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 2dkc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIEQTLSQY LPSHPKPQGV TFTYGTAGFR MKADKLDYVT FTVGIIASLR DATA SEQUENCE SKYLQGKTVG VMITASHNPP EDNGVKVVDP LGSMLESSWE KYATDLANAS DATA SEQUENCE PSPXXXXXXX XNSLVEVIKN LVSDLKIDLS IPANVVIARD SRESSPALSM DATA SEQUENCE ATIDGFQSVP NTKYQDFGLF TTPELHYVTR TLNDPDFGKP TEDGYYSKLA DATA SEQUENCE KSFQEIYTIC ESNNEKIDIT IDAANGVGAP KIQELLEKYL HKEISFTVVN DATA SEQUENCE GDYKQPNLLN FDCGADYVKT NQKLPKNVKP VNNKLYASFD GDADRLICYY DATA SEQUENCE QNNDNKFKLL DGDKLSTLFA LFLQQLFKQI DPTKISLNIG VVQTAYANGS DATA SEQUENCE STKYVEDVLK IPVRCTPTGV KHLHHEAENF DIGVYFEANG HGTVIFNPEA DATA SEQUENCE EKKIFDYKPN NDNEAKAIKV LQNFSQLINQ TVGDAISDLL AVLIVVHYLK DATA SEQUENCE LSPSDWDNEY TDLPNKLVKV IVPDRSIFKT TNAERTLVEP KGMQDEIDKL DATA SEQUENCE VAQYPNGRSF VRASGTEDAV RVYAEADTQN NVEELSKAVS ELVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.323 55.300 0.039 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 S N 1.324 117.046 115.700 0.037 0.000 2.580 2 S HA 0.484 4.836 4.470 -0.197 0.000 0.261 2 S C 1.222 175.851 174.600 0.048 0.000 1.366 2 S CA 0.424 58.647 58.200 0.037 0.000 0.996 2 S CB 0.462 63.681 63.200 0.032 0.000 0.902 2 S HN 2.028 nan 8.310 nan 0.000 0.566 3 I N 1.160 121.757 120.570 0.045 0.000 2.264 3 I HA -0.114 3.938 4.170 -0.197 0.000 0.248 3 I C 2.208 178.365 176.117 0.066 0.000 1.111 3 I CA 1.751 63.084 61.300 0.054 0.000 1.382 3 I CB -0.791 37.233 38.000 0.040 0.000 1.060 3 I HN 0.856 nan 8.210 nan 0.000 0.418 4 E N -0.094 120.140 120.200 0.056 0.000 2.106 4 E HA -0.227 4.005 4.350 -0.197 0.000 0.192 4 E C 2.180 178.819 176.600 0.066 0.000 0.984 4 E CA 1.309 57.745 56.400 0.060 0.000 0.806 4 E CB -0.182 29.544 29.700 0.045 0.000 0.750 4 E HN 0.629 nan 8.360 nan 0.000 0.458 5 Q N -0.091 119.744 119.800 0.058 0.000 2.016 5 Q HA -0.148 4.073 4.340 -0.197 0.000 0.200 5 Q C 2.515 178.561 176.000 0.076 0.000 0.978 5 Q CA 1.985 57.820 55.803 0.054 0.000 0.833 5 Q CB -0.446 28.319 28.738 0.044 0.000 0.895 5 Q HN 0.446 nan 8.270 nan 0.000 0.427 6 T N 0.350 114.966 114.554 0.103 0.000 2.684 6 T HA -0.179 4.053 4.350 -0.197 0.000 0.267 6 T C 1.890 176.734 174.700 0.241 0.000 1.036 6 T CA 1.205 63.404 62.100 0.166 0.000 1.148 6 T CB -0.459 68.508 68.868 0.166 0.000 0.863 6 T HN 0.140 nan 8.240 nan 0.000 0.436 7 L N 2.586 123.933 121.223 0.206 0.000 2.042 7 L HA -0.056 4.166 4.340 -0.197 0.000 0.210 7 L C 2.759 179.780 176.870 0.252 0.000 1.076 7 L CA 2.359 57.358 54.840 0.265 0.000 0.749 7 L CB -1.085 41.091 42.059 0.196 0.000 0.893 7 L HN 0.573 nan 8.230 nan 0.000 0.432 8 S N -1.424 114.363 115.700 0.145 0.000 2.419 8 S HA -0.309 4.043 4.470 -0.197 0.000 0.233 8 S C 1.975 176.593 174.600 0.030 0.000 1.016 8 S CA 1.305 59.556 58.200 0.084 0.000 0.974 8 S CB -0.802 62.426 63.200 0.047 0.000 0.786 8 S HN 0.732 nan 8.310 nan 0.000 0.492 9 Q N -0.611 119.185 119.800 -0.007 0.000 2.364 9 Q HA -0.071 4.151 4.340 -0.197 0.000 0.207 9 Q C 0.743 176.490 176.000 -0.423 0.000 0.970 9 Q CA 1.275 56.933 55.803 -0.242 0.000 0.888 9 Q CB -0.034 28.490 28.738 -0.357 0.000 0.951 9 Q HN 0.870 nan 8.270 nan 0.000 0.469 10 Y N -2.412 117.950 120.300 0.104 0.000 2.441 10 Y HA 0.048 4.480 4.550 -0.197 0.000 0.266 10 Y C 1.322 177.218 175.900 -0.007 0.000 1.093 10 Y CA -0.371 57.790 58.100 0.101 0.000 1.246 10 Y CB 0.157 38.779 38.460 0.271 0.000 1.262 10 Y HN 0.036 nan 8.280 nan 0.000 0.518 11 L N 2.225 123.564 121.223 0.193 0.000 2.129 11 L HA -0.099 4.122 4.340 -0.197 0.000 0.212 11 L C -1.050 175.778 176.870 -0.069 0.000 1.087 11 L CA 2.064 56.934 54.840 0.049 0.000 0.757 11 L CB -1.272 40.897 42.059 0.182 0.000 0.896 11 L HN 0.005 nan 8.230 nan 0.000 0.434 12 P HA -0.048 nan 4.420 nan 0.000 0.221 12 P C 1.518 178.699 177.300 -0.199 0.000 1.150 12 P CA 1.246 64.282 63.100 -0.106 0.000 0.800 12 P CB 0.037 31.687 31.700 -0.083 0.000 0.787 13 S N -1.741 113.767 115.700 -0.321 0.000 2.607 13 S HA -0.033 4.319 4.470 -0.197 0.000 0.224 13 S C 0.496 174.553 174.600 -0.905 0.000 0.969 13 S CA 0.616 58.478 58.200 -0.564 0.000 0.927 13 S CB -0.682 62.138 63.200 -0.634 0.000 0.772 13 S HN 0.330 nan 8.310 nan 0.000 0.533 14 H N 1.252 120.172 119.070 -0.250 0.000 2.380 14 H HA 0.276 4.714 4.556 -0.197 0.000 0.231 14 H C -2.896 172.375 175.328 -0.094 0.000 1.415 14 H CA -1.953 53.960 56.048 -0.225 0.000 1.433 14 H CB 0.140 29.583 29.762 -0.532 0.000 1.544 14 H HN 0.254 nan 8.280 nan 0.000 0.503 15 P HA 0.074 nan 4.420 nan 0.000 0.271 15 P C 0.176 177.415 177.300 -0.101 0.000 1.218 15 P CA -0.270 62.780 63.100 -0.084 0.000 0.780 15 P CB 1.900 33.554 31.700 -0.076 0.000 0.901 16 K N 3.622 123.854 120.400 -0.280 0.000 2.143 16 K HA 0.344 4.546 4.320 -0.197 0.000 0.272 16 K C -1.931 174.613 176.600 -0.093 0.000 1.001 16 K CA -1.934 54.156 56.287 -0.328 0.000 0.915 16 K CB 0.323 32.345 32.500 -0.797 0.000 1.047 16 K HN 0.373 nan 8.250 nan 0.000 0.458 17 P HA 0.053 nan 4.420 nan 0.000 0.282 17 P C -1.300 176.025 177.300 0.042 0.000 1.262 17 P CA -0.420 62.719 63.100 0.065 0.000 0.773 17 P CB 1.213 33.000 31.700 0.145 0.000 0.879 18 Q N 1.478 121.277 119.800 -0.001 0.000 2.417 18 Q HA 0.408 4.630 4.340 -0.197 0.000 0.241 18 Q C 0.855 176.835 176.000 -0.033 0.000 1.008 18 Q CA 0.254 56.044 55.803 -0.021 0.000 0.901 18 Q CB -0.310 28.413 28.738 -0.025 0.000 1.259 18 Q HN 0.769 nan 8.270 nan 0.000 0.489 19 G N -0.045 108.724 108.800 -0.052 0.000 2.323 19 G HA2 -0.115 3.727 3.960 -0.197 0.000 0.292 19 G HA3 -0.115 3.727 3.960 -0.197 0.000 0.292 19 G C -0.613 174.216 174.900 -0.118 0.000 1.040 19 G CA 0.228 45.287 45.100 -0.068 0.000 0.942 19 G HN 0.858 nan 8.290 nan 0.000 0.506 20 V N -0.463 119.322 119.914 -0.214 0.000 2.612 20 V HA 0.563 4.564 4.120 -0.197 0.000 0.301 20 V C 0.147 175.810 176.094 -0.719 0.000 1.059 20 V CA -0.625 61.420 62.300 -0.424 0.000 0.886 20 V CB 2.086 33.631 31.823 -0.463 0.000 1.007 20 V HN 0.293 nan 8.190 nan 0.000 0.426 21 T N 5.881 120.124 114.554 -0.519 0.000 2.738 21 T HA 0.642 4.874 4.350 -0.197 0.000 0.298 21 T C -0.413 174.078 174.700 -0.349 0.000 0.962 21 T CA 0.094 61.969 62.100 -0.374 0.000 0.972 21 T CB -0.003 68.788 68.868 -0.128 0.000 0.928 21 T HN 0.329 nan 8.240 nan 0.000 0.474 22 F N 1.884 121.916 119.950 0.138 0.000 2.399 22 F HA 0.642 5.051 4.527 -0.197 0.000 0.328 22 F C 1.102 177.099 175.800 0.328 0.000 1.084 22 F CA -0.949 57.185 58.000 0.224 0.000 1.053 22 F CB 1.497 40.583 39.000 0.144 0.000 1.209 22 F HN 0.394 nan 8.300 nan 0.000 0.502 23 T N -0.927 113.986 114.554 0.599 0.000 3.143 23 T HA 0.266 4.497 4.350 -0.197 0.000 0.312 23 T C -1.365 173.401 174.700 0.109 0.000 0.986 23 T CA -0.679 61.640 62.100 0.366 0.000 1.024 23 T CB 0.194 69.174 68.868 0.187 0.000 1.030 23 T HN 0.579 nan 8.240 nan 0.000 0.448 24 Y N 3.146 123.232 120.300 -0.356 0.000 2.496 24 Y HA 0.513 4.945 4.550 -0.197 0.000 0.334 24 Y C 0.757 176.435 175.900 -0.370 0.000 1.080 24 Y CA 0.825 58.361 58.100 -0.940 0.000 1.355 24 Y CB 0.298 38.200 38.460 -0.931 0.000 1.193 24 Y HN 1.089 nan 8.280 nan 0.000 0.523 25 G N 2.286 110.847 108.800 -0.397 0.000 3.212 25 G HA2 0.210 4.051 3.960 -0.197 0.000 0.188 25 G HA3 0.210 4.051 3.960 -0.197 0.000 0.188 25 G C 0.684 175.495 174.900 -0.149 0.000 1.254 25 G CA -0.091 44.928 45.100 -0.136 0.000 0.957 25 G HN 0.612 nan 8.290 nan 0.000 0.596 26 T N -1.141 113.367 114.554 -0.076 0.000 2.580 26 T HA -0.102 4.130 4.350 -0.197 0.000 0.265 26 T C 2.113 176.750 174.700 -0.104 0.000 1.063 26 T CA 2.260 64.328 62.100 -0.052 0.000 1.170 26 T CB -0.749 68.103 68.868 -0.028 0.000 0.863 26 T HN 1.102 nan 8.240 nan 0.000 0.418 27 A N 1.776 124.518 122.820 -0.131 0.000 2.416 27 A HA 0.614 4.816 4.320 -0.197 0.000 0.252 27 A C 1.543 178.943 177.584 -0.307 0.000 1.353 27 A CA 0.489 52.449 52.037 -0.128 0.000 0.996 27 A CB -1.725 17.254 19.000 -0.034 0.000 0.961 27 A HN 1.431 nan 8.150 nan 0.000 0.523 28 G N -0.298 108.083 108.800 -0.698 0.000 2.566 28 G HA2 -0.273 3.569 3.960 -0.197 0.000 0.280 28 G HA3 -0.273 3.569 3.960 -0.197 0.000 0.280 28 G C -0.158 174.152 174.900 -0.982 0.000 1.225 28 G CA 0.292 44.465 45.100 -1.544 0.000 0.966 28 G HN 0.562 nan 8.290 nan 0.000 0.560 29 F N 1.535 121.212 119.950 -0.455 0.000 2.411 29 F HA 0.700 5.109 4.527 -0.196 0.000 0.350 29 F C 1.240 176.978 175.800 -0.104 0.000 1.114 29 F CA -0.221 57.672 58.000 -0.178 0.000 1.135 29 F CB 1.469 40.408 39.000 -0.102 0.000 1.120 29 F HN 0.318 nan 8.300 nan 0.000 0.495 30 R N 5.452 126.031 120.500 0.133 0.000 2.574 30 R HA 0.787 5.009 4.340 -0.197 0.000 0.288 30 R C -0.745 175.622 176.300 0.111 0.000 1.004 30 R CA -0.791 55.361 56.100 0.087 0.000 0.895 30 R CB 2.503 32.828 30.300 0.042 0.000 1.191 30 R HN 0.898 nan 8.270 nan 0.000 0.444 31 M N -0.906 118.749 119.600 0.092 0.000 3.490 31 M HA 0.380 4.742 4.480 -0.197 0.000 0.306 31 M C -1.532 174.811 176.300 0.070 0.000 1.248 31 M CA -1.313 54.046 55.300 0.098 0.000 0.875 31 M CB 0.910 33.605 32.600 0.159 0.000 1.761 31 M HN 0.004 nan 8.290 nan 0.000 0.529 32 K N 1.290 121.732 120.400 0.071 0.000 2.484 32 K HA 0.242 4.444 4.320 -0.197 0.000 0.280 32 K C 1.083 177.713 176.600 0.051 0.000 1.013 32 K CA 0.869 57.188 56.287 0.053 0.000 1.029 32 K CB 1.058 33.589 32.500 0.052 0.000 0.902 32 K HN 0.811 nan 8.250 nan 0.000 0.481 33 A N 3.516 126.358 122.820 0.037 0.000 1.958 33 A HA -0.233 3.969 4.320 -0.197 0.000 0.221 33 A C 1.273 178.876 177.584 0.031 0.000 1.178 33 A CA 2.225 54.280 52.037 0.030 0.000 0.642 33 A CB -0.424 18.592 19.000 0.026 0.000 0.816 33 A HN 0.811 nan 8.150 nan 0.000 0.453 34 D N -0.960 119.461 120.400 0.036 0.000 2.352 34 D HA -0.012 4.510 4.640 -0.197 0.000 0.232 34 D C 0.695 177.028 176.300 0.055 0.000 1.055 34 D CA 0.651 54.674 54.000 0.038 0.000 0.891 34 D CB -0.224 40.595 40.800 0.032 0.000 0.897 34 D HN 0.505 nan 8.370 nan 0.000 0.529 35 K N -0.232 120.210 120.400 0.069 0.000 2.792 35 K HA 0.224 4.426 4.320 -0.197 0.000 0.207 35 K C 0.147 176.784 176.600 0.061 0.000 1.103 35 K CA -0.196 56.161 56.287 0.117 0.000 1.048 35 K CB 0.875 33.483 32.500 0.179 0.000 0.777 35 K HN -0.026 nan 8.250 nan 0.000 0.468 36 L N -0.088 121.131 121.223 -0.007 0.000 3.039 36 L HA 0.177 4.399 4.340 -0.197 0.000 0.269 36 L C 1.218 178.024 176.870 -0.107 0.000 1.169 36 L CA 0.725 55.502 54.840 -0.105 0.000 0.986 36 L CB 0.649 42.673 42.059 -0.058 0.000 1.377 36 L HN 0.073 nan 8.230 nan 0.000 0.575 37 D N -0.981 119.406 120.400 -0.021 0.000 2.092 37 D HA -0.334 4.187 4.640 -0.197 0.000 0.193 37 D C 2.030 178.342 176.300 0.019 0.000 0.994 37 D CA 2.018 56.030 54.000 0.020 0.000 0.828 37 D CB -0.119 40.736 40.800 0.092 0.000 0.963 37 D HN 0.399 nan 8.370 nan 0.000 0.450 38 Y N 0.420 120.679 120.300 -0.068 0.000 2.200 38 Y HA -0.126 4.306 4.550 -0.197 0.000 0.290 38 Y C 2.054 177.878 175.900 -0.127 0.000 1.137 38 Y CA 1.217 59.293 58.100 -0.040 0.000 1.163 38 Y CB -0.525 37.923 38.460 -0.020 0.000 0.988 38 Y HN -0.056 nan 8.280 nan 0.000 0.518 39 V N -0.545 119.102 119.914 -0.444 0.000 2.255 39 V HA -0.367 3.635 4.120 -0.197 0.000 0.247 39 V C 2.488 178.247 176.094 -0.558 0.000 1.051 39 V CA 2.573 64.410 62.300 -0.771 0.000 1.018 39 V CB -1.269 29.902 31.823 -1.087 0.000 0.641 39 V HN 0.533 nan 8.190 nan 0.000 0.445 40 T N -0.830 113.511 114.554 -0.355 0.000 2.833 40 T HA -0.195 4.037 4.350 -0.197 0.000 0.269 40 T C 1.629 176.161 174.700 -0.280 0.000 1.054 40 T CA 1.694 63.651 62.100 -0.239 0.000 1.135 40 T CB -0.348 68.423 68.868 -0.162 0.000 0.869 40 T HN 0.490 nan 8.240 nan 0.000 0.466 41 F N 2.321 121.985 119.950 -0.477 0.000 2.102 41 F HA -0.114 4.295 4.527 -0.197 0.000 0.298 41 F C 2.620 178.150 175.800 -0.451 0.000 1.105 41 F CA 2.228 59.895 58.000 -0.554 0.000 1.239 41 F CB -1.102 37.499 39.000 -0.665 0.000 0.991 41 F HN 0.272 nan 8.300 nan 0.000 0.474 42 T N -1.936 112.233 114.554 -0.641 0.000 2.915 42 T HA -0.110 4.122 4.350 -0.197 0.000 0.269 42 T C 1.991 176.474 174.700 -0.362 0.000 1.071 42 T CA 1.412 63.148 62.100 -0.607 0.000 1.132 42 T CB -1.213 67.341 68.868 -0.523 0.000 0.878 42 T HN 0.148 nan 8.240 nan 0.000 0.479 43 V N 1.780 121.541 119.914 -0.256 0.000 2.515 43 V HA 0.047 4.048 4.120 -0.197 0.000 0.250 43 V C 3.078 179.123 176.094 -0.082 0.000 1.058 43 V CA 1.633 63.898 62.300 -0.057 0.000 1.064 43 V CB -1.386 30.478 31.823 0.068 0.000 0.675 43 V HN 0.687 nan 8.190 nan 0.000 0.461 44 G N -0.149 108.495 108.800 -0.259 0.000 2.432 44 G HA2 -0.204 3.638 3.960 -0.197 0.000 0.219 44 G HA3 -0.204 3.638 3.960 -0.197 0.000 0.219 44 G C 1.558 176.462 174.900 0.008 0.000 1.135 44 G CA 0.875 45.846 45.100 -0.215 0.000 0.767 44 G HN 0.490 nan 8.290 nan 0.000 0.550 45 I N -0.071 120.365 120.570 -0.223 0.000 2.202 45 I HA -0.089 3.963 4.170 -0.197 0.000 0.242 45 I C 2.512 178.614 176.117 -0.025 0.000 1.091 45 I CA 0.576 61.777 61.300 -0.164 0.000 1.368 45 I CB -0.143 37.678 38.000 -0.299 0.000 1.058 45 I HN 0.111 nan 8.210 nan 0.000 0.410 46 I N 1.080 121.648 120.570 -0.002 0.000 2.361 46 I HA -0.239 3.812 4.170 -0.197 0.000 0.251 46 I C 2.502 178.698 176.117 0.132 0.000 1.133 46 I CA 1.425 62.789 61.300 0.108 0.000 1.413 46 I CB -0.372 37.703 38.000 0.125 0.000 1.073 46 I HN 0.140 nan 8.210 nan 0.000 0.424 47 A N -1.169 121.713 122.820 0.102 0.000 1.898 47 A HA -0.217 3.985 4.320 -0.197 0.000 0.216 47 A C 2.512 180.096 177.584 0.001 0.000 1.181 47 A CA 1.974 54.054 52.037 0.071 0.000 0.620 47 A CB -1.125 17.991 19.000 0.193 0.000 0.819 47 A HN 0.462 nan 8.150 nan 0.000 0.442 48 S N -0.554 115.159 115.700 0.021 0.000 2.383 48 S HA -0.050 4.301 4.470 -0.197 0.000 0.227 48 S C 1.947 176.557 174.600 0.017 0.000 1.026 48 S CA 1.239 59.421 58.200 -0.030 0.000 0.981 48 S CB -0.477 62.718 63.200 -0.008 0.000 0.818 48 S HN 0.478 nan 8.310 nan 0.000 0.472 49 L N 0.867 122.135 121.223 0.075 0.000 2.046 49 L HA -0.041 4.181 4.340 -0.197 0.000 0.208 49 L C 2.878 179.862 176.870 0.191 0.000 1.077 49 L CA 1.452 56.382 54.840 0.150 0.000 0.747 49 L CB -0.508 41.664 42.059 0.187 0.000 0.896 49 L HN 0.280 nan 8.230 nan 0.000 0.432 50 R N 0.175 120.722 120.500 0.078 0.000 2.083 50 R HA -0.170 4.052 4.340 -0.197 0.000 0.237 50 R C 2.529 178.738 176.300 -0.151 0.000 1.137 50 R CA 2.048 57.970 56.100 -0.297 0.000 0.951 50 R CB -0.883 29.151 30.300 -0.443 0.000 0.851 50 R HN 0.218 nan 8.270 nan 0.000 0.434 51 S N -0.090 115.553 115.700 -0.094 0.000 2.359 51 S HA -0.151 4.200 4.470 -0.197 0.000 0.224 51 S C 1.698 176.280 174.600 -0.030 0.000 1.035 51 S CA 1.638 59.788 58.200 -0.083 0.000 1.018 51 S CB -0.156 62.986 63.200 -0.096 0.000 0.876 51 S HN 0.463 nan 8.310 nan 0.000 0.448 52 K N -0.612 119.798 120.400 0.017 0.000 2.057 52 K HA -0.133 4.069 4.320 -0.197 0.000 0.207 52 K C 2.039 178.691 176.600 0.086 0.000 1.049 52 K CA 1.682 57.995 56.287 0.043 0.000 0.931 52 K CB -0.484 32.055 32.500 0.065 0.000 0.714 52 K HN 0.538 nan 8.250 nan 0.000 0.440 53 Y N 1.520 121.828 120.300 0.014 0.000 2.207 53 Y HA -0.140 4.292 4.550 -0.198 0.000 0.287 53 Y C 1.291 177.179 175.900 -0.020 0.000 1.156 53 Y CA 1.297 59.427 58.100 0.050 0.000 1.182 53 Y CB 0.017 38.577 38.460 0.165 0.000 0.979 53 Y HN -0.053 nan 8.280 nan 0.000 0.521 54 L N 1.445 122.659 121.223 -0.015 0.000 2.737 54 L HA 0.044 4.266 4.340 -0.197 0.000 0.236 54 L C 0.134 176.942 176.870 -0.103 0.000 1.219 54 L CA 0.129 54.904 54.840 -0.108 0.000 1.021 54 L CB -0.345 41.657 42.059 -0.096 0.000 1.291 54 L HN 0.237 nan 8.230 nan 0.000 0.470 55 Q N -0.349 119.397 119.800 -0.091 0.000 2.502 55 Q HA -0.237 3.985 4.340 -0.197 0.000 0.273 55 Q C 1.106 177.071 176.000 -0.057 0.000 1.127 55 Q CA 0.952 56.712 55.803 -0.072 0.000 0.952 55 Q CB -2.245 26.445 28.738 -0.081 0.000 1.333 55 Q HN 0.804 nan 8.270 nan 0.000 0.494 56 G N -0.868 107.900 108.800 -0.053 0.000 2.175 56 G HA2 -0.328 3.514 3.960 -0.197 0.000 0.244 56 G HA3 -0.328 3.514 3.960 -0.197 0.000 0.244 56 G C 0.191 175.051 174.900 -0.066 0.000 0.982 56 G CA 0.357 45.424 45.100 -0.054 0.000 0.641 56 G HN 0.305 nan 8.290 nan 0.000 0.527 57 K N 0.988 121.342 120.400 -0.075 0.000 2.380 57 K HA 0.347 4.548 4.320 -0.197 0.000 0.267 57 K C 0.590 177.134 176.600 -0.093 0.000 0.990 57 K CA 0.529 56.767 56.287 -0.082 0.000 0.946 57 K CB 0.251 32.696 32.500 -0.091 0.000 0.937 57 K HN 0.142 nan 8.250 nan 0.000 0.491 58 T N 2.001 116.500 114.554 -0.091 0.000 2.834 58 T HA 0.158 4.389 4.350 -0.197 0.000 0.298 58 T C -0.193 174.439 174.700 -0.112 0.000 0.966 58 T CA -0.476 61.566 62.100 -0.097 0.000 1.141 58 T CB 0.548 69.370 68.868 -0.077 0.000 0.905 58 T HN 0.134 nan 8.240 nan 0.000 0.535 59 V N 2.889 122.728 119.914 -0.124 0.000 2.555 59 V HA 0.750 4.752 4.120 -0.197 0.000 0.302 59 V C 0.723 176.758 176.094 -0.099 0.000 1.038 59 V CA -0.742 61.482 62.300 -0.126 0.000 0.887 59 V CB 1.968 33.709 31.823 -0.138 0.000 0.991 59 V HN 1.024 nan 8.190 nan 0.000 0.434 60 G N 2.586 111.335 108.800 -0.085 0.000 2.471 60 G HA2 0.709 4.551 3.960 -0.197 0.000 0.332 60 G HA3 0.709 4.551 3.960 -0.197 0.000 0.332 60 G C -1.374 173.534 174.900 0.013 0.000 1.176 60 G CA -0.608 44.470 45.100 -0.037 0.000 0.949 60 G HN 0.597 nan 8.290 nan 0.000 0.488 61 V N 0.700 120.665 119.914 0.085 0.000 2.808 61 V HA 0.593 4.595 4.120 -0.197 0.000 0.308 61 V C -0.706 175.443 176.094 0.091 0.000 1.099 61 V CA -0.646 61.721 62.300 0.112 0.000 0.920 61 V CB 1.875 33.821 31.823 0.206 0.000 1.014 61 V HN 0.831 nan 8.190 nan 0.000 0.425 62 M N 5.826 125.467 119.600 0.067 0.000 2.321 62 M HA 0.665 5.027 4.480 -0.197 0.000 0.315 62 M C -1.565 174.778 176.300 0.072 0.000 1.052 62 M CA -0.423 54.923 55.300 0.076 0.000 0.936 62 M CB 1.605 34.247 32.600 0.070 0.000 1.639 62 M HN 0.421 nan 8.290 nan 0.000 0.433 63 I N 4.044 124.657 120.570 0.071 0.000 2.307 63 I HA 0.575 4.627 4.170 -0.197 0.000 0.289 63 I C -0.112 176.045 176.117 0.067 0.000 1.021 63 I CA 0.056 61.389 61.300 0.055 0.000 1.224 63 I CB 0.109 38.133 38.000 0.039 0.000 1.376 63 I HN 0.828 nan 8.210 nan 0.000 0.470 64 T N 3.820 118.412 114.554 0.064 0.000 2.770 64 T HA 0.592 4.824 4.350 -0.197 0.000 0.323 64 T C -0.537 174.201 174.700 0.063 0.000 1.683 64 T CA 0.104 62.246 62.100 0.070 0.000 1.024 64 T CB 1.419 70.338 68.868 0.086 0.000 1.557 64 T HN 0.522 nan 8.240 nan 0.000 0.494 65 A N 1.633 124.489 122.820 0.060 0.000 2.545 65 A HA 0.714 4.915 4.320 -0.197 0.000 0.263 65 A C 1.246 178.865 177.584 0.058 0.000 1.202 65 A CA 1.234 53.298 52.037 0.045 0.000 0.959 65 A CB -0.516 18.496 19.000 0.021 0.000 1.124 65 A HN 1.755 nan 8.150 nan 0.000 0.543 66 S N 0.123 115.882 115.700 0.097 0.000 4.157 66 S HA -0.360 3.992 4.470 -0.197 0.000 0.552 66 S C 1.402 176.102 174.600 0.167 0.000 1.867 66 S CA 2.111 60.403 58.200 0.153 0.000 4.248 66 S CB -1.470 61.872 63.200 0.238 0.000 0.222 66 S HN 1.384 nan 8.310 nan 0.000 0.457 67 H N 2.077 121.195 119.070 0.080 0.000 2.551 67 H HA 0.439 4.878 4.556 -0.194 0.000 0.271 67 H C 0.517 175.892 175.328 0.080 0.000 0.984 67 H CA 0.405 56.502 56.048 0.082 0.000 1.164 67 H CB -0.904 28.904 29.762 0.076 0.000 1.437 67 H HN 0.323 nan 8.280 nan 0.000 0.550 68 N N 3.998 122.462 118.700 -0.392 0.000 2.381 68 N HA 0.069 4.690 4.740 -0.197 0.000 0.241 68 N C -2.213 173.242 175.510 -0.092 0.000 1.279 68 N CA -0.979 51.896 53.050 -0.292 0.000 0.896 68 N CB 0.272 38.652 38.487 -0.179 0.000 1.118 68 N HN 0.262 nan 8.380 nan 0.000 0.438 69 P HA 0.067 nan 4.420 nan 0.000 0.270 69 P C -1.989 175.315 177.300 0.007 0.000 1.223 69 P CA -0.958 62.141 63.100 -0.002 0.000 0.785 69 P CB 0.228 31.930 31.700 0.003 0.000 0.923 70 P HA -0.237 nan 4.420 nan 0.000 0.218 70 P C 1.453 178.764 177.300 0.019 0.000 1.154 70 P CA 1.876 64.989 63.100 0.023 0.000 0.872 70 P CB -0.225 31.484 31.700 0.014 0.000 0.790 71 E N -0.948 119.260 120.200 0.012 0.000 2.418 71 E HA -0.064 4.167 4.350 -0.197 0.000 0.197 71 E C 0.127 176.738 176.600 0.019 0.000 1.026 71 E CA 0.869 57.277 56.400 0.015 0.000 0.862 71 E CB -0.684 29.023 29.700 0.011 0.000 0.799 71 E HN 0.266 nan 8.360 nan 0.000 0.518 72 D N 0.801 121.211 120.400 0.017 0.000 2.388 72 D HA 0.380 4.902 4.640 -0.197 0.000 0.254 72 D C -0.113 176.202 176.300 0.025 0.000 1.111 72 D CA -0.344 53.667 54.000 0.020 0.000 0.993 72 D CB 1.017 41.821 40.800 0.007 0.000 1.118 72 D HN -0.064 nan 8.370 nan 0.000 0.502 73 N N -1.585 117.132 118.700 0.030 0.000 3.116 73 N HA 0.615 5.236 4.740 -0.197 0.000 0.244 73 N C -1.201 174.332 175.510 0.039 0.000 1.485 73 N CA -0.493 52.577 53.050 0.034 0.000 0.884 73 N CB 2.007 40.513 38.487 0.031 0.000 1.415 73 N HN 0.504 nan 8.380 nan 0.000 0.524 74 G N -0.904 107.921 108.800 0.041 0.000 2.600 74 G HA2 0.577 4.419 3.960 -0.197 0.000 0.293 74 G HA3 0.577 4.419 3.960 -0.197 0.000 0.293 74 G C -1.934 172.996 174.900 0.050 0.000 1.408 74 G CA -0.208 44.921 45.100 0.049 0.000 0.782 74 G HN 0.640 nan 8.290 nan 0.000 0.482 75 V N -0.455 119.499 119.914 0.066 0.000 2.851 75 V HA 0.843 4.844 4.120 -0.197 0.000 0.307 75 V C -1.438 174.704 176.094 0.079 0.000 1.129 75 V CA -0.825 61.523 62.300 0.080 0.000 0.932 75 V CB 1.927 33.805 31.823 0.092 0.000 1.024 75 V HN 0.858 nan 8.190 nan 0.000 0.426 76 K N 4.415 124.869 120.400 0.090 0.000 2.426 76 K HA 0.784 4.985 4.320 -0.197 0.000 0.251 76 K C -1.574 175.121 176.600 0.159 0.000 0.941 76 K CA -0.813 55.547 56.287 0.121 0.000 0.808 76 K CB 2.721 35.258 32.500 0.060 0.000 1.265 76 K HN 0.496 nan 8.250 nan 0.000 0.432 77 V N 2.191 122.238 119.914 0.222 0.000 2.472 77 V HA 0.341 4.343 4.120 -0.197 0.000 0.290 77 V C -0.519 175.569 176.094 -0.010 0.000 1.037 77 V CA -0.849 61.502 62.300 0.085 0.000 0.908 77 V CB 1.705 33.554 31.823 0.045 0.000 0.985 77 V HN 0.447 nan 8.190 nan 0.000 0.454 78 V N 3.692 123.549 119.914 -0.096 0.000 2.384 78 V HA 0.376 4.378 4.120 -0.197 0.000 0.287 78 V C -0.133 175.866 176.094 -0.157 0.000 1.020 78 V CA -0.734 61.457 62.300 -0.180 0.000 0.850 78 V CB 1.647 33.241 31.823 -0.381 0.000 0.987 78 V HN 0.823 nan 8.190 nan 0.000 0.436 79 D N 5.749 126.061 120.400 -0.147 0.000 2.361 79 D HA 0.185 4.707 4.640 -0.197 0.000 0.239 79 D C -1.336 174.876 176.300 -0.146 0.000 1.200 79 D CA -1.583 52.321 54.000 -0.160 0.000 0.915 79 D CB 1.283 41.986 40.800 -0.162 0.000 1.170 79 D HN 0.233 nan 8.370 nan 0.000 0.444 80 P HA -0.172 nan 4.420 nan 0.000 0.220 80 P C 1.141 178.360 177.300 -0.135 0.000 1.155 80 P CA 1.303 64.324 63.100 -0.132 0.000 0.880 80 P CB 0.161 31.788 31.700 -0.121 0.000 0.790 81 L N -3.222 117.922 121.223 -0.132 0.000 2.599 81 L HA 0.197 4.418 4.340 -0.197 0.000 0.230 81 L C 1.564 178.338 176.870 -0.159 0.000 1.141 81 L CA 0.707 55.458 54.840 -0.148 0.000 0.877 81 L CB -0.870 41.115 42.059 -0.123 0.000 1.009 81 L HN 0.172 nan 8.230 nan 0.000 0.447 82 G N -0.264 108.464 108.800 -0.120 0.000 2.157 82 G HA2 -0.270 3.572 3.960 -0.197 0.000 0.239 82 G HA3 -0.270 3.572 3.960 -0.197 0.000 0.239 82 G C 0.328 175.276 174.900 0.081 0.000 0.982 82 G CA 0.260 45.339 45.100 -0.036 0.000 0.650 82 G HN 0.440 nan 8.290 nan 0.000 0.527 83 S N -1.134 114.546 115.700 -0.033 0.000 2.646 83 S HA 0.849 5.201 4.470 -0.197 0.000 0.276 83 S C 0.965 175.552 174.600 -0.022 0.000 1.222 83 S CA 0.514 58.685 58.200 -0.048 0.000 1.014 83 S CB 1.481 64.605 63.200 -0.127 0.000 0.991 83 S HN 1.873 nan 8.310 nan 0.000 0.533 84 M N 1.907 121.506 119.600 -0.002 0.000 2.250 84 M HA 0.484 4.846 4.480 -0.197 0.000 0.325 84 M C 0.144 176.417 176.300 -0.044 0.000 1.084 84 M CA -0.505 54.802 55.300 0.011 0.000 1.161 84 M CB -1.167 31.449 32.600 0.026 0.000 1.481 84 M HN 0.971 nan 8.290 nan 0.000 0.449 85 L N 2.118 123.318 121.223 -0.038 0.000 2.628 85 L HA 0.070 4.292 4.340 -0.197 0.000 0.292 85 L C 0.903 177.713 176.870 -0.099 0.000 1.250 85 L CA 0.654 55.432 54.840 -0.103 0.000 0.892 85 L CB 0.082 42.062 42.059 -0.132 0.000 1.138 85 L HN 0.925 nan 8.230 nan 0.000 0.502 86 E N 2.435 122.553 120.200 -0.136 0.000 2.480 86 E HA -0.069 4.163 4.350 -0.197 0.000 0.258 86 E C 1.150 177.725 176.600 -0.042 0.000 0.984 86 E CA 0.524 56.873 56.400 -0.084 0.000 0.930 86 E CB 0.678 30.326 29.700 -0.087 0.000 0.936 86 E HN 0.859 nan 8.360 nan 0.000 0.466 87 S N 2.537 118.207 115.700 -0.049 0.000 2.392 87 S HA -0.300 4.052 4.470 -0.197 0.000 0.232 87 S C 1.880 176.428 174.600 -0.087 0.000 1.041 87 S CA 1.663 59.828 58.200 -0.058 0.000 1.026 87 S CB -0.560 62.604 63.200 -0.060 0.000 0.845 87 S HN 0.620 nan 8.310 nan 0.000 0.465 88 S N -0.335 115.325 115.700 -0.066 0.000 2.442 88 S HA -0.046 4.306 4.470 -0.197 0.000 0.236 88 S C 1.224 175.555 174.600 -0.448 0.000 1.007 88 S CA 0.652 58.745 58.200 -0.180 0.000 0.965 88 S CB -0.877 62.276 63.200 -0.078 0.000 0.773 88 S HN 0.748 nan 8.310 nan 0.000 0.504 89 W N 2.312 123.315 121.300 -0.495 0.000 3.139 89 W HA 0.371 4.913 4.660 -0.197 0.000 0.260 89 W C 2.010 178.224 176.519 -0.509 0.000 1.312 89 W CA -0.440 56.568 57.345 -0.562 0.000 1.606 89 W CB -0.154 29.144 29.460 -0.270 0.000 1.118 89 W HN 0.447 nan 8.180 nan 0.000 0.675 90 E N 0.441 120.470 120.200 -0.284 0.000 2.150 90 E HA -0.229 4.003 4.350 -0.197 0.000 0.193 90 E C 1.932 178.398 176.600 -0.224 0.000 0.985 90 E CA 1.056 57.246 56.400 -0.351 0.000 0.814 90 E CB -0.140 29.494 29.700 -0.110 0.000 0.752 90 E HN 0.272 nan 8.360 nan 0.000 0.466 91 K N 0.814 121.043 120.400 -0.285 0.000 2.057 91 K HA -0.153 4.048 4.320 -0.197 0.000 0.206 91 K C 1.819 178.367 176.600 -0.087 0.000 1.050 91 K CA 1.174 57.341 56.287 -0.201 0.000 0.935 91 K CB -0.101 32.218 32.500 -0.301 0.000 0.715 91 K HN 0.227 nan 8.250 nan 0.000 0.439 92 Y N 0.252 120.442 120.300 -0.183 0.000 2.163 92 Y HA -0.183 4.249 4.550 -0.197 0.000 0.288 92 Y C 2.550 178.398 175.900 -0.087 0.000 1.136 92 Y CA 0.260 58.227 58.100 -0.222 0.000 1.147 92 Y CB -0.189 37.977 38.460 -0.489 0.000 0.987 92 Y HN 0.225 nan 8.280 nan 0.000 0.509 93 A N 0.112 122.982 122.820 0.083 0.000 1.933 93 A HA -0.197 4.005 4.320 -0.197 0.000 0.218 93 A C 2.192 179.984 177.584 0.347 0.000 1.175 93 A CA 2.225 54.354 52.037 0.153 0.000 0.628 93 A CB -1.203 17.783 19.000 -0.024 0.000 0.814 93 A HN 0.401 nan 8.150 nan 0.000 0.444 94 T N 0.228 114.967 114.554 0.308 0.000 2.833 94 T HA -0.110 4.122 4.350 -0.197 0.000 0.269 94 T C 1.380 176.257 174.700 0.296 0.000 1.054 94 T CA 1.458 63.805 62.100 0.411 0.000 1.135 94 T CB -0.336 68.685 68.868 0.255 0.000 0.869 94 T HN 0.488 nan 8.240 nan 0.000 0.466 95 D N 1.052 121.569 120.400 0.195 0.000 2.183 95 D HA 0.049 4.570 4.640 -0.197 0.000 0.203 95 D C 2.155 178.540 176.300 0.141 0.000 0.969 95 D CA 0.618 54.707 54.000 0.149 0.000 0.842 95 D CB -0.146 40.716 40.800 0.103 0.000 0.957 95 D HN 0.342 nan 8.370 nan 0.000 0.484 96 L N 0.772 122.067 121.223 0.120 0.000 2.056 96 L HA -0.070 4.152 4.340 -0.197 0.000 0.207 96 L C 2.602 179.525 176.870 0.090 0.000 1.078 96 L CA 0.951 55.834 54.840 0.072 0.000 0.749 96 L CB -0.490 41.567 42.059 -0.003 0.000 0.901 96 L HN -0.041 nan 8.230 nan 0.000 0.433 97 A N 0.174 123.043 122.820 0.082 0.000 1.933 97 A HA -0.164 4.037 4.320 -0.197 0.000 0.218 97 A C 1.860 179.680 177.584 0.394 0.000 1.175 97 A CA 1.564 53.616 52.037 0.025 0.000 0.628 97 A CB -0.432 18.427 19.000 -0.235 0.000 0.814 97 A HN 0.437 nan 8.150 nan 0.000 0.444 98 N N 0.054 118.970 118.700 0.361 0.000 2.398 98 N HA 0.210 4.832 4.740 -0.197 0.000 0.188 98 N C 0.416 176.071 175.510 0.241 0.000 1.122 98 N CA 0.713 53.959 53.050 0.327 0.000 0.866 98 N CB -0.045 38.582 38.487 0.233 0.000 0.970 98 N HN 0.481 nan 8.380 nan 0.000 0.462 99 A N 0.297 123.274 122.820 0.262 0.000 2.304 99 A HA 0.484 4.686 4.320 -0.197 0.000 0.271 99 A C 0.262 177.966 177.584 0.199 0.000 1.091 99 A CA -0.237 51.920 52.037 0.201 0.000 0.812 99 A CB 0.563 19.677 19.000 0.189 0.000 1.056 99 A HN 0.090 nan 8.150 nan 0.000 0.489 100 S N 2.619 118.381 115.700 0.104 0.000 2.457 100 S HA 0.400 4.752 4.470 -0.197 0.000 0.289 100 S C -1.647 172.977 174.600 0.041 0.000 1.163 100 S CA -0.940 57.271 58.200 0.018 0.000 1.078 100 S CB 1.241 64.442 63.200 0.002 0.000 0.987 100 S HN 0.669 nan 8.310 nan 0.000 0.482 101 P HA -0.014 nan 4.420 nan 0.000 0.220 101 P C -0.016 177.309 177.300 0.043 0.000 1.148 101 P CA 0.656 63.801 63.100 0.076 0.000 0.803 101 P CB 0.275 31.999 31.700 0.040 0.000 0.782 102 S N -0.433 115.265 115.700 -0.004 0.000 2.661 102 S HA 0.575 4.926 4.470 -0.197 0.000 0.285 102 S C -2.444 172.154 174.600 -0.004 0.000 1.138 102 S CA -0.931 57.269 58.200 -0.000 0.000 0.855 102 S CB 1.479 64.670 63.200 -0.014 0.000 1.136 102 S HN 0.070 nan 8.310 nan 0.000 0.484 113 S N 0.595 116.324 115.700 0.048 0.000 2.549 113 S HA 0.086 4.438 4.470 -0.197 0.000 0.286 113 S C 1.491 176.140 174.600 0.080 0.000 1.314 113 S CA -0.505 57.732 58.200 0.062 0.000 1.062 113 S CB 0.370 63.600 63.200 0.050 0.000 0.865 113 S HN 0.487 nan 8.310 nan 0.000 0.498 114 L N 5.845 127.140 121.223 0.120 0.000 2.013 114 L HA -0.087 4.135 4.340 -0.197 0.000 0.212 114 L C 2.314 179.240 176.870 0.092 0.000 1.073 114 L CA 1.859 56.784 54.840 0.141 0.000 0.753 114 L CB -0.813 41.387 42.059 0.235 0.000 0.890 114 L HN 0.594 nan 8.230 nan 0.000 0.432 115 V N -0.457 119.511 119.914 0.091 0.000 2.469 115 V HA -0.230 3.772 4.120 -0.197 0.000 0.251 115 V C 2.482 178.599 176.094 0.038 0.000 1.064 115 V CA 1.979 64.319 62.300 0.066 0.000 1.066 115 V CB -0.410 31.454 31.823 0.068 0.000 0.667 115 V HN 0.581 nan 8.190 nan 0.000 0.461 116 E N -0.279 119.942 120.200 0.035 0.000 2.086 116 E HA -0.058 4.174 4.350 -0.197 0.000 0.190 116 E C 2.252 178.853 176.600 0.002 0.000 0.975 116 E CA 1.293 57.703 56.400 0.017 0.000 0.813 116 E CB -0.483 29.228 29.700 0.019 0.000 0.768 116 E HN 0.538 nan 8.360 nan 0.000 0.457 117 V N 1.755 121.676 119.914 0.011 0.000 2.407 117 V HA -0.232 3.769 4.120 -0.197 0.000 0.248 117 V C 2.384 178.453 176.094 -0.042 0.000 1.055 117 V CA 1.349 63.644 62.300 -0.009 0.000 1.049 117 V CB -0.450 31.384 31.823 0.019 0.000 0.662 117 V HN 0.184 nan 8.190 nan 0.000 0.455 118 I N -0.496 120.060 120.570 -0.024 0.000 2.202 118 I HA -0.228 3.824 4.170 -0.197 0.000 0.242 118 I C 2.552 178.639 176.117 -0.050 0.000 1.091 118 I CA 1.569 62.843 61.300 -0.042 0.000 1.368 118 I CB -0.415 37.577 38.000 -0.014 0.000 1.058 118 I HN 0.240 nan 8.210 nan 0.000 0.410 119 K N 0.590 120.974 120.400 -0.027 0.000 2.147 119 K HA -0.155 4.047 4.320 -0.197 0.000 0.205 119 K C 1.846 178.418 176.600 -0.048 0.000 1.049 119 K CA 1.229 57.501 56.287 -0.026 0.000 0.936 119 K CB -0.289 32.206 32.500 -0.008 0.000 0.722 119 K HN 0.343 nan 8.250 nan 0.000 0.446 120 N N 1.329 119.993 118.700 -0.061 0.000 2.084 120 N HA -0.125 4.497 4.740 -0.197 0.000 0.190 120 N C 1.954 177.381 175.510 -0.140 0.000 1.030 120 N CA 0.991 53.992 53.050 -0.083 0.000 0.849 120 N CB -0.380 38.060 38.487 -0.078 0.000 1.012 120 N HN 0.114 nan 8.380 nan 0.000 0.423 121 L N 0.702 121.807 121.223 -0.196 0.000 2.012 121 L HA -0.169 4.053 4.340 -0.197 0.000 0.210 121 L C 2.291 179.020 176.870 -0.234 0.000 1.073 121 L CA 0.959 55.601 54.840 -0.330 0.000 0.748 121 L CB -0.489 41.332 42.059 -0.396 0.000 0.891 121 L HN -0.020 nan 8.230 nan 0.000 0.431 122 V N -1.001 118.836 119.914 -0.129 0.000 2.287 122 V HA -0.349 3.652 4.120 -0.197 0.000 0.248 122 V C 2.684 178.754 176.094 -0.039 0.000 1.053 122 V CA 2.160 64.427 62.300 -0.054 0.000 1.027 122 V CB -0.513 31.297 31.823 -0.022 0.000 0.646 122 V HN 0.511 nan 8.190 nan 0.000 0.447 123 S N -0.363 115.306 115.700 -0.051 0.000 2.345 123 S HA -0.223 4.129 4.470 -0.197 0.000 0.220 123 S C 1.794 176.369 174.600 -0.042 0.000 1.031 123 S CA 1.823 60.002 58.200 -0.035 0.000 0.996 123 S CB -0.480 62.699 63.200 -0.034 0.000 0.882 123 S HN 0.651 nan 8.310 nan 0.000 0.445 124 D N 1.246 121.596 120.400 -0.084 0.000 2.123 124 D HA -0.045 4.477 4.640 -0.197 0.000 0.196 124 D C 1.704 177.964 176.300 -0.066 0.000 0.992 124 D CA 1.083 55.030 54.000 -0.089 0.000 0.833 124 D CB -0.302 40.408 40.800 -0.150 0.000 0.954 124 D HN 0.427 nan 8.370 nan 0.000 0.455 125 L N -0.097 121.074 121.223 -0.087 0.000 2.592 125 L HA 0.106 4.328 4.340 -0.197 0.000 0.227 125 L C 0.243 177.224 176.870 0.184 0.000 1.127 125 L CA -0.042 54.821 54.840 0.037 0.000 0.884 125 L CB 0.029 42.017 42.059 -0.119 0.000 1.065 125 L HN -0.137 nan 8.230 nan 0.000 0.457 126 K N 0.910 121.363 120.400 0.088 0.000 3.125 126 K HA -0.147 4.055 4.320 -0.197 0.000 0.268 126 K C -0.211 176.459 176.600 0.118 0.000 1.078 126 K CA 0.626 56.963 56.287 0.083 0.000 0.775 126 K CB -2.046 30.496 32.500 0.071 0.000 1.253 126 K HN 0.336 nan 8.250 nan 0.000 0.486 127 I N 1.365 122.017 120.570 0.137 0.000 2.471 127 I HA -0.007 4.045 4.170 -0.197 0.000 0.286 127 I C 0.938 177.104 176.117 0.082 0.000 1.079 127 I CA -0.192 61.205 61.300 0.161 0.000 1.398 127 I CB 0.469 38.574 38.000 0.174 0.000 1.403 127 I HN 0.005 nan 8.210 nan 0.000 0.530 128 D N 7.387 127.824 120.400 0.062 0.000 2.422 128 D HA 0.137 4.658 4.640 -0.197 0.000 0.227 128 D C 0.995 177.314 176.300 0.033 0.000 1.190 128 D CA -0.097 53.923 54.000 0.034 0.000 0.905 128 D CB 0.807 41.616 40.800 0.015 0.000 1.034 128 D HN 0.445 nan 8.370 nan 0.000 0.507 129 L N 2.513 123.755 121.223 0.032 0.000 2.349 129 L HA -0.175 4.047 4.340 -0.197 0.000 0.220 129 L C 2.189 179.072 176.870 0.022 0.000 1.130 129 L CA 1.053 55.911 54.840 0.029 0.000 0.791 129 L CB -0.395 41.681 42.059 0.028 0.000 0.918 129 L HN 0.379 nan 8.230 nan 0.000 0.444 130 S N -0.782 114.928 115.700 0.017 0.000 2.527 130 S HA 0.060 4.411 4.470 -0.197 0.000 0.222 130 S C 0.881 175.484 174.600 0.006 0.000 0.985 130 S CA -0.205 58.002 58.200 0.012 0.000 0.921 130 S CB -0.338 62.867 63.200 0.009 0.000 0.772 130 S HN 0.258 nan 8.310 nan 0.000 0.529 131 I N 3.415 123.988 120.570 0.005 0.000 2.436 131 I HA 0.237 4.288 4.170 -0.197 0.000 0.289 131 I C -2.471 173.642 176.117 -0.006 0.000 1.083 131 I CA -2.423 58.874 61.300 -0.004 0.000 1.372 131 I CB 0.700 38.696 38.000 -0.007 0.000 1.408 131 I HN -0.001 nan 8.210 nan 0.000 0.516 132 P HA -0.027 nan 4.420 nan 0.000 0.260 132 P C -0.585 176.698 177.300 -0.028 0.000 1.185 132 P CA 0.101 63.191 63.100 -0.016 0.000 0.763 132 P CB 0.497 32.185 31.700 -0.019 0.000 0.776 133 A N 4.382 127.182 122.820 -0.032 0.000 2.327 133 A HA 0.418 4.620 4.320 -0.197 0.000 0.283 133 A C 0.047 177.579 177.584 -0.085 0.000 1.127 133 A CA -0.320 51.683 52.037 -0.057 0.000 0.810 133 A CB 0.274 19.239 19.000 -0.057 0.000 1.066 133 A HN 0.483 nan 8.150 nan 0.000 0.492 134 N N 0.936 119.570 118.700 -0.109 0.000 2.461 134 N HA 0.499 5.121 4.740 -0.197 0.000 0.284 134 N C -1.103 174.302 175.510 -0.175 0.000 1.049 134 N CA -0.167 52.809 53.050 -0.123 0.000 0.889 134 N CB 2.032 40.467 38.487 -0.087 0.000 1.365 134 N HN 0.630 nan 8.380 nan 0.000 0.499 135 V N -0.799 118.961 119.914 -0.257 0.000 3.040 135 V HA 0.869 4.870 4.120 -0.197 0.000 0.312 135 V C -0.099 175.861 176.094 -0.223 0.000 1.115 135 V CA -0.931 61.156 62.300 -0.355 0.000 0.998 135 V CB 1.725 33.047 31.823 -0.834 0.000 1.042 135 V HN 0.279 nan 8.190 nan 0.000 0.433 136 V N 0.907 120.774 119.914 -0.078 0.000 2.925 136 V HA 0.841 4.843 4.120 -0.197 0.000 0.311 136 V C -0.719 175.514 176.094 0.232 0.000 1.104 136 V CA -0.606 61.772 62.300 0.131 0.000 0.954 136 V CB 1.656 33.594 31.823 0.193 0.000 1.022 136 V HN 1.211 nan 8.190 nan 0.000 0.427 137 I N 2.197 122.961 120.570 0.323 0.000 2.828 137 I HA 0.976 5.028 4.170 -0.197 0.000 0.302 137 I C -0.306 175.937 176.117 0.209 0.000 1.101 137 I CA -0.535 60.937 61.300 0.285 0.000 1.031 137 I CB 2.175 40.372 38.000 0.327 0.000 1.231 137 I HN 1.271 nan 8.210 nan 0.000 0.427 138 A N 5.487 128.400 122.820 0.155 0.000 2.602 138 A HA 0.930 5.132 4.320 -0.197 0.000 0.290 138 A C -1.516 176.139 177.584 0.119 0.000 1.114 138 A CA -0.743 51.371 52.037 0.129 0.000 0.683 138 A CB 1.920 21.050 19.000 0.218 0.000 1.281 138 A HN 0.817 nan 8.150 nan 0.000 0.416 139 R N -0.130 120.443 120.500 0.122 0.000 2.734 139 R HA 0.656 4.878 4.340 -0.197 0.000 0.271 139 R C -1.497 174.873 176.300 0.116 0.000 1.021 139 R CA -0.558 55.604 56.100 0.103 0.000 0.893 139 R CB 1.069 31.413 30.300 0.074 0.000 1.244 139 R HN 0.705 nan 8.270 nan 0.000 0.464 140 D N 0.258 120.718 120.400 0.100 0.000 2.511 140 D HA 0.094 4.615 4.640 -0.197 0.000 0.276 140 D C 0.660 177.024 176.300 0.107 0.000 1.220 140 D CA -0.397 53.663 54.000 0.101 0.000 1.077 140 D CB 0.590 41.447 40.800 0.095 0.000 1.126 140 D HN 0.567 nan 8.370 nan 0.000 0.583 141 S N -2.083 113.691 115.700 0.123 0.000 2.603 141 S HA 0.046 4.398 4.470 -0.197 0.000 0.220 141 S C 0.759 175.441 174.600 0.137 0.000 0.967 141 S CA -0.478 57.822 58.200 0.166 0.000 0.920 141 S CB -0.522 62.831 63.200 0.255 0.000 0.773 141 S HN 0.355 nan 8.310 nan 0.000 0.529 142 R N 1.919 122.482 120.500 0.104 0.000 2.697 142 R HA 0.042 4.264 4.340 -0.197 0.000 0.265 142 R C 1.617 177.959 176.300 0.070 0.000 1.009 142 R CA 0.170 56.318 56.100 0.080 0.000 1.099 142 R CB 0.298 30.636 30.300 0.064 0.000 0.965 142 R HN 0.284 nan 8.270 nan 0.000 0.428 143 E N 1.573 121.806 120.200 0.055 0.000 2.118 143 E HA -0.201 4.031 4.350 -0.197 0.000 0.195 143 E C 1.154 177.777 176.600 0.039 0.000 0.992 143 E CA 2.204 58.630 56.400 0.043 0.000 0.804 143 E CB 0.088 29.806 29.700 0.030 0.000 0.741 143 E HN 0.666 nan 8.360 nan 0.000 0.458 144 S N -0.807 114.914 115.700 0.036 0.000 2.593 144 S HA 0.101 4.452 4.470 -0.197 0.000 0.217 144 S C 1.989 176.607 174.600 0.031 0.000 0.966 144 S CA 0.485 58.703 58.200 0.030 0.000 0.914 144 S CB 0.245 63.460 63.200 0.026 0.000 0.776 144 S HN 0.043 nan 8.310 nan 0.000 0.523 145 S N 3.488 119.213 115.700 0.041 0.000 2.368 145 S HA 0.027 4.378 4.470 -0.197 0.000 0.225 145 S C -0.735 173.885 174.600 0.034 0.000 1.030 145 S CA 1.356 59.581 58.200 0.041 0.000 0.999 145 S CB -1.281 61.954 63.200 0.059 0.000 0.844 145 S HN 0.482 nan 8.310 nan 0.000 0.459 146 P HA -0.040 nan 4.420 nan 0.000 0.215 146 P C 1.372 178.684 177.300 0.021 0.000 1.153 146 P CA 1.439 64.559 63.100 0.034 0.000 0.853 146 P CB -0.068 31.656 31.700 0.041 0.000 0.788 147 A N -0.987 121.846 122.820 0.022 0.000 1.929 147 A HA -0.082 4.120 4.320 -0.197 0.000 0.216 147 A C 2.148 179.738 177.584 0.009 0.000 1.176 147 A CA 1.110 53.160 52.037 0.021 0.000 0.628 147 A CB -1.532 17.483 19.000 0.025 0.000 0.816 147 A HN 0.104 nan 8.150 nan 0.000 0.444 148 L N -0.593 120.630 121.223 -0.001 0.000 2.217 148 L HA -0.101 4.121 4.340 -0.197 0.000 0.211 148 L C 2.832 179.663 176.870 -0.065 0.000 1.107 148 L CA 1.199 56.023 54.840 -0.027 0.000 0.783 148 L CB -0.217 41.831 42.059 -0.018 0.000 0.919 148 L HN 0.507 nan 8.230 nan 0.000 0.442 149 S N -0.092 115.580 115.700 -0.047 0.000 2.371 149 S HA -0.150 4.202 4.470 -0.197 0.000 0.224 149 S C 2.057 176.580 174.600 -0.129 0.000 1.029 149 S CA 1.049 59.203 58.200 -0.077 0.000 0.978 149 S CB -0.021 63.166 63.200 -0.022 0.000 0.833 149 S HN 0.287 nan 8.310 nan 0.000 0.466 150 M N 0.979 120.536 119.600 -0.072 0.000 2.117 150 M HA -0.032 4.329 4.480 -0.197 0.000 0.262 150 M C 2.503 178.744 176.300 -0.097 0.000 1.065 150 M CA 1.418 56.676 55.300 -0.070 0.000 1.114 150 M CB -0.598 32.004 32.600 0.003 0.000 1.361 150 M HN 0.496 nan 8.290 nan 0.000 0.408 151 A N 0.218 122.999 122.820 -0.065 0.000 1.883 151 A HA -0.163 4.038 4.320 -0.197 0.000 0.217 151 A C 2.193 179.603 177.584 -0.291 0.000 1.186 151 A CA 2.347 54.305 52.037 -0.131 0.000 0.624 151 A CB -1.239 17.695 19.000 -0.111 0.000 0.822 151 A HN 0.468 nan 8.150 nan 0.000 0.444 152 T N 0.366 114.710 114.554 -0.349 0.000 2.788 152 T HA -0.098 4.134 4.350 -0.197 0.000 0.268 152 T C 1.754 175.892 174.700 -0.936 0.000 1.044 152 T CA 1.512 63.268 62.100 -0.573 0.000 1.139 152 T CB -0.422 68.121 68.868 -0.543 0.000 0.867 152 T HN 0.439 nan 8.240 nan 0.000 0.454 153 I N 1.230 121.325 120.570 -0.791 0.000 2.394 153 I HA -0.145 3.907 4.170 -0.197 0.000 0.251 153 I C 2.157 177.925 176.117 -0.582 0.000 1.136 153 I CA 1.032 61.830 61.300 -0.836 0.000 1.425 153 I CB -0.355 37.276 38.000 -0.614 0.000 1.079 153 I HN 0.112 nan 8.210 nan 0.000 0.425 154 D N 1.017 121.178 120.400 -0.397 0.000 2.178 154 D HA -0.120 4.401 4.640 -0.197 0.000 0.201 154 D C 2.177 178.242 176.300 -0.393 0.000 0.980 154 D CA 1.404 55.156 54.000 -0.413 0.000 0.842 154 D CB -0.392 40.480 40.800 0.120 0.000 0.948 154 D HN 0.388 nan 8.370 nan 0.000 0.472 155 G N -0.018 108.544 108.800 -0.397 0.000 2.414 155 G HA2 -0.218 3.624 3.960 -0.197 0.000 0.215 155 G HA3 -0.218 3.624 3.960 -0.197 0.000 0.215 155 G C 1.628 176.323 174.900 -0.342 0.000 1.188 155 G CA 0.137 44.829 45.100 -0.680 0.000 0.783 155 G HN 0.269 nan 8.290 nan 0.000 0.537 156 F N 0.906 120.640 119.950 -0.360 0.000 2.043 156 F HA -0.224 4.184 4.527 -0.198 0.000 0.297 156 F C 3.144 178.807 175.800 -0.230 0.000 1.118 156 F CA 1.365 59.208 58.000 -0.262 0.000 1.202 156 F CB -0.229 38.605 39.000 -0.278 0.000 0.965 156 F HN 0.171 nan 8.300 nan 0.000 0.482 157 Q N -0.347 119.386 119.800 -0.113 0.000 2.500 157 Q HA -0.099 4.123 4.340 -0.197 0.000 0.213 157 Q C 1.801 177.755 176.000 -0.077 0.000 0.974 157 Q CA 0.798 56.514 55.803 -0.144 0.000 0.918 157 Q CB -0.159 28.395 28.738 -0.307 0.000 0.980 157 Q HN 0.253 nan 8.270 nan 0.000 0.505 158 S N -0.127 115.506 115.700 -0.110 0.000 2.603 158 S HA 0.049 4.401 4.470 -0.197 0.000 0.220 158 S C 0.350 174.993 174.600 0.071 0.000 0.967 158 S CA 0.057 58.311 58.200 0.091 0.000 0.920 158 S CB 0.458 63.700 63.200 0.069 0.000 0.773 158 S HN 0.018 nan 8.310 nan 0.000 0.529 159 V N 4.622 124.556 119.914 0.033 0.000 2.357 159 V HA 0.325 4.327 4.120 -0.197 0.000 0.284 159 V C -2.320 173.805 176.094 0.052 0.000 1.018 159 V CA -2.442 59.879 62.300 0.035 0.000 0.841 159 V CB 1.387 33.218 31.823 0.014 0.000 0.991 159 V HN 0.087 nan 8.190 nan 0.000 0.437 160 P HA -0.044 nan 4.420 nan 0.000 0.264 160 P C -0.113 177.212 177.300 0.042 0.000 1.179 160 P CA 0.395 63.529 63.100 0.057 0.000 0.763 160 P CB 0.051 31.781 31.700 0.050 0.000 0.806 161 N N -1.021 117.705 118.700 0.044 0.000 2.681 161 N HA -0.117 4.505 4.740 -0.197 0.000 0.259 161 N C -0.952 174.569 175.510 0.019 0.000 1.066 161 N CA 0.699 53.767 53.050 0.030 0.000 0.717 161 N CB -1.690 36.809 38.487 0.020 0.000 0.885 161 N HN 0.439 nan 8.380 nan 0.000 0.547 162 T N 0.723 115.294 114.554 0.030 0.000 2.841 162 T HA 0.388 4.620 4.350 -0.197 0.000 0.285 162 T C -0.211 174.510 174.700 0.036 0.000 0.991 162 T CA -0.703 61.402 62.100 0.009 0.000 0.966 162 T CB 2.058 70.931 68.868 0.008 0.000 0.962 162 T HN 0.245 nan 8.240 nan 0.000 0.438 163 K N 3.265 123.659 120.400 -0.010 0.000 2.274 163 K HA 0.556 4.758 4.320 -0.197 0.000 0.262 163 K C -1.244 175.336 176.600 -0.033 0.000 0.961 163 K CA -0.769 55.510 56.287 -0.012 0.000 0.833 163 K CB 0.948 33.415 32.500 -0.055 0.000 1.102 163 K HN 0.701 nan 8.250 nan 0.000 0.436 164 Y N 0.794 121.020 120.300 -0.124 0.000 2.598 164 Y HA 0.608 5.040 4.550 -0.198 0.000 0.340 164 Y C -1.152 174.700 175.900 -0.080 0.000 1.038 164 Y CA -1.141 56.859 58.100 -0.166 0.000 1.100 164 Y CB 1.528 39.921 38.460 -0.111 0.000 1.281 164 Y HN 0.501 nan 8.280 nan 0.000 0.488 165 Q N 1.644 121.409 119.800 -0.057 0.000 2.347 165 Q HA 0.364 4.586 4.340 -0.197 0.000 0.271 165 Q C -2.359 173.658 176.000 0.028 0.000 1.064 165 Q CA -0.549 55.153 55.803 -0.169 0.000 0.800 165 Q CB 2.032 30.707 28.738 -0.105 0.000 1.304 165 Q HN 0.777 nan 8.270 nan 0.000 0.438 166 D N 3.108 123.431 120.400 -0.127 0.000 2.425 166 D HA 0.268 4.790 4.640 -0.197 0.000 0.240 166 D C -0.647 175.460 176.300 -0.322 0.000 1.080 166 D CA -0.339 53.648 54.000 -0.023 0.000 0.836 166 D CB 0.506 41.372 40.800 0.111 0.000 1.125 166 D HN 0.590 nan 8.370 nan 0.000 0.525 167 F N 2.225 122.039 119.950 -0.227 0.000 2.765 167 F HA 0.292 4.702 4.527 -0.195 0.000 0.302 167 F C 1.951 177.455 175.800 -0.493 0.000 1.111 167 F CA 0.589 58.271 58.000 -0.530 0.000 1.359 167 F CB 0.147 38.472 39.000 -1.125 0.000 1.097 167 F HN 0.642 nan 8.300 nan 0.000 0.577 168 G N 1.002 109.726 108.800 -0.126 0.000 2.566 168 G HA2 -0.343 3.499 3.960 -0.197 0.000 0.280 168 G HA3 -0.343 3.499 3.960 -0.197 0.000 0.280 168 G C -0.064 174.838 174.900 0.003 0.000 1.225 168 G CA -0.443 44.630 45.100 -0.044 0.000 0.966 168 G HN 0.111 nan 8.290 nan 0.000 0.560 169 L N 0.512 121.773 121.223 0.063 0.000 2.615 169 L HA 0.470 4.692 4.340 -0.197 0.000 0.271 169 L C 0.174 177.201 176.870 0.262 0.000 1.183 169 L CA 0.442 55.357 54.840 0.125 0.000 0.933 169 L CB -0.345 41.772 42.059 0.096 0.000 1.199 169 L HN 0.430 nan 8.230 nan 0.000 0.487 170 F N 0.812 120.766 119.950 0.007 0.000 2.641 170 F HA 0.245 4.656 4.527 -0.194 0.000 0.308 170 F C 0.393 176.159 175.800 -0.056 0.000 1.105 170 F CA -1.137 56.838 58.000 -0.041 0.000 0.964 170 F CB 2.213 41.197 39.000 -0.028 0.000 1.294 170 F HN 0.422 nan 8.300 nan 0.000 0.442 171 T N -0.930 113.557 114.554 -0.111 0.000 2.882 171 T HA 0.143 4.375 4.350 -0.197 0.000 0.287 171 T C 0.930 175.569 174.700 -0.102 0.000 1.014 171 T CA -0.311 61.721 62.100 -0.113 0.000 1.049 171 T CB 1.569 70.315 68.868 -0.203 0.000 1.001 171 T HN 0.622 nan 8.240 nan 0.000 0.525 172 T N 2.766 117.311 114.554 -0.015 0.000 2.699 172 T HA -0.035 4.197 4.350 -0.197 0.000 0.268 172 T C -0.865 173.878 174.700 0.071 0.000 1.036 172 T CA 1.687 63.829 62.100 0.071 0.000 1.147 172 T CB -1.289 67.642 68.868 0.105 0.000 0.862 172 T HN 0.590 nan 8.240 nan 0.000 0.446 173 P HA 0.015 nan 4.420 nan 0.000 0.219 173 P C 1.332 178.473 177.300 -0.266 0.000 1.150 173 P CA 0.882 63.912 63.100 -0.116 0.000 0.814 173 P CB -0.002 31.620 31.700 -0.130 0.000 0.787 174 E N -0.654 119.157 120.200 -0.648 0.000 2.150 174 E HA -0.128 4.103 4.350 -0.197 0.000 0.193 174 E C 1.795 178.051 176.600 -0.573 0.000 0.985 174 E CA 0.560 56.254 56.400 -1.176 0.000 0.814 174 E CB -0.537 27.845 29.700 -2.196 0.000 0.752 174 E HN 0.163 nan 8.360 nan 0.000 0.466 175 L N 0.850 121.982 121.223 -0.151 0.000 2.109 175 L HA -0.143 4.079 4.340 -0.197 0.000 0.207 175 L C 2.011 178.877 176.870 -0.007 0.000 1.086 175 L CA 1.822 56.717 54.840 0.091 0.000 0.760 175 L CB -0.623 41.522 42.059 0.142 0.000 0.910 175 L HN 0.286 nan 8.230 nan 0.000 0.437 176 H N -1.729 117.310 119.070 -0.050 0.000 2.423 176 H HA -0.221 4.219 4.556 -0.194 0.000 0.297 176 H C 2.022 177.318 175.328 -0.053 0.000 1.075 176 H CA 1.960 57.978 56.048 -0.048 0.000 1.342 176 H CB -0.007 29.733 29.762 -0.037 0.000 1.395 176 H HN 0.413 nan 8.280 nan 0.000 0.530 177 Y N 2.000 122.291 120.300 -0.015 0.000 2.133 177 Y HA -0.236 4.196 4.550 -0.197 0.000 0.287 177 Y C 2.642 178.519 175.900 -0.039 0.000 1.134 177 Y CA 1.747 59.848 58.100 0.001 0.000 1.133 177 Y CB -0.401 38.035 38.460 -0.040 0.000 0.987 177 Y HN 0.003 nan 8.280 nan 0.000 0.502 178 V N -3.034 116.808 119.914 -0.121 0.000 2.515 178 V HA -0.181 3.821 4.120 -0.197 0.000 0.250 178 V C 1.956 177.924 176.094 -0.210 0.000 1.058 178 V CA 2.253 64.402 62.300 -0.252 0.000 1.064 178 V CB -1.507 30.007 31.823 -0.515 0.000 0.675 178 V HN 0.446 nan 8.190 nan 0.000 0.461 179 T N 0.546 115.003 114.554 -0.161 0.000 2.746 179 T HA -0.187 4.045 4.350 -0.197 0.000 0.267 179 T C 1.995 176.598 174.700 -0.161 0.000 1.039 179 T CA 2.317 64.336 62.100 -0.135 0.000 1.142 179 T CB -0.315 68.470 68.868 -0.139 0.000 0.866 179 T HN 0.611 nan 8.240 nan 0.000 0.444 180 R N 0.883 121.260 120.500 -0.205 0.000 2.073 180 R HA -0.091 4.130 4.340 -0.197 0.000 0.229 180 R C 2.574 178.739 176.300 -0.225 0.000 1.120 180 R CA 1.862 57.818 56.100 -0.241 0.000 0.967 180 R CB -0.481 29.610 30.300 -0.349 0.000 0.862 180 R HN 0.502 nan 8.270 nan 0.000 0.436 181 T N -0.928 113.456 114.554 -0.285 0.000 2.995 181 T HA -0.032 4.200 4.350 -0.197 0.000 0.269 181 T C 1.895 176.523 174.700 -0.121 0.000 1.091 181 T CA 0.763 62.737 62.100 -0.211 0.000 1.128 181 T CB -0.174 68.466 68.868 -0.380 0.000 0.891 181 T HN 0.186 nan 8.240 nan 0.000 0.492 182 L N 0.755 121.909 121.223 -0.114 0.000 2.291 182 L HA 0.065 4.287 4.340 -0.197 0.000 0.214 182 L C 2.431 179.266 176.870 -0.058 0.000 1.120 182 L CA 0.762 55.568 54.840 -0.056 0.000 0.799 182 L CB -0.338 41.702 42.059 -0.032 0.000 0.925 182 L HN 0.299 nan 8.230 nan 0.000 0.446 183 N N -1.191 117.461 118.700 -0.080 0.000 2.454 183 N HA -0.030 4.592 4.740 -0.197 0.000 0.177 183 N C 0.044 175.516 175.510 -0.063 0.000 1.049 183 N CA 0.517 53.523 53.050 -0.074 0.000 0.887 183 N CB 0.505 38.938 38.487 -0.091 0.000 1.095 183 N HN 0.120 nan 8.380 nan 0.000 0.446 184 D N 1.075 121.435 120.400 -0.066 0.000 2.400 184 D HA 0.196 4.718 4.640 -0.197 0.000 0.272 184 D C -1.972 174.325 176.300 -0.005 0.000 1.220 184 D CA -1.943 52.034 54.000 -0.037 0.000 0.897 184 D CB 1.357 42.126 40.800 -0.051 0.000 1.134 184 D HN -0.041 nan 8.370 nan 0.000 0.507 185 P HA -0.082 nan 4.420 nan 0.000 0.228 185 P C 0.473 177.784 177.300 0.019 0.000 1.151 185 P CA 0.542 63.645 63.100 0.004 0.000 0.770 185 P CB 0.587 32.286 31.700 -0.000 0.000 0.786 186 D N -0.831 119.585 120.400 0.026 0.000 2.219 186 D HA -0.103 4.418 4.640 -0.197 0.000 0.205 186 D C 1.472 177.798 176.300 0.043 0.000 0.970 186 D CA 0.698 54.709 54.000 0.017 0.000 0.851 186 D CB -0.695 40.110 40.800 0.007 0.000 0.943 186 D HN 0.190 nan 8.370 nan 0.000 0.488 187 F N 0.777 120.682 119.950 -0.075 0.000 2.558 187 F HA 0.205 4.613 4.527 -0.200 0.000 0.298 187 F C 1.084 176.869 175.800 -0.025 0.000 1.119 187 F CA 0.975 58.936 58.000 -0.066 0.000 1.451 187 F CB 0.411 39.356 39.000 -0.092 0.000 1.091 187 F HN -0.041 nan 8.300 nan 0.000 0.563 188 G N 0.293 109.089 108.800 -0.008 0.000 2.361 188 G HA2 0.054 3.896 3.960 -0.197 0.000 0.305 188 G HA3 0.054 3.896 3.960 -0.197 0.000 0.305 188 G C -1.419 173.521 174.900 0.066 0.000 1.367 188 G CA -1.222 43.885 45.100 0.011 0.000 0.951 188 G HN 0.041 nan 8.290 nan 0.000 0.615 189 K N 1.590 122.068 120.400 0.131 0.000 2.368 189 K HA 0.292 4.494 4.320 -0.197 0.000 0.282 189 K C -1.808 174.903 176.600 0.185 0.000 1.035 189 K CA -1.142 55.223 56.287 0.130 0.000 0.973 189 K CB 1.383 33.962 32.500 0.132 0.000 0.957 189 K HN 0.252 nan 8.250 nan 0.000 0.474 190 P HA -0.049 nan 4.420 nan 0.000 0.249 190 P C -0.729 176.710 177.300 0.231 0.000 1.686 190 P CA 0.155 63.314 63.100 0.098 0.000 0.873 190 P CB -0.279 31.451 31.700 0.051 0.000 1.828 191 T N -4.653 110.081 114.554 0.300 0.000 2.887 191 T HA 0.275 4.506 4.350 -0.197 0.000 0.292 191 T C 0.976 175.846 174.700 0.283 0.000 1.087 191 T CA -0.725 61.572 62.100 0.327 0.000 1.009 191 T CB 2.213 71.230 68.868 0.248 0.000 1.203 191 T HN -0.052 nan 8.240 nan 0.000 0.518 192 E N -0.022 120.346 120.200 0.280 0.000 2.150 192 E HA -0.169 4.063 4.350 -0.197 0.000 0.193 192 E C 1.379 177.923 176.600 -0.093 0.000 0.985 192 E CA 1.427 57.865 56.400 0.064 0.000 0.814 192 E CB -0.116 29.700 29.700 0.194 0.000 0.752 192 E HN 0.780 nan 8.360 nan 0.000 0.466 193 D N -0.629 119.851 120.400 0.134 0.000 2.178 193 D HA -0.083 4.439 4.640 -0.197 0.000 0.202 193 D C 1.875 178.244 176.300 0.116 0.000 0.974 193 D CA 1.431 55.569 54.000 0.231 0.000 0.841 193 D CB -0.400 40.569 40.800 0.282 0.000 0.953 193 D HN 0.259 nan 8.370 nan 0.000 0.478 194 G N -0.853 108.014 108.800 0.111 0.000 2.418 194 G HA2 -0.312 3.530 3.960 -0.197 0.000 0.217 194 G HA3 -0.312 3.530 3.960 -0.197 0.000 0.217 194 G C 1.543 176.395 174.900 -0.081 0.000 1.158 194 G CA 0.979 46.143 45.100 0.106 0.000 0.771 194 G HN 0.419 nan 8.290 nan 0.000 0.545 195 Y N 0.472 120.473 120.300 -0.500 0.000 2.114 195 Y HA -0.160 4.272 4.550 -0.197 0.000 0.284 195 Y C 2.626 178.177 175.900 -0.582 0.000 1.143 195 Y CA 1.661 59.145 58.100 -1.025 0.000 1.135 195 Y CB -0.516 37.205 38.460 -1.231 0.000 0.980 195 Y HN 0.319 nan 8.280 nan 0.000 0.499 196 Y N -0.997 118.993 120.300 -0.517 0.000 2.128 196 Y HA -0.302 4.128 4.550 -0.199 0.000 0.284 196 Y C 3.097 178.531 175.900 -0.776 0.000 1.154 196 Y CA 1.055 58.680 58.100 -0.792 0.000 1.149 196 Y CB -0.629 37.222 38.460 -1.014 0.000 0.976 196 Y HN 0.205 nan 8.280 nan 0.000 0.505 197 S N 0.139 115.646 115.700 -0.321 0.000 2.382 197 S HA -0.224 4.128 4.470 -0.197 0.000 0.228 197 S C 2.042 176.553 174.600 -0.148 0.000 1.027 197 S CA 1.510 59.632 58.200 -0.130 0.000 0.991 197 S CB -0.283 62.952 63.200 0.059 0.000 0.823 197 S HN 0.377 nan 8.310 nan 0.000 0.469 198 K N 0.273 120.542 120.400 -0.218 0.000 2.057 198 K HA -0.033 4.169 4.320 -0.197 0.000 0.207 198 K C 2.089 178.543 176.600 -0.244 0.000 1.049 198 K CA 1.305 57.462 56.287 -0.216 0.000 0.931 198 K CB -0.229 32.115 32.500 -0.261 0.000 0.714 198 K HN 0.385 nan 8.250 nan 0.000 0.440 199 L N 0.388 121.395 121.223 -0.361 0.000 2.005 199 L HA -0.155 4.067 4.340 -0.197 0.000 0.207 199 L C 2.656 179.421 176.870 -0.174 0.000 1.072 199 L CA 1.374 56.022 54.840 -0.320 0.000 0.744 199 L CB -0.586 41.190 42.059 -0.473 0.000 0.895 199 L HN 0.255 nan 8.230 nan 0.000 0.433 200 A N 0.001 122.702 122.820 -0.200 0.000 1.883 200 A HA -0.291 3.911 4.320 -0.197 0.000 0.217 200 A C 2.389 179.998 177.584 0.042 0.000 1.186 200 A CA 2.230 54.221 52.037 -0.078 0.000 0.624 200 A CB -0.571 18.403 19.000 -0.045 0.000 0.822 200 A HN 0.360 nan 8.150 nan 0.000 0.444 201 K N 0.177 120.584 120.400 0.012 0.000 2.032 201 K HA -0.180 4.021 4.320 -0.197 0.000 0.209 201 K C 2.323 178.954 176.600 0.052 0.000 1.048 201 K CA 2.031 58.342 56.287 0.039 0.000 0.927 201 K CB -0.235 32.272 32.500 0.013 0.000 0.712 201 K HN 0.629 nan 8.250 nan 0.000 0.441 202 S N 0.032 115.746 115.700 0.024 0.000 2.383 202 S HA -0.153 4.199 4.470 -0.197 0.000 0.227 202 S C 1.919 176.567 174.600 0.079 0.000 1.026 202 S CA 0.790 59.008 58.200 0.030 0.000 0.981 202 S CB -0.685 62.501 63.200 -0.023 0.000 0.818 202 S HN 0.429 nan 8.310 nan 0.000 0.472 203 F N 2.501 122.423 119.950 -0.048 0.000 2.134 203 F HA -0.051 4.355 4.527 -0.202 0.000 0.299 203 F C 2.636 178.457 175.800 0.035 0.000 1.097 203 F CA 1.754 59.740 58.000 -0.023 0.000 1.264 203 F CB -0.417 38.535 39.000 -0.081 0.000 1.001 203 F HN 0.188 nan 8.300 nan 0.000 0.479 204 Q N -0.081 119.854 119.800 0.225 0.000 2.167 204 Q HA -0.179 4.042 4.340 -0.197 0.000 0.202 204 Q C 2.091 178.160 176.000 0.116 0.000 0.970 204 Q CA 1.617 57.519 55.803 0.166 0.000 0.855 204 Q CB -0.242 28.589 28.738 0.155 0.000 0.911 204 Q HN 0.562 nan 8.270 nan 0.000 0.438 205 E N 0.536 120.784 120.200 0.080 0.000 2.077 205 E HA -0.167 4.065 4.350 -0.197 0.000 0.193 205 E C 1.973 178.605 176.600 0.055 0.000 0.989 205 E CA 0.871 57.309 56.400 0.065 0.000 0.800 205 E CB -0.033 29.698 29.700 0.053 0.000 0.746 205 E HN 0.394 nan 8.360 nan 0.000 0.452 206 I N 0.178 120.764 120.570 0.025 0.000 2.202 206 I HA -0.274 3.777 4.170 -0.197 0.000 0.242 206 I C 2.441 178.581 176.117 0.038 0.000 1.091 206 I CA 1.026 62.340 61.300 0.024 0.000 1.368 206 I CB -0.345 37.642 38.000 -0.022 0.000 1.058 206 I HN 0.103 nan 8.210 nan 0.000 0.410 207 Y N 1.783 121.966 120.300 -0.195 0.000 2.193 207 Y HA -0.318 4.111 4.550 -0.201 0.000 0.285 207 Y C 2.707 178.594 175.900 -0.022 0.000 1.166 207 Y CA 2.183 60.180 58.100 -0.171 0.000 1.181 207 Y CB -0.501 37.784 38.460 -0.291 0.000 0.976 207 Y HN 0.066 nan 8.280 nan 0.000 0.520 208 T N 0.845 115.466 114.554 0.112 0.000 2.788 208 T HA -0.167 4.064 4.350 -0.197 0.000 0.268 208 T C 1.950 176.648 174.700 -0.004 0.000 1.044 208 T CA 1.789 63.923 62.100 0.057 0.000 1.139 208 T CB -0.344 68.578 68.868 0.091 0.000 0.867 208 T HN 0.340 nan 8.240 nan 0.000 0.454 209 I N 1.343 121.926 120.570 0.021 0.000 2.202 209 I HA -0.105 3.947 4.170 -0.197 0.000 0.242 209 I C 1.585 177.704 176.117 0.004 0.000 1.091 209 I CA 0.731 62.050 61.300 0.031 0.000 1.368 209 I CB -0.280 37.767 38.000 0.078 0.000 1.058 209 I HN 0.358 nan 8.210 nan 0.000 0.410 210 C N 1.941 121.247 119.300 0.010 0.000 2.700 210 C HA 0.560 4.902 4.460 -0.197 0.000 0.529 210 C C 0.993 175.899 174.990 -0.140 0.000 1.093 210 C CA -1.120 57.863 59.018 -0.059 0.000 1.320 210 C CB -2.242 25.498 27.740 -0.000 0.000 1.478 210 C HN 0.399 nan 8.230 nan 0.000 0.598 211 E N 1.052 121.164 120.200 -0.147 0.000 2.641 211 E HA 0.330 4.561 4.350 -0.197 0.000 0.272 211 E C 0.391 176.899 176.600 -0.155 0.000 0.990 211 E CA 1.113 57.408 56.400 -0.175 0.000 0.971 211 E CB -0.249 29.392 29.700 -0.098 0.000 0.967 211 E HN 1.421 nan 8.360 nan 0.000 0.464 212 S N -0.136 115.465 115.700 -0.164 0.000 2.638 212 S HA 0.635 4.987 4.470 -0.197 0.000 0.298 212 S C 1.037 175.641 174.600 0.005 0.000 1.111 212 S CA 0.027 58.215 58.200 -0.020 0.000 1.027 212 S CB 0.665 63.887 63.200 0.036 0.000 1.064 212 S HN 1.482 nan 8.310 nan 0.000 0.525 213 N N 0.357 119.074 118.700 0.027 0.000 2.715 213 N HA 0.400 5.022 4.740 -0.197 0.000 0.254 213 N C 0.942 176.475 175.510 0.037 0.000 1.306 213 N CA 1.260 54.321 53.050 0.018 0.000 0.956 213 N CB -1.753 36.739 38.487 0.009 0.000 1.296 213 N HN 2.004 nan 8.380 nan 0.000 0.512 214 N N -0.664 118.068 118.700 0.053 0.000 2.778 214 N HA -0.158 4.463 4.740 -0.197 0.000 0.249 214 N C -0.203 175.351 175.510 0.073 0.000 1.069 214 N CA 1.386 54.474 53.050 0.064 0.000 0.831 214 N CB -2.008 36.504 38.487 0.041 0.000 1.142 214 N HN 0.711 nan 8.380 nan 0.000 0.573 215 E N 0.422 120.676 120.200 0.091 0.000 2.133 215 E HA 0.313 4.545 4.350 -0.197 0.000 0.274 215 E C -0.218 176.459 176.600 0.128 0.000 0.930 215 E CA -0.527 55.926 56.400 0.088 0.000 0.770 215 E CB 1.123 30.869 29.700 0.076 0.000 1.104 215 E HN 0.631 nan 8.360 nan 0.000 0.403 216 K N 1.999 122.449 120.400 0.083 0.000 2.219 216 K HA 0.296 4.498 4.320 -0.197 0.000 0.258 216 K C 0.505 177.148 176.600 0.071 0.000 1.008 216 K CA -0.291 56.037 56.287 0.067 0.000 0.928 216 K CB 0.775 33.269 32.500 -0.010 0.000 0.983 216 K HN 0.376 nan 8.250 nan 0.000 0.484 217 I N 1.795 122.402 120.570 0.062 0.000 2.416 217 I HA -0.011 4.041 4.170 -0.197 0.000 0.288 217 I C 0.131 176.271 176.117 0.038 0.000 1.051 217 I CA -0.129 61.215 61.300 0.073 0.000 1.375 217 I CB 0.724 38.781 38.000 0.095 0.000 1.407 217 I HN 0.555 nan 8.210 nan 0.000 0.516 218 D N 6.057 126.474 120.400 0.028 0.000 2.163 218 D HA 0.670 5.192 4.640 -0.197 0.000 0.248 218 D C -1.088 175.204 176.300 -0.014 0.000 1.035 218 D CA -0.248 53.754 54.000 0.003 0.000 0.872 218 D CB 1.487 42.274 40.800 -0.022 0.000 1.183 218 D HN 0.297 nan 8.370 nan 0.000 0.445 219 I N 1.485 122.055 120.570 -0.001 0.000 2.787 219 I HA 0.348 4.400 4.170 -0.197 0.000 0.294 219 I C -1.481 174.639 176.117 0.005 0.000 1.365 219 I CA -0.131 61.154 61.300 -0.026 0.000 1.029 219 I CB 2.324 40.323 38.000 -0.002 0.000 1.313 219 I HN 0.327 nan 8.210 nan 0.000 0.431 220 T N 7.594 122.117 114.554 -0.052 0.000 2.792 220 T HA 0.711 4.943 4.350 -0.197 0.000 0.280 220 T C -0.647 174.081 174.700 0.048 0.000 0.990 220 T CA -0.126 61.997 62.100 0.039 0.000 0.960 220 T CB 0.811 69.729 68.868 0.082 0.000 0.939 220 T HN 0.324 nan 8.240 nan 0.000 0.439 221 I N 3.043 123.624 120.570 0.019 0.000 2.404 221 I HA 0.322 4.373 4.170 -0.197 0.000 0.293 221 I C -0.123 175.932 176.117 -0.104 0.000 0.992 221 I CA -0.690 60.526 61.300 -0.140 0.000 1.149 221 I CB 1.620 39.415 38.000 -0.341 0.000 1.315 221 I HN 0.477 nan 8.210 nan 0.000 0.446 222 D N 5.521 125.863 120.400 -0.097 0.000 2.428 222 D HA 0.396 4.918 4.640 -0.197 0.000 0.221 222 D C 0.562 176.800 176.300 -0.104 0.000 1.123 222 D CA -0.385 53.608 54.000 -0.013 0.000 0.869 222 D CB 1.525 42.395 40.800 0.116 0.000 1.032 222 D HN 0.613 nan 8.370 nan 0.000 0.506 223 A N 3.656 126.435 122.820 -0.069 0.000 2.278 223 A HA 0.464 4.666 4.320 -0.197 0.000 0.212 223 A C 1.595 179.259 177.584 0.133 0.000 1.213 223 A CA 0.510 52.550 52.037 0.006 0.000 0.840 223 A CB -0.586 18.451 19.000 0.061 0.000 0.866 223 A HN 1.337 nan 8.150 nan 0.000 0.489 224 A N -0.352 122.531 122.820 0.105 0.000 2.816 224 A HA -0.263 3.938 4.320 -0.197 0.000 0.270 224 A C 0.747 178.412 177.584 0.135 0.000 1.413 224 A CA 0.924 53.032 52.037 0.118 0.000 0.866 224 A CB -2.492 16.603 19.000 0.158 0.000 1.032 224 A HN 1.107 nan 8.150 nan 0.000 0.642 225 N N -2.653 116.133 118.700 0.142 0.000 2.708 225 N HA -0.185 4.436 4.740 -0.197 0.000 0.249 225 N C 0.533 176.169 175.510 0.210 0.000 1.097 225 N CA 1.825 54.978 53.050 0.173 0.000 0.710 225 N CB -1.489 37.084 38.487 0.145 0.000 1.032 225 N HN 1.748 nan 8.380 nan 0.000 0.551 226 G N -0.988 107.935 108.800 0.205 0.000 2.753 226 G HA2 0.463 4.305 3.960 -0.197 0.000 0.285 226 G HA3 0.463 4.305 3.960 -0.197 0.000 0.285 226 G C 0.988 175.979 174.900 0.152 0.000 1.344 226 G CA 0.043 45.257 45.100 0.190 0.000 1.050 226 G HN 0.099 nan 8.290 nan 0.000 0.532 227 V N 0.559 120.524 119.914 0.086 0.000 2.720 227 V HA -0.024 3.978 4.120 -0.197 0.000 0.256 227 V C 2.519 178.607 176.094 -0.010 0.000 1.082 227 V CA 2.803 65.083 62.300 -0.033 0.000 1.101 227 V CB -0.679 31.149 31.823 0.007 0.000 0.693 227 V HN 0.818 nan 8.190 nan 0.000 0.479 228 G N -1.002 107.864 108.800 0.110 0.000 2.498 228 G HA2 -0.142 3.700 3.960 -0.197 0.000 0.219 228 G HA3 -0.142 3.700 3.960 -0.197 0.000 0.219 228 G C 1.674 176.726 174.900 0.254 0.000 1.119 228 G CA 0.911 46.137 45.100 0.209 0.000 0.766 228 G HN 0.727 nan 8.290 nan 0.000 0.552 229 A N 1.928 124.851 122.820 0.171 0.000 1.845 229 A HA 0.019 4.221 4.320 -0.197 0.000 0.215 229 A C 1.006 178.660 177.584 0.117 0.000 1.195 229 A CA 1.861 53.993 52.037 0.158 0.000 0.616 229 A CB -1.086 18.041 19.000 0.211 0.000 0.832 229 A HN 0.397 nan 8.150 nan 0.000 0.443 230 P HA -0.139 nan 4.420 nan 0.000 0.219 230 P C 0.738 178.084 177.300 0.077 0.000 1.150 230 P CA 1.071 64.186 63.100 0.026 0.000 0.814 230 P CB -0.063 31.532 31.700 -0.175 0.000 0.787 231 K N -0.061 120.394 120.400 0.091 0.000 2.025 231 K HA -0.083 4.118 4.320 -0.197 0.000 0.207 231 K C 2.171 178.834 176.600 0.105 0.000 1.049 231 K CA 0.753 57.153 56.287 0.189 0.000 0.933 231 K CB -1.417 31.190 32.500 0.178 0.000 0.714 231 K HN 0.174 nan 8.250 nan 0.000 0.438 232 I N 1.861 122.494 120.570 0.106 0.000 2.394 232 I HA -0.250 3.802 4.170 -0.197 0.000 0.251 232 I C 2.471 178.475 176.117 -0.189 0.000 1.136 232 I CA 1.338 62.635 61.300 -0.005 0.000 1.425 232 I CB -0.247 37.836 38.000 0.139 0.000 1.079 232 I HN 0.135 nan 8.210 nan 0.000 0.425 233 Q N 0.896 120.668 119.800 -0.046 0.000 2.020 233 Q HA -0.289 3.933 4.340 -0.197 0.000 0.202 233 Q C 2.173 178.157 176.000 -0.026 0.000 0.982 233 Q CA 2.403 58.225 55.803 0.033 0.000 0.838 233 Q CB -0.413 28.432 28.738 0.179 0.000 0.899 233 Q HN 0.563 nan 8.270 nan 0.000 0.423 234 E N -0.383 119.789 120.200 -0.047 0.000 2.051 234 E HA -0.172 4.059 4.350 -0.197 0.000 0.192 234 E C 1.785 178.235 176.600 -0.251 0.000 0.991 234 E CA 1.356 57.695 56.400 -0.102 0.000 0.799 234 E CB -0.658 28.997 29.700 -0.075 0.000 0.748 234 E HN 0.394 nan 8.360 nan 0.000 0.449 235 L N 0.326 121.240 121.223 -0.516 0.000 1.970 235 L HA -0.146 4.076 4.340 -0.197 0.000 0.212 235 L C 2.270 178.982 176.870 -0.264 0.000 1.071 235 L CA 1.894 56.394 54.840 -0.566 0.000 0.751 235 L CB -0.773 40.964 42.059 -0.537 0.000 0.889 235 L HN 0.318 nan 8.230 nan 0.000 0.432 236 L N -0.826 120.165 121.223 -0.387 0.000 2.027 236 L HA -0.176 4.046 4.340 -0.197 0.000 0.206 236 L C 2.607 179.402 176.870 -0.126 0.000 1.074 236 L CA 1.528 56.105 54.840 -0.439 0.000 0.745 236 L CB -0.710 40.707 42.059 -1.070 0.000 0.898 236 L HN 0.348 nan 8.230 nan 0.000 0.433 237 E N 0.477 120.683 120.200 0.009 0.000 2.072 237 E HA -0.178 4.054 4.350 -0.197 0.000 0.191 237 E C 2.095 178.749 176.600 0.091 0.000 0.985 237 E CA 1.355 57.895 56.400 0.234 0.000 0.801 237 E CB 0.167 30.031 29.700 0.273 0.000 0.750 237 E HN 0.156 nan 8.360 nan 0.000 0.452 238 K N -0.795 119.603 120.400 -0.004 0.000 2.166 238 K HA -0.013 4.189 4.320 -0.197 0.000 0.201 238 K C 1.902 178.344 176.600 -0.264 0.000 1.052 238 K CA 1.019 57.205 56.287 -0.168 0.000 0.969 238 K CB -0.277 32.038 32.500 -0.307 0.000 0.761 238 K HN 0.286 nan 8.250 nan 0.000 0.459 239 Y N -0.034 120.192 120.300 -0.123 0.000 2.524 239 Y HA 0.242 4.674 4.550 -0.196 0.000 0.270 239 Y C 1.441 177.283 175.900 -0.097 0.000 1.094 239 Y CA 0.229 58.265 58.100 -0.107 0.000 1.276 239 Y CB 0.300 38.670 38.460 -0.150 0.000 1.130 239 Y HN -0.193 nan 8.280 nan 0.000 0.536 240 L N -0.380 120.858 121.223 0.024 0.000 3.209 240 L HA 0.238 4.460 4.340 -0.197 0.000 0.279 240 L C 1.155 178.002 176.870 -0.037 0.000 1.301 240 L CA -0.052 54.745 54.840 -0.072 0.000 1.004 240 L CB -0.066 41.834 42.059 -0.266 0.000 1.402 240 L HN 0.181 nan 8.230 nan 0.000 0.577 241 H N 1.063 120.111 119.070 -0.037 0.000 2.353 241 H HA -0.126 4.313 4.556 -0.196 0.000 0.300 241 H C 1.937 177.258 175.328 -0.011 0.000 1.090 241 H CA 1.891 57.941 56.048 0.002 0.000 1.327 241 H CB 0.439 30.203 29.762 0.002 0.000 1.383 241 H HN 0.200 nan 8.280 nan 0.000 0.508 242 K N -0.410 119.985 120.400 -0.008 0.000 2.217 242 K HA -0.089 4.113 4.320 -0.197 0.000 0.202 242 K C 1.636 178.168 176.600 -0.115 0.000 1.051 242 K CA 1.499 57.760 56.287 -0.044 0.000 0.952 242 K CB 0.255 32.776 32.500 0.035 0.000 0.736 242 K HN 0.386 nan 8.250 nan 0.000 0.453 243 E N -0.093 119.984 120.200 -0.204 0.000 2.307 243 E HA 0.170 4.402 4.350 -0.197 0.000 0.195 243 E C 0.146 176.606 176.600 -0.234 0.000 0.975 243 E CA 0.435 56.598 56.400 -0.394 0.000 0.878 243 E CB 0.517 29.793 29.700 -0.707 0.000 0.845 243 E HN 0.129 nan 8.360 nan 0.000 0.488 244 I N 0.631 121.098 120.570 -0.172 0.000 2.608 244 I HA 0.293 4.344 4.170 -0.197 0.000 0.295 244 I C -0.681 175.430 176.117 -0.010 0.000 1.049 244 I CA -1.029 60.217 61.300 -0.091 0.000 1.063 244 I CB 2.200 40.110 38.000 -0.151 0.000 1.248 244 I HN -0.125 nan 8.210 nan 0.000 0.424 245 S N 5.473 121.192 115.700 0.032 0.000 2.503 245 S HA 0.885 5.237 4.470 -0.197 0.000 0.301 245 S C -0.735 173.955 174.600 0.150 0.000 1.087 245 S CA -0.582 57.639 58.200 0.036 0.000 1.042 245 S CB 1.667 64.844 63.200 -0.038 0.000 1.043 245 S HN 0.577 nan 8.310 nan 0.000 0.489 246 F N -1.214 118.695 119.950 -0.067 0.000 2.741 246 F HA 0.864 5.273 4.527 -0.197 0.000 0.313 246 F C -1.051 174.730 175.800 -0.032 0.000 1.153 246 F CA -0.688 57.279 58.000 -0.056 0.000 0.931 246 F CB 1.283 40.246 39.000 -0.062 0.000 1.335 246 F HN 0.794 nan 8.300 nan 0.000 0.460 247 T N -0.472 114.090 114.554 0.013 0.000 2.916 247 T HA 0.752 4.983 4.350 -0.197 0.000 0.305 247 T C -1.868 172.924 174.700 0.153 0.000 1.119 247 T CA -0.804 61.261 62.100 -0.059 0.000 1.008 247 T CB 1.469 70.312 68.868 -0.043 0.000 1.129 247 T HN 0.810 nan 8.240 nan 0.000 0.480 248 V N 2.559 122.554 119.914 0.136 0.000 2.495 248 V HA 0.741 4.743 4.120 -0.197 0.000 0.298 248 V C 0.155 176.300 176.094 0.085 0.000 1.031 248 V CA -0.714 61.667 62.300 0.134 0.000 0.871 248 V CB 1.514 33.444 31.823 0.180 0.000 0.988 248 V HN 1.069 nan 8.190 nan 0.000 0.432 249 V N 1.930 121.885 119.914 0.068 0.000 2.815 249 V HA 0.684 4.686 4.120 -0.197 0.000 0.314 249 V C 0.111 176.236 176.094 0.053 0.000 1.064 249 V CA -0.997 61.338 62.300 0.058 0.000 0.952 249 V CB 1.733 33.591 31.823 0.057 0.000 1.020 249 V HN 0.877 nan 8.190 nan 0.000 0.439 250 N N 2.139 120.871 118.700 0.053 0.000 2.708 250 N HA -0.139 4.482 4.740 -0.197 0.000 0.255 250 N C 0.685 176.256 175.510 0.102 0.000 1.046 250 N CA 1.051 54.140 53.050 0.065 0.000 0.715 250 N CB -1.029 37.483 38.487 0.043 0.000 0.895 250 N HN 1.342 nan 8.380 nan 0.000 0.545 251 G N -0.689 108.182 108.800 0.118 0.000 3.575 251 G HA2 -0.006 3.836 3.960 -0.197 0.000 0.273 251 G HA3 -0.006 3.836 3.960 -0.197 0.000 0.273 251 G C 0.266 175.290 174.900 0.208 0.000 1.053 251 G CA -0.110 45.096 45.100 0.177 0.000 0.803 251 G HN 0.222 nan 8.290 nan 0.000 0.528 252 D N 1.301 121.783 120.400 0.136 0.000 2.801 252 D HA 0.044 4.566 4.640 -0.197 0.000 0.232 252 D C 1.463 177.807 176.300 0.074 0.000 1.128 252 D CA -0.792 53.246 54.000 0.063 0.000 1.003 252 D CB -0.200 40.625 40.800 0.041 0.000 1.110 252 D HN 0.551 nan 8.370 nan 0.000 0.477 253 Y N 0.047 120.394 120.300 0.078 0.000 2.497 253 Y HA 0.049 4.481 4.550 -0.197 0.000 0.292 253 Y C 1.511 177.452 175.900 0.068 0.000 1.137 253 Y CA 0.654 58.802 58.100 0.081 0.000 1.285 253 Y CB -0.132 38.386 38.460 0.097 0.000 0.991 253 Y HN -0.084 nan 8.280 nan 0.000 0.556 254 K N 0.516 120.644 120.400 -0.452 0.000 2.525 254 K HA -0.002 4.200 4.320 -0.197 0.000 0.192 254 K C 0.324 176.864 176.600 -0.100 0.000 1.029 254 K CA 0.444 56.552 56.287 -0.298 0.000 1.029 254 K CB 0.059 32.322 32.500 -0.395 0.000 0.814 254 K HN 0.424 nan 8.250 nan 0.000 0.503 255 Q N 0.863 120.632 119.800 -0.050 0.000 2.721 255 Q HA 0.117 4.339 4.340 -0.197 0.000 0.257 255 Q C -1.952 174.062 176.000 0.023 0.000 1.070 255 Q CA -1.853 53.941 55.803 -0.015 0.000 0.910 255 Q CB 1.060 29.788 28.738 -0.016 0.000 1.163 255 Q HN 0.000 nan 8.270 nan 0.000 0.501 256 P HA -0.238 nan 4.420 nan 0.000 0.218 256 P C 0.208 177.530 177.300 0.036 0.000 1.146 256 P CA 1.365 64.498 63.100 0.056 0.000 0.820 256 P CB 0.275 32.007 31.700 0.054 0.000 0.778 257 N N -0.435 118.267 118.700 0.004 0.000 2.453 257 N HA -0.013 4.609 4.740 -0.197 0.000 0.183 257 N C 1.634 177.122 175.510 -0.036 0.000 1.041 257 N CA 0.209 53.241 53.050 -0.030 0.000 0.900 257 N CB -0.307 38.141 38.487 -0.066 0.000 0.961 257 N HN 0.209 nan 8.380 nan 0.000 0.443 258 L N 0.688 121.918 121.223 0.012 0.000 2.558 258 L HA 0.106 4.328 4.340 -0.197 0.000 0.225 258 L C 0.230 177.186 176.870 0.144 0.000 1.128 258 L CA -0.349 54.540 54.840 0.082 0.000 0.868 258 L CB -0.009 42.112 42.059 0.105 0.000 1.006 258 L HN 0.207 nan 8.230 nan 0.000 0.454 259 L N 2.127 123.414 121.223 0.108 0.000 2.584 259 L HA -0.044 4.177 4.340 -0.197 0.000 0.272 259 L C 0.770 177.716 176.870 0.127 0.000 1.195 259 L CA 0.602 55.513 54.840 0.119 0.000 0.920 259 L CB -0.476 41.644 42.059 0.101 0.000 1.173 259 L HN 0.302 nan 8.230 nan 0.000 0.489 260 N N 3.319 122.096 118.700 0.128 0.000 2.741 260 N HA -0.337 4.285 4.740 -0.197 0.000 0.251 260 N C -0.175 175.401 175.510 0.110 0.000 1.112 260 N CA 1.253 54.371 53.050 0.114 0.000 0.750 260 N CB -1.758 36.804 38.487 0.125 0.000 1.119 260 N HN 0.640 nan 8.380 nan 0.000 0.561 261 F N 2.526 122.439 119.950 -0.061 0.000 2.439 261 F HA 0.135 4.545 4.527 -0.196 0.000 0.356 261 F C 0.312 175.960 175.800 -0.253 0.000 1.161 261 F CA -0.375 57.558 58.000 -0.112 0.000 1.151 261 F CB 0.302 39.258 39.000 -0.074 0.000 1.222 261 F HN -0.032 nan 8.300 nan 0.000 0.558 262 D N 3.421 123.416 120.400 -0.675 0.000 2.737 262 D HA -0.252 4.270 4.640 -0.197 0.000 0.233 262 D C -0.467 175.029 176.300 -1.339 0.000 1.155 262 D CA 1.323 54.488 54.000 -1.392 0.000 0.667 262 D CB -1.330 38.720 40.800 -1.250 0.000 1.060 262 D HN 0.611 nan 8.370 nan 0.000 0.427 263 C N -4.326 114.526 119.300 -0.748 0.000 3.295 263 C HA 0.916 5.257 4.460 -0.197 0.000 0.341 263 C C 0.549 175.529 174.990 -0.018 0.000 1.418 263 C CA 0.090 58.926 59.018 -0.303 0.000 1.240 263 C CB 1.680 29.310 27.740 -0.184 0.000 1.562 263 C HN 1.228 nan 8.230 nan 0.000 0.457 264 G N -0.463 108.393 108.800 0.093 0.000 2.663 264 G HA2 0.450 4.292 3.960 -0.197 0.000 0.686 264 G HA3 0.450 4.292 3.960 -0.197 0.000 0.686 264 G C 0.536 175.557 174.900 0.203 0.000 1.246 264 G CA 0.265 45.465 45.100 0.166 0.000 0.795 264 G HN 2.503 nan 8.290 nan 0.000 0.627 265 A N -0.284 122.658 122.820 0.203 0.000 1.908 265 A HA -0.062 4.140 4.320 -0.197 0.000 0.218 265 A C 2.087 179.740 177.584 0.115 0.000 1.181 265 A CA 2.607 54.752 52.037 0.179 0.000 0.627 265 A CB -0.489 18.603 19.000 0.154 0.000 0.818 265 A HN 0.991 nan 8.150 nan 0.000 0.445 266 D N -1.991 118.466 120.400 0.095 0.000 2.117 266 D HA -0.193 4.328 4.640 -0.197 0.000 0.197 266 D C 1.739 178.082 176.300 0.071 0.000 0.987 266 D CA 1.592 55.622 54.000 0.049 0.000 0.829 266 D CB -0.135 40.704 40.800 0.065 0.000 0.961 266 D HN 0.567 nan 8.370 nan 0.000 0.460 267 Y N 1.536 121.836 120.300 0.000 0.000 2.145 267 Y HA -0.238 4.193 4.550 -0.198 0.000 0.286 267 Y C 2.269 178.088 175.900 -0.135 0.000 1.145 267 Y CA 2.343 60.409 58.100 -0.057 0.000 1.148 267 Y CB -0.481 37.940 38.460 -0.065 0.000 0.981 267 Y HN -0.050 nan 8.280 nan 0.000 0.507 268 V N -0.712 119.147 119.914 -0.092 0.000 2.453 268 V HA -0.145 3.856 4.120 -0.197 0.000 0.247 268 V C 2.236 178.182 176.094 -0.247 0.000 1.048 268 V CA 2.110 64.227 62.300 -0.305 0.000 1.049 268 V CB -0.957 30.738 31.823 -0.215 0.000 0.672 268 V HN 0.305 nan 8.190 nan 0.000 0.457 269 K N 1.377 121.729 120.400 -0.079 0.000 2.057 269 K HA -0.087 4.115 4.320 -0.197 0.000 0.206 269 K C 2.023 178.565 176.600 -0.098 0.000 1.050 269 K CA 2.451 58.723 56.287 -0.025 0.000 0.935 269 K CB -1.070 31.441 32.500 0.018 0.000 0.715 269 K HN 0.559 nan 8.250 nan 0.000 0.439 270 T N 0.495 114.955 114.554 -0.157 0.000 2.770 270 T HA -0.011 4.221 4.350 -0.197 0.000 0.263 270 T C 1.206 175.744 174.700 -0.269 0.000 1.039 270 T CA 1.703 63.699 62.100 -0.172 0.000 1.142 270 T CB -0.289 68.494 68.868 -0.142 0.000 0.868 270 T HN 0.335 nan 8.240 nan 0.000 0.435 271 N N 0.679 119.098 118.700 -0.468 0.000 2.392 271 N HA 0.122 4.744 4.740 -0.197 0.000 0.177 271 N C -0.300 174.862 175.510 -0.579 0.000 1.066 271 N CA -0.029 52.698 53.050 -0.539 0.000 0.895 271 N CB -0.043 37.958 38.487 -0.809 0.000 0.988 271 N HN 0.332 nan 8.380 nan 0.000 0.457 272 Q N 0.324 119.724 119.800 -0.666 0.000 2.448 272 Q HA -0.228 3.994 4.340 -0.197 0.000 0.356 272 Q C -1.040 174.060 176.000 -1.501 0.000 1.430 272 Q CA 0.781 56.006 55.803 -0.963 0.000 1.011 272 Q CB -1.488 27.051 28.738 -0.332 0.000 1.203 272 Q HN 0.548 nan 8.270 nan 0.000 0.351 273 K N -1.115 118.212 120.400 -1.788 0.000 2.587 273 K HA 0.524 4.726 4.320 -0.197 0.000 0.276 273 K C -0.759 175.355 176.600 -0.810 0.000 0.956 273 K CA -1.186 54.411 56.287 -1.150 0.000 0.857 273 K CB 1.027 33.187 32.500 -0.566 0.000 1.431 273 K HN 0.068 nan 8.250 nan 0.000 0.420 274 L N 2.835 123.853 121.223 -0.341 0.000 2.540 274 L HA 0.137 4.359 4.340 -0.197 0.000 0.276 274 L C -1.606 175.190 176.870 -0.123 0.000 1.212 274 L CA -1.240 53.493 54.840 -0.179 0.000 0.893 274 L CB -0.184 41.822 42.059 -0.088 0.000 1.138 274 L HN 0.537 nan 8.230 nan 0.000 0.491 275 P HA 0.049 nan 4.420 nan 0.000 0.274 275 P C -0.732 176.466 177.300 -0.171 0.000 1.246 275 P CA -0.651 62.397 63.100 -0.087 0.000 0.795 275 P CB 0.760 32.426 31.700 -0.056 0.000 1.006 276 K N 1.099 121.315 120.400 -0.307 0.000 2.469 276 K HA -0.093 4.109 4.320 -0.197 0.000 0.274 276 K C 0.455 176.964 176.600 -0.151 0.000 0.983 276 K CA 0.724 56.852 56.287 -0.266 0.000 0.974 276 K CB -0.583 31.654 32.500 -0.439 0.000 0.913 276 K HN 0.494 nan 8.250 nan 0.000 0.493 277 N N -0.290 118.351 118.700 -0.098 0.000 2.909 277 N HA -0.187 4.435 4.740 -0.197 0.000 0.242 277 N C -1.180 174.318 175.510 -0.020 0.000 0.975 277 N CA 0.518 53.543 53.050 -0.043 0.000 0.921 277 N CB -0.725 37.747 38.487 -0.025 0.000 1.112 277 N HN 0.127 nan 8.380 nan 0.000 0.581 278 V N 1.441 121.329 119.914 -0.045 0.000 2.406 278 V HA 0.192 4.193 4.120 -0.197 0.000 0.272 278 V C 0.351 176.432 176.094 -0.023 0.000 1.043 278 V CA -0.272 62.002 62.300 -0.044 0.000 0.915 278 V CB 1.505 33.219 31.823 -0.181 0.000 0.988 278 V HN 0.000 nan 8.190 nan 0.000 0.466 279 K N 6.896 127.326 120.400 0.049 0.000 2.206 279 K HA 0.301 4.503 4.320 -0.197 0.000 0.268 279 K C -2.226 174.445 176.600 0.117 0.000 1.111 279 K CA -2.133 54.192 56.287 0.063 0.000 0.955 279 K CB 0.397 32.938 32.500 0.070 0.000 1.406 279 K HN 0.459 nan 8.250 nan 0.000 0.427 280 P HA -0.064 nan 4.420 nan 0.000 0.258 280 P C -0.464 176.939 177.300 0.172 0.000 1.172 280 P CA 0.063 63.239 63.100 0.127 0.000 0.762 280 P CB 0.459 32.196 31.700 0.061 0.000 0.764 281 V N 4.810 124.884 119.914 0.268 0.000 2.482 281 V HA 0.172 4.174 4.120 -0.197 0.000 0.295 281 V C 0.636 176.840 176.094 0.184 0.000 1.026 281 V CA -0.848 61.559 62.300 0.177 0.000 0.856 281 V CB 1.211 33.113 31.823 0.133 0.000 1.001 281 V HN 0.511 nan 8.190 nan 0.000 0.424 282 N N 4.663 123.442 118.700 0.132 0.000 2.353 282 N HA 0.002 4.624 4.740 -0.197 0.000 0.248 282 N C 0.544 176.128 175.510 0.124 0.000 1.240 282 N CA 0.268 53.399 53.050 0.136 0.000 0.862 282 N CB 0.045 38.588 38.487 0.092 0.000 1.086 282 N HN 0.746 nan 8.380 nan 0.000 0.453 283 N N -0.062 118.750 118.700 0.187 0.000 2.708 283 N HA -0.212 4.410 4.740 -0.197 0.000 0.251 283 N C -0.630 174.865 175.510 -0.025 0.000 1.123 283 N CA 1.105 54.203 53.050 0.081 0.000 0.739 283 N CB -0.683 37.809 38.487 0.008 0.000 1.113 283 N HN 0.643 nan 8.380 nan 0.000 0.561 284 K N 1.086 121.486 120.400 -0.000 0.000 2.213 284 K HA 0.345 4.547 4.320 -0.197 0.000 0.270 284 K C -0.147 176.263 176.600 -0.316 0.000 1.002 284 K CA -0.665 55.505 56.287 -0.194 0.000 0.868 284 K CB 0.841 33.172 32.500 -0.283 0.000 1.093 284 K HN 0.032 nan 8.250 nan 0.000 0.454 285 L N 5.419 126.462 121.223 -0.300 0.000 2.410 285 L HA 0.209 4.431 4.340 -0.197 0.000 0.273 285 L C -1.509 175.103 176.870 -0.430 0.000 1.144 285 L CA 0.558 55.251 54.840 -0.244 0.000 0.863 285 L CB -0.096 41.896 42.059 -0.112 0.000 1.140 285 L HN 0.543 nan 8.230 nan 0.000 0.463 286 Y N 3.530 123.664 120.300 -0.277 0.000 2.549 286 Y HA 0.796 5.226 4.550 -0.200 0.000 0.339 286 Y C 0.103 175.635 175.900 -0.612 0.000 1.053 286 Y CA -0.658 57.175 58.100 -0.445 0.000 1.105 286 Y CB 1.968 40.067 38.460 -0.601 0.000 1.258 286 Y HN 0.689 nan 8.280 nan 0.000 0.478 287 A N 1.030 123.717 122.820 -0.221 0.000 2.427 287 A HA 0.739 4.941 4.320 -0.197 0.000 0.298 287 A C -1.248 176.337 177.584 0.001 0.000 1.036 287 A CA -0.662 51.309 52.037 -0.110 0.000 0.701 287 A CB 1.239 20.242 19.000 0.005 0.000 1.250 287 A HN 0.540 nan 8.150 nan 0.000 0.412 288 S N 1.625 117.457 115.700 0.220 0.000 2.449 288 S HA 0.690 5.042 4.470 -0.197 0.000 0.310 288 S C -0.537 174.275 174.600 0.355 0.000 1.096 288 S CA -0.261 58.097 58.200 0.264 0.000 1.095 288 S CB 0.370 63.822 63.200 0.419 0.000 1.007 288 S HN 0.516 nan 8.310 nan 0.000 0.474 289 F N 2.166 122.202 119.950 0.142 0.000 2.380 289 F HA 0.376 4.781 4.527 -0.203 0.000 0.319 289 F C 1.012 176.873 175.800 0.103 0.000 1.113 289 F CA -1.192 56.872 58.000 0.106 0.000 1.056 289 F CB 0.938 39.990 39.000 0.087 0.000 1.289 289 F HN 0.524 nan 8.300 nan 0.000 0.515 290 D N 0.152 120.717 120.400 0.276 0.000 2.487 290 D HA 0.189 4.711 4.640 -0.197 0.000 0.262 290 D C 1.085 177.504 176.300 0.199 0.000 1.130 290 D CA -0.397 53.720 54.000 0.195 0.000 1.038 290 D CB 0.716 41.582 40.800 0.110 0.000 1.142 290 D HN 0.585 nan 8.370 nan 0.000 0.575 291 G N 0.059 108.969 108.800 0.182 0.000 2.547 291 G HA2 -0.297 3.545 3.960 -0.197 0.000 0.221 291 G HA3 -0.297 3.545 3.960 -0.197 0.000 0.221 291 G C 0.790 175.769 174.900 0.132 0.000 1.140 291 G CA 1.572 46.769 45.100 0.160 0.000 0.760 291 G HN 0.748 nan 8.290 nan 0.000 0.583 292 D N -0.937 119.527 120.400 0.106 0.000 2.463 292 D HA 0.410 4.932 4.640 -0.197 0.000 0.224 292 D C 1.154 177.458 176.300 0.006 0.000 1.174 292 D CA 0.185 54.225 54.000 0.067 0.000 0.829 292 D CB -0.348 40.499 40.800 0.079 0.000 0.993 292 D HN 0.667 nan 8.370 nan 0.000 0.497 293 A N 1.892 124.705 122.820 -0.012 0.000 2.745 293 A HA -0.213 3.989 4.320 -0.197 0.000 0.296 293 A C 0.726 178.202 177.584 -0.179 0.000 1.500 293 A CA 1.263 53.188 52.037 -0.186 0.000 0.766 293 A CB -2.194 16.616 19.000 -0.318 0.000 1.030 293 A HN 0.530 nan 8.150 nan 0.000 0.489 294 D N -1.495 118.854 120.400 -0.085 0.000 2.431 294 D HA 0.204 4.726 4.640 -0.197 0.000 0.213 294 D C 0.523 176.767 176.300 -0.093 0.000 1.130 294 D CA 0.187 54.149 54.000 -0.063 0.000 0.834 294 D CB 0.146 40.960 40.800 0.023 0.000 0.985 294 D HN 0.673 nan 8.370 nan 0.000 0.504 295 R N -0.059 120.374 120.500 -0.112 0.000 2.621 295 R HA 0.605 4.826 4.340 -0.197 0.000 0.284 295 R C -1.660 174.672 176.300 0.052 0.000 0.998 295 R CA -1.021 55.017 56.100 -0.104 0.000 0.895 295 R CB 2.374 32.517 30.300 -0.260 0.000 1.195 295 R HN 0.018 nan 8.270 nan 0.000 0.450 296 L N 3.264 124.570 121.223 0.138 0.000 2.386 296 L HA 0.615 4.837 4.340 -0.197 0.000 0.271 296 L C -1.420 175.581 176.870 0.218 0.000 0.993 296 L CA -0.641 54.337 54.840 0.231 0.000 0.819 296 L CB 1.911 44.121 42.059 0.250 0.000 1.294 296 L HN 0.513 nan 8.230 nan 0.000 0.414 297 I N 4.155 124.877 120.570 0.252 0.000 2.512 297 I HA 0.317 4.369 4.170 -0.197 0.000 0.287 297 I C -0.697 175.597 176.117 0.296 0.000 1.069 297 I CA -0.218 61.232 61.300 0.251 0.000 1.056 297 I CB 1.594 39.751 38.000 0.263 0.000 1.229 297 I HN 0.617 nan 8.210 nan 0.000 0.429 298 C N 6.319 125.734 119.300 0.192 0.000 2.407 298 C HA 0.895 5.237 4.460 -0.197 0.000 0.366 298 C C -0.423 174.607 174.990 0.066 0.000 1.213 298 C CA -0.215 58.821 59.018 0.030 0.000 2.011 298 C CB 1.461 29.223 27.740 0.037 0.000 2.306 298 C HN 0.779 nan 8.230 nan 0.000 0.527 299 Y N -1.095 119.184 120.300 -0.034 0.000 2.774 299 Y HA 0.670 5.101 4.550 -0.198 0.000 0.346 299 Y C -1.053 174.858 175.900 0.018 0.000 1.222 299 Y CA -1.667 56.300 58.100 -0.221 0.000 1.088 299 Y CB 0.462 38.654 38.460 -0.446 0.000 1.354 299 Y HN 0.813 nan 8.280 nan 0.000 0.455 300 Y N -0.636 119.596 120.300 -0.112 0.000 2.656 300 Y HA 0.628 5.057 4.550 -0.202 0.000 0.334 300 Y C -1.768 174.113 175.900 -0.033 0.000 1.179 300 Y CA -1.380 56.738 58.100 0.030 0.000 1.050 300 Y CB 1.867 40.286 38.460 -0.069 0.000 1.308 300 Y HN 0.907 nan 8.280 nan 0.000 0.456 301 Q N 2.956 122.816 119.800 0.100 0.000 2.293 301 Q HA 0.409 4.630 4.340 -0.197 0.000 0.261 301 Q C -0.958 175.061 176.000 0.031 0.000 0.960 301 Q CA -0.919 54.868 55.803 -0.027 0.000 0.882 301 Q CB 1.134 29.937 28.738 0.108 0.000 1.275 301 Q HN 0.835 nan 8.270 nan 0.000 0.445 302 N N 2.584 121.227 118.700 -0.095 0.000 2.476 302 N HA 0.099 4.721 4.740 -0.197 0.000 0.287 302 N C 0.070 175.606 175.510 0.043 0.000 1.262 302 N CA -0.396 52.674 53.050 0.034 0.000 0.980 302 N CB 0.257 38.730 38.487 -0.022 0.000 1.163 302 N HN 0.530 nan 8.380 nan 0.000 0.592 303 N N -0.736 117.994 118.700 0.050 0.000 2.585 303 N HA -0.067 4.554 4.740 -0.197 0.000 0.188 303 N C -0.588 174.934 175.510 0.019 0.000 1.102 303 N CA 0.692 53.763 53.050 0.035 0.000 0.920 303 N CB -0.211 38.296 38.487 0.032 0.000 0.963 303 N HN 0.538 nan 8.380 nan 0.000 0.447 304 D N 0.013 120.418 120.400 0.007 0.000 2.462 304 D HA 0.119 4.640 4.640 -0.197 0.000 0.221 304 D C -0.015 176.284 176.300 -0.002 0.000 1.173 304 D CA -0.218 53.782 54.000 0.000 0.000 0.831 304 D CB 0.011 40.806 40.800 -0.007 0.000 1.001 304 D HN -0.004 nan 8.370 nan 0.000 0.499 305 N N 0.820 119.523 118.700 0.005 0.000 2.753 305 N HA -0.217 4.405 4.740 -0.197 0.000 0.251 305 N C 0.258 175.768 175.510 0.000 0.000 1.097 305 N CA 0.722 53.778 53.050 0.010 0.000 0.786 305 N CB -1.166 37.327 38.487 0.011 0.000 1.137 305 N HN 0.407 nan 8.380 nan 0.000 0.566 306 K N 0.334 120.720 120.400 -0.024 0.000 2.174 306 K HA 0.265 4.466 4.320 -0.197 0.000 0.275 306 K C -0.291 176.276 176.600 -0.055 0.000 1.015 306 K CA -0.558 55.711 56.287 -0.029 0.000 0.933 306 K CB 0.434 32.903 32.500 -0.052 0.000 1.025 306 K HN -0.010 nan 8.250 nan 0.000 0.463 307 F N 4.339 124.188 119.950 -0.168 0.000 2.467 307 F HA 0.195 4.609 4.527 -0.188 0.000 0.362 307 F C -0.491 175.150 175.800 -0.265 0.000 1.090 307 F CA -0.114 57.764 58.000 -0.204 0.000 1.202 307 F CB 0.567 39.452 39.000 -0.191 0.000 1.113 307 F HN 0.274 nan 8.300 nan 0.000 0.541 308 K N 8.027 127.848 120.400 -0.965 0.000 2.367 308 K HA 0.291 4.493 4.320 -0.197 0.000 0.263 308 K C -1.141 174.889 176.600 -0.950 0.000 1.000 308 K CA -0.877 54.886 56.287 -0.875 0.000 0.891 308 K CB 1.568 33.372 32.500 -1.160 0.000 1.117 308 K HN 0.649 nan 8.250 nan 0.000 0.443 309 L N 3.869 124.734 121.223 -0.597 0.000 2.410 309 L HA 0.225 4.447 4.340 -0.197 0.000 0.273 309 L C -0.566 176.145 176.870 -0.265 0.000 1.152 309 L CA 0.253 54.902 54.840 -0.318 0.000 0.855 309 L CB 0.167 42.251 42.059 0.040 0.000 1.129 309 L HN 0.543 nan 8.230 nan 0.000 0.463 310 L N 5.675 126.770 121.223 -0.213 0.000 2.502 310 L HA 0.325 4.546 4.340 -0.197 0.000 0.247 310 L C -0.465 176.346 176.870 -0.098 0.000 1.180 310 L CA -0.780 53.865 54.840 -0.326 0.000 0.956 310 L CB 0.536 42.205 42.059 -0.650 0.000 1.282 310 L HN 0.694 nan 8.230 nan 0.000 0.470 311 D N 0.553 120.938 120.400 -0.024 0.000 2.440 311 D HA 0.129 4.651 4.640 -0.197 0.000 0.269 311 D C 1.502 177.834 176.300 0.053 0.000 1.249 311 D CA 0.017 54.052 54.000 0.058 0.000 1.055 311 D CB 0.568 41.421 40.800 0.089 0.000 1.104 311 D HN 0.176 nan 8.370 nan 0.000 0.561 312 G N -0.720 108.140 108.800 0.099 0.000 2.547 312 G HA2 -0.322 3.519 3.960 -0.197 0.000 0.221 312 G HA3 -0.322 3.519 3.960 -0.197 0.000 0.221 312 G C 1.046 175.960 174.900 0.024 0.000 1.140 312 G CA 1.196 46.363 45.100 0.112 0.000 0.760 312 G HN 0.590 nan 8.290 nan 0.000 0.583 313 D N -0.030 120.431 120.400 0.102 0.000 2.277 313 D HA 0.001 4.523 4.640 -0.197 0.000 0.208 313 D C 2.367 178.758 176.300 0.153 0.000 0.962 313 D CA 0.423 54.499 54.000 0.127 0.000 0.865 313 D CB 0.011 40.912 40.800 0.169 0.000 0.939 313 D HN 0.179 nan 8.370 nan 0.000 0.510 314 K N 0.761 121.243 120.400 0.136 0.000 2.155 314 K HA 0.017 4.219 4.320 -0.197 0.000 0.203 314 K C 2.313 179.064 176.600 0.251 0.000 1.052 314 K CA 0.170 56.579 56.287 0.202 0.000 0.948 314 K CB -0.139 32.320 32.500 -0.068 0.000 0.728 314 K HN 0.248 nan 8.250 nan 0.000 0.448 315 L N 1.076 122.260 121.223 -0.065 0.000 2.005 315 L HA -0.179 4.043 4.340 -0.197 0.000 0.207 315 L C 2.599 178.963 176.870 -0.845 0.000 1.072 315 L CA 1.644 56.142 54.840 -0.571 0.000 0.744 315 L CB -0.803 40.743 42.059 -0.856 0.000 0.895 315 L HN 0.185 nan 8.230 nan 0.000 0.433 316 S N -0.764 114.600 115.700 -0.559 0.000 2.368 316 S HA -0.186 4.165 4.470 -0.197 0.000 0.225 316 S C 2.016 176.629 174.600 0.021 0.000 1.030 316 S CA 1.561 59.683 58.200 -0.129 0.000 0.999 316 S CB -1.130 62.168 63.200 0.163 0.000 0.844 316 S HN 0.583 nan 8.310 nan 0.000 0.459 317 T N 0.521 115.117 114.554 0.070 0.000 2.867 317 T HA 0.068 4.300 4.350 -0.197 0.000 0.268 317 T C 1.699 176.486 174.700 0.144 0.000 1.057 317 T CA 0.973 63.201 62.100 0.213 0.000 1.136 317 T CB -0.647 68.443 68.868 0.369 0.000 0.874 317 T HN 0.272 nan 8.240 nan 0.000 0.466 318 L N 0.336 121.513 121.223 -0.077 0.000 2.005 318 L HA 0.200 4.422 4.340 -0.197 0.000 0.207 318 L C 2.303 179.103 176.870 -0.117 0.000 1.072 318 L CA 1.561 56.208 54.840 -0.321 0.000 0.744 318 L CB -0.890 40.602 42.059 -0.945 0.000 0.895 318 L HN 0.320 nan 8.230 nan 0.000 0.433 319 F N -0.376 119.514 119.950 -0.100 0.000 2.171 319 F HA -0.242 4.215 4.527 -0.116 0.000 0.300 319 F C 2.491 178.276 175.800 -0.024 0.000 1.090 319 F CA 0.495 58.474 58.000 -0.036 0.000 1.293 319 F CB -0.568 38.485 39.000 0.087 0.000 1.013 319 F HN 0.284 nan 8.300 nan 0.000 0.486 320 A N 0.299 123.217 122.820 0.164 0.000 1.902 320 A HA -0.197 4.004 4.320 -0.197 0.000 0.217 320 A C 2.010 179.576 177.584 -0.030 0.000 1.181 320 A CA 1.459 53.511 52.037 0.024 0.000 0.623 320 A CB -0.974 18.043 19.000 0.028 0.000 0.818 320 A HN 0.355 nan 8.150 nan 0.000 0.443 321 L N -1.348 119.909 121.223 0.055 0.000 2.012 321 L HA -0.127 4.095 4.340 -0.197 0.000 0.210 321 L C 2.203 179.079 176.870 0.009 0.000 1.073 321 L CA 2.460 57.328 54.840 0.046 0.000 0.748 321 L CB -0.848 41.291 42.059 0.133 0.000 0.891 321 L HN 0.428 nan 8.230 nan 0.000 0.431 322 F N -0.090 119.785 119.950 -0.125 0.000 2.043 322 F HA -0.279 4.112 4.527 -0.227 0.000 0.297 322 F C 2.135 177.761 175.800 -0.289 0.000 1.121 322 F CA 2.186 60.071 58.000 -0.192 0.000 1.199 322 F CB -0.661 38.188 39.000 -0.252 0.000 0.968 322 F HN 0.076 nan 8.300 nan 0.000 0.478 323 L N 0.052 121.007 121.223 -0.447 0.000 2.013 323 L HA -0.297 3.925 4.340 -0.197 0.000 0.212 323 L C 2.689 179.092 176.870 -0.778 0.000 1.073 323 L CA 2.069 56.487 54.840 -0.704 0.000 0.753 323 L CB -1.007 40.699 42.059 -0.589 0.000 0.890 323 L HN 0.344 nan 8.230 nan 0.000 0.432 324 Q N -0.600 118.864 119.800 -0.561 0.000 2.170 324 Q HA -0.240 3.981 4.340 -0.197 0.000 0.203 324 Q C 2.259 178.129 176.000 -0.217 0.000 0.976 324 Q CA 1.270 56.828 55.803 -0.410 0.000 0.858 324 Q CB 0.105 28.699 28.738 -0.240 0.000 0.907 324 Q HN 0.463 nan 8.270 nan 0.000 0.433 325 Q N 0.139 119.810 119.800 -0.215 0.000 2.119 325 Q HA -0.093 4.129 4.340 -0.197 0.000 0.201 325 Q C 2.192 178.125 176.000 -0.112 0.000 0.972 325 Q CA 0.986 56.722 55.803 -0.111 0.000 0.847 325 Q CB -0.079 28.635 28.738 -0.040 0.000 0.903 325 Q HN 0.476 nan 8.270 nan 0.000 0.433 326 L N -0.793 120.267 121.223 -0.272 0.000 2.056 326 L HA -0.109 4.113 4.340 -0.197 0.000 0.207 326 L C 2.344 179.270 176.870 0.093 0.000 1.078 326 L CA 0.989 55.725 54.840 -0.173 0.000 0.749 326 L CB -0.596 41.245 42.059 -0.363 0.000 0.901 326 L HN 0.155 nan 8.230 nan 0.000 0.433 327 F N 0.667 120.516 119.950 -0.168 0.000 2.120 327 F HA -0.276 4.147 4.527 -0.173 0.000 0.300 327 F C 2.521 178.273 175.800 -0.079 0.000 1.095 327 F CA 0.880 58.813 58.000 -0.112 0.000 1.249 327 F CB -0.213 38.725 39.000 -0.104 0.000 0.995 327 F HN 0.033 nan 8.300 nan 0.000 0.480 328 K N -0.184 120.293 120.400 0.127 0.000 2.281 328 K HA -0.194 4.008 4.320 -0.197 0.000 0.203 328 K C 1.664 178.286 176.600 0.035 0.000 1.046 328 K CA 0.921 57.242 56.287 0.056 0.000 0.938 328 K CB -0.153 32.365 32.500 0.030 0.000 0.737 328 K HN 0.314 nan 8.250 nan 0.000 0.458 329 Q N 0.338 120.163 119.800 0.040 0.000 2.425 329 Q HA 0.044 4.266 4.340 -0.197 0.000 0.204 329 Q C 0.377 176.396 176.000 0.031 0.000 0.933 329 Q CA 0.374 56.197 55.803 0.032 0.000 0.939 329 Q CB 0.047 28.808 28.738 0.038 0.000 1.044 329 Q HN 0.338 nan 8.270 nan 0.000 0.513 330 I N -2.229 118.346 120.570 0.009 0.000 2.441 330 I HA 0.337 4.389 4.170 -0.197 0.000 0.295 330 I C -0.168 175.910 176.117 -0.065 0.000 0.994 330 I CA -1.497 59.794 61.300 -0.015 0.000 1.144 330 I CB 1.115 39.059 38.000 -0.093 0.000 1.314 330 I HN -0.300 nan 8.210 nan 0.000 0.445 331 D N 8.220 128.605 120.400 -0.024 0.000 2.368 331 D HA 0.070 4.592 4.640 -0.197 0.000 0.268 331 D C -1.440 174.776 176.300 -0.140 0.000 1.298 331 D CA -1.592 52.381 54.000 -0.044 0.000 0.938 331 D CB 1.165 41.984 40.800 0.033 0.000 1.101 331 D HN 0.457 nan 8.370 nan 0.000 0.509 332 P HA -0.125 nan 4.420 nan 0.000 0.222 332 P C 0.997 178.218 177.300 -0.132 0.000 1.147 332 P CA 0.980 63.987 63.100 -0.154 0.000 0.790 332 P CB -0.044 31.593 31.700 -0.105 0.000 0.780 333 T N -4.167 110.333 114.554 -0.090 0.000 3.148 333 T HA 0.126 4.358 4.350 -0.197 0.000 0.253 333 T C 1.578 176.233 174.700 -0.075 0.000 1.134 333 T CA 0.397 62.457 62.100 -0.067 0.000 1.051 333 T CB -0.238 68.608 68.868 -0.036 0.000 0.959 333 T HN 0.021 nan 8.240 nan 0.000 0.525 334 K N 0.331 120.658 120.400 -0.122 0.000 2.313 334 K HA 0.468 4.670 4.320 -0.197 0.000 0.197 334 K C 0.504 176.928 176.600 -0.292 0.000 1.061 334 K CA 0.133 56.337 56.287 -0.139 0.000 0.980 334 K CB 0.829 33.286 32.500 -0.072 0.000 0.888 334 K HN 0.455 nan 8.250 nan 0.000 0.502 335 I N 0.890 121.233 120.570 -0.378 0.000 2.722 335 I HA 0.081 4.133 4.170 -0.197 0.000 0.292 335 I C -1.552 174.379 176.117 -0.309 0.000 1.267 335 I CA -0.519 60.555 61.300 -0.377 0.000 1.036 335 I CB 2.099 39.744 38.000 -0.592 0.000 1.281 335 I HN -0.019 nan 8.210 nan 0.000 0.423 336 S N 7.975 123.545 115.700 -0.217 0.000 2.456 336 S HA 0.817 5.168 4.470 -0.197 0.000 0.316 336 S C -1.086 173.417 174.600 -0.162 0.000 1.089 336 S CA -0.604 57.487 58.200 -0.181 0.000 1.101 336 S CB 1.092 64.228 63.200 -0.106 0.000 0.995 336 S HN 0.538 nan 8.310 nan 0.000 0.468 337 L N 3.959 125.055 121.223 -0.213 0.000 2.436 337 L HA 0.568 4.790 4.340 -0.197 0.000 0.268 337 L C -0.420 176.509 176.870 0.098 0.000 0.974 337 L CA -0.804 53.976 54.840 -0.100 0.000 0.826 337 L CB 1.995 43.912 42.059 -0.237 0.000 1.291 337 L HN 0.879 nan 8.230 nan 0.000 0.406 338 N N 3.427 122.237 118.700 0.183 0.000 2.361 338 N HA 0.752 5.374 4.740 -0.197 0.000 0.302 338 N C -1.225 174.434 175.510 0.249 0.000 1.074 338 N CA -0.820 52.377 53.050 0.245 0.000 0.850 338 N CB 2.598 41.208 38.487 0.204 0.000 1.228 338 N HN 0.399 nan 8.380 nan 0.000 0.491 339 I N 0.218 120.870 120.570 0.138 0.000 2.607 339 I HA 0.565 4.617 4.170 -0.197 0.000 0.305 339 I C 0.440 176.392 176.117 -0.276 0.000 0.995 339 I CA -0.975 60.281 61.300 -0.075 0.000 1.148 339 I CB 2.073 39.946 38.000 -0.212 0.000 1.323 339 I HN 0.730 nan 8.210 nan 0.000 0.461 340 G N 3.099 111.515 108.800 -0.640 0.000 2.659 340 G HA2 0.639 4.481 3.960 -0.197 0.000 0.296 340 G HA3 0.639 4.481 3.960 -0.197 0.000 0.296 340 G C -1.705 172.803 174.900 -0.653 0.000 1.369 340 G CA -0.403 43.964 45.100 -1.222 0.000 0.937 340 G HN 0.320 nan 8.290 nan 0.000 0.485 341 V N 1.077 120.741 119.914 -0.416 0.000 2.448 341 V HA 0.550 4.552 4.120 -0.197 0.000 0.295 341 V C -0.235 175.813 176.094 -0.076 0.000 1.025 341 V CA -0.699 61.516 62.300 -0.142 0.000 0.859 341 V CB 1.521 33.315 31.823 -0.049 0.000 0.988 341 V HN 0.596 nan 8.190 nan 0.000 0.431 342 V N 5.720 125.659 119.914 0.041 0.000 2.459 342 V HA 0.577 4.579 4.120 -0.197 0.000 0.295 342 V C -0.142 176.041 176.094 0.150 0.000 1.029 342 V CA -0.461 61.894 62.300 0.092 0.000 0.874 342 V CB 1.489 33.383 31.823 0.118 0.000 0.985 342 V HN 1.003 nan 8.190 nan 0.000 0.438 343 Q N 1.989 121.854 119.800 0.107 0.000 2.892 343 Q HA 0.772 4.994 4.340 -0.197 0.000 0.307 343 Q C -0.543 175.504 176.000 0.077 0.000 1.039 343 Q CA -0.965 54.908 55.803 0.117 0.000 0.792 343 Q CB 2.357 31.141 28.738 0.076 0.000 1.504 343 Q HN 0.811 nan 8.270 nan 0.000 0.487 344 T N -3.782 110.813 114.554 0.068 0.000 2.858 344 T HA 0.619 4.850 4.350 -0.197 0.000 0.285 344 T C 0.638 175.265 174.700 -0.122 0.000 1.052 344 T CA -0.196 61.907 62.100 0.005 0.000 1.009 344 T CB 1.229 70.167 68.868 0.116 0.000 1.241 344 T HN 0.625 nan 8.240 nan 0.000 0.542 345 A N -0.610 121.994 122.820 -0.359 0.000 2.125 345 A HA 0.048 4.250 4.320 -0.197 0.000 0.219 345 A C 1.658 178.925 177.584 -0.528 0.000 1.156 345 A CA 1.003 52.625 52.037 -0.691 0.000 0.671 345 A CB -1.374 16.630 19.000 -1.660 0.000 0.794 345 A HN 0.851 nan 8.150 nan 0.000 0.459 346 Y N -0.095 120.129 120.300 -0.127 0.000 2.583 346 Y HA 0.264 4.694 4.550 -0.201 0.000 0.293 346 Y C 1.630 177.365 175.900 -0.275 0.000 1.157 346 Y CA -0.029 57.923 58.100 -0.248 0.000 1.315 346 Y CB -0.247 38.189 38.460 -0.040 0.000 1.021 346 Y HN 0.326 nan 8.280 nan 0.000 0.536 347 A N 1.006 123.808 122.820 -0.029 0.000 2.477 347 A HA 0.032 4.233 4.320 -0.197 0.000 0.246 347 A C 0.028 177.630 177.584 0.029 0.000 1.078 347 A CA -0.424 51.633 52.037 0.034 0.000 0.770 347 A CB -0.216 18.808 19.000 0.041 0.000 1.011 347 A HN 0.476 nan 8.150 nan 0.000 0.494 348 N N 1.602 120.375 118.700 0.120 0.000 2.454 348 N HA 0.249 4.871 4.740 -0.197 0.000 0.260 348 N C 1.507 177.082 175.510 0.108 0.000 1.218 348 N CA 0.996 54.157 53.050 0.185 0.000 0.904 348 N CB 0.791 39.411 38.487 0.221 0.000 1.065 348 N HN 0.609 nan 8.380 nan 0.000 0.462 349 G N 1.467 110.345 108.800 0.130 0.000 2.469 349 G HA2 -0.272 3.569 3.960 -0.197 0.000 0.220 349 G HA3 -0.272 3.569 3.960 -0.197 0.000 0.220 349 G C 1.285 176.200 174.900 0.025 0.000 1.136 349 G CA 0.929 46.074 45.100 0.075 0.000 0.759 349 G HN 0.604 nan 8.290 nan 0.000 0.562 350 S N 0.710 116.437 115.700 0.044 0.000 2.442 350 S HA -0.130 4.222 4.470 -0.197 0.000 0.236 350 S C 2.691 177.103 174.600 -0.313 0.000 1.007 350 S CA 1.487 59.687 58.200 -0.000 0.000 0.965 350 S CB -0.189 63.112 63.200 0.169 0.000 0.773 350 S HN 0.704 nan 8.310 nan 0.000 0.504 351 S N 1.412 116.865 115.700 -0.412 0.000 2.377 351 S HA -0.082 4.270 4.470 -0.197 0.000 0.223 351 S C 1.872 176.304 174.600 -0.281 0.000 1.030 351 S CA 1.304 59.062 58.200 -0.738 0.000 0.970 351 S CB -1.003 61.996 63.200 -0.335 0.000 0.830 351 S HN 0.424 nan 8.310 nan 0.000 0.473 352 T N 2.450 116.927 114.554 -0.128 0.000 2.746 352 T HA 0.008 4.240 4.350 -0.197 0.000 0.267 352 T C 1.837 176.507 174.700 -0.049 0.000 1.039 352 T CA 1.262 63.326 62.100 -0.059 0.000 1.142 352 T CB -0.223 68.627 68.868 -0.030 0.000 0.866 352 T HN 0.280 nan 8.240 nan 0.000 0.444 353 K N 0.596 120.970 120.400 -0.043 0.000 2.097 353 K HA -0.044 4.158 4.320 -0.197 0.000 0.206 353 K C 2.034 178.636 176.600 0.002 0.000 1.049 353 K CA 1.080 57.360 56.287 -0.012 0.000 0.933 353 K CB -0.662 31.846 32.500 0.013 0.000 0.717 353 K HN 0.503 nan 8.250 nan 0.000 0.442 354 Y N 1.804 122.007 120.300 -0.162 0.000 2.145 354 Y HA -0.242 4.171 4.550 -0.228 0.000 0.286 354 Y C 2.078 177.930 175.900 -0.080 0.000 1.145 354 Y CA 1.294 59.322 58.100 -0.121 0.000 1.148 354 Y CB -0.395 37.920 38.460 -0.241 0.000 0.981 354 Y HN -0.234 nan 8.280 nan 0.000 0.507 355 V N 0.713 120.565 119.914 -0.102 0.000 2.295 355 V HA -0.286 3.716 4.120 -0.197 0.000 0.246 355 V C 2.181 178.180 176.094 -0.160 0.000 1.049 355 V CA 2.363 64.562 62.300 -0.167 0.000 1.024 355 V CB -0.657 31.133 31.823 -0.056 0.000 0.648 355 V HN 0.428 nan 8.190 nan 0.000 0.447 356 E N 0.013 120.154 120.200 -0.098 0.000 2.028 356 E HA -0.184 4.048 4.350 -0.197 0.000 0.190 356 E C 1.941 178.494 176.600 -0.079 0.000 0.984 356 E CA 1.481 57.838 56.400 -0.072 0.000 0.800 356 E CB -0.143 29.533 29.700 -0.039 0.000 0.758 356 E HN 0.608 nan 8.360 nan 0.000 0.448 357 D N -0.206 120.148 120.400 -0.077 0.000 2.213 357 D HA -0.049 4.473 4.640 -0.197 0.000 0.205 357 D C 1.945 178.187 176.300 -0.096 0.000 0.961 357 D CA 0.635 54.598 54.000 -0.061 0.000 0.853 357 D CB 0.237 41.024 40.800 -0.021 0.000 0.967 357 D HN 0.037 nan 8.370 nan 0.000 0.496 358 V N 0.597 120.398 119.914 -0.188 0.000 2.521 358 V HA 0.020 4.021 4.120 -0.197 0.000 0.239 358 V C 2.463 178.381 176.094 -0.294 0.000 1.053 358 V CA 0.475 62.630 62.300 -0.242 0.000 1.073 358 V CB -0.111 31.514 31.823 -0.330 0.000 0.746 358 V HN 0.077 nan 8.190 nan 0.000 0.476 359 L N -0.391 120.575 121.223 -0.429 0.000 2.179 359 L HA 0.063 4.285 4.340 -0.197 0.000 0.208 359 L C 0.968 177.732 176.870 -0.176 0.000 1.096 359 L CA 0.689 55.345 54.840 -0.307 0.000 0.779 359 L CB -0.298 41.560 42.059 -0.335 0.000 0.922 359 L HN 0.302 nan 8.230 nan 0.000 0.443 360 K N 0.211 120.518 120.400 -0.155 0.000 3.161 360 K HA -0.171 4.030 4.320 -0.197 0.000 0.270 360 K C -0.757 175.800 176.600 -0.072 0.000 1.115 360 K CA 0.500 56.733 56.287 -0.091 0.000 0.789 360 K CB -1.897 30.563 32.500 -0.066 0.000 1.256 360 K HN 0.139 nan 8.250 nan 0.000 0.492 361 I N 0.680 121.196 120.570 -0.091 0.000 2.530 361 I HA 0.318 4.370 4.170 -0.197 0.000 0.297 361 I C -2.073 174.005 176.117 -0.065 0.000 1.011 361 I CA -2.568 58.685 61.300 -0.078 0.000 1.107 361 I CB 1.256 39.183 38.000 -0.121 0.000 1.285 361 I HN -0.136 nan 8.210 nan 0.000 0.436 362 P HA 0.145 nan 4.420 nan 0.000 0.266 362 P C -1.086 176.174 177.300 -0.066 0.000 1.195 362 P CA 0.031 63.138 63.100 0.012 0.000 0.768 362 P CB 0.403 32.210 31.700 0.179 0.000 0.838 363 V N 4.750 124.656 119.914 -0.014 0.000 2.735 363 V HA 0.580 4.582 4.120 -0.197 0.000 0.310 363 V C 0.004 176.114 176.094 0.028 0.000 1.061 363 V CA -0.649 61.637 62.300 -0.025 0.000 0.913 363 V CB 2.227 34.037 31.823 -0.021 0.000 1.005 363 V HN 0.442 nan 8.190 nan 0.000 0.428 364 R N 1.458 121.978 120.500 0.034 0.000 2.686 364 R HA 0.569 4.790 4.340 -0.197 0.000 0.283 364 R C -1.330 174.992 176.300 0.036 0.000 0.978 364 R CA -0.411 55.727 56.100 0.064 0.000 0.897 364 R CB 1.752 32.133 30.300 0.136 0.000 1.192 364 R HN 0.769 nan 8.270 nan 0.000 0.457 365 C N 2.574 121.882 119.300 0.013 0.000 2.322 365 C HA 0.752 5.094 4.460 -0.197 0.000 0.324 365 C C 0.468 175.445 174.990 -0.021 0.000 1.284 365 C CA 0.035 59.042 59.018 -0.019 0.000 1.606 365 C CB 0.322 28.022 27.740 -0.065 0.000 2.251 365 C HN 0.917 nan 8.230 nan 0.000 0.502 366 T N 4.027 118.573 114.554 -0.012 0.000 2.888 366 T HA 0.735 4.967 4.350 -0.197 0.000 0.288 366 T C -3.054 171.608 174.700 -0.064 0.000 1.063 366 T CA -1.675 60.415 62.100 -0.017 0.000 1.010 366 T CB 1.419 70.319 68.868 0.054 0.000 1.214 366 T HN 0.402 nan 8.240 nan 0.000 0.533 367 P HA 0.262 nan 4.420 nan 0.000 0.271 367 P C -0.097 177.178 177.300 -0.041 0.000 1.233 367 P CA -0.230 62.753 63.100 -0.195 0.000 0.789 367 P CB 0.031 31.431 31.700 -0.500 0.000 0.951 368 T N 0.779 115.364 114.554 0.051 0.000 2.932 368 T HA 0.437 4.668 4.350 -0.197 0.000 0.312 368 T C 0.317 175.153 174.700 0.226 0.000 1.071 368 T CA 1.256 63.460 62.100 0.174 0.000 1.128 368 T CB -0.405 68.611 68.868 0.246 0.000 0.984 368 T HN 0.804 nan 8.240 nan 0.000 0.549 369 G N 1.189 110.104 108.800 0.191 0.000 3.435 369 G HA2 -0.014 3.828 3.960 -0.197 0.000 0.683 369 G HA3 -0.014 3.828 3.960 -0.197 0.000 0.683 369 G C 0.625 175.577 174.900 0.087 0.000 1.189 369 G CA -0.201 44.990 45.100 0.151 0.000 1.069 369 G HN 1.158 nan 8.290 nan 0.000 0.508 370 V N 1.663 121.572 119.914 -0.008 0.000 2.313 370 V HA -0.289 3.713 4.120 -0.197 0.000 0.253 370 V C 2.687 178.748 176.094 -0.055 0.000 1.070 370 V CA 2.952 65.256 62.300 0.007 0.000 1.057 370 V CB -0.589 31.233 31.823 -0.003 0.000 0.653 370 V HN 0.984 nan 8.190 nan 0.000 0.450 371 K N -0.772 119.553 120.400 -0.126 0.000 2.074 371 K HA -0.274 3.928 4.320 -0.197 0.000 0.209 371 K C 2.244 178.748 176.600 -0.159 0.000 1.048 371 K CA 2.178 58.351 56.287 -0.190 0.000 0.926 371 K CB -0.397 31.916 32.500 -0.311 0.000 0.713 371 K HN 0.761 nan 8.250 nan 0.000 0.444 372 H N 0.044 119.109 119.070 -0.008 0.000 2.357 372 H HA -0.077 4.360 4.556 -0.199 0.000 0.301 372 H C 2.198 177.529 175.328 0.004 0.000 1.082 372 H CA 1.338 57.395 56.048 0.015 0.000 1.342 372 H CB -0.038 29.731 29.762 0.012 0.000 1.389 372 H HN 0.140 nan 8.280 nan 0.000 0.511 373 L N 0.024 121.275 121.223 0.048 0.000 2.109 373 L HA -0.131 4.090 4.340 -0.197 0.000 0.207 373 L C 2.666 179.269 176.870 -0.444 0.000 1.086 373 L CA 1.202 55.979 54.840 -0.105 0.000 0.760 373 L CB -0.829 41.214 42.059 -0.027 0.000 0.910 373 L HN 0.369 nan 8.230 nan 0.000 0.437 374 H N -1.002 117.666 119.070 -0.669 0.000 2.353 374 H HA -0.233 4.205 4.556 -0.197 0.000 0.300 374 H C 2.324 177.498 175.328 -0.257 0.000 1.090 374 H CA 2.174 57.778 56.048 -0.739 0.000 1.327 374 H CB 0.119 29.620 29.762 -0.435 0.000 1.383 374 H HN 0.436 nan 8.280 nan 0.000 0.508 375 H N 0.564 119.581 119.070 -0.089 0.000 2.289 375 H HA -0.145 4.293 4.556 -0.197 0.000 0.296 375 H C 2.349 177.635 175.328 -0.070 0.000 1.091 375 H CA 2.432 58.461 56.048 -0.032 0.000 1.274 375 H CB -0.131 29.638 29.762 0.012 0.000 1.364 375 H HN 0.340 nan 8.280 nan 0.000 0.490 376 E N 0.275 120.427 120.200 -0.081 0.000 2.110 376 E HA -0.076 4.156 4.350 -0.197 0.000 0.193 376 E C 2.232 178.835 176.600 0.005 0.000 0.988 376 E CA 1.229 57.590 56.400 -0.065 0.000 0.804 376 E CB -0.650 29.085 29.700 0.058 0.000 0.745 376 E HN 0.554 nan 8.360 nan 0.000 0.458 377 A N 0.718 123.493 122.820 -0.075 0.000 2.019 377 A HA -0.192 4.010 4.320 -0.197 0.000 0.219 377 A C 1.878 179.480 177.584 0.030 0.000 1.164 377 A CA 1.565 53.615 52.037 0.021 0.000 0.644 377 A CB -0.545 18.397 19.000 -0.096 0.000 0.805 377 A HN 0.364 nan 8.150 nan 0.000 0.449 378 E N 0.168 120.273 120.200 -0.158 0.000 2.409 378 E HA -0.096 4.136 4.350 -0.197 0.000 0.198 378 E C 0.490 177.017 176.600 -0.123 0.000 1.024 378 E CA 0.353 56.670 56.400 -0.139 0.000 0.861 378 E CB -0.128 29.462 29.700 -0.182 0.000 0.788 378 E HN 0.504 nan 8.360 nan 0.000 0.521 379 N N 0.075 118.668 118.700 -0.178 0.000 2.434 379 N HA 0.051 4.673 4.740 -0.197 0.000 0.196 379 N C -0.652 174.447 175.510 -0.684 0.000 1.183 379 N CA 0.568 53.363 53.050 -0.426 0.000 0.849 379 N CB 0.180 38.322 38.487 -0.574 0.000 0.992 379 N HN 0.020 nan 8.380 nan 0.000 0.460 380 F N -0.865 119.047 119.950 -0.064 0.000 2.640 380 F HA 0.323 4.741 4.527 -0.182 0.000 0.324 380 F C 1.285 177.067 175.800 -0.030 0.000 1.077 380 F CA -1.130 56.847 58.000 -0.039 0.000 0.965 380 F CB 1.137 40.115 39.000 -0.037 0.000 1.351 380 F HN -0.282 nan 8.300 nan 0.000 0.487 381 D N 0.538 121.054 120.400 0.194 0.000 2.123 381 D HA 0.058 4.579 4.640 -0.197 0.000 0.200 381 D C 0.311 176.648 176.300 0.062 0.000 0.976 381 D CA 1.827 55.900 54.000 0.122 0.000 0.831 381 D CB 0.321 41.194 40.800 0.121 0.000 0.974 381 D HN 0.184 nan 8.370 nan 0.000 0.469 382 I N 0.422 120.998 120.570 0.011 0.000 2.439 382 I HA 0.352 4.404 4.170 -0.197 0.000 0.283 382 I C 0.038 176.069 176.117 -0.144 0.000 1.023 382 I CA -0.721 60.422 61.300 -0.261 0.000 1.100 382 I CB 2.279 40.052 38.000 -0.378 0.000 1.238 382 I HN -0.215 nan 8.210 nan 0.000 0.445 383 G N 6.039 114.781 108.800 -0.096 0.000 2.468 383 G HA2 0.538 4.380 3.960 -0.197 0.000 0.315 383 G HA3 0.538 4.380 3.960 -0.197 0.000 0.315 383 G C -0.608 174.322 174.900 0.050 0.000 1.203 383 G CA -0.324 44.764 45.100 -0.019 0.000 0.962 383 G HN 0.318 nan 8.290 nan 0.000 0.476 384 V N 3.984 123.916 119.914 0.031 0.000 2.348 384 V HA 0.403 4.404 4.120 -0.197 0.000 0.270 384 V C -0.563 175.686 176.094 0.258 0.000 1.037 384 V CA -0.600 61.800 62.300 0.168 0.000 0.872 384 V CB -0.276 31.670 31.823 0.204 0.000 1.002 384 V HN 0.697 nan 8.190 nan 0.000 0.464 385 Y N 3.603 123.976 120.300 0.122 0.000 2.373 385 Y HA 0.869 5.304 4.550 -0.192 0.000 0.336 385 Y C -1.568 174.314 175.900 -0.029 0.000 0.979 385 Y CA -1.975 56.174 58.100 0.082 0.000 1.080 385 Y CB 1.430 39.895 38.460 0.009 0.000 1.190 385 Y HN 0.375 nan 8.280 nan 0.000 0.446 386 F N 1.641 121.728 119.950 0.229 0.000 2.608 386 F HA 0.452 4.892 4.527 -0.145 0.000 0.309 386 F C -0.320 175.603 175.800 0.205 0.000 1.103 386 F CA -0.949 57.162 58.000 0.185 0.000 0.954 386 F CB 2.507 41.591 39.000 0.139 0.000 1.267 386 F HN 0.567 nan 8.300 nan 0.000 0.444 387 E N 0.710 121.144 120.200 0.390 0.000 2.250 387 E HA 0.552 4.784 4.350 -0.197 0.000 0.269 387 E C 0.397 177.169 176.600 0.286 0.000 1.018 387 E CA -0.298 56.284 56.400 0.303 0.000 0.873 387 E CB 1.668 31.530 29.700 0.271 0.000 1.134 387 E HN 0.729 nan 8.360 nan 0.000 0.403 388 A N 2.443 125.397 122.820 0.223 0.000 1.986 388 A HA -0.250 3.952 4.320 -0.197 0.000 0.220 388 A C 1.586 179.259 177.584 0.149 0.000 1.171 388 A CA 2.121 54.266 52.037 0.180 0.000 0.640 388 A CB -0.819 18.280 19.000 0.166 0.000 0.811 388 A HN 0.719 nan 8.150 nan 0.000 0.451 389 N N -1.084 117.691 118.700 0.124 0.000 2.609 389 N HA 0.222 4.844 4.740 -0.197 0.000 0.190 389 N C 1.025 176.584 175.510 0.080 0.000 1.157 389 N CA 1.478 54.570 53.050 0.069 0.000 0.918 389 N CB -0.433 38.064 38.487 0.017 0.000 0.978 389 N HN 0.857 nan 8.380 nan 0.000 0.448 390 G N -1.591 107.318 108.800 0.181 0.000 2.194 390 G HA2 -0.260 3.582 3.960 -0.197 0.000 0.236 390 G HA3 -0.260 3.582 3.960 -0.197 0.000 0.236 390 G C -0.383 174.669 174.900 0.254 0.000 0.987 390 G CA -0.041 45.193 45.100 0.224 0.000 0.635 390 G HN 0.559 nan 8.290 nan 0.000 0.520 391 H N 1.162 120.344 119.070 0.186 0.000 2.764 391 H HA 0.520 4.957 4.556 -0.199 0.000 0.341 391 H C 0.838 176.157 175.328 -0.016 0.000 1.072 391 H CA 1.687 57.788 56.048 0.087 0.000 1.444 391 H CB 1.105 30.913 29.762 0.076 0.000 1.458 391 H HN 1.301 nan 8.280 nan 0.000 0.572 392 G N 1.314 110.004 108.800 -0.184 0.000 2.353 392 G HA2 0.267 4.109 3.960 -0.197 0.000 0.308 392 G HA3 0.267 4.109 3.960 -0.197 0.000 0.308 392 G C -0.968 173.078 174.900 -1.423 0.000 1.418 392 G CA -0.075 44.400 45.100 -1.041 0.000 0.966 392 G HN 0.769 nan 8.290 nan 0.000 0.638 393 T N -2.266 111.265 114.554 -1.706 0.000 2.658 393 T HA 0.640 4.872 4.350 -0.197 0.000 0.306 393 T C -1.646 172.684 174.700 -0.617 0.000 1.544 393 T CA 0.305 61.900 62.100 -0.842 0.000 0.991 393 T CB 1.418 70.023 68.868 -0.437 0.000 1.774 393 T HN 1.407 nan 8.240 nan 0.000 0.479 394 V N 2.832 122.641 119.914 -0.174 0.000 2.487 394 V HA 0.669 4.670 4.120 -0.197 0.000 0.298 394 V C -0.071 176.098 176.094 0.126 0.000 1.028 394 V CA -0.750 61.559 62.300 0.015 0.000 0.860 394 V CB 1.040 32.958 31.823 0.159 0.000 0.991 394 V HN 0.775 nan 8.190 nan 0.000 0.427 395 I N 0.482 121.138 120.570 0.143 0.000 2.693 395 I HA 0.775 4.826 4.170 -0.197 0.000 0.303 395 I C -1.370 174.833 176.117 0.143 0.000 1.025 395 I CA -0.623 60.831 61.300 0.258 0.000 1.086 395 I CB 2.135 40.276 38.000 0.236 0.000 1.268 395 I HN 0.326 nan 8.210 nan 0.000 0.440 396 F N 2.261 122.300 119.950 0.148 0.000 2.508 396 F HA 0.394 4.802 4.527 -0.199 0.000 0.325 396 F C 0.417 176.295 175.800 0.130 0.000 1.090 396 F CA -0.750 57.343 58.000 0.155 0.000 0.945 396 F CB 1.412 40.519 39.000 0.178 0.000 1.156 396 F HN 0.574 nan 8.300 nan 0.000 0.463 397 N N 4.199 123.048 118.700 0.248 0.000 2.497 397 N HA 0.079 4.701 4.740 -0.197 0.000 0.268 397 N C -2.027 173.599 175.510 0.194 0.000 1.171 397 N CA -1.130 52.022 53.050 0.169 0.000 0.948 397 N CB 1.547 40.101 38.487 0.112 0.000 1.069 397 N HN 0.216 nan 8.380 nan 0.000 0.460 398 P HA -0.194 nan 4.420 nan 0.000 0.217 398 P C 1.208 178.581 177.300 0.122 0.000 1.162 398 P CA 2.784 65.962 63.100 0.129 0.000 0.901 398 P CB 0.038 31.790 31.700 0.087 0.000 0.793 399 E N -0.367 119.891 120.200 0.097 0.000 2.058 399 E HA -0.200 4.031 4.350 -0.197 0.000 0.194 399 E C 2.162 178.827 176.600 0.108 0.000 0.997 399 E CA 1.821 58.271 56.400 0.084 0.000 0.801 399 E CB -1.751 27.983 29.700 0.056 0.000 0.746 399 E HN 0.290 nan 8.360 nan 0.000 0.450 400 A N 0.466 123.364 122.820 0.129 0.000 1.933 400 A HA -0.166 4.035 4.320 -0.197 0.000 0.218 400 A C 2.224 179.940 177.584 0.221 0.000 1.175 400 A CA 1.975 54.104 52.037 0.153 0.000 0.628 400 A CB -0.382 18.720 19.000 0.170 0.000 0.814 400 A HN 0.604 nan 8.150 nan 0.000 0.444 401 E N -0.162 120.203 120.200 0.275 0.000 2.077 401 E HA -0.226 4.005 4.350 -0.197 0.000 0.193 401 E C 2.088 178.891 176.600 0.339 0.000 0.989 401 E CA 1.438 58.035 56.400 0.328 0.000 0.800 401 E CB -0.126 29.746 29.700 0.286 0.000 0.746 401 E HN 0.623 nan 8.360 nan 0.000 0.452 402 K N 0.806 121.338 120.400 0.221 0.000 2.057 402 K HA -0.211 3.991 4.320 -0.197 0.000 0.207 402 K C 2.021 178.738 176.600 0.195 0.000 1.049 402 K CA 1.453 57.852 56.287 0.186 0.000 0.931 402 K CB 0.030 32.595 32.500 0.108 0.000 0.714 402 K HN -0.021 nan 8.250 nan 0.000 0.440 403 K N 0.632 121.121 120.400 0.149 0.000 2.009 403 K HA -0.143 4.059 4.320 -0.197 0.000 0.210 403 K C 2.198 178.875 176.600 0.129 0.000 1.049 403 K CA 1.938 58.290 56.287 0.108 0.000 0.929 403 K CB -0.250 32.281 32.500 0.051 0.000 0.714 403 K HN 0.196 nan 8.250 nan 0.000 0.440 404 I N 0.090 120.736 120.570 0.127 0.000 2.151 404 I HA -0.298 3.754 4.170 -0.197 0.000 0.243 404 I C 2.046 178.168 176.117 0.007 0.000 1.080 404 I CA 1.546 62.880 61.300 0.057 0.000 1.339 404 I CB -0.278 37.736 38.000 0.022 0.000 1.039 404 I HN 0.086 nan 8.210 nan 0.000 0.409 405 F N 0.597 120.592 119.950 0.075 0.000 2.325 405 F HA -0.151 4.258 4.527 -0.196 0.000 0.299 405 F C 2.129 177.964 175.800 0.059 0.000 1.090 405 F CA 1.064 59.095 58.000 0.052 0.000 1.392 405 F CB -0.269 38.745 39.000 0.023 0.000 1.053 405 F HN 0.080 nan 8.300 nan 0.000 0.521 406 D N -1.252 119.287 120.400 0.232 0.000 2.289 406 D HA -0.142 4.380 4.640 -0.197 0.000 0.207 406 D C 0.335 176.729 176.300 0.157 0.000 0.966 406 D CA 0.362 54.459 54.000 0.162 0.000 0.868 406 D CB -0.440 40.441 40.800 0.134 0.000 0.943 406 D HN 0.254 nan 8.370 nan 0.000 0.514 407 Y N 1.953 122.263 120.300 0.016 0.000 2.650 407 Y HA -0.034 4.397 4.550 -0.198 0.000 0.331 407 Y C 0.210 176.099 175.900 -0.018 0.000 1.165 407 Y CA -0.043 58.049 58.100 -0.013 0.000 1.473 407 Y CB 0.330 38.766 38.460 -0.040 0.000 1.224 407 Y HN -0.445 nan 8.280 nan 0.000 0.533 408 K N 9.595 129.722 120.400 -0.455 0.000 2.404 408 K HA 0.296 4.498 4.320 -0.197 0.000 0.257 408 K C -2.475 173.694 176.600 -0.719 0.000 1.026 408 K CA -1.876 54.140 56.287 -0.451 0.000 0.951 408 K CB 1.121 33.505 32.500 -0.194 0.000 1.203 408 K HN 0.562 nan 8.250 nan 0.000 0.446 409 P HA 0.069 nan 4.420 nan 0.000 0.271 409 P C -0.045 177.100 177.300 -0.259 0.000 1.233 409 P CA -0.106 62.652 63.100 -0.570 0.000 0.789 409 P CB 0.741 32.238 31.700 -0.339 0.000 0.951 410 N N 0.279 118.896 118.700 -0.138 0.000 2.204 410 N HA 0.010 4.631 4.740 -0.197 0.000 0.219 410 N C -0.246 175.234 175.510 -0.050 0.000 1.151 410 N CA -0.309 52.695 53.050 -0.077 0.000 0.867 410 N CB -0.077 38.385 38.487 -0.042 0.000 1.043 410 N HN 0.500 nan 8.380 nan 0.000 0.516 411 N N -0.054 118.616 118.700 -0.050 0.000 2.405 411 N HA 0.103 4.724 4.740 -0.197 0.000 0.274 411 N C -0.844 174.648 175.510 -0.031 0.000 1.170 411 N CA -0.306 52.726 53.050 -0.031 0.000 0.848 411 N CB 1.546 40.024 38.487 -0.015 0.000 1.629 411 N HN -0.395 nan 8.380 nan 0.000 0.481 412 D N 1.094 121.480 120.400 -0.024 0.000 2.149 412 D HA -0.220 4.302 4.640 -0.197 0.000 0.194 412 D C 1.397 177.690 176.300 -0.011 0.000 1.001 412 D CA 1.854 55.842 54.000 -0.020 0.000 0.849 412 D CB -0.255 40.536 40.800 -0.016 0.000 0.939 412 D HN 0.759 nan 8.370 nan 0.000 0.449 413 N N 0.707 119.404 118.700 -0.006 0.000 2.084 413 N HA -0.208 4.414 4.740 -0.197 0.000 0.190 413 N C 1.549 177.067 175.510 0.014 0.000 1.030 413 N CA 1.657 54.709 53.050 0.004 0.000 0.849 413 N CB -0.071 38.418 38.487 0.003 0.000 1.012 413 N HN 0.252 nan 8.380 nan 0.000 0.423 414 E N -0.938 119.269 120.200 0.012 0.000 2.268 414 E HA -0.077 4.155 4.350 -0.197 0.000 0.195 414 E C 1.651 178.257 176.600 0.010 0.000 0.995 414 E CA 0.800 57.218 56.400 0.029 0.000 0.836 414 E CB -0.169 29.559 29.700 0.047 0.000 0.763 414 E HN 0.516 nan 8.360 nan 0.000 0.491 415 A N 1.360 124.165 122.820 -0.024 0.000 1.872 415 A HA -0.144 4.057 4.320 -0.197 0.000 0.214 415 A C 1.999 179.572 177.584 -0.019 0.000 1.187 415 A CA 1.361 53.370 52.037 -0.047 0.000 0.614 415 A CB -0.239 18.728 19.000 -0.054 0.000 0.826 415 A HN 0.124 nan 8.150 nan 0.000 0.442 416 K N -0.060 120.342 120.400 0.003 0.000 2.032 416 K HA -0.101 4.101 4.320 -0.197 0.000 0.209 416 K C 2.333 178.952 176.600 0.032 0.000 1.048 416 K CA 1.222 57.525 56.287 0.026 0.000 0.927 416 K CB -0.377 32.151 32.500 0.046 0.000 0.712 416 K HN 0.427 nan 8.250 nan 0.000 0.441 417 A N 1.513 124.353 122.820 0.034 0.000 1.883 417 A HA -0.196 4.005 4.320 -0.197 0.000 0.217 417 A C 2.172 179.748 177.584 -0.013 0.000 1.186 417 A CA 1.459 53.505 52.037 0.014 0.000 0.624 417 A CB -0.569 18.448 19.000 0.028 0.000 0.822 417 A HN 0.238 nan 8.150 nan 0.000 0.444 418 I N -0.307 120.269 120.570 0.010 0.000 2.286 418 I HA -0.203 3.848 4.170 -0.197 0.000 0.248 418 I C 2.283 178.358 176.117 -0.069 0.000 1.115 418 I CA 1.964 63.266 61.300 0.003 0.000 1.392 418 I CB -0.242 37.790 38.000 0.055 0.000 1.065 418 I HN 0.394 nan 8.210 nan 0.000 0.418 419 K N -0.402 119.965 120.400 -0.055 0.000 2.057 419 K HA -0.116 4.085 4.320 -0.197 0.000 0.206 419 K C 2.056 178.629 176.600 -0.045 0.000 1.050 419 K CA 1.532 57.781 56.287 -0.062 0.000 0.935 419 K CB -0.046 32.440 32.500 -0.023 0.000 0.715 419 K HN 0.208 nan 8.250 nan 0.000 0.439 420 V N 1.603 121.505 119.914 -0.020 0.000 2.343 420 V HA -0.253 3.748 4.120 -0.197 0.000 0.247 420 V C 2.262 178.374 176.094 0.029 0.000 1.051 420 V CA 1.523 63.824 62.300 0.002 0.000 1.036 420 V CB -0.428 31.352 31.823 -0.072 0.000 0.654 420 V HN 0.350 nan 8.190 nan 0.000 0.451 421 L N 0.086 121.292 121.223 -0.029 0.000 1.989 421 L HA -0.232 3.990 4.340 -0.197 0.000 0.211 421 L C 2.535 179.393 176.870 -0.019 0.000 1.071 421 L CA 2.015 56.874 54.840 0.033 0.000 0.749 421 L CB -0.818 41.260 42.059 0.030 0.000 0.890 421 L HN 0.378 nan 8.230 nan 0.000 0.431 422 Q N -0.714 118.944 119.800 -0.235 0.000 2.077 422 Q HA -0.227 3.994 4.340 -0.197 0.000 0.206 422 Q C 2.048 177.953 176.000 -0.158 0.000 0.989 422 Q CA 1.848 57.318 55.803 -0.555 0.000 0.853 422 Q CB -0.413 27.765 28.738 -0.934 0.000 0.907 422 Q HN 0.592 nan 8.270 nan 0.000 0.418 423 N N 0.032 118.707 118.700 -0.040 0.000 2.244 423 N HA -0.129 4.493 4.740 -0.197 0.000 0.183 423 N C 1.549 177.084 175.510 0.042 0.000 1.016 423 N CA 0.806 53.875 53.050 0.032 0.000 0.866 423 N CB -0.177 38.335 38.487 0.042 0.000 0.980 423 N HN 0.164 nan 8.380 nan 0.000 0.430 424 F N 2.503 122.432 119.950 -0.036 0.000 2.134 424 F HA -0.178 4.234 4.527 -0.191 0.000 0.299 424 F C 2.605 178.364 175.800 -0.067 0.000 1.097 424 F CA 1.441 59.440 58.000 -0.002 0.000 1.264 424 F CB -0.462 38.632 39.000 0.157 0.000 1.001 424 F HN 0.014 nan 8.300 nan 0.000 0.479 425 S N -0.763 114.811 115.700 -0.210 0.000 2.469 425 S HA -0.170 4.182 4.470 -0.197 0.000 0.238 425 S C 1.665 176.081 174.600 -0.306 0.000 0.998 425 S CA 0.928 58.767 58.200 -0.603 0.000 0.957 425 S CB -0.400 62.128 63.200 -1.120 0.000 0.764 425 S HN 0.510 nan 8.310 nan 0.000 0.514 426 Q N 0.177 119.863 119.800 -0.191 0.000 2.297 426 Q HA 0.306 4.527 4.340 -0.197 0.000 0.203 426 Q C 2.087 177.958 176.000 -0.215 0.000 0.931 426 Q CA 0.413 56.114 55.803 -0.170 0.000 0.885 426 Q CB -0.562 28.121 28.738 -0.091 0.000 0.991 426 Q HN 0.550 nan 8.270 nan 0.000 0.498 427 L N 0.644 121.723 121.223 -0.240 0.000 2.044 427 L HA 0.093 4.315 4.340 -0.197 0.000 0.205 427 L C 0.891 177.569 176.870 -0.320 0.000 1.075 427 L CA 0.871 55.561 54.840 -0.251 0.000 0.747 427 L CB -0.292 41.646 42.059 -0.202 0.000 0.903 427 L HN 0.092 nan 8.230 nan 0.000 0.435 428 I N 0.747 121.015 120.570 -0.504 0.000 2.696 428 I HA 0.032 4.084 4.170 -0.197 0.000 0.284 428 I C 0.273 176.279 176.117 -0.185 0.000 1.129 428 I CA 0.114 61.150 61.300 -0.441 0.000 1.410 428 I CB 0.160 37.738 38.000 -0.703 0.000 1.399 428 I HN 0.254 nan 8.210 nan 0.000 0.579 429 N N 6.167 124.815 118.700 -0.088 0.000 2.482 429 N HA 0.114 4.736 4.740 -0.197 0.000 0.242 429 N C 0.341 175.898 175.510 0.079 0.000 1.100 429 N CA 0.160 53.234 53.050 0.040 0.000 0.946 429 N CB 0.612 39.127 38.487 0.046 0.000 1.227 429 N HN 0.647 nan 8.380 nan 0.000 0.508 430 Q N 1.176 121.083 119.800 0.177 0.000 2.369 430 Q HA -0.044 4.177 4.340 -0.197 0.000 0.206 430 Q C 0.847 176.934 176.000 0.145 0.000 0.963 430 Q CA 1.077 56.997 55.803 0.195 0.000 0.894 430 Q CB 0.295 29.197 28.738 0.273 0.000 0.965 430 Q HN 0.583 nan 8.270 nan 0.000 0.475 431 T N -0.191 114.417 114.554 0.091 0.000 2.896 431 T HA 0.058 4.290 4.350 -0.197 0.000 0.263 431 T C 0.601 175.281 174.700 -0.034 0.000 1.050 431 T CA 0.626 62.712 62.100 -0.023 0.000 1.140 431 T CB 0.403 69.231 68.868 -0.067 0.000 0.877 431 T HN 0.087 nan 8.240 nan 0.000 0.457 432 V N -0.668 119.216 119.914 -0.050 0.000 3.278 432 V HA 0.605 4.606 4.120 -0.197 0.000 0.288 432 V C -0.913 175.115 176.094 -0.110 0.000 1.514 432 V CA -0.891 61.324 62.300 -0.141 0.000 1.051 432 V CB 1.535 33.070 31.823 -0.480 0.000 1.163 432 V HN 0.349 nan 8.190 nan 0.000 0.458 433 G N 1.972 110.710 108.800 -0.102 0.000 2.305 433 G HA2 0.437 4.279 3.960 -0.197 0.000 0.243 433 G HA3 0.437 4.279 3.960 -0.197 0.000 0.243 433 G C -0.704 174.158 174.900 -0.063 0.000 1.288 433 G CA 0.652 45.697 45.100 -0.092 0.000 0.901 433 G HN 0.791 nan 8.290 nan 0.000 0.516 434 D N 1.388 121.761 120.400 -0.044 0.000 2.575 434 D HA 0.457 4.978 4.640 -0.197 0.000 0.250 434 D C 0.938 177.195 176.300 -0.071 0.000 1.279 434 D CA -0.081 53.883 54.000 -0.060 0.000 0.925 434 D CB 1.537 42.324 40.800 -0.022 0.000 1.261 434 D HN 0.315 nan 8.370 nan 0.000 0.567 435 A N 4.298 127.010 122.820 -0.180 0.000 1.908 435 A HA -0.133 4.069 4.320 -0.197 0.000 0.218 435 A C 2.170 179.571 177.584 -0.306 0.000 1.181 435 A CA 1.108 52.982 52.037 -0.271 0.000 0.627 435 A CB -0.473 18.160 19.000 -0.612 0.000 0.818 435 A HN 0.736 nan 8.150 nan 0.000 0.445 436 I N -0.821 119.510 120.570 -0.397 0.000 2.179 436 I HA -0.212 3.840 4.170 -0.197 0.000 0.242 436 I C 2.866 178.933 176.117 -0.082 0.000 1.088 436 I CA 1.573 62.753 61.300 -0.200 0.000 1.357 436 I CB -0.296 37.628 38.000 -0.128 0.000 1.051 436 I HN 0.441 nan 8.210 nan 0.000 0.409 437 S N 0.550 116.201 115.700 -0.082 0.000 2.368 437 S HA -0.212 4.139 4.470 -0.197 0.000 0.225 437 S C 1.720 176.320 174.600 -0.000 0.000 1.030 437 S CA 1.695 59.844 58.200 -0.085 0.000 0.999 437 S CB -0.300 62.843 63.200 -0.095 0.000 0.844 437 S HN 0.350 nan 8.310 nan 0.000 0.459 438 D N 1.098 121.548 120.400 0.083 0.000 2.097 438 D HA -0.083 4.439 4.640 -0.197 0.000 0.195 438 D C 1.921 178.374 176.300 0.255 0.000 0.989 438 D CA 0.993 55.145 54.000 0.252 0.000 0.827 438 D CB -0.589 40.401 40.800 0.316 0.000 0.966 438 D HN 0.369 nan 8.370 nan 0.000 0.456 439 L N 0.794 122.129 121.223 0.186 0.000 2.017 439 L HA -0.115 4.107 4.340 -0.197 0.000 0.208 439 L C 2.263 179.215 176.870 0.137 0.000 1.073 439 L CA 1.400 56.354 54.840 0.189 0.000 0.745 439 L CB -0.661 41.545 42.059 0.244 0.000 0.894 439 L HN 0.020 nan 8.230 nan 0.000 0.432 440 L N -0.827 120.436 121.223 0.068 0.000 2.083 440 L HA -0.210 4.012 4.340 -0.197 0.000 0.209 440 L C 2.637 179.656 176.870 0.248 0.000 1.083 440 L CA 1.190 56.072 54.840 0.069 0.000 0.752 440 L CB -0.875 41.141 42.059 -0.073 0.000 0.899 440 L HN 0.413 nan 8.230 nan 0.000 0.433 441 A N -0.378 122.547 122.820 0.174 0.000 1.877 441 A HA -0.157 4.044 4.320 -0.197 0.000 0.216 441 A C 2.328 180.092 177.584 0.300 0.000 1.186 441 A CA 1.772 53.918 52.037 0.182 0.000 0.620 441 A CB -0.824 18.186 19.000 0.017 0.000 0.822 441 A HN 0.183 nan 8.150 nan 0.000 0.443 442 V N 0.235 120.345 119.914 0.327 0.000 2.255 442 V HA -0.281 3.721 4.120 -0.197 0.000 0.247 442 V C 2.603 178.726 176.094 0.048 0.000 1.051 442 V CA 2.066 64.434 62.300 0.114 0.000 1.018 442 V CB -0.785 31.067 31.823 0.048 0.000 0.641 442 V HN 0.577 nan 8.190 nan 0.000 0.445 443 L N -0.966 120.342 121.223 0.142 0.000 2.042 443 L HA -0.209 4.013 4.340 -0.197 0.000 0.210 443 L C 2.417 179.406 176.870 0.199 0.000 1.076 443 L CA 1.541 56.487 54.840 0.177 0.000 0.749 443 L CB -0.516 41.678 42.059 0.226 0.000 0.893 443 L HN 0.311 nan 8.230 nan 0.000 0.432 444 I N -0.978 119.714 120.570 0.204 0.000 2.439 444 I HA -0.174 3.878 4.170 -0.197 0.000 0.251 444 I C 2.148 178.246 176.117 -0.032 0.000 1.139 444 I CA 1.087 62.394 61.300 0.012 0.000 1.438 444 I CB 0.049 37.920 38.000 -0.213 0.000 1.085 444 I HN -0.110 nan 8.210 nan 0.000 0.427 445 V N 0.311 120.128 119.914 -0.161 0.000 2.323 445 V HA -0.200 3.802 4.120 -0.197 0.000 0.244 445 V C 2.569 178.593 176.094 -0.117 0.000 1.041 445 V CA 1.751 63.829 62.300 -0.369 0.000 1.025 445 V CB -0.712 30.820 31.823 -0.485 0.000 0.656 445 V HN 0.430 nan 8.190 nan 0.000 0.451 446 V N -1.161 118.687 119.914 -0.110 0.000 2.626 446 V HA -0.272 3.730 4.120 -0.197 0.000 0.252 446 V C 2.303 178.418 176.094 0.036 0.000 1.067 446 V CA 2.497 64.756 62.300 -0.069 0.000 1.081 446 V CB -1.215 30.568 31.823 -0.067 0.000 0.686 446 V HN 0.680 nan 8.190 nan 0.000 0.468 447 H N -0.457 118.617 119.070 0.008 0.000 2.333 447 H HA -0.120 4.316 4.556 -0.201 0.000 0.302 447 H C 2.060 177.407 175.328 0.031 0.000 1.075 447 H CA 2.188 58.252 56.048 0.028 0.000 1.348 447 H CB -0.450 29.351 29.762 0.066 0.000 1.393 447 H HN 0.518 nan 8.280 nan 0.000 0.509 448 Y N 0.600 120.886 120.300 -0.024 0.000 2.145 448 Y HA -0.146 4.278 4.550 -0.210 0.000 0.286 448 Y C 1.871 177.744 175.900 -0.044 0.000 1.145 448 Y CA 1.788 59.872 58.100 -0.026 0.000 1.148 448 Y CB -0.204 38.333 38.460 0.129 0.000 0.981 448 Y HN 0.219 nan 8.280 nan 0.000 0.507 449 L N 0.489 121.798 121.223 0.143 0.000 2.599 449 L HA -0.028 4.193 4.340 -0.197 0.000 0.230 449 L C 0.544 177.378 176.870 -0.061 0.000 1.141 449 L CA 0.546 55.417 54.840 0.052 0.000 0.877 449 L CB -0.419 41.711 42.059 0.118 0.000 1.009 449 L HN 0.138 nan 8.230 nan 0.000 0.447 450 K N 1.020 121.351 120.400 -0.114 0.000 3.148 450 K HA -0.174 4.028 4.320 -0.197 0.000 0.267 450 K C -0.596 175.967 176.600 -0.063 0.000 0.996 450 K CA 0.413 56.625 56.287 -0.125 0.000 0.737 450 K CB -1.722 30.687 32.500 -0.152 0.000 1.308 450 K HN 0.309 nan 8.250 nan 0.000 0.470 451 L N 0.773 121.975 121.223 -0.035 0.000 2.322 451 L HA 0.341 4.562 4.340 -0.197 0.000 0.279 451 L C 1.059 177.927 176.870 -0.004 0.000 1.036 451 L CA -0.734 54.101 54.840 -0.009 0.000 0.807 451 L CB 1.720 43.787 42.059 0.012 0.000 1.226 451 L HN 0.240 nan 8.230 nan 0.000 0.433 452 S N 1.531 117.216 115.700 -0.024 0.000 2.693 452 S HA 0.437 4.788 4.470 -0.197 0.000 0.276 452 S C -2.062 172.478 174.600 -0.100 0.000 1.192 452 S CA -1.259 56.901 58.200 -0.066 0.000 0.994 452 S CB 1.515 64.660 63.200 -0.092 0.000 1.012 452 S HN 0.371 nan 8.310 nan 0.000 0.550 453 P HA -0.110 nan 4.420 nan 0.000 0.218 453 P C 1.723 178.632 177.300 -0.651 0.000 1.148 453 P CA 1.688 64.521 63.100 -0.445 0.000 0.822 453 P CB -0.133 31.117 31.700 -0.751 0.000 0.784 454 S N -1.469 113.874 115.700 -0.596 0.000 2.387 454 S HA -0.129 4.223 4.470 -0.197 0.000 0.226 454 S C 1.688 176.211 174.600 -0.129 0.000 1.026 454 S CA 1.099 59.098 58.200 -0.335 0.000 0.972 454 S CB -1.174 61.929 63.200 -0.162 0.000 0.814 454 S HN 0.055 nan 8.310 nan 0.000 0.477 455 D N 0.841 121.194 120.400 -0.079 0.000 2.117 455 D HA -0.096 4.426 4.640 -0.197 0.000 0.197 455 D C 1.473 177.811 176.300 0.063 0.000 0.987 455 D CA 1.162 55.159 54.000 -0.005 0.000 0.829 455 D CB -0.465 40.337 40.800 0.004 0.000 0.961 455 D HN 0.637 nan 8.370 nan 0.000 0.460 456 W N 2.535 123.746 121.300 -0.148 0.000 2.355 456 W HA -0.155 4.486 4.660 -0.032 0.000 0.309 456 W C 1.730 178.131 176.519 -0.197 0.000 1.206 456 W CA 1.293 58.546 57.345 -0.152 0.000 1.284 456 W CB -0.914 28.450 29.460 -0.161 0.000 1.145 456 W HN -0.124 nan 8.180 nan 0.000 0.502 457 D N -0.163 120.111 120.400 -0.211 0.000 2.218 457 D HA -0.239 4.283 4.640 -0.197 0.000 0.204 457 D C 1.897 178.043 176.300 -0.257 0.000 0.976 457 D CA 1.483 55.268 54.000 -0.358 0.000 0.853 457 D CB -0.806 39.901 40.800 -0.155 0.000 0.939 457 D HN 0.278 nan 8.370 nan 0.000 0.481 458 N N -0.015 118.611 118.700 -0.123 0.000 2.512 458 N HA -0.118 4.504 4.740 -0.197 0.000 0.183 458 N C 1.159 176.627 175.510 -0.071 0.000 1.073 458 N CA 0.321 53.323 53.050 -0.080 0.000 0.911 458 N CB 0.166 38.639 38.487 -0.024 0.000 0.964 458 N HN 0.162 nan 8.380 nan 0.000 0.447 459 E N 0.179 120.321 120.200 -0.097 0.000 2.130 459 E HA -0.170 4.062 4.350 -0.197 0.000 0.196 459 E C 0.014 176.566 176.600 -0.079 0.000 0.998 459 E CA 1.268 57.623 56.400 -0.075 0.000 0.806 459 E CB -0.109 29.483 29.700 -0.179 0.000 0.738 459 E HN 0.595 nan 8.360 nan 0.000 0.459 460 Y N -3.418 116.739 120.300 -0.239 0.000 2.624 460 Y HA 0.508 4.904 4.550 -0.255 0.000 0.334 460 Y C -1.011 174.831 175.900 -0.097 0.000 1.155 460 Y CA -1.223 56.788 58.100 -0.148 0.000 1.046 460 Y CB 0.896 39.222 38.460 -0.223 0.000 1.316 460 Y HN -0.363 nan 8.280 nan 0.000 0.457 461 T N 2.780 117.419 114.554 0.141 0.000 2.792 461 T HA 0.264 4.495 4.350 -0.197 0.000 0.280 461 T C -1.142 173.654 174.700 0.161 0.000 0.990 461 T CA -0.657 61.468 62.100 0.041 0.000 0.960 461 T CB 0.853 69.736 68.868 0.026 0.000 0.939 461 T HN 0.548 nan 8.240 nan 0.000 0.439 462 D N 2.363 122.824 120.400 0.101 0.000 2.472 462 D HA 0.104 4.625 4.640 -0.197 0.000 0.237 462 D C 0.353 176.714 176.300 0.102 0.000 1.141 462 D CA 0.146 54.236 54.000 0.149 0.000 0.875 462 D CB 0.629 41.483 40.800 0.091 0.000 1.192 462 D HN 0.375 nan 8.370 nan 0.000 0.450 463 L N 3.737 125.029 121.223 0.115 0.000 2.397 463 L HA 0.211 4.433 4.340 -0.197 0.000 0.271 463 L C -1.908 174.991 176.870 0.049 0.000 1.148 463 L CA -1.711 53.175 54.840 0.077 0.000 0.825 463 L CB 0.568 42.678 42.059 0.086 0.000 1.117 463 L HN 0.109 nan 8.230 nan 0.000 0.456 464 P HA -0.045 nan 4.420 nan 0.000 0.264 464 P C -1.465 175.810 177.300 -0.042 0.000 1.179 464 P CA 0.310 63.398 63.100 -0.020 0.000 0.763 464 P CB 0.287 31.962 31.700 -0.041 0.000 0.806 465 N N 0.174 118.838 118.700 -0.060 0.000 2.396 465 N HA 0.599 5.220 4.740 -0.197 0.000 0.275 465 N C -1.577 173.833 175.510 -0.167 0.000 1.218 465 N CA -1.087 51.880 53.050 -0.137 0.000 0.812 465 N CB 2.202 40.685 38.487 -0.007 0.000 1.592 465 N HN 0.145 nan 8.380 nan 0.000 0.480 466 K N 1.256 121.479 120.400 -0.295 0.000 2.553 466 K HA 0.499 4.700 4.320 -0.197 0.000 0.250 466 K C -2.108 174.352 176.600 -0.233 0.000 0.953 466 K CA -0.823 55.338 56.287 -0.210 0.000 0.800 466 K CB 1.470 33.860 32.500 -0.184 0.000 1.243 466 K HN 0.592 nan 8.250 nan 0.000 0.435 467 L N 5.545 126.711 121.223 -0.095 0.000 2.322 467 L HA 0.630 4.852 4.340 -0.197 0.000 0.281 467 L C -1.219 175.626 176.870 -0.041 0.000 1.014 467 L CA -0.515 54.316 54.840 -0.014 0.000 0.815 467 L CB 1.689 43.813 42.059 0.109 0.000 1.247 467 L HN 0.440 nan 8.230 nan 0.000 0.421 468 V N 1.758 121.645 119.914 -0.045 0.000 3.078 468 V HA 0.711 4.713 4.120 -0.197 0.000 0.311 468 V C -0.986 175.081 176.094 -0.044 0.000 1.138 468 V CA -1.000 61.270 62.300 -0.050 0.000 1.007 468 V CB 1.836 33.621 31.823 -0.063 0.000 1.045 468 V HN 0.861 nan 8.190 nan 0.000 0.432 469 K N 1.446 121.821 120.400 -0.041 0.000 2.270 469 K HA 0.826 5.028 4.320 -0.197 0.000 0.255 469 K C -1.814 174.761 176.600 -0.043 0.000 0.936 469 K CA -0.635 55.628 56.287 -0.040 0.000 0.809 469 K CB 2.205 34.690 32.500 -0.025 0.000 1.131 469 K HN 0.743 nan 8.250 nan 0.000 0.427 470 V N 5.892 125.771 119.914 -0.057 0.000 2.483 470 V HA 0.381 4.382 4.120 -0.197 0.000 0.297 470 V C -0.223 175.845 176.094 -0.044 0.000 1.027 470 V CA -0.851 61.420 62.300 -0.049 0.000 0.855 470 V CB 1.468 33.255 31.823 -0.061 0.000 0.995 470 V HN 0.746 nan 8.190 nan 0.000 0.424 471 I N 4.857 125.417 120.570 -0.016 0.000 2.474 471 I HA 0.453 4.505 4.170 -0.197 0.000 0.287 471 I C -0.368 175.761 176.117 0.019 0.000 1.048 471 I CA -0.239 61.061 61.300 -0.000 0.000 1.383 471 I CB 1.411 39.416 38.000 0.009 0.000 1.412 471 I HN 0.278 nan 8.210 nan 0.000 0.531 472 V N 7.444 127.380 119.914 0.037 0.000 2.876 472 V HA 0.284 4.286 4.120 -0.197 0.000 0.312 472 V C -1.390 174.752 176.094 0.080 0.000 1.085 472 V CA -0.963 61.386 62.300 0.081 0.000 0.945 472 V CB 2.076 33.993 31.823 0.156 0.000 1.017 472 V HN 0.643 nan 8.190 nan 0.000 0.428 473 P HA -0.098 nan 4.420 nan 0.000 0.218 473 P C -0.010 177.332 177.300 0.071 0.000 1.146 473 P CA 1.392 64.528 63.100 0.061 0.000 0.813 473 P CB 0.451 32.181 31.700 0.050 0.000 0.778 474 D N -1.146 119.315 120.400 0.102 0.000 2.319 474 D HA 0.096 4.618 4.640 -0.197 0.000 0.237 474 D C 1.230 177.645 176.300 0.192 0.000 1.353 474 D CA -0.540 53.526 54.000 0.111 0.000 0.992 474 D CB 0.770 41.615 40.800 0.076 0.000 1.368 474 D HN -0.116 nan 8.370 nan 0.000 0.564 475 R N 1.316 121.932 120.500 0.193 0.000 2.189 475 R HA -0.052 4.169 4.340 -0.197 0.000 0.218 475 R C 1.384 177.888 176.300 0.339 0.000 1.074 475 R CA 1.255 57.525 56.100 0.284 0.000 0.991 475 R CB -0.446 29.923 30.300 0.116 0.000 0.883 475 R HN 0.288 nan 8.270 nan 0.000 0.457 476 S N 2.182 117.999 115.700 0.194 0.000 2.493 476 S HA -0.119 4.232 4.470 -0.197 0.000 0.243 476 S C 2.032 176.706 174.600 0.123 0.000 0.991 476 S CA 1.065 59.353 58.200 0.147 0.000 0.957 476 S CB -0.736 62.517 63.200 0.089 0.000 0.756 476 S HN 0.648 nan 8.310 nan 0.000 0.521 477 I N -2.938 117.691 120.570 0.099 0.000 2.928 477 I HA 0.260 4.312 4.170 -0.197 0.000 0.266 477 I C -0.266 175.742 176.117 -0.182 0.000 1.234 477 I CA 0.066 61.313 61.300 -0.088 0.000 1.483 477 I CB -0.494 37.368 38.000 -0.230 0.000 1.097 477 I HN 0.022 nan 8.210 nan 0.000 0.455 478 F N 3.053 123.024 119.950 0.036 0.000 2.404 478 F HA 0.476 4.886 4.527 -0.196 0.000 0.359 478 F C 0.290 176.116 175.800 0.043 0.000 1.134 478 F CA -0.282 57.743 58.000 0.042 0.000 1.160 478 F CB 0.424 39.454 39.000 0.050 0.000 1.186 478 F HN -0.145 nan 8.300 nan 0.000 0.526 479 K N 1.575 122.058 120.400 0.138 0.000 2.164 479 K HA 0.632 4.833 4.320 -0.197 0.000 0.258 479 K C 0.095 176.756 176.600 0.101 0.000 0.951 479 K CA -0.668 55.679 56.287 0.100 0.000 0.844 479 K CB 1.712 34.241 32.500 0.049 0.000 1.099 479 K HN 0.626 nan 8.250 nan 0.000 0.435 480 T N -2.322 112.282 114.554 0.083 0.000 2.888 480 T HA 0.785 5.017 4.350 -0.197 0.000 0.288 480 T C -0.397 174.320 174.700 0.028 0.000 1.063 480 T CA -0.670 61.470 62.100 0.066 0.000 1.010 480 T CB 1.981 70.895 68.868 0.076 0.000 1.214 480 T HN 0.395 nan 8.240 nan 0.000 0.533 481 T N -0.077 114.483 114.554 0.010 0.000 2.739 481 T HA 0.469 4.701 4.350 -0.197 0.000 0.303 481 T C -0.978 173.704 174.700 -0.029 0.000 1.389 481 T CA 0.018 62.112 62.100 -0.010 0.000 1.001 481 T CB 1.017 69.884 68.868 -0.000 0.000 1.436 481 T HN 1.207 nan 8.240 nan 0.000 0.500 482 N N 1.140 119.818 118.700 -0.037 0.000 2.746 482 N HA -0.171 4.451 4.740 -0.197 0.000 0.250 482 N C 0.192 175.647 175.510 -0.090 0.000 1.055 482 N CA 0.855 53.874 53.050 -0.052 0.000 0.699 482 N CB -1.177 37.285 38.487 -0.042 0.000 0.919 482 N HN 1.686 nan 8.380 nan 0.000 0.548 483 A N 0.796 123.557 122.820 -0.098 0.000 2.791 483 A HA -0.236 3.966 4.320 -0.197 0.000 0.292 483 A C 0.860 178.332 177.584 -0.187 0.000 1.487 483 A CA 2.079 54.032 52.037 -0.141 0.000 0.760 483 A CB -1.960 16.956 19.000 -0.140 0.000 1.031 483 A HN 0.901 nan 8.150 nan 0.000 0.503 484 E N -2.970 117.154 120.200 -0.127 0.000 3.253 484 E HA -0.356 3.876 4.350 -0.197 0.000 0.284 484 E C 0.893 177.404 176.600 -0.150 0.000 0.958 484 E CA 1.409 57.755 56.400 -0.091 0.000 0.917 484 E CB -1.112 28.550 29.700 -0.064 0.000 1.466 484 E HN 0.912 nan 8.360 nan 0.000 0.455 485 R N 0.172 120.543 120.500 -0.215 0.000 2.276 485 R HA 0.068 4.290 4.340 -0.197 0.000 0.196 485 R C 0.280 176.562 176.300 -0.029 0.000 0.961 485 R CA 0.730 56.687 56.100 -0.238 0.000 1.024 485 R CB 0.513 30.650 30.300 -0.271 0.000 0.940 485 R HN -0.064 nan 8.270 nan 0.000 0.480 486 T N 1.323 115.876 114.554 -0.001 0.000 2.815 486 T HA 0.219 4.451 4.350 -0.197 0.000 0.289 486 T C -1.069 173.670 174.700 0.065 0.000 1.000 486 T CA -0.594 61.529 62.100 0.038 0.000 0.958 486 T CB 1.704 70.581 68.868 0.015 0.000 0.944 486 T HN -0.111 nan 8.240 nan 0.000 0.442 487 L N 5.780 127.061 121.223 0.097 0.000 2.385 487 L HA 0.254 4.476 4.340 -0.197 0.000 0.281 487 L C 1.143 178.057 176.870 0.073 0.000 1.106 487 L CA 0.484 55.394 54.840 0.115 0.000 0.856 487 L CB 0.306 42.459 42.059 0.156 0.000 1.186 487 L HN 0.551 nan 8.230 nan 0.000 0.453 488 V N 3.368 123.316 119.914 0.058 0.000 2.379 488 V HA 0.062 4.063 4.120 -0.197 0.000 0.243 488 V C 0.848 176.951 176.094 0.015 0.000 1.035 488 V CA 1.012 63.331 62.300 0.031 0.000 1.035 488 V CB -0.299 31.538 31.823 0.024 0.000 0.673 488 V HN 0.723 nan 8.190 nan 0.000 0.457 489 E N 0.529 120.735 120.200 0.009 0.000 2.266 489 E HA 0.350 4.581 4.350 -0.197 0.000 0.268 489 E C -2.741 173.789 176.600 -0.116 0.000 0.879 489 E CA -2.297 54.075 56.400 -0.048 0.000 0.762 489 E CB 2.686 32.352 29.700 -0.058 0.000 1.199 489 E HN 0.155 nan 8.360 nan 0.000 0.422 490 P HA 0.038 nan 4.420 nan 0.000 0.275 490 P C -0.608 176.652 177.300 -0.066 0.000 1.227 490 P CA -0.354 62.651 63.100 -0.160 0.000 0.781 490 P CB 0.732 32.298 31.700 -0.223 0.000 0.906 491 K N 1.752 122.124 120.400 -0.045 0.000 2.489 491 K HA 0.136 4.338 4.320 -0.197 0.000 0.278 491 K C 1.540 178.135 176.600 -0.009 0.000 1.000 491 K CA 1.456 57.732 56.287 -0.019 0.000 1.012 491 K CB -0.417 32.073 32.500 -0.017 0.000 0.903 491 K HN 0.896 nan 8.250 nan 0.000 0.485 492 G N 2.730 111.533 108.800 0.005 0.000 2.234 492 G HA2 -0.334 3.507 3.960 -0.197 0.000 0.235 492 G HA3 -0.334 3.507 3.960 -0.197 0.000 0.235 492 G C 0.975 175.889 174.900 0.024 0.000 0.997 492 G CA 0.450 45.557 45.100 0.012 0.000 0.623 492 G HN 0.589 nan 8.290 nan 0.000 0.514 493 M N -0.296 119.322 119.600 0.030 0.000 2.099 493 M HA -0.010 4.352 4.480 -0.197 0.000 0.262 493 M C 2.640 178.979 176.300 0.065 0.000 1.067 493 M CA 2.253 57.586 55.300 0.055 0.000 1.124 493 M CB -0.184 32.463 32.600 0.077 0.000 1.353 493 M HN 0.254 nan 8.290 nan 0.000 0.410 494 Q N 0.753 120.591 119.800 0.063 0.000 2.077 494 Q HA -0.215 4.007 4.340 -0.197 0.000 0.206 494 Q C 1.623 177.655 176.000 0.053 0.000 0.989 494 Q CA 1.857 57.699 55.803 0.065 0.000 0.853 494 Q CB -0.765 28.007 28.738 0.056 0.000 0.907 494 Q HN 0.542 nan 8.270 nan 0.000 0.418 495 D N 0.062 120.486 120.400 0.040 0.000 2.116 495 D HA -0.185 4.336 4.640 -0.197 0.000 0.193 495 D C 1.882 178.204 176.300 0.036 0.000 0.998 495 D CA 1.464 55.483 54.000 0.033 0.000 0.836 495 D CB -0.071 40.743 40.800 0.024 0.000 0.951 495 D HN 0.264 nan 8.370 nan 0.000 0.449 496 E N 0.466 120.689 120.200 0.039 0.000 2.072 496 E HA -0.055 4.177 4.350 -0.197 0.000 0.190 496 E C 2.201 178.832 176.600 0.052 0.000 0.982 496 E CA 0.494 56.919 56.400 0.041 0.000 0.803 496 E CB -0.322 29.403 29.700 0.041 0.000 0.755 496 E HN 0.285 nan 8.360 nan 0.000 0.453 497 I N 1.056 121.663 120.570 0.063 0.000 2.163 497 I HA -0.294 3.758 4.170 -0.197 0.000 0.243 497 I C 1.665 177.827 176.117 0.075 0.000 1.085 497 I CA 1.550 62.895 61.300 0.075 0.000 1.347 497 I CB -0.387 37.666 38.000 0.088 0.000 1.044 497 I HN 0.132 nan 8.210 nan 0.000 0.408 498 D N 0.773 121.212 120.400 0.064 0.000 2.123 498 D HA -0.214 4.308 4.640 -0.197 0.000 0.196 498 D C 2.045 178.373 176.300 0.047 0.000 0.992 498 D CA 1.209 55.244 54.000 0.057 0.000 0.833 498 D CB -0.254 40.573 40.800 0.045 0.000 0.954 498 D HN 0.126 nan 8.370 nan 0.000 0.455 499 K N 1.012 121.435 120.400 0.038 0.000 2.026 499 K HA -0.051 4.150 4.320 -0.197 0.000 0.208 499 K C 2.162 178.775 176.600 0.023 0.000 1.048 499 K CA 0.886 57.186 56.287 0.021 0.000 0.929 499 K CB -0.689 31.821 32.500 0.016 0.000 0.713 499 K HN 0.142 nan 8.250 nan 0.000 0.439 500 L N -0.140 121.115 121.223 0.054 0.000 2.012 500 L HA -0.184 4.038 4.340 -0.197 0.000 0.210 500 L C 2.337 179.298 176.870 0.152 0.000 1.073 500 L CA 1.209 56.106 54.840 0.096 0.000 0.748 500 L CB -0.607 41.523 42.059 0.119 0.000 0.891 500 L HN -0.024 nan 8.230 nan 0.000 0.431 501 V N 0.247 120.249 119.914 0.145 0.000 2.332 501 V HA -0.315 3.687 4.120 -0.197 0.000 0.248 501 V C 2.740 178.914 176.094 0.133 0.000 1.055 501 V CA 1.810 64.219 62.300 0.181 0.000 1.038 501 V CB -0.950 30.950 31.823 0.128 0.000 0.651 501 V HN 0.511 nan 8.190 nan 0.000 0.450 502 A N -0.917 121.933 122.820 0.050 0.000 2.076 502 A HA -0.282 3.919 4.320 -0.197 0.000 0.220 502 A C 2.115 179.650 177.584 -0.083 0.000 1.160 502 A CA 1.701 53.739 52.037 0.001 0.000 0.653 502 A CB -0.475 18.520 19.000 -0.007 0.000 0.801 502 A HN 0.668 nan 8.150 nan 0.000 0.455 503 Q N -1.766 117.907 119.800 -0.213 0.000 2.364 503 Q HA -0.058 4.163 4.340 -0.197 0.000 0.207 503 Q C -0.649 174.935 176.000 -0.694 0.000 0.970 503 Q CA 0.640 56.132 55.803 -0.518 0.000 0.888 503 Q CB -0.039 28.215 28.738 -0.806 0.000 0.951 503 Q HN 0.833 nan 8.270 nan 0.000 0.469 504 Y N -0.762 119.545 120.300 0.010 0.000 2.485 504 Y HA 0.399 4.831 4.550 -0.197 0.000 0.345 504 Y C -2.324 173.585 175.900 0.015 0.000 0.998 504 Y CA -3.559 54.547 58.100 0.010 0.000 1.059 504 Y CB 0.796 39.260 38.460 0.006 0.000 1.234 504 Y HN -0.156 nan 8.280 nan 0.000 0.461 505 P HA 0.181 nan 4.420 nan 0.000 0.276 505 P C -0.514 176.851 177.300 0.108 0.000 1.230 505 P CA 0.215 63.376 63.100 0.102 0.000 0.776 505 P CB 0.352 32.100 31.700 0.079 0.000 0.888 506 N N -0.610 118.142 118.700 0.087 0.000 2.863 506 N HA -0.162 4.460 4.740 -0.197 0.000 0.245 506 N C 0.600 176.166 175.510 0.094 0.000 1.001 506 N CA 0.558 53.657 53.050 0.082 0.000 0.901 506 N CB -1.509 37.021 38.487 0.072 0.000 1.124 506 N HN 0.629 nan 8.380 nan 0.000 0.582 507 G N 0.798 109.671 108.800 0.121 0.000 2.380 507 G HA2 0.350 4.192 3.960 -0.197 0.000 0.242 507 G HA3 0.350 4.192 3.960 -0.197 0.000 0.242 507 G C -0.105 174.866 174.900 0.118 0.000 1.298 507 G CA 0.132 45.311 45.100 0.130 0.000 0.878 507 G HN 0.312 nan 8.290 nan 0.000 0.542 508 R N 0.390 120.958 120.500 0.113 0.000 2.563 508 R HA 0.497 4.719 4.340 -0.197 0.000 0.262 508 R C -1.545 174.859 176.300 0.173 0.000 1.128 508 R CA -0.490 55.702 56.100 0.152 0.000 0.969 508 R CB 1.706 32.115 30.300 0.182 0.000 1.251 508 R HN 0.718 nan 8.270 nan 0.000 0.442 509 S N 4.056 119.873 115.700 0.196 0.000 2.537 509 S HA 0.794 5.146 4.470 -0.197 0.000 0.270 509 S C -1.703 173.059 174.600 0.270 0.000 1.142 509 S CA -0.657 57.651 58.200 0.181 0.000 0.870 509 S CB 1.051 64.285 63.200 0.057 0.000 1.112 509 S HN 0.476 nan 8.310 nan 0.000 0.466 510 F N 1.609 121.616 119.950 0.095 0.000 2.631 510 F HA 0.875 5.283 4.527 -0.199 0.000 0.308 510 F C -1.899 173.925 175.800 0.041 0.000 1.097 510 F CA -0.926 57.099 58.000 0.042 0.000 0.952 510 F CB 1.006 39.993 39.000 -0.022 0.000 1.307 510 F HN 0.366 nan 8.300 nan 0.000 0.450 511 V N 2.959 122.934 119.914 0.103 0.000 2.656 511 V HA 0.833 4.834 4.120 -0.197 0.000 0.307 511 V C -0.813 175.349 176.094 0.114 0.000 1.051 511 V CA -0.803 61.489 62.300 -0.013 0.000 0.893 511 V CB 2.060 33.902 31.823 0.032 0.000 0.999 511 V HN 1.032 nan 8.190 nan 0.000 0.426 512 R N 2.949 123.464 120.500 0.025 0.000 2.663 512 R HA 0.855 5.077 4.340 -0.197 0.000 0.267 512 R C -0.889 175.410 176.300 -0.003 0.000 1.038 512 R CA -0.699 55.460 56.100 0.099 0.000 0.886 512 R CB 1.778 32.225 30.300 0.244 0.000 1.249 512 R HN 0.781 nan 8.270 nan 0.000 0.463 513 A N 1.416 124.250 122.820 0.022 0.000 2.351 513 A HA 0.405 4.606 4.320 -0.197 0.000 0.257 513 A C 0.068 177.685 177.584 0.055 0.000 1.087 513 A CA -0.247 51.787 52.037 -0.005 0.000 0.798 513 A CB 1.021 20.064 19.000 0.072 0.000 1.033 513 A HN 0.682 nan 8.150 nan 0.000 0.488 514 S N 0.480 116.203 115.700 0.037 0.000 2.565 514 S HA 0.434 4.785 4.470 -0.197 0.000 0.274 514 S C 1.179 175.820 174.600 0.068 0.000 1.309 514 S CA 0.041 58.276 58.200 0.059 0.000 1.043 514 S CB 0.780 64.004 63.200 0.039 0.000 0.939 514 S HN 1.162 nan 8.310 nan 0.000 0.504 515 G N 1.474 110.321 108.800 0.078 0.000 3.088 515 G HA2 0.126 3.968 3.960 -0.197 0.000 0.217 515 G HA3 0.126 3.968 3.960 -0.197 0.000 0.217 515 G C 0.893 175.830 174.900 0.062 0.000 1.159 515 G CA 0.499 45.642 45.100 0.072 0.000 0.760 515 G HN 0.863 nan 8.290 nan 0.000 0.550 516 T N -2.269 112.324 114.554 0.065 0.000 3.058 516 T HA 0.340 4.572 4.350 -0.197 0.000 0.278 516 T C 0.122 174.861 174.700 0.064 0.000 0.974 516 T CA -0.058 62.082 62.100 0.067 0.000 0.893 516 T CB 0.258 69.181 68.868 0.092 0.000 1.138 516 T HN 0.461 nan 8.240 nan 0.000 0.529 517 E N 0.249 120.483 120.200 0.056 0.000 2.400 517 E HA 0.306 4.537 4.350 -0.197 0.000 0.285 517 E C -2.012 174.612 176.600 0.040 0.000 1.005 517 E CA -0.971 55.458 56.400 0.048 0.000 0.816 517 E CB 0.534 30.263 29.700 0.048 0.000 1.220 517 E HN -0.046 nan 8.360 nan 0.000 0.426 518 D N 1.677 122.100 120.400 0.038 0.000 2.385 518 D HA 0.400 4.922 4.640 -0.197 0.000 0.260 518 D C -0.989 175.325 176.300 0.022 0.000 1.326 518 D CA 0.792 54.813 54.000 0.035 0.000 1.023 518 D CB 0.005 40.827 40.800 0.036 0.000 1.083 518 D HN 0.770 nan 8.370 nan 0.000 0.517 519 A N 2.086 124.912 122.820 0.009 0.000 2.550 519 A HA 0.461 4.662 4.320 -0.197 0.000 0.295 519 A C -1.505 176.040 177.584 -0.065 0.000 1.001 519 A CA -0.834 51.191 52.037 -0.020 0.000 0.660 519 A CB 0.814 19.806 19.000 -0.013 0.000 1.308 519 A HN 0.166 nan 8.150 nan 0.000 0.426 520 V N 1.547 121.380 119.914 -0.136 0.000 2.483 520 V HA 0.559 4.561 4.120 -0.197 0.000 0.295 520 V C 0.248 176.246 176.094 -0.160 0.000 1.035 520 V CA -0.560 61.592 62.300 -0.248 0.000 0.896 520 V CB 1.577 33.069 31.823 -0.552 0.000 0.986 520 V HN 0.816 nan 8.190 nan 0.000 0.447 521 R N 2.731 123.163 120.500 -0.114 0.000 2.407 521 R HA 0.696 4.918 4.340 -0.197 0.000 0.303 521 R C -1.382 174.851 176.300 -0.111 0.000 0.981 521 R CA -0.615 55.453 56.100 -0.053 0.000 0.905 521 R CB 1.987 32.326 30.300 0.065 0.000 1.099 521 R HN 0.497 nan 8.270 nan 0.000 0.459 522 V N 4.417 124.269 119.914 -0.103 0.000 2.376 522 V HA 0.205 4.207 4.120 -0.197 0.000 0.287 522 V C -1.061 174.954 176.094 -0.132 0.000 1.015 522 V CA -0.841 61.369 62.300 -0.150 0.000 0.834 522 V CB 0.952 32.707 31.823 -0.114 0.000 1.001 522 V HN 0.618 nan 8.190 nan 0.000 0.428 523 Y N 4.177 124.241 120.300 -0.394 0.000 2.387 523 Y HA 0.815 5.247 4.550 -0.198 0.000 0.336 523 Y C 0.042 175.839 175.900 -0.171 0.000 1.067 523 Y CA -0.377 57.555 58.100 -0.280 0.000 1.114 523 Y CB 1.698 39.893 38.460 -0.443 0.000 1.208 523 Y HN 0.737 nan 8.280 nan 0.000 0.458 524 A N 5.148 127.393 122.820 -0.958 0.000 2.574 524 A HA 0.688 4.889 4.320 -0.197 0.000 0.297 524 A C -1.671 175.510 177.584 -0.672 0.000 1.062 524 A CA -0.791 50.906 52.037 -0.566 0.000 0.686 524 A CB 1.523 20.340 19.000 -0.304 0.000 1.285 524 A HN 0.788 nan 8.150 nan 0.000 0.403 525 E N 0.377 120.407 120.200 -0.283 0.000 2.390 525 E HA 0.837 5.069 4.350 -0.197 0.000 0.277 525 E C -0.629 175.932 176.600 -0.066 0.000 0.939 525 E CA -0.743 55.574 56.400 -0.139 0.000 0.769 525 E CB 2.141 31.874 29.700 0.054 0.000 1.251 525 E HN 1.755 nan 8.360 nan 0.000 0.450 526 A N 1.140 123.927 122.820 -0.055 0.000 2.536 526 A HA 0.353 4.555 4.320 -0.197 0.000 0.293 526 A C -0.239 177.344 177.584 -0.003 0.000 1.119 526 A CA -0.099 51.919 52.037 -0.031 0.000 0.654 526 A CB 0.909 19.825 19.000 -0.140 0.000 1.291 526 A HN 0.819 nan 8.150 nan 0.000 0.439 527 D N -0.099 120.318 120.400 0.028 0.000 2.144 527 D HA -0.037 4.485 4.640 -0.197 0.000 0.200 527 D C 0.840 177.149 176.300 0.014 0.000 0.978 527 D CA 2.122 56.142 54.000 0.034 0.000 0.833 527 D CB -0.414 40.419 40.800 0.055 0.000 0.961 527 D HN 0.849 nan 8.370 nan 0.000 0.470 528 T N -3.812 110.739 114.554 -0.004 0.000 2.908 528 T HA 0.344 4.576 4.350 -0.197 0.000 0.290 528 T C 0.683 175.353 174.700 -0.050 0.000 1.034 528 T CA -0.766 61.324 62.100 -0.015 0.000 1.010 528 T CB 2.732 71.600 68.868 0.001 0.000 1.068 528 T HN -0.172 nan 8.240 nan 0.000 0.481 529 Q N 1.504 121.277 119.800 -0.044 0.000 2.096 529 Q HA -0.143 4.079 4.340 -0.197 0.000 0.204 529 Q C 1.904 177.857 176.000 -0.079 0.000 0.982 529 Q CA 2.237 58.003 55.803 -0.062 0.000 0.850 529 Q CB -0.727 27.983 28.738 -0.048 0.000 0.901 529 Q HN 0.799 nan 8.270 nan 0.000 0.422 530 N N -0.191 118.474 118.700 -0.058 0.000 2.120 530 N HA -0.113 4.509 4.740 -0.197 0.000 0.188 530 N C 1.095 176.544 175.510 -0.100 0.000 1.024 530 N CA 1.429 54.445 53.050 -0.057 0.000 0.852 530 N CB -0.190 38.285 38.487 -0.021 0.000 1.003 530 N HN 0.294 nan 8.380 nan 0.000 0.424 531 N N -0.359 118.266 118.700 -0.126 0.000 2.270 531 N HA -0.080 4.542 4.740 -0.197 0.000 0.181 531 N C 1.658 176.852 175.510 -0.527 0.000 1.016 531 N CA 0.325 53.186 53.050 -0.314 0.000 0.870 531 N CB -0.482 37.902 38.487 -0.171 0.000 0.979 531 N HN 0.085 nan 8.380 nan 0.000 0.431 532 V N 1.638 121.364 119.914 -0.314 0.000 2.548 532 V HA -0.110 3.892 4.120 -0.197 0.000 0.249 532 V C 1.822 177.763 176.094 -0.254 0.000 1.055 532 V CA 1.441 63.563 62.300 -0.295 0.000 1.065 532 V CB -0.148 31.553 31.823 -0.204 0.000 0.681 532 V HN 0.237 nan 8.190 nan 0.000 0.462 533 E N -0.241 119.842 120.200 -0.195 0.000 2.072 533 E HA -0.281 3.951 4.350 -0.197 0.000 0.191 533 E C 2.079 178.594 176.600 -0.141 0.000 0.985 533 E CA 1.576 57.889 56.400 -0.144 0.000 0.801 533 E CB -0.097 29.541 29.700 -0.103 0.000 0.750 533 E HN 0.756 nan 8.360 nan 0.000 0.452 534 E N 0.778 120.877 120.200 -0.169 0.000 2.047 534 E HA -0.177 4.054 4.350 -0.197 0.000 0.191 534 E C 2.219 178.743 176.600 -0.126 0.000 0.987 534 E CA 0.504 56.837 56.400 -0.112 0.000 0.799 534 E CB 0.028 29.691 29.700 -0.060 0.000 0.752 534 E HN 0.057 nan 8.360 nan 0.000 0.449 535 L N 0.670 121.710 121.223 -0.306 0.000 2.046 535 L HA -0.150 4.071 4.340 -0.197 0.000 0.208 535 L C 2.411 179.212 176.870 -0.116 0.000 1.077 535 L CA 2.138 56.858 54.840 -0.201 0.000 0.747 535 L CB -0.887 40.961 42.059 -0.351 0.000 0.896 535 L HN 0.073 nan 8.230 nan 0.000 0.432 536 S N -0.603 115.003 115.700 -0.157 0.000 2.353 536 S HA -0.260 4.092 4.470 -0.197 0.000 0.222 536 S C 2.067 176.618 174.600 -0.081 0.000 1.035 536 S CA 1.828 59.950 58.200 -0.130 0.000 1.025 536 S CB -0.240 62.871 63.200 -0.149 0.000 0.902 536 S HN 0.580 nan 8.310 nan 0.000 0.440 537 K N 0.953 121.312 120.400 -0.068 0.000 2.057 537 K HA -0.040 4.162 4.320 -0.197 0.000 0.207 537 K C 2.481 179.073 176.600 -0.015 0.000 1.049 537 K CA 1.226 57.490 56.287 -0.038 0.000 0.931 537 K CB -0.479 32.002 32.500 -0.031 0.000 0.714 537 K HN 0.452 nan 8.250 nan 0.000 0.440 538 A N 1.290 124.109 122.820 -0.002 0.000 1.851 538 A HA -0.147 4.055 4.320 -0.197 0.000 0.216 538 A C 2.449 180.047 177.584 0.024 0.000 1.195 538 A CA 1.729 53.782 52.037 0.026 0.000 0.622 538 A CB -0.870 18.168 19.000 0.063 0.000 0.831 538 A HN 0.080 nan 8.150 nan 0.000 0.444 539 V N -0.005 119.918 119.914 0.015 0.000 2.490 539 V HA -0.210 3.792 4.120 -0.197 0.000 0.250 539 V C 2.732 178.831 176.094 0.008 0.000 1.061 539 V CA 2.230 64.540 62.300 0.018 0.000 1.064 539 V CB -0.818 31.007 31.823 0.003 0.000 0.670 539 V HN 0.547 nan 8.190 nan 0.000 0.461 540 S N -0.794 114.898 115.700 -0.013 0.000 2.382 540 S HA -0.177 4.175 4.470 -0.197 0.000 0.228 540 S C 2.024 176.628 174.600 0.007 0.000 1.027 540 S CA 1.067 59.257 58.200 -0.017 0.000 0.991 540 S CB -0.265 62.915 63.200 -0.032 0.000 0.823 540 S HN 0.569 nan 8.310 nan 0.000 0.469 541 E N 1.370 121.577 120.200 0.013 0.000 2.058 541 E HA -0.100 4.132 4.350 -0.197 0.000 0.194 541 E C 2.079 178.703 176.600 0.040 0.000 0.997 541 E CA 0.788 57.202 56.400 0.023 0.000 0.801 541 E CB -0.467 29.246 29.700 0.022 0.000 0.746 541 E HN 0.462 nan 8.360 nan 0.000 0.450 542 L N 0.261 121.514 121.223 0.049 0.000 2.081 542 L HA -0.210 4.011 4.340 -0.197 0.000 0.212 542 L C 2.419 179.351 176.870 0.103 0.000 1.080 542 L CA 0.991 55.872 54.840 0.069 0.000 0.754 542 L CB -0.326 41.778 42.059 0.076 0.000 0.893 542 L HN 0.018 nan 8.230 nan 0.000 0.433 543 V N -0.956 119.024 119.914 0.111 0.000 3.052 543 V HA -0.036 3.966 4.120 -0.197 0.000 0.254 543 V C 1.785 177.955 176.094 0.126 0.000 1.100 543 V CA 1.001 63.404 62.300 0.171 0.000 1.112 543 V CB -0.882 30.994 31.823 0.087 0.000 0.738 543 V HN 0.458 nan 8.190 nan 0.000 0.469 544 K N 0.000 120.441 120.400 0.069 0.000 2.780 544 K HA 0.000 4.202 4.320 -0.197 0.000 0.191 544 K CA 0.000 56.317 56.287 0.050 0.000 0.838 544 K CB 0.000 32.519 32.500 0.032 0.000 1.064 544 K HN 0.000 nan 8.250 nan 0.000 0.543