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 2v77_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSTDTFNYA TYHTLEEIYD FLDLLVAENP HLVSKIQIGN TYEGRPIYVL DATA SEQUENCE KFSTGGSKRP AIWIDTGIHS REWVTQASGV WFAKKITQDY GQDAAFTAIL DATA SEQUENCE DTLDIFLEIV TNPDGFAFTH STNRMWRKTR SHTAGSLcIG VDPNRNWDAG DATA SEQUENCE FGLSGASSNP cSETYHGKFA NSEVEVKSIV DFVKDHGNIK AFISIHSYSQ DATA SEQUENCE LLMYPYGYKT EPVPDQDELD QLSKAAVTAL ASLYGTKFNY GSIIKAIYQA DATA SEQUENCE SGSTIDWTYS QGIKYSFTFE LRDTGRYGFL LPASQIIPTA KETWLALLTI DATA SEQUENCE MEHTLNHP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.631 177.584 0.079 0.000 1.274 1 A CA 0.000 52.090 52.037 0.088 0.000 0.836 1 A CB 0.000 19.022 19.000 0.036 0.000 0.831 2 R N 1.092 121.626 120.500 0.058 0.000 2.254 2 R HA 0.430 4.770 4.340 -0.000 0.000 0.195 2 R C 0.586 176.906 176.300 0.033 0.000 0.957 2 R CA 1.492 57.613 56.100 0.036 0.000 1.024 2 R CB -0.124 30.191 30.300 0.024 0.000 0.952 2 R HN 1.109 nan 8.270 nan 0.000 0.484 3 S N -1.804 113.931 115.700 0.058 0.000 2.596 3 S HA 0.205 4.675 4.470 -0.000 0.000 0.270 3 S C 0.506 175.164 174.600 0.098 0.000 1.155 3 S CA -0.312 57.914 58.200 0.043 0.000 0.827 3 S CB 1.241 64.460 63.200 0.033 0.000 1.130 3 S HN 0.212 nan 8.310 nan 0.000 0.467 4 T N -1.929 112.662 114.554 0.062 0.000 3.113 4 T HA 0.082 4.432 4.350 -0.000 0.000 0.263 4 T C 0.476 175.342 174.700 0.276 0.000 1.143 4 T CA 1.154 63.350 62.100 0.160 0.000 1.090 4 T CB -0.561 68.335 68.868 0.047 0.000 0.922 4 T HN 0.525 nan 8.240 nan 0.000 0.521 5 D N 1.880 122.385 120.400 0.175 0.000 2.305 5 D HA 0.023 4.663 4.640 -0.000 0.000 0.206 5 D C 2.232 178.645 176.300 0.187 0.000 0.974 5 D CA 1.431 55.534 54.000 0.171 0.000 0.871 5 D CB 0.018 40.870 40.800 0.087 0.000 0.947 5 D HN 0.703 nan 8.370 nan 0.000 0.516 6 T N -2.329 112.325 114.554 0.166 0.000 3.060 6 T HA 0.091 4.441 4.350 -0.000 0.000 0.249 6 T C 0.667 175.443 174.700 0.126 0.000 1.079 6 T CA -0.555 61.619 62.100 0.123 0.000 1.013 6 T CB -0.396 68.518 68.868 0.077 0.000 0.975 6 T HN -0.088 nan 8.240 nan 0.000 0.518 7 F N 3.589 123.527 119.950 -0.020 0.000 2.572 7 F HA 0.375 4.902 4.527 -0.000 0.000 0.370 7 F C 0.408 176.044 175.800 -0.274 0.000 1.103 7 F CA -0.870 57.010 58.000 -0.200 0.000 1.286 7 F CB 0.437 39.231 39.000 -0.344 0.000 1.105 7 F HN 0.004 nan 8.300 nan 0.000 0.583 8 N N 5.403 123.726 118.700 -0.627 0.000 2.469 8 N HA 0.039 4.779 4.740 -0.000 0.000 0.239 8 N C -0.140 175.205 175.510 -0.275 0.000 1.053 8 N CA -0.023 52.843 53.050 -0.307 0.000 0.937 8 N CB 0.032 38.371 38.487 -0.246 0.000 1.163 8 N HN 0.602 nan 8.380 nan 0.000 0.509 9 Y N 1.410 121.817 120.300 0.179 0.000 2.546 9 Y HA 0.163 4.713 4.550 -0.000 0.000 0.287 9 Y C 1.772 177.712 175.900 0.067 0.000 1.158 9 Y CA 0.349 58.597 58.100 0.248 0.000 1.307 9 Y CB 0.307 38.958 38.460 0.319 0.000 1.036 9 Y HN 0.655 nan 8.280 nan 0.000 0.532 10 A N -0.742 122.126 122.820 0.080 0.000 2.462 10 A HA 0.304 4.624 4.320 -0.000 0.000 0.261 10 A C 0.655 178.122 177.584 -0.195 0.000 1.323 10 A CA 0.355 52.359 52.037 -0.055 0.000 0.913 10 A CB -0.193 18.791 19.000 -0.027 0.000 1.028 10 A HN 0.153 nan 8.150 nan 0.000 0.511 11 T N -1.679 112.713 114.554 -0.269 0.000 2.883 11 T HA 0.552 4.902 4.350 -0.000 0.000 0.301 11 T C -1.581 172.809 174.700 -0.515 0.000 1.158 11 T CA -0.400 61.463 62.100 -0.396 0.000 1.007 11 T CB 0.651 69.296 68.868 -0.372 0.000 1.186 11 T HN 0.126 nan 8.240 nan 0.000 0.499 12 Y N 2.841 122.992 120.300 -0.249 0.000 2.304 12 Y HA 0.445 4.995 4.550 -0.000 0.000 0.328 12 Y C 1.259 176.879 175.900 -0.467 0.000 1.123 12 Y CA -0.278 57.688 58.100 -0.224 0.000 1.218 12 Y CB 0.637 39.075 38.460 -0.037 0.000 1.207 12 Y HN 0.510 nan 8.280 nan 0.000 0.495 13 H N -0.043 119.054 119.070 0.044 0.000 2.710 13 H HA 0.374 4.930 4.556 0.000 0.000 0.361 13 H C -0.086 175.129 175.328 -0.189 0.000 1.175 13 H CA -0.596 55.420 56.048 -0.054 0.000 1.206 13 H CB 1.861 31.629 29.762 0.010 0.000 1.750 13 H HN 0.647 nan 8.280 nan 0.000 0.553 14 T N -1.338 113.086 114.554 -0.217 0.000 2.847 14 T HA 0.122 4.472 4.350 -0.000 0.000 0.279 14 T C 1.429 176.026 174.700 -0.172 0.000 0.984 14 T CA -0.769 60.921 62.100 -0.684 0.000 0.988 14 T CB 0.994 69.548 68.868 -0.524 0.000 1.040 14 T HN 0.330 nan 8.240 nan 0.000 0.528 15 L N 0.647 121.748 121.223 -0.204 0.000 2.012 15 L HA 0.004 4.344 4.340 -0.000 0.000 0.210 15 L C 2.478 179.253 176.870 -0.158 0.000 1.073 15 L CA 1.957 56.782 54.840 -0.024 0.000 0.748 15 L CB -1.185 40.824 42.059 -0.085 0.000 0.891 15 L HN 0.781 nan 8.230 nan 0.000 0.431 16 E N 0.051 120.189 120.200 -0.103 0.000 2.118 16 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 16 E C 2.142 178.791 176.600 0.082 0.000 0.992 16 E CA 1.632 58.035 56.400 0.007 0.000 0.804 16 E CB -0.199 29.503 29.700 0.004 0.000 0.741 16 E HN 0.619 nan 8.360 nan 0.000 0.458 17 E N -0.111 120.126 120.200 0.062 0.000 2.106 17 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 17 E C 2.060 178.773 176.600 0.188 0.000 0.984 17 E CA 0.807 57.277 56.400 0.117 0.000 0.806 17 E CB -0.094 29.675 29.700 0.116 0.000 0.750 17 E HN 0.287 nan 8.360 nan 0.000 0.458 18 I N 0.207 120.887 120.570 0.184 0.000 2.286 18 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 18 I C 1.981 178.328 176.117 0.383 0.000 1.104 18 I CA 0.775 62.211 61.300 0.227 0.000 1.397 18 I CB -0.162 37.946 38.000 0.180 0.000 1.072 18 I HN 0.124 nan 8.210 nan 0.000 0.417 19 Y N 1.168 121.562 120.300 0.157 0.000 2.293 19 Y HA -0.223 4.327 4.550 0.000 0.000 0.291 19 Y C 2.353 178.283 175.900 0.050 0.000 1.137 19 Y CA 0.732 58.908 58.100 0.126 0.000 1.202 19 Y CB -0.906 37.661 38.460 0.178 0.000 0.990 19 Y HN 0.242 nan 8.280 nan 0.000 0.537 20 D N -0.772 119.766 120.400 0.231 0.000 2.144 20 D HA -0.176 4.464 4.640 -0.000 0.000 0.200 20 D C 2.114 178.449 176.300 0.059 0.000 0.978 20 D CA 0.826 54.894 54.000 0.114 0.000 0.833 20 D CB -0.713 40.157 40.800 0.117 0.000 0.961 20 D HN 0.318 nan 8.370 nan 0.000 0.470 21 F N 1.546 121.467 119.950 -0.048 0.000 2.134 21 F HA -0.146 4.381 4.527 0.000 0.000 0.299 21 F C 2.008 177.698 175.800 -0.184 0.000 1.097 21 F CA 1.110 58.986 58.000 -0.206 0.000 1.264 21 F CB -0.290 38.436 39.000 -0.457 0.000 1.001 21 F HN -0.121 nan 8.300 nan 0.000 0.479 22 L N 0.124 121.255 121.223 -0.153 0.000 2.012 22 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 22 L C 2.226 178.861 176.870 -0.392 0.000 1.073 22 L CA 1.715 56.373 54.840 -0.303 0.000 0.748 22 L CB -1.013 40.921 42.059 -0.209 0.000 0.891 22 L HN 0.117 nan 8.230 nan 0.000 0.431 23 D N 0.061 120.283 120.400 -0.296 0.000 2.144 23 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 23 D C 2.433 178.577 176.300 -0.261 0.000 0.984 23 D CA 1.067 54.910 54.000 -0.263 0.000 0.834 23 D CB -0.104 40.587 40.800 -0.182 0.000 0.955 23 D HN 0.275 nan 8.370 nan 0.000 0.465 24 L N 0.037 121.092 121.223 -0.279 0.000 2.056 24 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 24 L C 2.424 179.092 176.870 -0.338 0.000 1.078 24 L CA 0.438 55.121 54.840 -0.260 0.000 0.749 24 L CB -0.317 41.611 42.059 -0.219 0.000 0.901 24 L HN 0.060 nan 8.230 nan 0.000 0.433 25 L N -0.608 120.287 121.223 -0.545 0.000 2.046 25 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 25 L C 2.344 179.013 176.870 -0.334 0.000 1.077 25 L CA 1.502 56.039 54.840 -0.504 0.000 0.747 25 L CB -0.257 41.358 42.059 -0.741 0.000 0.896 25 L HN -0.073 nan 8.230 nan 0.000 0.432 26 V N -0.422 119.289 119.914 -0.338 0.000 2.307 26 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 26 V C 2.719 178.676 176.094 -0.229 0.000 1.045 26 V CA 1.560 63.691 62.300 -0.283 0.000 1.024 26 V CB -1.183 30.469 31.823 -0.285 0.000 0.651 26 V HN 0.572 nan 8.190 nan 0.000 0.449 27 A N -0.304 122.391 122.820 -0.210 0.000 1.940 27 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 27 A C 2.118 179.613 177.584 -0.148 0.000 1.176 27 A CA 1.963 53.901 52.037 -0.165 0.000 0.631 27 A CB -0.434 18.483 19.000 -0.139 0.000 0.814 27 A HN 0.658 nan 8.150 nan 0.000 0.446 28 E N -0.370 119.740 120.200 -0.150 0.000 2.299 28 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 28 E C -0.175 176.365 176.600 -0.101 0.000 0.998 28 E CA 0.458 56.791 56.400 -0.113 0.000 0.851 28 E CB 0.064 29.700 29.700 -0.108 0.000 0.795 28 E HN 0.538 nan 8.360 nan 0.000 0.492 29 N N 0.873 119.494 118.700 -0.131 0.000 2.672 29 N HA 0.078 4.818 4.740 -0.000 0.000 0.295 29 N C -2.208 173.202 175.510 -0.167 0.000 1.924 29 N CA -0.689 52.298 53.050 -0.104 0.000 0.851 29 N CB 1.197 39.644 38.487 -0.068 0.000 1.281 29 N HN 0.071 nan 8.380 nan 0.000 0.494 30 P HA -0.142 nan 4.420 nan 0.000 0.221 30 P C 0.514 177.552 177.300 -0.437 0.000 1.145 30 P CA 1.371 64.246 63.100 -0.376 0.000 0.795 30 P CB 0.233 31.651 31.700 -0.470 0.000 0.775 31 H N -1.989 117.045 119.070 -0.060 0.000 2.586 31 H HA 0.227 4.783 4.556 -0.000 0.000 0.273 31 H C 1.594 176.879 175.328 -0.072 0.000 0.997 31 H CA 0.014 56.029 56.048 -0.054 0.000 1.177 31 H CB 0.465 30.209 29.762 -0.030 0.000 1.471 31 H HN 0.156 nan 8.280 nan 0.000 0.538 32 L N -0.171 121.039 121.223 -0.021 0.000 2.624 32 L HA 0.246 4.586 4.340 -0.000 0.000 0.222 32 L C 0.067 176.862 176.870 -0.126 0.000 1.046 32 L CA 0.421 55.231 54.840 -0.051 0.000 0.872 32 L CB 0.880 42.941 42.059 0.002 0.000 1.190 32 L HN -0.213 nan 8.230 nan 0.000 0.487 33 V N -0.033 119.757 119.914 -0.207 0.000 2.628 33 V HA 0.695 4.815 4.120 -0.000 0.000 0.306 33 V C -0.351 175.538 176.094 -0.341 0.000 1.045 33 V CA -0.525 61.530 62.300 -0.409 0.000 0.905 33 V CB 1.521 33.061 31.823 -0.471 0.000 0.997 33 V HN 0.162 nan 8.190 nan 0.000 0.436 34 S N 2.532 118.008 115.700 -0.373 0.000 2.548 34 S HA 0.569 5.039 4.470 -0.000 0.000 0.286 34 S C -0.799 173.648 174.600 -0.255 0.000 1.098 34 S CA -0.864 57.188 58.200 -0.247 0.000 0.930 34 S CB 1.985 65.100 63.200 -0.142 0.000 1.070 34 S HN 0.742 nan 8.310 nan 0.000 0.480 35 K N 2.667 122.941 120.400 -0.209 0.000 2.293 35 K HA 0.536 4.856 4.320 -0.000 0.000 0.267 35 K C -1.340 175.220 176.600 -0.066 0.000 1.010 35 K CA -0.396 55.766 56.287 -0.209 0.000 0.875 35 K CB 0.364 32.646 32.500 -0.364 0.000 1.106 35 K HN 0.581 nan 8.250 nan 0.000 0.450 36 I N 3.761 124.358 120.570 0.045 0.000 2.354 36 I HA 0.154 4.324 4.170 -0.000 0.000 0.292 36 I C -0.064 176.196 176.117 0.239 0.000 0.989 36 I CA -0.749 60.644 61.300 0.155 0.000 1.188 36 I CB 1.818 39.955 38.000 0.228 0.000 1.342 36 I HN 0.568 nan 8.210 nan 0.000 0.457 37 Q N 6.604 126.549 119.800 0.241 0.000 2.322 37 Q HA 0.319 4.659 4.340 -0.000 0.000 0.256 37 Q C 0.545 176.623 176.000 0.129 0.000 0.960 37 Q CA -0.366 55.549 55.803 0.185 0.000 0.934 37 Q CB 1.069 29.890 28.738 0.138 0.000 1.200 37 Q HN 0.830 nan 8.270 nan 0.000 0.435 38 I N 0.597 121.232 120.570 0.109 0.000 3.883 38 I HA 0.533 4.703 4.170 -0.000 0.000 0.326 38 I C 0.571 176.746 176.117 0.098 0.000 1.283 38 I CA 0.085 61.473 61.300 0.147 0.000 1.161 38 I CB 0.418 38.530 38.000 0.186 0.000 1.012 38 I HN 0.596 nan 8.210 nan 0.000 0.421 39 G N 0.833 109.655 108.800 0.037 0.000 2.333 39 G HA2 0.238 4.198 3.960 -0.000 0.000 0.288 39 G HA3 0.238 4.198 3.960 -0.000 0.000 0.288 39 G C -2.175 172.711 174.900 -0.023 0.000 1.286 39 G CA -0.909 44.204 45.100 0.021 0.000 0.865 39 G HN 0.239 nan 8.290 nan 0.000 0.506 40 N N -0.252 118.445 118.700 -0.005 0.000 2.225 40 N HA 0.683 5.423 4.740 -0.000 0.000 0.298 40 N C 0.311 175.836 175.510 0.026 0.000 1.076 40 N CA -0.132 52.912 53.050 -0.010 0.000 0.792 40 N CB 2.214 40.693 38.487 -0.013 0.000 1.498 40 N HN 0.863 nan 8.380 nan 0.000 0.474 41 T N -1.747 112.837 114.554 0.050 0.000 2.698 41 T HA -0.001 4.349 4.350 -0.000 0.000 0.295 41 T C 1.082 175.845 174.700 0.105 0.000 1.007 41 T CA -0.027 62.133 62.100 0.101 0.000 0.980 41 T CB 0.260 69.209 68.868 0.135 0.000 1.036 41 T HN 0.503 nan 8.240 nan 0.000 0.526 42 Y N 0.805 121.133 120.300 0.047 0.000 2.151 42 Y HA -0.093 4.457 4.550 0.000 0.000 0.284 42 Y C 2.346 178.273 175.900 0.046 0.000 1.166 42 Y CA 2.019 60.148 58.100 0.049 0.000 1.163 42 Y CB -0.282 38.212 38.460 0.056 0.000 0.974 42 Y HN 0.785 nan 8.280 nan 0.000 0.511 43 E N -0.894 119.364 120.200 0.097 0.000 2.476 43 E HA 0.149 4.499 4.350 -0.000 0.000 0.191 43 E C 1.291 177.884 176.600 -0.011 0.000 1.064 43 E CA 0.461 56.873 56.400 0.020 0.000 0.866 43 E CB -0.074 29.695 29.700 0.116 0.000 0.952 43 E HN 0.677 nan 8.360 nan 0.000 0.492 44 G N 2.137 110.928 108.800 -0.016 0.000 2.175 44 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 44 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 44 G C 0.212 175.126 174.900 0.023 0.000 0.982 44 G CA -0.280 44.815 45.100 -0.009 0.000 0.641 44 G HN 0.167 nan 8.290 nan 0.000 0.527 45 R N 1.563 122.097 120.500 0.056 0.000 2.543 45 R HA 0.390 4.730 4.340 -0.000 0.000 0.277 45 R C -2.097 174.220 176.300 0.029 0.000 1.074 45 R CA -1.178 54.974 56.100 0.087 0.000 1.076 45 R CB 0.627 31.013 30.300 0.143 0.000 0.993 45 R HN 0.204 nan 8.270 nan 0.000 0.459 46 P HA 0.059 nan 4.420 nan 0.000 0.271 46 P C -0.513 176.531 177.300 -0.425 0.000 1.218 46 P CA 0.263 63.158 63.100 -0.342 0.000 0.780 46 P CB 0.730 32.058 31.700 -0.621 0.000 0.901 47 I N 3.252 123.582 120.570 -0.401 0.000 2.355 47 I HA 0.279 4.449 4.170 -0.000 0.000 0.288 47 I C -0.282 175.664 176.117 -0.286 0.000 0.999 47 I CA -0.775 60.409 61.300 -0.193 0.000 1.163 47 I CB 0.639 38.636 38.000 -0.006 0.000 1.316 47 I HN 0.251 nan 8.210 nan 0.000 0.454 48 Y N 5.121 125.409 120.300 -0.019 0.000 2.409 48 Y HA 0.609 5.159 4.550 0.000 0.000 0.339 48 Y C -0.036 175.838 175.900 -0.044 0.000 1.033 48 Y CA -1.062 56.987 58.100 -0.085 0.000 1.094 48 Y CB 1.946 40.256 38.460 -0.250 0.000 1.210 48 Y HN 0.143 nan 8.280 nan 0.000 0.456 49 V N 4.694 124.688 119.914 0.134 0.000 2.540 49 V HA 0.408 4.528 4.120 -0.000 0.000 0.302 49 V C -0.435 175.646 176.094 -0.022 0.000 1.035 49 V CA -1.036 61.267 62.300 0.006 0.000 0.873 49 V CB 1.976 33.765 31.823 -0.056 0.000 0.992 49 V HN 0.582 nan 8.190 nan 0.000 0.428 50 L N 4.515 125.684 121.223 -0.091 0.000 2.292 50 L HA 0.540 4.880 4.340 -0.000 0.000 0.284 50 L C 0.136 176.797 176.870 -0.349 0.000 1.065 50 L CA -0.308 54.373 54.840 -0.265 0.000 0.806 50 L CB 1.250 43.120 42.059 -0.315 0.000 1.175 50 L HN 0.585 nan 8.230 nan 0.000 0.431 51 K N 3.757 123.870 120.400 -0.479 0.000 2.265 51 K HA 0.460 4.780 4.320 -0.000 0.000 0.267 51 K C -1.518 174.685 176.600 -0.661 0.000 0.994 51 K CA -0.460 55.477 56.287 -0.582 0.000 0.860 51 K CB 0.848 33.126 32.500 -0.370 0.000 1.099 51 K HN 0.250 nan 8.250 nan 0.000 0.448 52 F N 2.199 121.950 119.950 -0.332 0.000 2.426 52 F HA 0.360 4.887 4.527 0.000 0.000 0.348 52 F C 0.310 175.976 175.800 -0.224 0.000 1.124 52 F CA -0.462 57.416 58.000 -0.202 0.000 1.008 52 F CB 2.074 41.018 39.000 -0.093 0.000 1.139 52 F HN 0.401 nan 8.300 nan 0.000 0.452 53 S N 0.759 116.418 115.700 -0.068 0.000 2.541 53 S HA 0.475 4.945 4.470 -0.000 0.000 0.271 53 S C 0.100 174.618 174.600 -0.136 0.000 1.133 53 S CA -0.332 57.812 58.200 -0.093 0.000 0.876 53 S CB 1.426 64.584 63.200 -0.071 0.000 1.105 53 S HN 0.717 nan 8.310 nan 0.000 0.470 54 T N 0.407 114.866 114.554 -0.159 0.000 3.174 54 T HA 0.643 4.993 4.350 -0.000 0.000 0.269 54 T C 0.946 175.603 174.700 -0.070 0.000 1.017 54 T CA 0.535 62.526 62.100 -0.182 0.000 0.899 54 T CB -0.281 68.411 68.868 -0.294 0.000 1.077 54 T HN 1.616 nan 8.240 nan 0.000 0.552 55 G N -0.357 108.420 108.800 -0.039 0.000 2.270 55 G HA2 0.465 4.425 3.960 -0.000 0.000 0.268 55 G HA3 0.465 4.425 3.960 -0.000 0.000 0.268 55 G C 0.105 175.012 174.900 0.011 0.000 1.312 55 G CA -0.122 44.973 45.100 -0.008 0.000 1.050 55 G HN 1.693 nan 8.290 nan 0.000 0.474 56 G N -1.436 107.373 108.800 0.015 0.000 2.741 56 G HA2 0.383 4.343 3.960 -0.000 0.000 0.222 56 G HA3 0.383 4.343 3.960 -0.000 0.000 0.222 56 G C 0.175 175.094 174.900 0.031 0.000 1.364 56 G CA 0.994 46.108 45.100 0.025 0.000 0.866 56 G HN 2.318 nan 8.290 nan 0.000 0.555 57 S N -0.149 115.570 115.700 0.032 0.000 2.756 57 S HA 0.591 5.061 4.470 -0.000 0.000 0.303 57 S C 0.340 174.955 174.600 0.025 0.000 1.135 57 S CA 0.466 58.681 58.200 0.026 0.000 1.066 57 S CB 0.284 63.492 63.200 0.014 0.000 1.008 57 S HN 1.303 nan 8.310 nan 0.000 0.482 58 K N 2.220 122.633 120.400 0.023 0.000 3.148 58 K HA -0.173 4.147 4.320 -0.000 0.000 0.267 58 K C -0.079 176.554 176.600 0.055 0.000 0.996 58 K CA 0.518 56.795 56.287 -0.018 0.000 0.737 58 K CB -1.152 31.304 32.500 -0.073 0.000 1.308 58 K HN 0.667 nan 8.250 nan 0.000 0.470 59 R N 0.939 121.515 120.500 0.126 0.000 2.734 59 R HA 0.064 4.404 4.340 -0.000 0.000 0.266 59 R C -1.883 174.563 176.300 0.244 0.000 1.044 59 R CA -1.130 55.062 56.100 0.153 0.000 1.128 59 R CB 0.039 30.421 30.300 0.137 0.000 1.010 59 R HN 0.090 nan 8.270 nan 0.000 0.461 60 P HA 0.043 nan 4.420 nan 0.000 0.269 60 P C -1.278 176.198 177.300 0.293 0.000 1.209 60 P CA 0.130 63.376 63.100 0.242 0.000 0.776 60 P CB 1.029 32.829 31.700 0.168 0.000 0.876 61 A N 2.910 125.930 122.820 0.333 0.000 2.527 61 A HA 0.758 5.078 4.320 -0.000 0.000 0.293 61 A C -0.784 176.996 177.584 0.326 0.000 1.117 61 A CA -0.856 51.396 52.037 0.359 0.000 0.723 61 A CB 1.139 20.458 19.000 0.532 0.000 1.313 61 A HN 0.433 nan 8.150 nan 0.000 0.411 62 I N 1.269 122.040 120.570 0.334 0.000 2.404 62 I HA 0.354 4.524 4.170 -0.000 0.000 0.293 62 I C -0.691 175.650 176.117 0.373 0.000 0.992 62 I CA -0.347 61.137 61.300 0.307 0.000 1.149 62 I CB 1.542 39.661 38.000 0.199 0.000 1.315 62 I HN 0.748 nan 8.210 nan 0.000 0.446 63 W N 8.335 129.715 121.300 0.132 0.000 2.573 63 W HA 0.711 5.371 4.660 -0.000 0.000 0.326 63 W C -1.949 174.489 176.519 -0.135 0.000 1.049 63 W CA -0.865 56.473 57.345 -0.011 0.000 1.220 63 W CB 1.353 30.668 29.460 -0.242 0.000 1.373 63 W HN 0.315 nan 8.180 nan 0.000 0.507 64 I N 5.478 125.662 120.570 -0.643 0.000 2.534 64 I HA 0.161 4.331 4.170 -0.000 0.000 0.288 64 I C -1.065 174.699 176.117 -0.589 0.000 1.077 64 I CA -0.533 60.544 61.300 -0.372 0.000 1.051 64 I CB 2.343 40.267 38.000 -0.127 0.000 1.234 64 I HN 0.367 nan 8.210 nan 0.000 0.425 65 D N 3.012 123.305 120.400 -0.178 0.000 2.575 65 D HA 0.730 5.370 4.640 -0.000 0.000 0.236 65 D C -0.664 175.708 176.300 0.120 0.000 1.075 65 D CA -0.482 53.511 54.000 -0.011 0.000 0.860 65 D CB 2.147 43.152 40.800 0.342 0.000 1.475 65 D HN 0.492 nan 8.370 nan 0.000 0.474 66 T N -2.469 112.142 114.554 0.095 0.000 2.901 66 T HA 0.597 4.947 4.350 -0.000 0.000 0.293 66 T C 0.970 175.702 174.700 0.053 0.000 1.084 66 T CA -0.556 61.602 62.100 0.097 0.000 1.008 66 T CB 1.322 70.253 68.868 0.104 0.000 1.170 66 T HN 1.341 nan 8.240 nan 0.000 0.509 67 G N 0.582 109.407 108.800 0.042 0.000 2.179 67 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.257 67 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.257 67 G C 0.657 175.599 174.900 0.069 0.000 1.010 67 G CA 0.413 45.539 45.100 0.043 0.000 0.736 67 G HN 1.059 nan 8.290 nan 0.000 0.513 68 I N -0.620 119.952 120.570 0.003 0.000 2.361 68 I HA -0.020 4.150 4.170 -0.000 0.000 0.251 68 I C 1.129 177.275 176.117 0.048 0.000 1.133 68 I CA 1.028 62.342 61.300 0.022 0.000 1.413 68 I CB 0.090 38.075 38.000 -0.026 0.000 1.073 68 I HN 0.452 nan 8.210 nan 0.000 0.424 69 H N -0.381 118.744 119.070 0.092 0.000 2.581 69 H HA 0.157 4.713 4.556 0.000 0.000 0.308 69 H C 1.467 176.898 175.328 0.173 0.000 1.040 69 H CA -0.080 56.044 56.048 0.127 0.000 1.231 69 H CB 1.185 31.029 29.762 0.136 0.000 1.396 69 H HN 0.172 nan 8.280 nan 0.000 0.467 70 S N 3.583 119.505 115.700 0.370 0.000 2.383 70 S HA -0.285 4.185 4.470 -0.000 0.000 0.229 70 S C 1.924 176.839 174.600 0.526 0.000 1.030 70 S CA 1.280 59.767 58.200 0.479 0.000 1.002 70 S CB -0.153 63.394 63.200 0.579 0.000 0.829 70 S HN 0.750 nan 8.310 nan 0.000 0.467 71 R N 1.771 122.420 120.500 0.249 0.000 2.280 71 R HA 0.120 4.460 4.340 -0.000 0.000 0.207 71 R C 0.343 176.696 176.300 0.088 0.000 1.043 71 R CA 0.890 56.999 56.100 0.015 0.000 1.006 71 R CB -0.604 29.504 30.300 -0.320 0.000 0.885 71 R HN 0.442 nan 8.270 nan 0.000 0.467 72 E N 1.015 121.392 120.200 0.294 0.000 2.515 72 E HA -0.035 4.315 4.350 -0.000 0.000 0.315 72 E C -0.227 176.674 176.600 0.502 0.000 1.523 72 E CA -0.518 56.138 56.400 0.428 0.000 1.704 72 E CB -0.073 29.884 29.700 0.428 0.000 1.395 72 E HN 0.348 nan 8.360 nan 0.000 0.490 73 W N 0.198 121.612 121.300 0.189 0.000 2.308 73 W HA -0.242 4.418 4.660 0.000 0.000 0.301 73 W C 2.029 178.736 176.519 0.313 0.000 1.220 73 W CA 0.625 58.072 57.345 0.171 0.000 1.240 73 W CB -0.933 28.396 29.460 -0.219 0.000 1.142 73 W HN 0.249 nan 8.180 nan 0.000 0.521 74 V N 1.000 121.243 119.914 0.549 0.000 2.759 74 V HA -0.252 3.868 4.120 -0.000 0.000 0.256 74 V C 2.360 178.628 176.094 0.290 0.000 1.080 74 V CA 2.648 65.229 62.300 0.468 0.000 1.101 74 V CB -0.744 31.297 31.823 0.363 0.000 0.698 74 V HN 0.367 nan 8.190 nan 0.000 0.477 75 T N -2.269 112.456 114.554 0.284 0.000 2.770 75 T HA -0.222 4.128 4.350 -0.000 0.000 0.263 75 T C 1.754 176.513 174.700 0.099 0.000 1.039 75 T CA 1.515 63.730 62.100 0.191 0.000 1.142 75 T CB -0.393 68.602 68.868 0.211 0.000 0.868 75 T HN 0.482 nan 8.240 nan 0.000 0.435 76 Q N 1.538 121.391 119.800 0.088 0.000 2.119 76 Q HA 0.295 4.635 4.340 -0.000 0.000 0.201 76 Q C 2.658 178.658 176.000 0.000 0.000 0.972 76 Q CA 1.532 57.314 55.803 -0.036 0.000 0.847 76 Q CB -0.718 27.861 28.738 -0.265 0.000 0.903 76 Q HN 0.735 nan 8.270 nan 0.000 0.433 77 A N -0.061 122.825 122.820 0.109 0.000 1.930 77 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 77 A C 2.228 179.787 177.584 -0.043 0.000 1.175 77 A CA 1.678 53.773 52.037 0.096 0.000 0.627 77 A CB -0.548 18.547 19.000 0.158 0.000 0.815 77 A HN 0.286 nan 8.150 nan 0.000 0.443 78 S N -0.440 115.171 115.700 -0.148 0.000 2.383 78 S HA -0.018 4.452 4.470 -0.000 0.000 0.227 78 S C 2.058 176.139 174.600 -0.865 0.000 1.026 78 S CA 0.939 58.829 58.200 -0.516 0.000 0.981 78 S CB -0.536 62.372 63.200 -0.487 0.000 0.818 78 S HN 0.760 nan 8.310 nan 0.000 0.472 79 G N 1.439 110.002 108.800 -0.395 0.000 2.418 79 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 79 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 79 G C 1.446 176.292 174.900 -0.090 0.000 1.158 79 G CA 1.042 46.061 45.100 -0.135 0.000 0.771 79 G HN 0.419 nan 8.290 nan 0.000 0.545 80 V N -0.567 119.259 119.914 -0.147 0.000 2.295 80 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 80 V C 2.252 178.245 176.094 -0.169 0.000 1.049 80 V CA 1.873 63.990 62.300 -0.305 0.000 1.024 80 V CB -0.600 30.928 31.823 -0.491 0.000 0.648 80 V HN 0.627 nan 8.190 nan 0.000 0.447 81 W N 0.231 121.365 121.300 -0.277 0.000 2.358 81 W HA -0.186 4.474 4.660 0.000 0.000 0.303 81 W C 2.176 178.481 176.519 -0.356 0.000 1.208 81 W CA 1.540 58.692 57.345 -0.321 0.000 1.274 81 W CB -0.315 28.936 29.460 -0.348 0.000 1.138 81 W HN 0.249 nan 8.180 nan 0.000 0.515 82 F N 0.664 120.596 119.950 -0.030 0.000 2.134 82 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 82 F C 2.548 178.014 175.800 -0.556 0.000 1.097 82 F CA 1.419 59.192 58.000 -0.379 0.000 1.264 82 F CB -1.812 37.138 39.000 -0.083 0.000 1.001 82 F HN -0.015 nan 8.300 nan 0.000 0.479 83 A N -0.039 122.756 122.820 -0.042 0.000 1.883 83 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 83 A C 2.246 179.779 177.584 -0.084 0.000 1.186 83 A CA 2.245 54.318 52.037 0.061 0.000 0.624 83 A CB -0.763 18.506 19.000 0.447 0.000 0.822 83 A HN 0.249 nan 8.150 nan 0.000 0.444 84 K N 0.167 120.490 120.400 -0.130 0.000 2.057 84 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 84 K C 1.961 178.207 176.600 -0.590 0.000 1.050 84 K CA 2.007 58.125 56.287 -0.282 0.000 0.935 84 K CB -0.252 31.993 32.500 -0.425 0.000 0.715 84 K HN 0.290 nan 8.250 nan 0.000 0.439 85 K N 0.797 120.612 120.400 -0.975 0.000 2.063 85 K HA -0.046 4.274 4.320 -0.000 0.000 0.208 85 K C 1.847 177.902 176.600 -0.907 0.000 1.048 85 K CA 1.731 57.306 56.287 -1.188 0.000 0.928 85 K CB -0.419 30.981 32.500 -1.834 0.000 0.713 85 K HN 0.291 nan 8.250 nan 0.000 0.442 86 I N 0.618 120.670 120.570 -0.864 0.000 2.179 86 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 86 I C 2.165 178.156 176.117 -0.210 0.000 1.088 86 I CA 1.888 62.783 61.300 -0.674 0.000 1.357 86 I CB -0.689 36.834 38.000 -0.795 0.000 1.051 86 I HN 0.425 nan 8.210 nan 0.000 0.409 87 T N -2.081 112.380 114.554 -0.154 0.000 2.915 87 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 87 T C 1.797 176.475 174.700 -0.036 0.000 1.071 87 T CA 0.753 62.857 62.100 0.005 0.000 1.132 87 T CB -0.099 68.776 68.868 0.012 0.000 0.878 87 T HN 0.249 nan 8.240 nan 0.000 0.479 88 Q N 0.922 120.618 119.800 -0.175 0.000 2.163 88 Q HA 0.023 4.363 4.340 -0.000 0.000 0.198 88 Q C 1.675 177.611 176.000 -0.106 0.000 0.954 88 Q CA 1.294 56.999 55.803 -0.164 0.000 0.851 88 Q CB -0.272 28.299 28.738 -0.279 0.000 0.928 88 Q HN 0.552 nan 8.270 nan 0.000 0.459 89 D N -0.630 119.690 120.400 -0.134 0.000 2.249 89 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 89 D C 0.105 176.522 176.300 0.195 0.000 0.962 89 D CA 0.157 54.150 54.000 -0.012 0.000 0.860 89 D CB -0.091 40.651 40.800 -0.097 0.000 0.955 89 D HN 0.109 nan 8.370 nan 0.000 0.505 90 Y N 0.810 121.257 120.300 0.245 0.000 2.650 90 Y HA 0.295 4.845 4.550 -0.000 0.000 0.331 90 Y C 1.546 177.519 175.900 0.121 0.000 1.165 90 Y CA 0.929 59.194 58.100 0.275 0.000 1.473 90 Y CB 0.319 38.927 38.460 0.246 0.000 1.224 90 Y HN 0.198 nan 8.280 nan 0.000 0.533 91 G N 4.199 112.463 108.800 -0.894 0.000 2.195 91 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.246 91 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.246 91 G C 0.832 175.587 174.900 -0.242 0.000 0.984 91 G CA 0.567 45.307 45.100 -0.599 0.000 0.633 91 G HN 0.542 nan 8.290 nan 0.000 0.525 92 Q N -0.120 119.595 119.800 -0.143 0.000 2.581 92 Q HA 0.194 4.534 4.340 -0.000 0.000 0.222 92 Q C 0.577 176.556 176.000 -0.036 0.000 0.904 92 Q CA 0.843 56.605 55.803 -0.068 0.000 0.923 92 Q CB 0.151 28.864 28.738 -0.041 0.000 1.117 92 Q HN 0.594 nan 8.270 nan 0.000 0.618 93 D N 0.503 120.909 120.400 0.009 0.000 2.316 93 D HA 0.370 5.010 4.640 -0.000 0.000 0.245 93 D C 0.855 177.181 176.300 0.043 0.000 1.171 93 D CA 0.275 54.306 54.000 0.053 0.000 0.856 93 D CB 1.228 42.103 40.800 0.126 0.000 1.090 93 D HN 0.164 nan 8.370 nan 0.000 0.476 94 A N 4.172 127.000 122.820 0.013 0.000 1.873 94 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 94 A C 2.187 179.777 177.584 0.009 0.000 1.193 94 A CA 2.090 54.123 52.037 -0.007 0.000 0.629 94 A CB -1.152 17.843 19.000 -0.009 0.000 0.826 94 A HN 0.720 nan 8.150 nan 0.000 0.447 95 A N -1.626 121.218 122.820 0.041 0.000 1.877 95 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 95 A C 2.154 179.783 177.584 0.075 0.000 1.186 95 A CA 1.685 53.748 52.037 0.044 0.000 0.620 95 A CB -0.730 18.300 19.000 0.050 0.000 0.822 95 A HN 0.730 nan 8.150 nan 0.000 0.443 96 F N 0.946 120.912 119.950 0.026 0.000 2.206 96 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 96 F C 2.461 178.324 175.800 0.104 0.000 1.090 96 F CA 1.947 59.989 58.000 0.072 0.000 1.323 96 F CB -0.239 38.851 39.000 0.150 0.000 1.028 96 F HN 0.202 nan 8.300 nan 0.000 0.492 97 T N 0.513 115.037 114.554 -0.050 0.000 2.720 97 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 97 T C 2.175 176.829 174.700 -0.077 0.000 1.037 97 T CA 1.327 63.358 62.100 -0.115 0.000 1.144 97 T CB -0.701 68.038 68.868 -0.215 0.000 0.864 97 T HN 0.388 nan 8.240 nan 0.000 0.444 98 A N 1.049 123.816 122.820 -0.087 0.000 1.902 98 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 98 A C 2.284 179.803 177.584 -0.108 0.000 1.181 98 A CA 1.214 53.209 52.037 -0.071 0.000 0.623 98 A CB -0.763 18.203 19.000 -0.057 0.000 0.818 98 A HN 0.519 nan 8.150 nan 0.000 0.443 99 I N -1.137 119.321 120.570 -0.187 0.000 2.127 99 I HA -0.239 3.931 4.170 -0.000 0.000 0.241 99 I C 2.258 178.233 176.117 -0.237 0.000 1.075 99 I CA 1.259 62.431 61.300 -0.214 0.000 1.334 99 I CB -0.226 37.612 38.000 -0.271 0.000 1.040 99 I HN 0.297 nan 8.210 nan 0.000 0.405 100 L N 0.316 121.300 121.223 -0.397 0.000 2.551 100 L HA -0.113 4.227 4.340 -0.000 0.000 0.228 100 L C 1.427 178.220 176.870 -0.127 0.000 1.153 100 L CA 1.567 56.233 54.840 -0.291 0.000 0.851 100 L CB -0.659 41.138 42.059 -0.436 0.000 0.959 100 L HN 0.141 nan 8.230 nan 0.000 0.451 101 D N -1.901 118.475 120.400 -0.039 0.000 2.347 101 D HA -0.015 4.625 4.640 -0.000 0.000 0.213 101 D C 1.606 177.901 176.300 -0.009 0.000 0.985 101 D CA 0.889 54.897 54.000 0.013 0.000 0.879 101 D CB 0.523 41.352 40.800 0.048 0.000 0.919 101 D HN 0.272 nan 8.370 nan 0.000 0.526 102 T N -0.860 113.680 114.554 -0.024 0.000 3.028 102 T HA 0.267 4.617 4.350 -0.000 0.000 0.250 102 T C 0.775 175.487 174.700 0.019 0.000 0.979 102 T CA -0.119 61.979 62.100 -0.002 0.000 1.004 102 T CB 1.192 70.055 68.868 -0.007 0.000 1.120 102 T HN -0.091 nan 8.240 nan 0.000 0.482 103 L N 1.641 122.868 121.223 0.006 0.000 2.334 103 L HA 0.574 4.914 4.340 -0.000 0.000 0.272 103 L C -0.736 176.163 176.870 0.048 0.000 1.020 103 L CA -1.045 53.828 54.840 0.054 0.000 0.812 103 L CB 1.410 43.503 42.059 0.056 0.000 1.264 103 L HN 0.008 nan 8.230 nan 0.000 0.439 104 D N 1.438 121.911 120.400 0.122 0.000 2.268 104 D HA 0.606 5.246 4.640 -0.000 0.000 0.249 104 D C -0.587 175.771 176.300 0.096 0.000 1.008 104 D CA -0.060 53.985 54.000 0.075 0.000 0.939 104 D CB 2.182 43.068 40.800 0.143 0.000 1.170 104 D HN 0.192 nan 8.370 nan 0.000 0.468 105 I N 1.371 121.942 120.570 0.002 0.000 2.466 105 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 105 I C -0.911 175.170 176.117 -0.061 0.000 1.026 105 I CA -0.739 60.619 61.300 0.096 0.000 1.078 105 I CB 1.303 39.395 38.000 0.153 0.000 1.249 105 I HN 0.077 nan 8.210 nan 0.000 0.429 106 F N 6.811 126.845 119.950 0.140 0.000 2.426 106 F HA 0.503 5.030 4.527 -0.000 0.000 0.348 106 F C -0.389 175.227 175.800 -0.307 0.000 1.124 106 F CA -0.715 57.278 58.000 -0.013 0.000 1.008 106 F CB 1.653 40.693 39.000 0.066 0.000 1.139 106 F HN 0.198 nan 8.300 nan 0.000 0.452 107 L N 3.964 125.124 121.223 -0.105 0.000 2.343 107 L HA 0.461 4.801 4.340 -0.000 0.000 0.278 107 L C -0.670 176.054 176.870 -0.243 0.000 0.996 107 L CA -0.356 54.373 54.840 -0.185 0.000 0.831 107 L CB 1.569 43.723 42.059 0.159 0.000 1.232 107 L HN 0.619 nan 8.230 nan 0.000 0.413 108 E N 4.764 124.713 120.200 -0.418 0.000 2.063 108 E HA 0.262 4.612 4.350 -0.000 0.000 0.265 108 E C 0.510 177.090 176.600 -0.034 0.000 0.919 108 E CA -0.177 56.109 56.400 -0.190 0.000 0.756 108 E CB 0.781 30.381 29.700 -0.167 0.000 1.120 108 E HN 0.818 nan 8.360 nan 0.000 0.414 109 I N 3.034 123.629 120.570 0.043 0.000 2.286 109 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 109 I C 0.471 176.590 176.117 0.003 0.000 1.104 109 I CA 0.636 61.965 61.300 0.049 0.000 1.397 109 I CB 0.374 38.424 38.000 0.082 0.000 1.072 109 I HN 0.293 nan 8.210 nan 0.000 0.417 110 V N 1.271 121.217 119.914 0.053 0.000 2.250 110 V HA 0.126 4.246 4.120 -0.000 0.000 0.268 110 V C 0.839 176.996 176.094 0.104 0.000 1.043 110 V CA -0.122 62.166 62.300 -0.019 0.000 0.814 110 V CB 0.622 32.417 31.823 -0.046 0.000 1.072 110 V HN 0.200 nan 8.190 nan 0.000 0.451 111 T N 1.671 116.290 114.554 0.108 0.000 3.035 111 T HA -0.035 4.315 4.350 -0.000 0.000 0.268 111 T C 1.046 175.859 174.700 0.189 0.000 1.109 111 T CA 1.113 63.322 62.100 0.182 0.000 1.119 111 T CB -0.185 68.814 68.868 0.220 0.000 0.900 111 T HN 0.513 nan 8.240 nan 0.000 0.503 112 N N 0.802 119.608 118.700 0.177 0.000 2.790 112 N HA 0.263 5.003 4.740 -0.000 0.000 0.256 112 N C -2.565 173.095 175.510 0.250 0.000 1.409 112 N CA -2.204 50.977 53.050 0.218 0.000 0.799 112 N CB 1.494 40.130 38.487 0.249 0.000 1.170 112 N HN -0.081 nan 8.380 nan 0.000 0.507 113 P HA -0.050 nan 4.420 nan 0.000 0.215 113 P C 0.588 178.049 177.300 0.267 0.000 1.153 113 P CA 1.061 64.305 63.100 0.240 0.000 0.853 113 P CB 0.502 32.330 31.700 0.214 0.000 0.788 114 D N -0.773 119.767 120.400 0.233 0.000 2.097 114 D HA -0.106 4.534 4.640 -0.000 0.000 0.195 114 D C 2.276 178.725 176.300 0.249 0.000 0.989 114 D CA 1.751 55.874 54.000 0.205 0.000 0.827 114 D CB -1.213 39.690 40.800 0.172 0.000 0.966 114 D HN 0.147 nan 8.370 nan 0.000 0.456 115 G N -0.217 108.787 108.800 0.340 0.000 2.418 115 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 115 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 115 G C 1.570 176.802 174.900 0.552 0.000 1.158 115 G CA 0.190 45.591 45.100 0.502 0.000 0.771 115 G HN 0.283 nan 8.290 nan 0.000 0.545 116 F N 1.978 122.119 119.950 0.318 0.000 2.102 116 F HA -0.006 4.521 4.527 -0.000 0.000 0.298 116 F C 2.930 178.940 175.800 0.349 0.000 1.105 116 F CA 1.266 59.458 58.000 0.319 0.000 1.239 116 F CB 0.082 39.205 39.000 0.204 0.000 0.991 116 F HN 0.247 nan 8.300 nan 0.000 0.474 117 A N -0.083 122.916 122.820 0.298 0.000 1.908 117 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 117 A C 2.069 179.760 177.584 0.179 0.000 1.181 117 A CA 1.718 53.845 52.037 0.151 0.000 0.627 117 A CB -1.573 17.509 19.000 0.136 0.000 0.818 117 A HN 0.567 nan 8.150 nan 0.000 0.445 118 F N 1.474 121.449 119.950 0.042 0.000 2.234 118 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 118 F C 2.755 178.570 175.800 0.024 0.000 1.087 118 F CA 2.015 59.985 58.000 -0.049 0.000 1.340 118 F CB -0.077 38.762 39.000 -0.268 0.000 1.031 118 F HN 0.383 nan 8.300 nan 0.000 0.500 119 T N -3.535 111.146 114.554 0.212 0.000 2.962 119 T HA -0.177 4.173 4.350 -0.000 0.000 0.270 119 T C 1.764 176.445 174.700 -0.031 0.000 1.088 119 T CA 1.402 63.570 62.100 0.113 0.000 1.127 119 T CB -0.569 68.482 68.868 0.306 0.000 0.883 119 T HN 0.401 nan 8.240 nan 0.000 0.493 120 H N 1.048 120.132 119.070 0.023 0.000 2.431 120 H HA 0.172 4.728 4.556 0.000 0.000 0.295 120 H C 2.811 178.085 175.328 -0.090 0.000 1.038 120 H CA 1.540 57.580 56.048 -0.012 0.000 1.360 120 H CB 0.190 29.857 29.762 -0.159 0.000 1.433 120 H HN 0.630 nan 8.280 nan 0.000 0.536 121 S N -0.705 114.964 115.700 -0.050 0.000 2.456 121 S HA 0.007 4.477 4.470 -0.000 0.000 0.224 121 S C 1.603 176.034 174.600 -0.282 0.000 1.035 121 S CA 1.034 59.150 58.200 -0.139 0.000 0.940 121 S CB 0.262 63.389 63.200 -0.121 0.000 0.799 121 S HN 0.218 nan 8.310 nan 0.000 0.508 122 T N 0.505 114.740 114.554 -0.532 0.000 3.254 122 T HA 0.321 4.671 4.350 -0.000 0.000 0.267 122 T C -0.271 174.128 174.700 -0.502 0.000 0.946 122 T CA -0.144 61.566 62.100 -0.649 0.000 0.991 122 T CB 0.042 68.159 68.868 -1.252 0.000 1.205 122 T HN 0.381 nan 8.240 nan 0.000 0.494 123 N N 1.086 119.474 118.700 -0.520 0.000 2.581 123 N HA 0.307 5.047 4.740 -0.000 0.000 0.279 123 N C 0.231 175.715 175.510 -0.044 0.000 1.124 123 N CA -0.360 52.600 53.050 -0.149 0.000 0.833 123 N CB 1.607 40.161 38.487 0.112 0.000 1.338 123 N HN -0.148 nan 8.380 nan 0.000 0.533 124 R N 3.045 123.465 120.500 -0.134 0.000 2.170 124 R HA 0.072 4.412 4.340 -0.000 0.000 0.242 124 R C 0.954 177.122 176.300 -0.220 0.000 1.145 124 R CA 1.681 57.625 56.100 -0.261 0.000 0.984 124 R CB -0.030 30.055 30.300 -0.358 0.000 0.869 124 R HN 0.582 nan 8.270 nan 0.000 0.455 125 M N -0.687 118.865 119.600 -0.080 0.000 2.431 125 M HA 0.063 4.543 4.480 -0.000 0.000 0.237 125 M C -0.291 175.997 176.300 -0.020 0.000 1.130 125 M CA -0.285 54.953 55.300 -0.103 0.000 1.002 125 M CB -0.500 32.058 32.600 -0.071 0.000 1.524 125 M HN 0.193 nan 8.290 nan 0.000 0.482 126 W N 2.342 123.639 121.300 -0.006 0.000 2.264 126 W HA -0.031 4.629 4.660 0.000 0.000 0.331 126 W C 1.036 177.575 176.519 0.033 0.000 1.364 126 W CA 0.798 58.198 57.345 0.091 0.000 1.253 126 W CB 0.598 30.251 29.460 0.321 0.000 1.215 126 W HN 0.335 nan 8.180 nan 0.000 0.561 127 R N 3.512 123.613 120.500 -0.666 0.000 2.194 127 R HA 0.072 4.412 4.340 -0.000 0.000 0.194 127 R C 0.599 176.742 176.300 -0.260 0.000 0.985 127 R CA 0.241 56.092 56.100 -0.416 0.000 1.104 127 R CB 0.182 30.172 30.300 -0.517 0.000 1.092 127 R HN 0.332 nan 8.270 nan 0.000 0.555 128 K N 0.859 120.903 120.400 -0.594 0.000 2.386 128 K HA 0.102 4.422 4.320 -0.000 0.000 0.249 128 K C 0.461 177.230 176.600 0.282 0.000 1.055 128 K CA 0.224 56.432 56.287 -0.131 0.000 0.930 128 K CB 0.475 32.841 32.500 -0.223 0.000 1.230 128 K HN 0.151 nan 8.250 nan 0.000 0.507 129 T N -1.105 113.605 114.554 0.259 0.000 2.753 129 T HA 0.208 4.558 4.350 -0.000 0.000 0.309 129 T C 0.764 175.650 174.700 0.310 0.000 1.043 129 T CA -0.539 61.719 62.100 0.264 0.000 0.964 129 T CB 0.521 69.460 68.868 0.118 0.000 1.206 129 T HN 0.336 nan 8.240 nan 0.000 0.528 130 R N 0.523 121.082 120.500 0.098 0.000 2.662 130 R HA 0.274 4.614 4.340 -0.000 0.000 0.396 130 R C 0.534 176.646 176.300 -0.314 0.000 1.096 130 R CA -0.238 55.812 56.100 -0.083 0.000 1.081 130 R CB -0.115 30.088 30.300 -0.162 0.000 1.382 130 R HN 0.853 nan 8.270 nan 0.000 0.580 131 S N 0.936 116.345 115.700 -0.484 0.000 2.614 131 S HA 0.177 4.647 4.470 -0.000 0.000 0.265 131 S C 0.434 174.661 174.600 -0.621 0.000 1.303 131 S CA -0.608 56.879 58.200 -1.189 0.000 1.000 131 S CB 0.955 63.724 63.200 -0.719 0.000 0.935 131 S HN 0.428 nan 8.310 nan 0.000 0.551 132 H N -0.327 118.367 119.070 -0.626 0.000 2.488 132 H HA 0.530 5.086 4.556 -0.000 0.000 0.347 132 H C -1.054 174.225 175.328 -0.081 0.000 1.174 132 H CA -0.562 55.373 56.048 -0.188 0.000 1.307 132 H CB 0.651 30.399 29.762 -0.022 0.000 1.517 132 H HN 0.565 nan 8.280 nan 0.000 0.554 133 T N 1.832 116.275 114.554 -0.184 0.000 2.815 133 T HA 0.491 4.841 4.350 -0.000 0.000 0.289 133 T C 0.002 174.686 174.700 -0.028 0.000 1.000 133 T CA -0.363 61.634 62.100 -0.172 0.000 0.958 133 T CB 0.620 69.446 68.868 -0.069 0.000 0.944 133 T HN 0.883 nan 8.240 nan 0.000 0.442 134 A N 2.075 124.892 122.820 -0.005 0.000 2.567 134 A HA 0.475 4.795 4.320 -0.000 0.000 0.240 134 A C 1.607 179.230 177.584 0.065 0.000 1.053 134 A CA 0.734 52.839 52.037 0.113 0.000 0.755 134 A CB -0.720 18.351 19.000 0.119 0.000 0.978 134 A HN 1.753 nan 8.150 nan 0.000 0.507 135 G N 0.565 109.404 108.800 0.066 0.000 2.159 135 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.256 135 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.256 135 G C 0.340 175.245 174.900 0.008 0.000 0.977 135 G CA 0.862 45.982 45.100 0.034 0.000 0.652 135 G HN 2.008 nan 8.290 nan 0.000 0.531 136 S N -1.504 114.200 115.700 0.006 0.000 2.569 136 S HA 0.724 5.194 4.470 -0.000 0.000 0.280 136 S C 0.938 175.535 174.600 -0.005 0.000 1.111 136 S CA -0.516 57.668 58.200 -0.028 0.000 0.887 136 S CB 1.423 64.569 63.200 -0.091 0.000 1.095 136 S HN 0.402 nan 8.310 nan 0.000 0.476 137 L N 1.410 122.624 121.223 -0.014 0.000 2.554 137 L HA 0.300 4.640 4.340 -0.000 0.000 0.225 137 L C 0.453 177.322 176.870 -0.002 0.000 1.104 137 L CA -0.003 54.838 54.840 0.002 0.000 0.866 137 L CB 0.176 42.237 42.059 0.002 0.000 1.047 137 L HN 0.512 nan 8.230 nan 0.000 0.468 138 c N 1.206 119.789 118.600 -0.029 0.000 2.644 138 c HA 0.296 4.866 4.570 -0.000 0.000 0.417 138 c C 0.696 174.783 174.090 -0.005 0.000 1.304 138 c CA -0.587 55.730 56.329 -0.021 0.000 2.035 138 c CB -0.091 42.373 42.510 -0.076 0.000 2.673 138 c HN 0.134 nan 8.230 nan 0.000 0.602 139 I N 2.994 123.602 120.570 0.064 0.000 2.460 139 I HA 0.615 4.785 4.170 -0.000 0.000 0.298 139 I C 0.660 176.897 176.117 0.200 0.000 0.989 139 I CA 0.416 61.759 61.300 0.071 0.000 1.173 139 I CB 1.118 39.105 38.000 -0.021 0.000 1.338 139 I HN 0.956 nan 8.210 nan 0.000 0.456 140 G N 3.982 112.846 108.800 0.107 0.000 2.692 140 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.686 140 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.686 140 G C -1.333 173.658 174.900 0.152 0.000 1.243 140 G CA -1.067 44.129 45.100 0.161 0.000 0.782 140 G HN 0.503 nan 8.290 nan 0.000 0.625 141 V N 1.605 121.580 119.914 0.100 0.000 2.769 141 V HA 0.573 4.693 4.120 -0.000 0.000 0.312 141 V C -0.113 176.008 176.094 0.045 0.000 1.061 141 V CA -0.609 61.729 62.300 0.064 0.000 0.931 141 V CB 1.977 33.750 31.823 -0.084 0.000 1.010 141 V HN 0.949 nan 8.190 nan 0.000 0.433 142 D N 5.763 126.187 120.400 0.039 0.000 2.338 142 D HA 0.176 4.816 4.640 -0.000 0.000 0.255 142 D C -1.245 175.157 176.300 0.170 0.000 1.237 142 D CA -1.847 52.226 54.000 0.122 0.000 0.883 142 D CB 1.771 42.642 40.800 0.118 0.000 1.087 142 D HN 0.250 nan 8.370 nan 0.000 0.485 143 P HA -0.134 nan 4.420 nan 0.000 0.222 143 P C 0.609 178.126 177.300 0.361 0.000 1.147 143 P CA 0.598 63.813 63.100 0.192 0.000 0.790 143 P CB 0.393 32.206 31.700 0.189 0.000 0.780 144 N N -0.172 118.764 118.700 0.393 0.000 2.295 144 N HA 0.030 4.770 4.740 -0.000 0.000 0.221 144 N C 0.833 176.578 175.510 0.393 0.000 1.129 144 N CA 0.025 53.336 53.050 0.436 0.000 0.836 144 N CB -0.200 38.498 38.487 0.353 0.000 1.040 144 N HN -0.133 nan 8.380 nan 0.000 0.494 145 R N -1.057 119.650 120.500 0.344 0.000 2.539 145 R HA 0.217 4.557 4.340 -0.000 0.000 0.342 145 R C 0.404 176.864 176.300 0.267 0.000 0.941 145 R CA -0.118 56.132 56.100 0.250 0.000 1.146 145 R CB -0.455 29.932 30.300 0.146 0.000 1.541 145 R HN 0.253 nan 8.270 nan 0.000 0.525 146 N N -0.265 118.593 118.700 0.263 0.000 2.280 146 N HA 0.017 4.757 4.740 -0.000 0.000 0.192 146 N C -0.587 174.884 175.510 -0.064 0.000 1.109 146 N CA -0.082 53.033 53.050 0.109 0.000 0.855 146 N CB 0.446 38.840 38.487 -0.155 0.000 0.974 146 N HN -0.024 nan 8.380 nan 0.000 0.482 147 W N 0.952 122.281 121.300 0.048 0.000 2.237 147 W HA 0.188 4.848 4.660 -0.000 0.000 0.335 147 W C 0.581 177.092 176.519 -0.013 0.000 1.230 147 W CA -0.571 56.711 57.345 -0.105 0.000 1.253 147 W CB 0.327 29.748 29.460 -0.065 0.000 1.129 147 W HN -0.048 nan 8.180 nan 0.000 0.590 148 D N 1.699 122.135 120.400 0.060 0.000 2.801 148 D HA 0.375 5.015 4.640 -0.000 0.000 0.232 148 D C -0.814 175.676 176.300 0.316 0.000 1.128 148 D CA 0.163 54.245 54.000 0.137 0.000 1.003 148 D CB -0.593 40.235 40.800 0.047 0.000 1.110 148 D HN 0.341 nan 8.370 nan 0.000 0.477 149 A N 0.560 123.516 122.820 0.226 0.000 2.599 149 A HA 0.590 4.910 4.320 -0.000 0.000 0.281 149 A C 0.955 178.330 177.584 -0.348 0.000 1.137 149 A CA -0.305 51.745 52.037 0.022 0.000 0.767 149 A CB 0.670 19.787 19.000 0.196 0.000 1.266 149 A HN 0.422 nan 8.150 nan 0.000 0.420 150 G N 1.045 109.491 108.800 -0.590 0.000 2.179 150 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 150 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 150 G C 0.132 174.885 174.900 -0.245 0.000 1.010 150 G CA 0.418 45.088 45.100 -0.717 0.000 0.736 150 G HN 1.704 nan 8.290 nan 0.000 0.513 151 F N 0.943 120.767 119.950 -0.209 0.000 2.623 151 F HA 0.367 4.894 4.527 0.000 0.000 0.383 151 F C 1.599 177.265 175.800 -0.223 0.000 1.077 151 F CA 1.540 59.439 58.000 -0.169 0.000 1.268 151 F CB 0.454 39.370 39.000 -0.139 0.000 1.053 151 F HN 1.122 nan 8.300 nan 0.000 0.571 152 G N 5.062 113.056 108.800 -1.343 0.000 2.189 152 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.267 152 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.267 152 G C 0.156 174.817 174.900 -0.399 0.000 0.975 152 G CA 0.377 44.803 45.100 -1.124 0.000 0.644 152 G HN 0.720 nan 8.290 nan 0.000 0.537 153 L N 0.358 121.433 121.223 -0.247 0.000 2.488 153 L HA 0.591 4.931 4.340 -0.000 0.000 0.249 153 L C 1.567 178.419 176.870 -0.031 0.000 1.151 153 L CA -0.300 54.489 54.840 -0.085 0.000 0.806 153 L CB 0.697 42.742 42.059 -0.024 0.000 1.261 153 L HN 0.186 nan 8.230 nan 0.000 0.484 154 S N 0.004 115.710 115.700 0.010 0.000 2.593 154 S HA 0.226 4.696 4.470 -0.000 0.000 0.300 154 S C 0.749 175.368 174.600 0.033 0.000 1.267 154 S CA 0.779 58.990 58.200 0.018 0.000 1.065 154 S CB -0.252 62.962 63.200 0.023 0.000 0.807 154 S HN 0.963 nan 8.310 nan 0.000 0.499 155 G N 2.110 110.918 108.800 0.012 0.000 2.164 155 G HA2 0.301 4.261 3.960 -0.000 0.000 0.154 155 G HA3 0.301 4.261 3.960 -0.000 0.000 0.154 155 G C -0.113 174.794 174.900 0.011 0.000 1.014 155 G CA -0.236 44.874 45.100 0.018 0.000 0.683 155 G HN 1.529 nan 8.290 nan 0.000 0.500 156 A N -1.056 121.768 122.820 0.006 0.000 2.610 156 A HA 0.938 5.258 4.320 -0.000 0.000 0.291 156 A C -0.357 177.236 177.584 0.014 0.000 1.086 156 A CA 0.456 52.506 52.037 0.022 0.000 0.677 156 A CB 1.250 20.286 19.000 0.059 0.000 1.278 156 A HN 1.655 nan 8.150 nan 0.000 0.414 157 S N -0.513 115.159 115.700 -0.047 0.000 2.537 157 S HA 0.559 5.029 4.470 -0.000 0.000 0.301 157 S C 0.937 175.381 174.600 -0.260 0.000 1.092 157 S CA 0.265 58.414 58.200 -0.086 0.000 1.048 157 S CB 1.220 64.383 63.200 -0.061 0.000 1.053 157 S HN 1.735 nan 8.310 nan 0.000 0.501 158 S N 2.693 118.302 115.700 -0.151 0.000 2.556 158 S HA 0.148 4.618 4.470 -0.000 0.000 0.216 158 S C 0.341 174.910 174.600 -0.052 0.000 0.970 158 S CA -0.388 57.733 58.200 -0.131 0.000 0.912 158 S CB -0.720 62.520 63.200 0.067 0.000 0.790 158 S HN 0.767 nan 8.310 nan 0.000 0.504 159 N N 2.261 120.893 118.700 -0.114 0.000 2.406 159 N HA 0.257 4.997 4.740 -0.000 0.000 0.251 159 N C -2.144 173.058 175.510 -0.513 0.000 1.069 159 N CA -1.983 50.929 53.050 -0.230 0.000 0.947 159 N CB 1.203 39.604 38.487 -0.143 0.000 1.111 159 N HN -0.072 nan 8.380 nan 0.000 0.497 160 P HA -0.139 nan 4.420 nan 0.000 0.217 160 P C 0.560 177.522 177.300 -0.562 0.000 1.148 160 P CA 0.997 63.310 63.100 -1.312 0.000 0.828 160 P CB 0.204 31.419 31.700 -0.807 0.000 0.783 161 c N -2.140 116.267 118.600 -0.322 0.000 2.500 161 c HA 0.126 4.696 4.570 -0.000 0.000 0.273 161 c C 1.599 175.611 174.090 -0.130 0.000 1.428 161 c CA -0.134 56.096 56.329 -0.165 0.000 1.766 161 c CB -1.538 40.904 42.510 -0.115 0.000 1.817 161 c HN 0.226 nan 8.230 nan 0.000 0.543 162 S N 0.994 116.613 115.700 -0.135 0.000 2.576 162 S HA 0.041 4.511 4.470 -0.000 0.000 0.276 162 S C 1.221 175.769 174.600 -0.086 0.000 1.339 162 S CA -0.095 58.050 58.200 -0.092 0.000 1.039 162 S CB 0.487 63.645 63.200 -0.070 0.000 0.902 162 S HN 0.427 nan 8.310 nan 0.000 0.516 163 E N 1.880 122.011 120.200 -0.116 0.000 2.338 163 E HA -0.071 4.279 4.350 -0.000 0.000 0.197 163 E C 1.346 177.882 176.600 -0.108 0.000 1.007 163 E CA 1.265 57.567 56.400 -0.164 0.000 0.849 163 E CB -0.205 29.389 29.700 -0.176 0.000 0.774 163 E HN 0.835 nan 8.360 nan 0.000 0.506 164 T N -2.159 112.361 114.554 -0.056 0.000 3.248 164 T HA 0.054 4.404 4.350 -0.000 0.000 0.271 164 T C 0.171 174.872 174.700 0.003 0.000 1.005 164 T CA -0.688 61.401 62.100 -0.017 0.000 0.902 164 T CB -0.657 68.189 68.868 -0.035 0.000 1.102 164 T HN -0.063 nan 8.240 nan 0.000 0.548 165 Y N 4.334 124.548 120.300 -0.143 0.000 2.632 165 Y HA 0.153 4.703 4.550 -0.000 0.000 0.329 165 Y C 1.304 177.115 175.900 -0.148 0.000 1.174 165 Y CA -0.815 57.152 58.100 -0.222 0.000 1.469 165 Y CB 0.435 38.780 38.460 -0.190 0.000 1.242 165 Y HN 0.503 nan 8.280 nan 0.000 0.540 166 H N 3.496 122.280 119.070 -0.476 0.000 2.548 166 H HA 0.410 4.966 4.556 -0.000 0.000 0.268 166 H C 1.015 176.013 175.328 -0.550 0.000 0.975 166 H CA -0.271 55.504 56.048 -0.455 0.000 1.195 166 H CB -0.444 29.001 29.762 -0.529 0.000 1.397 166 H HN 0.907 nan 8.280 nan 0.000 0.572 167 G N 0.452 108.508 108.800 -1.240 0.000 2.707 167 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.686 167 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.686 167 G C 0.385 175.210 174.900 -0.126 0.000 1.315 167 G CA -0.207 44.428 45.100 -0.775 0.000 0.832 167 G HN 0.187 nan 8.290 nan 0.000 0.573 168 K N -0.569 119.769 120.400 -0.104 0.000 2.097 168 K HA 0.055 4.375 4.320 -0.000 0.000 0.206 168 K C 1.106 177.841 176.600 0.225 0.000 1.049 168 K CA 2.461 58.810 56.287 0.104 0.000 0.933 168 K CB -0.423 32.132 32.500 0.093 0.000 0.717 168 K HN 0.951 nan 8.250 nan 0.000 0.442 169 F N -3.052 116.889 119.950 -0.015 0.000 2.741 169 F HA 0.581 5.108 4.527 -0.000 0.000 0.311 169 F C -1.056 174.202 175.800 -0.904 0.000 1.149 169 F CA -2.074 55.686 58.000 -0.400 0.000 0.930 169 F CB 0.527 39.370 39.000 -0.263 0.000 1.312 169 F HN -0.166 nan 8.300 nan 0.000 0.450 170 A N 1.472 123.468 122.820 -1.374 0.000 2.546 170 A HA 0.337 4.657 4.320 -0.000 0.000 0.243 170 A C 0.503 177.809 177.584 -0.464 0.000 1.063 170 A CA 0.605 51.992 52.037 -1.082 0.000 0.757 170 A CB -1.139 17.355 19.000 -0.844 0.000 0.991 170 A HN 1.123 nan 8.150 nan 0.000 0.503 171 N N 0.316 118.711 118.700 -0.507 0.000 2.850 171 N HA -0.265 4.475 4.740 -0.000 0.000 0.249 171 N C 1.144 176.453 175.510 -0.334 0.000 1.060 171 N CA 0.730 53.516 53.050 -0.441 0.000 0.825 171 N CB -1.421 36.862 38.487 -0.340 0.000 1.132 171 N HN 0.973 nan 8.380 nan 0.000 0.564 172 S N -0.400 114.960 115.700 -0.568 0.000 2.399 172 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 172 S C 0.654 175.045 174.600 -0.348 0.000 1.022 172 S CA 0.850 58.596 58.200 -0.757 0.000 0.983 172 S CB 0.161 62.571 63.200 -1.317 0.000 0.803 172 S HN 0.211 nan 8.310 nan 0.000 0.480 173 E N 1.538 121.553 120.200 -0.309 0.000 2.223 173 E HA 0.215 4.565 4.350 -0.000 0.000 0.282 173 E C 0.957 177.475 176.600 -0.136 0.000 1.046 173 E CA -0.154 56.141 56.400 -0.176 0.000 0.857 173 E CB 1.544 31.148 29.700 -0.160 0.000 1.055 173 E HN 0.114 nan 8.360 nan 0.000 0.409 174 V N 3.829 123.722 119.914 -0.035 0.000 2.568 174 V HA -0.305 3.815 4.120 -0.000 0.000 0.253 174 V C 1.357 177.436 176.094 -0.025 0.000 1.072 174 V CA 2.075 64.365 62.300 -0.016 0.000 1.084 174 V CB -0.019 31.829 31.823 0.042 0.000 0.676 174 V HN 0.544 nan 8.190 nan 0.000 0.469 175 E N -0.372 119.826 120.200 -0.004 0.000 2.153 175 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 175 E C 2.023 178.604 176.600 -0.032 0.000 0.988 175 E CA 1.497 57.916 56.400 0.032 0.000 0.811 175 E CB -0.229 29.521 29.700 0.084 0.000 0.746 175 E HN 0.558 nan 8.360 nan 0.000 0.466 176 V N 0.355 120.144 119.914 -0.209 0.000 2.379 176 V HA -0.124 3.996 4.120 -0.000 0.000 0.243 176 V C 2.092 177.861 176.094 -0.541 0.000 1.035 176 V CA 1.266 63.235 62.300 -0.551 0.000 1.035 176 V CB -0.253 31.011 31.823 -0.932 0.000 0.673 176 V HN 0.096 nan 8.190 nan 0.000 0.457 177 K N 0.978 121.157 120.400 -0.369 0.000 2.103 177 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 177 K C 2.245 178.771 176.600 -0.124 0.000 1.048 177 K CA 1.839 57.968 56.287 -0.263 0.000 0.930 177 K CB -0.599 31.806 32.500 -0.159 0.000 0.716 177 K HN 0.400 nan 8.250 nan 0.000 0.444 178 S N 0.292 115.962 115.700 -0.050 0.000 2.382 178 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 178 S C 1.849 176.521 174.600 0.120 0.000 1.027 178 S CA 1.475 59.706 58.200 0.052 0.000 0.991 178 S CB -0.305 62.941 63.200 0.077 0.000 0.823 178 S HN 0.291 nan 8.310 nan 0.000 0.469 179 I N 0.800 121.429 120.570 0.097 0.000 2.286 179 I HA -0.104 4.066 4.170 -0.000 0.000 0.245 179 I C 2.174 178.390 176.117 0.165 0.000 1.104 179 I CA 0.684 62.084 61.300 0.167 0.000 1.397 179 I CB -0.468 37.703 38.000 0.286 0.000 1.072 179 I HN 0.124 nan 8.210 nan 0.000 0.417 180 V N 1.075 120.981 119.914 -0.013 0.000 2.287 180 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 180 V C 2.082 178.249 176.094 0.122 0.000 1.053 180 V CA 2.144 64.411 62.300 -0.056 0.000 1.027 180 V CB -0.663 30.922 31.823 -0.396 0.000 0.646 180 V HN 0.409 nan 8.190 nan 0.000 0.447 181 D N -0.764 119.684 120.400 0.080 0.000 2.144 181 D HA -0.171 4.469 4.640 -0.000 0.000 0.199 181 D C 1.847 178.227 176.300 0.135 0.000 0.984 181 D CA 1.283 55.342 54.000 0.099 0.000 0.834 181 D CB -0.325 40.522 40.800 0.079 0.000 0.955 181 D HN 0.495 nan 8.370 nan 0.000 0.465 182 F N 1.277 121.270 119.950 0.071 0.000 2.102 182 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 182 F C 2.144 177.992 175.800 0.081 0.000 1.105 182 F CA 1.027 59.076 58.000 0.082 0.000 1.239 182 F CB -0.269 38.793 39.000 0.104 0.000 0.991 182 F HN -0.218 nan 8.300 nan 0.000 0.474 183 V N 1.058 121.057 119.914 0.142 0.000 2.287 183 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 183 V C 2.356 178.458 176.094 0.014 0.000 1.053 183 V CA 2.383 64.732 62.300 0.082 0.000 1.027 183 V CB -0.726 31.274 31.823 0.295 0.000 0.646 183 V HN 0.314 nan 8.190 nan 0.000 0.447 184 K N -0.343 120.106 120.400 0.081 0.000 2.097 184 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 184 K C 1.989 178.574 176.600 -0.025 0.000 1.050 184 K CA 1.590 57.907 56.287 0.049 0.000 0.938 184 K CB -0.292 32.266 32.500 0.096 0.000 0.718 184 K HN 0.418 nan 8.250 nan 0.000 0.442 185 D N 0.516 120.871 120.400 -0.074 0.000 2.123 185 D HA -0.185 4.455 4.640 -0.000 0.000 0.200 185 D C 1.901 178.093 176.300 -0.180 0.000 0.976 185 D CA 1.126 55.060 54.000 -0.109 0.000 0.831 185 D CB -0.014 40.726 40.800 -0.100 0.000 0.974 185 D HN 0.216 nan 8.370 nan 0.000 0.469 186 H N -0.045 118.769 119.070 -0.426 0.000 2.299 186 H HA -0.069 4.487 4.556 -0.000 0.000 0.302 186 H C 1.540 176.750 175.328 -0.195 0.000 1.078 186 H CA 2.367 58.161 56.048 -0.424 0.000 1.323 186 H CB -0.232 29.068 29.762 -0.770 0.000 1.381 186 H HN 0.325 nan 8.280 nan 0.000 0.498 187 G N 0.759 109.575 108.800 0.028 0.000 2.196 187 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.268 187 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.268 187 G C 0.532 175.500 174.900 0.113 0.000 0.975 187 G CA 0.863 45.984 45.100 0.034 0.000 0.648 187 G HN 0.574 nan 8.290 nan 0.000 0.538 188 N N -0.091 118.822 118.700 0.355 0.000 2.588 188 N HA 0.280 5.020 4.740 -0.000 0.000 0.298 188 N C -0.027 175.690 175.510 0.345 0.000 1.718 188 N CA -0.507 52.723 53.050 0.300 0.000 0.888 188 N CB 0.092 38.709 38.487 0.216 0.000 1.389 188 N HN 0.177 nan 8.380 nan 0.000 0.491 189 I N 1.252 121.955 120.570 0.221 0.000 2.352 189 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 189 I C 1.189 177.433 176.117 0.211 0.000 1.036 189 I CA -0.056 61.350 61.300 0.176 0.000 1.336 189 I CB 1.397 39.507 38.000 0.183 0.000 1.407 189 I HN 0.020 nan 8.210 nan 0.000 0.497 190 K N 4.453 125.007 120.400 0.256 0.000 2.308 190 K HA 0.340 4.660 4.320 -0.000 0.000 0.197 190 K C 0.403 177.228 176.600 0.376 0.000 1.049 190 K CA 0.383 56.836 56.287 0.276 0.000 0.991 190 K CB 0.738 33.408 32.500 0.284 0.000 0.836 190 K HN 0.641 nan 8.250 nan 0.000 0.500 191 A N 0.914 123.973 122.820 0.399 0.000 2.449 191 A HA 0.682 5.002 4.320 -0.000 0.000 0.302 191 A C -1.782 176.111 177.584 0.514 0.000 1.048 191 A CA -0.577 51.746 52.037 0.478 0.000 0.708 191 A CB 1.186 20.447 19.000 0.435 0.000 1.274 191 A HN 0.102 nan 8.150 nan 0.000 0.410 192 F N 2.375 122.553 119.950 0.380 0.000 2.579 192 F HA 0.689 5.216 4.527 0.000 0.000 0.325 192 F C -1.208 174.865 175.800 0.455 0.000 1.162 192 F CA -0.816 57.434 58.000 0.418 0.000 0.946 192 F CB 1.306 40.444 39.000 0.229 0.000 1.211 192 F HN 0.419 nan 8.300 nan 0.000 0.447 193 I N 4.718 125.583 120.570 0.491 0.000 2.411 193 I HA 0.289 4.459 4.170 -0.000 0.000 0.284 193 I C -0.365 176.033 176.117 0.470 0.000 1.012 193 I CA -0.645 60.973 61.300 0.531 0.000 1.119 193 I CB 1.804 40.063 38.000 0.432 0.000 1.261 193 I HN 0.462 nan 8.210 nan 0.000 0.448 194 S N 7.458 123.506 115.700 0.581 0.000 2.422 194 S HA 0.612 5.082 4.470 -0.000 0.000 0.308 194 S C -0.419 174.507 174.600 0.543 0.000 1.097 194 S CA -0.496 58.024 58.200 0.533 0.000 1.099 194 S CB 0.310 63.856 63.200 0.576 0.000 0.976 194 S HN 0.418 nan 8.310 nan 0.000 0.471 195 I N 6.215 127.031 120.570 0.409 0.000 2.353 195 I HA 0.438 4.608 4.170 -0.000 0.000 0.293 195 I C 0.580 176.875 176.117 0.297 0.000 0.992 195 I CA -0.538 61.016 61.300 0.424 0.000 1.268 195 I CB 0.893 39.084 38.000 0.319 0.000 1.387 195 I HN 0.624 nan 8.210 nan 0.000 0.478 196 H N 3.253 122.530 119.070 0.345 0.000 2.906 196 H HA 0.678 5.234 4.556 0.000 0.000 0.337 196 H C -0.703 174.825 175.328 0.334 0.000 1.257 196 H CA -0.812 55.432 56.048 0.327 0.000 1.192 196 H CB 2.404 32.347 29.762 0.301 0.000 1.912 196 H HN 0.599 nan 8.280 nan 0.000 0.573 197 S N 0.016 116.014 115.700 0.496 0.000 2.550 197 S HA 0.475 4.945 4.470 -0.000 0.000 0.270 197 S C -1.489 173.353 174.600 0.403 0.000 1.145 197 S CA -0.900 57.550 58.200 0.416 0.000 0.852 197 S CB 1.620 65.081 63.200 0.436 0.000 1.119 197 S HN 0.630 nan 8.310 nan 0.000 0.465 198 Y N -0.604 119.769 120.300 0.122 0.000 2.675 198 Y HA 0.935 5.485 4.550 -0.000 0.000 0.328 198 Y C 0.813 176.683 175.900 -0.050 0.000 1.092 198 Y CA -0.736 57.367 58.100 0.006 0.000 1.190 198 Y CB 1.247 39.628 38.460 -0.132 0.000 1.350 198 Y HN 0.781 nan 8.280 nan 0.000 0.525 199 S N -1.877 113.827 115.700 0.006 0.000 4.147 199 S HA -0.137 4.333 4.470 -0.000 0.000 0.104 199 S C -0.522 173.937 174.600 -0.235 0.000 0.835 199 S CA 0.083 58.210 58.200 -0.121 0.000 1.039 199 S CB -0.904 62.149 63.200 -0.244 0.000 0.602 199 S HN 0.791 nan 8.310 nan 0.000 0.742 200 Q N 0.483 120.028 119.800 -0.424 0.000 2.451 200 Q HA -0.156 4.184 4.340 -0.000 0.000 0.334 200 Q C -1.106 174.293 176.000 -1.001 0.000 1.462 200 Q CA 0.934 56.006 55.803 -1.218 0.000 0.876 200 Q CB -1.366 26.872 28.738 -0.834 0.000 1.125 200 Q HN 0.636 nan 8.270 nan 0.000 0.358 201 L N 0.657 121.554 121.223 -0.543 0.000 2.424 201 L HA 0.752 5.092 4.340 -0.000 0.000 0.258 201 L C -0.986 176.005 176.870 0.201 0.000 0.995 201 L CA -1.226 53.575 54.840 -0.065 0.000 0.821 201 L CB 1.645 43.641 42.059 -0.106 0.000 1.383 201 L HN 0.163 nan 8.230 nan 0.000 0.410 202 L N 2.643 123.968 121.223 0.170 0.000 2.372 202 L HA 0.696 5.036 4.340 -0.000 0.000 0.274 202 L C -1.024 175.866 176.870 0.033 0.000 0.988 202 L CA -0.033 54.773 54.840 -0.056 0.000 0.833 202 L CB 1.516 43.467 42.059 -0.179 0.000 1.236 202 L HN 0.557 nan 8.230 nan 0.000 0.410 203 M N 4.820 124.427 119.600 0.011 0.000 2.644 203 M HA 0.582 5.062 4.480 -0.000 0.000 0.304 203 M C -1.362 174.954 176.300 0.026 0.000 1.215 203 M CA -0.672 54.584 55.300 -0.074 0.000 0.871 203 M CB 2.362 34.864 32.600 -0.164 0.000 1.740 203 M HN 0.572 nan 8.290 nan 0.000 0.464 204 Y N -1.853 118.407 120.300 -0.067 0.000 2.662 204 Y HA 0.853 5.403 4.550 -0.000 0.000 0.335 204 Y C -3.010 172.706 175.900 -0.307 0.000 1.066 204 Y CA -3.245 54.680 58.100 -0.291 0.000 1.116 204 Y CB -0.515 37.677 38.460 -0.446 0.000 1.308 204 Y HN 0.343 nan 8.280 nan 0.000 0.502 205 P HA 0.089 nan 4.420 nan 0.000 0.269 205 P C -1.403 175.657 177.300 -0.401 0.000 1.217 205 P CA 0.451 63.292 63.100 -0.432 0.000 0.783 205 P CB 0.280 31.406 31.700 -0.957 0.000 0.898 206 Y N -0.870 119.339 120.300 -0.151 0.000 2.567 206 Y HA 0.534 5.084 4.550 -0.000 0.000 0.333 206 Y C 1.750 177.591 175.900 -0.098 0.000 1.106 206 Y CA -0.326 57.698 58.100 -0.126 0.000 1.157 206 Y CB 1.310 39.641 38.460 -0.215 0.000 1.277 206 Y HN 0.390 nan 8.280 nan 0.000 0.490 207 G N -0.627 108.290 108.800 0.194 0.000 2.743 207 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.206 207 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.206 207 G C 0.914 175.914 174.900 0.168 0.000 1.115 207 G CA 0.206 45.387 45.100 0.136 0.000 0.782 207 G HN 0.777 nan 8.290 nan 0.000 0.524 208 Y N 1.515 121.865 120.300 0.083 0.000 2.517 208 Y HA 0.427 4.977 4.550 0.000 0.000 0.281 208 Y C 0.688 176.587 175.900 -0.000 0.000 1.125 208 Y CA -0.099 58.022 58.100 0.034 0.000 1.283 208 Y CB 0.093 38.564 38.460 0.018 0.000 1.042 208 Y HN 0.156 nan 8.280 nan 0.000 0.547 209 K N -0.829 119.245 120.400 -0.544 0.000 2.512 209 K HA 0.395 4.715 4.320 -0.000 0.000 0.263 209 K C 0.169 176.635 176.600 -0.223 0.000 0.966 209 K CA -0.118 55.899 56.287 -0.450 0.000 0.851 209 K CB 1.541 33.580 32.500 -0.769 0.000 1.395 209 K HN -0.027 nan 8.250 nan 0.000 0.440 210 T N -2.866 111.609 114.554 -0.131 0.000 3.067 210 T HA -0.072 4.278 4.350 -0.000 0.000 0.261 210 T C 0.480 175.162 174.700 -0.030 0.000 1.110 210 T CA 0.283 62.347 62.100 -0.060 0.000 1.113 210 T CB -0.177 68.666 68.868 -0.041 0.000 0.917 210 T HN 0.693 nan 8.240 nan 0.000 0.499 211 E N 3.169 123.339 120.200 -0.050 0.000 2.480 211 E HA 0.117 4.467 4.350 -0.000 0.000 0.258 211 E C -2.459 174.202 176.600 0.101 0.000 0.984 211 E CA -1.766 54.637 56.400 0.006 0.000 0.930 211 E CB 0.376 30.058 29.700 -0.030 0.000 0.936 211 E HN 0.210 nan 8.360 nan 0.000 0.466 212 P HA -0.029 nan 4.420 nan 0.000 0.271 212 P C -0.808 176.518 177.300 0.044 0.000 1.218 212 P CA -0.377 62.752 63.100 0.049 0.000 0.780 212 P CB 0.719 32.434 31.700 0.024 0.000 0.901 213 V N 1.174 121.006 119.914 -0.137 0.000 2.924 213 V HA 0.152 4.272 4.120 -0.000 0.000 0.305 213 V C -1.654 174.385 176.094 -0.091 0.000 1.073 213 V CA -1.159 60.978 62.300 -0.272 0.000 1.098 213 V CB -0.157 31.168 31.823 -0.830 0.000 1.000 213 V HN 0.443 nan 8.190 nan 0.000 0.484 214 P HA -0.088 nan 4.420 nan 0.000 0.218 214 P C 0.606 177.899 177.300 -0.012 0.000 1.148 214 P CA 1.504 64.628 63.100 0.039 0.000 0.822 214 P CB 0.061 31.814 31.700 0.088 0.000 0.784 215 D N -1.219 119.159 120.400 -0.037 0.000 2.395 215 D HA -0.020 4.620 4.640 -0.000 0.000 0.226 215 D C 1.607 177.780 176.300 -0.212 0.000 1.146 215 D CA -0.021 53.922 54.000 -0.095 0.000 0.830 215 D CB 0.035 40.795 40.800 -0.068 0.000 0.958 215 D HN 0.182 nan 8.370 nan 0.000 0.501 216 Q N 1.470 121.139 119.800 -0.218 0.000 2.077 216 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 216 Q C 1.401 177.241 176.000 -0.266 0.000 0.989 216 Q CA 1.706 57.337 55.803 -0.288 0.000 0.853 216 Q CB -0.057 28.605 28.738 -0.126 0.000 0.907 216 Q HN 0.260 nan 8.270 nan 0.000 0.418 217 D N -0.123 120.193 120.400 -0.139 0.000 2.104 217 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 217 D C 1.856 178.085 176.300 -0.118 0.000 0.994 217 D CA 1.831 55.775 54.000 -0.095 0.000 0.830 217 D CB -0.142 40.630 40.800 -0.047 0.000 0.959 217 D HN 0.443 nan 8.370 nan 0.000 0.452 218 E N -0.463 119.666 120.200 -0.118 0.000 2.047 218 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 218 E C 2.329 178.833 176.600 -0.160 0.000 0.987 218 E CA 0.750 57.093 56.400 -0.096 0.000 0.799 218 E CB -0.132 29.552 29.700 -0.026 0.000 0.752 218 E HN 0.369 nan 8.360 nan 0.000 0.449 219 L N 0.542 121.607 121.223 -0.264 0.000 2.141 219 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 219 L C 2.280 178.930 176.870 -0.367 0.000 1.094 219 L CA 1.400 56.041 54.840 -0.331 0.000 0.763 219 L CB -0.374 41.253 42.059 -0.721 0.000 0.908 219 L HN 0.222 nan 8.230 nan 0.000 0.437 220 D N -0.803 119.331 120.400 -0.444 0.000 2.117 220 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 220 D C 2.320 178.563 176.300 -0.096 0.000 0.982 220 D CA 0.845 54.774 54.000 -0.119 0.000 0.828 220 D CB 0.243 41.063 40.800 0.033 0.000 0.967 220 D HN 0.126 nan 8.370 nan 0.000 0.464 221 Q N -0.187 119.543 119.800 -0.117 0.000 2.119 221 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 221 Q C 2.194 178.078 176.000 -0.194 0.000 0.972 221 Q CA 0.537 56.268 55.803 -0.120 0.000 0.847 221 Q CB -0.404 28.288 28.738 -0.075 0.000 0.903 221 Q HN 0.355 nan 8.270 nan 0.000 0.433 222 L N 0.639 121.726 121.223 -0.226 0.000 2.056 222 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 222 L C 2.083 178.765 176.870 -0.313 0.000 1.078 222 L CA 1.668 56.326 54.840 -0.303 0.000 0.749 222 L CB -0.726 41.108 42.059 -0.376 0.000 0.901 222 L HN -0.019 nan 8.230 nan 0.000 0.433 223 S N -0.286 115.257 115.700 -0.262 0.000 2.368 223 S HA -0.243 4.227 4.470 -0.000 0.000 0.225 223 S C 1.961 176.168 174.600 -0.656 0.000 1.030 223 S CA 1.655 59.636 58.200 -0.365 0.000 0.999 223 S CB -0.355 62.779 63.200 -0.110 0.000 0.844 223 S HN 0.485 nan 8.310 nan 0.000 0.459 224 K N 1.351 121.244 120.400 -0.846 0.000 2.057 224 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 224 K C 2.222 178.630 176.600 -0.321 0.000 1.049 224 K CA 1.206 57.056 56.287 -0.728 0.000 0.931 224 K CB -0.343 31.917 32.500 -0.400 0.000 0.714 224 K HN 0.302 nan 8.250 nan 0.000 0.440 225 A N 1.023 123.688 122.820 -0.257 0.000 1.902 225 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 225 A C 2.322 179.800 177.584 -0.176 0.000 1.181 225 A CA 1.836 53.772 52.037 -0.169 0.000 0.623 225 A CB -0.776 18.139 19.000 -0.142 0.000 0.818 225 A HN 0.487 nan 8.150 nan 0.000 0.443 226 A N -0.036 122.643 122.820 -0.234 0.000 1.902 226 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 226 A C 2.318 179.799 177.584 -0.172 0.000 1.181 226 A CA 2.216 54.125 52.037 -0.214 0.000 0.623 226 A CB -1.241 17.588 19.000 -0.285 0.000 0.818 226 A HN 1.183 nan 8.150 nan 0.000 0.443 227 V N -2.943 116.868 119.914 -0.171 0.000 2.667 227 V HA -0.116 4.004 4.120 -0.000 0.000 0.252 227 V C 2.060 178.121 176.094 -0.055 0.000 1.065 227 V CA 2.538 64.781 62.300 -0.094 0.000 1.083 227 V CB -1.583 30.281 31.823 0.069 0.000 0.692 227 V HN 0.397 nan 8.190 nan 0.000 0.468 228 T N 1.172 115.689 114.554 -0.063 0.000 2.777 228 T HA 0.054 4.404 4.350 -0.000 0.000 0.266 228 T C 2.187 176.856 174.700 -0.051 0.000 1.040 228 T CA 1.800 63.880 62.100 -0.034 0.000 1.141 228 T CB -0.450 68.396 68.868 -0.036 0.000 0.868 228 T HN 0.741 nan 8.240 nan 0.000 0.444 229 A N 1.256 124.028 122.820 -0.081 0.000 1.898 229 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 229 A C 2.274 179.804 177.584 -0.091 0.000 1.181 229 A CA 1.163 53.150 52.037 -0.084 0.000 0.620 229 A CB -0.892 18.046 19.000 -0.103 0.000 0.819 229 A HN 0.483 nan 8.150 nan 0.000 0.442 230 L N -0.552 120.602 121.223 -0.116 0.000 2.012 230 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 230 L C 2.727 179.551 176.870 -0.077 0.000 1.073 230 L CA 1.670 56.427 54.840 -0.137 0.000 0.748 230 L CB -0.318 41.568 42.059 -0.287 0.000 0.891 230 L HN 0.374 nan 8.230 nan 0.000 0.431 231 A N -0.673 122.125 122.820 -0.038 0.000 2.067 231 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 231 A C 2.421 180.002 177.584 -0.005 0.000 1.158 231 A CA 1.467 53.517 52.037 0.021 0.000 0.661 231 A CB -0.791 18.241 19.000 0.054 0.000 0.801 231 A HN 0.687 nan 8.150 nan 0.000 0.452 232 S N -0.552 115.124 115.700 -0.040 0.000 2.419 232 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 232 S C 1.739 176.277 174.600 -0.104 0.000 1.019 232 S CA 1.480 59.647 58.200 -0.055 0.000 0.982 232 S CB -0.410 62.755 63.200 -0.058 0.000 0.789 232 S HN 0.369 nan 8.310 nan 0.000 0.490 233 L N 0.163 121.278 121.223 -0.181 0.000 2.034 233 L HA 0.287 4.627 4.340 -0.000 0.000 0.203 233 L C 1.593 178.177 176.870 -0.476 0.000 1.074 233 L CA 1.610 56.201 54.840 -0.415 0.000 0.748 233 L CB -0.555 41.129 42.059 -0.625 0.000 0.905 233 L HN 0.420 nan 8.230 nan 0.000 0.439 234 Y N -1.616 118.697 120.300 0.021 0.000 2.500 234 Y HA 0.448 4.998 4.550 -0.000 0.000 0.246 234 Y C 1.515 177.439 175.900 0.041 0.000 1.146 234 Y CA 0.076 58.193 58.100 0.029 0.000 1.230 234 Y CB 0.570 39.047 38.460 0.029 0.000 1.214 234 Y HN 0.226 nan 8.280 nan 0.000 0.526 235 G N 0.702 109.590 108.800 0.146 0.000 2.157 235 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 235 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 235 G C 0.121 175.113 174.900 0.152 0.000 0.979 235 G CA 0.233 45.407 45.100 0.122 0.000 0.650 235 G HN 0.222 nan 8.290 nan 0.000 0.529 236 T N 1.691 116.365 114.554 0.201 0.000 2.867 236 T HA 0.364 4.714 4.350 -0.000 0.000 0.297 236 T C 0.565 175.438 174.700 0.288 0.000 0.989 236 T CA 0.517 62.768 62.100 0.250 0.000 1.159 236 T CB 0.813 69.875 68.868 0.323 0.000 0.928 236 T HN 0.394 nan 8.240 nan 0.000 0.538 237 K N 2.862 123.427 120.400 0.275 0.000 2.234 237 K HA 0.433 4.753 4.320 -0.000 0.000 0.277 237 K C -0.901 175.929 176.600 0.383 0.000 1.038 237 K CA -0.406 56.047 56.287 0.277 0.000 0.888 237 K CB 0.724 33.318 32.500 0.157 0.000 1.091 237 K HN 0.364 nan 8.250 nan 0.000 0.467 238 F N 1.653 121.668 119.950 0.109 0.000 2.495 238 F HA 0.342 4.869 4.527 0.000 0.000 0.327 238 F C 0.574 176.451 175.800 0.127 0.000 1.103 238 F CA -0.935 57.136 58.000 0.118 0.000 0.949 238 F CB 1.463 40.548 39.000 0.141 0.000 1.142 238 F HN 0.431 nan 8.300 nan 0.000 0.457 239 N N 1.741 120.546 118.700 0.176 0.000 2.476 239 N HA 0.464 5.204 4.740 -0.000 0.000 0.276 239 N C -1.294 174.309 175.510 0.155 0.000 1.204 239 N CA -0.241 52.852 53.050 0.072 0.000 0.974 239 N CB 1.941 40.385 38.487 -0.072 0.000 1.204 239 N HN 0.597 nan 8.380 nan 0.000 0.543 240 Y N -3.327 116.985 120.300 0.021 0.000 2.638 240 Y HA 0.779 5.329 4.550 0.000 0.000 0.335 240 Y C -0.000 175.865 175.900 -0.059 0.000 1.155 240 Y CA -0.985 57.115 58.100 0.001 0.000 1.046 240 Y CB 1.121 39.624 38.460 0.073 0.000 1.303 240 Y HN 0.734 nan 8.280 nan 0.000 0.460 241 G N 0.264 109.048 108.800 -0.028 0.000 2.352 241 G HA2 0.418 4.378 3.960 -0.000 0.000 0.283 241 G HA3 0.418 4.378 3.960 -0.000 0.000 0.283 241 G C -1.271 173.021 174.900 -1.014 0.000 1.308 241 G CA -0.587 44.293 45.100 -0.367 0.000 0.892 241 G HN 1.365 nan 8.290 nan 0.000 0.504 242 S N -0.709 114.451 115.700 -0.900 0.000 2.585 242 S HA 0.442 4.912 4.470 -0.000 0.000 0.273 242 S C 1.694 176.056 174.600 -0.397 0.000 1.339 242 S CA 0.108 57.871 58.200 -0.728 0.000 1.028 242 S CB 0.985 63.993 63.200 -0.319 0.000 0.906 242 S HN 0.716 nan 8.310 nan 0.000 0.528 243 I N 1.340 121.741 120.570 -0.282 0.000 2.151 243 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 243 I C 2.396 178.433 176.117 -0.134 0.000 1.080 243 I CA 1.679 62.871 61.300 -0.180 0.000 1.339 243 I CB -0.363 37.584 38.000 -0.088 0.000 1.039 243 I HN 0.734 nan 8.210 nan 0.000 0.409 244 I N 0.583 121.106 120.570 -0.078 0.000 2.361 244 I HA -0.310 3.860 4.170 -0.000 0.000 0.251 244 I C 2.365 178.449 176.117 -0.054 0.000 1.133 244 I CA 1.686 62.968 61.300 -0.029 0.000 1.413 244 I CB -0.090 37.903 38.000 -0.013 0.000 1.073 244 I HN 0.181 nan 8.210 nan 0.000 0.424 245 K N 0.202 120.542 120.400 -0.100 0.000 2.211 245 K HA 0.102 4.422 4.320 -0.000 0.000 0.201 245 K C 1.987 178.514 176.600 -0.122 0.000 1.052 245 K CA 0.957 57.186 56.287 -0.096 0.000 0.973 245 K CB 0.047 32.488 32.500 -0.099 0.000 0.766 245 K HN 0.322 nan 8.250 nan 0.000 0.466 246 A N 0.762 123.480 122.820 -0.170 0.000 2.021 246 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 246 A C 1.809 179.277 177.584 -0.193 0.000 1.163 246 A CA 0.886 52.814 52.037 -0.182 0.000 0.676 246 A CB 0.002 18.877 19.000 -0.208 0.000 0.818 246 A HN 0.292 nan 8.150 nan 0.000 0.453 247 I N -3.892 116.538 120.570 -0.232 0.000 3.680 247 I HA 0.333 4.503 4.170 -0.000 0.000 0.261 247 I C -0.616 175.354 176.117 -0.245 0.000 1.121 247 I CA -0.143 60.943 61.300 -0.357 0.000 1.429 247 I CB 1.023 38.651 38.000 -0.621 0.000 1.719 247 I HN 0.440 nan 8.210 nan 0.000 0.413 248 Y N -0.406 119.862 120.300 -0.054 0.000 2.810 248 Y HA 0.282 4.832 4.550 -0.000 0.000 0.355 248 Y C -1.036 174.850 175.900 -0.022 0.000 1.211 248 Y CA -1.203 56.875 58.100 -0.037 0.000 1.112 248 Y CB 0.125 38.567 38.460 -0.030 0.000 1.383 248 Y HN 0.053 nan 8.280 nan 0.000 0.458 249 Q N 1.721 121.681 119.800 0.267 0.000 2.311 249 Q HA 0.609 4.949 4.340 -0.000 0.000 0.272 249 Q C -1.051 175.072 176.000 0.206 0.000 1.012 249 Q CA 0.172 56.077 55.803 0.171 0.000 0.891 249 Q CB 0.968 29.756 28.738 0.084 0.000 1.201 249 Q HN 0.831 nan 8.270 nan 0.000 0.391 250 A N 3.110 126.055 122.820 0.207 0.000 2.429 250 A HA 0.508 4.828 4.320 -0.000 0.000 0.289 250 A C -0.900 176.800 177.584 0.194 0.000 1.043 250 A CA -0.627 51.529 52.037 0.198 0.000 0.722 250 A CB 1.497 20.654 19.000 0.261 0.000 1.243 250 A HN 0.765 nan 8.150 nan 0.000 0.415 251 S N 1.168 116.956 115.700 0.146 0.000 2.608 251 S HA 0.691 5.161 4.470 -0.000 0.000 0.291 251 S C 0.890 175.554 174.600 0.107 0.000 1.146 251 S CA 0.150 58.423 58.200 0.122 0.000 1.043 251 S CB 1.388 64.606 63.200 0.031 0.000 1.037 251 S HN 2.606 nan 8.310 nan 0.000 0.520 252 G N 1.115 109.981 108.800 0.109 0.000 2.198 252 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 252 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 252 G C 0.157 175.269 174.900 0.354 0.000 1.025 252 G CA 0.253 45.500 45.100 0.245 0.000 0.769 252 G HN 1.718 nan 8.290 nan 0.000 0.507 253 S N -1.313 114.533 115.700 0.243 0.000 2.617 253 S HA 0.637 5.107 4.470 -0.000 0.000 0.269 253 S C 1.590 176.111 174.600 -0.130 0.000 1.292 253 S CA 0.682 58.969 58.200 0.146 0.000 1.010 253 S CB 1.586 64.861 63.200 0.124 0.000 0.944 253 S HN 0.471 nan 8.310 nan 0.000 0.536 254 T N 2.305 116.526 114.554 -0.555 0.000 2.607 254 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 254 T C 1.752 176.113 174.700 -0.565 0.000 1.049 254 T CA 2.101 63.492 62.100 -1.183 0.000 1.162 254 T CB -0.904 67.421 68.868 -0.904 0.000 0.863 254 T HN 0.822 nan 8.240 nan 0.000 0.424 255 I N -0.044 120.388 120.570 -0.230 0.000 2.756 255 I HA -0.040 4.130 4.170 -0.000 0.000 0.262 255 I C 1.507 177.619 176.117 -0.009 0.000 1.225 255 I CA 1.386 62.615 61.300 -0.118 0.000 1.472 255 I CB -0.397 37.605 38.000 0.004 0.000 1.094 255 I HN -0.062 nan 8.210 nan 0.000 0.454 256 D N 0.772 121.227 120.400 0.092 0.000 2.183 256 D HA -0.155 4.485 4.640 -0.000 0.000 0.203 256 D C 1.581 178.043 176.300 0.270 0.000 0.969 256 D CA 1.205 55.380 54.000 0.292 0.000 0.842 256 D CB -0.239 40.814 40.800 0.421 0.000 0.957 256 D HN 0.665 nan 8.370 nan 0.000 0.484 257 W N 1.654 122.954 121.300 0.001 0.000 2.441 257 W HA -0.163 4.497 4.660 -0.000 0.000 0.302 257 W C 2.406 178.877 176.519 -0.080 0.000 1.191 257 W CA 2.609 59.959 57.345 0.008 0.000 1.327 257 W CB -0.630 28.884 29.460 0.090 0.000 1.128 257 W HN -0.014 nan 8.180 nan 0.000 0.522 258 T N -2.003 112.407 114.554 -0.240 0.000 2.746 258 T HA -0.354 3.996 4.350 -0.000 0.000 0.267 258 T C 1.738 176.213 174.700 -0.375 0.000 1.039 258 T CA 1.615 63.399 62.100 -0.528 0.000 1.142 258 T CB -1.347 67.098 68.868 -0.706 0.000 0.866 258 T HN 0.340 nan 8.240 nan 0.000 0.444 259 Y N 2.972 123.101 120.300 -0.286 0.000 2.181 259 Y HA -0.117 4.433 4.550 0.000 0.000 0.288 259 Y C 2.804 178.583 175.900 -0.202 0.000 1.146 259 Y CA 1.586 59.556 58.100 -0.218 0.000 1.164 259 Y CB -0.513 37.840 38.460 -0.179 0.000 0.982 259 Y HN 0.433 nan 8.280 nan 0.000 0.515 260 S N -0.852 114.772 115.700 -0.126 0.000 2.474 260 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 260 S C 1.466 175.841 174.600 -0.375 0.000 0.997 260 S CA 0.969 59.063 58.200 -0.178 0.000 0.949 260 S CB -0.294 62.862 63.200 -0.074 0.000 0.766 260 S HN 0.511 nan 8.310 nan 0.000 0.517 261 Q N 0.514 119.982 119.800 -0.555 0.000 2.403 261 Q HA 0.280 4.620 4.340 -0.000 0.000 0.203 261 Q C 1.452 177.225 176.000 -0.378 0.000 0.932 261 Q CA 0.696 56.173 55.803 -0.544 0.000 0.945 261 Q CB 0.217 28.461 28.738 -0.824 0.000 1.045 261 Q HN 0.819 nan 8.270 nan 0.000 0.511 262 G N 1.018 109.574 108.800 -0.406 0.000 2.179 262 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 262 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 262 G C 0.194 174.905 174.900 -0.314 0.000 0.990 262 G CA -0.315 44.572 45.100 -0.354 0.000 0.646 262 G HN 0.331 nan 8.290 nan 0.000 0.517 263 I N 1.728 122.123 120.570 -0.291 0.000 2.278 263 I HA 0.192 4.362 4.170 -0.000 0.000 0.296 263 I C 1.607 177.615 176.117 -0.182 0.000 1.121 263 I CA -0.042 61.172 61.300 -0.143 0.000 1.267 263 I CB 1.122 39.104 38.000 -0.029 0.000 1.447 263 I HN 0.185 nan 8.210 nan 0.000 0.509 264 K N 5.423 125.651 120.400 -0.287 0.000 2.026 264 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 264 K C 0.353 176.766 176.600 -0.312 0.000 1.048 264 K CA 1.539 57.601 56.287 -0.376 0.000 0.929 264 K CB 0.026 32.131 32.500 -0.660 0.000 0.713 264 K HN 0.501 nan 8.250 nan 0.000 0.439 265 Y N 1.551 121.923 120.300 0.120 0.000 2.735 265 Y HA 0.150 4.700 4.550 -0.000 0.000 0.354 265 Y C -0.409 175.588 175.900 0.162 0.000 1.288 265 Y CA -0.823 57.368 58.100 0.152 0.000 1.836 265 Y CB 0.392 39.057 38.460 0.341 0.000 1.920 265 Y HN -0.121 nan 8.280 nan 0.000 0.438 266 S N 2.405 118.101 115.700 -0.007 0.000 2.422 266 S HA 0.550 5.020 4.470 -0.000 0.000 0.308 266 S C -0.755 173.736 174.600 -0.182 0.000 1.097 266 S CA -0.467 57.780 58.200 0.078 0.000 1.099 266 S CB 0.205 63.438 63.200 0.055 0.000 0.976 266 S HN 0.305 nan 8.310 nan 0.000 0.471 267 F N 0.819 120.933 119.950 0.274 0.000 2.588 267 F HA 0.596 5.123 4.527 -0.000 0.000 0.314 267 F C 0.490 176.437 175.800 0.245 0.000 1.069 267 F CA -0.686 57.431 58.000 0.195 0.000 0.931 267 F CB 2.282 41.367 39.000 0.142 0.000 1.260 267 F HN 0.323 nan 8.300 nan 0.000 0.465 268 T N 2.252 117.022 114.554 0.360 0.000 2.881 268 T HA 0.642 4.992 4.350 -0.000 0.000 0.290 268 T C -1.298 173.562 174.700 0.267 0.000 1.000 268 T CA -0.338 61.975 62.100 0.355 0.000 0.978 268 T CB 0.369 69.370 68.868 0.221 0.000 0.997 268 T HN 0.314 nan 8.240 nan 0.000 0.443 269 F N 2.349 122.498 119.950 0.331 0.000 2.432 269 F HA 0.606 5.133 4.527 0.000 0.000 0.329 269 F C 0.800 176.791 175.800 0.318 0.000 1.076 269 F CA -0.752 57.449 58.000 0.336 0.000 1.018 269 F CB 1.594 40.806 39.000 0.354 0.000 1.201 269 F HN 0.331 nan 8.300 nan 0.000 0.489 270 E N 3.690 124.173 120.200 0.473 0.000 2.267 270 E HA 0.315 4.665 4.350 -0.000 0.000 0.248 270 E C -0.531 176.243 176.600 0.291 0.000 0.899 270 E CA -0.229 56.339 56.400 0.281 0.000 0.764 270 E CB 1.562 31.283 29.700 0.036 0.000 1.227 270 E HN 0.489 nan 8.360 nan 0.000 0.421 271 L N 1.224 122.684 121.223 0.396 0.000 2.540 271 L HA 0.378 4.718 4.340 -0.000 0.000 0.215 271 L C 1.256 178.277 176.870 0.253 0.000 1.204 271 L CA -0.706 54.395 54.840 0.434 0.000 0.841 271 L CB 0.181 42.483 42.059 0.405 0.000 1.420 271 L HN 0.227 nan 8.230 nan 0.000 0.519 272 R N 0.446 121.112 120.500 0.277 0.000 2.756 272 R HA -0.010 4.330 4.340 -0.000 0.000 0.264 272 R C -0.682 175.728 176.300 0.184 0.000 1.026 272 R CA -0.102 56.109 56.100 0.186 0.000 1.121 272 R CB 0.110 30.519 30.300 0.181 0.000 0.999 272 R HN 0.628 nan 8.270 nan 0.000 0.449 273 D N -0.541 119.928 120.400 0.115 0.000 2.489 273 D HA 0.049 4.689 4.640 -0.000 0.000 0.232 273 D C 0.768 177.114 176.300 0.077 0.000 1.230 273 D CA -0.308 53.732 54.000 0.067 0.000 1.101 273 D CB -0.297 40.528 40.800 0.041 0.000 1.198 273 D HN 0.471 nan 8.370 nan 0.000 0.611 274 T N -5.351 109.215 114.554 0.020 0.000 3.085 274 T HA 0.542 4.892 4.350 -0.000 0.000 0.264 274 T C 1.193 175.912 174.700 0.033 0.000 1.019 274 T CA 0.299 62.439 62.100 0.067 0.000 0.910 274 T CB 0.102 68.975 68.868 0.007 0.000 1.059 274 T HN 0.889 nan 8.240 nan 0.000 0.542 275 G N 1.606 110.271 108.800 -0.225 0.000 2.738 275 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.195 275 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.195 275 G C 0.900 175.581 174.900 -0.364 0.000 1.001 275 G CA 0.206 45.058 45.100 -0.414 0.000 0.759 275 G HN 0.432 nan 8.290 nan 0.000 0.494 276 R N -0.557 119.776 120.500 -0.278 0.000 2.096 276 R HA -0.068 4.272 4.340 -0.000 0.000 0.240 276 R C 1.899 177.898 176.300 -0.502 0.000 1.139 276 R CA 2.394 58.277 56.100 -0.362 0.000 0.952 276 R CB -0.218 29.870 30.300 -0.354 0.000 0.854 276 R HN 0.483 nan 8.270 nan 0.000 0.436 277 Y N -1.299 118.862 120.300 -0.231 0.000 2.483 277 Y HA 0.290 4.840 4.550 0.000 0.000 0.258 277 Y C 1.538 177.220 175.900 -0.365 0.000 1.083 277 Y CA 0.459 58.430 58.100 -0.215 0.000 1.283 277 Y CB 0.534 38.919 38.460 -0.126 0.000 1.178 277 Y HN 0.430 nan 8.280 nan 0.000 0.515 278 G N 1.092 109.576 108.800 -0.528 0.000 2.596 278 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.304 278 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.304 278 G C 0.796 175.336 174.900 -0.600 0.000 1.189 278 G CA 0.824 45.168 45.100 -1.260 0.000 0.986 278 G HN 0.203 nan 8.290 nan 0.000 0.548 279 F N 1.010 120.909 119.950 -0.085 0.000 2.407 279 F HA 0.276 4.803 4.527 -0.000 0.000 0.299 279 F C 2.215 177.972 175.800 -0.072 0.000 1.097 279 F CA 0.974 58.998 58.000 0.040 0.000 1.422 279 F CB -0.215 38.801 39.000 0.028 0.000 1.067 279 F HN 0.154 nan 8.300 nan 0.000 0.539 280 L N 1.241 122.493 121.223 0.048 0.000 2.939 280 L HA 0.155 4.495 4.340 -0.000 0.000 0.239 280 L C -0.044 176.829 176.870 0.006 0.000 1.325 280 L CA -0.536 54.290 54.840 -0.024 0.000 1.170 280 L CB -0.621 41.433 42.059 -0.009 0.000 1.538 280 L HN 0.021 nan 8.230 nan 0.000 0.452 281 L N 2.202 123.452 121.223 0.045 0.000 2.513 281 L HA 0.203 4.543 4.340 -0.000 0.000 0.272 281 L C -1.926 174.950 176.870 0.009 0.000 1.187 281 L CA -0.934 53.913 54.840 0.011 0.000 0.895 281 L CB 0.162 42.299 42.059 0.130 0.000 1.147 281 L HN -0.017 nan 8.230 nan 0.000 0.483 282 P HA 0.028 nan 4.420 nan 0.000 0.266 282 P C -0.020 177.278 177.300 -0.003 0.000 1.195 282 P CA 0.260 63.261 63.100 -0.165 0.000 0.768 282 P CB 0.722 32.190 31.700 -0.387 0.000 0.838 283 A N 2.888 125.728 122.820 0.033 0.000 1.978 283 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 283 A C 2.061 179.522 177.584 -0.206 0.000 1.170 283 A CA 2.212 54.115 52.037 -0.224 0.000 0.636 283 A CB -1.670 17.201 19.000 -0.215 0.000 0.810 283 A HN 0.619 nan 8.150 nan 0.000 0.448 284 S N -0.830 114.787 115.700 -0.139 0.000 2.500 284 S HA -0.159 4.311 4.470 -0.000 0.000 0.239 284 S C 1.442 175.957 174.600 -0.141 0.000 0.989 284 S CA 1.307 59.431 58.200 -0.128 0.000 0.951 284 S CB -0.331 62.806 63.200 -0.105 0.000 0.759 284 S HN 0.724 nan 8.310 nan 0.000 0.523 285 Q N -0.265 119.451 119.800 -0.139 0.000 2.282 285 Q HA 0.376 4.716 4.340 -0.000 0.000 0.206 285 Q C 1.448 177.373 176.000 -0.125 0.000 0.878 285 Q CA -0.140 55.585 55.803 -0.130 0.000 0.944 285 Q CB -0.015 28.670 28.738 -0.089 0.000 1.100 285 Q HN 0.586 nan 8.270 nan 0.000 0.509 286 I N 0.598 121.072 120.570 -0.161 0.000 2.113 286 I HA -0.322 3.848 4.170 -0.000 0.000 0.238 286 I C 2.107 178.076 176.117 -0.247 0.000 1.070 286 I CA 1.521 62.714 61.300 -0.178 0.000 1.332 286 I CB -0.156 37.688 38.000 -0.260 0.000 1.044 286 I HN 0.214 nan 8.210 nan 0.000 0.402 287 I N 0.403 120.815 120.570 -0.263 0.000 2.179 287 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 287 I C -0.448 175.430 176.117 -0.399 0.000 1.088 287 I CA 1.534 62.583 61.300 -0.419 0.000 1.357 287 I CB -1.572 36.300 38.000 -0.213 0.000 1.051 287 I HN 0.151 nan 8.210 nan 0.000 0.409 288 P HA -0.122 nan 4.420 nan 0.000 0.217 288 P C 1.661 178.928 177.300 -0.055 0.000 1.150 288 P CA 1.537 64.533 63.100 -0.173 0.000 0.832 288 P CB -0.070 31.342 31.700 -0.480 0.000 0.787 289 T N -0.656 113.835 114.554 -0.105 0.000 2.708 289 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 289 T C 1.874 176.539 174.700 -0.059 0.000 1.037 289 T CA 1.694 63.791 62.100 -0.006 0.000 1.146 289 T CB -0.930 67.955 68.868 0.029 0.000 0.865 289 T HN 0.033 nan 8.240 nan 0.000 0.435 290 A N 1.667 124.314 122.820 -0.289 0.000 1.902 290 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 290 A C 2.258 179.601 177.584 -0.401 0.000 1.181 290 A CA 1.559 53.339 52.037 -0.429 0.000 0.623 290 A CB -0.415 18.010 19.000 -0.957 0.000 0.818 290 A HN 0.449 nan 8.150 nan 0.000 0.443 291 K N -0.072 119.941 120.400 -0.644 0.000 2.026 291 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 291 K C 2.116 178.730 176.600 0.023 0.000 1.048 291 K CA 1.691 57.781 56.287 -0.328 0.000 0.929 291 K CB -0.242 32.151 32.500 -0.179 0.000 0.713 291 K HN 0.855 nan 8.250 nan 0.000 0.439 292 E N 0.309 120.541 120.200 0.052 0.000 2.106 292 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 292 E C 1.585 178.190 176.600 0.009 0.000 0.984 292 E CA 1.395 57.817 56.400 0.037 0.000 0.806 292 E CB -0.333 29.433 29.700 0.110 0.000 0.750 292 E HN 0.051 nan 8.360 nan 0.000 0.458 293 T N 0.771 115.357 114.554 0.054 0.000 2.821 293 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 293 T C 1.166 175.851 174.700 -0.025 0.000 1.046 293 T CA 1.146 63.239 62.100 -0.011 0.000 1.139 293 T CB -0.476 68.460 68.868 0.113 0.000 0.871 293 T HN 0.415 nan 8.240 nan 0.000 0.454 294 W N 1.825 123.100 121.300 -0.042 0.000 2.363 294 W HA -0.093 4.567 4.660 0.000 0.000 0.296 294 W C 1.487 177.937 176.519 -0.114 0.000 1.212 294 W CA 0.753 58.034 57.345 -0.107 0.000 1.260 294 W CB -0.313 29.258 29.460 0.185 0.000 1.131 294 W HN 0.256 nan 8.180 nan 0.000 0.530 295 L N 0.794 121.991 121.223 -0.043 0.000 2.083 295 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 295 L C 2.807 179.547 176.870 -0.217 0.000 1.083 295 L CA 1.454 56.205 54.840 -0.148 0.000 0.752 295 L CB -1.319 40.697 42.059 -0.071 0.000 0.899 295 L HN -0.074 nan 8.230 nan 0.000 0.433 296 A N 0.098 122.810 122.820 -0.180 0.000 1.929 296 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 296 A C 2.252 179.733 177.584 -0.171 0.000 1.176 296 A CA 1.086 53.047 52.037 -0.126 0.000 0.628 296 A CB -0.534 18.492 19.000 0.042 0.000 0.816 296 A HN 0.338 nan 8.150 nan 0.000 0.444 297 L N -0.625 120.399 121.223 -0.331 0.000 2.083 297 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 297 L C 2.492 179.067 176.870 -0.492 0.000 1.083 297 L CA 0.909 55.491 54.840 -0.430 0.000 0.752 297 L CB -0.524 41.127 42.059 -0.680 0.000 0.899 297 L HN 0.363 nan 8.230 nan 0.000 0.433 298 L N -0.811 120.030 121.223 -0.635 0.000 2.083 298 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 298 L C 2.610 179.320 176.870 -0.266 0.000 1.083 298 L CA 1.395 55.940 54.840 -0.493 0.000 0.752 298 L CB -0.808 40.965 42.059 -0.477 0.000 0.899 298 L HN 0.273 nan 8.230 nan 0.000 0.433 299 T N 0.091 114.504 114.554 -0.234 0.000 2.746 299 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 299 T C 1.893 176.500 174.700 -0.156 0.000 1.039 299 T CA 1.358 63.358 62.100 -0.167 0.000 1.142 299 T CB -0.161 68.603 68.868 -0.173 0.000 0.866 299 T HN 0.206 nan 8.240 nan 0.000 0.444 300 I N 0.613 121.062 120.570 -0.201 0.000 2.252 300 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 300 I C 2.521 178.577 176.117 -0.101 0.000 1.102 300 I CA 1.181 62.368 61.300 -0.189 0.000 1.385 300 I CB -0.341 37.529 38.000 -0.217 0.000 1.064 300 I HN 0.239 nan 8.210 nan 0.000 0.414 301 M N -0.074 119.459 119.600 -0.112 0.000 2.132 301 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 301 M C 2.133 178.398 176.300 -0.060 0.000 1.065 301 M CA 1.749 57.008 55.300 -0.069 0.000 1.122 301 M CB -0.508 32.033 32.600 -0.098 0.000 1.365 301 M HN 0.194 nan 8.290 nan 0.000 0.411 302 E N -0.633 119.523 120.200 -0.073 0.000 2.072 302 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 302 E C 1.858 178.437 176.600 -0.035 0.000 0.985 302 E CA 1.334 57.700 56.400 -0.057 0.000 0.801 302 E CB -0.273 29.393 29.700 -0.058 0.000 0.750 302 E HN 0.559 nan 8.360 nan 0.000 0.452 303 H N 0.346 119.352 119.070 -0.107 0.000 2.353 303 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 303 H C 2.030 177.307 175.328 -0.085 0.000 1.090 303 H CA 2.176 58.190 56.048 -0.056 0.000 1.327 303 H CB 0.001 29.653 29.762 -0.184 0.000 1.383 303 H HN -0.013 nan 8.280 nan 0.000 0.508 304 T N 0.984 115.461 114.554 -0.128 0.000 2.708 304 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 304 T C 2.021 176.716 174.700 -0.009 0.000 1.037 304 T CA 1.266 63.288 62.100 -0.131 0.000 1.146 304 T CB -0.471 68.397 68.868 -0.001 0.000 0.865 304 T HN 0.254 nan 8.240 nan 0.000 0.435 305 L N 1.973 123.177 121.223 -0.031 0.000 2.042 305 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 305 L C 1.541 178.357 176.870 -0.089 0.000 1.076 305 L CA 1.786 56.603 54.840 -0.037 0.000 0.749 305 L CB -0.643 41.384 42.059 -0.054 0.000 0.893 305 L HN 0.124 nan 8.230 nan 0.000 0.432 306 N N -1.052 117.542 118.700 -0.177 0.000 2.398 306 N HA 0.003 4.743 4.740 -0.000 0.000 0.188 306 N C -0.204 174.927 175.510 -0.631 0.000 1.122 306 N CA 0.381 53.217 53.050 -0.357 0.000 0.866 306 N CB -0.107 38.136 38.487 -0.406 0.000 0.970 306 N HN 0.550 nan 8.380 nan 0.000 0.462 307 H N 0.279 119.265 119.070 -0.140 0.000 2.511 307 H HA 0.228 4.784 4.556 0.000 0.000 0.228 307 H C -1.873 173.494 175.328 0.064 0.000 1.424 307 H CA -1.114 54.899 56.048 -0.058 0.000 1.321 307 H CB 1.040 30.745 29.762 -0.094 0.000 1.720 307 H HN 0.182 nan 8.280 nan 0.000 0.512 308 P HA 0.000 nan 4.420 nan 0.000 0.216 308 P CA 0.000 63.158 63.100 0.098 0.000 0.800 308 P CB 0.000 31.727 31.700 0.044 0.000 0.726