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 2axz_1_A DATA FIRST_RESID 2 DATA SEQUENCE FKIGSVLKQI RQELNYHQID LYSGIXSKSV YIKVEADSRP ISVEELSKFS DATA SEQUENCE ERLGVNFFEI LNRAGXNTKS VNETGKEKLL ISKIFTNPDL FDKNFQRIEP DATA SEQUENCE KRLTSLQYFS IYLGYISIAH HYNIEVPTFN KTITSDLKHL YDKRTTFFGI DATA SEQUENCE DYEIVSNLLN VLPYEEVSSI IKPXYPIVDS FGKDYDLTIQ TVLKNALTIS DATA SEQUENCE IXNRNLKEAQ YYINQFEHLK TIKNISINGY YDLEINYLKQ IYQFLTDKNI DATA SEQUENCE DSYLNAVNII NIFKIIGKED IHRSLVEELT KISAKEKFTP PKEVTXYYEN DATA SEQUENCE YVAIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.790 175.800 -0.017 0.000 0.967 2 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 2 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 3 K N 2.820 123.310 120.400 0.150 0.000 2.652 3 K HA 0.241 4.561 4.320 -0.001 0.000 0.239 3 K C 0.671 177.302 176.600 0.052 0.000 1.235 3 K CA 0.299 56.628 56.287 0.070 0.000 1.191 3 K CB -0.261 32.265 32.500 0.042 0.000 1.348 3 K HN 0.758 nan 8.250 nan 0.000 0.239 4 I N 1.015 121.618 120.570 0.055 0.000 2.454 4 I HA -0.200 3.969 4.170 -0.001 0.000 0.254 4 I C 2.325 178.424 176.117 -0.029 0.000 1.156 4 I CA 1.198 62.502 61.300 0.006 0.000 1.433 4 I CB -0.358 37.644 38.000 0.003 0.000 1.082 4 I HN 0.743 nan 8.210 nan 0.000 0.432 5 G N 0.989 109.766 108.800 -0.038 0.000 2.414 5 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.215 5 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.215 5 G C 1.815 176.670 174.900 -0.075 0.000 1.188 5 G CA 1.051 46.097 45.100 -0.090 0.000 0.783 5 G HN 0.496 nan 8.290 nan 0.000 0.537 6 S N 0.476 116.152 115.700 -0.039 0.000 2.374 6 S HA -0.162 4.307 4.470 -0.001 0.000 0.227 6 S C 2.292 176.879 174.600 -0.022 0.000 1.037 6 S CA 1.666 59.851 58.200 -0.025 0.000 1.024 6 S CB -0.709 62.486 63.200 -0.009 0.000 0.861 6 S HN 0.120 nan 8.310 nan 0.000 0.456 7 V N 2.246 122.148 119.914 -0.019 0.000 2.295 7 V HA -0.136 3.984 4.120 -0.001 0.000 0.246 7 V C 2.610 178.691 176.094 -0.021 0.000 1.049 7 V CA 1.884 64.174 62.300 -0.016 0.000 1.024 7 V CB -0.913 30.898 31.823 -0.019 0.000 0.648 7 V HN 0.456 nan 8.190 nan 0.000 0.447 8 L N -0.216 120.981 121.223 -0.044 0.000 2.012 8 L HA -0.259 4.081 4.340 -0.001 0.000 0.210 8 L C 2.627 179.483 176.870 -0.023 0.000 1.073 8 L CA 2.191 56.998 54.840 -0.054 0.000 0.748 8 L CB -0.572 41.398 42.059 -0.149 0.000 0.891 8 L HN 0.330 nan 8.230 nan 0.000 0.431 9 K N -0.137 120.247 120.400 -0.027 0.000 2.026 9 K HA -0.269 4.050 4.320 -0.001 0.000 0.208 9 K C 2.181 178.785 176.600 0.007 0.000 1.048 9 K CA 1.619 57.910 56.287 0.006 0.000 0.929 9 K CB -0.096 32.404 32.500 0.000 0.000 0.713 9 K HN 0.256 nan 8.250 nan 0.000 0.439 10 Q N 0.413 120.212 119.800 -0.001 0.000 2.014 10 Q HA -0.225 4.114 4.340 -0.001 0.000 0.207 10 Q C 1.970 177.975 176.000 0.007 0.000 0.993 10 Q CA 2.183 57.986 55.803 0.001 0.000 0.850 10 Q CB -0.146 28.592 28.738 -0.000 0.000 0.916 10 Q HN 0.295 nan 8.270 nan 0.000 0.417 11 I N 0.686 121.267 120.570 0.018 0.000 2.226 11 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 11 I C 2.614 178.768 176.117 0.062 0.000 1.100 11 I CA 1.454 62.777 61.300 0.037 0.000 1.374 11 I CB -0.629 37.401 38.000 0.051 0.000 1.057 11 I HN 0.218 nan 8.210 nan 0.000 0.413 12 R N 0.320 120.866 120.500 0.076 0.000 2.083 12 R HA -0.224 4.115 4.340 -0.001 0.000 0.237 12 R C 2.283 178.609 176.300 0.042 0.000 1.137 12 R CA 1.785 57.959 56.100 0.123 0.000 0.951 12 R CB -0.176 30.178 30.300 0.091 0.000 0.851 12 R HN 0.470 nan 8.270 nan 0.000 0.434 13 Q N -0.243 119.555 119.800 -0.003 0.000 2.050 13 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 13 Q C 2.007 177.965 176.000 -0.071 0.000 0.980 13 Q CA 1.616 57.389 55.803 -0.050 0.000 0.840 13 Q CB -0.157 28.559 28.738 -0.036 0.000 0.898 13 Q HN 0.262 nan 8.270 nan 0.000 0.424 14 E N 1.283 121.455 120.200 -0.046 0.000 2.130 14 E HA -0.164 4.185 4.350 -0.001 0.000 0.196 14 E C 1.446 177.988 176.600 -0.096 0.000 0.998 14 E CA 1.207 57.574 56.400 -0.054 0.000 0.806 14 E CB -0.154 29.530 29.700 -0.027 0.000 0.738 14 E HN 0.336 nan 8.360 nan 0.000 0.459 15 L N 0.119 121.265 121.223 -0.128 0.000 2.592 15 L HA 0.207 4.546 4.340 -0.001 0.000 0.227 15 L C -0.037 176.551 176.870 -0.470 0.000 1.127 15 L CA 0.181 54.854 54.840 -0.278 0.000 0.884 15 L CB -0.597 41.301 42.059 -0.269 0.000 1.065 15 L HN 0.160 nan 8.230 nan 0.000 0.457 16 N N -0.488 118.034 118.700 -0.296 0.000 2.708 16 N HA -0.226 4.514 4.740 -0.001 0.000 0.255 16 N C -1.131 174.183 175.510 -0.328 0.000 1.046 16 N CA 0.148 53.026 53.050 -0.287 0.000 0.715 16 N CB -0.889 37.460 38.487 -0.231 0.000 0.895 16 N HN 0.191 nan 8.380 nan 0.000 0.545 17 Y N 0.058 120.267 120.300 -0.151 0.000 2.409 17 Y HA 0.410 4.959 4.550 -0.001 0.000 0.339 17 Y C 0.770 176.543 175.900 -0.212 0.000 1.033 17 Y CA -0.708 57.325 58.100 -0.111 0.000 1.094 17 Y CB 0.943 39.370 38.460 -0.054 0.000 1.210 17 Y HN 0.126 nan 8.280 nan 0.000 0.456 18 H N 0.378 119.498 119.070 0.083 0.000 2.482 18 H HA 0.217 4.773 4.556 -0.001 0.000 0.344 18 H C 0.811 176.029 175.328 -0.183 0.000 1.151 18 H CA -0.362 55.664 56.048 -0.037 0.000 1.300 18 H CB 0.978 30.711 29.762 -0.047 0.000 1.494 18 H HN 0.656 nan 8.280 nan 0.000 0.542 19 Q N 0.890 120.618 119.800 -0.120 0.000 2.152 19 Q HA -0.168 4.172 4.340 -0.001 0.000 0.206 19 Q C 1.404 176.775 176.000 -1.047 0.000 0.985 19 Q CA 1.632 57.163 55.803 -0.453 0.000 0.863 19 Q CB -0.187 28.457 28.738 -0.157 0.000 0.904 19 Q HN 0.566 nan 8.270 nan 0.000 0.422 20 I N 1.108 121.225 120.570 -0.755 0.000 2.700 20 I HA -0.218 3.951 4.170 -0.001 0.000 0.261 20 I C 1.417 177.174 176.117 -0.601 0.000 1.219 20 I CA 1.225 61.999 61.300 -0.876 0.000 1.463 20 I CB -0.335 37.510 38.000 -0.258 0.000 1.092 20 I HN 0.077 nan 8.210 nan 0.000 0.452 21 D N -0.060 120.098 120.400 -0.402 0.000 2.317 21 D HA -0.000 4.639 4.640 -0.001 0.000 0.211 21 D C 1.943 178.062 176.300 -0.301 0.000 0.966 21 D CA 0.969 54.808 54.000 -0.268 0.000 0.876 21 D CB 0.418 41.125 40.800 -0.156 0.000 0.927 21 D HN 0.278 nan 8.370 nan 0.000 0.519 22 L N -0.634 120.350 121.223 -0.400 0.000 2.347 22 L HA 0.013 4.353 4.340 -0.001 0.000 0.196 22 L C 2.176 179.089 176.870 0.071 0.000 1.072 22 L CA 0.580 55.327 54.840 -0.154 0.000 0.817 22 L CB -1.008 40.933 42.059 -0.197 0.000 1.029 22 L HN 0.099 nan 8.230 nan 0.000 0.478 23 Y N -0.859 119.406 120.300 -0.058 0.000 2.561 23 Y HA 0.186 4.735 4.550 -0.001 0.000 0.291 23 Y C 1.311 177.240 175.900 0.047 0.000 1.141 23 Y CA -0.190 57.972 58.100 0.103 0.000 1.303 23 Y CB -0.969 37.476 38.460 -0.024 0.000 1.015 23 Y HN 0.101 nan 8.280 nan 0.000 0.547 24 S N 1.198 117.007 115.700 0.181 0.000 2.611 24 S HA 0.349 4.818 4.470 -0.001 0.000 0.317 24 S C 1.163 175.830 174.600 0.111 0.000 1.208 24 S CA 0.191 58.497 58.200 0.176 0.000 1.217 24 S CB -0.161 63.044 63.200 0.008 0.000 1.085 24 S HN 1.157 nan 8.310 nan 0.000 0.529 25 G N 2.789 111.662 108.800 0.121 0.000 2.176 25 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.232 25 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.232 25 G C -0.011 174.919 174.900 0.051 0.000 0.986 25 G CA 0.039 45.175 45.100 0.061 0.000 0.643 25 G HN 0.708 nan 8.290 nan 0.000 0.522 29 K N 1.072 121.056 120.400 -0.694 0.000 2.281 29 K HA -0.090 4.230 4.320 -0.001 0.000 0.203 29 K C 1.952 178.448 176.600 -0.174 0.000 1.046 29 K CA 1.773 57.612 56.287 -0.746 0.000 0.938 29 K CB -0.355 31.817 32.500 -0.546 0.000 0.737 29 K HN 0.563 nan 8.250 nan 0.000 0.458 30 S N 0.118 115.747 115.700 -0.117 0.000 2.335 30 S HA -0.122 4.347 4.470 -0.001 0.000 0.216 30 S C 1.959 176.570 174.600 0.017 0.000 1.032 30 S CA 1.525 59.709 58.200 -0.027 0.000 1.000 30 S CB -0.359 62.824 63.200 -0.029 0.000 0.928 30 S HN 0.301 nan 8.310 nan 0.000 0.434 31 V N -0.340 119.586 119.914 0.020 0.000 2.515 31 V HA -0.053 4.066 4.120 -0.001 0.000 0.250 31 V C 2.116 178.259 176.094 0.081 0.000 1.058 31 V CA 1.977 64.304 62.300 0.045 0.000 1.064 31 V CB -1.648 30.204 31.823 0.048 0.000 0.675 31 V HN 0.636 nan 8.190 nan 0.000 0.461 32 Y N 1.336 121.649 120.300 0.023 0.000 2.165 32 Y HA -0.195 4.354 4.550 -0.001 0.000 0.286 32 Y C 2.380 178.307 175.900 0.046 0.000 1.155 32 Y CA 2.083 60.234 58.100 0.084 0.000 1.164 32 Y CB -0.123 38.449 38.460 0.186 0.000 0.978 32 Y HN 0.177 nan 8.280 nan 0.000 0.513 33 I N 0.652 121.337 120.570 0.192 0.000 2.335 33 I HA -0.296 3.874 4.170 -0.001 0.000 0.251 33 I C 2.025 178.133 176.117 -0.016 0.000 1.129 33 I CA 1.560 62.924 61.300 0.106 0.000 1.402 33 I CB -1.173 36.893 38.000 0.110 0.000 1.069 33 I HN 0.348 nan 8.210 nan 0.000 0.424 34 K N 0.376 120.764 120.400 -0.021 0.000 2.062 34 K HA -0.058 4.261 4.320 -0.001 0.000 0.205 34 K C 2.194 178.748 176.600 -0.077 0.000 1.051 34 K CA 0.906 57.173 56.287 -0.033 0.000 0.941 34 K CB -0.224 32.270 32.500 -0.010 0.000 0.719 34 K HN 0.119 nan 8.250 nan 0.000 0.440 35 V N 1.887 121.720 119.914 -0.135 0.000 2.261 35 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 35 V C 2.334 178.290 176.094 -0.231 0.000 1.047 35 V CA 2.013 64.209 62.300 -0.173 0.000 1.015 35 V CB -0.418 31.266 31.823 -0.231 0.000 0.642 35 V HN 0.392 nan 8.190 nan 0.000 0.446 36 E N 0.143 120.116 120.200 -0.378 0.000 2.153 36 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 36 E C 1.910 178.432 176.600 -0.129 0.000 0.988 36 E CA 1.153 57.378 56.400 -0.292 0.000 0.811 36 E CB -0.201 29.313 29.700 -0.310 0.000 0.746 36 E HN 0.592 nan 8.360 nan 0.000 0.466 37 A N 0.495 123.258 122.820 -0.094 0.000 2.238 37 A HA -0.015 4.304 4.320 -0.001 0.000 0.208 37 A C 0.036 177.596 177.584 -0.040 0.000 1.177 37 A CA 0.541 52.551 52.037 -0.046 0.000 0.804 37 A CB 0.124 19.109 19.000 -0.025 0.000 0.823 37 A HN 0.326 nan 8.150 nan 0.000 0.482 38 D N -0.194 120.174 120.400 -0.053 0.000 2.705 38 D HA -0.137 4.502 4.640 -0.001 0.000 0.240 38 D C 0.784 177.071 176.300 -0.022 0.000 1.137 38 D CA 1.232 55.213 54.000 -0.032 0.000 0.677 38 D CB -1.308 39.481 40.800 -0.020 0.000 1.049 38 D HN 0.708 nan 8.370 nan 0.000 0.427 39 S N -1.177 114.509 115.700 -0.023 0.000 2.733 39 S HA 0.143 4.612 4.470 -0.001 0.000 0.247 39 S C 0.562 175.157 174.600 -0.009 0.000 1.043 39 S CA -0.486 57.705 58.200 -0.014 0.000 1.066 39 S CB 1.512 64.705 63.200 -0.013 0.000 1.045 39 S HN 0.311 nan 8.310 nan 0.000 0.586 40 R N 1.733 122.226 120.500 -0.011 0.000 2.514 40 R HA 0.519 4.859 4.340 -0.001 0.000 0.296 40 R C -3.338 172.967 176.300 0.008 0.000 1.012 40 R CA -1.747 54.353 56.100 -0.000 0.000 0.897 40 R CB 1.286 31.586 30.300 0.000 0.000 1.184 40 R HN 0.059 nan 8.270 nan 0.000 0.440 41 P HA 0.018 nan 4.420 nan 0.000 0.266 41 P C -0.702 176.623 177.300 0.042 0.000 1.195 41 P CA 0.054 63.172 63.100 0.031 0.000 0.768 41 P CB 0.557 32.276 31.700 0.032 0.000 0.838 42 I N 1.798 122.401 120.570 0.055 0.000 2.377 42 I HA 0.274 4.444 4.170 -0.001 0.000 0.293 42 I C 0.193 176.354 176.117 0.074 0.000 0.987 42 I CA -0.587 60.761 61.300 0.079 0.000 1.185 42 I CB 1.195 39.256 38.000 0.102 0.000 1.341 42 I HN 0.387 nan 8.210 nan 0.000 0.455 43 S N 5.407 121.146 115.700 0.066 0.000 2.601 43 S HA 0.212 4.681 4.470 -0.001 0.000 0.271 43 S C 1.070 175.708 174.600 0.062 0.000 1.305 43 S CA -0.805 57.425 58.200 0.050 0.000 1.022 43 S CB 1.818 65.034 63.200 0.026 0.000 0.940 43 S HN 0.536 nan 8.310 nan 0.000 0.525 44 V N 2.205 122.159 119.914 0.066 0.000 2.392 44 V HA -0.173 3.947 4.120 -0.001 0.000 0.249 44 V C 2.692 178.816 176.094 0.049 0.000 1.059 44 V CA 2.179 64.540 62.300 0.102 0.000 1.051 44 V CB -1.118 30.753 31.823 0.080 0.000 0.658 44 V HN 0.936 nan 8.190 nan 0.000 0.455 45 E N 0.559 120.754 120.200 -0.007 0.000 2.110 45 E HA -0.251 4.099 4.350 -0.001 0.000 0.193 45 E C 1.929 178.474 176.600 -0.091 0.000 0.988 45 E CA 1.486 57.853 56.400 -0.055 0.000 0.804 45 E CB -0.359 29.309 29.700 -0.052 0.000 0.745 45 E HN 0.746 nan 8.360 nan 0.000 0.458 46 E N 0.812 120.957 120.200 -0.092 0.000 2.016 46 E HA -0.099 4.250 4.350 -0.001 0.000 0.190 46 E C 2.211 178.655 176.600 -0.260 0.000 0.985 46 E CA 0.577 56.827 56.400 -0.250 0.000 0.802 46 E CB -0.257 29.351 29.700 -0.155 0.000 0.762 46 E HN 0.050 nan 8.360 nan 0.000 0.448 47 L N 1.406 122.664 121.223 0.058 0.000 2.051 47 L HA -0.254 4.085 4.340 -0.001 0.000 0.214 47 L C 2.411 179.434 176.870 0.256 0.000 1.076 47 L CA 2.027 57.017 54.840 0.250 0.000 0.758 47 L CB -0.796 41.395 42.059 0.220 0.000 0.890 47 L HN 0.042 nan 8.230 nan 0.000 0.433 48 S N -0.947 114.876 115.700 0.205 0.000 2.370 48 S HA -0.257 4.212 4.470 -0.001 0.000 0.226 48 S C 2.062 176.678 174.600 0.027 0.000 1.033 48 S CA 1.792 60.051 58.200 0.099 0.000 1.011 48 S CB -0.236 62.869 63.200 -0.158 0.000 0.852 48 S HN 0.609 nan 8.310 nan 0.000 0.457 49 K N -0.391 119.955 120.400 -0.090 0.000 2.057 49 K HA -0.033 4.286 4.320 -0.001 0.000 0.206 49 K C 1.798 178.379 176.600 -0.031 0.000 1.050 49 K CA 1.472 57.681 56.287 -0.131 0.000 0.935 49 K CB -0.370 31.970 32.500 -0.267 0.000 0.715 49 K HN 0.373 nan 8.250 nan 0.000 0.439 50 F N 1.284 121.277 119.950 0.073 0.000 2.171 50 F HA -0.165 4.361 4.527 -0.001 0.000 0.300 50 F C 2.773 178.605 175.800 0.054 0.000 1.090 50 F CA 0.939 58.981 58.000 0.070 0.000 1.293 50 F CB -1.052 38.013 39.000 0.109 0.000 1.013 50 F HN -0.007 nan 8.300 nan 0.000 0.486 51 S N -0.545 115.318 115.700 0.270 0.000 2.400 51 S HA -0.254 4.215 4.470 -0.001 0.000 0.232 51 S C 2.123 176.804 174.600 0.135 0.000 1.025 51 S CA 1.676 59.996 58.200 0.201 0.000 0.993 51 S CB -0.344 63.019 63.200 0.272 0.000 0.808 51 S HN 0.568 nan 8.310 nan 0.000 0.478 52 E N -0.297 119.962 120.200 0.097 0.000 2.170 52 E HA -0.040 4.310 4.350 -0.001 0.000 0.191 52 E C 2.309 178.924 176.600 0.026 0.000 0.981 52 E CA 0.252 56.683 56.400 0.051 0.000 0.830 52 E CB 0.020 29.731 29.700 0.018 0.000 0.775 52 E HN 0.277 nan 8.360 nan 0.000 0.470 53 R N 0.453 120.967 120.500 0.024 0.000 2.073 53 R HA -0.093 4.247 4.340 -0.001 0.000 0.234 53 R C 2.500 178.706 176.300 -0.157 0.000 1.134 53 R CA 0.915 56.971 56.100 -0.074 0.000 0.952 53 R CB -0.781 29.503 30.300 -0.026 0.000 0.850 53 R HN 0.307 nan 8.270 nan 0.000 0.433 54 L N -0.879 120.330 121.223 -0.022 0.000 2.056 54 L HA -0.046 4.294 4.340 -0.001 0.000 0.207 54 L C 1.649 178.615 176.870 0.161 0.000 1.078 54 L CA 1.452 56.340 54.840 0.079 0.000 0.749 54 L CB -0.438 41.697 42.059 0.128 0.000 0.901 54 L HN 0.512 nan 8.230 nan 0.000 0.433 55 G N -0.851 108.014 108.800 0.109 0.000 2.176 55 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.232 55 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.232 55 G C 0.167 175.131 174.900 0.107 0.000 0.986 55 G CA -0.008 45.159 45.100 0.111 0.000 0.643 55 G HN 0.108 nan 8.290 nan 0.000 0.522 56 V N 1.744 121.724 119.914 0.111 0.000 2.567 56 V HA 0.429 4.548 4.120 -0.001 0.000 0.289 56 V C 1.035 177.195 176.094 0.110 0.000 1.049 56 V CA -0.949 61.410 62.300 0.098 0.000 0.969 56 V CB 1.692 33.566 31.823 0.085 0.000 0.995 56 V HN 0.453 nan 8.190 nan 0.000 0.471 57 N N 2.065 120.834 118.700 0.115 0.000 2.356 57 N HA -0.115 4.625 4.740 -0.001 0.000 0.252 57 N C 0.780 176.387 175.510 0.162 0.000 1.241 57 N CA 0.388 53.535 53.050 0.162 0.000 0.861 57 N CB 0.395 38.986 38.487 0.172 0.000 1.075 57 N HN 0.698 nan 8.380 nan 0.000 0.461 58 F N 4.932 124.895 119.950 0.022 0.000 2.102 58 F HA -0.105 4.421 4.527 -0.001 0.000 0.298 58 F C 1.367 177.076 175.800 -0.151 0.000 1.105 58 F CA 1.417 59.351 58.000 -0.109 0.000 1.239 58 F CB -0.280 38.569 39.000 -0.253 0.000 0.991 58 F HN 0.542 nan 8.300 nan 0.000 0.474 59 F N 0.730 120.759 119.950 0.131 0.000 2.325 59 F HA -0.076 4.450 4.527 -0.001 0.000 0.299 59 F C 2.529 178.282 175.800 -0.077 0.000 1.090 59 F CA 1.442 59.438 58.000 -0.007 0.000 1.392 59 F CB -0.689 38.390 39.000 0.131 0.000 1.053 59 F HN 0.094 nan 8.300 nan 0.000 0.521 60 E N 0.931 121.212 120.200 0.135 0.000 2.106 60 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 60 E C 2.268 178.858 176.600 -0.017 0.000 0.984 60 E CA 1.107 57.547 56.400 0.065 0.000 0.806 60 E CB -0.129 29.616 29.700 0.076 0.000 0.750 60 E HN 0.405 nan 8.360 nan 0.000 0.458 61 I N 0.949 121.472 120.570 -0.078 0.000 2.179 61 I HA -0.311 3.858 4.170 -0.001 0.000 0.242 61 I C 2.454 178.469 176.117 -0.169 0.000 1.088 61 I CA 0.941 62.170 61.300 -0.118 0.000 1.357 61 I CB -0.267 37.640 38.000 -0.155 0.000 1.051 61 I HN 0.214 nan 8.210 nan 0.000 0.409 62 L N 0.328 121.382 121.223 -0.281 0.000 2.046 62 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 62 L C 2.237 179.006 176.870 -0.170 0.000 1.077 62 L CA 1.591 56.263 54.840 -0.279 0.000 0.747 62 L CB -0.683 41.163 42.059 -0.356 0.000 0.896 62 L HN 0.292 nan 8.230 nan 0.000 0.432 63 N N 0.045 118.692 118.700 -0.087 0.000 2.069 63 N HA -0.165 4.574 4.740 -0.001 0.000 0.191 63 N C 1.853 177.344 175.510 -0.033 0.000 1.031 63 N CA 1.244 54.270 53.050 -0.040 0.000 0.852 63 N CB -0.075 38.418 38.487 0.010 0.000 1.018 63 N HN 0.148 nan 8.380 nan 0.000 0.423 64 R N -0.017 120.467 120.500 -0.028 0.000 2.127 64 R HA -0.009 4.330 4.340 -0.001 0.000 0.238 64 R C 1.926 178.222 176.300 -0.006 0.000 1.134 64 R CA 1.153 57.246 56.100 -0.010 0.000 0.975 64 R CB -0.261 30.033 30.300 -0.010 0.000 0.865 64 R HN 0.214 nan 8.270 nan 0.000 0.447 65 A N 0.624 123.425 122.820 -0.032 0.000 2.066 65 A HA 0.192 4.512 4.320 -0.001 0.000 0.218 65 A C 0.995 178.623 177.584 0.073 0.000 1.157 65 A CA 1.205 53.243 52.037 0.001 0.000 0.670 65 A CB -0.034 18.937 19.000 -0.049 0.000 0.804 65 A HN 0.482 nan 8.150 nan 0.000 0.453 69 T N 2.036 116.620 114.554 0.051 0.000 2.816 69 T HA -0.110 4.239 4.350 -0.001 0.000 0.342 69 T C 1.004 175.758 174.700 0.089 0.000 1.066 69 T CA 0.574 62.719 62.100 0.074 0.000 1.130 69 T CB 0.392 69.308 68.868 0.081 0.000 1.074 69 T HN 0.501 nan 8.240 nan 0.000 0.525 70 K N -1.632 118.827 120.400 0.098 0.000 3.573 70 K HA -0.133 4.186 4.320 -0.001 0.000 0.280 70 K C 0.526 177.178 176.600 0.088 0.000 1.257 70 K CA 1.202 57.547 56.287 0.096 0.000 0.990 70 K CB -1.961 30.596 32.500 0.095 0.000 1.297 70 K HN 0.689 nan 8.250 nan 0.000 0.488 71 S N 1.378 117.140 115.700 0.103 0.000 2.416 71 S HA 0.456 4.926 4.470 -0.001 0.000 0.302 71 S C 1.296 175.975 174.600 0.131 0.000 1.120 71 S CA 0.352 58.621 58.200 0.115 0.000 1.067 71 S CB -0.181 63.108 63.200 0.148 0.000 1.057 71 S HN 0.239 nan 8.310 nan 0.000 0.518 72 V N 4.496 124.465 119.914 0.092 0.000 0.689 72 V HA -0.449 3.671 4.120 -0.001 0.000 0.092 72 V C 1.594 177.743 176.094 0.093 0.000 0.807 72 V CA 1.955 64.302 62.300 0.078 0.000 3.104 72 V CB -2.197 29.661 31.823 0.058 0.000 0.206 72 V HN 1.200 nan 8.190 nan 0.000 0.123 73 N N -0.429 118.339 118.700 0.113 0.000 2.853 73 N HA -0.374 4.366 4.740 -0.001 0.000 0.239 73 N C 0.690 176.248 175.510 0.080 0.000 0.967 73 N CA 3.040 56.159 53.050 0.116 0.000 0.973 73 N CB -0.486 38.074 38.487 0.121 0.000 1.104 73 N HN 1.564 nan 8.380 nan 0.000 0.602 74 E N -3.227 117.016 120.200 0.072 0.000 4.079 74 E HA -0.292 4.057 4.350 -0.001 0.000 0.188 74 E C 1.194 177.811 176.600 0.028 0.000 1.200 74 E CA 4.210 60.653 56.400 0.072 0.000 2.371 74 E CB -2.122 27.641 29.700 0.106 0.000 1.792 74 E HN 0.763 nan 8.360 nan 0.000 0.412 75 T N -1.303 113.222 114.554 -0.048 0.000 2.881 75 T HA 0.029 4.378 4.350 -0.001 0.000 0.270 75 T C 1.922 176.593 174.700 -0.048 0.000 1.068 75 T CA 2.161 64.151 62.100 -0.184 0.000 1.131 75 T CB -1.002 67.704 68.868 -0.271 0.000 0.871 75 T HN 0.555 nan 8.240 nan 0.000 0.479 76 G N 1.576 110.388 108.800 0.020 0.000 2.421 76 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.216 76 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.216 76 G C 1.559 176.507 174.900 0.080 0.000 1.171 76 G CA 0.919 46.058 45.100 0.066 0.000 0.775 76 G HN 0.568 nan 8.290 nan 0.000 0.543 77 K N 0.158 120.600 120.400 0.069 0.000 2.097 77 K HA -0.083 4.237 4.320 -0.001 0.000 0.206 77 K C 2.412 179.064 176.600 0.087 0.000 1.049 77 K CA 1.193 57.524 56.287 0.073 0.000 0.933 77 K CB -0.010 32.530 32.500 0.067 0.000 0.717 77 K HN 0.164 nan 8.250 nan 0.000 0.442 78 E N 0.868 121.118 120.200 0.084 0.000 2.110 78 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 78 E C 1.813 178.493 176.600 0.133 0.000 0.988 78 E CA 1.248 57.721 56.400 0.121 0.000 0.804 78 E CB 0.013 29.766 29.700 0.089 0.000 0.745 78 E HN 0.363 nan 8.360 nan 0.000 0.458 79 K N 0.416 120.890 120.400 0.123 0.000 2.062 79 K HA -0.001 4.319 4.320 -0.001 0.000 0.205 79 K C 2.383 179.156 176.600 0.290 0.000 1.051 79 K CA 0.624 57.021 56.287 0.183 0.000 0.941 79 K CB -0.112 32.495 32.500 0.178 0.000 0.719 79 K HN 0.074 nan 8.250 nan 0.000 0.440 80 L N 1.060 122.408 121.223 0.208 0.000 2.141 80 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 80 L C 2.371 179.272 176.870 0.051 0.000 1.094 80 L CA 0.650 55.535 54.840 0.076 0.000 0.763 80 L CB -0.285 41.776 42.059 0.003 0.000 0.908 80 L HN 0.211 nan 8.230 nan 0.000 0.437 81 L N -0.059 121.213 121.223 0.082 0.000 2.083 81 L HA -0.232 4.107 4.340 -0.001 0.000 0.209 81 L C 2.511 179.410 176.870 0.048 0.000 1.083 81 L CA 1.261 56.143 54.840 0.070 0.000 0.752 81 L CB -0.099 42.023 42.059 0.104 0.000 0.899 81 L HN 0.207 nan 8.230 nan 0.000 0.433 82 I N -1.025 119.566 120.570 0.036 0.000 2.194 82 I HA -0.391 3.778 4.170 -0.001 0.000 0.246 82 I C 2.738 178.962 176.117 0.178 0.000 1.093 82 I CA 1.657 62.936 61.300 -0.036 0.000 1.355 82 I CB -0.400 37.613 38.000 0.021 0.000 1.046 82 I HN 0.282 nan 8.210 nan 0.000 0.413 83 S N 0.382 116.218 115.700 0.227 0.000 2.382 83 S HA -0.235 4.234 4.470 -0.001 0.000 0.228 83 S C 2.083 176.778 174.600 0.158 0.000 1.027 83 S CA 1.603 59.929 58.200 0.210 0.000 0.991 83 S CB -0.111 63.093 63.200 0.007 0.000 0.823 83 S HN 0.340 nan 8.310 nan 0.000 0.469 84 K N 0.519 120.972 120.400 0.089 0.000 2.001 84 K HA 0.043 4.362 4.320 -0.001 0.000 0.208 84 K C 1.991 178.649 176.600 0.096 0.000 1.048 84 K CA 1.658 57.987 56.287 0.070 0.000 0.932 84 K CB -0.316 32.210 32.500 0.043 0.000 0.715 84 K HN 0.423 nan 8.250 nan 0.000 0.437 85 I N 0.428 121.045 120.570 0.079 0.000 2.423 85 I HA -0.262 3.908 4.170 -0.001 0.000 0.254 85 I C 1.847 178.019 176.117 0.092 0.000 1.151 85 I CA 1.149 62.488 61.300 0.065 0.000 1.421 85 I CB -0.252 37.766 38.000 0.028 0.000 1.079 85 I HN 0.165 nan 8.210 nan 0.000 0.431 86 F N 0.889 120.887 119.950 0.081 0.000 2.365 86 F HA -0.174 4.353 4.527 -0.001 0.000 0.300 86 F C 2.326 178.225 175.800 0.165 0.000 1.090 86 F CA 1.330 59.409 58.000 0.132 0.000 1.408 86 F CB -0.034 38.975 39.000 0.015 0.000 1.060 86 F HN 0.010 nan 8.300 nan 0.000 0.534 87 T N -1.635 113.075 114.554 0.260 0.000 3.014 87 T HA 0.092 4.441 4.350 -0.001 0.000 0.250 87 T C 0.365 175.112 174.700 0.077 0.000 1.060 87 T CA 0.240 62.436 62.100 0.160 0.000 1.040 87 T CB 0.046 68.972 68.868 0.097 0.000 0.971 87 T HN 0.030 nan 8.240 nan 0.000 0.497 88 N N 1.930 120.659 118.700 0.049 0.000 2.752 88 N HA 0.174 4.913 4.740 -0.001 0.000 0.260 88 N C -2.380 173.101 175.510 -0.047 0.000 1.562 88 N CA -1.066 51.976 53.050 -0.012 0.000 0.788 88 N CB 1.884 40.379 38.487 0.013 0.000 1.192 88 N HN 0.162 nan 8.380 nan 0.000 0.503 89 P HA -0.131 nan 4.420 nan 0.000 0.222 89 P C 0.153 177.399 177.300 -0.090 0.000 1.142 89 P CA 1.154 64.098 63.100 -0.260 0.000 0.788 89 P CB 0.382 31.557 31.700 -0.875 0.000 0.767 90 D N -0.061 120.295 120.400 -0.073 0.000 2.310 90 D HA -0.067 4.572 4.640 -0.001 0.000 0.212 90 D C 1.635 177.967 176.300 0.052 0.000 0.965 90 D CA 0.749 54.742 54.000 -0.012 0.000 0.879 90 D CB -0.533 40.254 40.800 -0.022 0.000 0.921 90 D HN 0.282 nan 8.370 nan 0.000 0.510 91 L N -0.505 120.762 121.223 0.073 0.000 2.611 91 L HA 0.176 4.515 4.340 -0.001 0.000 0.229 91 L C 1.342 178.314 176.870 0.171 0.000 1.137 91 L CA -0.291 54.610 54.840 0.102 0.000 0.901 91 L CB -0.187 41.922 42.059 0.084 0.000 1.098 91 L HN -0.013 nan 8.230 nan 0.000 0.456 92 F N 2.184 122.166 119.950 0.053 0.000 2.009 92 F HA -0.222 4.304 4.527 -0.001 0.000 0.293 92 F C 2.303 178.191 175.800 0.146 0.000 1.156 92 F CA 2.023 60.092 58.000 0.114 0.000 1.168 92 F CB -0.239 38.774 39.000 0.021 0.000 0.981 92 F HN 0.301 nan 8.300 nan 0.000 0.475 93 D N 0.817 121.393 120.400 0.294 0.000 2.723 93 D HA -0.348 4.292 4.640 -0.001 0.000 0.208 93 D C 1.857 178.187 176.300 0.050 0.000 1.050 93 D CA 2.240 56.348 54.000 0.180 0.000 0.893 93 D CB -1.069 39.828 40.800 0.161 0.000 1.062 93 D HN 0.285 nan 8.370 nan 0.000 0.478 94 K N 1.159 121.585 120.400 0.043 0.000 2.015 94 K HA -0.149 4.171 4.320 -0.001 0.000 0.216 94 K C 2.132 178.709 176.600 -0.039 0.000 1.052 94 K CA 1.408 57.700 56.287 0.008 0.000 0.937 94 K CB -1.048 31.467 32.500 0.024 0.000 0.719 94 K HN 0.476 nan 8.250 nan 0.000 0.446 95 N N -0.090 118.590 118.700 -0.033 0.000 2.120 95 N HA -0.150 4.590 4.740 -0.001 0.000 0.188 95 N C 1.827 177.148 175.510 -0.314 0.000 1.024 95 N CA 0.762 53.769 53.050 -0.073 0.000 0.852 95 N CB -0.246 38.308 38.487 0.112 0.000 1.003 95 N HN 0.041 nan 8.380 nan 0.000 0.424 96 F N 2.439 121.990 119.950 -0.666 0.000 2.095 96 F HA -0.184 4.343 4.527 -0.001 0.000 0.298 96 F C 2.247 177.778 175.800 -0.449 0.000 1.104 96 F CA 1.542 59.012 58.000 -0.883 0.000 1.232 96 F CB -0.498 37.863 39.000 -1.065 0.000 0.987 96 F HN 0.031 nan 8.300 nan 0.000 0.475 97 Q N -0.406 119.211 119.800 -0.306 0.000 2.308 97 Q HA -0.262 4.078 4.340 -0.001 0.000 0.209 97 Q C 2.279 178.108 176.000 -0.285 0.000 0.985 97 Q CA 1.697 57.335 55.803 -0.275 0.000 0.881 97 Q CB -0.287 28.386 28.738 -0.108 0.000 0.917 97 Q HN 0.500 nan 8.270 nan 0.000 0.443 98 R N 0.067 120.402 120.500 -0.275 0.000 2.075 98 R HA -0.038 4.301 4.340 -0.001 0.000 0.220 98 R C 1.974 178.128 176.300 -0.244 0.000 1.118 98 R CA 0.556 56.532 56.100 -0.207 0.000 0.986 98 R CB 0.211 30.435 30.300 -0.127 0.000 0.884 98 R HN 0.110 nan 8.270 nan 0.000 0.439 99 I N 1.579 121.955 120.570 -0.324 0.000 2.277 99 I HA -0.163 4.006 4.170 -0.001 0.000 0.243 99 I C 2.410 178.358 176.117 -0.281 0.000 1.094 99 I CA 1.024 62.183 61.300 -0.234 0.000 1.393 99 I CB -1.282 36.564 38.000 -0.257 0.000 1.078 99 I HN 0.339 nan 8.210 nan 0.000 0.417 100 E N 1.729 121.615 120.200 -0.524 0.000 2.113 100 E HA -0.236 4.113 4.350 -0.001 0.000 0.210 100 E C -0.546 175.845 176.600 -0.349 0.000 1.040 100 E CA 2.523 58.609 56.400 -0.523 0.000 0.847 100 E CB -1.372 27.734 29.700 -0.989 0.000 0.755 100 E HN 0.295 nan 8.360 nan 0.000 0.459 101 P HA -0.132 nan 4.420 nan 0.000 0.223 101 P C 0.634 177.801 177.300 -0.221 0.000 1.151 101 P CA 1.484 64.447 63.100 -0.228 0.000 0.787 101 P CB -0.300 31.282 31.700 -0.196 0.000 0.788 102 K N 0.566 120.813 120.400 -0.255 0.000 2.681 102 K HA 0.210 4.529 4.320 -0.001 0.000 0.211 102 K C 1.542 178.007 176.600 -0.225 0.000 1.075 102 K CA -0.480 55.625 56.287 -0.303 0.000 1.141 102 K CB -0.140 32.062 32.500 -0.496 0.000 0.896 102 K HN 0.037 nan 8.250 nan 0.000 0.470 103 R N 0.226 120.641 120.500 -0.141 0.000 2.189 103 R HA 0.040 4.379 4.340 -0.001 0.000 0.218 103 R C 1.047 177.427 176.300 0.133 0.000 1.074 103 R CA 0.618 56.722 56.100 0.007 0.000 0.991 103 R CB -0.290 29.825 30.300 -0.309 0.000 0.883 103 R HN 0.233 nan 8.270 nan 0.000 0.457 104 L N 1.235 122.438 121.223 -0.034 0.000 2.769 104 L HA 0.229 4.568 4.340 -0.001 0.000 0.240 104 L C 0.868 177.693 176.870 -0.075 0.000 1.163 104 L CA -0.073 54.707 54.840 -0.101 0.000 0.962 104 L CB 0.454 42.332 42.059 -0.301 0.000 1.258 104 L HN 0.155 nan 8.230 nan 0.000 0.513 105 T N -0.231 114.299 114.554 -0.040 0.000 2.821 105 T HA -0.060 4.289 4.350 -0.001 0.000 0.267 105 T C 0.939 175.673 174.700 0.057 0.000 1.046 105 T CA 1.314 63.392 62.100 -0.036 0.000 1.139 105 T CB -0.021 68.761 68.868 -0.144 0.000 0.871 105 T HN 0.531 nan 8.240 nan 0.000 0.454 106 S N -1.111 114.680 115.700 0.152 0.000 2.567 106 S HA 0.466 4.936 4.470 -0.001 0.000 0.270 106 S C 0.451 175.166 174.600 0.191 0.000 1.152 106 S CA -0.915 57.379 58.200 0.156 0.000 0.835 106 S CB 0.783 64.102 63.200 0.199 0.000 1.115 106 S HN 0.057 nan 8.310 nan 0.000 0.459 107 L N 0.976 122.280 121.223 0.135 0.000 2.187 107 L HA -0.144 4.196 4.340 -0.001 0.000 0.213 107 L C 2.658 179.672 176.870 0.240 0.000 1.100 107 L CA 1.146 56.096 54.840 0.182 0.000 0.765 107 L CB -0.523 41.622 42.059 0.143 0.000 0.904 107 L HN 0.691 nan 8.230 nan 0.000 0.437 108 Q N -0.741 119.163 119.800 0.173 0.000 2.046 108 Q HA -0.189 4.150 4.340 -0.001 0.000 0.200 108 Q C 2.160 178.214 176.000 0.091 0.000 0.975 108 Q CA 1.748 57.611 55.803 0.101 0.000 0.836 108 Q CB -0.448 28.293 28.738 0.005 0.000 0.896 108 Q HN 0.483 nan 8.270 nan 0.000 0.428 109 Y N -0.432 119.970 120.300 0.169 0.000 2.293 109 Y HA -0.185 4.364 4.550 -0.001 0.000 0.291 109 Y C 2.045 178.090 175.900 0.242 0.000 1.137 109 Y CA 0.856 59.060 58.100 0.172 0.000 1.202 109 Y CB -0.341 38.188 38.460 0.115 0.000 0.990 109 Y HN 0.081 nan 8.280 nan 0.000 0.537 110 F N -0.494 119.619 119.950 0.273 0.000 2.146 110 F HA -0.204 4.322 4.527 -0.001 0.000 0.298 110 F C 2.707 178.708 175.800 0.336 0.000 1.096 110 F CA 1.624 59.792 58.000 0.279 0.000 1.275 110 F CB -0.731 38.385 39.000 0.194 0.000 1.008 110 F HN -0.060 nan 8.300 nan 0.000 0.480 111 S N 0.247 116.121 115.700 0.290 0.000 2.382 111 S HA -0.163 4.307 4.470 -0.001 0.000 0.228 111 S C 2.162 176.833 174.600 0.119 0.000 1.027 111 S CA 1.601 59.906 58.200 0.175 0.000 0.991 111 S CB -0.579 62.735 63.200 0.190 0.000 0.823 111 S HN 0.433 nan 8.310 nan 0.000 0.469 112 I N 0.192 120.863 120.570 0.167 0.000 2.252 112 I HA -0.128 4.042 4.170 -0.001 0.000 0.245 112 I C 2.279 178.591 176.117 0.326 0.000 1.102 112 I CA 1.522 62.950 61.300 0.214 0.000 1.385 112 I CB -0.569 37.559 38.000 0.213 0.000 1.064 112 I HN 0.410 nan 8.210 nan 0.000 0.414 113 Y N 2.013 122.405 120.300 0.154 0.000 2.128 113 Y HA -0.243 4.307 4.550 -0.001 0.000 0.284 113 Y C 2.256 178.194 175.900 0.063 0.000 1.154 113 Y CA 1.649 59.820 58.100 0.120 0.000 1.149 113 Y CB -0.440 37.987 38.460 -0.054 0.000 0.976 113 Y HN 0.016 nan 8.280 nan 0.000 0.505 114 L N -0.307 120.759 121.223 -0.262 0.000 2.201 114 L HA -0.127 4.213 4.340 -0.001 0.000 0.212 114 L C 2.671 179.413 176.870 -0.212 0.000 1.105 114 L CA 1.049 55.681 54.840 -0.346 0.000 0.775 114 L CB -1.111 40.844 42.059 -0.174 0.000 0.913 114 L HN 0.442 nan 8.230 nan 0.000 0.440 115 G N -1.054 107.707 108.800 -0.066 0.000 2.408 115 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.217 115 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.217 115 G C 1.319 176.146 174.900 -0.122 0.000 1.150 115 G CA 0.397 45.475 45.100 -0.038 0.000 0.776 115 G HN 0.244 nan 8.290 nan 0.000 0.542 116 Y N 0.528 120.762 120.300 -0.111 0.000 2.200 116 Y HA -0.024 4.526 4.550 -0.001 0.000 0.290 116 Y C 2.822 178.597 175.900 -0.210 0.000 1.137 116 Y CA 0.578 58.643 58.100 -0.058 0.000 1.163 116 Y CB -0.003 38.480 38.460 0.038 0.000 0.988 116 Y HN 0.051 nan 8.280 nan 0.000 0.518 117 I N -0.863 119.496 120.570 -0.352 0.000 2.335 117 I HA -0.315 3.854 4.170 -0.001 0.000 0.251 117 I C 2.248 177.926 176.117 -0.732 0.000 1.129 117 I CA 1.442 62.299 61.300 -0.738 0.000 1.402 117 I CB -1.319 35.962 38.000 -1.198 0.000 1.069 117 I HN 0.138 nan 8.210 nan 0.000 0.424 118 S N 0.654 116.090 115.700 -0.440 0.000 2.402 118 S HA -0.032 4.437 4.470 -0.001 0.000 0.229 118 S C 2.047 176.507 174.600 -0.234 0.000 1.021 118 S CA 0.887 58.952 58.200 -0.225 0.000 0.974 118 S CB -0.073 63.144 63.200 0.028 0.000 0.800 118 S HN 0.370 nan 8.310 nan 0.000 0.484 119 I N 1.460 121.752 120.570 -0.464 0.000 2.286 119 I HA -0.147 4.022 4.170 -0.001 0.000 0.245 119 I C 2.708 178.528 176.117 -0.494 0.000 1.104 119 I CA 1.002 61.891 61.300 -0.686 0.000 1.397 119 I CB -0.533 37.074 38.000 -0.654 0.000 1.072 119 I HN 0.250 nan 8.210 nan 0.000 0.417 120 A N 0.262 122.693 122.820 -0.648 0.000 1.902 120 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 120 A C 2.129 179.562 177.584 -0.251 0.000 1.181 120 A CA 1.681 53.297 52.037 -0.702 0.000 0.623 120 A CB -1.201 17.391 19.000 -0.680 0.000 0.818 120 A HN 0.479 nan 8.150 nan 0.000 0.443 121 H N -2.741 116.158 119.070 -0.285 0.000 2.389 121 H HA -0.126 4.429 4.556 -0.001 0.000 0.299 121 H C 2.152 177.376 175.328 -0.173 0.000 1.081 121 H CA 1.039 56.975 56.048 -0.187 0.000 1.345 121 H CB -0.071 29.606 29.762 -0.142 0.000 1.393 121 H HN 0.648 nan 8.280 nan 0.000 0.520 122 H N -0.227 118.746 119.070 -0.161 0.000 2.428 122 H HA -0.112 4.443 4.556 -0.001 0.000 0.296 122 H C 0.489 175.551 175.328 -0.444 0.000 1.062 122 H CA 1.106 56.971 56.048 -0.304 0.000 1.350 122 H CB 0.328 29.879 29.762 -0.351 0.000 1.403 122 H HN 0.376 nan 8.280 nan 0.000 0.533 123 Y N 0.748 120.988 120.300 -0.100 0.000 2.658 123 Y HA 0.171 4.721 4.550 -0.001 0.000 0.276 123 Y C 0.568 176.366 175.900 -0.170 0.000 1.167 123 Y CA -0.346 57.666 58.100 -0.147 0.000 1.230 123 Y CB -0.480 37.880 38.460 -0.168 0.000 1.144 123 Y HN 0.233 nan 8.280 nan 0.000 0.529 124 N N -0.305 118.354 118.700 -0.068 0.000 2.681 124 N HA -0.196 4.544 4.740 -0.001 0.000 0.250 124 N C -0.702 174.765 175.510 -0.071 0.000 1.133 124 N CA 0.021 53.028 53.050 -0.071 0.000 0.732 124 N CB -0.817 37.634 38.487 -0.061 0.000 1.107 124 N HN 0.104 nan 8.380 nan 0.000 0.559 125 I N 1.409 121.903 120.570 -0.126 0.000 2.648 125 I HA 0.039 4.208 4.170 -0.001 0.000 0.284 125 I C 1.148 177.197 176.117 -0.113 0.000 1.153 125 I CA 0.414 61.610 61.300 -0.174 0.000 1.426 125 I CB 0.295 38.030 38.000 -0.442 0.000 1.381 125 I HN 0.034 nan 8.210 nan 0.000 0.571 126 E N 5.347 125.526 120.200 -0.035 0.000 2.360 126 E HA 0.256 4.605 4.350 -0.001 0.000 0.269 126 E C -0.109 176.532 176.600 0.069 0.000 1.022 126 E CA -0.129 56.288 56.400 0.029 0.000 0.887 126 E CB 1.585 31.317 29.700 0.052 0.000 0.990 126 E HN 0.440 nan 8.360 nan 0.000 0.426 127 V N 0.568 120.553 119.914 0.120 0.000 2.703 127 V HA 0.170 4.290 4.120 -0.001 0.000 0.290 127 V C -1.852 174.412 176.094 0.284 0.000 1.035 127 V CA -1.133 61.287 62.300 0.200 0.000 1.185 127 V CB 1.038 32.916 31.823 0.093 0.000 1.178 127 V HN 0.412 nan 8.190 nan 0.000 0.562 128 P HA -0.257 nan 4.420 nan 0.000 0.216 128 P C 1.806 179.251 177.300 0.241 0.000 1.150 128 P CA 2.451 65.675 63.100 0.206 0.000 0.843 128 P CB 0.136 31.925 31.700 0.149 0.000 0.787 129 T N -1.866 112.854 114.554 0.277 0.000 2.699 129 T HA -0.243 4.106 4.350 -0.001 0.000 0.268 129 T C 1.598 176.505 174.700 0.344 0.000 1.036 129 T CA 1.198 63.463 62.100 0.275 0.000 1.147 129 T CB -0.963 68.082 68.868 0.294 0.000 0.862 129 T HN -0.115 nan 8.240 nan 0.000 0.446 130 F N 3.217 123.341 119.950 0.290 0.000 2.008 130 F HA -0.160 4.367 4.527 -0.001 0.000 0.297 130 F C 1.987 177.929 175.800 0.236 0.000 1.156 130 F CA 2.457 60.645 58.000 0.313 0.000 1.191 130 F CB -1.260 37.905 39.000 0.275 0.000 0.955 130 F HN 0.283 nan 8.300 nan 0.000 0.497 131 N N 0.189 118.919 118.700 0.051 0.000 2.322 131 N HA -0.204 4.535 4.740 -0.001 0.000 0.189 131 N C 1.105 176.585 175.510 -0.049 0.000 1.012 131 N CA 1.754 54.750 53.050 -0.089 0.000 0.880 131 N CB -0.336 38.191 38.487 0.067 0.000 0.967 131 N HN 0.470 nan 8.380 nan 0.000 0.439 132 K N -0.835 119.582 120.400 0.028 0.000 2.387 132 K HA 0.175 4.494 4.320 -0.001 0.000 0.198 132 K C 0.740 177.358 176.600 0.030 0.000 1.022 132 K CA 0.814 57.122 56.287 0.035 0.000 1.128 132 K CB 0.570 33.109 32.500 0.064 0.000 0.853 132 K HN 0.361 nan 8.250 nan 0.000 0.523 133 T N -2.634 111.931 114.554 0.018 0.000 3.168 133 T HA 0.041 4.391 4.350 -0.001 0.000 0.261 133 T C 1.806 176.529 174.700 0.038 0.000 0.931 133 T CA -0.192 61.932 62.100 0.041 0.000 0.949 133 T CB -0.350 68.569 68.868 0.085 0.000 1.229 133 T HN -0.028 nan 8.240 nan 0.000 0.504 134 I N 3.078 123.630 120.570 -0.031 0.000 2.091 134 I HA -0.210 3.959 4.170 -0.001 0.000 0.240 134 I C 2.503 178.663 176.117 0.072 0.000 1.046 134 I CA 2.047 63.366 61.300 0.032 0.000 1.306 134 I CB -2.192 35.666 38.000 -0.237 0.000 1.018 134 I HN 0.176 nan 8.210 nan 0.000 0.404 135 T N 0.912 115.473 114.554 0.011 0.000 2.620 135 T HA -0.243 4.107 4.350 -0.001 0.000 0.267 135 T C 2.026 176.759 174.700 0.055 0.000 1.044 135 T CA 2.499 64.621 62.100 0.036 0.000 1.161 135 T CB -0.699 68.178 68.868 0.015 0.000 0.862 135 T HN 0.517 nan 8.240 nan 0.000 0.438 136 S N 1.544 117.271 115.700 0.046 0.000 2.356 136 S HA -0.140 4.329 4.470 -0.001 0.000 0.223 136 S C 1.850 176.488 174.600 0.063 0.000 1.032 136 S CA 1.226 59.457 58.200 0.052 0.000 1.005 136 S CB -0.562 62.662 63.200 0.040 0.000 0.867 136 S HN 0.460 nan 8.310 nan 0.000 0.449 137 D N 1.828 122.259 120.400 0.051 0.000 2.106 137 D HA -0.071 4.568 4.640 -0.001 0.000 0.191 137 D C 1.943 178.213 176.300 -0.050 0.000 0.997 137 D CA 0.914 54.905 54.000 -0.015 0.000 0.834 137 D CB -0.525 40.353 40.800 0.130 0.000 0.956 137 D HN 0.288 nan 8.370 nan 0.000 0.448 138 L N 0.424 121.690 121.223 0.072 0.000 2.046 138 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 138 L C 2.466 179.418 176.870 0.136 0.000 1.077 138 L CA 0.997 55.921 54.840 0.139 0.000 0.747 138 L CB -0.353 41.829 42.059 0.206 0.000 0.896 138 L HN -0.025 nan 8.230 nan 0.000 0.432 139 K N -0.557 119.906 120.400 0.104 0.000 2.001 139 K HA -0.252 4.067 4.320 -0.001 0.000 0.214 139 K C 2.145 178.789 176.600 0.074 0.000 1.050 139 K CA 1.542 57.881 56.287 0.087 0.000 0.934 139 K CB -0.845 31.692 32.500 0.063 0.000 0.718 139 K HN 0.350 nan 8.250 nan 0.000 0.443 140 H N 1.181 120.220 119.070 -0.052 0.000 2.353 140 H HA -0.105 4.451 4.556 -0.001 0.000 0.298 140 H C 2.059 177.292 175.328 -0.159 0.000 1.103 140 H CA 1.724 57.716 56.048 -0.094 0.000 1.293 140 H CB -0.175 29.523 29.762 -0.107 0.000 1.372 140 H HN 0.095 nan 8.280 nan 0.000 0.501 141 L N -1.160 120.075 121.223 0.021 0.000 2.131 141 L HA -0.132 4.208 4.340 -0.001 0.000 0.206 141 L C 1.727 178.309 176.870 -0.480 0.000 1.087 141 L CA 0.966 55.627 54.840 -0.298 0.000 0.767 141 L CB -0.233 41.427 42.059 -0.665 0.000 0.917 141 L HN 0.205 nan 8.230 nan 0.000 0.441 142 Y N -2.210 118.117 120.300 0.044 0.000 2.426 142 Y HA 0.068 4.618 4.550 -0.001 0.000 0.249 142 Y C 1.839 177.773 175.900 0.056 0.000 1.103 142 Y CA -0.624 57.524 58.100 0.080 0.000 1.256 142 Y CB -0.043 38.500 38.460 0.139 0.000 1.208 142 Y HN -0.002 nan 8.280 nan 0.000 0.519 143 D N 1.333 121.816 120.400 0.137 0.000 2.170 143 D HA -0.195 4.445 4.640 -0.001 0.000 0.193 143 D C 0.732 177.064 176.300 0.054 0.000 1.004 143 D CA 1.703 55.751 54.000 0.080 0.000 0.860 143 D CB -0.013 40.802 40.800 0.025 0.000 0.931 143 D HN 0.319 nan 8.370 nan 0.000 0.448 144 K N 0.154 120.566 120.400 0.019 0.000 2.726 144 K HA 0.187 4.507 4.320 -0.001 0.000 0.209 144 K C 0.010 176.598 176.600 -0.019 0.000 1.082 144 K CA -0.465 55.819 56.287 -0.004 0.000 1.081 144 K CB 1.232 33.710 32.500 -0.036 0.000 0.830 144 K HN -0.126 nan 8.250 nan 0.000 0.470 145 R N 0.200 120.703 120.500 0.006 0.000 2.500 145 R HA 0.247 4.587 4.340 -0.001 0.000 0.275 145 R C 0.727 176.917 176.300 -0.183 0.000 1.051 145 R CA -0.027 56.006 56.100 -0.111 0.000 1.088 145 R CB 1.247 31.491 30.300 -0.093 0.000 1.063 145 R HN -0.019 nan 8.270 nan 0.000 0.511 146 T N -0.298 114.057 114.554 -0.330 0.000 3.221 146 T HA 0.105 4.455 4.350 -0.001 0.000 0.250 146 T C -0.010 174.439 174.700 -0.418 0.000 0.988 146 T CA 0.572 62.522 62.100 -0.250 0.000 1.163 146 T CB 0.416 69.203 68.868 -0.135 0.000 1.098 146 T HN 0.508 nan 8.240 nan 0.000 0.422 147 T N 2.308 116.541 114.554 -0.535 0.000 2.888 147 T HA 0.710 5.060 4.350 -0.001 0.000 0.284 147 T C -1.224 172.877 174.700 -0.998 0.000 1.017 147 T CA -0.439 61.327 62.100 -0.558 0.000 1.022 147 T CB 1.012 69.640 68.868 -0.399 0.000 1.013 147 T HN 0.036 nan 8.240 nan 0.000 0.465 148 F N 1.239 120.939 119.950 -0.416 0.000 2.522 148 F HA 0.712 5.239 4.527 -0.001 0.000 0.324 148 F C -0.334 175.207 175.800 -0.431 0.000 1.077 148 F CA -1.302 56.450 58.000 -0.412 0.000 0.944 148 F CB 1.097 39.917 39.000 -0.300 0.000 1.175 148 F HN 0.448 nan 8.300 nan 0.000 0.468 149 F N -0.460 119.721 119.950 0.385 0.000 2.557 149 F HA 0.560 5.087 4.527 -0.001 0.000 0.336 149 F C 1.499 177.617 175.800 0.530 0.000 1.058 149 F CA -0.846 57.400 58.000 0.409 0.000 0.988 149 F CB 0.371 39.496 39.000 0.208 0.000 1.275 149 F HN 0.585 nan 8.300 nan 0.000 0.488 150 G N 0.400 109.649 108.800 0.748 0.000 2.513 150 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.219 150 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.219 150 G C 1.533 176.674 174.900 0.401 0.000 1.160 150 G CA 1.398 46.808 45.100 0.517 0.000 0.767 150 G HN 0.585 nan 8.290 nan 0.000 0.571 151 I N 1.149 121.941 120.570 0.370 0.000 2.423 151 I HA -0.112 4.057 4.170 -0.001 0.000 0.254 151 I C 1.978 178.289 176.117 0.322 0.000 1.151 151 I CA 1.243 62.719 61.300 0.295 0.000 1.421 151 I CB -0.225 37.923 38.000 0.247 0.000 1.079 151 I HN 0.101 nan 8.210 nan 0.000 0.431 152 D N -0.470 120.153 120.400 0.373 0.000 2.097 152 D HA -0.214 4.425 4.640 -0.001 0.000 0.197 152 D C 2.116 178.484 176.300 0.113 0.000 0.984 152 D CA 1.659 55.854 54.000 0.325 0.000 0.826 152 D CB -0.365 40.655 40.800 0.368 0.000 0.973 152 D HN 0.422 nan 8.370 nan 0.000 0.460 153 Y N 1.401 121.779 120.300 0.130 0.000 2.333 153 Y HA -0.123 4.426 4.550 -0.001 0.000 0.290 153 Y C 2.468 178.404 175.900 0.059 0.000 1.144 153 Y CA 0.996 59.111 58.100 0.024 0.000 1.228 153 Y CB -0.149 38.260 38.460 -0.084 0.000 0.985 153 Y HN 0.044 nan 8.280 nan 0.000 0.542 154 E N 0.691 121.032 120.200 0.235 0.000 2.047 154 E HA -0.179 4.171 4.350 -0.001 0.000 0.191 154 E C 2.020 178.725 176.600 0.175 0.000 0.987 154 E CA 1.368 57.871 56.400 0.171 0.000 0.799 154 E CB -0.262 29.535 29.700 0.161 0.000 0.752 154 E HN 0.463 nan 8.360 nan 0.000 0.449 155 I N 0.710 121.423 120.570 0.237 0.000 2.127 155 I HA -0.282 3.888 4.170 -0.001 0.000 0.241 155 I C 2.447 178.709 176.117 0.241 0.000 1.075 155 I CA 1.010 62.492 61.300 0.304 0.000 1.334 155 I CB -0.305 37.986 38.000 0.484 0.000 1.040 155 I HN 0.096 nan 8.210 nan 0.000 0.405 156 V N -0.143 119.869 119.914 0.164 0.000 2.392 156 V HA -0.300 3.819 4.120 -0.001 0.000 0.249 156 V C 2.572 178.720 176.094 0.090 0.000 1.059 156 V CA 2.103 64.453 62.300 0.084 0.000 1.051 156 V CB -0.562 31.237 31.823 -0.040 0.000 0.658 156 V HN 0.401 nan 8.190 nan 0.000 0.455 157 S N 0.292 116.048 115.700 0.094 0.000 2.368 157 S HA -0.168 4.301 4.470 -0.001 0.000 0.225 157 S C 1.848 176.484 174.600 0.060 0.000 1.030 157 S CA 1.607 59.842 58.200 0.057 0.000 0.999 157 S CB -0.347 62.887 63.200 0.057 0.000 0.844 157 S HN 0.678 nan 8.310 nan 0.000 0.459 158 N N 1.072 119.825 118.700 0.088 0.000 2.409 158 N HA 0.019 4.758 4.740 -0.001 0.000 0.179 158 N C 1.479 177.051 175.510 0.104 0.000 1.032 158 N CA 0.343 53.441 53.050 0.081 0.000 0.898 158 N CB -0.363 38.165 38.487 0.069 0.000 0.971 158 N HN 0.300 nan 8.380 nan 0.000 0.441 159 L N 1.111 122.421 121.223 0.145 0.000 2.156 159 L HA 0.075 4.414 4.340 -0.001 0.000 0.208 159 L C 1.826 178.810 176.870 0.190 0.000 1.095 159 L CA 1.066 56.024 54.840 0.196 0.000 0.770 159 L CB -0.429 41.775 42.059 0.242 0.000 0.914 159 L HN 0.030 nan 8.230 nan 0.000 0.439 160 L N -0.537 120.772 121.223 0.143 0.000 2.353 160 L HA -0.178 4.162 4.340 -0.001 0.000 0.220 160 L C 2.042 179.036 176.870 0.208 0.000 1.133 160 L CA 1.284 56.211 54.840 0.145 0.000 0.798 160 L CB -0.642 41.444 42.059 0.046 0.000 0.922 160 L HN 0.477 nan 8.230 nan 0.000 0.445 161 N N -0.299 118.523 118.700 0.203 0.000 2.353 161 N HA -0.040 4.699 4.740 -0.001 0.000 0.185 161 N C 1.149 176.826 175.510 0.277 0.000 1.098 161 N CA 0.501 53.721 53.050 0.283 0.000 0.872 161 N CB 0.618 39.218 38.487 0.190 0.000 0.970 161 N HN 0.249 nan 8.380 nan 0.000 0.467 162 V N -2.026 118.041 119.914 0.255 0.000 3.382 162 V HA 0.442 4.561 4.120 -0.001 0.000 0.296 162 V C -0.499 175.861 176.094 0.443 0.000 1.529 162 V CA -0.398 62.075 62.300 0.288 0.000 1.048 162 V CB 0.524 32.343 31.823 -0.006 0.000 0.878 162 V HN -0.026 nan 8.190 nan 0.000 0.442 163 L N 1.459 122.902 121.223 0.366 0.000 2.455 163 L HA 0.846 5.185 4.340 -0.001 0.000 0.264 163 L C -2.893 174.135 176.870 0.263 0.000 0.968 163 L CA -1.841 53.196 54.840 0.328 0.000 0.827 163 L CB 2.201 44.446 42.059 0.310 0.000 1.317 163 L HN -0.085 nan 8.230 nan 0.000 0.407 164 P HA -0.048 nan 4.420 nan 0.000 0.263 164 P C -0.021 177.406 177.300 0.212 0.000 1.175 164 P CA 0.354 63.581 63.100 0.212 0.000 0.761 164 P CB 0.207 31.997 31.700 0.149 0.000 0.794 165 Y N 3.626 124.004 120.300 0.131 0.000 2.151 165 Y HA -0.309 4.241 4.550 -0.001 0.000 0.284 165 Y C 1.780 177.729 175.900 0.082 0.000 1.166 165 Y CA 2.000 60.157 58.100 0.095 0.000 1.163 165 Y CB -0.421 38.089 38.460 0.083 0.000 0.974 165 Y HN 0.391 nan 8.280 nan 0.000 0.511 166 E N 0.309 120.538 120.200 0.049 0.000 2.171 166 E HA -0.220 4.130 4.350 -0.001 0.000 0.197 166 E C 1.926 178.470 176.600 -0.092 0.000 0.997 166 E CA 1.941 58.319 56.400 -0.037 0.000 0.810 166 E CB -0.236 29.494 29.700 0.049 0.000 0.738 166 E HN 0.691 nan 8.360 nan 0.000 0.467 167 E N -0.150 120.022 120.200 -0.046 0.000 2.140 167 E HA -0.020 4.330 4.350 -0.001 0.000 0.191 167 E C 1.948 178.514 176.600 -0.058 0.000 0.973 167 E CA 0.838 57.222 56.400 -0.025 0.000 0.829 167 E CB 0.181 29.900 29.700 0.032 0.000 0.781 167 E HN 0.111 nan 8.360 nan 0.000 0.466 168 V N 1.262 121.121 119.914 -0.092 0.000 2.719 168 V HA -0.176 3.943 4.120 -0.001 0.000 0.252 168 V C 2.430 178.394 176.094 -0.218 0.000 1.065 168 V CA 1.302 63.544 62.300 -0.097 0.000 1.086 168 V CB -0.136 31.673 31.823 -0.023 0.000 0.700 168 V HN 0.232 nan 8.190 nan 0.000 0.467 169 S N 0.857 116.285 115.700 -0.454 0.000 2.393 169 S HA -0.362 4.108 4.470 -0.001 0.000 0.235 169 S C 2.375 176.858 174.600 -0.196 0.000 1.061 169 S CA 2.695 60.593 58.200 -0.503 0.000 1.129 169 S CB -0.567 62.280 63.200 -0.588 0.000 1.011 169 S HN 0.671 nan 8.310 nan 0.000 0.436 170 S N 0.349 115.962 115.700 -0.146 0.000 2.400 170 S HA -0.021 4.449 4.470 -0.001 0.000 0.232 170 S C 1.765 176.319 174.600 -0.075 0.000 1.025 170 S CA 1.412 59.563 58.200 -0.082 0.000 0.993 170 S CB -0.660 62.508 63.200 -0.053 0.000 0.808 170 S HN 0.652 nan 8.310 nan 0.000 0.478 171 I N 0.620 121.126 120.570 -0.106 0.000 2.761 171 I HA -0.027 4.142 4.170 -0.001 0.000 0.261 171 I C 1.994 177.966 176.117 -0.241 0.000 1.198 171 I CA 0.664 61.856 61.300 -0.180 0.000 1.482 171 I CB -0.280 37.576 38.000 -0.239 0.000 1.100 171 I HN 0.331 nan 8.210 nan 0.000 0.445 172 I N 0.540 121.042 120.570 -0.113 0.000 2.235 172 I HA -0.192 3.978 4.170 -0.001 0.000 0.241 172 I C 2.479 178.668 176.117 0.120 0.000 1.085 172 I CA 0.855 62.164 61.300 0.014 0.000 1.378 172 I CB -0.429 37.672 38.000 0.168 0.000 1.076 172 I HN 0.051 nan 8.210 nan 0.000 0.415 173 K N 0.551 121.019 120.400 0.113 0.000 2.097 173 K HA -0.151 4.168 4.320 -0.001 0.000 0.214 173 K C -1.100 175.572 176.600 0.120 0.000 1.052 173 K CA 1.416 57.778 56.287 0.125 0.000 0.932 173 K CB -2.205 30.288 32.500 -0.012 0.000 0.716 173 K HN 0.317 nan 8.250 nan 0.000 0.455 177 P HA 0.341 nan 4.420 nan 0.000 0.274 177 P C -0.724 176.726 177.300 0.250 0.000 1.256 177 P CA -0.166 63.114 63.100 0.299 0.000 0.795 177 P CB 1.146 32.886 31.700 0.066 0.000 1.038 178 I N 1.231 121.976 120.570 0.293 0.000 2.472 178 I HA 0.017 4.187 4.170 -0.001 0.000 0.290 178 I C 1.504 177.749 176.117 0.213 0.000 1.016 178 I CA -0.270 61.134 61.300 0.174 0.000 1.348 178 I CB 1.521 39.566 38.000 0.074 0.000 1.417 178 I HN 0.262 nan 8.210 nan 0.000 0.521 179 V N 0.412 120.413 119.914 0.144 0.000 3.572 179 V HA 0.416 4.536 4.120 -0.001 0.000 0.260 179 V C 0.146 176.224 176.094 -0.027 0.000 1.324 179 V CA 0.268 62.627 62.300 0.099 0.000 1.068 179 V CB 0.895 32.783 31.823 0.109 0.000 0.837 179 V HN 0.706 nan 8.190 nan 0.000 0.450 180 D N -0.326 120.013 120.400 -0.101 0.000 2.602 180 D HA 0.483 5.123 4.640 -0.001 0.000 0.236 180 D C -1.061 174.913 176.300 -0.542 0.000 1.209 180 D CA -0.022 53.773 54.000 -0.343 0.000 0.831 180 D CB 2.497 43.015 40.800 -0.470 0.000 1.478 180 D HN 0.171 nan 8.370 nan 0.000 0.438 181 S N 1.002 116.352 115.700 -0.582 0.000 2.554 181 S HA 0.590 5.059 4.470 -0.001 0.000 0.278 181 S C -0.729 173.347 174.600 -0.874 0.000 1.242 181 S CA -0.383 57.526 58.200 -0.484 0.000 1.051 181 S CB 0.154 63.223 63.200 -0.219 0.000 0.986 181 S HN 0.307 nan 8.310 nan 0.000 0.502 182 F N 2.845 122.542 119.950 -0.421 0.000 2.688 182 F HA 0.549 5.075 4.527 -0.001 0.000 0.376 182 F C 0.776 176.472 175.800 -0.174 0.000 1.428 182 F CA 0.174 57.934 58.000 -0.400 0.000 1.156 182 F CB 0.830 39.407 39.000 -0.704 0.000 1.141 182 F HN 0.959 nan 8.300 nan 0.000 0.521 183 G N 0.281 109.095 108.800 0.022 0.000 2.539 183 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.686 183 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.686 183 G C 0.386 175.322 174.900 0.060 0.000 1.258 183 G CA -0.957 44.151 45.100 0.013 0.000 0.846 183 G HN 0.192 nan 8.290 nan 0.000 0.647 184 K N -0.304 120.092 120.400 -0.006 0.000 2.148 184 K HA -0.063 4.256 4.320 -0.001 0.000 0.204 184 K C 1.657 178.275 176.600 0.031 0.000 1.050 184 K CA 1.533 57.822 56.287 0.002 0.000 0.942 184 K CB -0.020 32.461 32.500 -0.030 0.000 0.724 184 K HN 0.531 nan 8.250 nan 0.000 0.446 185 D N 0.081 120.516 120.400 0.059 0.000 2.219 185 D HA -0.162 4.477 4.640 -0.001 0.000 0.205 185 D C 1.691 178.061 176.300 0.116 0.000 0.970 185 D CA 1.000 55.044 54.000 0.074 0.000 0.851 185 D CB -0.043 40.815 40.800 0.096 0.000 0.943 185 D HN 0.243 nan 8.370 nan 0.000 0.488 186 Y N 1.919 122.242 120.300 0.038 0.000 2.243 186 Y HA -0.119 4.430 4.550 -0.001 0.000 0.293 186 Y C 1.663 177.549 175.900 -0.024 0.000 1.124 186 Y CA 1.288 59.422 58.100 0.057 0.000 1.159 186 Y CB 0.105 38.645 38.460 0.134 0.000 1.008 186 Y HN -0.192 nan 8.280 nan 0.000 0.527 187 D N 0.524 120.993 120.400 0.115 0.000 2.219 187 D HA -0.181 4.458 4.640 -0.001 0.000 0.205 187 D C 2.255 178.502 176.300 -0.089 0.000 0.970 187 D CA 0.862 54.855 54.000 -0.012 0.000 0.851 187 D CB -0.178 40.639 40.800 0.029 0.000 0.943 187 D HN 0.406 nan 8.370 nan 0.000 0.488 188 L N 1.321 122.487 121.223 -0.095 0.000 2.044 188 L HA -0.141 4.199 4.340 -0.001 0.000 0.205 188 L C 2.531 179.337 176.870 -0.107 0.000 1.075 188 L CA 1.894 56.636 54.840 -0.162 0.000 0.747 188 L CB -0.725 41.206 42.059 -0.214 0.000 0.903 188 L HN 0.121 nan 8.230 nan 0.000 0.435 189 T N -1.580 112.912 114.554 -0.104 0.000 2.821 189 T HA -0.189 4.161 4.350 -0.001 0.000 0.267 189 T C 1.918 176.559 174.700 -0.098 0.000 1.046 189 T CA 1.380 63.447 62.100 -0.056 0.000 1.139 189 T CB -0.889 67.986 68.868 0.012 0.000 0.871 189 T HN 0.570 nan 8.240 nan 0.000 0.454 190 I N -0.550 119.813 120.570 -0.345 0.000 2.493 190 I HA -0.096 4.073 4.170 -0.001 0.000 0.254 190 I C 2.505 178.585 176.117 -0.061 0.000 1.160 190 I CA 1.220 62.242 61.300 -0.464 0.000 1.445 190 I CB -0.684 36.795 38.000 -0.868 0.000 1.086 190 I HN 0.206 nan 8.210 nan 0.000 0.433 191 Q N 1.054 120.849 119.800 -0.009 0.000 2.187 191 Q HA -0.067 4.272 4.340 -0.001 0.000 0.199 191 Q C 2.207 178.162 176.000 -0.076 0.000 0.957 191 Q CA 1.860 57.721 55.803 0.096 0.000 0.857 191 Q CB 0.011 28.920 28.738 0.286 0.000 0.929 191 Q HN 0.567 nan 8.270 nan 0.000 0.453 192 T N 0.579 115.111 114.554 -0.037 0.000 2.788 192 T HA -0.108 4.242 4.350 -0.001 0.000 0.268 192 T C 2.029 176.612 174.700 -0.195 0.000 1.044 192 T CA 1.128 63.113 62.100 -0.191 0.000 1.139 192 T CB -0.196 68.654 68.868 -0.030 0.000 0.867 192 T HN 0.037 nan 8.240 nan 0.000 0.454 193 V N 1.677 121.558 119.914 -0.056 0.000 2.287 193 V HA -0.144 3.975 4.120 -0.001 0.000 0.248 193 V C 2.495 178.445 176.094 -0.241 0.000 1.053 193 V CA 1.544 63.820 62.300 -0.040 0.000 1.027 193 V CB -0.729 31.227 31.823 0.222 0.000 0.646 193 V HN 0.444 nan 8.190 nan 0.000 0.447 194 L N -0.332 120.745 121.223 -0.243 0.000 2.056 194 L HA -0.195 4.144 4.340 -0.001 0.000 0.207 194 L C 2.591 179.174 176.870 -0.477 0.000 1.078 194 L CA 1.891 56.491 54.840 -0.399 0.000 0.749 194 L CB -0.647 41.284 42.059 -0.214 0.000 0.901 194 L HN 0.309 nan 8.230 nan 0.000 0.433 195 K N 0.662 120.769 120.400 -0.487 0.000 2.026 195 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 195 K C 1.796 178.122 176.600 -0.457 0.000 1.048 195 K CA 1.793 57.750 56.287 -0.551 0.000 0.929 195 K CB -0.070 31.955 32.500 -0.793 0.000 0.713 195 K HN 0.395 nan 8.250 nan 0.000 0.439 196 N N -0.091 118.360 118.700 -0.415 0.000 2.142 196 N HA -0.151 4.589 4.740 -0.001 0.000 0.186 196 N C 1.847 177.087 175.510 -0.450 0.000 1.023 196 N CA 0.874 53.701 53.050 -0.371 0.000 0.852 196 N CB -0.119 38.208 38.487 -0.267 0.000 0.998 196 N HN 0.238 nan 8.380 nan 0.000 0.424 197 A N 1.429 123.928 122.820 -0.536 0.000 1.877 197 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 197 A C 2.128 179.317 177.584 -0.658 0.000 1.186 197 A CA 0.962 52.568 52.037 -0.718 0.000 0.620 197 A CB -0.753 17.437 19.000 -1.351 0.000 0.822 197 A HN 0.253 nan 8.150 nan 0.000 0.443 198 L N 0.052 120.931 121.223 -0.574 0.000 2.127 198 L HA -0.124 4.215 4.340 -0.001 0.000 0.211 198 L C 2.320 179.011 176.870 -0.299 0.000 1.089 198 L CA 2.808 57.459 54.840 -0.316 0.000 0.757 198 L CB -1.105 40.780 42.059 -0.291 0.000 0.899 198 L HN 0.387 nan 8.230 nan 0.000 0.434 199 T N -0.067 114.278 114.554 -0.349 0.000 2.701 199 T HA -0.117 4.232 4.350 -0.001 0.000 0.263 199 T C 1.985 176.502 174.700 -0.305 0.000 1.040 199 T CA 1.979 63.900 62.100 -0.299 0.000 1.147 199 T CB -0.319 68.367 68.868 -0.303 0.000 0.865 199 T HN 0.337 nan 8.240 nan 0.000 0.426 200 I N 1.291 121.588 120.570 -0.454 0.000 2.264 200 I HA -0.186 3.983 4.170 -0.001 0.000 0.248 200 I C 2.679 178.621 176.117 -0.290 0.000 1.111 200 I CA 0.904 61.949 61.300 -0.426 0.000 1.382 200 I CB -0.403 37.282 38.000 -0.525 0.000 1.060 200 I HN 0.200 nan 8.210 nan 0.000 0.418 201 S N 0.729 116.224 115.700 -0.342 0.000 2.348 201 S HA -0.031 4.439 4.470 -0.001 0.000 0.221 201 S C 1.220 175.760 174.600 -0.099 0.000 1.033 201 S CA 0.747 58.805 58.200 -0.237 0.000 1.010 201 S CB -0.191 62.924 63.200 -0.142 0.000 0.891 201 S HN 0.171 nan 8.310 nan 0.000 0.442 205 R N 0.809 121.322 120.500 0.022 0.000 3.423 205 R HA -0.123 4.216 4.340 -0.001 0.000 0.271 205 R C -0.954 175.362 176.300 0.026 0.000 1.093 205 R CA 0.306 56.421 56.100 0.025 0.000 0.730 205 R CB -2.643 27.669 30.300 0.020 0.000 1.190 205 R HN 0.302 nan 8.270 nan 0.000 0.437 206 N N 1.315 120.027 118.700 0.020 0.000 3.271 206 N HA 0.129 4.868 4.740 -0.001 0.000 0.303 206 N C 1.586 177.126 175.510 0.051 0.000 1.415 206 N CA -0.192 52.874 53.050 0.028 0.000 1.159 206 N CB 0.293 38.785 38.487 0.008 0.000 1.432 206 N HN 0.263 nan 8.380 nan 0.000 0.521 207 L N -0.099 121.173 121.223 0.082 0.000 2.270 207 L HA -0.225 4.114 4.340 -0.001 0.000 0.217 207 L C 2.357 179.330 176.870 0.171 0.000 1.107 207 L CA 1.360 56.305 54.840 0.175 0.000 0.772 207 L CB -0.148 41.996 42.059 0.142 0.000 0.902 207 L HN 0.312 nan 8.230 nan 0.000 0.439 208 K N -0.295 120.155 120.400 0.084 0.000 2.116 208 K HA -0.119 4.201 4.320 -0.001 0.000 0.203 208 K C 2.025 178.628 176.600 0.006 0.000 1.052 208 K CA 0.683 56.998 56.287 0.048 0.000 0.952 208 K CB 0.240 32.752 32.500 0.021 0.000 0.729 208 K HN 0.179 nan 8.250 nan 0.000 0.446 209 E N 0.537 120.743 120.200 0.011 0.000 2.072 209 E HA -0.129 4.220 4.350 -0.001 0.000 0.190 209 E C 1.966 178.552 176.600 -0.024 0.000 0.982 209 E CA 1.070 57.465 56.400 -0.010 0.000 0.803 209 E CB -0.223 29.523 29.700 0.077 0.000 0.755 209 E HN 0.375 nan 8.360 nan 0.000 0.453 210 A N 1.375 124.199 122.820 0.006 0.000 1.892 210 A HA -0.288 4.031 4.320 -0.001 0.000 0.218 210 A C 2.198 179.635 177.584 -0.245 0.000 1.188 210 A CA 2.052 54.056 52.037 -0.055 0.000 0.631 210 A CB -0.675 18.308 19.000 -0.028 0.000 0.822 210 A HN 0.267 nan 8.150 nan 0.000 0.447 211 Q N -2.096 117.527 119.800 -0.294 0.000 2.084 211 Q HA -0.231 4.109 4.340 -0.001 0.000 0.202 211 Q C 1.949 177.828 176.000 -0.202 0.000 0.978 211 Q CA 1.909 57.493 55.803 -0.364 0.000 0.844 211 Q CB -0.347 28.294 28.738 -0.161 0.000 0.898 211 Q HN 0.780 nan 8.270 nan 0.000 0.426 212 Y N 0.069 120.187 120.300 -0.305 0.000 2.081 212 Y HA -0.323 4.227 4.550 -0.001 0.000 0.280 212 Y C 1.533 177.206 175.900 -0.379 0.000 1.163 212 Y CA 1.967 59.841 58.100 -0.376 0.000 1.135 212 Y CB -0.685 37.443 38.460 -0.553 0.000 0.970 212 Y HN 0.208 nan 8.280 nan 0.000 0.498 213 Y N -0.247 119.832 120.300 -0.368 0.000 2.242 213 Y HA -0.163 4.386 4.550 -0.001 0.000 0.291 213 Y C 2.569 178.274 175.900 -0.325 0.000 1.137 213 Y CA 1.308 59.124 58.100 -0.474 0.000 1.181 213 Y CB -0.778 37.480 38.460 -0.337 0.000 0.989 213 Y HN 0.143 nan 8.280 nan 0.000 0.527 214 I N -0.021 120.460 120.570 -0.148 0.000 2.286 214 I HA -0.326 3.843 4.170 -0.001 0.000 0.248 214 I C 1.613 177.695 176.117 -0.057 0.000 1.115 214 I CA 1.576 62.808 61.300 -0.113 0.000 1.392 214 I CB -0.429 37.431 38.000 -0.233 0.000 1.065 214 I HN 0.337 nan 8.210 nan 0.000 0.418 215 N N -0.105 118.517 118.700 -0.130 0.000 2.250 215 N HA -0.154 4.585 4.740 -0.001 0.000 0.181 215 N C 1.830 177.293 175.510 -0.079 0.000 1.017 215 N CA 0.477 53.474 53.050 -0.089 0.000 0.866 215 N CB 0.085 38.519 38.487 -0.089 0.000 0.985 215 N HN 0.256 nan 8.380 nan 0.000 0.429 216 Q N 0.366 120.047 119.800 -0.198 0.000 2.119 216 Q HA -0.091 4.248 4.340 -0.001 0.000 0.201 216 Q C 1.697 177.729 176.000 0.052 0.000 0.972 216 Q CA 1.023 56.746 55.803 -0.134 0.000 0.847 216 Q CB -0.425 28.056 28.738 -0.428 0.000 0.903 216 Q HN 0.397 nan 8.270 nan 0.000 0.433 217 F N 1.728 121.616 119.950 -0.104 0.000 2.146 217 F HA -0.129 4.397 4.527 -0.001 0.000 0.298 217 F C 2.090 177.871 175.800 -0.032 0.000 1.096 217 F CA 1.384 59.346 58.000 -0.062 0.000 1.275 217 F CB 0.026 38.975 39.000 -0.086 0.000 1.008 217 F HN 0.018 nan 8.300 nan 0.000 0.480 218 E N -0.628 119.520 120.200 -0.086 0.000 2.153 218 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 218 E C 2.063 178.587 176.600 -0.126 0.000 0.988 218 E CA 1.454 57.760 56.400 -0.157 0.000 0.811 218 E CB -0.503 29.177 29.700 -0.033 0.000 0.746 218 E HN 0.613 nan 8.360 nan 0.000 0.466 219 H N -0.167 118.824 119.070 -0.131 0.000 2.389 219 H HA 0.017 4.573 4.556 -0.001 0.000 0.299 219 H C 1.748 177.008 175.328 -0.114 0.000 1.081 219 H CA 1.577 57.571 56.048 -0.091 0.000 1.345 219 H CB -0.207 29.531 29.762 -0.040 0.000 1.393 219 H HN 0.165 nan 8.280 nan 0.000 0.520 220 L N 0.143 121.191 121.223 -0.291 0.000 2.127 220 L HA -0.163 4.176 4.340 -0.001 0.000 0.211 220 L C 2.158 178.817 176.870 -0.350 0.000 1.089 220 L CA 1.460 56.099 54.840 -0.335 0.000 0.757 220 L CB -0.390 41.531 42.059 -0.231 0.000 0.899 220 L HN 0.262 nan 8.230 nan 0.000 0.434 221 K N -0.289 119.888 120.400 -0.371 0.000 2.504 221 K HA -0.077 4.243 4.320 -0.001 0.000 0.195 221 K C 1.899 178.370 176.600 -0.215 0.000 1.036 221 K CA 1.445 57.556 56.287 -0.293 0.000 0.984 221 K CB -0.108 32.212 32.500 -0.300 0.000 0.788 221 K HN 0.469 nan 8.250 nan 0.000 0.488 222 T N -1.858 112.552 114.554 -0.241 0.000 3.044 222 T HA 0.170 4.520 4.350 -0.001 0.000 0.250 222 T C 0.800 175.386 174.700 -0.191 0.000 1.081 222 T CA -0.140 61.853 62.100 -0.179 0.000 1.040 222 T CB -0.025 68.766 68.868 -0.129 0.000 0.962 222 T HN -0.023 nan 8.240 nan 0.000 0.506 223 I N 2.800 123.217 120.570 -0.254 0.000 2.241 223 I HA 0.253 4.422 4.170 -0.001 0.000 0.294 223 I C 0.461 176.484 176.117 -0.157 0.000 1.145 223 I CA -0.774 60.402 61.300 -0.207 0.000 1.261 223 I CB 0.442 38.297 38.000 -0.241 0.000 1.475 223 I HN 0.174 nan 8.210 nan 0.000 0.533 224 K N 6.378 126.704 120.400 -0.122 0.000 2.527 224 K HA -0.079 4.240 4.320 -0.001 0.000 0.278 224 K C 0.499 177.034 176.600 -0.108 0.000 0.981 224 K CA 0.645 56.871 56.287 -0.102 0.000 1.009 224 K CB 0.364 32.816 32.500 -0.079 0.000 0.895 224 K HN 0.674 nan 8.250 nan 0.000 0.493 225 N N 1.603 120.244 118.700 -0.097 0.000 2.949 225 N HA -0.211 4.528 4.740 -0.001 0.000 0.192 225 N C 0.867 176.318 175.510 -0.100 0.000 0.979 225 N CA 1.172 54.163 53.050 -0.099 0.000 1.027 225 N CB -1.193 37.222 38.487 -0.120 0.000 0.992 225 N HN 0.615 nan 8.380 nan 0.000 0.567 226 I N 1.371 121.879 120.570 -0.103 0.000 2.353 226 I HA -0.094 4.075 4.170 -0.001 0.000 0.248 226 I C 0.766 176.847 176.117 -0.060 0.000 1.119 226 I CA 1.284 62.535 61.300 -0.081 0.000 1.417 226 I CB -0.045 37.892 38.000 -0.105 0.000 1.078 226 I HN 0.288 nan 8.210 nan 0.000 0.421 227 S N 1.445 117.103 115.700 -0.068 0.000 3.432 227 S HA -0.169 4.301 4.470 -0.001 0.000 0.521 227 S C -0.029 174.544 174.600 -0.044 0.000 0.696 227 S CA 0.066 58.233 58.200 -0.055 0.000 1.382 227 S CB -1.402 61.770 63.200 -0.047 0.000 0.981 227 S HN 0.386 nan 8.310 nan 0.000 0.813 228 I N 1.749 122.294 120.570 -0.042 0.000 2.581 228 I HA 0.470 4.640 4.170 -0.001 0.000 0.288 228 I C 0.507 176.633 176.117 0.015 0.000 1.047 228 I CA -0.657 60.647 61.300 0.008 0.000 1.374 228 I CB 0.741 38.744 38.000 0.004 0.000 1.423 228 I HN 0.655 nan 8.210 nan 0.000 0.549 229 N N 3.942 122.662 118.700 0.034 0.000 2.420 229 N HA 0.232 4.972 4.740 -0.001 0.000 0.262 229 N C 1.229 176.756 175.510 0.027 0.000 1.144 229 N CA 0.478 53.489 53.050 -0.064 0.000 0.952 229 N CB 1.419 39.682 38.487 -0.373 0.000 1.081 229 N HN 0.885 nan 8.380 nan 0.000 0.480 230 G N 2.496 111.269 108.800 -0.046 0.000 2.491 230 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.218 230 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.218 230 G C 0.800 175.669 174.900 -0.052 0.000 1.180 230 G CA 0.967 46.006 45.100 -0.101 0.000 0.774 230 G HN 0.690 nan 8.290 nan 0.000 0.562 231 Y N -0.256 120.096 120.300 0.087 0.000 2.165 231 Y HA -0.116 4.433 4.550 -0.001 0.000 0.286 231 Y C 2.649 178.794 175.900 0.409 0.000 1.155 231 Y CA 1.347 59.592 58.100 0.241 0.000 1.164 231 Y CB -0.648 38.021 38.460 0.348 0.000 0.978 231 Y HN 0.328 nan 8.280 nan 0.000 0.513 232 Y N -0.745 119.680 120.300 0.207 0.000 2.242 232 Y HA -0.271 4.279 4.550 -0.001 0.000 0.291 232 Y C 2.377 178.275 175.900 -0.004 0.000 1.137 232 Y CA 0.448 58.563 58.100 0.026 0.000 1.181 232 Y CB -0.130 38.265 38.460 -0.108 0.000 0.989 232 Y HN 0.121 nan 8.280 nan 0.000 0.527 233 D N 0.715 121.290 120.400 0.293 0.000 2.123 233 D HA -0.175 4.464 4.640 -0.001 0.000 0.196 233 D C 2.094 178.520 176.300 0.211 0.000 0.992 233 D CA 1.134 55.312 54.000 0.296 0.000 0.833 233 D CB -0.216 40.743 40.800 0.265 0.000 0.954 233 D HN 0.260 nan 8.370 nan 0.000 0.455 234 L N 0.239 121.604 121.223 0.236 0.000 2.005 234 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 234 L C 2.591 179.693 176.870 0.387 0.000 1.072 234 L CA 1.425 56.435 54.840 0.282 0.000 0.744 234 L CB -0.428 41.788 42.059 0.262 0.000 0.895 234 L HN 0.101 nan 8.230 nan 0.000 0.433 235 E N 0.645 121.127 120.200 0.471 0.000 2.058 235 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 235 E C 2.275 178.991 176.600 0.193 0.000 0.997 235 E CA 1.442 58.082 56.400 0.399 0.000 0.801 235 E CB -0.079 29.816 29.700 0.325 0.000 0.746 235 E HN 0.438 nan 8.360 nan 0.000 0.450 236 I N 0.943 121.486 120.570 -0.044 0.000 2.286 236 I HA -0.259 3.910 4.170 -0.001 0.000 0.248 236 I C 1.945 177.988 176.117 -0.123 0.000 1.115 236 I CA 1.169 62.315 61.300 -0.257 0.000 1.392 236 I CB -0.338 37.255 38.000 -0.678 0.000 1.065 236 I HN 0.181 nan 8.210 nan 0.000 0.418 237 N N 0.169 118.885 118.700 0.027 0.000 2.244 237 N HA -0.228 4.511 4.740 -0.001 0.000 0.183 237 N C 1.817 177.371 175.510 0.073 0.000 1.016 237 N CA 1.142 54.237 53.050 0.076 0.000 0.866 237 N CB -0.328 38.238 38.487 0.132 0.000 0.980 237 N HN 0.519 nan 8.380 nan 0.000 0.430 238 Y N 0.470 120.789 120.300 0.032 0.000 2.242 238 Y HA -0.025 4.524 4.550 -0.001 0.000 0.291 238 Y C 1.600 177.493 175.900 -0.011 0.000 1.137 238 Y CA 1.103 59.208 58.100 0.007 0.000 1.181 238 Y CB -0.345 38.117 38.460 0.003 0.000 0.989 238 Y HN -0.021 nan 8.280 nan 0.000 0.527 239 L N 0.879 121.610 121.223 -0.821 0.000 2.109 239 L HA -0.143 4.197 4.340 -0.001 0.000 0.207 239 L C 2.709 179.414 176.870 -0.275 0.000 1.086 239 L CA 1.714 56.087 54.840 -0.778 0.000 0.760 239 L CB -0.539 41.163 42.059 -0.595 0.000 0.910 239 L HN 0.222 nan 8.230 nan 0.000 0.437 240 K N -0.301 120.008 120.400 -0.150 0.000 2.097 240 K HA -0.195 4.124 4.320 -0.001 0.000 0.206 240 K C 2.173 178.835 176.600 0.104 0.000 1.049 240 K CA 1.136 57.421 56.287 -0.003 0.000 0.933 240 K CB 0.139 32.646 32.500 0.012 0.000 0.717 240 K HN 0.262 nan 8.250 nan 0.000 0.442 241 Q N 0.245 120.076 119.800 0.051 0.000 2.172 241 Q HA -0.067 4.273 4.340 -0.001 0.000 0.200 241 Q C 2.072 178.141 176.000 0.115 0.000 0.964 241 Q CA 0.720 56.578 55.803 0.091 0.000 0.855 241 Q CB 0.101 28.884 28.738 0.075 0.000 0.918 241 Q HN 0.373 nan 8.270 nan 0.000 0.444 242 I N 0.123 120.724 120.570 0.051 0.000 2.439 242 I HA -0.230 3.939 4.170 -0.001 0.000 0.251 242 I C 2.230 178.450 176.117 0.172 0.000 1.139 242 I CA 0.909 62.279 61.300 0.117 0.000 1.438 242 I CB -1.050 36.950 38.000 0.001 0.000 1.085 242 I HN 0.179 nan 8.210 nan 0.000 0.427 243 Y N 2.193 122.493 120.300 0.001 0.000 2.097 243 Y HA -0.303 4.246 4.550 -0.001 0.000 0.282 243 Y C 2.719 178.642 175.900 0.039 0.000 1.152 243 Y CA 1.987 60.087 58.100 0.001 0.000 1.136 243 Y CB -0.539 37.902 38.460 -0.031 0.000 0.975 243 Y HN 0.175 nan 8.280 nan 0.000 0.498 244 Q N -0.901 118.896 119.800 -0.007 0.000 2.061 244 Q HA -0.223 4.117 4.340 -0.001 0.000 0.204 244 Q C 2.177 178.158 176.000 -0.031 0.000 0.984 244 Q CA 2.031 57.784 55.803 -0.084 0.000 0.846 244 Q CB -0.542 28.256 28.738 0.100 0.000 0.902 244 Q HN 0.593 nan 8.270 nan 0.000 0.421 245 F N 0.895 120.826 119.950 -0.033 0.000 2.161 245 F HA -0.171 4.356 4.527 -0.001 0.000 0.300 245 F C 1.552 177.335 175.800 -0.029 0.000 1.089 245 F CA 1.225 59.235 58.000 0.016 0.000 1.282 245 F CB -0.114 38.965 39.000 0.132 0.000 1.010 245 F HN -0.005 nan 8.300 nan 0.000 0.485 246 L N -0.249 120.836 121.223 -0.229 0.000 2.465 246 L HA -0.100 4.239 4.340 -0.001 0.000 0.224 246 L C 2.082 178.748 176.870 -0.339 0.000 1.145 246 L CA 1.325 55.964 54.840 -0.335 0.000 0.834 246 L CB -0.887 41.079 42.059 -0.156 0.000 0.944 246 L HN 0.389 nan 8.230 nan 0.000 0.451 247 T N -5.510 108.834 114.554 -0.349 0.000 3.499 247 T HA 0.019 4.368 4.350 -0.001 0.000 0.227 247 T C 1.259 175.833 174.700 -0.211 0.000 0.946 247 T CA 0.003 61.924 62.100 -0.298 0.000 1.368 247 T CB -0.296 68.332 68.868 -0.400 0.000 1.227 247 T HN -0.033 nan 8.240 nan 0.000 0.398 248 D N 2.974 123.275 120.400 -0.165 0.000 2.390 248 D HA 0.014 4.653 4.640 -0.001 0.000 0.235 248 D C 0.035 176.296 176.300 -0.066 0.000 1.040 248 D CA 0.306 54.255 54.000 -0.085 0.000 0.923 248 D CB -0.402 40.377 40.800 -0.035 0.000 0.886 248 D HN 0.660 nan 8.370 nan 0.000 0.532 249 K N 1.105 121.414 120.400 -0.151 0.000 4.768 249 K HA -0.272 4.048 4.320 -0.001 0.000 0.286 249 K C -0.352 176.291 176.600 0.071 0.000 0.770 249 K CA 0.422 56.596 56.287 -0.187 0.000 0.824 249 K CB -2.086 30.270 32.500 -0.240 0.000 1.900 249 K HN 0.315 nan 8.250 nan 0.000 0.407 250 N N 1.794 120.665 118.700 0.285 0.000 2.461 250 N HA 0.211 4.951 4.740 -0.001 0.000 0.284 250 N C 0.691 176.405 175.510 0.340 0.000 1.049 250 N CA -0.690 52.513 53.050 0.254 0.000 0.889 250 N CB 0.922 39.500 38.487 0.151 0.000 1.365 250 N HN 0.247 nan 8.380 nan 0.000 0.499 251 I N 3.532 124.238 120.570 0.226 0.000 2.300 251 I HA -0.264 3.905 4.170 -0.001 0.000 0.252 251 I C 1.327 177.463 176.117 0.031 0.000 1.119 251 I CA 1.605 62.938 61.300 0.055 0.000 1.384 251 I CB -0.138 37.879 38.000 0.028 0.000 1.062 251 I HN 0.689 nan 8.210 nan 0.000 0.426 252 D N -0.557 119.888 120.400 0.075 0.000 2.104 252 D HA -0.165 4.474 4.640 -0.001 0.000 0.194 252 D C 2.441 178.781 176.300 0.066 0.000 0.994 252 D CA 1.604 55.641 54.000 0.062 0.000 0.830 252 D CB -0.175 40.664 40.800 0.064 0.000 0.959 252 D HN 0.259 nan 8.370 nan 0.000 0.452 253 S N -0.737 115.028 115.700 0.108 0.000 2.370 253 S HA -0.200 4.269 4.470 -0.001 0.000 0.226 253 S C 1.793 176.421 174.600 0.048 0.000 1.033 253 S CA 0.766 59.037 58.200 0.118 0.000 1.011 253 S CB -0.428 62.901 63.200 0.215 0.000 0.852 253 S HN 0.367 nan 8.310 nan 0.000 0.457 254 Y N 1.960 122.124 120.300 -0.226 0.000 2.200 254 Y HA -0.019 4.530 4.550 -0.001 0.000 0.290 254 Y C 1.930 177.718 175.900 -0.186 0.000 1.137 254 Y CA 1.163 59.028 58.100 -0.393 0.000 1.163 254 Y CB -0.335 37.510 38.460 -1.025 0.000 0.988 254 Y HN 0.129 nan 8.280 nan 0.000 0.518 255 L N 0.045 121.290 121.223 0.036 0.000 2.083 255 L HA -0.280 4.059 4.340 -0.001 0.000 0.209 255 L C 2.002 178.863 176.870 -0.014 0.000 1.083 255 L CA 1.849 56.707 54.840 0.030 0.000 0.752 255 L CB -0.645 41.438 42.059 0.041 0.000 0.899 255 L HN 0.355 nan 8.230 nan 0.000 0.433 256 N N -0.306 118.392 118.700 -0.004 0.000 2.120 256 N HA -0.172 4.567 4.740 -0.001 0.000 0.188 256 N C 1.972 177.487 175.510 0.008 0.000 1.024 256 N CA 0.977 54.037 53.050 0.016 0.000 0.852 256 N CB -0.148 38.364 38.487 0.041 0.000 1.003 256 N HN 0.318 nan 8.380 nan 0.000 0.424 257 A N 0.985 123.782 122.820 -0.038 0.000 1.883 257 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 257 A C 2.420 179.953 177.584 -0.084 0.000 1.186 257 A CA 1.352 53.389 52.037 0.000 0.000 0.624 257 A CB -0.880 18.066 19.000 -0.090 0.000 0.822 257 A HN 0.105 nan 8.150 nan 0.000 0.444 258 V N 0.933 120.735 119.914 -0.187 0.000 2.295 258 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 258 V C 2.484 178.553 176.094 -0.042 0.000 1.049 258 V CA 2.279 64.495 62.300 -0.139 0.000 1.024 258 V CB -1.176 30.592 31.823 -0.092 0.000 0.648 258 V HN 0.725 nan 8.190 nan 0.000 0.447 259 N N 0.574 119.269 118.700 -0.009 0.000 2.104 259 N HA -0.169 4.571 4.740 -0.001 0.000 0.190 259 N C 1.619 177.162 175.510 0.054 0.000 1.024 259 N CA 1.889 54.955 53.050 0.027 0.000 0.853 259 N CB -0.318 38.186 38.487 0.028 0.000 1.008 259 N HN 0.506 nan 8.380 nan 0.000 0.424 260 I N 0.236 120.845 120.570 0.066 0.000 2.179 260 I HA -0.241 3.928 4.170 -0.001 0.000 0.242 260 I C 2.059 178.283 176.117 0.177 0.000 1.088 260 I CA 0.889 62.266 61.300 0.128 0.000 1.357 260 I CB -0.270 37.836 38.000 0.176 0.000 1.051 260 I HN 0.155 nan 8.210 nan 0.000 0.409 261 I N 0.811 121.398 120.570 0.028 0.000 2.264 261 I HA -0.318 3.852 4.170 -0.001 0.000 0.248 261 I C 2.068 178.294 176.117 0.182 0.000 1.111 261 I CA 1.574 62.841 61.300 -0.055 0.000 1.382 261 I CB -0.575 37.220 38.000 -0.342 0.000 1.060 261 I HN 0.303 nan 8.210 nan 0.000 0.418 262 N N 0.708 119.504 118.700 0.161 0.000 2.188 262 N HA -0.116 4.624 4.740 -0.001 0.000 0.184 262 N C 1.802 177.425 175.510 0.189 0.000 1.018 262 N CA 0.926 54.104 53.050 0.213 0.000 0.858 262 N CB -0.086 38.468 38.487 0.111 0.000 0.989 262 N HN 0.138 nan 8.380 nan 0.000 0.426 263 I N 0.117 120.779 120.570 0.153 0.000 2.315 263 I HA -0.252 3.918 4.170 -0.001 0.000 0.251 263 I C 1.434 177.603 176.117 0.086 0.000 1.125 263 I CA 1.106 62.454 61.300 0.079 0.000 1.392 263 I CB -0.891 37.124 38.000 0.025 0.000 1.065 263 I HN 0.126 nan 8.210 nan 0.000 0.424 264 F N 0.934 120.951 119.950 0.112 0.000 2.171 264 F HA -0.233 4.294 4.527 -0.001 0.000 0.300 264 F C 2.536 178.380 175.800 0.074 0.000 1.090 264 F CA 1.522 59.605 58.000 0.137 0.000 1.293 264 F CB -0.265 38.830 39.000 0.157 0.000 1.013 264 F HN -0.023 nan 8.300 nan 0.000 0.486 265 K N 0.832 121.340 120.400 0.181 0.000 2.062 265 K HA -0.077 4.243 4.320 -0.001 0.000 0.205 265 K C 1.988 178.539 176.600 -0.082 0.000 1.051 265 K CA 1.240 57.422 56.287 -0.174 0.000 0.941 265 K CB -0.545 31.557 32.500 -0.662 0.000 0.719 265 K HN 0.267 nan 8.250 nan 0.000 0.440 266 I N 1.861 122.412 120.570 -0.033 0.000 2.567 266 I HA -0.226 3.943 4.170 -0.001 0.000 0.257 266 I C 1.898 178.003 176.117 -0.019 0.000 1.184 266 I CA 0.922 62.205 61.300 -0.028 0.000 1.451 266 I CB -0.224 37.768 38.000 -0.014 0.000 1.089 266 I HN 0.136 nan 8.210 nan 0.000 0.441 267 I N -2.263 118.303 120.570 -0.007 0.000 3.904 267 I HA 0.464 4.633 4.170 -0.001 0.000 0.333 267 I C 1.305 177.434 176.117 0.019 0.000 1.361 267 I CA 0.416 61.714 61.300 -0.002 0.000 1.116 267 I CB 0.051 38.040 38.000 -0.019 0.000 1.028 267 I HN 0.211 nan 8.210 nan 0.000 0.398 268 G N 1.907 110.714 108.800 0.012 0.000 2.175 268 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.244 268 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.244 268 G C 0.376 175.293 174.900 0.028 0.000 0.982 268 G CA -0.216 44.891 45.100 0.010 0.000 0.641 268 G HN 0.313 nan 8.290 nan 0.000 0.527 269 K N 1.329 121.778 120.400 0.082 0.000 3.216 269 K HA 0.212 4.531 4.320 -0.001 0.000 0.277 269 K C 1.554 178.215 176.600 0.103 0.000 1.246 269 K CA -0.141 56.215 56.287 0.116 0.000 1.227 269 K CB 0.246 32.926 32.500 0.300 0.000 1.487 269 K HN 0.447 nan 8.250 nan 0.000 0.341 270 E N 1.133 121.350 120.200 0.027 0.000 2.065 270 E HA -0.225 4.125 4.350 -0.001 0.000 0.201 270 E C 0.968 177.579 176.600 0.019 0.000 1.016 270 E CA 1.529 57.933 56.400 0.008 0.000 0.818 270 E CB 0.151 29.836 29.700 -0.025 0.000 0.749 270 E HN 0.378 nan 8.360 nan 0.000 0.453 271 D N 0.274 120.652 120.400 -0.036 0.000 2.092 271 D HA -0.144 4.495 4.640 -0.001 0.000 0.193 271 D C 2.020 178.237 176.300 -0.138 0.000 0.994 271 D CA 0.793 54.742 54.000 -0.085 0.000 0.828 271 D CB -0.324 40.405 40.800 -0.119 0.000 0.963 271 D HN 0.117 nan 8.370 nan 0.000 0.450 272 I N 0.516 120.973 120.570 -0.189 0.000 2.493 272 I HA -0.178 3.991 4.170 -0.001 0.000 0.254 272 I C 2.168 178.100 176.117 -0.308 0.000 1.160 272 I CA 0.864 61.956 61.300 -0.347 0.000 1.445 272 I CB -0.540 37.165 38.000 -0.492 0.000 1.086 272 I HN 0.183 nan 8.210 nan 0.000 0.433 273 H N 1.199 120.147 119.070 -0.203 0.000 2.326 273 H HA -0.131 4.424 4.556 -0.001 0.000 0.301 273 H C 2.411 177.634 175.328 -0.175 0.000 1.081 273 H CA 1.764 57.709 56.048 -0.173 0.000 1.334 273 H CB 0.027 29.778 29.762 -0.019 0.000 1.385 273 H HN 0.211 nan 8.280 nan 0.000 0.504 274 R N 0.300 120.801 120.500 0.002 0.000 2.091 274 R HA -0.114 4.225 4.340 -0.001 0.000 0.238 274 R C 2.563 178.764 176.300 -0.165 0.000 1.136 274 R CA 1.755 57.828 56.100 -0.046 0.000 0.959 274 R CB -0.015 30.284 30.300 -0.001 0.000 0.856 274 R HN 0.234 nan 8.270 nan 0.000 0.437 275 S N 0.732 116.319 115.700 -0.189 0.000 2.356 275 S HA -0.118 4.351 4.470 -0.001 0.000 0.223 275 S C 1.759 176.218 174.600 -0.235 0.000 1.032 275 S CA 0.888 58.975 58.200 -0.189 0.000 1.005 275 S CB -0.227 62.848 63.200 -0.207 0.000 0.867 275 S HN 0.159 nan 8.310 nan 0.000 0.449 276 L N 1.556 122.560 121.223 -0.364 0.000 1.989 276 L HA -0.078 4.261 4.340 -0.001 0.000 0.211 276 L C 2.443 179.076 176.870 -0.395 0.000 1.071 276 L CA 1.392 55.960 54.840 -0.453 0.000 0.749 276 L CB -1.507 40.146 42.059 -0.677 0.000 0.890 276 L HN 0.164 nan 8.230 nan 0.000 0.431 277 V N -0.403 119.253 119.914 -0.430 0.000 2.287 277 V HA -0.324 3.795 4.120 -0.001 0.000 0.248 277 V C 2.578 178.574 176.094 -0.164 0.000 1.053 277 V CA 1.912 64.028 62.300 -0.308 0.000 1.027 277 V CB -0.587 31.062 31.823 -0.289 0.000 0.646 277 V HN 0.558 nan 8.190 nan 0.000 0.447 278 E N -0.156 119.962 120.200 -0.137 0.000 2.160 278 E HA -0.308 4.041 4.350 -0.001 0.000 0.195 278 E C 2.230 178.804 176.600 -0.043 0.000 0.991 278 E CA 1.764 58.121 56.400 -0.072 0.000 0.810 278 E CB 0.002 29.664 29.700 -0.063 0.000 0.742 278 E HN 0.765 nan 8.360 nan 0.000 0.466 279 E N -0.034 120.132 120.200 -0.057 0.000 2.072 279 E HA -0.166 4.183 4.350 -0.001 0.000 0.190 279 E C 2.227 178.852 176.600 0.041 0.000 0.982 279 E CA 0.574 56.979 56.400 0.008 0.000 0.803 279 E CB -0.063 29.651 29.700 0.022 0.000 0.755 279 E HN 0.211 nan 8.360 nan 0.000 0.453 280 L N 0.924 122.143 121.223 -0.007 0.000 2.042 280 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 280 L C 2.245 179.158 176.870 0.072 0.000 1.076 280 L CA 2.036 56.898 54.840 0.037 0.000 0.749 280 L CB -0.815 41.204 42.059 -0.066 0.000 0.893 280 L HN 0.130 nan 8.230 nan 0.000 0.432 281 T N -0.497 114.078 114.554 0.034 0.000 2.684 281 T HA -0.242 4.107 4.350 -0.001 0.000 0.267 281 T C 1.918 176.653 174.700 0.058 0.000 1.036 281 T CA 1.963 64.090 62.100 0.046 0.000 1.148 281 T CB -0.151 68.726 68.868 0.016 0.000 0.863 281 T HN 0.337 nan 8.240 nan 0.000 0.436 282 K N 0.294 120.725 120.400 0.052 0.000 2.097 282 K HA 0.090 4.409 4.320 -0.001 0.000 0.205 282 K C 2.202 178.850 176.600 0.079 0.000 1.050 282 K CA 0.988 57.309 56.287 0.057 0.000 0.938 282 K CB -0.195 32.338 32.500 0.055 0.000 0.718 282 K HN 0.327 nan 8.250 nan 0.000 0.442 283 I N 0.576 121.208 120.570 0.103 0.000 2.252 283 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 283 I C 1.879 178.086 176.117 0.152 0.000 1.102 283 I CA 1.058 62.433 61.300 0.125 0.000 1.385 283 I CB -0.152 37.936 38.000 0.147 0.000 1.064 283 I HN 0.053 nan 8.210 nan 0.000 0.414 284 S N 0.727 116.534 115.700 0.178 0.000 2.442 284 S HA -0.056 4.413 4.470 -0.001 0.000 0.236 284 S C 1.733 176.401 174.600 0.113 0.000 1.007 284 S CA 1.158 59.474 58.200 0.193 0.000 0.965 284 S CB -0.140 63.181 63.200 0.203 0.000 0.773 284 S HN 0.539 nan 8.310 nan 0.000 0.504 285 A N 0.390 123.261 122.820 0.086 0.000 2.430 285 A HA 0.413 4.733 4.320 -0.001 0.000 0.243 285 A C 0.813 178.426 177.584 0.048 0.000 1.254 285 A CA -0.224 51.846 52.037 0.055 0.000 0.914 285 A CB -0.251 18.773 19.000 0.041 0.000 0.998 285 A HN 0.320 nan 8.150 nan 0.000 0.515 286 K N 0.480 120.916 120.400 0.060 0.000 3.071 286 K HA -0.160 4.159 4.320 -0.001 0.000 0.265 286 K C -0.864 175.761 176.600 0.042 0.000 1.060 286 K CA 0.896 57.213 56.287 0.049 0.000 0.767 286 K CB -1.288 31.233 32.500 0.034 0.000 1.241 286 K HN 0.756 nan 8.250 nan 0.000 0.486 287 E N 1.281 121.509 120.200 0.047 0.000 2.259 287 E HA 0.143 4.492 4.350 -0.001 0.000 0.281 287 E C -0.158 176.474 176.600 0.053 0.000 1.027 287 E CA -0.454 55.969 56.400 0.038 0.000 0.838 287 E CB 1.021 30.739 29.700 0.030 0.000 1.066 287 E HN 0.145 nan 8.360 nan 0.000 0.401 288 K N 1.521 121.949 120.400 0.046 0.000 2.149 288 K HA 0.083 4.402 4.320 -0.001 0.000 0.245 288 K C 0.077 176.738 176.600 0.101 0.000 1.024 288 K CA -0.384 55.948 56.287 0.074 0.000 0.899 288 K CB 0.360 32.895 32.500 0.059 0.000 1.038 288 K HN 0.355 nan 8.250 nan 0.000 0.496 289 F N 1.306 121.257 119.950 0.001 0.000 2.543 289 F HA 0.051 4.577 4.527 -0.001 0.000 0.375 289 F C -0.412 175.394 175.800 0.010 0.000 1.075 289 F CA 0.586 58.587 58.000 0.001 0.000 1.225 289 F CB 0.391 39.387 39.000 -0.006 0.000 1.099 289 F HN 0.224 nan 8.300 nan 0.000 0.561 290 T N 7.518 121.586 114.554 -0.809 0.000 3.071 290 T HA 0.270 4.620 4.350 -0.001 0.000 0.311 290 T C -2.764 171.502 174.700 -0.723 0.000 1.042 290 T CA -1.175 60.489 62.100 -0.727 0.000 1.028 290 T CB 1.773 70.457 68.868 -0.308 0.000 1.068 290 T HN 0.292 nan 8.240 nan 0.000 0.451 291 P HA 0.039 nan 4.420 nan 0.000 0.255 291 P C -1.938 175.285 177.300 -0.128 0.000 1.161 291 P CA -0.539 62.406 63.100 -0.259 0.000 0.768 291 P CB -0.061 31.576 31.700 -0.104 0.000 0.746 292 P HA 0.058 nan 4.420 nan 0.000 0.302 292 P C 0.394 177.718 177.300 0.040 0.000 1.301 292 P CA -0.098 62.998 63.100 -0.007 0.000 0.745 292 P CB 0.934 32.649 31.700 0.025 0.000 1.331 293 K N -1.562 118.862 120.400 0.039 0.000 2.334 293 K HA 0.148 4.467 4.320 -0.001 0.000 0.195 293 K C 0.468 177.172 176.600 0.174 0.000 1.045 293 K CA 0.404 56.756 56.287 0.108 0.000 1.004 293 K CB 0.135 32.642 32.500 0.012 0.000 0.837 293 K HN 0.149 nan 8.250 nan 0.000 0.510 294 E N 2.271 122.498 120.200 0.046 0.000 2.089 294 E HA 0.150 4.500 4.350 -0.001 0.000 0.284 294 E C -1.026 175.525 176.600 -0.081 0.000 1.023 294 E CA -0.358 56.022 56.400 -0.034 0.000 0.819 294 E CB 1.799 31.461 29.700 -0.063 0.000 1.076 294 E HN -0.023 nan 8.360 nan 0.000 0.396 295 V N 4.313 124.110 119.914 -0.194 0.000 2.333 295 V HA 0.175 4.295 4.120 -0.001 0.000 0.274 295 V C 0.744 176.665 176.094 -0.288 0.000 1.028 295 V CA -0.488 61.639 62.300 -0.287 0.000 0.851 295 V CB 1.135 32.605 31.823 -0.589 0.000 1.000 295 V HN 0.661 nan 8.190 nan 0.000 0.456 299 Y N 2.200 122.584 120.300 0.141 0.000 2.610 299 Y HA 0.205 4.754 4.550 -0.001 0.000 0.234 299 Y C 1.640 177.651 175.900 0.186 0.000 1.050 299 Y CA 0.496 58.681 58.100 0.142 0.000 1.381 299 Y CB 0.199 38.688 38.460 0.048 0.000 1.187 299 Y HN 0.515 nan 8.280 nan 0.000 0.495 300 E N -0.197 120.168 120.200 0.274 0.000 2.511 300 E HA 0.206 4.555 4.350 -0.001 0.000 0.209 300 E C -0.748 175.902 176.600 0.084 0.000 0.986 300 E CA 0.107 56.621 56.400 0.189 0.000 0.974 300 E CB 0.440 30.212 29.700 0.120 0.000 1.030 300 E HN 0.251 nan 8.360 nan 0.000 0.490 301 N N -0.930 117.658 118.700 -0.187 0.000 2.825 301 N HA 0.049 4.789 4.740 -0.001 0.000 0.253 301 N C -1.856 173.003 175.510 -1.084 0.000 1.426 301 N CA -0.606 52.134 53.050 -0.517 0.000 0.851 301 N CB 0.769 39.128 38.487 -0.214 0.000 1.470 301 N HN -0.107 nan 8.380 nan 0.000 0.517 302 Y N 2.477 122.088 120.300 -1.149 0.000 2.504 302 Y HA 0.339 4.888 4.550 -0.001 0.000 0.351 302 Y C -0.066 175.588 175.900 -0.411 0.000 0.988 302 Y CA -0.763 56.852 58.100 -0.807 0.000 1.239 302 Y CB -0.446 37.751 38.460 -0.440 0.000 1.128 302 Y HN 0.245 nan 8.280 nan 0.000 0.525 303 V N 2.153 121.954 119.914 -0.188 0.000 3.126 303 V HA 1.052 5.172 4.120 -0.001 0.000 0.314 303 V C -0.515 175.449 176.094 -0.218 0.000 1.138 303 V CA -0.998 61.178 62.300 -0.207 0.000 1.034 303 V CB 1.303 33.045 31.823 -0.134 0.000 1.075 303 V HN 0.762 nan 8.190 nan 0.000 0.442 304 A N 0.787 123.484 122.820 -0.204 0.000 2.344 304 A HA 0.843 5.162 4.320 -0.001 0.000 0.307 304 A C 0.470 177.947 177.584 -0.179 0.000 1.151 304 A CA -0.782 51.132 52.037 -0.206 0.000 0.842 304 A CB 1.328 20.212 19.000 -0.193 0.000 1.350 304 A HN 0.780 nan 8.150 nan 0.000 0.459 305 I N -0.559 119.887 120.570 -0.207 0.000 2.522 305 I HA 0.183 4.352 4.170 -0.001 0.000 0.240 305 I C 0.974 177.037 176.117 -0.089 0.000 1.078 305 I CA 1.718 62.907 61.300 -0.185 0.000 1.422 305 I CB -0.201 37.616 38.000 -0.306 0.000 1.188 305 I HN 0.864 nan 8.210 nan 0.000 0.442 306 E N 0.000 120.158 120.200 -0.069 0.000 2.725 306 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 306 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 306 E CB 0.000 29.709 29.700 0.015 0.000 0.812 306 E HN 0.000 nan 8.360 nan 0.000 0.440