.000 2.696 455 N HA -0.289 4.447 4.740 -0.006 0.000 0.249 455 N C -0.742 174.785 175.510 0.029 0.000 1.090 455 N CA 1.108 54.181 53.050 0.037 0.000 0.716 455 N CB -0.939 37.569 38.487 0.035 0.000 1.020 455 N HN 0.523 nan 8.380 nan 0.000 0.548 456 Q N -3.400 116.416 119.800 0.027 0.000 2.457 456 Q HA -0.205 4.131 4.340 -0.006 0.000 0.283 456 Q C 0.725 176.734 176.000 0.015 0.000 1.234 456 Q CA 0.834 56.647 55.803 0.016 0.000 0.877 456 Q CB -1.970 26.773 28.738 0.009 0.000 1.250 456 Q HN 0.667 nan 8.270 nan 0.000 0.481 457 G N -0.242 108.574 108.800 0.026 0.000 2.588 457 G HA2 0.479 4.435 3.960 -0.006 0.000 0.278 457 G HA3 0.479 4.435 3.960 -0.006 0.000 0.278 457 G C -0.642 174.264 174.900 0.012 0.000 1.307 457 G CA -0.585 44.530 45.100 0.024 0.000 1.016 457 G HN 0.050 nan 8.290 nan 0.000 0.503 458 L N -0.162 121.065 121.223 0.007 0.000 2.385 458 L HA 0.583 4.919 4.340 -0.006 0.000 0.273 458 L C 0.357 177.224 176.870 -0.006 0.000 0.990 458 L CA -0.877 53.957 54.840 -0.010 0.000 0.821 458 L CB 1.654 43.704 42.059 -0.016 0.000 1.279 458 L HN 0.526 nan 8.230 nan 0.000 0.412 459 V N 0.362 120.259 119.914 -0.029 0.000 3.166 459 V HA 0.755 4.872 4.120 -0.006 0.000 0.317 459 V C -0.608 175.469 176.094 -0.029 0.000 1.136 459 V CA -0.797 61.483 62.300 -0.033 0.000 1.035 459 V CB 1.959 33.722 31.823 -0.099 0.000 1.110 459 V HN 0.840 nan 8.190 nan 0.000 0.450 460 E N 0.646 120.844 120.200 -0.003 0.000 2.187 460 E HA 0.604 4.950 4.350 -0.006 0.000 0.268 460 E C -1.731 174.903 176.600 0.056 0.000 0.896 460 E CA -0.773 55.662 56.400 0.059 0.000 0.766 460 E CB 2.275 32.029 29.700 0.089 0.000 1.142 460 E HN 0.665 nan 8.360 nan 0.000 0.408 461 V N 4.703 124.668 119.914 0.085 0.000 2.406 461 V HA 0.065 4.182 4.120 -0.006 0.000 0.272 461 V C 0.239 176.447 176.094 0.191 0.000 1.043 461 V CA -0.583 61.794 62.300 0.128 0.000 0.915 461 V CB 1.253 33.212 31.823 0.227 0.000 0.988 461 V HN 0.765 nan 8.190 nan 0.000 0.466 462 D N 3.557 124.056 120.400 0.164 0.000 2.450 462 D HA -0.008 4.628 4.640 -0.006 0.000 0.247 462 D C 1.352 177.755 176.300 0.172 0.000 1.162 462 D CA 0.296 54.392 54.000 0.160 0.000 0.879 462 D CB 1.428 42.306 40.800 0.130 0.000 1.163 462 D HN 0.668 nan 8.370 nan 0.000 0.472 463 S N 3.638 119.443 115.700 0.174 0.000 2.442 463 S HA -0.163 4.303 4.470 -0.006 0.000 0.236 463 S C 1.452 176.131 174.600 0.131 0.000 1.007 463 S CA 0.768 59.059 58.200 0.152 0.000 0.965 463 S CB 0.051 63.334 63.200 0.139 0.000 0.773 463 S HN 0.519 nan 8.310 nan 0.000 0.504 464 K N 0.675 121.148 120.400 0.122 0.000 2.432 464 K HA 0.093 4.410 4.320 -0.006 0.000 0.196 464 K C 1.463 178.123 176.600 0.101 0.000 1.038 464 K CA 1.118 57.469 56.287 0.107 0.000 0.986 464 K CB -0.047 32.511 32.500 0.096 0.000 0.782 464 K HN 0.379 nan 8.250 nan 0.000 0.485 465 T N -0.880 113.745 114.554 0.119 0.000 3.046 465 T HA 0.037 4.383 4.350 -0.006 0.000 0.242 465 T C 0.444 175.220 174.700 0.127 0.000 1.018 465 T CA 0.183 62.359 62.100 0.127 0.000 1.131 465 T CB 0.528 69.502 68.868 0.176 0.000 0.904 465 T HN -0.025 nan 8.240 nan 0.000 0.459 466 S N -0.676 115.098 115.700 0.125 0.000 2.548 466 S HA 0.478 4.944 4.470 -0.006 0.000 0.276 466 S C -0.274 174.366 174.600 0.066 0.000 1.129 466 S CA -0.801 57.435 58.200 0.060 0.000 0.931 466 S CB 1.308 64.498 63.200 -0.018 0.000 1.068 466 S HN 0.319 nan 8.310 nan 0.000 0.480 467 Y N 4.152 124.396 120.300 -0.093 0.000 2.176 467 Y HA 0.330 4.877 4.550 -0.005 0.000 0.291 467 Y C 1.574 177.392 175.900 -0.137 0.000 1.122 467 Y CA 1.995 60.056 58.100 -0.064 0.000 1.128 467 Y CB 0.025 38.444 38.460 -0.068 0.000 1.005 467 Y HN 0.722 nan 8.280 nan 0.000 0.509 468 G N -1.923 106.744 108.800 -0.222 0.000 4.773 468 G HA2 0.414 4.370 3.960 -0.006 0.000 0.269 468 G HA3 0.414 4.370 3.960 -0.006 0.000 0.269 468 G C 0.579 174.594 174.900 -1.475 0.000 0.992 468 G CA 0.037 44.765 45.100 -0.620 0.000 0.775 468 G HN 0.856 nan 8.290 nan 0.000 0.471 469 G N 0.414 108.157 108.800 -1.761 0.000 2.201 469 G HA2 -0.220 3.736 3.960 -0.006 0.000 0.212 469 G HA3 -0.220 3.736 3.960 -0.006 0.000 0.212 469 G C 0.414 174.955 174.900 -0.598 0.000 0.994 469 G CA 0.223 44.407 45.100 -1.526 0.000 0.644 469 G HN 0.846 nan 8.290 nan 0.000 0.508 470 E N 1.287 121.248 120.200 -0.399 0.000 2.371 470 E HA 0.462 4.808 4.350 -0.006 0.000 0.257 470 E C 1.185 177.727 176.600 -0.096 0.000 1.134 470 E CA 0.362 56.647 56.400 -0.193 0.000 0.919 470 E CB 0.423 30.043 29.700 -0.133 0.000 1.025 470 E HN 1.706 nan 8.360 nan 0.000 0.438 471 G N 1.435 110.220 108.800 -0.025 0.000 2.225 471 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.267 471 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.267 471 G C 0.374 175.379 174.900 0.174 0.000 1.024 471 G CA 0.659 45.798 45.100 0.065 0.000 0.784 471 G HN 0.451 nan 8.290 nan 0.000 0.507 472 L N 0.315 121.585 121.223 0.078 0.000 2.910 472 L HA 0.180 4.517 4.340 -0.006 0.000 0.252 472 L C 2.236 179.055 176.870 -0.086 0.000 1.195 472 L CA 0.344 55.186 54.840 0.004 0.000 1.003 472 L CB 0.075 42.071 42.059 -0.105 0.000 1.328 472 L HN 0.411 nan 8.230 nan 0.000 0.540 473 E N 1.018 121.256 120.200 0.064 0.000 2.265 473 E HA -0.256 4.091 4.350 -0.006 0.000 0.196 473 E C 1.777 178.419 176.600 0.070 0.000 0.996 473 E CA 1.309 57.737 56.400 0.046 0.000 0.832 473 E CB -0.567 29.176 29.700 0.072 0.000 0.756 473 E HN 0.638 nan 8.360 nan 0.000 0.491 474 F N 1.766 121.750 119.950 0.056 0.000 2.546 474 F HA 0.001 4.524 4.527 -0.006 0.000 0.298 474 F C 2.025 177.900 175.800 0.125 0.000 1.120 474 F CA 0.825 58.871 58.000 0.078 0.000 1.456 474 F CB -0.809 38.239 39.000 0.079 0.000 1.088 474 F HN -0.059 nan 8.300 nan 0.000 0.572 475 V N -1.386 118.199 119.914 -0.548 0.000 3.306 475 V HA 0.041 4.157 4.120 -0.006 0.000 0.264 475 V C 0.930 177.014 176.094 -0.016 0.000 1.149 475 V CA 0.335 62.492 62.300 -0.239 0.000 1.143 475 V CB -1.450 30.204 31.823 -0.281 0.000 0.767 475 V HN 0.348 nan 8.190 nan 0.000 0.476 476 N N 2.209 120.887 118.700 -0.037 0.000 2.365 476 N HA 0.253 4.989 4.740 -0.006 0.000 0.265 476 N C 1.371 176.884 175.510 0.006 0.000 1.288 476 N CA 1.571 54.617 53.050 -0.007 0.000 0.869 476 N CB 0.280 38.768 38.487 0.001 0.000 1.071 476 N HN 0.754 nan 8.380 nan 0.000 0.480 477 G N 2.292 111.086 108.800 -0.010 0.000 2.184 477 G HA2 -0.326 3.630 3.960 -0.006 0.000 0.264 477 G HA3 -0.326 3.630 3.960 -0.006 0.000 0.264 477 G C 0.256 175.145 174.900 -0.018 0.000 0.975 477 G CA 0.748 45.841 45.100 -0.011 0.000 0.642 477 G HN 0.747 nan 8.290 nan 0.000 0.536 478 K N 0.708 121.079 120.400 -0.049 0.000 2.143 478 K HA 0.484 4.800 4.320 -0.006 0.000 0.272 478 K C -0.039 176.346 176.600 -0.358 0.000 1.001 478 K CA -0.782 55.408 56.287 -0.161 0.000 0.915 478 K CB 0.358 32.746 32.500 -0.187 0.000 1.047 478 K HN 0.338 nan 8.250 nan 0.000 0.458 479 H N 2.977 121.761 119.070 -0.477 0.000 2.467 479 H HA 0.300 4.852 4.556 -0.007 0.000 0.331 479 H C -0.828 174.066 175.328 -0.722 0.000 1.120 479 H CA -0.060 55.751 56.048 -0.394 0.000 1.270 479 H CB 0.785 30.431 29.762 -0.193 0.000 1.466 479 H HN 0.386 nan 8.280 nan 0.000 0.504 480 F N 0.669 120.675 119.950 0.092 0.000 2.613 480 F HA 0.286 4.808 4.527 -0.007 0.000 0.314 480 F C -0.025 175.813 175.800 0.064 0.000 1.075 480 F CA -1.022 57.019 58.000 0.067 0.000 0.945 480 F CB 1.870 40.888 39.000 0.030 0.000 1.310 480 F HN 0.394 nan 8.300 nan 0.000 0.467 481 K N 0.127 120.676 120.400 0.250 0.000 2.295 481 K HA 0.551 4.867 4.320 -0.006 0.000 0.239 481 K C -0.913 175.761 176.600 0.123 0.000 0.991 481 K CA -1.067 55.310 56.287 0.150 0.000 0.845 481 K CB 1.561 34.124 32.500 0.105 0.000 1.197 481 K HN 0.510 nan 8.250 nan 0.000 0.441 482 N N -0.011 118.738 118.700 0.081 0.000 2.357 482 N HA 0.069 4.805 4.740 -0.006 0.000 0.257 482 N C 0.878 176.419 175.510 0.051 0.000 1.250 482 N CA 2.271 55.353 53.050 0.054 0.000 0.862 482 N CB 0.155 38.664 38.487 0.037 0.000 1.066 482 N HN 0.897 nan 8.380 nan 0.000 0.468 483 G N 1.928 110.752 108.800 0.040 0.000 2.195 483 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.246 483 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.246 483 G C -0.206 174.725 174.900 0.051 0.000 0.984 483 G CA 0.155 45.277 45.100 0.036 0.000 0.633 483 G HN 0.677 nan 8.290 nan 0.000 0.525 484 D N 0.328 120.774 120.400 0.077 0.000 2.400 484 D HA 0.462 5.098 4.640 -0.006 0.000 0.238 484 D C 0.870 177.210 176.300 0.067 0.000 1.157 484 D CA 0.359 54.422 54.000 0.105 0.000 0.889 484 D CB 0.701 41.620 40.800 0.199 0.000 1.199 484 D HN 0.355 nan 8.370 nan 0.000 0.436 485 I N 2.759 123.379 120.570 0.083 0.000 2.362 485 I HA 0.325 4.491 4.170 -0.006 0.000 0.289 485 I C 0.256 176.429 176.117 0.093 0.000 0.994 485 I CA -0.494 60.849 61.300 0.072 0.000 1.158 485 I CB 0.990 39.034 38.000 0.073 0.000 1.315 485 I HN 0.087 nan 8.210 nan 0.000 0.451 486 I N 0.000 120.606 120.570 0.060 0.000 2.984 486 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 486 I CA 0.000 61.359 61.300 0.098 0.000 1.566 486 I CB 0.000 37.923 38.000 -0.128 0.000 1.214 486 I HN 0.000 nan 8.210 nan 0.000 0.494