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 3l2f_1_E DATA FIRST_RESID 24 DATA SEQUENCE KFKAADNFPD LSKHNNVMAS QLTKELYEKY WDKVTPNGVT FDKCIQTGVD DATA SEQUENCE NPGNKFYGKK TGCVFGDEYS YECYKEFFDK CIEEIHHFKP SDKHPAPDLD DATA SEQUENCE HNKLVGGVFE DKYVKSCRIR CGRSVKGVCL PPAMSRAERR LVEKVVSDAL DATA SEQUENCE GGLKGDLAGK YYPLTTMNEK DQEQLIEDHF LFEKPTGALL TTSGCARDWP DATA SEQUENCE DGRGIWHNNE KNFLVWINEE DHIRVISMQK GGDLKAVFSR FARGLLEVER DATA SEQUENCE LMKECGHGLM HNDRLGYICT CPTNMGTVVR ASVHLRLAFL EKHPRFDEML DATA SEQUENCE GKLRLGKRGT GGESSLATDS TYDISNWARL GKSERELVQV LVDGVNLLIA DATA SEQUENCE CDKKLEAGQS IDDMIPK 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.439 176.600 -0.269 0.000 0.988 24 K CA 0.000 56.154 56.287 -0.222 0.000 0.838 24 K CB 0.000 32.253 32.500 -0.411 0.000 1.064 25 F N 3.496 123.525 119.950 0.131 0.000 2.436 25 F HA 0.503 5.030 4.527 -0.000 0.000 0.340 25 F C 0.477 176.364 175.800 0.145 0.000 1.113 25 F CA -0.711 57.365 58.000 0.126 0.000 1.022 25 F CB 1.583 40.679 39.000 0.160 0.000 1.128 25 F HN -0.166 nan 8.300 nan 0.000 0.466 26 K N 1.157 121.690 120.400 0.220 0.000 2.127 26 K HA 0.569 4.889 4.320 -0.000 0.000 0.240 26 K C 0.934 177.348 176.600 -0.309 0.000 1.024 26 K CA -0.202 56.110 56.287 0.042 0.000 0.918 26 K CB 0.797 33.300 32.500 0.003 0.000 1.108 26 K HN 0.684 nan 8.250 nan 0.000 0.485 27 A N 0.929 123.381 122.820 -0.614 0.000 1.902 27 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 27 A C 2.145 179.514 177.584 -0.358 0.000 1.181 27 A CA 2.088 53.503 52.037 -1.037 0.000 0.623 27 A CB -0.907 17.510 19.000 -0.971 0.000 0.818 27 A HN 0.771 nan 8.150 nan 0.000 0.443 28 A N 0.074 122.769 122.820 -0.207 0.000 2.070 28 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 28 A C 1.481 179.033 177.584 -0.055 0.000 1.159 28 A CA 1.740 53.713 52.037 -0.106 0.000 0.656 28 A CB -0.469 18.467 19.000 -0.107 0.000 0.800 28 A HN 0.479 nan 8.150 nan 0.000 0.453 29 D N -0.889 119.469 120.400 -0.070 0.000 2.347 29 D HA -0.043 4.597 4.640 -0.000 0.000 0.215 29 D C 1.248 177.482 176.300 -0.110 0.000 0.976 29 D CA 0.897 54.873 54.000 -0.040 0.000 0.884 29 D CB -0.149 40.696 40.800 0.074 0.000 0.915 29 D HN 0.477 nan 8.370 nan 0.000 0.526 30 N N -0.905 117.719 118.700 -0.127 0.000 2.273 30 N HA 0.028 4.768 4.740 -0.000 0.000 0.192 30 N C -0.242 175.211 175.510 -0.094 0.000 1.132 30 N CA -0.386 52.613 53.050 -0.086 0.000 0.887 30 N CB 0.273 38.729 38.487 -0.052 0.000 1.048 30 N HN -0.084 nan 8.380 nan 0.000 0.490 31 F N 3.825 123.600 119.950 -0.291 0.000 2.623 31 F HA 0.099 4.626 4.527 -0.000 0.000 0.386 31 F C -1.700 173.867 175.800 -0.387 0.000 1.068 31 F CA -1.705 55.985 58.000 -0.517 0.000 1.265 31 F CB 0.235 39.036 39.000 -0.332 0.000 1.026 31 F HN 0.105 nan 8.300 nan 0.000 0.568 32 P HA 0.061 nan 4.420 nan 0.000 0.275 32 P C -1.307 175.600 177.300 -0.655 0.000 1.228 32 P CA -0.334 62.322 63.100 -0.741 0.000 0.786 32 P CB 0.863 32.116 31.700 -0.745 0.000 0.927 33 D N 2.164 122.355 120.400 -0.349 0.000 2.396 33 D HA 0.195 4.835 4.640 -0.000 0.000 0.225 33 D C -0.073 176.077 176.300 -0.251 0.000 1.121 33 D CA -0.256 53.617 54.000 -0.212 0.000 0.853 33 D CB -0.232 40.516 40.800 -0.086 0.000 1.043 33 D HN 0.194 nan 8.370 nan 0.000 0.500 34 L N 2.974 124.006 121.223 -0.318 0.000 3.141 34 L HA 0.194 4.534 4.340 -0.000 0.000 0.267 34 L C 1.773 178.632 176.870 -0.019 0.000 1.281 34 L CA -0.302 54.247 54.840 -0.486 0.000 1.037 34 L CB 0.272 41.906 42.059 -0.709 0.000 1.407 34 L HN 0.207 nan 8.230 nan 0.000 0.566 35 S N 0.721 116.450 115.700 0.047 0.000 2.374 35 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 35 S C 1.326 175.991 174.600 0.108 0.000 1.037 35 S CA 1.567 59.809 58.200 0.070 0.000 1.024 35 S CB -0.135 63.093 63.200 0.046 0.000 0.861 35 S HN 0.516 nan 8.310 nan 0.000 0.456 36 K N 0.941 121.446 120.400 0.176 0.000 2.681 36 K HA 0.264 4.584 4.320 -0.000 0.000 0.211 36 K C -0.929 175.685 176.600 0.023 0.000 1.075 36 K CA -0.112 56.218 56.287 0.071 0.000 1.141 36 K CB 0.316 32.811 32.500 -0.008 0.000 0.896 36 K HN 0.320 nan 8.250 nan 0.000 0.470 37 H N 0.570 119.628 119.070 -0.020 0.000 2.469 37 H HA 0.256 4.812 4.556 -0.000 0.000 0.342 37 H C -0.822 174.505 175.328 -0.002 0.000 1.115 37 H CA -0.857 55.180 56.048 -0.018 0.000 1.204 37 H CB 1.314 31.059 29.762 -0.027 0.000 1.492 37 H HN -0.009 nan 8.280 nan 0.000 0.499 38 N N 2.356 121.108 118.700 0.088 0.000 2.804 38 N HA 0.152 4.892 4.740 -0.000 0.000 0.251 38 N C -1.465 174.093 175.510 0.080 0.000 1.250 38 N CA -0.602 52.492 53.050 0.073 0.000 0.820 38 N CB 0.055 38.566 38.487 0.040 0.000 1.156 38 N HN 0.789 nan 8.380 nan 0.000 0.512 39 N N -1.012 117.749 118.700 0.102 0.000 3.278 39 N HA 0.313 5.053 4.740 -0.000 0.000 0.307 39 N C -0.023 175.546 175.510 0.098 0.000 1.551 39 N CA -0.840 52.270 53.050 0.100 0.000 0.794 39 N CB 0.514 39.061 38.487 0.100 0.000 1.770 39 N HN -0.159 nan 8.380 nan 0.000 0.612 40 V N -0.501 119.473 119.914 0.100 0.000 2.649 40 V HA -0.045 4.075 4.120 -0.000 0.000 0.248 40 V C 2.196 178.337 176.094 0.079 0.000 1.054 40 V CA 1.083 63.436 62.300 0.088 0.000 1.073 40 V CB -0.746 31.131 31.823 0.089 0.000 0.699 40 V HN 0.722 nan 8.190 nan 0.000 0.463 41 M N 1.311 120.986 119.600 0.124 0.000 2.117 41 M HA -0.118 4.362 4.480 -0.000 0.000 0.262 41 M C 2.117 178.520 176.300 0.172 0.000 1.065 41 M CA 2.515 57.949 55.300 0.224 0.000 1.114 41 M CB -0.656 32.088 32.600 0.241 0.000 1.361 41 M HN 0.329 nan 8.290 nan 0.000 0.408 42 A N -0.567 122.310 122.820 0.094 0.000 1.930 42 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 42 A C 2.230 179.857 177.584 0.071 0.000 1.175 42 A CA 1.998 54.061 52.037 0.044 0.000 0.627 42 A CB -0.847 18.181 19.000 0.046 0.000 0.815 42 A HN 0.615 nan 8.150 nan 0.000 0.443 43 S N -0.310 115.438 115.700 0.079 0.000 2.402 43 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 43 S C 1.902 176.550 174.600 0.081 0.000 1.021 43 S CA 1.317 59.561 58.200 0.074 0.000 0.974 43 S CB -0.116 63.124 63.200 0.066 0.000 0.800 43 S HN 0.641 nan 8.310 nan 0.000 0.484 44 Q N -0.072 119.778 119.800 0.083 0.000 2.378 44 Q HA 0.292 4.632 4.340 -0.000 0.000 0.216 44 Q C 0.271 176.382 176.000 0.184 0.000 0.892 44 Q CA -0.104 55.739 55.803 0.067 0.000 0.931 44 Q CB -0.342 28.348 28.738 -0.080 0.000 1.086 44 Q HN 0.376 nan 8.270 nan 0.000 0.528 45 L N 3.204 124.605 121.223 0.296 0.000 2.462 45 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 45 L C 0.176 177.245 176.870 0.332 0.000 1.166 45 L CA 0.496 55.590 54.840 0.423 0.000 0.880 45 L CB 0.630 42.905 42.059 0.359 0.000 1.142 45 L HN 0.118 nan 8.230 nan 0.000 0.473 46 T N 0.814 115.566 114.554 0.330 0.000 2.949 46 T HA 0.402 4.752 4.350 -0.000 0.000 0.287 46 T C 0.912 175.720 174.700 0.179 0.000 1.034 46 T CA -0.750 61.477 62.100 0.212 0.000 1.018 46 T CB 1.224 70.159 68.868 0.111 0.000 1.135 46 T HN 0.624 nan 8.240 nan 0.000 0.532 47 K N -0.065 120.238 120.400 -0.162 0.000 2.211 47 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 47 K C 2.154 178.662 176.600 -0.155 0.000 1.050 47 K CA 1.079 57.076 56.287 -0.484 0.000 0.945 47 K CB 0.002 32.062 32.500 -0.733 0.000 0.732 47 K HN 0.768 nan 8.250 nan 0.000 0.451 48 E N 1.070 121.221 120.200 -0.081 0.000 2.046 48 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 48 E C 1.898 178.454 176.600 -0.072 0.000 0.982 48 E CA 0.778 57.136 56.400 -0.070 0.000 0.800 48 E CB 0.082 29.749 29.700 -0.056 0.000 0.756 48 E HN 0.239 nan 8.360 nan 0.000 0.449 49 L N 0.146 121.369 121.223 0.001 0.000 2.201 49 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 49 L C 2.375 179.174 176.870 -0.119 0.000 1.105 49 L CA 0.789 55.596 54.840 -0.055 0.000 0.775 49 L CB -0.302 41.875 42.059 0.196 0.000 0.913 49 L HN 0.262 nan 8.230 nan 0.000 0.440 50 Y N 0.425 120.698 120.300 -0.045 0.000 2.269 50 Y HA -0.170 4.380 4.550 -0.000 0.000 0.294 50 Y C 2.610 178.466 175.900 -0.073 0.000 1.120 50 Y CA 1.296 59.387 58.100 -0.016 0.000 1.159 50 Y CB 0.093 38.735 38.460 0.304 0.000 1.024 50 Y HN 0.097 nan 8.280 nan 0.000 0.532 51 E N 0.630 120.816 120.200 -0.024 0.000 2.070 51 E HA -0.324 4.026 4.350 -0.000 0.000 0.197 51 E C 2.184 178.730 176.600 -0.090 0.000 1.004 51 E CA 1.796 58.132 56.400 -0.107 0.000 0.805 51 E CB -0.131 29.510 29.700 -0.098 0.000 0.744 51 E HN 0.461 nan 8.360 nan 0.000 0.451 52 K N -0.520 119.745 120.400 -0.226 0.000 2.002 52 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 52 K C 1.878 178.300 176.600 -0.296 0.000 1.048 52 K CA 1.608 57.693 56.287 -0.337 0.000 0.930 52 K CB -0.181 31.931 32.500 -0.645 0.000 0.714 52 K HN 0.227 nan 8.250 nan 0.000 0.438 53 Y N -0.489 119.594 120.300 -0.363 0.000 2.510 53 Y HA -0.066 4.484 4.550 -0.000 0.000 0.273 53 Y C 2.009 177.627 175.900 -0.470 0.000 1.119 53 Y CA -0.259 57.528 58.100 -0.521 0.000 1.286 53 Y CB 0.117 37.859 38.460 -1.197 0.000 1.061 53 Y HN 0.380 nan 8.280 nan 0.000 0.542 54 W N 2.444 123.400 121.300 -0.573 0.000 2.342 54 W HA -0.196 4.464 4.660 -0.000 0.000 0.297 54 W C 0.453 176.866 176.519 -0.176 0.000 1.213 54 W CA 1.749 58.794 57.345 -0.499 0.000 1.251 54 W CB -0.818 28.117 29.460 -0.875 0.000 1.136 54 W HN 0.303 nan 8.180 nan 0.000 0.526 55 D N 0.250 120.222 120.400 -0.714 0.000 2.358 55 D HA 0.084 4.724 4.640 -0.000 0.000 0.224 55 D C -0.041 176.110 176.300 -0.248 0.000 1.123 55 D CA -0.005 53.565 54.000 -0.716 0.000 0.833 55 D CB -0.534 39.829 40.800 -0.729 0.000 0.946 55 D HN 0.093 nan 8.370 nan 0.000 0.505 56 K N 1.160 121.522 120.400 -0.063 0.000 2.334 56 K HA 0.366 4.686 4.320 -0.000 0.000 0.265 56 K C -1.011 175.698 176.600 0.182 0.000 1.039 56 K CA -0.628 55.711 56.287 0.087 0.000 0.920 56 K CB 1.237 33.870 32.500 0.223 0.000 1.160 56 K HN -0.147 nan 8.250 nan 0.000 0.451 57 V N 2.824 122.786 119.914 0.081 0.000 2.743 57 V HA 0.208 4.327 4.120 -0.000 0.000 0.301 57 V C 0.709 176.835 176.094 0.053 0.000 1.057 57 V CA -0.701 61.660 62.300 0.102 0.000 1.006 57 V CB 1.528 33.371 31.823 0.034 0.000 1.024 57 V HN 0.924 nan 8.190 nan 0.000 0.473 58 T N 1.361 115.957 114.554 0.070 0.000 2.882 58 T HA 0.278 4.628 4.350 -0.000 0.000 0.287 58 T C -1.602 173.061 174.700 -0.062 0.000 1.014 58 T CA -1.584 60.508 62.100 -0.013 0.000 1.049 58 T CB 1.209 70.129 68.868 0.087 0.000 1.001 58 T HN 0.462 nan 8.240 nan 0.000 0.525 59 P HA -0.180 nan 4.420 nan 0.000 0.220 59 P C 1.178 178.423 177.300 -0.092 0.000 1.155 59 P CA 1.383 64.326 63.100 -0.261 0.000 0.880 59 P CB -0.017 31.273 31.700 -0.684 0.000 0.790 60 N N -2.691 116.017 118.700 0.014 0.000 2.373 60 N HA 0.066 4.806 4.740 -0.000 0.000 0.181 60 N C 1.361 176.911 175.510 0.067 0.000 1.082 60 N CA 1.357 54.454 53.050 0.077 0.000 0.885 60 N CB 0.377 38.959 38.487 0.158 0.000 0.977 60 N HN 0.246 nan 8.380 nan 0.000 0.462 61 G N -0.000 108.839 108.800 0.064 0.000 2.227 61 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.168 61 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.168 61 G C -0.190 174.765 174.900 0.092 0.000 1.006 61 G CA -0.343 44.794 45.100 0.063 0.000 0.684 61 G HN 0.108 nan 8.290 nan 0.000 0.489 62 V N 2.701 122.695 119.914 0.133 0.000 2.555 62 V HA 0.560 4.680 4.120 -0.000 0.000 0.286 62 V C 1.196 177.422 176.094 0.222 0.000 1.044 62 V CA 0.708 63.114 62.300 0.176 0.000 1.026 62 V CB 1.035 32.995 31.823 0.229 0.000 0.981 62 V HN 0.709 nan 8.190 nan 0.000 0.480 63 T N 1.535 116.194 114.554 0.174 0.000 2.948 63 T HA 0.416 4.766 4.350 -0.000 0.000 0.285 63 T C 0.702 175.458 174.700 0.093 0.000 1.019 63 T CA -0.452 61.744 62.100 0.159 0.000 1.013 63 T CB 1.116 70.025 68.868 0.068 0.000 1.117 63 T HN 0.315 nan 8.240 nan 0.000 0.533 64 F N 0.954 120.750 119.950 -0.257 0.000 2.134 64 F HA -0.043 4.484 4.527 -0.000 0.000 0.299 64 F C 1.967 177.590 175.800 -0.295 0.000 1.097 64 F CA 1.677 59.291 58.000 -0.643 0.000 1.264 64 F CB -0.489 38.096 39.000 -0.693 0.000 1.001 64 F HN 0.651 nan 8.300 nan 0.000 0.479 65 D N 0.409 120.766 120.400 -0.072 0.000 2.087 65 D HA -0.206 4.434 4.640 -0.000 0.000 0.192 65 D C 2.272 178.496 176.300 -0.128 0.000 0.993 65 D CA 1.158 55.121 54.000 -0.061 0.000 0.828 65 D CB -0.338 40.515 40.800 0.088 0.000 0.968 65 D HN 0.068 nan 8.370 nan 0.000 0.448 66 K N 0.794 121.162 120.400 -0.052 0.000 2.163 66 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 66 K C 2.155 178.722 176.600 -0.054 0.000 1.048 66 K CA 0.774 57.050 56.287 -0.019 0.000 0.928 66 K CB -0.847 31.679 32.500 0.043 0.000 0.716 66 K HN 0.255 nan 8.250 nan 0.000 0.459 67 C N -0.101 119.118 119.300 -0.136 0.000 2.467 67 C HA 0.053 4.513 4.460 -0.000 0.000 0.279 67 C C 2.416 177.269 174.990 -0.229 0.000 1.347 67 C CA 0.360 59.302 59.018 -0.127 0.000 1.748 67 C CB -0.659 27.026 27.740 -0.092 0.000 1.977 67 C HN 0.587 nan 8.230 nan 0.000 0.501 68 I N -1.341 118.997 120.570 -0.387 0.000 3.941 68 I HA 0.095 4.265 4.170 -0.000 0.000 0.321 68 I C 2.290 178.296 176.117 -0.185 0.000 1.284 68 I CA 0.558 61.642 61.300 -0.359 0.000 1.226 68 I CB -0.679 36.958 38.000 -0.605 0.000 1.045 68 I HN 0.079 nan 8.210 nan 0.000 0.420 69 Q N 1.849 121.565 119.800 -0.140 0.000 2.082 69 Q HA -0.263 4.077 4.340 -0.000 0.000 0.211 69 Q C 2.342 178.315 176.000 -0.044 0.000 1.002 69 Q CA 3.201 58.958 55.803 -0.077 0.000 0.868 69 Q CB -0.800 27.910 28.738 -0.045 0.000 0.931 69 Q HN 0.529 nan 8.270 nan 0.000 0.414 70 T N -1.598 112.937 114.554 -0.031 0.000 2.849 70 T HA -0.094 4.256 4.350 -0.000 0.000 0.270 70 T C 1.332 176.038 174.700 0.010 0.000 1.066 70 T CA 1.374 63.470 62.100 -0.007 0.000 1.130 70 T CB -0.495 68.372 68.868 -0.001 0.000 0.864 70 T HN 0.534 nan 8.240 nan 0.000 0.481 71 G N -0.318 108.489 108.800 0.011 0.000 2.880 71 G HA2 0.089 4.049 3.960 -0.000 0.000 0.209 71 G HA3 0.089 4.049 3.960 -0.000 0.000 0.209 71 G C 1.435 176.400 174.900 0.108 0.000 1.157 71 G CA 0.433 45.566 45.100 0.055 0.000 0.779 71 G HN 0.500 nan 8.290 nan 0.000 0.539 72 V N 0.758 120.697 119.914 0.042 0.000 2.878 72 V HA -0.004 4.116 4.120 -0.000 0.000 0.250 72 V C 1.848 178.038 176.094 0.160 0.000 1.075 72 V CA 1.313 63.670 62.300 0.096 0.000 1.096 72 V CB 0.093 31.879 31.823 -0.061 0.000 0.724 72 V HN 0.160 nan 8.190 nan 0.000 0.467 73 D N 0.410 120.841 120.400 0.052 0.000 2.355 73 D HA 0.031 4.671 4.640 -0.000 0.000 0.218 73 D C 0.341 176.628 176.300 -0.022 0.000 1.004 73 D CA 0.515 54.522 54.000 0.010 0.000 0.880 73 D CB -0.049 40.749 40.800 -0.005 0.000 0.911 73 D HN 0.369 nan 8.370 nan 0.000 0.528 74 N N 0.755 119.445 118.700 -0.016 0.000 2.727 74 N HA 0.128 4.868 4.740 -0.000 0.000 0.252 74 N C -2.179 173.263 175.510 -0.113 0.000 1.283 74 N CA -0.945 52.068 53.050 -0.061 0.000 0.782 74 N CB 2.009 40.484 38.487 -0.021 0.000 1.199 74 N HN -0.009 nan 8.380 nan 0.000 0.520 75 P HA 0.085 nan 4.420 nan 0.000 0.242 75 P C 0.391 177.566 177.300 -0.207 0.000 1.197 75 P CA 0.534 63.319 63.100 -0.525 0.000 0.765 75 P CB 0.656 31.789 31.700 -0.945 0.000 0.936 76 G N -0.278 108.439 108.800 -0.138 0.000 2.649 76 G HA2 0.413 4.373 3.960 -0.000 0.000 0.290 76 G HA3 0.413 4.373 3.960 -0.000 0.000 0.290 76 G C -2.104 172.750 174.900 -0.077 0.000 1.426 76 G CA -0.449 44.597 45.100 -0.089 0.000 0.794 76 G HN -0.005 nan 8.290 nan 0.000 0.483 77 N N -0.673 117.986 118.700 -0.069 0.000 2.461 77 N HA 0.303 5.043 4.740 -0.000 0.000 0.284 77 N C 0.837 176.248 175.510 -0.164 0.000 1.049 77 N CA -0.682 52.320 53.050 -0.080 0.000 0.889 77 N CB 2.149 40.640 38.487 0.007 0.000 1.365 77 N HN 0.425 nan 8.380 nan 0.000 0.499 78 K N 1.622 121.812 120.400 -0.350 0.000 2.057 78 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 78 K C 0.200 176.483 176.600 -0.528 0.000 1.049 78 K CA 1.399 57.351 56.287 -0.559 0.000 0.931 78 K CB -0.060 31.848 32.500 -0.987 0.000 0.714 78 K HN 0.383 nan 8.250 nan 0.000 0.440 79 F N -0.534 119.348 119.950 -0.113 0.000 2.261 79 F HA 0.197 4.724 4.527 -0.000 0.000 0.228 79 F C 1.029 176.738 175.800 -0.151 0.000 0.816 79 F CA -0.866 56.986 58.000 -0.247 0.000 1.114 79 F CB -0.657 38.199 39.000 -0.240 0.000 2.090 79 F HN -0.166 nan 8.300 nan 0.000 0.634 80 Y N -0.479 119.998 120.300 0.295 0.000 2.354 80 Y HA 0.487 5.037 4.550 -0.000 0.000 0.322 80 Y C 0.781 176.778 175.900 0.162 0.000 1.253 80 Y CA -0.528 57.683 58.100 0.185 0.000 1.272 80 Y CB 0.384 38.950 38.460 0.178 0.000 1.255 80 Y HN 0.714 nan 8.280 nan 0.000 0.500 81 G N 1.727 110.701 108.800 0.289 0.000 2.819 81 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.682 81 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.682 81 G C -1.085 173.930 174.900 0.192 0.000 1.481 81 G CA -0.660 44.574 45.100 0.224 0.000 0.904 81 G HN 0.792 nan 8.290 nan 0.000 0.563 82 K N 0.687 121.201 120.400 0.191 0.000 2.205 82 K HA 0.488 4.808 4.320 -0.000 0.000 0.279 82 K C 0.206 176.933 176.600 0.212 0.000 1.027 82 K CA -0.798 55.589 56.287 0.167 0.000 0.932 82 K CB 0.463 33.040 32.500 0.129 0.000 1.032 82 K HN 0.314 nan 8.250 nan 0.000 0.466 83 K N 2.171 122.656 120.400 0.142 0.000 2.118 83 K HA 0.147 4.467 4.320 -0.000 0.000 0.264 83 K C 0.805 177.466 176.600 0.102 0.000 1.000 83 K CA -0.356 55.999 56.287 0.114 0.000 0.929 83 K CB 1.478 34.026 32.500 0.082 0.000 1.021 83 K HN 0.694 nan 8.250 nan 0.000 0.463 84 T N -0.070 114.525 114.554 0.069 0.000 2.809 84 T HA -0.005 4.345 4.350 -0.000 0.000 0.260 84 T C 0.976 175.720 174.700 0.073 0.000 1.039 84 T CA 1.196 63.331 62.100 0.060 0.000 1.141 84 T CB -0.289 68.587 68.868 0.014 0.000 0.869 84 T HN 0.832 nan 8.240 nan 0.000 0.437 85 G N 1.363 110.197 108.800 0.057 0.000 2.176 85 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.252 85 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.252 85 G C 0.297 175.230 174.900 0.055 0.000 1.024 85 G CA 0.210 45.345 45.100 0.057 0.000 0.755 85 G HN 1.216 nan 8.290 nan 0.000 0.507 86 C N -2.291 117.044 119.300 0.057 0.000 3.307 86 C HA 0.928 5.388 4.460 -0.000 0.000 0.333 86 C C -0.032 174.970 174.990 0.019 0.000 1.291 86 C CA -0.237 58.816 59.018 0.058 0.000 1.273 86 C CB 1.665 29.513 27.740 0.179 0.000 1.580 86 C HN 1.984 nan 8.230 nan 0.000 0.481 87 V N -1.243 118.667 119.914 -0.007 0.000 3.182 87 V HA 0.830 4.950 4.120 -0.000 0.000 0.308 87 V C -1.090 174.915 176.094 -0.148 0.000 1.240 87 V CA -0.994 61.222 62.300 -0.141 0.000 1.063 87 V CB 1.838 33.638 31.823 -0.039 0.000 1.076 87 V HN 0.951 nan 8.190 nan 0.000 0.446 88 F N 0.759 120.754 119.950 0.075 0.000 2.408 88 F HA 0.735 5.262 4.527 -0.000 0.000 0.344 88 F C 1.459 177.301 175.800 0.070 0.000 1.112 88 F CA 0.231 58.270 58.000 0.065 0.000 1.096 88 F CB 2.114 41.065 39.000 -0.082 0.000 1.129 88 F HN 0.765 nan 8.300 nan 0.000 0.486 89 G N 0.851 109.830 108.800 0.298 0.000 2.545 89 G HA2 0.078 4.038 3.960 -0.000 0.000 0.212 89 G HA3 0.078 4.038 3.960 -0.000 0.000 0.212 89 G C -0.230 174.768 174.900 0.162 0.000 1.144 89 G CA 0.392 45.608 45.100 0.193 0.000 0.813 89 G HN 0.658 nan 8.290 nan 0.000 0.531 90 D N -1.789 118.716 120.400 0.176 0.000 2.958 90 D HA 0.169 4.809 4.640 -0.000 0.000 0.306 90 D C 0.969 177.269 176.300 0.000 0.000 1.226 90 D CA -0.265 53.795 54.000 0.099 0.000 1.032 90 D CB 0.016 40.904 40.800 0.148 0.000 1.400 90 D HN 0.085 nan 8.370 nan 0.000 0.587 91 E N -0.995 119.105 120.200 -0.166 0.000 2.447 91 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 91 E C 0.537 176.930 176.600 -0.345 0.000 1.028 91 E CA 0.195 56.409 56.400 -0.311 0.000 0.876 91 E CB -0.299 29.178 29.700 -0.372 0.000 0.885 91 E HN 0.533 nan 8.360 nan 0.000 0.500 92 Y N 0.847 121.135 120.300 -0.021 0.000 2.546 92 Y HA 0.140 4.690 4.550 -0.000 0.000 0.287 92 Y C 2.397 178.258 175.900 -0.065 0.000 1.158 92 Y CA 0.396 58.470 58.100 -0.044 0.000 1.307 92 Y CB 0.412 38.847 38.460 -0.042 0.000 1.036 92 Y HN 0.049 nan 8.280 nan 0.000 0.532 93 S N -0.214 115.566 115.700 0.132 0.000 2.355 93 S HA -0.250 4.220 4.470 -0.000 0.000 0.222 93 S C 1.804 176.602 174.600 0.329 0.000 1.031 93 S CA 1.349 59.708 58.200 0.266 0.000 0.993 93 S CB -0.659 62.886 63.200 0.574 0.000 0.859 93 S HN 0.674 nan 8.310 nan 0.000 0.453 94 Y N 2.168 122.444 120.300 -0.041 0.000 2.193 94 Y HA -0.225 4.325 4.550 -0.000 0.000 0.285 94 Y C 2.133 178.159 175.900 0.210 0.000 1.166 94 Y CA 1.861 59.938 58.100 -0.037 0.000 1.181 94 Y CB -0.100 38.020 38.460 -0.566 0.000 0.976 94 Y HN 0.286 nan 8.280 nan 0.000 0.520 95 E N -1.219 118.842 120.200 -0.232 0.000 2.166 95 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 95 E C 2.212 178.664 176.600 -0.246 0.000 0.967 95 E CA 0.797 57.007 56.400 -0.318 0.000 0.840 95 E CB -0.282 29.356 29.700 -0.104 0.000 0.795 95 E HN 0.479 nan 8.360 nan 0.000 0.470 96 C N 0.362 119.460 119.300 -0.336 0.000 2.410 96 C HA -0.137 4.323 4.460 -0.000 0.000 0.281 96 C C 1.566 176.120 174.990 -0.726 0.000 1.318 96 C CA 0.778 59.453 59.018 -0.572 0.000 1.776 96 C CB -1.019 26.138 27.740 -0.972 0.000 1.942 96 C HN 0.411 nan 8.230 nan 0.000 0.508 97 Y N -0.663 119.466 120.300 -0.286 0.000 2.698 97 Y HA 0.190 4.740 4.550 -0.000 0.000 0.261 97 Y C 1.736 177.507 175.900 -0.216 0.000 1.104 97 Y CA -0.514 57.115 58.100 -0.784 0.000 1.145 97 Y CB -0.293 37.927 38.460 -0.399 0.000 1.191 97 Y HN 0.145 nan 8.280 nan 0.000 0.564 98 K N 1.690 122.070 120.400 -0.034 0.000 2.000 98 K HA -0.316 4.004 4.320 -0.000 0.000 0.218 98 K C 1.891 178.643 176.600 0.254 0.000 1.053 98 K CA 2.324 58.599 56.287 -0.020 0.000 0.946 98 K CB -0.054 32.363 32.500 -0.138 0.000 0.723 98 K HN 0.490 nan 8.250 nan 0.000 0.446 99 E N -0.633 119.786 120.200 0.365 0.000 2.147 99 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 99 E C 1.874 178.718 176.600 0.407 0.000 1.005 99 E CA 1.658 58.282 56.400 0.374 0.000 0.810 99 E CB -0.201 29.711 29.700 0.353 0.000 0.736 99 E HN 0.399 nan 8.360 nan 0.000 0.460 100 F N -0.080 120.090 119.950 0.367 0.000 2.060 100 F HA -0.157 4.370 4.527 -0.000 0.000 0.295 100 F C 1.793 177.723 175.800 0.217 0.000 1.120 100 F CA 1.369 59.518 58.000 0.247 0.000 1.205 100 F CB -0.476 38.651 39.000 0.212 0.000 0.986 100 F HN -0.029 nan 8.300 nan 0.000 0.470 101 F N 1.366 121.542 119.950 0.376 0.000 2.216 101 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 101 F C 2.253 178.198 175.800 0.241 0.000 1.085 101 F CA 1.579 59.752 58.000 0.289 0.000 1.326 101 F CB -1.151 38.230 39.000 0.634 0.000 1.027 101 F HN 0.040 nan 8.300 nan 0.000 0.497 102 D N 0.247 120.917 120.400 0.451 0.000 2.117 102 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 102 D C 2.146 178.595 176.300 0.248 0.000 0.987 102 D CA 1.155 55.381 54.000 0.376 0.000 0.829 102 D CB -0.282 40.708 40.800 0.317 0.000 0.961 102 D HN 0.277 nan 8.370 nan 0.000 0.460 103 K N 0.156 120.640 120.400 0.140 0.000 2.032 103 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 103 K C 2.401 179.038 176.600 0.061 0.000 1.048 103 K CA 1.138 57.468 56.287 0.071 0.000 0.927 103 K CB -0.631 31.866 32.500 -0.005 0.000 0.712 103 K HN 0.210 nan 8.250 nan 0.000 0.441 104 C N 1.328 120.622 119.300 -0.010 0.000 2.446 104 C HA -0.002 4.458 4.460 -0.000 0.000 0.277 104 C C 2.711 177.801 174.990 0.167 0.000 1.275 104 C CA 0.198 59.230 59.018 0.022 0.000 1.727 104 C CB -0.725 26.992 27.740 -0.038 0.000 2.010 104 C HN 0.380 nan 8.230 nan 0.000 0.486 105 I N 0.785 121.515 120.570 0.267 0.000 2.286 105 I HA -0.213 3.958 4.170 -0.000 0.000 0.248 105 I C 2.696 179.064 176.117 0.419 0.000 1.115 105 I CA 1.622 63.146 61.300 0.374 0.000 1.392 105 I CB -0.653 37.572 38.000 0.374 0.000 1.065 105 I HN 0.494 nan 8.210 nan 0.000 0.418 106 E N 1.155 121.555 120.200 0.334 0.000 2.106 106 E HA -0.282 4.068 4.350 -0.000 0.000 0.192 106 E C 2.078 178.861 176.600 0.304 0.000 0.984 106 E CA 1.188 57.779 56.400 0.318 0.000 0.806 106 E CB 0.073 29.910 29.700 0.229 0.000 0.750 106 E HN 0.495 nan 8.360 nan 0.000 0.458 107 E N 0.392 120.730 120.200 0.229 0.000 2.110 107 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 107 E C 1.943 178.668 176.600 0.208 0.000 0.988 107 E CA 1.377 57.906 56.400 0.216 0.000 0.804 107 E CB -0.068 29.720 29.700 0.146 0.000 0.745 107 E HN 0.356 nan 8.360 nan 0.000 0.458 108 I N 0.029 120.673 120.570 0.124 0.000 2.400 108 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 108 I C 1.677 177.652 176.117 -0.236 0.000 1.109 108 I CA 0.840 62.105 61.300 -0.058 0.000 1.425 108 I CB -0.109 37.656 38.000 -0.393 0.000 1.094 108 I HN 0.226 nan 8.210 nan 0.000 0.425 109 H N -0.644 118.475 119.070 0.082 0.000 2.784 109 H HA 0.216 4.772 4.556 -0.000 0.000 0.273 109 H C -0.119 175.277 175.328 0.113 0.000 1.112 109 H CA -0.208 55.865 56.048 0.042 0.000 1.162 109 H CB 0.384 30.193 29.762 0.078 0.000 1.586 109 H HN 0.315 nan 8.280 nan 0.000 0.548 110 H N -0.692 118.564 119.070 0.311 0.000 2.921 110 H HA -0.207 4.349 4.556 -0.000 0.000 0.281 110 H C -0.295 175.187 175.328 0.256 0.000 1.165 110 H CA 0.614 56.799 56.048 0.229 0.000 1.151 110 H CB -2.611 27.251 29.762 0.167 0.000 1.311 110 H HN 0.374 nan 8.280 nan 0.000 0.361 111 F N 2.022 122.132 119.950 0.267 0.000 2.411 111 F HA 0.364 4.891 4.527 -0.000 0.000 0.350 111 F C 0.580 176.477 175.800 0.161 0.000 1.114 111 F CA -0.567 57.543 58.000 0.184 0.000 1.135 111 F CB 0.579 39.660 39.000 0.134 0.000 1.120 111 F HN -0.110 nan 8.300 nan 0.000 0.495 112 K N 7.010 127.204 120.400 -0.343 0.000 2.168 112 K HA 0.333 4.653 4.320 -0.000 0.000 0.239 112 K C -1.980 174.481 176.600 -0.232 0.000 0.999 112 K CA -1.764 54.424 56.287 -0.165 0.000 0.900 112 K CB 0.839 33.267 32.500 -0.120 0.000 1.111 112 K HN 0.316 nan 8.250 nan 0.000 0.452 113 P HA -0.148 nan 4.420 nan 0.000 0.231 113 P C 0.856 178.147 177.300 -0.016 0.000 1.158 113 P CA 1.170 64.305 63.100 0.058 0.000 0.763 113 P CB 0.158 31.921 31.700 0.104 0.000 0.805 114 S N -2.479 113.155 115.700 -0.109 0.000 2.468 114 S HA 0.023 4.493 4.470 -0.000 0.000 0.226 114 S C 0.860 175.373 174.600 -0.146 0.000 1.051 114 S CA -0.205 57.941 58.200 -0.089 0.000 0.943 114 S CB -0.666 62.494 63.200 -0.067 0.000 0.810 114 S HN -0.026 nan 8.310 nan 0.000 0.509 115 D N 2.208 122.399 120.400 -0.349 0.000 2.346 115 D HA 0.276 4.916 4.640 -0.000 0.000 0.236 115 D C -0.147 176.085 176.300 -0.115 0.000 1.259 115 D CA 0.571 54.345 54.000 -0.377 0.000 0.898 115 D CB 0.415 40.700 40.800 -0.859 0.000 1.178 115 D HN 0.368 nan 8.370 nan 0.000 0.457 116 K N -0.220 120.239 120.400 0.099 0.000 2.426 116 K HA 0.204 4.524 4.320 -0.000 0.000 0.251 116 K C -1.082 175.723 176.600 0.342 0.000 0.941 116 K CA -0.739 55.698 56.287 0.250 0.000 0.808 116 K CB 1.423 33.996 32.500 0.120 0.000 1.265 116 K HN 0.384 nan 8.250 nan 0.000 0.432 117 H N 4.088 123.274 119.070 0.192 0.000 2.767 117 H HA 0.259 4.815 4.556 -0.000 0.000 0.316 117 H C -2.034 173.329 175.328 0.059 0.000 1.059 117 H CA -1.255 54.841 56.048 0.080 0.000 1.461 117 H CB 0.811 30.513 29.762 -0.100 0.000 1.475 117 H HN 0.367 nan 8.280 nan 0.000 0.531 118 P HA 0.111 nan 4.420 nan 0.000 0.270 118 P C -0.677 176.455 177.300 -0.279 0.000 1.223 118 P CA -0.502 62.432 63.100 -0.277 0.000 0.785 118 P CB 0.594 32.161 31.700 -0.222 0.000 0.923 119 A N 3.024 125.782 122.820 -0.103 0.000 2.483 119 A HA 0.299 4.619 4.320 -0.000 0.000 0.238 119 A C -1.913 175.656 177.584 -0.024 0.000 1.070 119 A CA -0.864 51.150 52.037 -0.038 0.000 0.770 119 A CB -1.615 17.381 19.000 -0.007 0.000 1.008 119 A HN 0.418 nan 8.150 nan 0.000 0.497 120 P HA 0.172 nan 4.420 nan 0.000 0.264 120 P C -0.949 176.404 177.300 0.089 0.000 1.193 120 P CA 0.457 63.616 63.100 0.099 0.000 0.763 120 P CB 0.479 32.259 31.700 0.133 0.000 0.810 121 D N 3.109 123.583 120.400 0.122 0.000 2.440 121 D HA 0.208 4.848 4.640 -0.000 0.000 0.252 121 D C -0.318 176.112 176.300 0.216 0.000 1.180 121 D CA -0.300 53.779 54.000 0.132 0.000 0.894 121 D CB 0.251 41.116 40.800 0.108 0.000 1.111 121 D HN 0.140 nan 8.370 nan 0.000 0.544 122 L N 2.417 123.741 121.223 0.167 0.000 2.872 122 L HA 0.307 4.647 4.340 -0.000 0.000 0.245 122 L C 0.332 177.193 176.870 -0.016 0.000 1.211 122 L CA -0.250 54.681 54.840 0.153 0.000 1.013 122 L CB 0.334 42.443 42.059 0.082 0.000 1.326 122 L HN 0.260 nan 8.230 nan 0.000 0.525 123 D N 0.080 120.524 120.400 0.074 0.000 2.441 123 D HA 0.040 4.680 4.640 -0.000 0.000 0.221 123 D C 1.413 177.750 176.300 0.062 0.000 1.156 123 D CA -0.222 53.798 54.000 0.032 0.000 0.896 123 D CB 0.682 41.498 40.800 0.027 0.000 1.028 123 D HN 0.412 nan 8.370 nan 0.000 0.509 124 H N 2.106 121.057 119.070 -0.198 0.000 2.421 124 H HA -0.022 4.534 4.556 -0.000 0.000 0.298 124 H C 1.142 176.526 175.328 0.093 0.000 1.087 124 H CA 0.774 56.804 56.048 -0.030 0.000 1.330 124 H CB 0.086 29.712 29.762 -0.226 0.000 1.388 124 H HN 0.201 nan 8.280 nan 0.000 0.526 125 N N 1.034 119.412 118.700 -0.536 0.000 2.348 125 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 125 N C 1.228 176.679 175.510 -0.099 0.000 1.019 125 N CA 0.989 53.843 53.050 -0.327 0.000 0.880 125 N CB -0.054 38.229 38.487 -0.340 0.000 0.965 125 N HN 0.527 nan 8.380 nan 0.000 0.437 126 K N 0.434 120.819 120.400 -0.026 0.000 2.365 126 K HA -0.015 4.305 4.320 -0.000 0.000 0.199 126 K C 0.579 177.212 176.600 0.055 0.000 1.045 126 K CA -0.131 56.170 56.287 0.025 0.000 0.962 126 K CB -0.219 32.314 32.500 0.056 0.000 0.759 126 K HN 0.112 nan 8.250 nan 0.000 0.469 127 L N 1.898 123.178 121.223 0.094 0.000 2.462 127 L HA -0.005 4.335 4.340 -0.000 0.000 0.272 127 L C -0.455 176.441 176.870 0.043 0.000 1.166 127 L CA 0.117 55.017 54.840 0.100 0.000 0.880 127 L CB 0.844 43.010 42.059 0.179 0.000 1.142 127 L HN -0.231 nan 8.230 nan 0.000 0.473 128 V N 7.132 127.062 119.914 0.026 0.000 2.353 128 V HA 0.643 4.763 4.120 -0.000 0.000 0.264 128 V C 0.998 177.080 176.094 -0.021 0.000 1.049 128 V CA 0.326 62.627 62.300 0.003 0.000 0.896 128 V CB -0.359 31.468 31.823 0.007 0.000 1.025 128 V HN 1.145 nan 8.190 nan 0.000 0.475 129 G N 4.178 112.949 108.800 -0.048 0.000 2.539 129 G HA2 0.249 4.209 3.960 -0.000 0.000 0.256 129 G HA3 0.249 4.209 3.960 -0.000 0.000 0.256 129 G C 0.729 175.524 174.900 -0.174 0.000 1.233 129 G CA -0.111 44.920 45.100 -0.115 0.000 0.936 129 G HN 2.270 nan 8.290 nan 0.000 0.571 130 G N -3.281 105.274 108.800 -0.408 0.000 2.141 130 G HA2 0.213 4.173 3.960 -0.000 0.000 0.195 130 G HA3 0.213 4.173 3.960 -0.000 0.000 0.195 130 G C -0.017 174.525 174.900 -0.597 0.000 1.012 130 G CA 0.661 45.424 45.100 -0.561 0.000 0.696 130 G HN 1.911 nan 8.290 nan 0.000 0.508 131 V N 1.210 120.740 119.914 -0.641 0.000 2.305 131 V HA 0.614 4.734 4.120 -0.000 0.000 0.275 131 V C 0.069 175.933 176.094 -0.383 0.000 1.020 131 V CA -0.858 61.219 62.300 -0.371 0.000 0.811 131 V CB 0.405 32.140 31.823 -0.146 0.000 1.031 131 V HN 0.280 nan 8.190 nan 0.000 0.439 132 F N 1.106 121.080 119.950 0.040 0.000 2.380 132 F HA 0.447 4.974 4.527 -0.000 0.000 0.321 132 F C 0.989 176.824 175.800 0.058 0.000 1.103 132 F CA -0.807 57.217 58.000 0.040 0.000 1.067 132 F CB 0.741 39.769 39.000 0.047 0.000 1.265 132 F HN 0.339 nan 8.300 nan 0.000 0.517 133 E N 0.793 121.159 120.200 0.276 0.000 2.417 133 E HA -0.053 4.297 4.350 -0.000 0.000 0.261 133 E C 0.012 176.757 176.600 0.241 0.000 1.000 133 E CA -0.126 56.405 56.400 0.220 0.000 0.919 133 E CB 0.514 30.352 29.700 0.230 0.000 0.955 133 E HN 0.539 nan 8.360 nan 0.000 0.455 134 D N 3.213 123.716 120.400 0.171 0.000 2.221 134 D HA -0.174 4.466 4.640 -0.000 0.000 0.204 134 D C 1.440 177.813 176.300 0.122 0.000 0.982 134 D CA 1.092 55.172 54.000 0.133 0.000 0.857 134 D CB 0.126 40.981 40.800 0.092 0.000 0.934 134 D HN 0.358 nan 8.370 nan 0.000 0.475 135 K N -0.920 119.570 120.400 0.149 0.000 2.147 135 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 135 K C 1.207 177.768 176.600 -0.065 0.000 1.049 135 K CA 1.113 57.429 56.287 0.049 0.000 0.936 135 K CB 0.061 32.613 32.500 0.087 0.000 0.722 135 K HN 0.223 nan 8.250 nan 0.000 0.446 136 Y N -0.944 119.392 120.300 0.060 0.000 2.500 136 Y HA 0.143 4.693 4.550 -0.000 0.000 0.284 136 Y C 0.354 176.274 175.900 0.034 0.000 1.118 136 Y CA -0.205 57.922 58.100 0.046 0.000 1.241 136 Y CB 0.755 39.239 38.460 0.040 0.000 1.171 136 Y HN -0.298 nan 8.280 nan 0.000 0.540 137 V N 2.348 122.383 119.914 0.201 0.000 2.347 137 V HA 0.208 4.328 4.120 -0.000 0.000 0.280 137 V C 0.415 176.573 176.094 0.107 0.000 1.021 137 V CA -0.786 61.587 62.300 0.122 0.000 0.847 137 V CB 1.542 33.429 31.823 0.107 0.000 0.990 137 V HN 0.133 nan 8.190 nan 0.000 0.444 138 K N 2.425 122.876 120.400 0.085 0.000 2.323 138 K HA 0.208 4.528 4.320 -0.000 0.000 0.197 138 K C 0.629 177.236 176.600 0.011 0.000 1.043 138 K CA 0.570 56.891 56.287 0.056 0.000 0.997 138 K CB 0.505 33.045 32.500 0.066 0.000 0.807 138 K HN 0.820 nan 8.250 nan 0.000 0.497 139 S N -1.253 114.437 115.700 -0.017 0.000 2.578 139 S HA 0.403 4.873 4.470 -0.000 0.000 0.272 139 S C -0.910 173.639 174.600 -0.084 0.000 1.145 139 S CA -1.142 57.003 58.200 -0.091 0.000 0.835 139 S CB 1.012 64.063 63.200 -0.248 0.000 1.104 139 S HN 0.058 nan 8.310 nan 0.000 0.458 140 C N 1.092 120.363 119.300 -0.049 0.000 2.614 140 C HA 0.960 5.420 4.460 -0.000 0.000 0.320 140 C C -0.025 174.938 174.990 -0.044 0.000 1.200 140 C CA -0.490 58.520 59.018 -0.014 0.000 1.700 140 C CB 1.681 29.462 27.740 0.068 0.000 2.275 140 C HN 1.042 nan 8.230 nan 0.000 0.492 141 R N 1.757 122.230 120.500 -0.045 0.000 2.566 141 R HA 0.713 5.053 4.340 -0.000 0.000 0.271 141 R C -2.036 174.214 176.300 -0.084 0.000 1.071 141 R CA -0.380 55.687 56.100 -0.055 0.000 0.915 141 R CB 1.028 31.272 30.300 -0.093 0.000 1.228 141 R HN 0.795 nan 8.270 nan 0.000 0.449 142 I N 4.764 125.272 120.570 -0.104 0.000 2.468 142 I HA 0.456 4.626 4.170 -0.000 0.000 0.285 142 I C -0.421 175.526 176.117 -0.283 0.000 1.039 142 I CA -0.911 60.215 61.300 -0.290 0.000 1.074 142 I CB 1.685 39.395 38.000 -0.484 0.000 1.228 142 I HN 0.501 nan 8.210 nan 0.000 0.436 143 R N 6.183 126.528 120.500 -0.258 0.000 2.803 143 R HA 0.849 5.189 4.340 -0.000 0.000 0.276 143 R C -1.151 175.128 176.300 -0.034 0.000 0.978 143 R CA -0.246 55.791 56.100 -0.104 0.000 0.939 143 R CB 2.315 32.511 30.300 -0.172 0.000 1.179 143 R HN 0.879 nan 8.270 nan 0.000 0.472 144 C N -0.392 118.995 119.300 0.145 0.000 3.307 144 C HA 0.980 5.440 4.460 -0.000 0.000 0.350 144 C C -0.190 174.819 174.990 0.031 0.000 1.549 144 C CA -0.353 58.739 59.018 0.122 0.000 1.396 144 C CB 1.329 29.247 27.740 0.297 0.000 1.970 144 C HN 0.926 nan 8.230 nan 0.000 0.441 145 G N 1.161 109.963 108.800 0.003 0.000 2.662 145 G HA2 0.734 4.694 3.960 -0.000 0.000 0.302 145 G HA3 0.734 4.694 3.960 -0.000 0.000 0.302 145 G C -1.438 173.422 174.900 -0.065 0.000 1.389 145 G CA -0.451 44.634 45.100 -0.024 0.000 0.998 145 G HN 0.811 nan 8.290 nan 0.000 0.502 146 R N 0.409 120.866 120.500 -0.071 0.000 2.854 146 R HA 0.801 5.141 4.340 -0.000 0.000 0.271 146 R C -0.729 175.571 176.300 -0.000 0.000 0.994 146 R CA -0.783 55.260 56.100 -0.096 0.000 0.945 146 R CB 2.009 32.202 30.300 -0.178 0.000 1.194 146 R HN 0.509 nan 8.270 nan 0.000 0.476 147 S N -0.054 115.671 115.700 0.043 0.000 2.568 147 S HA 0.504 4.974 4.470 -0.000 0.000 0.293 147 S C -0.583 174.127 174.600 0.183 0.000 1.089 147 S CA -0.764 57.528 58.200 0.153 0.000 0.945 147 S CB 2.373 65.605 63.200 0.054 0.000 1.077 147 S HN 0.243 nan 8.310 nan 0.000 0.485 148 V N 2.716 122.804 119.914 0.290 0.000 2.364 148 V HA 0.328 4.448 4.120 -0.000 0.000 0.272 148 V C 0.377 176.495 176.094 0.039 0.000 1.036 148 V CA -0.703 61.626 62.300 0.049 0.000 0.880 148 V CB 0.889 32.619 31.823 -0.155 0.000 0.991 148 V HN 0.801 nan 8.190 nan 0.000 0.460 149 K N 3.780 124.196 120.400 0.026 0.000 2.412 149 K HA 0.399 4.719 4.320 -0.000 0.000 0.281 149 K C 1.020 177.616 176.600 -0.007 0.000 1.027 149 K CA 0.977 57.264 56.287 0.000 0.000 0.989 149 K CB 0.293 32.796 32.500 0.005 0.000 0.935 149 K HN 1.078 nan 8.250 nan 0.000 0.475 150 G N 1.619 110.410 108.800 -0.016 0.000 2.134 150 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.209 150 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.209 150 G C -0.647 174.262 174.900 0.016 0.000 0.993 150 G CA -0.110 44.997 45.100 0.011 0.000 0.669 150 G HN 0.558 nan 8.290 nan 0.000 0.519 151 V N -0.147 119.778 119.914 0.018 0.000 2.851 151 V HA 0.456 4.576 4.120 -0.000 0.000 0.307 151 V C 0.947 177.107 176.094 0.110 0.000 1.129 151 V CA -0.800 61.519 62.300 0.033 0.000 0.932 151 V CB 1.698 33.482 31.823 -0.064 0.000 1.024 151 V HN 0.468 nan 8.190 nan 0.000 0.426 152 C N 3.852 123.225 119.300 0.121 0.000 2.727 152 C HA 0.285 4.745 4.460 -0.000 0.000 0.401 152 C C 0.837 175.954 174.990 0.212 0.000 1.294 152 C CA -0.322 58.782 59.018 0.145 0.000 2.134 152 C CB -0.497 27.318 27.740 0.126 0.000 2.724 152 C HN 0.674 nan 8.230 nan 0.000 0.677 153 L N 3.019 124.311 121.223 0.115 0.000 2.466 153 L HA 0.200 4.540 4.340 -0.000 0.000 0.257 153 L C -1.263 175.629 176.870 0.037 0.000 1.189 153 L CA -1.133 53.692 54.840 -0.024 0.000 0.813 153 L CB 0.260 42.291 42.059 -0.047 0.000 1.118 153 L HN 0.438 nan 8.230 nan 0.000 0.471 154 P HA -0.105 nan 4.420 nan 0.000 0.219 154 P C -1.628 175.712 177.300 0.067 0.000 1.146 154 P CA 1.098 64.231 63.100 0.054 0.000 0.808 154 P CB -0.582 31.132 31.700 0.023 0.000 0.779 155 P HA -0.031 nan 4.420 nan 0.000 0.225 155 P C 0.813 178.157 177.300 0.074 0.000 1.156 155 P CA 1.543 64.680 63.100 0.062 0.000 0.787 155 P CB -0.143 31.590 31.700 0.055 0.000 0.802 156 A N -0.831 122.040 122.820 0.086 0.000 2.358 156 A HA 0.280 4.600 4.320 -0.000 0.000 0.223 156 A C 1.213 178.852 177.584 0.092 0.000 1.218 156 A CA -0.228 51.864 52.037 0.092 0.000 0.942 156 A CB -0.521 18.544 19.000 0.108 0.000 1.005 156 A HN 0.184 nan 8.150 nan 0.000 0.514 157 M N 0.818 120.479 119.600 0.101 0.000 2.228 157 M HA 0.528 5.008 4.480 -0.000 0.000 0.326 157 M C 0.076 176.423 176.300 0.078 0.000 1.122 157 M CA 0.012 55.372 55.300 0.101 0.000 1.161 157 M CB 0.857 33.539 32.600 0.138 0.000 1.437 157 M HN 0.222 nan 8.290 nan 0.000 0.465 158 S N 1.718 117.455 115.700 0.061 0.000 2.713 158 S HA 0.427 4.897 4.470 -0.000 0.000 0.283 158 S C 0.730 175.352 174.600 0.036 0.000 1.161 158 S CA -0.906 57.322 58.200 0.047 0.000 0.999 158 S CB 1.697 64.920 63.200 0.038 0.000 1.039 158 S HN 0.901 nan 8.310 nan 0.000 0.548 159 R N 0.232 120.750 120.500 0.030 0.000 2.091 159 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 159 R C 2.472 178.776 176.300 0.006 0.000 1.136 159 R CA 1.518 57.630 56.100 0.020 0.000 0.959 159 R CB -0.917 29.395 30.300 0.020 0.000 0.856 159 R HN 0.833 nan 8.270 nan 0.000 0.437 160 A N 0.939 123.762 122.820 0.005 0.000 1.898 160 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 160 A C 1.854 179.427 177.584 -0.018 0.000 1.181 160 A CA 1.246 53.279 52.037 -0.006 0.000 0.620 160 A CB -0.287 18.712 19.000 -0.001 0.000 0.819 160 A HN 0.316 nan 8.150 nan 0.000 0.442 161 E N -0.776 119.419 120.200 -0.009 0.000 2.110 161 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 161 E C 2.322 178.890 176.600 -0.052 0.000 0.988 161 E CA 1.050 57.435 56.400 -0.025 0.000 0.804 161 E CB -0.133 29.571 29.700 0.006 0.000 0.745 161 E HN 0.560 nan 8.360 nan 0.000 0.458 162 R N 0.907 121.394 120.500 -0.023 0.000 2.061 162 R HA -0.081 4.259 4.340 -0.000 0.000 0.230 162 R C 2.336 178.603 176.300 -0.056 0.000 1.140 162 R CA 1.274 57.357 56.100 -0.029 0.000 0.940 162 R CB 0.008 30.312 30.300 0.006 0.000 0.839 162 R HN -0.003 nan 8.270 nan 0.000 0.429 163 R N 0.351 120.826 120.500 -0.042 0.000 2.154 163 R HA -0.198 4.142 4.340 -0.000 0.000 0.248 163 R C 2.234 178.487 176.300 -0.077 0.000 1.155 163 R CA 1.449 57.520 56.100 -0.049 0.000 0.979 163 R CB -0.508 29.772 30.300 -0.032 0.000 0.869 163 R HN 0.192 nan 8.270 nan 0.000 0.452 164 L N 0.426 121.596 121.223 -0.089 0.000 1.973 164 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 164 L C 2.076 178.840 176.870 -0.177 0.000 1.073 164 L CA 1.621 56.389 54.840 -0.120 0.000 0.746 164 L CB -0.737 41.255 42.059 -0.111 0.000 0.891 164 L HN -0.084 nan 8.230 nan 0.000 0.433 165 V N 0.240 120.030 119.914 -0.206 0.000 2.370 165 V HA -0.376 3.744 4.120 -0.000 0.000 0.252 165 V C 2.665 178.631 176.094 -0.213 0.000 1.068 165 V CA 2.170 64.312 62.300 -0.264 0.000 1.061 165 V CB -0.785 30.825 31.823 -0.355 0.000 0.656 165 V HN 0.636 nan 8.190 nan 0.000 0.455 166 E N -0.158 119.945 120.200 -0.161 0.000 2.031 166 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 166 E C 2.431 178.885 176.600 -0.244 0.000 0.994 166 E CA 1.341 57.641 56.400 -0.167 0.000 0.800 166 E CB -0.106 29.538 29.700 -0.092 0.000 0.752 166 E HN 0.439 nan 8.360 nan 0.000 0.447 167 K N 0.512 120.796 120.400 -0.192 0.000 1.985 167 K HA -0.113 4.207 4.320 -0.000 0.000 0.210 167 K C 2.195 178.678 176.600 -0.195 0.000 1.047 167 K CA 1.159 57.338 56.287 -0.180 0.000 0.932 167 K CB -0.559 31.868 32.500 -0.122 0.000 0.716 167 K HN 0.099 nan 8.250 nan 0.000 0.439 168 V N 1.088 120.867 119.914 -0.224 0.000 2.453 168 V HA -0.231 3.889 4.120 -0.000 0.000 0.252 168 V C 2.320 178.265 176.094 -0.248 0.000 1.068 168 V CA 1.544 63.667 62.300 -0.295 0.000 1.070 168 V CB -0.045 31.419 31.823 -0.598 0.000 0.664 168 V HN 0.134 nan 8.190 nan 0.000 0.461 169 V N -0.229 119.535 119.914 -0.251 0.000 2.599 169 V HA -0.092 4.028 4.120 -0.000 0.000 0.245 169 V C 2.515 178.461 176.094 -0.247 0.000 1.046 169 V CA 1.591 63.762 62.300 -0.215 0.000 1.065 169 V CB 0.124 31.833 31.823 -0.190 0.000 0.703 169 V HN 0.752 nan 8.190 nan 0.000 0.464 170 S N 0.023 115.525 115.700 -0.330 0.000 2.383 170 S HA -0.207 4.263 4.470 -0.000 0.000 0.227 170 S C 1.600 176.074 174.600 -0.209 0.000 1.026 170 S CA 1.420 59.393 58.200 -0.380 0.000 0.981 170 S CB -0.463 62.288 63.200 -0.749 0.000 0.818 170 S HN 0.541 nan 8.310 nan 0.000 0.472 171 D N 2.690 122.991 120.400 -0.164 0.000 2.117 171 D HA 0.019 4.659 4.640 -0.000 0.000 0.197 171 D C 2.336 178.593 176.300 -0.071 0.000 0.987 171 D CA 1.496 55.444 54.000 -0.087 0.000 0.829 171 D CB -0.843 39.923 40.800 -0.057 0.000 0.961 171 D HN 0.539 nan 8.370 nan 0.000 0.460 172 A N 1.043 123.816 122.820 -0.079 0.000 1.851 172 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 172 A C 2.368 179.881 177.584 -0.118 0.000 1.195 172 A CA 1.337 53.333 52.037 -0.068 0.000 0.622 172 A CB -1.096 17.876 19.000 -0.047 0.000 0.831 172 A HN 0.239 nan 8.150 nan 0.000 0.444 173 L N 0.014 121.110 121.223 -0.213 0.000 2.351 173 L HA -0.165 4.175 4.340 -0.000 0.000 0.220 173 L C 2.575 179.357 176.870 -0.145 0.000 1.127 173 L CA 0.768 55.407 54.840 -0.334 0.000 0.786 173 L CB -0.733 40.872 42.059 -0.757 0.000 0.914 173 L HN 0.508 nan 8.230 nan 0.000 0.443 174 G N -0.284 108.486 108.800 -0.051 0.000 2.516 174 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.221 174 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.221 174 G C 1.393 176.315 174.900 0.036 0.000 1.107 174 G CA 0.714 45.837 45.100 0.039 0.000 0.747 174 G HN 0.522 nan 8.290 nan 0.000 0.567 175 G N -0.335 108.463 108.800 -0.004 0.000 3.284 175 G HA2 0.377 4.337 3.960 -0.000 0.000 0.236 175 G HA3 0.377 4.337 3.960 -0.000 0.000 0.236 175 G C 0.407 175.311 174.900 0.007 0.000 1.158 175 G CA -0.574 44.525 45.100 -0.001 0.000 0.774 175 G HN 0.339 nan 8.290 nan 0.000 0.545 176 L N 1.714 122.956 121.223 0.033 0.000 2.361 176 L HA 0.319 4.659 4.340 -0.000 0.000 0.278 176 L C -0.038 176.892 176.870 0.101 0.000 1.113 176 L CA -0.242 54.635 54.840 0.061 0.000 0.849 176 L CB 0.916 43.042 42.059 0.112 0.000 1.155 176 L HN -0.029 nan 8.230 nan 0.000 0.452 177 K N 2.320 122.751 120.400 0.052 0.000 2.306 177 K HA 0.715 5.035 4.320 -0.000 0.000 0.236 177 K C 0.491 177.112 176.600 0.035 0.000 1.013 177 K CA -0.049 56.265 56.287 0.044 0.000 0.857 177 K CB 1.341 33.851 32.500 0.017 0.000 1.214 177 K HN 0.660 nan 8.250 nan 0.000 0.449 178 G N 1.861 110.679 108.800 0.030 0.000 2.574 178 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.286 178 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.286 178 G C 0.443 175.364 174.900 0.035 0.000 1.212 178 G CA 0.812 45.924 45.100 0.020 0.000 0.979 178 G HN 0.772 nan 8.290 nan 0.000 0.557 179 D N 0.876 121.287 120.400 0.018 0.000 2.378 179 D HA 0.031 4.671 4.640 -0.000 0.000 0.222 179 D C 2.304 178.643 176.300 0.066 0.000 0.980 179 D CA 1.321 55.340 54.000 0.031 0.000 0.907 179 D CB -0.183 40.624 40.800 0.012 0.000 0.899 179 D HN 0.522 nan 8.370 nan 0.000 0.527 180 L N -0.118 121.147 121.223 0.070 0.000 2.477 180 L HA 0.287 4.627 4.340 -0.000 0.000 0.220 180 L C 1.361 178.477 176.870 0.409 0.000 1.106 180 L CA -0.125 54.823 54.840 0.181 0.000 0.851 180 L CB -0.208 41.840 42.059 -0.019 0.000 0.994 180 L HN -0.053 nan 8.230 nan 0.000 0.462 181 A N 0.635 123.607 122.820 0.254 0.000 2.546 181 A HA 0.477 4.797 4.320 -0.000 0.000 0.243 181 A C 0.572 178.264 177.584 0.179 0.000 1.063 181 A CA 0.857 53.059 52.037 0.275 0.000 0.757 181 A CB -0.112 18.975 19.000 0.145 0.000 0.991 181 A HN 0.328 nan 8.150 nan 0.000 0.503 182 G N 0.969 109.874 108.800 0.174 0.000 2.846 182 G HA2 0.585 4.545 3.960 -0.000 0.000 0.299 182 G HA3 0.585 4.545 3.960 -0.000 0.000 0.299 182 G C -0.931 173.786 174.900 -0.305 0.000 1.242 182 G CA -0.268 44.619 45.100 -0.354 0.000 0.800 182 G HN 0.864 nan 8.290 nan 0.000 0.538 183 K N -1.210 118.761 120.400 -0.715 0.000 2.443 183 K HA 0.590 4.910 4.320 -0.000 0.000 0.251 183 K C -1.886 174.283 176.600 -0.718 0.000 0.972 183 K CA -0.835 55.135 56.287 -0.529 0.000 0.833 183 K CB 2.528 34.682 32.500 -0.576 0.000 1.317 183 K HN 0.477 nan 8.250 nan 0.000 0.441 184 Y N 1.700 121.751 120.300 -0.415 0.000 2.334 184 Y HA 0.358 4.908 4.550 -0.000 0.000 0.328 184 Y C -1.566 174.001 175.900 -0.555 0.000 1.130 184 Y CA -0.192 57.797 58.100 -0.185 0.000 1.163 184 Y CB 0.865 39.385 38.460 0.101 0.000 1.207 184 Y HN 0.474 nan 8.280 nan 0.000 0.471 185 Y N 6.771 126.568 120.300 -0.838 0.000 2.594 185 Y HA 0.334 4.884 4.550 -0.000 0.000 0.338 185 Y C -2.343 173.084 175.900 -0.788 0.000 1.019 185 Y CA -2.726 55.000 58.100 -0.623 0.000 1.306 185 Y CB 0.644 38.886 38.460 -0.363 0.000 1.094 185 Y HN 0.502 nan 8.280 nan 0.000 0.534 186 P HA -0.078 nan 4.420 nan 0.000 0.265 186 P C 0.699 177.919 177.300 -0.134 0.000 1.193 186 P CA -0.062 62.895 63.100 -0.238 0.000 0.765 186 P CB 1.666 33.379 31.700 0.022 0.000 0.823 187 L N 4.177 125.331 121.223 -0.115 0.000 2.156 187 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 187 L C 2.478 179.293 176.870 -0.092 0.000 1.095 187 L CA 2.481 57.246 54.840 -0.124 0.000 0.770 187 L CB -1.709 40.239 42.059 -0.184 0.000 0.914 187 L HN 0.482 nan 8.230 nan 0.000 0.439 188 T N -4.575 109.933 114.554 -0.078 0.000 2.881 188 T HA -0.139 4.211 4.350 -0.000 0.000 0.270 188 T C 1.359 176.042 174.700 -0.028 0.000 1.068 188 T CA 1.487 63.556 62.100 -0.052 0.000 1.131 188 T CB -0.857 67.989 68.868 -0.038 0.000 0.871 188 T HN 0.473 nan 8.240 nan 0.000 0.479 189 T N -1.358 113.181 114.554 -0.025 0.000 3.176 189 T HA 0.483 4.833 4.350 -0.000 0.000 0.263 189 T C 0.110 174.801 174.700 -0.015 0.000 1.021 189 T CA -0.670 61.422 62.100 -0.013 0.000 0.905 189 T CB -0.347 68.520 68.868 -0.003 0.000 1.057 189 T HN 0.438 nan 8.240 nan 0.000 0.558 190 M N 4.121 123.703 119.600 -0.030 0.000 2.149 190 M HA 0.371 4.851 4.480 -0.000 0.000 0.342 190 M C -0.523 175.757 176.300 -0.034 0.000 1.068 190 M CA -0.914 54.364 55.300 -0.038 0.000 0.991 190 M CB 1.025 33.586 32.600 -0.065 0.000 1.596 190 M HN 0.213 nan 8.290 nan 0.000 0.439 191 N N 3.428 122.111 118.700 -0.030 0.000 2.453 191 N HA -0.066 4.674 4.740 -0.000 0.000 0.253 191 N C 0.166 175.658 175.510 -0.029 0.000 1.252 191 N CA 0.063 53.098 53.050 -0.024 0.000 0.917 191 N CB 0.657 39.132 38.487 -0.021 0.000 1.117 191 N HN 0.870 nan 8.380 nan 0.000 0.442 192 E N 0.869 121.057 120.200 -0.020 0.000 2.204 192 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 192 E C 0.858 177.438 176.600 -0.033 0.000 0.990 192 E CA 1.196 57.584 56.400 -0.020 0.000 0.821 192 E CB 0.142 29.836 29.700 -0.009 0.000 0.750 192 E HN 0.611 nan 8.360 nan 0.000 0.477 193 K N 0.037 120.418 120.400 -0.032 0.000 2.228 193 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 193 K C 1.433 178.005 176.600 -0.047 0.000 1.051 193 K CA 1.122 57.388 56.287 -0.036 0.000 0.960 193 K CB 0.222 32.705 32.500 -0.030 0.000 0.743 193 K HN 0.046 nan 8.250 nan 0.000 0.458 194 D N 0.517 120.885 120.400 -0.053 0.000 2.277 194 D HA -0.116 4.524 4.640 -0.000 0.000 0.208 194 D C 1.725 177.973 176.300 -0.086 0.000 0.962 194 D CA 0.840 54.797 54.000 -0.071 0.000 0.865 194 D CB 0.201 40.953 40.800 -0.079 0.000 0.939 194 D HN 0.183 nan 8.370 nan 0.000 0.510 195 Q N 0.225 119.977 119.800 -0.081 0.000 2.096 195 Q HA -0.083 4.257 4.340 -0.000 0.000 0.197 195 Q C 1.668 177.611 176.000 -0.095 0.000 0.964 195 Q CA 0.791 56.534 55.803 -0.100 0.000 0.838 195 Q CB 0.250 28.939 28.738 -0.082 0.000 0.906 195 Q HN 0.274 nan 8.270 nan 0.000 0.444 196 E N 0.207 120.363 120.200 -0.073 0.000 2.077 196 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 196 E C 1.967 178.525 176.600 -0.070 0.000 0.989 196 E CA 1.252 57.609 56.400 -0.071 0.000 0.800 196 E CB -0.024 29.642 29.700 -0.057 0.000 0.746 196 E HN 0.204 nan 8.360 nan 0.000 0.452 197 Q N 0.894 120.659 119.800 -0.058 0.000 2.170 197 Q HA -0.097 4.243 4.340 -0.000 0.000 0.203 197 Q C 1.890 177.882 176.000 -0.014 0.000 0.976 197 Q CA 1.134 56.912 55.803 -0.041 0.000 0.858 197 Q CB -0.054 28.662 28.738 -0.036 0.000 0.907 197 Q HN 0.293 nan 8.270 nan 0.000 0.433 198 L N -0.751 120.462 121.223 -0.017 0.000 2.217 198 L HA -0.047 4.293 4.340 -0.000 0.000 0.211 198 L C 1.973 178.870 176.870 0.045 0.000 1.107 198 L CA 0.612 55.488 54.840 0.059 0.000 0.783 198 L CB -0.172 41.878 42.059 -0.015 0.000 0.919 198 L HN 0.259 nan 8.230 nan 0.000 0.442 199 I N -1.085 119.451 120.570 -0.056 0.000 2.400 199 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 199 I C 2.494 178.497 176.117 -0.190 0.000 1.109 199 I CA 0.635 61.877 61.300 -0.097 0.000 1.425 199 I CB -0.177 37.754 38.000 -0.115 0.000 1.094 199 I HN 0.156 nan 8.210 nan 0.000 0.425 200 E N 0.859 120.956 120.200 -0.172 0.000 2.130 200 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 200 E C 0.832 177.225 176.600 -0.345 0.000 0.998 200 E CA 1.325 57.588 56.400 -0.228 0.000 0.806 200 E CB -0.161 29.463 29.700 -0.125 0.000 0.738 200 E HN 0.428 nan 8.360 nan 0.000 0.459 201 D N -0.884 119.387 120.400 -0.216 0.000 2.325 201 D HA 0.004 4.644 4.640 -0.000 0.000 0.225 201 D C -0.142 175.883 176.300 -0.458 0.000 1.096 201 D CA 0.088 53.962 54.000 -0.210 0.000 0.844 201 D CB -0.033 40.808 40.800 0.069 0.000 0.925 201 D HN 0.236 nan 8.370 nan 0.000 0.513 202 H N -1.883 117.030 119.070 -0.263 0.000 3.109 202 H HA -0.209 4.347 4.556 -0.000 0.000 0.245 202 H C 0.613 175.835 175.328 -0.177 0.000 1.187 202 H CA 0.616 56.528 56.048 -0.227 0.000 1.136 202 H CB -1.788 27.807 29.762 -0.278 0.000 1.243 202 H HN 0.270 nan 8.280 nan 0.000 0.328 203 F N -0.012 120.042 119.950 0.173 0.000 2.437 203 F HA 0.196 4.723 4.527 -0.000 0.000 0.288 203 F C 1.415 177.460 175.800 0.409 0.000 1.085 203 F CA 0.221 58.347 58.000 0.211 0.000 1.430 203 F CB 0.349 39.375 39.000 0.043 0.000 1.120 203 F HN 0.037 nan 8.300 nan 0.000 0.556 204 L N -0.076 121.359 121.223 0.353 0.000 2.334 204 L HA 0.473 4.813 4.340 -0.000 0.000 0.270 204 L C -0.467 176.252 176.870 -0.251 0.000 1.018 204 L CA -1.302 53.537 54.840 -0.001 0.000 0.811 204 L CB 0.686 42.592 42.059 -0.256 0.000 1.271 204 L HN 0.028 nan 8.230 nan 0.000 0.443 205 F N 0.190 119.620 119.950 -0.867 0.000 2.471 205 F HA 0.447 4.974 4.527 -0.000 0.000 0.353 205 F C 0.638 176.245 175.800 -0.321 0.000 1.113 205 F CA -0.800 56.668 58.000 -0.887 0.000 1.262 205 F CB -0.267 37.935 39.000 -1.331 0.000 1.146 205 F HN 0.710 nan 8.300 nan 0.000 0.578 206 E N 2.510 122.676 120.200 -0.056 0.000 2.435 206 E HA 0.128 4.478 4.350 -0.000 0.000 0.256 206 E C -0.692 175.867 176.600 -0.069 0.000 1.245 206 E CA -0.854 55.505 56.400 -0.068 0.000 0.989 206 E CB 0.426 30.098 29.700 -0.047 0.000 0.983 206 E HN 0.660 nan 8.360 nan 0.000 0.480 207 K N 1.019 121.354 120.400 -0.109 0.000 2.414 207 K HA 0.071 4.391 4.320 -0.000 0.000 0.272 207 K C -1.835 174.581 176.600 -0.307 0.000 0.993 207 K CA -1.195 54.984 56.287 -0.180 0.000 0.964 207 K CB 0.203 32.617 32.500 -0.143 0.000 0.925 207 K HN 0.481 nan 8.250 nan 0.000 0.487 208 P HA -0.028 nan 4.420 nan 0.000 0.235 208 P C -0.119 176.933 177.300 -0.413 0.000 1.720 208 P CA 0.371 63.001 63.100 -0.784 0.000 1.003 208 P CB -0.348 30.390 31.700 -1.604 0.000 1.968 209 T N -3.869 110.540 114.554 -0.243 0.000 2.986 209 T HA 0.202 4.552 4.350 -0.000 0.000 0.264 209 T C 1.133 175.786 174.700 -0.078 0.000 0.964 209 T CA 0.027 62.041 62.100 -0.144 0.000 0.895 209 T CB -0.339 68.463 68.868 -0.110 0.000 1.163 209 T HN 0.205 nan 8.240 nan 0.000 0.517 210 G N 1.138 109.898 108.800 -0.068 0.000 2.287 210 G HA2 0.368 4.328 3.960 -0.000 0.000 0.235 210 G HA3 0.368 4.328 3.960 -0.000 0.000 0.235 210 G C 1.225 176.122 174.900 -0.006 0.000 1.258 210 G CA -0.030 45.063 45.100 -0.011 0.000 0.884 210 G HN 0.479 nan 8.290 nan 0.000 0.518 211 A N 2.953 125.787 122.820 0.023 0.000 1.859 211 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 211 A C 2.414 180.001 177.584 0.005 0.000 1.209 211 A CA 2.152 54.195 52.037 0.011 0.000 0.639 211 A CB -0.697 18.316 19.000 0.021 0.000 0.835 211 A HN 1.159 nan 8.150 nan 0.000 0.450 212 L N -0.972 120.261 121.223 0.017 0.000 2.012 212 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 212 L C 2.291 179.164 176.870 0.005 0.000 1.073 212 L CA 2.290 57.138 54.840 0.013 0.000 0.748 212 L CB -0.696 41.375 42.059 0.021 0.000 0.891 212 L HN 0.352 nan 8.230 nan 0.000 0.431 213 L N -0.374 120.848 121.223 -0.002 0.000 1.978 213 L HA -0.285 4.055 4.340 -0.000 0.000 0.218 213 L C 2.736 179.596 176.870 -0.016 0.000 1.075 213 L CA 2.860 57.693 54.840 -0.013 0.000 0.767 213 L CB -1.187 40.844 42.059 -0.047 0.000 0.890 213 L HN 0.710 nan 8.230 nan 0.000 0.434 214 T N -4.676 109.858 114.554 -0.034 0.000 2.737 214 T HA -0.186 4.164 4.350 -0.000 0.000 0.265 214 T C 1.804 176.499 174.700 -0.010 0.000 1.038 214 T CA 1.764 63.845 62.100 -0.031 0.000 1.144 214 T CB -1.383 67.456 68.868 -0.048 0.000 0.866 214 T HN 0.565 nan 8.240 nan 0.000 0.434 215 T N 1.034 115.583 114.554 -0.008 0.000 2.951 215 T HA -0.042 4.308 4.350 -0.000 0.000 0.268 215 T C 2.109 176.811 174.700 0.003 0.000 1.073 215 T CA 1.227 63.325 62.100 -0.003 0.000 1.134 215 T CB -0.794 68.070 68.868 -0.006 0.000 0.884 215 T HN 0.593 nan 8.240 nan 0.000 0.479 216 S N 0.401 116.106 115.700 0.008 0.000 2.631 216 S HA 0.449 4.919 4.470 -0.000 0.000 0.217 216 S C 1.788 176.404 174.600 0.027 0.000 0.958 216 S CA 0.202 58.410 58.200 0.014 0.000 0.920 216 S CB -0.752 62.457 63.200 0.014 0.000 0.776 216 S HN 1.236 nan 8.310 nan 0.000 0.517 217 G N -0.141 108.676 108.800 0.029 0.000 2.148 217 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 217 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 217 G C 0.763 175.701 174.900 0.063 0.000 0.981 217 G CA 0.111 45.238 45.100 0.044 0.000 0.670 217 G HN 0.596 nan 8.290 nan 0.000 0.528 218 C N 0.295 119.631 119.300 0.059 0.000 2.468 218 C HA 0.472 4.932 4.460 -0.000 0.000 0.277 218 C C 2.754 177.829 174.990 0.141 0.000 1.400 218 C CA 1.344 60.413 59.018 0.086 0.000 1.770 218 C CB -0.619 27.158 27.740 0.062 0.000 1.905 218 C HN 1.003 nan 8.230 nan 0.000 0.519 219 A N 0.077 122.958 122.820 0.102 0.000 2.411 219 A HA 0.272 4.592 4.320 -0.000 0.000 0.251 219 A C 0.690 178.389 177.584 0.191 0.000 1.317 219 A CA -0.132 51.976 52.037 0.119 0.000 0.904 219 A CB -0.289 18.677 19.000 -0.057 0.000 0.993 219 A HN 0.616 nan 8.150 nan 0.000 0.504 220 R N 0.488 121.100 120.500 0.187 0.000 2.637 220 R HA 0.242 4.582 4.340 -0.000 0.000 0.269 220 R C -0.207 176.216 176.300 0.205 0.000 1.089 220 R CA -0.193 56.004 56.100 0.162 0.000 1.177 220 R CB 0.242 30.609 30.300 0.112 0.000 1.091 220 R HN 0.343 nan 8.270 nan 0.000 0.540 221 D N -0.090 120.403 120.400 0.156 0.000 2.860 221 D HA -0.265 4.375 4.640 -0.000 0.000 0.229 221 D C -0.610 175.781 176.300 0.152 0.000 1.169 221 D CA 0.942 55.017 54.000 0.126 0.000 0.737 221 D CB -0.694 40.153 40.800 0.078 0.000 1.080 221 D HN 0.464 nan 8.370 nan 0.000 0.424 222 W N 1.915 123.237 121.300 0.037 0.000 2.210 222 W HA 0.154 4.814 4.660 -0.000 0.000 0.330 222 W C -1.346 175.195 176.519 0.036 0.000 1.334 222 W CA -0.892 56.479 57.345 0.043 0.000 1.227 222 W CB 0.522 30.007 29.460 0.041 0.000 1.178 222 W HN -0.009 nan 8.180 nan 0.000 0.560 223 P HA 0.006 nan 4.420 nan 0.000 0.263 223 P C -0.085 176.925 177.300 -0.484 0.000 1.448 223 P CA 0.011 62.542 63.100 -0.949 0.000 0.983 223 P CB -0.076 31.191 31.700 -0.721 0.000 1.481 224 D N 1.559 121.829 120.400 -0.217 0.000 2.570 224 D HA 0.020 4.660 4.640 -0.000 0.000 0.243 224 D C 1.353 177.582 176.300 -0.120 0.000 1.171 224 D CA 2.117 56.048 54.000 -0.115 0.000 0.879 224 D CB 0.093 40.869 40.800 -0.041 0.000 1.143 224 D HN 0.365 nan 8.370 nan 0.000 0.511 225 G N 3.555 112.309 108.800 -0.078 0.000 2.176 225 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.253 225 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.253 225 G C 0.335 175.220 174.900 -0.024 0.000 0.979 225 G CA 0.066 45.145 45.100 -0.035 0.000 0.641 225 G HN 0.544 nan 8.290 nan 0.000 0.530 226 R N 0.286 120.720 120.500 -0.110 0.000 2.407 226 R HA 0.756 5.096 4.340 -0.000 0.000 0.303 226 R C 0.691 177.028 176.300 0.062 0.000 0.981 226 R CA 0.591 56.643 56.100 -0.080 0.000 0.905 226 R CB 1.692 31.728 30.300 -0.440 0.000 1.099 226 R HN 0.911 nan 8.270 nan 0.000 0.459 227 G N 0.769 109.717 108.800 0.247 0.000 2.495 227 G HA2 0.441 4.401 3.960 -0.000 0.000 0.294 227 G HA3 0.441 4.401 3.960 -0.000 0.000 0.294 227 G C -1.745 173.332 174.900 0.293 0.000 1.397 227 G CA -0.634 44.547 45.100 0.135 0.000 0.790 227 G HN 0.525 nan 8.290 nan 0.000 0.486 228 I N -0.838 119.802 120.570 0.118 0.000 2.646 228 I HA 0.846 5.016 4.170 -0.000 0.000 0.299 228 I C -1.595 174.743 176.117 0.369 0.000 1.036 228 I CA -1.503 60.005 61.300 0.346 0.000 1.074 228 I CB 2.284 40.459 38.000 0.292 0.000 1.258 228 I HN 0.713 nan 8.210 nan 0.000 0.430 229 W N 7.217 128.710 121.300 0.321 0.000 2.785 229 W HA 0.615 5.275 4.660 -0.000 0.000 0.333 229 W C -1.519 175.142 176.519 0.238 0.000 1.062 229 W CA -0.087 57.406 57.345 0.246 0.000 1.233 229 W CB 1.034 30.658 29.460 0.274 0.000 1.413 229 W HN 0.671 nan 8.180 nan 0.000 0.489 230 H N 1.865 120.597 119.070 -0.563 0.000 3.042 230 H HA 0.447 5.003 4.556 -0.000 0.000 0.346 230 H C -0.560 174.249 175.328 -0.864 0.000 1.294 230 H CA -1.229 54.468 56.048 -0.586 0.000 1.141 230 H CB 0.433 30.068 29.762 -0.211 0.000 1.872 230 H HN 0.434 nan 8.280 nan 0.000 0.541 231 N N 0.754 119.253 118.700 -0.336 0.000 2.322 231 N HA 0.048 4.788 4.740 -0.000 0.000 0.270 231 N C 0.296 175.819 175.510 0.023 0.000 1.286 231 N CA -0.328 52.631 53.050 -0.152 0.000 0.948 231 N CB 0.199 38.728 38.487 0.070 0.000 1.164 231 N HN 0.714 nan 8.380 nan 0.000 0.551 232 N N 0.129 118.834 118.700 0.009 0.000 2.058 232 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 232 N C 1.100 176.600 175.510 -0.016 0.000 1.037 232 N CA 1.354 54.411 53.050 0.013 0.000 0.848 232 N CB -0.269 38.221 38.487 0.007 0.000 1.021 232 N HN 0.656 nan 8.380 nan 0.000 0.422 233 E N 0.849 121.048 120.200 -0.001 0.000 2.160 233 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 233 E C 0.029 176.586 176.600 -0.072 0.000 0.991 233 E CA 0.502 56.896 56.400 -0.010 0.000 0.810 233 E CB -0.033 29.689 29.700 0.036 0.000 0.742 233 E HN 0.236 nan 8.360 nan 0.000 0.466 234 K N 0.278 120.617 120.400 -0.101 0.000 3.161 234 K HA -0.159 4.161 4.320 -0.000 0.000 0.270 234 K C -0.249 176.345 176.600 -0.010 0.000 1.115 234 K CA 0.633 56.765 56.287 -0.258 0.000 0.789 234 K CB -1.334 30.666 32.500 -0.832 0.000 1.256 234 K HN 0.308 nan 8.250 nan 0.000 0.492 235 N N -0.083 118.693 118.700 0.126 0.000 2.184 235 N HA 0.137 4.877 4.740 -0.000 0.000 0.206 235 N C -0.440 175.264 175.510 0.323 0.000 1.151 235 N CA -0.230 52.948 53.050 0.214 0.000 0.878 235 N CB 0.443 39.034 38.487 0.173 0.000 1.014 235 N HN 0.173 nan 8.380 nan 0.000 0.512 236 F N 0.713 120.754 119.950 0.153 0.000 2.573 236 F HA 0.654 5.181 4.527 -0.000 0.000 0.316 236 F C -1.973 174.011 175.800 0.307 0.000 1.148 236 F CA -1.082 57.048 58.000 0.217 0.000 0.940 236 F CB 1.127 40.256 39.000 0.216 0.000 1.214 236 F HN -0.161 nan 8.300 nan 0.000 0.448 237 L N 5.492 126.532 121.223 -0.305 0.000 2.469 237 L HA 0.791 5.131 4.340 -0.000 0.000 0.256 237 L C -1.325 175.517 176.870 -0.046 0.000 1.006 237 L CA -0.971 53.886 54.840 0.028 0.000 0.832 237 L CB 2.278 44.431 42.059 0.157 0.000 1.421 237 L HN 0.326 nan 8.230 nan 0.000 0.410 238 V N 0.133 120.222 119.914 0.291 0.000 2.569 238 V HA 0.446 4.566 4.120 -0.000 0.000 0.301 238 V C -1.268 175.134 176.094 0.513 0.000 1.044 238 V CA -0.517 61.925 62.300 0.235 0.000 0.874 238 V CB 1.874 33.783 31.823 0.142 0.000 1.002 238 V HN 0.544 nan 8.190 nan 0.000 0.424 239 W N 5.063 126.503 121.300 0.234 0.000 2.315 239 W HA 0.681 5.341 4.660 0.000 0.000 0.316 239 W C -0.096 176.523 176.519 0.166 0.000 1.211 239 W CA -1.220 56.298 57.345 0.289 0.000 1.201 239 W CB 0.671 30.252 29.460 0.201 0.000 1.184 239 W HN 0.305 nan 8.180 nan 0.000 0.544 240 I N 3.870 124.686 120.570 0.409 0.000 2.509 240 I HA 0.132 4.302 4.170 -0.000 0.000 0.293 240 I C 0.078 176.264 176.117 0.114 0.000 1.020 240 I CA -0.947 60.495 61.300 0.236 0.000 1.088 240 I CB 1.583 39.741 38.000 0.263 0.000 1.267 240 I HN 0.380 nan 8.210 nan 0.000 0.430 241 N N 3.424 122.171 118.700 0.079 0.000 2.740 241 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 241 N C 0.257 175.738 175.510 -0.048 0.000 1.062 241 N CA 1.015 54.094 53.050 0.050 0.000 0.704 241 N CB -0.632 37.880 38.487 0.041 0.000 0.968 241 N HN 0.745 nan 8.380 nan 0.000 0.547 242 E N 0.476 120.579 120.200 -0.161 0.000 3.388 242 E HA 0.105 4.455 4.350 -0.000 0.000 0.402 242 E C 1.108 177.691 176.600 -0.028 0.000 0.387 242 E CA -0.292 55.983 56.400 -0.209 0.000 2.276 242 E CB 0.216 29.482 29.700 -0.724 0.000 2.207 242 E HN 0.322 nan 8.360 nan 0.000 0.469 243 E N -0.141 120.040 120.200 -0.032 0.000 2.152 243 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 243 E C -0.353 176.235 176.600 -0.020 0.000 0.983 243 E CA 0.798 57.202 56.400 0.006 0.000 0.818 243 E CB 0.266 29.982 29.700 0.026 0.000 0.758 243 E HN 0.186 nan 8.360 nan 0.000 0.467 244 D N -2.037 118.350 120.400 -0.022 0.000 2.419 244 D HA 0.156 4.796 4.640 -0.000 0.000 0.234 244 D C 0.365 176.658 176.300 -0.011 0.000 1.014 244 D CA -0.480 53.477 54.000 -0.072 0.000 0.919 244 D CB 1.081 41.861 40.800 -0.033 0.000 1.366 244 D HN 0.147 nan 8.370 nan 0.000 0.490 245 H N 0.212 119.287 119.070 0.008 0.000 2.289 245 H HA -0.034 4.522 4.556 -0.000 0.000 0.296 245 H C 0.443 175.775 175.328 0.007 0.000 1.091 245 H CA 0.993 57.039 56.048 -0.004 0.000 1.274 245 H CB 0.318 30.068 29.762 -0.020 0.000 1.364 245 H HN 0.205 nan 8.280 nan 0.000 0.490 246 I N 0.605 121.252 120.570 0.128 0.000 2.545 246 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 246 I C -0.524 175.623 176.117 0.049 0.000 1.040 246 I CA -0.785 60.559 61.300 0.073 0.000 1.068 246 I CB 2.226 40.236 38.000 0.017 0.000 1.251 246 I HN 0.079 nan 8.210 nan 0.000 0.424 247 R N 5.122 125.660 120.500 0.065 0.000 2.483 247 R HA 0.527 4.867 4.340 -0.000 0.000 0.303 247 R C -1.281 174.971 176.300 -0.081 0.000 0.987 247 R CA -0.769 55.322 56.100 -0.017 0.000 0.881 247 R CB 2.445 32.715 30.300 -0.049 0.000 1.177 247 R HN 0.324 nan 8.270 nan 0.000 0.451 248 V N 5.715 125.589 119.914 -0.067 0.000 2.407 248 V HA 0.528 4.648 4.120 -0.000 0.000 0.278 248 V C 0.311 176.404 176.094 -0.001 0.000 1.037 248 V CA -0.466 61.780 62.300 -0.090 0.000 0.900 248 V CB 1.493 33.291 31.823 -0.042 0.000 0.983 248 V HN 0.549 nan 8.190 nan 0.000 0.459 249 I N 3.457 123.952 120.570 -0.124 0.000 2.582 249 I HA 0.498 4.668 4.170 -0.000 0.000 0.292 249 I C -0.314 175.885 176.117 0.136 0.000 1.066 249 I CA -0.316 60.976 61.300 -0.014 0.000 1.053 249 I CB 2.302 40.191 38.000 -0.185 0.000 1.241 249 I HN 0.538 nan 8.210 nan 0.000 0.421 250 S N 7.797 123.661 115.700 0.275 0.000 2.596 250 S HA 0.843 5.313 4.470 -0.000 0.000 0.318 250 S C -0.698 174.007 174.600 0.174 0.000 1.097 250 S CA -0.644 57.748 58.200 0.320 0.000 1.080 250 S CB 0.622 64.092 63.200 0.449 0.000 0.991 250 S HN 0.607 nan 8.310 nan 0.000 0.471 251 M N 3.822 123.520 119.600 0.165 0.000 2.484 251 M HA 0.656 5.136 4.480 -0.000 0.000 0.289 251 M C -1.361 175.010 176.300 0.118 0.000 1.206 251 M CA -0.809 54.549 55.300 0.097 0.000 0.892 251 M CB 2.047 34.672 32.600 0.042 0.000 1.712 251 M HN 0.646 nan 8.290 nan 0.000 0.462 252 Q N 0.798 120.639 119.800 0.067 0.000 2.590 252 Q HA 0.609 4.949 4.340 -0.000 0.000 0.295 252 Q C -1.806 174.205 176.000 0.018 0.000 0.973 252 Q CA -1.226 54.619 55.803 0.069 0.000 0.768 252 Q CB 2.511 31.300 28.738 0.086 0.000 1.479 252 Q HN 0.799 nan 8.270 nan 0.000 0.419 253 K N 0.067 120.482 120.400 0.025 0.000 2.202 253 K HA 0.606 4.926 4.320 -0.000 0.000 0.264 253 K C 0.139 176.759 176.600 0.033 0.000 1.010 253 K CA 1.082 57.372 56.287 0.006 0.000 0.940 253 K CB 0.911 33.420 32.500 0.016 0.000 0.983 253 K HN 0.911 nan 8.250 nan 0.000 0.475 254 G N 0.253 109.075 108.800 0.037 0.000 2.660 254 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.247 254 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.247 254 G C 0.310 175.272 174.900 0.105 0.000 1.328 254 G CA -0.492 44.651 45.100 0.071 0.000 0.884 254 G HN 0.740 nan 8.290 nan 0.000 0.531 255 G N -0.970 107.920 108.800 0.149 0.000 3.434 255 G HA2 0.403 4.363 3.960 -0.000 0.000 0.258 255 G HA3 0.403 4.363 3.960 -0.000 0.000 0.258 255 G C 0.257 175.297 174.900 0.233 0.000 1.128 255 G CA 1.004 46.258 45.100 0.256 0.000 0.792 255 G HN 0.685 nan 8.290 nan 0.000 0.539 256 D N 1.254 121.736 120.400 0.137 0.000 2.619 256 D HA 0.136 4.776 4.640 -0.000 0.000 0.224 256 D C 1.671 178.037 176.300 0.111 0.000 1.133 256 D CA -0.371 53.682 54.000 0.089 0.000 1.017 256 D CB 0.036 40.877 40.800 0.069 0.000 1.077 256 D HN 0.054 nan 8.370 nan 0.000 0.503 257 L N 1.790 123.097 121.223 0.139 0.000 2.083 257 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 257 L C 2.226 179.197 176.870 0.168 0.000 1.083 257 L CA 1.115 56.053 54.840 0.162 0.000 0.752 257 L CB 0.014 42.208 42.059 0.224 0.000 0.899 257 L HN 0.290 nan 8.230 nan 0.000 0.433 258 K N -0.362 120.121 120.400 0.138 0.000 2.009 258 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 258 K C 2.062 178.783 176.600 0.202 0.000 1.049 258 K CA 1.638 58.052 56.287 0.211 0.000 0.929 258 K CB -0.125 32.461 32.500 0.144 0.000 0.714 258 K HN 0.357 nan 8.250 nan 0.000 0.440 259 A N 0.385 123.282 122.820 0.128 0.000 1.908 259 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 259 A C 2.248 179.881 177.584 0.083 0.000 1.181 259 A CA 1.702 53.787 52.037 0.081 0.000 0.627 259 A CB -0.643 18.399 19.000 0.070 0.000 0.818 259 A HN 0.176 nan 8.150 nan 0.000 0.445 260 V N -1.157 118.836 119.914 0.131 0.000 2.358 260 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 260 V C 2.271 178.509 176.094 0.240 0.000 1.047 260 V CA 1.993 64.389 62.300 0.160 0.000 1.035 260 V CB -0.906 31.000 31.823 0.138 0.000 0.658 260 V HN 0.618 nan 8.190 nan 0.000 0.452 261 F N 1.037 121.022 119.950 0.058 0.000 2.126 261 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 261 F C 2.702 178.527 175.800 0.042 0.000 1.096 261 F CA 1.677 59.726 58.000 0.082 0.000 1.255 261 F CB -0.876 38.180 39.000 0.092 0.000 0.997 261 F HN 0.145 nan 8.300 nan 0.000 0.479 262 S N 0.076 115.640 115.700 -0.226 0.000 2.351 262 S HA -0.252 4.218 4.470 -0.000 0.000 0.220 262 S C 2.416 176.817 174.600 -0.332 0.000 1.035 262 S CA 1.549 59.325 58.200 -0.706 0.000 1.031 262 S CB -0.497 62.217 63.200 -0.810 0.000 0.928 262 S HN 0.485 nan 8.310 nan 0.000 0.433 263 R N -0.717 119.708 120.500 -0.125 0.000 2.103 263 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 263 R C 2.205 178.496 176.300 -0.015 0.000 1.142 263 R CA 2.004 58.065 56.100 -0.066 0.000 0.960 263 R CB -0.656 29.667 30.300 0.038 0.000 0.858 263 R HN 0.577 nan 8.270 nan 0.000 0.439 264 F N 0.868 120.830 119.950 0.019 0.000 2.202 264 F HA -0.164 4.363 4.527 -0.000 0.000 0.301 264 F C 1.990 177.810 175.800 0.033 0.000 1.082 264 F CA 1.422 59.503 58.000 0.134 0.000 1.313 264 F CB -0.309 38.826 39.000 0.225 0.000 1.024 264 F HN 0.102 nan 8.300 nan 0.000 0.495 265 A N 1.038 123.801 122.820 -0.096 0.000 1.855 265 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 265 A C 2.346 179.772 177.584 -0.263 0.000 1.191 265 A CA 1.591 53.491 52.037 -0.228 0.000 0.613 265 A CB -0.752 18.087 19.000 -0.268 0.000 0.829 265 A HN 0.441 nan 8.150 nan 0.000 0.442 266 R N -0.874 119.474 120.500 -0.254 0.000 2.094 266 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 266 R C 2.396 178.513 176.300 -0.306 0.000 1.137 266 R CA 1.462 57.414 56.100 -0.248 0.000 0.943 266 R CB -0.849 29.304 30.300 -0.246 0.000 0.850 266 R HN 0.532 nan 8.270 nan 0.000 0.433 267 G N 1.232 109.758 108.800 -0.456 0.000 2.402 267 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 267 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 267 G C 1.381 176.179 174.900 -0.169 0.000 1.162 267 G CA 0.300 45.059 45.100 -0.569 0.000 0.777 267 G HN 0.157 nan 8.290 nan 0.000 0.539 268 L N 0.378 121.435 121.223 -0.277 0.000 2.046 268 L HA 0.093 4.433 4.340 -0.000 0.000 0.208 268 L C 2.667 179.417 176.870 -0.200 0.000 1.077 268 L CA 1.362 56.022 54.840 -0.301 0.000 0.747 268 L CB -0.311 41.398 42.059 -0.583 0.000 0.896 268 L HN 0.193 nan 8.230 nan 0.000 0.432 269 L N -1.085 120.022 121.223 -0.193 0.000 2.156 269 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 269 L C 2.577 179.379 176.870 -0.113 0.000 1.095 269 L CA 0.715 55.476 54.840 -0.132 0.000 0.770 269 L CB -0.555 41.432 42.059 -0.119 0.000 0.914 269 L HN 0.294 nan 8.230 nan 0.000 0.439 270 E N -0.091 120.032 120.200 -0.129 0.000 2.046 270 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 270 E C 2.366 178.911 176.600 -0.093 0.000 0.982 270 E CA 0.998 57.334 56.400 -0.107 0.000 0.800 270 E CB -0.228 29.399 29.700 -0.121 0.000 0.756 270 E HN 0.234 nan 8.360 nan 0.000 0.449 271 V N 1.765 121.626 119.914 -0.089 0.000 2.287 271 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 271 V C 2.151 178.188 176.094 -0.096 0.000 1.053 271 V CA 2.010 64.254 62.300 -0.093 0.000 1.027 271 V CB -0.440 31.338 31.823 -0.074 0.000 0.646 271 V HN 0.272 nan 8.190 nan 0.000 0.447 272 E N -0.492 119.649 120.200 -0.099 0.000 2.204 272 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 272 E C 2.406 178.968 176.600 -0.063 0.000 0.989 272 E CA 0.882 57.231 56.400 -0.085 0.000 0.824 272 E CB -0.156 29.491 29.700 -0.089 0.000 0.756 272 E HN 0.507 nan 8.360 nan 0.000 0.477 273 R N 1.145 121.605 120.500 -0.066 0.000 2.062 273 R HA -0.094 4.246 4.340 -0.000 0.000 0.229 273 R C 2.225 178.488 176.300 -0.062 0.000 1.128 273 R CA 0.872 56.937 56.100 -0.059 0.000 0.960 273 R CB -0.213 30.052 30.300 -0.059 0.000 0.855 273 R HN 0.154 nan 8.270 nan 0.000 0.432 274 L N 0.446 121.628 121.223 -0.068 0.000 2.083 274 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 274 L C 2.743 179.575 176.870 -0.063 0.000 1.083 274 L CA 1.047 55.846 54.840 -0.068 0.000 0.752 274 L CB -0.361 41.652 42.059 -0.077 0.000 0.899 274 L HN 0.310 nan 8.230 nan 0.000 0.433 275 M N -0.201 119.368 119.600 -0.053 0.000 2.067 275 M HA -0.234 4.246 4.480 -0.000 0.000 0.260 275 M C 2.305 178.575 176.300 -0.049 0.000 1.069 275 M CA 1.699 56.988 55.300 -0.017 0.000 1.117 275 M CB -0.876 31.717 32.600 -0.011 0.000 1.334 275 M HN 0.153 nan 8.290 nan 0.000 0.407 276 K N 0.351 120.720 120.400 -0.053 0.000 2.063 276 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 276 K C 1.855 178.399 176.600 -0.093 0.000 1.048 276 K CA 1.700 57.950 56.287 -0.061 0.000 0.928 276 K CB -0.102 32.370 32.500 -0.046 0.000 0.713 276 K HN 0.303 nan 8.250 nan 0.000 0.442 277 E N -0.562 119.584 120.200 -0.090 0.000 2.268 277 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 277 E C 0.851 177.366 176.600 -0.142 0.000 0.995 277 E CA 0.811 57.154 56.400 -0.096 0.000 0.836 277 E CB 0.116 29.771 29.700 -0.075 0.000 0.763 277 E HN 0.387 nan 8.360 nan 0.000 0.491 278 C N -0.049 119.129 119.300 -0.203 0.000 2.697 278 C HA 0.326 4.786 4.460 -0.000 0.000 0.267 278 C C 1.380 175.955 174.990 -0.691 0.000 1.278 278 C CA 0.398 59.207 59.018 -0.348 0.000 1.708 278 C CB -0.672 26.916 27.740 -0.253 0.000 1.860 278 C HN 0.677 nan 8.230 nan 0.000 0.589 279 G N 0.809 109.334 108.800 -0.458 0.000 2.137 279 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.237 279 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.237 279 G C -0.334 174.366 174.900 -0.334 0.000 1.002 279 G CA -0.048 44.833 45.100 -0.366 0.000 0.702 279 G HN 0.778 nan 8.290 nan 0.000 0.515 280 H N -0.144 118.903 119.070 -0.040 0.000 2.718 280 H HA 0.545 5.101 4.556 -0.000 0.000 0.295 280 H C 0.878 176.188 175.328 -0.030 0.000 1.051 280 H CA -0.320 55.703 56.048 -0.041 0.000 1.260 280 H CB 1.328 31.055 29.762 -0.058 0.000 1.403 280 H HN 0.411 nan 8.280 nan 0.000 0.488 281 G N 2.890 111.741 108.800 0.084 0.000 2.476 281 G HA2 0.403 4.363 3.960 -0.000 0.000 0.269 281 G HA3 0.403 4.363 3.960 -0.000 0.000 0.269 281 G C -0.332 174.608 174.900 0.067 0.000 1.195 281 G CA -0.643 44.490 45.100 0.056 0.000 0.843 281 G HN 0.455 nan 8.290 nan 0.000 0.545 282 L N 1.375 122.651 121.223 0.088 0.000 2.334 282 L HA 0.374 4.714 4.340 -0.000 0.000 0.275 282 L C 0.612 177.569 176.870 0.146 0.000 1.036 282 L CA -0.800 54.112 54.840 0.119 0.000 0.807 282 L CB 1.838 43.984 42.059 0.145 0.000 1.231 282 L HN 0.377 nan 8.230 nan 0.000 0.438 283 M N 2.888 122.554 119.600 0.111 0.000 2.356 283 M HA 0.077 4.557 4.480 -0.000 0.000 0.348 283 M C -0.534 175.836 176.300 0.116 0.000 1.595 283 M CA 0.756 56.087 55.300 0.050 0.000 1.095 283 M CB -0.487 32.099 32.600 -0.023 0.000 1.963 283 M HN 0.454 nan 8.290 nan 0.000 0.459 284 H N 2.372 121.396 119.070 -0.077 0.000 2.974 284 H HA 0.536 5.092 4.556 -0.000 0.000 0.366 284 H C -1.739 173.473 175.328 -0.194 0.000 1.155 284 H CA -0.830 55.110 56.048 -0.180 0.000 1.186 284 H CB 1.565 31.178 29.762 -0.247 0.000 1.799 284 H HN 0.727 nan 8.280 nan 0.000 0.541 285 N N 2.398 120.513 118.700 -0.975 0.000 2.225 285 N HA 0.150 4.890 4.740 -0.000 0.000 0.298 285 N C -0.279 174.856 175.510 -0.625 0.000 1.076 285 N CA -0.509 52.188 53.050 -0.588 0.000 0.792 285 N CB 1.956 40.160 38.487 -0.473 0.000 1.498 285 N HN 0.691 nan 8.380 nan 0.000 0.474 286 D N 0.876 121.123 120.400 -0.256 0.000 2.224 286 D HA 0.059 4.699 4.640 -0.000 0.000 0.205 286 D C 1.437 177.700 176.300 -0.061 0.000 0.965 286 D CA 1.210 55.147 54.000 -0.105 0.000 0.852 286 D CB 0.414 41.208 40.800 -0.011 0.000 0.947 286 D HN 0.432 nan 8.370 nan 0.000 0.494 287 R N -0.892 119.567 120.500 -0.068 0.000 2.140 287 R HA 0.198 4.538 4.340 -0.000 0.000 0.213 287 R C 1.527 177.814 176.300 -0.023 0.000 1.059 287 R CA 0.522 56.645 56.100 0.038 0.000 1.000 287 R CB 0.315 30.676 30.300 0.103 0.000 0.910 287 R HN 0.244 nan 8.270 nan 0.000 0.455 288 L N -1.107 119.950 121.223 -0.276 0.000 2.701 288 L HA 0.299 4.639 4.340 -0.000 0.000 0.238 288 L C 1.062 177.548 176.870 -0.640 0.000 1.106 288 L CA 0.147 54.683 54.840 -0.507 0.000 0.898 288 L CB 0.580 42.264 42.059 -0.625 0.000 1.188 288 L HN 0.319 nan 8.230 nan 0.000 0.508 289 G N 0.146 108.573 108.800 -0.621 0.000 2.528 289 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.262 289 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.262 289 G C -0.478 174.011 174.900 -0.685 0.000 1.200 289 G CA -0.171 44.528 45.100 -0.667 0.000 0.951 289 G HN 0.031 nan 8.290 nan 0.000 0.566 290 Y N 0.551 120.770 120.300 -0.136 0.000 2.397 290 Y HA 0.575 5.125 4.550 -0.000 0.000 0.335 290 Y C 1.289 177.060 175.900 -0.215 0.000 1.213 290 Y CA -0.056 58.002 58.100 -0.071 0.000 1.391 290 Y CB 0.683 39.147 38.460 0.006 0.000 1.293 290 Y HN 0.417 nan 8.280 nan 0.000 0.557 291 I N 3.334 123.888 120.570 -0.026 0.000 2.389 291 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 291 I C -0.558 175.510 176.117 -0.081 0.000 0.999 291 I CA -0.271 60.929 61.300 -0.166 0.000 1.129 291 I CB 1.024 38.824 38.000 -0.334 0.000 1.288 291 I HN 0.616 nan 8.210 nan 0.000 0.444 292 C N 2.858 122.136 119.300 -0.037 0.000 3.017 292 C HA 0.375 4.835 4.460 -0.000 0.000 0.380 292 C C 2.110 177.158 174.990 0.096 0.000 1.583 292 C CA -0.136 58.879 59.018 -0.005 0.000 1.616 292 C CB 1.803 29.535 27.740 -0.013 0.000 2.145 292 C HN 0.853 nan 8.230 nan 0.000 0.466 293 T N -0.024 114.554 114.554 0.038 0.000 2.569 293 T HA -0.168 4.182 4.350 -0.000 0.000 0.263 293 T C 0.797 175.527 174.700 0.050 0.000 1.074 293 T CA 1.288 63.424 62.100 0.060 0.000 1.176 293 T CB -0.250 68.617 68.868 -0.002 0.000 0.863 293 T HN 0.782 nan 8.240 nan 0.000 0.410 294 C N 3.384 122.688 119.300 0.006 0.000 2.632 294 C HA 0.229 4.689 4.460 -0.000 0.000 0.415 294 C C -1.162 173.814 174.990 -0.023 0.000 1.332 294 C CA -1.863 57.130 59.018 -0.042 0.000 1.874 294 C CB 0.517 28.236 27.740 -0.034 0.000 2.596 294 C HN 0.367 nan 8.230 nan 0.000 0.590 295 P HA -0.093 nan 4.420 nan 0.000 0.225 295 P C 1.555 178.906 177.300 0.085 0.000 1.148 295 P CA 1.914 65.024 63.100 0.018 0.000 0.779 295 P CB -0.072 31.608 31.700 -0.033 0.000 0.780 296 T N -3.667 110.879 114.554 -0.013 0.000 2.708 296 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 296 T C 1.053 175.762 174.700 0.016 0.000 1.037 296 T CA 1.033 63.090 62.100 -0.072 0.000 1.146 296 T CB -1.043 67.689 68.868 -0.226 0.000 0.865 296 T HN -0.001 nan 8.240 nan 0.000 0.435 297 N N 2.385 121.076 118.700 -0.015 0.000 2.605 297 N HA 0.408 5.148 4.740 -0.000 0.000 0.258 297 N C -0.750 174.734 175.510 -0.043 0.000 1.156 297 N CA 0.312 53.348 53.050 -0.024 0.000 1.008 297 N CB -0.016 38.460 38.487 -0.019 0.000 1.354 297 N HN 0.592 nan 8.380 nan 0.000 0.509 298 M N -0.637 118.893 119.600 -0.116 0.000 2.484 298 M HA 0.417 4.897 4.480 -0.000 0.000 0.289 298 M C 0.787 176.855 176.300 -0.387 0.000 1.206 298 M CA -0.658 54.487 55.300 -0.258 0.000 0.892 298 M CB 2.628 35.019 32.600 -0.348 0.000 1.712 298 M HN 0.506 nan 8.290 nan 0.000 0.462 299 G N 1.070 109.573 108.800 -0.496 0.000 2.728 299 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.269 299 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.269 299 G C 0.702 175.439 174.900 -0.271 0.000 1.334 299 G CA 1.028 45.617 45.100 -0.852 0.000 0.974 299 G HN 0.937 nan 8.290 nan 0.000 0.550 300 T N -0.902 113.622 114.554 -0.051 0.000 2.867 300 T HA 0.202 4.552 4.350 -0.000 0.000 0.268 300 T C 1.907 176.683 174.700 0.127 0.000 1.057 300 T CA 2.603 64.820 62.100 0.194 0.000 1.136 300 T CB -0.237 68.763 68.868 0.219 0.000 0.874 300 T HN 2.222 nan 8.240 nan 0.000 0.466 301 V N -0.621 119.307 119.914 0.024 0.000 2.666 301 V HA -0.178 3.942 4.120 -0.000 0.000 0.147 301 V C 0.653 176.757 176.094 0.017 0.000 0.450 301 V CA 0.729 63.034 62.300 0.007 0.000 1.232 301 V CB -2.788 29.047 31.823 0.020 0.000 1.437 301 V HN 0.571 nan 8.190 nan 0.000 1.056 302 V N 0.843 120.775 119.914 0.030 0.000 2.546 302 V HA 0.447 4.567 4.120 -0.000 0.000 0.284 302 V C 0.599 176.651 176.094 -0.071 0.000 1.050 302 V CA 0.126 62.418 62.300 -0.013 0.000 0.981 302 V CB 1.600 33.422 31.823 -0.002 0.000 0.990 302 V HN 0.535 nan 8.190 nan 0.000 0.474 303 R N 3.990 124.420 120.500 -0.116 0.000 2.422 303 R HA 0.675 5.015 4.340 -0.000 0.000 0.307 303 R C -0.620 175.591 176.300 -0.149 0.000 1.004 303 R CA -0.355 55.679 56.100 -0.110 0.000 0.882 303 R CB 1.204 31.454 30.300 -0.083 0.000 1.164 303 R HN 0.798 nan 8.270 nan 0.000 0.489 304 A N 2.795 125.527 122.820 -0.147 0.000 2.301 304 A HA 0.620 4.940 4.320 -0.000 0.000 0.312 304 A C -0.484 177.054 177.584 -0.076 0.000 1.182 304 A CA -0.407 51.539 52.037 -0.152 0.000 0.826 304 A CB 1.127 20.009 19.000 -0.197 0.000 1.134 304 A HN 0.833 nan 8.150 nan 0.000 0.501 305 S N 0.471 116.138 115.700 -0.055 0.000 2.685 305 S HA 0.867 5.337 4.470 -0.000 0.000 0.282 305 S C -0.532 174.064 174.600 -0.006 0.000 1.159 305 S CA -0.009 58.184 58.200 -0.011 0.000 0.833 305 S CB 1.239 64.450 63.200 0.019 0.000 1.151 305 S HN 2.089 nan 8.310 nan 0.000 0.485 306 V N -1.965 117.965 119.914 0.026 0.000 3.188 306 V HA 0.599 4.719 4.120 -0.000 0.000 0.305 306 V C -1.261 174.934 176.094 0.169 0.000 1.232 306 V CA -0.942 61.377 62.300 0.031 0.000 1.043 306 V CB 1.498 33.288 31.823 -0.056 0.000 1.068 306 V HN 1.099 nan 8.190 nan 0.000 0.439 307 H N 1.985 121.030 119.070 -0.041 0.000 2.724 307 H HA 0.520 5.076 4.556 -0.000 0.000 0.278 307 H C -0.826 174.502 175.328 -0.000 0.000 1.159 307 H CA -0.398 55.633 56.048 -0.030 0.000 1.254 307 H CB 1.452 31.167 29.762 -0.079 0.000 1.412 307 H HN 0.509 nan 8.280 nan 0.000 0.488 308 L N 4.224 125.516 121.223 0.114 0.000 2.272 308 L HA 0.296 4.636 4.340 -0.000 0.000 0.289 308 L C 0.220 177.165 176.870 0.125 0.000 1.032 308 L CA -0.797 54.105 54.840 0.103 0.000 0.810 308 L CB 0.811 42.918 42.059 0.081 0.000 1.205 308 L HN 0.486 nan 8.230 nan 0.000 0.422 309 R N 5.549 126.104 120.500 0.093 0.000 2.205 309 R HA 0.371 4.711 4.340 -0.000 0.000 0.342 309 R C -1.142 175.197 176.300 0.065 0.000 1.058 309 R CA -0.251 55.874 56.100 0.041 0.000 0.904 309 R CB 0.328 30.598 30.300 -0.051 0.000 1.089 309 R HN 0.693 nan 8.270 nan 0.000 0.471 310 L N 5.263 126.539 121.223 0.088 0.000 2.935 310 L HA 0.356 4.696 4.340 -0.000 0.000 0.243 310 L C 1.284 178.144 176.870 -0.017 0.000 1.313 310 L CA -0.310 54.554 54.840 0.040 0.000 0.969 310 L CB 1.084 43.076 42.059 -0.112 0.000 1.320 310 L HN 0.878 nan 8.230 nan 0.000 0.511 311 A N 0.156 122.958 122.820 -0.030 0.000 1.986 311 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 311 A C 1.762 179.159 177.584 -0.312 0.000 1.171 311 A CA 1.981 53.900 52.037 -0.197 0.000 0.640 311 A CB -0.352 18.462 19.000 -0.310 0.000 0.811 311 A HN 0.494 nan 8.150 nan 0.000 0.451 312 F N -1.529 118.393 119.950 -0.048 0.000 2.274 312 F HA 0.200 4.727 4.527 0.000 0.000 0.288 312 F C 2.004 177.756 175.800 -0.081 0.000 1.069 312 F CA 0.593 58.570 58.000 -0.039 0.000 1.343 312 F CB -0.439 38.559 39.000 -0.004 0.000 1.089 312 F HN 0.094 nan 8.300 nan 0.000 0.517 313 L N 0.918 122.163 121.223 0.037 0.000 2.131 313 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 313 L C 2.451 179.067 176.870 -0.422 0.000 1.092 313 L CA 1.531 56.283 54.840 -0.147 0.000 0.759 313 L CB -0.475 41.461 42.059 -0.205 0.000 0.903 313 L HN 0.323 nan 8.230 nan 0.000 0.435 314 E N -0.459 119.412 120.200 -0.548 0.000 2.209 314 E HA -0.291 4.059 4.350 -0.000 0.000 0.196 314 E C 1.778 178.245 176.600 -0.221 0.000 0.993 314 E CA 1.175 57.169 56.400 -0.676 0.000 0.819 314 E CB -0.069 29.446 29.700 -0.309 0.000 0.745 314 E HN 0.284 nan 8.360 nan 0.000 0.477 315 K N 0.348 120.693 120.400 -0.091 0.000 2.243 315 K HA 0.047 4.367 4.320 -0.000 0.000 0.201 315 K C 0.733 177.364 176.600 0.052 0.000 1.051 315 K CA 0.323 56.610 56.287 -0.001 0.000 0.970 315 K CB -0.180 32.318 32.500 -0.004 0.000 0.755 315 K HN 0.248 nan 8.250 nan 0.000 0.465 316 H N 1.807 120.874 119.070 -0.005 0.000 2.964 316 H HA -0.009 4.547 4.556 -0.000 0.000 0.328 316 H C -1.710 173.663 175.328 0.075 0.000 1.030 316 H CA -1.042 55.030 56.048 0.040 0.000 1.445 316 H CB 1.142 30.932 29.762 0.046 0.000 1.449 316 H HN -0.021 nan 8.280 nan 0.000 0.581 317 P HA -0.069 nan 4.420 nan 0.000 0.231 317 P C 0.248 177.608 177.300 0.099 0.000 1.158 317 P CA 1.050 64.136 63.100 -0.024 0.000 0.763 317 P CB 0.197 31.824 31.700 -0.121 0.000 0.805 318 R N -1.697 118.986 120.500 0.304 0.000 2.662 318 R HA 0.210 4.550 4.340 -0.000 0.000 0.396 318 R C 1.037 177.456 176.300 0.197 0.000 1.096 318 R CA -0.349 55.891 56.100 0.234 0.000 1.081 318 R CB -0.335 30.114 30.300 0.248 0.000 1.382 318 R HN 0.103 nan 8.270 nan 0.000 0.580 319 F N 1.495 121.475 119.950 0.051 0.000 2.219 319 F HA 0.061 4.588 4.527 -0.000 0.000 0.294 319 F C 1.432 177.173 175.800 -0.098 0.000 1.086 319 F CA 1.183 59.158 58.000 -0.042 0.000 1.330 319 F CB 0.298 39.262 39.000 -0.060 0.000 1.047 319 F HN -0.094 nan 8.300 nan 0.000 0.495 320 D N 0.372 120.519 120.400 -0.421 0.000 2.183 320 D HA -0.167 4.473 4.640 -0.000 0.000 0.203 320 D C 2.052 178.170 176.300 -0.304 0.000 0.969 320 D CA 1.106 54.812 54.000 -0.490 0.000 0.842 320 D CB -0.317 40.319 40.800 -0.274 0.000 0.957 320 D HN 0.540 nan 8.370 nan 0.000 0.484 321 E N 0.354 120.451 120.200 -0.172 0.000 2.152 321 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 321 E C 2.067 178.591 176.600 -0.126 0.000 0.983 321 E CA 0.338 56.667 56.400 -0.118 0.000 0.818 321 E CB 0.044 29.713 29.700 -0.052 0.000 0.758 321 E HN 0.150 nan 8.360 nan 0.000 0.467 322 M N 0.477 120.000 119.600 -0.128 0.000 2.077 322 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 322 M C 2.082 178.283 176.300 -0.165 0.000 1.070 322 M CA 1.388 56.620 55.300 -0.114 0.000 1.125 322 M CB -0.076 32.486 32.600 -0.063 0.000 1.339 322 M HN 0.120 nan 8.290 nan 0.000 0.409 323 L N -0.149 120.907 121.223 -0.279 0.000 1.963 323 L HA -0.212 4.128 4.340 -0.000 0.000 0.220 323 L C 2.667 179.401 176.870 -0.226 0.000 1.076 323 L CA 1.740 56.411 54.840 -0.281 0.000 0.772 323 L CB -1.977 39.818 42.059 -0.441 0.000 0.892 323 L HN 0.562 nan 8.230 nan 0.000 0.435 324 G N -0.182 108.462 108.800 -0.261 0.000 2.513 324 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.219 324 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.219 324 G C 1.689 176.476 174.900 -0.189 0.000 1.160 324 G CA 1.188 46.128 45.100 -0.267 0.000 0.767 324 G HN 0.341 nan 8.290 nan 0.000 0.571 325 K N -0.291 120.029 120.400 -0.133 0.000 2.097 325 K HA 0.095 4.415 4.320 -0.000 0.000 0.206 325 K C 2.262 178.829 176.600 -0.056 0.000 1.049 325 K CA 0.641 56.881 56.287 -0.078 0.000 0.933 325 K CB -0.216 32.248 32.500 -0.061 0.000 0.717 325 K HN 0.283 nan 8.250 nan 0.000 0.442 326 L N 0.625 121.807 121.223 -0.067 0.000 2.610 326 L HA 0.059 4.399 4.340 -0.000 0.000 0.232 326 L C 0.035 176.890 176.870 -0.025 0.000 1.149 326 L CA 0.051 54.868 54.840 -0.038 0.000 0.872 326 L CB -0.105 41.929 42.059 -0.041 0.000 0.992 326 L HN 0.152 nan 8.230 nan 0.000 0.447 327 R N -0.254 120.212 120.500 -0.056 0.000 3.656 327 R HA -0.134 4.206 4.340 -0.000 0.000 0.297 327 R C -0.572 175.750 176.300 0.037 0.000 1.166 327 R CA 0.626 56.704 56.100 -0.037 0.000 0.799 327 R CB -2.603 27.722 30.300 0.042 0.000 1.285 327 R HN 0.332 nan 8.270 nan 0.000 0.477 328 L N -0.236 120.975 121.223 -0.019 0.000 2.322 328 L HA 0.610 4.950 4.340 -0.000 0.000 0.279 328 L C 1.443 178.351 176.870 0.063 0.000 1.036 328 L CA -0.425 54.439 54.840 0.040 0.000 0.807 328 L CB 1.726 43.774 42.059 -0.017 0.000 1.226 328 L HN 0.121 nan 8.230 nan 0.000 0.433 329 G N 1.457 110.390 108.800 0.221 0.000 2.504 329 G HA2 0.461 4.421 3.960 -0.000 0.000 0.288 329 G HA3 0.461 4.421 3.960 -0.000 0.000 0.288 329 G C -1.093 173.884 174.900 0.129 0.000 1.182 329 G CA -0.396 44.883 45.100 0.299 0.000 0.894 329 G HN 0.604 nan 8.290 nan 0.000 0.521 330 K N 0.252 120.728 120.400 0.127 0.000 2.443 330 K HA 0.561 4.881 4.320 -0.000 0.000 0.252 330 K C -0.438 176.301 176.600 0.231 0.000 0.933 330 K CA -0.759 55.572 56.287 0.073 0.000 0.792 330 K CB 1.532 33.943 32.500 -0.149 0.000 1.185 330 K HN 0.603 nan 8.250 nan 0.000 0.425 331 R N 1.547 122.216 120.500 0.282 0.000 2.869 331 R HA 0.451 4.791 4.340 -0.000 0.000 0.263 331 R C -0.058 176.471 176.300 0.382 0.000 1.066 331 R CA -1.182 55.150 56.100 0.387 0.000 0.960 331 R CB 1.547 31.975 30.300 0.215 0.000 1.221 331 R HN 0.742 nan 8.270 nan 0.000 0.474 332 G N -0.571 108.382 108.800 0.256 0.000 2.616 332 G HA2 0.141 4.101 3.960 -0.000 0.000 0.268 332 G HA3 0.141 4.101 3.960 -0.000 0.000 0.268 332 G C 0.548 175.411 174.900 -0.062 0.000 1.213 332 G CA -0.410 44.741 45.100 0.085 0.000 0.926 332 G HN 0.543 nan 8.290 nan 0.000 0.523 333 T N -0.511 113.942 114.554 -0.168 0.000 3.035 333 T HA 0.026 4.376 4.350 -0.000 0.000 0.268 333 T C 2.039 176.759 174.700 0.033 0.000 1.109 333 T CA 1.037 62.978 62.100 -0.265 0.000 1.119 333 T CB 0.158 68.879 68.868 -0.246 0.000 0.900 333 T HN 0.594 nan 8.240 nan 0.000 0.503 334 G N 0.276 109.085 108.800 0.015 0.000 3.088 334 G HA2 0.521 4.481 3.960 -0.000 0.000 0.217 334 G HA3 0.521 4.481 3.960 -0.000 0.000 0.217 334 G C 0.675 175.610 174.900 0.058 0.000 1.159 334 G CA 0.059 45.191 45.100 0.054 0.000 0.760 334 G HN 0.854 nan 8.290 nan 0.000 0.550 335 G N -0.226 108.607 108.800 0.055 0.000 2.422 335 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.607 335 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.607 335 G C 0.396 175.292 174.900 -0.007 0.000 1.270 335 G CA 0.223 45.366 45.100 0.072 0.000 0.992 335 G HN 0.095 nan 8.290 nan 0.000 0.499 336 E N -0.291 119.929 120.200 0.034 0.000 2.113 336 E HA -0.232 4.118 4.350 -0.000 0.000 0.210 336 E C 2.066 178.597 176.600 -0.115 0.000 1.040 336 E CA 2.189 58.605 56.400 0.027 0.000 0.847 336 E CB -0.258 29.480 29.700 0.064 0.000 0.755 336 E HN 1.028 nan 8.360 nan 0.000 0.459 337 S N 0.034 115.588 115.700 -0.244 0.000 3.266 337 S HA 0.299 4.769 4.470 -0.000 0.000 0.209 337 S C -0.368 173.465 174.600 -1.279 0.000 1.409 337 S CA -0.108 57.694 58.200 -0.662 0.000 1.179 337 S CB 0.463 63.567 63.200 -0.160 0.000 1.218 337 S HN 0.263 nan 8.310 nan 0.000 0.514 338 S N 1.097 116.046 115.700 -1.253 0.000 2.643 338 S HA 0.764 5.234 4.470 -0.000 0.000 0.270 338 S C -1.121 173.110 174.600 -0.615 0.000 1.166 338 S CA -1.050 56.610 58.200 -0.900 0.000 0.815 338 S CB 0.583 63.548 63.200 -0.391 0.000 1.139 338 S HN 0.412 nan 8.310 nan 0.000 0.472 339 L N 0.968 122.002 121.223 -0.315 0.000 2.286 339 L HA 0.857 5.197 4.340 -0.000 0.000 0.265 339 L C 0.587 177.424 176.870 -0.054 0.000 1.012 339 L CA -1.183 53.549 54.840 -0.180 0.000 0.818 339 L CB 1.347 43.362 42.059 -0.073 0.000 1.337 339 L HN 0.989 nan 8.230 nan 0.000 0.438 340 A N 0.427 123.259 122.820 0.020 0.000 2.488 340 A HA 0.449 4.769 4.320 -0.000 0.000 0.249 340 A C 0.127 177.580 177.584 -0.217 0.000 1.083 340 A CA 0.030 51.883 52.037 -0.307 0.000 0.768 340 A CB -0.314 18.112 19.000 -0.957 0.000 1.017 340 A HN 0.667 nan 8.150 nan 0.000 0.496 341 T N 0.083 114.509 114.554 -0.213 0.000 2.786 341 T HA 0.547 4.897 4.350 -0.000 0.000 0.283 341 T C -0.307 174.304 174.700 -0.147 0.000 0.992 341 T CA -0.125 61.891 62.100 -0.140 0.000 0.954 341 T CB 1.256 70.068 68.868 -0.093 0.000 0.934 341 T HN 0.753 nan 8.240 nan 0.000 0.440 342 D N 1.843 122.171 120.400 -0.121 0.000 3.027 342 D HA -0.185 4.455 4.640 -0.000 0.000 0.219 342 D C 0.346 176.576 176.300 -0.116 0.000 1.110 342 D CA 1.142 55.080 54.000 -0.103 0.000 0.841 342 D CB -1.695 39.055 40.800 -0.084 0.000 1.096 342 D HN 0.961 nan 8.370 nan 0.000 0.435 343 S N -1.774 113.844 115.700 -0.137 0.000 3.521 343 S HA -0.214 4.256 4.470 -0.000 0.000 0.328 343 S C 0.312 174.867 174.600 -0.075 0.000 1.165 343 S CA 1.445 59.599 58.200 -0.077 0.000 0.941 343 S CB -1.313 61.862 63.200 -0.041 0.000 0.951 343 S HN 0.496 nan 8.310 nan 0.000 0.539 344 T N 1.507 115.897 114.554 -0.273 0.000 2.792 344 T HA 0.613 4.963 4.350 -0.000 0.000 0.280 344 T C -0.622 173.857 174.700 -0.369 0.000 0.990 344 T CA -0.266 61.723 62.100 -0.184 0.000 0.960 344 T CB 0.660 69.436 68.868 -0.152 0.000 0.939 344 T HN 0.208 nan 8.240 nan 0.000 0.439 345 Y N 1.019 121.264 120.300 -0.091 0.000 2.468 345 Y HA 0.353 4.903 4.550 -0.000 0.000 0.342 345 Y C 0.504 176.352 175.900 -0.087 0.000 1.021 345 Y CA -1.356 56.703 58.100 -0.068 0.000 1.079 345 Y CB 1.094 39.562 38.460 0.014 0.000 1.226 345 Y HN 0.496 nan 8.280 nan 0.000 0.460 346 D N 3.574 124.018 120.400 0.073 0.000 2.374 346 D HA 0.157 4.797 4.640 -0.000 0.000 0.240 346 D C -0.867 175.525 176.300 0.153 0.000 1.229 346 D CA 0.231 54.309 54.000 0.130 0.000 0.895 346 D CB 0.302 41.179 40.800 0.128 0.000 1.046 346 D HN 0.303 nan 8.370 nan 0.000 0.498 347 I N 2.904 123.547 120.570 0.122 0.000 2.404 347 I HA 0.237 4.407 4.170 -0.000 0.000 0.293 347 I C 0.360 176.505 176.117 0.046 0.000 0.992 347 I CA -0.546 60.798 61.300 0.073 0.000 1.149 347 I CB 1.238 39.261 38.000 0.038 0.000 1.315 347 I HN 0.323 nan 8.210 nan 0.000 0.446 348 S N 5.236 120.967 115.700 0.052 0.000 2.550 348 S HA 0.426 4.896 4.470 -0.000 0.000 0.270 348 S C -0.733 173.903 174.600 0.060 0.000 1.145 348 S CA -1.130 57.093 58.200 0.038 0.000 0.852 348 S CB 1.962 65.182 63.200 0.034 0.000 1.119 348 S HN 0.650 nan 8.310 nan 0.000 0.465 349 N N 1.933 120.654 118.700 0.035 0.000 2.353 349 N HA -0.128 4.612 4.740 -0.000 0.000 0.248 349 N C 0.397 175.977 175.510 0.116 0.000 1.240 349 N CA -0.304 52.786 53.050 0.067 0.000 0.862 349 N CB 0.477 38.978 38.487 0.024 0.000 1.086 349 N HN 0.962 nan 8.380 nan 0.000 0.453 350 W N 2.058 123.334 121.300 -0.039 0.000 2.576 350 W HA 0.231 4.891 4.660 -0.000 0.000 0.275 350 W C -0.182 176.303 176.519 -0.057 0.000 1.241 350 W CA 0.617 57.929 57.345 -0.055 0.000 1.328 350 W CB 0.157 29.570 29.460 -0.078 0.000 1.092 350 W HN 0.619 nan 8.180 nan 0.000 0.586 351 A N 1.544 124.425 122.820 0.102 0.000 2.279 351 A HA 0.513 4.833 4.320 -0.000 0.000 0.303 351 A C 0.790 178.436 177.584 0.104 0.000 1.108 351 A CA -0.344 51.752 52.037 0.100 0.000 0.830 351 A CB 0.865 19.982 19.000 0.196 0.000 1.106 351 A HN 0.335 nan 8.150 nan 0.000 0.493 352 R N 0.212 120.843 120.500 0.219 0.000 2.646 352 R HA 0.282 4.622 4.340 -0.000 0.000 0.226 352 R C -0.341 175.934 176.300 -0.040 0.000 0.928 352 R CA -0.269 55.867 56.100 0.060 0.000 1.010 352 R CB 0.271 30.578 30.300 0.012 0.000 1.516 352 R HN 0.563 nan 8.270 nan 0.000 0.621 353 L N 0.974 122.058 121.223 -0.232 0.000 2.309 353 L HA 0.448 4.788 4.340 -0.000 0.000 0.282 353 L C 0.498 177.315 176.870 -0.088 0.000 1.036 353 L CA 0.445 55.005 54.840 -0.467 0.000 0.806 353 L CB 1.639 42.991 42.059 -1.178 0.000 1.220 353 L HN 0.548 nan 8.230 nan 0.000 0.429 354 G N 3.260 112.167 108.800 0.179 0.000 2.259 354 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 354 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 354 G C -0.005 175.016 174.900 0.201 0.000 1.001 354 G CA -0.244 45.051 45.100 0.325 0.000 0.627 354 G HN 0.519 nan 8.290 nan 0.000 0.501 355 K N 0.594 121.090 120.400 0.160 0.000 2.435 355 K HA 0.651 4.971 4.320 -0.000 0.000 0.251 355 K C 0.139 176.784 176.600 0.075 0.000 0.954 355 K CA -0.123 56.219 56.287 0.090 0.000 0.820 355 K CB 2.167 34.727 32.500 0.100 0.000 1.292 355 K HN 0.448 nan 8.250 nan 0.000 0.436 356 S N 0.358 116.078 115.700 0.033 0.000 2.603 356 S HA 0.063 4.533 4.470 -0.000 0.000 0.268 356 S C 0.814 175.481 174.600 0.112 0.000 1.317 356 S CA -0.188 58.047 58.200 0.060 0.000 1.012 356 S CB 0.986 64.215 63.200 0.047 0.000 0.926 356 S HN 0.606 nan 8.310 nan 0.000 0.539 357 E N 1.003 121.305 120.200 0.170 0.000 2.147 357 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 357 E C 2.060 178.703 176.600 0.073 0.000 1.005 357 E CA 1.714 58.216 56.400 0.171 0.000 0.810 357 E CB -0.213 29.700 29.700 0.356 0.000 0.736 357 E HN 0.690 nan 8.360 nan 0.000 0.460 358 R N 0.761 121.363 120.500 0.170 0.000 2.073 358 R HA -0.132 4.208 4.340 -0.000 0.000 0.229 358 R C 1.888 178.210 176.300 0.036 0.000 1.120 358 R CA 1.481 57.667 56.100 0.144 0.000 0.967 358 R CB -0.019 30.424 30.300 0.239 0.000 0.862 358 R HN 0.280 nan 8.270 nan 0.000 0.436 359 E N 0.635 120.865 120.200 0.050 0.000 2.085 359 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 359 E C 2.121 178.728 176.600 0.012 0.000 0.994 359 E CA 1.323 57.745 56.400 0.036 0.000 0.801 359 E CB -0.225 29.505 29.700 0.050 0.000 0.743 359 E HN 0.358 nan 8.360 nan 0.000 0.453 360 L N 0.850 122.072 121.223 -0.001 0.000 2.201 360 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 360 L C 2.368 179.192 176.870 -0.077 0.000 1.105 360 L CA 0.407 55.237 54.840 -0.016 0.000 0.775 360 L CB -0.146 41.911 42.059 -0.003 0.000 0.913 360 L HN 0.018 nan 8.230 nan 0.000 0.440 361 V N -0.989 118.826 119.914 -0.166 0.000 2.488 361 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 361 V C 2.369 178.410 176.094 -0.089 0.000 1.046 361 V CA 1.240 63.405 62.300 -0.225 0.000 1.053 361 V CB -0.264 31.235 31.823 -0.539 0.000 0.679 361 V HN 0.355 nan 8.190 nan 0.000 0.458 362 Q N 0.540 120.310 119.800 -0.050 0.000 2.030 362 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 362 Q C 2.169 178.184 176.000 0.026 0.000 0.986 362 Q CA 2.295 58.103 55.803 0.008 0.000 0.843 362 Q CB -0.820 27.931 28.738 0.022 0.000 0.904 362 Q HN 0.405 nan 8.270 nan 0.000 0.420 363 V N 0.837 120.763 119.914 0.021 0.000 2.363 363 V HA -0.322 3.798 4.120 -0.000 0.000 0.254 363 V C 2.282 178.394 176.094 0.030 0.000 1.074 363 V CA 2.097 64.415 62.300 0.030 0.000 1.069 363 V CB -0.711 31.133 31.823 0.036 0.000 0.659 363 V HN 0.469 nan 8.190 nan 0.000 0.455 364 L N -0.608 120.628 121.223 0.022 0.000 2.007 364 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 364 L C 2.475 179.387 176.870 0.070 0.000 1.073 364 L CA 1.649 56.503 54.840 0.024 0.000 0.744 364 L CB -0.199 41.862 42.059 0.003 0.000 0.898 364 L HN 0.190 nan 8.230 nan 0.000 0.435 365 V N 0.541 120.541 119.914 0.144 0.000 2.282 365 V HA -0.356 3.764 4.120 -0.000 0.000 0.249 365 V C 2.201 178.415 176.094 0.199 0.000 1.057 365 V CA 2.262 64.742 62.300 0.299 0.000 1.032 365 V CB -0.733 31.214 31.823 0.206 0.000 0.645 365 V HN 0.519 nan 8.190 nan 0.000 0.447 366 D N 0.292 120.755 120.400 0.104 0.000 2.178 366 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 366 D C 2.125 178.454 176.300 0.049 0.000 0.980 366 D CA 1.569 55.610 54.000 0.068 0.000 0.842 366 D CB -0.481 40.346 40.800 0.044 0.000 0.948 366 D HN 0.507 nan 8.370 nan 0.000 0.472 367 G N 0.587 109.409 108.800 0.036 0.000 2.404 367 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.214 367 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.214 367 G C 1.876 176.770 174.900 -0.010 0.000 1.189 367 G CA 0.446 45.550 45.100 0.007 0.000 0.789 367 G HN 0.201 nan 8.290 nan 0.000 0.533 368 V N 1.775 121.667 119.914 -0.037 0.000 2.324 368 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 368 V C 2.763 178.822 176.094 -0.060 0.000 1.060 368 V CA 2.080 64.305 62.300 -0.125 0.000 1.042 368 V CB -0.546 31.032 31.823 -0.408 0.000 0.650 368 V HN 0.310 nan 8.190 nan 0.000 0.450 369 N N -0.058 118.677 118.700 0.058 0.000 2.036 369 N HA -0.187 4.553 4.740 -0.000 0.000 0.195 369 N C 1.640 177.151 175.510 0.002 0.000 1.037 369 N CA 1.561 54.657 53.050 0.078 0.000 0.855 369 N CB -0.736 37.820 38.487 0.116 0.000 1.033 369 N HN 0.351 nan 8.380 nan 0.000 0.423 370 L N 1.366 122.589 121.223 -0.000 0.000 1.963 370 L HA -0.140 4.200 4.340 -0.000 0.000 0.220 370 L C 2.123 178.973 176.870 -0.032 0.000 1.076 370 L CA 1.485 56.314 54.840 -0.018 0.000 0.772 370 L CB -0.964 41.086 42.059 -0.014 0.000 0.892 370 L HN 0.169 nan 8.230 nan 0.000 0.435 371 L N -1.114 120.095 121.223 -0.024 0.000 2.081 371 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 371 L C 2.478 179.329 176.870 -0.032 0.000 1.080 371 L CA 1.648 56.483 54.840 -0.009 0.000 0.754 371 L CB -0.584 41.485 42.059 0.017 0.000 0.893 371 L HN 0.348 nan 8.230 nan 0.000 0.433 372 I N -0.485 120.038 120.570 -0.079 0.000 2.202 372 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 372 I C 2.856 178.873 176.117 -0.167 0.000 1.091 372 I CA 1.053 62.245 61.300 -0.181 0.000 1.368 372 I CB -0.581 37.222 38.000 -0.328 0.000 1.058 372 I HN 0.210 nan 8.210 nan 0.000 0.410 373 A N 0.459 123.208 122.820 -0.119 0.000 1.873 373 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 373 A C 2.520 180.056 177.584 -0.082 0.000 1.193 373 A CA 2.223 54.202 52.037 -0.096 0.000 0.629 373 A CB -1.409 17.552 19.000 -0.065 0.000 0.826 373 A HN 0.550 nan 8.150 nan 0.000 0.447 374 C N -0.962 118.296 119.300 -0.070 0.000 2.367 374 C HA -0.178 4.282 4.460 -0.000 0.000 0.276 374 C C 2.503 177.457 174.990 -0.060 0.000 1.195 374 C CA 1.559 60.532 59.018 -0.076 0.000 1.756 374 C CB -1.487 26.204 27.740 -0.081 0.000 2.046 374 C HN 0.795 nan 8.230 nan 0.000 0.453 375 D N 0.216 120.603 120.400 -0.022 0.000 2.126 375 D HA -0.175 4.465 4.640 -0.000 0.000 0.190 375 D C 2.183 178.468 176.300 -0.025 0.000 1.001 375 D CA 1.619 55.650 54.000 0.051 0.000 0.841 375 D CB -0.157 40.754 40.800 0.185 0.000 0.949 375 D HN 0.456 nan 8.370 nan 0.000 0.446 376 K N -0.091 120.280 120.400 -0.048 0.000 2.074 376 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 376 K C 2.196 178.711 176.600 -0.143 0.000 1.048 376 K CA 1.040 57.268 56.287 -0.097 0.000 0.926 376 K CB -0.067 32.378 32.500 -0.091 0.000 0.713 376 K HN 0.143 nan 8.250 nan 0.000 0.444 377 K N 1.086 121.422 120.400 -0.106 0.000 1.991 377 K HA -0.131 4.189 4.320 -0.000 0.000 0.212 377 K C 2.256 178.791 176.600 -0.108 0.000 1.049 377 K CA 1.306 57.538 56.287 -0.092 0.000 0.932 377 K CB -0.622 31.838 32.500 -0.067 0.000 0.717 377 K HN 0.180 nan 8.250 nan 0.000 0.441 378 L N 0.932 122.100 121.223 -0.092 0.000 2.081 378 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 378 L C 2.645 179.385 176.870 -0.217 0.000 1.080 378 L CA 1.371 56.183 54.840 -0.047 0.000 0.754 378 L CB -0.513 41.596 42.059 0.083 0.000 0.893 378 L HN 0.357 nan 8.230 nan 0.000 0.433 379 E N 0.612 120.452 120.200 -0.601 0.000 2.077 379 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 379 E C 2.177 178.498 176.600 -0.464 0.000 0.989 379 E CA 1.207 56.902 56.400 -1.174 0.000 0.800 379 E CB 0.001 28.888 29.700 -1.355 0.000 0.746 379 E HN 0.465 nan 8.360 nan 0.000 0.452 380 A N -0.164 122.496 122.820 -0.267 0.000 2.119 380 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 380 A C 1.766 179.303 177.584 -0.078 0.000 1.153 380 A CA 1.209 53.165 52.037 -0.135 0.000 0.692 380 A CB -0.321 18.620 19.000 -0.098 0.000 0.799 380 A HN 0.529 nan 8.150 nan 0.000 0.458 381 G N -1.763 106.995 108.800 -0.070 0.000 2.138 381 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.193 381 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.193 381 G C 0.026 174.922 174.900 -0.006 0.000 0.998 381 G CA 0.314 45.405 45.100 -0.016 0.000 0.668 381 G HN 0.689 nan 8.290 nan 0.000 0.516 382 Q N 0.195 119.983 119.800 -0.019 0.000 2.194 382 Q HA 0.756 5.096 4.340 -0.000 0.000 0.245 382 Q C 0.633 176.639 176.000 0.010 0.000 0.993 382 Q CA -0.001 55.796 55.803 -0.009 0.000 0.930 382 Q CB 1.263 29.985 28.738 -0.025 0.000 1.238 382 Q HN 0.679 nan 8.270 nan 0.000 0.486 383 S N -0.107 115.602 115.700 0.015 0.000 2.621 383 S HA 0.519 4.989 4.470 -0.000 0.000 0.302 383 S C 0.210 174.813 174.600 0.006 0.000 1.093 383 S CA -0.733 57.490 58.200 0.039 0.000 1.017 383 S CB 0.879 64.115 63.200 0.058 0.000 1.077 383 S HN 0.704 nan 8.310 nan 0.000 0.517 384 I N -2.251 118.316 120.570 -0.006 0.000 4.225 384 I HA 0.436 4.606 4.170 -0.000 0.000 0.327 384 I C 1.014 177.103 176.117 -0.047 0.000 1.422 384 I CA -0.218 61.041 61.300 -0.069 0.000 1.150 384 I CB 0.025 37.917 38.000 -0.179 0.000 1.192 384 I HN 0.666 nan 8.210 nan 0.000 0.440 385 D N 3.222 123.636 120.400 0.024 0.000 2.133 385 D HA -0.309 4.331 4.640 -0.000 0.000 0.192 385 D C 1.844 178.153 176.300 0.015 0.000 1.001 385 D CA 2.642 56.670 54.000 0.048 0.000 0.844 385 D CB 0.149 40.988 40.800 0.066 0.000 0.944 385 D HN 0.637 nan 8.370 nan 0.000 0.447 386 D N 0.136 120.539 120.400 0.005 0.000 2.144 386 D HA -0.216 4.424 4.640 -0.000 0.000 0.199 386 D C 2.054 178.347 176.300 -0.011 0.000 0.984 386 D CA 0.889 54.888 54.000 -0.002 0.000 0.834 386 D CB -0.569 40.229 40.800 -0.003 0.000 0.955 386 D HN 0.415 nan 8.370 nan 0.000 0.465 387 M N 0.146 119.732 119.600 -0.023 0.000 2.296 387 M HA 0.007 4.487 4.480 -0.000 0.000 0.265 387 M C 0.777 177.058 176.300 -0.032 0.000 1.064 387 M CA 0.342 55.623 55.300 -0.032 0.000 1.109 387 M CB -0.587 31.984 32.600 -0.049 0.000 1.396 387 M HN -0.095 nan 8.290 nan 0.000 0.430 388 I N 2.269 122.820 120.570 -0.031 0.000 2.668 388 I HA 0.022 4.192 4.170 -0.000 0.000 0.285 388 I C -1.883 174.224 176.117 -0.018 0.000 1.168 388 I CA -1.314 59.971 61.300 -0.026 0.000 1.424 388 I CB -0.446 37.549 38.000 -0.009 0.000 1.377 388 I HN -0.095 nan 8.210 nan 0.000 0.560 389 P HA -0.022 nan 4.420 nan 0.000 0.263 389 P C -0.429 176.862 177.300 -0.014 0.000 1.175 389 P CA 0.052 63.141 63.100 -0.018 0.000 0.761 389 P CB 0.476 32.162 31.700 -0.023 0.000 0.794 390 K N 0.000 120.394 120.400 -0.010 0.000 2.780 390 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 390 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 390 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 390 K HN 0.000 nan 8.250 nan 0.000 0.543