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 2gls_1_G DATA FIRST_RESID 1 DATA SEQUENCE SAEHVLTMLN EHEVKFVDLR FTDTKGKEQH VTIPAHQVNA EFFEEGKMFD DATA SEQUENCE GSSIGGWKGI NESDMVLMPD ASTAVIDPFF ADSTLIIRCD ILEPGTLQGY DATA SEQUENCE DRDPRSIAKR AEDYLRATGI ADTVLFGPEP EFFLFDDIRF GASISGSHVA DATA SEQUENCE IDDIEGAWNS STKYEGGNKG HRPGVKGGYF PVPPVDSAQD IRSEMCLVME DATA SEQUENCE QMGLVVEAHH HEVATAGQNE VATRFNTMTK KADEIQIYKY VVHNVAHRFG DATA SEQUENCE KTATFMPKPM FGDNGSGMHC HMSLAKNGTN LFSGDKYAGL SEQALYYIGG DATA SEQUENCE VIKHAKAINA LANPTTNSYK RLVPGYEAPV MLAYSARNRS ASIRIPVVAS DATA SEQUENCE PKARRIEVRF PDPAANPYLC FAALLMAGLD GIKNKIHPGE PMDKNLYDLP DATA SEQUENCE PEEAKEIPQV AGSLEEALNA LDLDREFLKA GGVFTDEAID AYIALRREED DATA SEQUENCE DRVRMTPHPV EFELYYSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.545 174.600 -0.092 0.000 1.055 1 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 2 A N 1.209 123.838 122.820 -0.319 0.000 1.872 2 A HA 0.098 4.413 4.320 -0.009 0.000 0.214 2 A C 1.802 179.144 177.584 -0.403 0.000 1.187 2 A CA 1.752 53.314 52.037 -0.791 0.000 0.614 2 A CB -1.245 17.114 19.000 -1.069 0.000 0.826 2 A HN 0.812 nan 8.150 nan 0.000 0.442 3 E N -0.211 119.859 120.200 -0.217 0.000 2.136 3 E HA -0.287 4.058 4.350 -0.009 0.000 0.202 3 E C 1.725 178.289 176.600 -0.061 0.000 1.019 3 E CA 1.987 58.328 56.400 -0.098 0.000 0.819 3 E CB -0.681 28.996 29.700 -0.039 0.000 0.739 3 E HN 0.856 nan 8.360 nan 0.000 0.458 4 H N 0.516 119.510 119.070 -0.127 0.000 2.267 4 H HA -0.046 4.504 4.556 -0.009 0.000 0.302 4 H C 2.222 177.512 175.328 -0.064 0.000 1.056 4 H CA 1.963 57.963 56.048 -0.081 0.000 1.269 4 H CB -0.613 29.109 29.762 -0.068 0.000 1.385 4 H HN -0.062 nan 8.280 nan 0.000 0.501 5 V N 0.953 120.776 119.914 -0.151 0.000 2.257 5 V HA -0.371 3.743 4.120 -0.009 0.000 0.257 5 V C 2.809 178.800 176.094 -0.171 0.000 1.077 5 V CA 2.005 64.222 62.300 -0.139 0.000 1.063 5 V CB -0.886 30.872 31.823 -0.108 0.000 0.664 5 V HN 0.433 nan 8.190 nan 0.000 0.450 6 L N 0.291 121.409 121.223 -0.176 0.000 1.997 6 L HA -0.293 4.041 4.340 -0.009 0.000 0.227 6 L C 2.829 179.632 176.870 -0.113 0.000 1.087 6 L CA 3.236 58.011 54.840 -0.107 0.000 0.797 6 L CB -1.918 40.069 42.059 -0.120 0.000 0.902 6 L HN 0.795 nan 8.230 nan 0.000 0.441 7 T N -2.390 112.055 114.554 -0.181 0.000 2.502 7 T HA -0.378 3.966 4.350 -0.009 0.000 0.258 7 T C 1.909 176.519 174.700 -0.150 0.000 1.146 7 T CA 2.203 64.207 62.100 -0.160 0.000 1.208 7 T CB -0.666 68.126 68.868 -0.126 0.000 0.864 7 T HN 0.283 nan 8.240 nan 0.000 0.402 8 M N 0.103 119.549 119.600 -0.257 0.000 2.211 8 M HA -0.217 4.257 4.480 -0.009 0.000 0.244 8 M C 2.088 178.435 176.300 0.078 0.000 1.077 8 M CA 2.035 57.290 55.300 -0.074 0.000 1.053 8 M CB -0.517 31.999 32.600 -0.140 0.000 1.347 8 M HN 0.351 nan 8.290 nan 0.000 0.395 9 L N 0.516 121.742 121.223 0.005 0.000 2.079 9 L HA -0.257 4.078 4.340 -0.009 0.000 0.210 9 L C 2.010 178.898 176.870 0.030 0.000 1.081 9 L CA 1.953 56.814 54.840 0.036 0.000 0.752 9 L CB -1.187 40.891 42.059 0.031 0.000 0.896 9 L HN 0.492 nan 8.230 nan 0.000 0.433 10 N N -1.562 117.134 118.700 -0.006 0.000 2.432 10 N HA -0.101 4.633 4.740 -0.009 0.000 0.174 10 N C 1.607 177.082 175.510 -0.059 0.000 1.037 10 N CA 0.206 53.242 53.050 -0.023 0.000 0.892 10 N CB 0.065 38.534 38.487 -0.030 0.000 1.049 10 N HN 0.140 nan 8.380 nan 0.000 0.442 11 E N 1.448 121.591 120.200 -0.094 0.000 2.136 11 E HA -0.190 4.154 4.350 -0.009 0.000 0.202 11 E C 1.177 177.545 176.600 -0.386 0.000 1.019 11 E CA 1.573 57.813 56.400 -0.267 0.000 0.819 11 E CB -0.218 29.302 29.700 -0.301 0.000 0.739 11 E HN 0.578 nan 8.360 nan 0.000 0.458 12 H N -2.456 116.597 119.070 -0.029 0.000 2.827 12 H HA 0.213 4.763 4.556 -0.009 0.000 0.269 12 H C 0.740 176.056 175.328 -0.020 0.000 1.031 12 H CA 0.623 56.659 56.048 -0.021 0.000 1.202 12 H CB 1.269 31.020 29.762 -0.018 0.000 1.511 12 H HN -0.027 nan 8.280 nan 0.000 0.517 13 E N -0.081 120.158 120.200 0.064 0.000 3.859 13 E HA -0.221 4.124 4.350 -0.009 0.000 0.180 13 E C 0.369 176.981 176.600 0.020 0.000 1.098 13 E CA 1.351 57.767 56.400 0.028 0.000 2.483 13 E CB -1.115 28.603 29.700 0.030 0.000 1.694 13 E HN 0.220 nan 8.360 nan 0.000 0.488 14 V N 0.913 120.844 119.914 0.029 0.000 3.855 14 V HA -0.002 4.112 4.120 -0.009 0.000 0.547 14 V C -1.022 175.029 176.094 -0.072 0.000 0.694 14 V CA 1.843 64.142 62.300 -0.002 0.000 2.115 14 V CB 0.147 31.986 31.823 0.026 0.000 2.500 14 V HN 0.898 nan 8.190 nan 0.000 0.522 15 K N 4.425 124.740 120.400 -0.141 0.000 2.578 15 K HA 0.719 5.033 4.320 -0.009 0.000 0.269 15 K C -0.529 175.925 176.600 -0.245 0.000 0.941 15 K CA -0.094 55.948 56.287 -0.409 0.000 0.847 15 K CB 0.750 32.743 32.500 -0.846 0.000 1.397 15 K HN 1.898 nan 8.250 nan 0.000 0.422 16 F N -1.164 118.791 119.950 0.008 0.000 2.183 16 F HA -0.198 4.323 4.527 -0.009 0.000 0.318 16 F C -0.518 175.310 175.800 0.046 0.000 1.287 16 F CA -0.507 57.519 58.000 0.044 0.000 0.912 16 F CB -0.492 38.627 39.000 0.199 0.000 4.135 16 F HN 0.458 nan 8.300 nan 0.000 0.138 17 V N 2.758 122.823 119.914 0.252 0.000 2.739 17 V HA 0.508 4.622 4.120 -0.009 0.000 0.293 17 V C -0.995 175.185 176.094 0.144 0.000 1.199 17 V CA 0.483 62.919 62.300 0.227 0.000 0.931 17 V CB 1.548 33.510 31.823 0.231 0.000 1.052 17 V HN 1.082 nan 8.190 nan 0.000 0.441 18 D N 5.376 125.649 120.400 -0.213 0.000 2.192 18 D HA -0.015 4.620 4.640 -0.009 0.000 0.054 18 D C 0.332 175.920 176.300 -1.186 0.000 1.440 18 D CA 0.351 53.568 54.000 -1.305 0.000 1.003 18 D CB -0.057 40.222 40.800 -0.869 0.000 2.941 18 D HN 1.394 nan 8.370 nan 0.000 0.201 19 L N 3.250 124.043 121.223 -0.717 0.000 3.819 19 L HA 0.021 4.355 4.340 -0.009 0.000 0.439 19 L C 0.158 176.816 176.870 -0.353 0.000 0.914 19 L CA 1.180 55.750 54.840 -0.451 0.000 0.756 19 L CB -0.906 40.943 42.059 -0.351 0.000 1.225 19 L HN 0.759 nan 8.230 nan 0.000 0.806 20 R N 3.393 123.811 120.500 -0.136 0.000 1.002 20 R HA -0.157 4.177 4.340 -0.009 0.000 0.430 20 R C -0.817 175.598 176.300 0.192 0.000 1.355 20 R CA 1.045 57.124 56.100 -0.034 0.000 1.047 20 R CB -1.323 28.846 30.300 -0.219 0.000 3.187 20 R HN 0.887 nan 8.270 nan 0.000 0.514 21 F N -0.676 119.271 119.950 -0.006 0.000 1.897 21 F HA 0.000 4.522 4.527 -0.009 0.000 0.235 21 F C 0.817 176.595 175.800 -0.036 0.000 1.286 21 F CA 0.027 58.013 58.000 -0.023 0.000 1.175 21 F CB 0.210 39.202 39.000 -0.015 0.000 2.109 21 F HN 0.541 nan 8.300 nan 0.000 0.103 22 T N 1.458 116.096 114.554 0.139 0.000 2.652 22 T HA 0.371 4.716 4.350 -0.009 0.000 0.319 22 T C -1.362 173.394 174.700 0.093 0.000 1.029 22 T CA 0.315 62.436 62.100 0.036 0.000 0.990 22 T CB 0.498 69.359 68.868 -0.011 0.000 1.098 22 T HN 0.458 nan 8.240 nan 0.000 0.520 23 D N -1.061 119.398 120.400 0.098 0.000 2.414 23 D HA 0.131 4.765 4.640 -0.009 0.000 0.187 23 D C -0.429 175.944 176.300 0.121 0.000 1.255 23 D CA -0.634 53.438 54.000 0.121 0.000 0.825 23 D CB -0.649 40.237 40.800 0.144 0.000 1.912 23 D HN 0.423 nan 8.370 nan 0.000 0.530 24 T N 1.565 116.178 114.554 0.098 0.000 2.636 24 T HA -0.039 4.305 4.350 -0.009 0.000 0.348 24 T C 1.555 176.319 174.700 0.107 0.000 1.076 24 T CA -0.346 61.807 62.100 0.090 0.000 1.064 24 T CB 0.644 69.554 68.868 0.071 0.000 0.995 24 T HN 0.318 nan 8.240 nan 0.000 0.547 25 K N 0.798 121.260 120.400 0.103 0.000 2.281 25 K HA -0.064 4.250 4.320 -0.009 0.000 0.203 25 K C 2.136 178.838 176.600 0.169 0.000 1.046 25 K CA 1.425 57.805 56.287 0.155 0.000 0.938 25 K CB -1.006 31.594 32.500 0.166 0.000 0.737 25 K HN 0.776 nan 8.250 nan 0.000 0.458 26 G N -0.146 108.722 108.800 0.113 0.000 2.664 26 G HA2 0.035 3.989 3.960 -0.009 0.000 0.216 26 G HA3 0.035 3.989 3.960 -0.009 0.000 0.216 26 G C 0.044 174.985 174.900 0.068 0.000 1.243 26 G CA 0.071 45.227 45.100 0.093 0.000 0.859 26 G HN 0.097 nan 8.290 nan 0.000 0.574 27 K N -0.460 119.977 120.400 0.061 0.000 2.774 27 K HA 0.129 4.443 4.320 -0.009 0.000 0.283 27 K C -1.243 175.393 176.600 0.060 0.000 1.050 27 K CA -0.719 55.596 56.287 0.045 0.000 0.872 27 K CB 1.885 34.403 32.500 0.031 0.000 1.434 27 K HN 0.326 nan 8.250 nan 0.000 0.372 28 E N 1.830 122.069 120.200 0.064 0.000 2.168 28 E HA -0.250 4.094 4.350 -0.009 0.000 0.366 28 E C -1.123 175.513 176.600 0.060 0.000 0.676 28 E CA 1.528 57.973 56.400 0.074 0.000 1.332 28 E CB 0.324 30.080 29.700 0.093 0.000 0.549 28 E HN 0.317 nan 8.360 nan 0.000 0.403 29 Q N 1.427 121.265 119.800 0.063 0.000 2.522 29 Q HA 0.402 4.737 4.340 -0.009 0.000 0.285 29 Q C -1.190 174.844 176.000 0.057 0.000 0.982 29 Q CA -0.643 55.165 55.803 0.008 0.000 0.805 29 Q CB 1.969 30.717 28.738 0.017 0.000 1.457 29 Q HN 0.814 nan 8.270 nan 0.000 0.394 30 H N -2.444 116.619 119.070 -0.012 0.000 2.990 30 H HA 0.870 5.421 4.556 -0.010 0.000 0.343 30 H C -1.491 173.784 175.328 -0.088 0.000 1.270 30 H CA -0.885 55.086 56.048 -0.128 0.000 1.118 30 H CB 1.071 30.626 29.762 -0.346 0.000 1.861 30 H HN 0.303 nan 8.280 nan 0.000 0.544 31 V N 0.808 120.851 119.914 0.215 0.000 3.012 31 V HA 0.529 4.644 4.120 -0.009 0.000 0.307 31 V C -0.661 175.439 176.094 0.010 0.000 1.166 31 V CA -0.653 61.785 62.300 0.231 0.000 0.974 31 V CB 2.403 34.373 31.823 0.245 0.000 1.040 31 V HN 1.067 nan 8.190 nan 0.000 0.428 32 T N 4.986 119.534 114.554 -0.010 0.000 2.797 32 T HA 0.629 4.974 4.350 -0.009 0.000 0.279 32 T C -0.647 174.070 174.700 0.030 0.000 0.991 32 T CA -0.375 61.676 62.100 -0.082 0.000 0.979 32 T CB 1.332 70.058 68.868 -0.237 0.000 0.943 32 T HN 0.286 nan 8.240 nan 0.000 0.444 33 I N 4.748 125.378 120.570 0.101 0.000 2.404 33 I HA 0.385 4.549 4.170 -0.009 0.000 0.293 33 I C -2.283 173.883 176.117 0.081 0.000 0.992 33 I CA -3.110 58.226 61.300 0.060 0.000 1.149 33 I CB 1.979 39.992 38.000 0.021 0.000 1.315 33 I HN 0.326 nan 8.210 nan 0.000 0.446 34 P HA 0.054 nan 4.420 nan 0.000 0.266 34 P C 0.546 177.665 177.300 -0.302 0.000 1.195 34 P CA -0.016 63.007 63.100 -0.129 0.000 0.768 34 P CB 0.621 32.078 31.700 -0.405 0.000 0.838 35 A N 3.852 126.497 122.820 -0.291 0.000 1.915 35 A HA -0.287 4.027 4.320 -0.009 0.000 0.220 35 A C 1.513 179.017 177.584 -0.134 0.000 1.198 35 A CA 2.321 54.249 52.037 -0.181 0.000 0.647 35 A CB -2.050 16.845 19.000 -0.174 0.000 0.825 35 A HN 0.809 nan 8.150 nan 0.000 0.456 36 H N -2.162 116.867 119.070 -0.067 0.000 4.542 36 H HA -0.050 4.500 4.556 -0.009 0.000 0.293 36 H C 1.447 176.717 175.328 -0.097 0.000 0.934 36 H CA 0.492 56.505 56.048 -0.059 0.000 0.795 36 H CB -0.470 29.264 29.762 -0.047 0.000 2.058 36 H HN 0.383 nan 8.280 nan 0.000 1.431 37 Q N -1.010 118.836 119.800 0.077 0.000 1.788 37 Q HA -0.250 4.084 4.340 -0.009 0.000 0.152 37 Q C 0.447 176.262 176.000 -0.308 0.000 0.891 37 Q CA 1.591 57.328 55.803 -0.109 0.000 1.608 37 Q CB -1.822 26.798 28.738 -0.197 0.000 1.872 37 Q HN 0.378 nan 8.270 nan 0.000 0.723 38 V N 2.629 122.354 119.914 -0.315 0.000 2.686 38 V HA 0.197 4.312 4.120 -0.009 0.000 0.295 38 V C 1.100 177.258 176.094 0.105 0.000 1.055 38 V CA 0.944 63.052 62.300 -0.320 0.000 1.050 38 V CB 1.062 32.851 31.823 -0.056 0.000 0.984 38 V HN 0.706 nan 8.190 nan 0.000 0.482 39 N N 2.674 121.625 118.700 0.417 0.000 3.361 39 N HA 0.232 4.966 4.740 -0.009 0.000 0.153 39 N C -0.326 175.431 175.510 0.411 0.000 1.094 39 N CA -0.093 53.165 53.050 0.348 0.000 2.730 39 N CB -0.380 38.214 38.487 0.178 0.000 1.175 39 N HN 1.292 nan 8.380 nan 0.000 0.776 40 A N 0.055 123.285 122.820 0.684 0.000 2.431 40 A HA 0.055 4.370 4.320 -0.009 0.000 0.685 40 A C 0.638 178.385 177.584 0.272 0.000 0.140 40 A CA 1.394 53.681 52.037 0.415 0.000 0.038 40 A CB -1.285 17.847 19.000 0.221 0.000 3.966 40 A HN 0.933 nan 8.150 nan 0.000 0.547 41 E N 0.257 120.578 120.200 0.202 0.000 3.597 41 E HA -0.205 4.139 4.350 -0.009 0.000 0.153 41 E C 0.869 177.532 176.600 0.105 0.000 0.891 41 E CA 2.169 58.649 56.400 0.133 0.000 2.817 41 E CB -1.764 28.035 29.700 0.165 0.000 1.438 41 E HN 1.584 nan 8.360 nan 0.000 0.656 42 F N 0.758 120.715 119.950 0.011 0.000 2.027 42 F HA -0.247 4.275 4.527 -0.009 0.000 0.297 42 F C 2.093 177.740 175.800 -0.255 0.000 1.129 42 F CA 2.466 60.392 58.000 -0.124 0.000 1.195 42 F CB -0.324 38.602 39.000 -0.124 0.000 0.960 42 F HN 0.190 nan 8.300 nan 0.000 0.485 43 F N 0.172 120.028 119.950 -0.156 0.000 2.269 43 F HA -0.145 4.377 4.527 -0.009 0.000 0.301 43 F C 2.252 177.945 175.800 -0.177 0.000 1.082 43 F CA 1.529 59.385 58.000 -0.240 0.000 1.360 43 F CB -0.301 38.666 39.000 -0.054 0.000 1.041 43 F HN 0.064 nan 8.300 nan 0.000 0.512 44 E N -0.249 119.963 120.200 0.020 0.000 2.340 44 E HA -0.020 4.324 4.350 -0.009 0.000 0.198 44 E C 1.384 177.963 176.600 -0.035 0.000 0.961 44 E CA 0.650 57.056 56.400 0.010 0.000 0.905 44 E CB 0.106 29.838 29.700 0.052 0.000 0.884 44 E HN 0.564 nan 8.360 nan 0.000 0.491 45 E N -1.757 118.412 120.200 -0.053 0.000 2.572 45 E HA 0.378 4.723 4.350 -0.009 0.000 0.220 45 E C 0.936 177.488 176.600 -0.080 0.000 0.945 45 E CA 0.118 56.492 56.400 -0.044 0.000 1.070 45 E CB 0.808 30.508 29.700 -0.000 0.000 1.090 45 E HN 0.115 nan 8.360 nan 0.000 0.506 46 G N 1.280 109.975 108.800 -0.175 0.000 2.642 46 G HA2 -0.206 3.748 3.960 -0.009 0.000 0.231 46 G HA3 -0.206 3.748 3.960 -0.009 0.000 0.231 46 G C -0.781 174.098 174.900 -0.035 0.000 1.338 46 G CA -0.237 44.718 45.100 -0.241 0.000 0.883 46 G HN 0.079 nan 8.290 nan 0.000 0.570 47 K N -0.196 120.202 120.400 -0.002 0.000 2.482 47 K HA 0.722 5.037 4.320 -0.009 0.000 0.257 47 K C 0.091 176.749 176.600 0.096 0.000 0.969 47 K CA -0.605 55.746 56.287 0.106 0.000 0.842 47 K CB 1.897 34.506 32.500 0.181 0.000 1.359 47 K HN 1.113 nan 8.250 nan 0.000 0.441 48 M N 1.393 121.082 119.600 0.148 0.000 2.470 48 M HA 0.544 5.019 4.480 -0.009 0.000 0.285 48 M C -1.459 175.040 176.300 0.332 0.000 1.213 48 M CA -0.726 54.728 55.300 0.258 0.000 0.901 48 M CB 2.096 34.783 32.600 0.145 0.000 1.718 48 M HN 0.596 nan 8.290 nan 0.000 0.469 49 F N -0.066 119.893 119.950 0.014 0.000 3.043 49 F HA 0.922 5.443 4.527 -0.010 0.000 0.357 49 F C -1.090 174.718 175.800 0.013 0.000 1.302 49 F CA -0.854 57.160 58.000 0.023 0.000 1.069 49 F CB 0.936 39.960 39.000 0.039 0.000 1.539 49 F HN 0.737 nan 8.300 nan 0.000 0.505 50 D N -0.133 119.771 120.400 -0.826 0.000 2.781 50 D HA 0.398 5.033 4.640 -0.009 0.000 0.295 50 D C 0.490 176.388 176.300 -0.670 0.000 1.143 50 D CA -0.133 53.413 54.000 -0.758 0.000 1.076 50 D CB 0.697 41.332 40.800 -0.275 0.000 1.444 50 D HN 0.919 nan 8.370 nan 0.000 0.567 51 G N -0.157 108.476 108.800 -0.277 0.000 2.338 51 G HA2 0.127 4.081 3.960 -0.009 0.000 1.024 51 G HA3 0.127 4.081 3.960 -0.009 0.000 1.024 51 G C -0.286 174.576 174.900 -0.064 0.000 1.090 51 G CA 1.664 46.721 45.100 -0.073 0.000 1.646 51 G HN 1.397 nan 8.290 nan 0.000 0.929 52 S N -2.927 112.743 115.700 -0.050 0.000 3.131 52 S HA 0.063 4.527 4.470 -0.009 0.000 0.767 52 S C 0.650 175.246 174.600 -0.006 0.000 0.744 52 S CA 0.865 59.052 58.200 -0.021 0.000 1.466 52 S CB -1.413 61.794 63.200 0.011 0.000 1.035 52 S HN 2.147 nan 8.310 nan 0.000 0.730 53 S N -0.739 114.937 115.700 -0.041 0.000 1.505 53 S HA -0.069 4.395 4.470 -0.009 0.000 0.248 53 S C -0.278 174.279 174.600 -0.073 0.000 1.017 53 S CA 0.193 58.371 58.200 -0.037 0.000 1.104 53 S CB -1.000 62.204 63.200 0.007 0.000 1.310 53 S HN 2.048 nan 8.310 nan 0.000 0.531 54 I N -1.751 118.730 120.570 -0.148 0.000 2.715 54 I HA 0.671 4.836 4.170 -0.009 0.000 0.278 54 I C -0.561 175.214 176.117 -0.569 0.000 1.388 54 I CA 0.236 61.388 61.300 -0.246 0.000 1.129 54 I CB 0.782 38.666 38.000 -0.194 0.000 1.422 54 I HN 0.507 nan 8.210 nan 0.000 0.436 55 G N 2.959 111.387 108.800 -0.621 0.000 2.433 55 G HA2 0.637 4.591 3.960 -0.009 0.000 0.306 55 G HA3 0.637 4.591 3.960 -0.009 0.000 0.306 55 G C -1.261 173.435 174.900 -0.340 0.000 1.627 55 G CA -0.060 44.413 45.100 -1.044 0.000 0.893 55 G HN 1.145 nan 8.290 nan 0.000 0.648 56 G N 0.098 108.831 108.800 -0.112 0.000 2.643 56 G HA2 0.824 4.778 3.960 -0.009 0.000 0.305 56 G HA3 0.824 4.778 3.960 -0.009 0.000 0.305 56 G C -0.368 174.609 174.900 0.129 0.000 1.387 56 G CA 0.369 45.506 45.100 0.062 0.000 0.982 56 G HN 2.383 nan 8.290 nan 0.000 0.501 57 W N 2.722 124.076 121.300 0.090 0.000 3.078 57 W HA -0.208 4.446 4.660 -0.009 0.000 0.195 57 W C -0.189 176.373 176.519 0.071 0.000 0.640 57 W CA -0.482 56.900 57.345 0.063 0.000 0.459 57 W CB -0.395 29.091 29.460 0.045 0.000 2.859 57 W HN 0.738 nan 8.180 nan 0.000 0.416 58 K N 2.325 122.953 120.400 0.380 0.000 2.174 58 K HA 0.202 4.517 4.320 -0.009 0.000 0.247 58 K C 1.378 177.720 176.600 -0.429 0.000 1.056 58 K CA 1.129 57.469 56.287 0.088 0.000 0.799 58 K CB -0.776 31.915 32.500 0.317 0.000 1.066 58 K HN 1.516 nan 8.250 nan 0.000 0.530 59 G N 1.465 110.179 108.800 -0.143 0.000 2.629 59 G HA2 -0.183 3.772 3.960 -0.009 0.000 0.334 59 G HA3 -0.183 3.772 3.960 -0.009 0.000 0.334 59 G C -0.234 174.473 174.900 -0.321 0.000 0.208 59 G CA 0.287 45.294 45.100 -0.154 0.000 1.166 59 G HN 0.267 nan 8.290 nan 0.000 0.475 60 I N 2.663 122.968 120.570 -0.442 0.000 2.502 60 I HA 0.187 4.351 4.170 -0.009 0.000 0.276 60 I C 0.450 176.322 176.117 -0.408 0.000 1.057 60 I CA -1.548 59.395 61.300 -0.595 0.000 1.163 60 I CB 0.454 37.786 38.000 -1.113 0.000 1.288 60 I HN 0.434 nan 8.210 nan 0.000 0.479 61 N N 4.888 123.411 118.700 -0.294 0.000 2.467 61 N HA 0.340 5.074 4.740 -0.009 0.000 0.262 61 N C -0.623 174.731 175.510 -0.260 0.000 1.234 61 N CA -0.305 52.590 53.050 -0.258 0.000 0.952 61 N CB 1.081 39.483 38.487 -0.141 0.000 1.158 61 N HN 0.435 nan 8.380 nan 0.000 0.463 62 E N 0.176 120.211 120.200 -0.276 0.000 2.256 62 E HA 0.179 4.524 4.350 -0.009 0.000 0.268 62 E C -0.908 175.796 176.600 0.172 0.000 0.877 62 E CA -0.737 55.624 56.400 -0.065 0.000 0.757 62 E CB 1.614 31.291 29.700 -0.039 0.000 1.183 62 E HN 0.489 nan 8.360 nan 0.000 0.418 63 S N 1.889 117.647 115.700 0.096 0.000 2.573 63 S HA 0.114 4.578 4.470 -0.009 0.000 0.277 63 S C -0.165 174.498 174.600 0.105 0.000 1.346 63 S CA -0.525 57.721 58.200 0.078 0.000 1.034 63 S CB 0.626 63.830 63.200 0.008 0.000 0.879 63 S HN 0.485 nan 8.310 nan 0.000 0.528 64 D N 1.587 121.996 120.400 0.015 0.000 2.446 64 D HA 0.175 4.809 4.640 -0.009 0.000 0.251 64 D C -0.350 175.822 176.300 -0.212 0.000 1.137 64 D CA -0.381 53.549 54.000 -0.116 0.000 0.890 64 D CB 0.766 41.457 40.800 -0.183 0.000 1.071 64 D HN 0.448 nan 8.370 nan 0.000 0.528 65 M N 3.365 122.849 119.600 -0.193 0.000 3.698 65 M HA 0.004 4.478 4.480 -0.009 0.000 0.183 65 M C 0.054 176.138 176.300 -0.360 0.000 1.633 65 M CA 0.001 55.156 55.300 -0.242 0.000 1.740 65 M CB -0.722 31.781 32.600 -0.163 0.000 1.191 65 M HN 0.143 nan 8.290 nan 0.000 0.535 66 V N 3.290 122.871 119.914 -0.554 0.000 3.215 66 V HA -0.225 3.889 4.120 -0.009 0.000 0.260 66 V C 0.405 176.203 176.094 -0.493 0.000 0.981 66 V CA 0.654 62.493 62.300 -0.768 0.000 1.127 66 V CB -2.023 28.784 31.823 -1.694 0.000 0.736 66 V HN 0.683 nan 8.190 nan 0.000 0.436 67 L N 2.168 123.214 121.223 -0.296 0.000 2.311 67 L HA 0.797 5.131 4.340 -0.009 0.000 0.245 67 L C 0.586 177.425 176.870 -0.052 0.000 1.181 67 L CA -1.118 53.636 54.840 -0.144 0.000 1.167 67 L CB 0.751 42.727 42.059 -0.139 0.000 1.646 67 L HN 0.295 nan 8.230 nan 0.000 0.491 68 M N -0.389 119.197 119.600 -0.024 0.000 2.076 68 M HA -0.152 4.323 4.480 -0.009 0.000 0.189 68 M C -1.850 174.480 176.300 0.050 0.000 0.418 68 M CA 0.413 55.719 55.300 0.009 0.000 0.384 68 M CB -1.740 30.860 32.600 -0.001 0.000 0.983 68 M HN 0.474 nan 8.290 nan 0.000 0.940 69 P HA -0.039 nan 4.420 nan 0.000 0.269 69 P C -0.147 177.237 177.300 0.140 0.000 1.601 69 P CA 0.614 63.837 63.100 0.205 0.000 0.831 69 P CB -0.068 31.870 31.700 0.397 0.000 1.688 70 D N -0.329 120.126 120.400 0.092 0.000 3.105 70 D HA 0.038 4.673 4.640 -0.009 0.000 0.291 70 D C 1.007 177.348 176.300 0.069 0.000 1.218 70 D CA 0.039 54.077 54.000 0.063 0.000 1.029 70 D CB -1.045 39.773 40.800 0.030 0.000 1.207 70 D HN -0.016 nan 8.370 nan 0.000 0.437 71 A N 1.113 123.968 122.820 0.059 0.000 3.092 71 A HA 0.396 4.710 4.320 -0.009 0.000 0.278 71 A C 0.145 177.776 177.584 0.079 0.000 1.956 71 A CA 0.089 52.160 52.037 0.058 0.000 1.501 71 A CB -1.231 17.798 19.000 0.049 0.000 0.977 71 A HN 0.310 nan 8.150 nan 0.000 0.607 72 S N -0.034 115.718 115.700 0.087 0.000 2.546 72 S HA 0.845 5.310 4.470 -0.009 0.000 0.272 72 S C -0.579 174.068 174.600 0.078 0.000 1.140 72 S CA 0.057 58.322 58.200 0.109 0.000 0.920 72 S CB 1.858 65.151 63.200 0.153 0.000 1.083 72 S HN 1.690 nan 8.310 nan 0.000 0.476 73 T N -1.025 113.561 114.554 0.054 0.000 2.770 73 T HA 0.677 5.021 4.350 -0.009 0.000 0.323 73 T C -1.257 173.422 174.700 -0.036 0.000 1.683 73 T CA -0.395 61.707 62.100 0.004 0.000 1.024 73 T CB 0.732 69.603 68.868 0.005 0.000 1.557 73 T HN 1.834 nan 8.240 nan 0.000 0.494 74 A N 2.019 124.779 122.820 -0.100 0.000 2.302 74 A HA 0.644 4.958 4.320 -0.009 0.000 0.295 74 A C 0.346 177.881 177.584 -0.083 0.000 1.235 74 A CA -0.538 51.420 52.037 -0.131 0.000 0.876 74 A CB 0.060 18.905 19.000 -0.258 0.000 1.133 74 A HN 1.037 nan 8.150 nan 0.000 0.533 75 V N 5.158 125.032 119.914 -0.066 0.000 2.479 75 V HA 0.052 4.166 4.120 -0.009 0.000 0.281 75 V C 0.546 176.629 176.094 -0.019 0.000 1.031 75 V CA -0.083 62.208 62.300 -0.015 0.000 1.038 75 V CB -0.289 31.529 31.823 -0.010 0.000 0.981 75 V HN 0.733 nan 8.190 nan 0.000 0.478 76 I N 4.416 124.996 120.570 0.018 0.000 3.233 76 I HA 0.283 4.447 4.170 -0.009 0.000 0.231 76 I C 1.178 177.298 176.117 0.005 0.000 1.255 76 I CA 0.035 61.327 61.300 -0.013 0.000 0.809 76 I CB -0.315 37.688 38.000 0.005 0.000 1.688 76 I HN 0.865 nan 8.210 nan 0.000 0.910 77 D N -2.264 118.130 120.400 -0.009 0.000 4.846 77 D HA -0.166 4.469 4.640 -0.009 0.000 0.139 77 D C -2.009 174.292 176.300 0.001 0.000 0.655 77 D CA 0.519 54.527 54.000 0.013 0.000 1.183 77 D CB -3.067 37.737 40.800 0.006 0.000 0.735 77 D HN 0.416 nan 8.370 nan 0.000 0.572 78 P HA -0.049 nan 4.420 nan 0.000 0.259 78 P C 1.157 178.169 177.300 -0.480 0.000 1.155 78 P CA 0.676 63.775 63.100 -0.002 0.000 0.759 78 P CB -0.324 31.401 31.700 0.042 0.000 0.753 79 F N 2.252 122.127 119.950 -0.125 0.000 2.296 79 F HA -0.312 4.210 4.527 -0.010 0.000 0.283 79 F C 0.692 176.191 175.800 -0.502 0.000 1.155 79 F CA 0.868 58.623 58.000 -0.409 0.000 1.376 79 F CB -1.901 36.779 39.000 -0.533 0.000 0.876 79 F HN 0.061 nan 8.300 nan 0.000 0.536 80 F N 0.812 120.538 119.950 -0.373 0.000 2.399 80 F HA 0.671 5.192 4.527 -0.009 0.000 0.334 80 F C 0.859 176.313 175.800 -0.576 0.000 1.097 80 F CA -1.439 56.486 58.000 -0.124 0.000 1.076 80 F CB 0.414 39.815 39.000 0.668 0.000 1.162 80 F HN 0.409 nan 8.300 nan 0.000 0.495 81 A N 2.294 125.066 122.820 -0.079 0.000 2.583 81 A HA 0.366 4.680 4.320 -0.009 0.000 0.231 81 A C -0.471 177.069 177.584 -0.073 0.000 1.065 81 A CA 0.229 52.199 52.037 -0.112 0.000 0.760 81 A CB -0.275 18.713 19.000 -0.019 0.000 1.001 81 A HN 0.825 nan 8.150 nan 0.000 0.509 82 D N -0.476 119.883 120.400 -0.068 0.000 2.706 82 D HA 0.173 4.807 4.640 -0.009 0.000 0.229 82 D C -1.068 175.232 176.300 0.001 0.000 1.145 82 D CA -0.322 53.699 54.000 0.035 0.000 0.746 82 D CB 0.067 40.964 40.800 0.162 0.000 2.093 82 D HN 0.250 nan 8.370 nan 0.000 0.473 83 S N 0.796 116.529 115.700 0.055 0.000 2.405 83 S HA 0.373 4.838 4.470 -0.009 0.000 0.291 83 S C 0.027 174.694 174.600 0.112 0.000 1.137 83 S CA -0.295 57.947 58.200 0.069 0.000 1.061 83 S CB -0.034 63.235 63.200 0.115 0.000 1.001 83 S HN 0.473 nan 8.310 nan 0.000 0.507 84 T N 5.441 120.025 114.554 0.050 0.000 2.799 84 T HA 0.363 4.708 4.350 -0.009 0.000 0.296 84 T C -0.477 174.337 174.700 0.190 0.000 0.947 84 T CA -0.437 61.698 62.100 0.059 0.000 1.141 84 T CB -0.259 68.561 68.868 -0.081 0.000 0.891 84 T HN 0.467 nan 8.240 nan 0.000 0.533 85 L N 7.698 129.163 121.223 0.402 0.000 2.427 85 L HA 0.520 4.854 4.340 -0.009 0.000 0.264 85 L C -0.248 176.725 176.870 0.171 0.000 0.989 85 L CA -1.198 53.787 54.840 0.241 0.000 0.865 85 L CB 0.087 42.289 42.059 0.238 0.000 1.209 85 L HN 0.562 nan 8.230 nan 0.000 0.430 86 I N 2.856 123.506 120.570 0.133 0.000 3.591 86 I HA 0.096 4.260 4.170 -0.009 0.000 0.206 86 I C 0.418 176.425 176.117 -0.185 0.000 1.403 86 I CA 0.080 61.414 61.300 0.056 0.000 0.995 86 I CB -0.671 37.347 38.000 0.029 0.000 1.582 86 I HN 0.486 nan 8.210 nan 0.000 0.892 87 I N -0.219 120.244 120.570 -0.178 0.000 2.841 87 I HA 0.335 4.499 4.170 -0.009 0.000 0.298 87 I C -0.234 175.786 176.117 -0.163 0.000 1.304 87 I CA -0.639 60.506 61.300 -0.257 0.000 1.019 87 I CB 1.808 39.569 38.000 -0.398 0.000 1.282 87 I HN 0.617 nan 8.210 nan 0.000 0.432 88 R N 3.416 123.818 120.500 -0.162 0.000 2.296 88 R HA 0.411 4.745 4.340 -0.009 0.000 0.327 88 R C 0.130 176.358 176.300 -0.120 0.000 1.137 88 R CA 0.015 56.035 56.100 -0.134 0.000 1.020 88 R CB 0.159 30.389 30.300 -0.118 0.000 1.110 88 R HN 0.903 nan 8.270 nan 0.000 0.499 89 C N 1.547 120.779 119.300 -0.113 0.000 0.170 89 C HA -0.265 4.190 4.460 -0.009 0.000 0.017 89 C C 1.018 175.981 174.990 -0.046 0.000 0.171 89 C CA 0.986 59.966 59.018 -0.062 0.000 0.499 89 C CB -0.278 27.436 27.740 -0.044 0.000 3.212 89 C HN 0.835 nan 8.230 nan 0.000 1.118 90 D N 0.455 120.870 120.400 0.025 0.000 2.424 90 D HA 0.369 5.003 4.640 -0.009 0.000 0.220 90 D C 0.661 176.977 176.300 0.026 0.000 1.150 90 D CA 0.241 54.295 54.000 0.090 0.000 0.831 90 D CB 0.050 40.999 40.800 0.248 0.000 0.981 90 D HN 0.489 nan 8.370 nan 0.000 0.500 91 I N 0.743 121.301 120.570 -0.020 0.000 6.622 91 I HA -0.399 3.766 4.170 -0.009 0.000 0.100 91 I C 0.992 177.102 176.117 -0.012 0.000 1.323 91 I CA 0.793 62.073 61.300 -0.032 0.000 2.062 91 I CB -0.526 37.447 38.000 -0.045 0.000 2.540 91 I HN 0.175 nan 8.210 nan 0.000 0.254 92 L N -1.315 119.896 121.223 -0.021 0.000 2.546 92 L HA 0.433 4.768 4.340 -0.009 0.000 0.182 92 L C 1.135 177.979 176.870 -0.043 0.000 1.167 92 L CA 1.435 56.258 54.840 -0.028 0.000 0.845 92 L CB -0.066 41.971 42.059 -0.036 0.000 1.134 92 L HN 0.710 nan 8.230 nan 0.000 0.500 93 E N -1.634 118.540 120.200 -0.042 0.000 2.970 93 E HA 0.170 4.514 4.350 -0.009 0.000 0.118 93 E C -2.132 174.447 176.600 -0.035 0.000 1.977 93 E CA 0.770 57.141 56.400 -0.049 0.000 1.144 93 E CB -0.754 28.899 29.700 -0.078 0.000 1.592 93 E HN 0.110 nan 8.360 nan 0.000 0.809 94 P HA 0.072 nan 4.420 nan 0.000 0.217 94 P C 1.367 178.655 177.300 -0.020 0.000 1.154 94 P CA 1.925 65.012 63.100 -0.022 0.000 0.841 94 P CB -0.082 31.607 31.700 -0.019 0.000 0.790 95 G N 0.667 109.454 108.800 -0.023 0.000 2.491 95 G HA2 -0.222 3.732 3.960 -0.009 0.000 0.218 95 G HA3 -0.222 3.732 3.960 -0.009 0.000 0.218 95 G C 0.395 175.282 174.900 -0.021 0.000 1.180 95 G CA 2.561 47.650 45.100 -0.019 0.000 0.774 95 G HN 0.596 nan 8.290 nan 0.000 0.562 96 T N -2.555 111.984 114.554 -0.026 0.000 3.386 96 T HA 0.023 4.368 4.350 -0.009 0.000 0.422 96 T C 0.050 174.732 174.700 -0.030 0.000 0.767 96 T CA 1.003 63.086 62.100 -0.028 0.000 2.225 96 T CB -2.013 66.838 68.868 -0.029 0.000 1.714 96 T HN 1.165 nan 8.240 nan 0.000 0.727 97 L N -1.146 120.060 121.223 -0.029 0.000 3.429 97 L HA 0.525 4.860 4.340 -0.009 0.000 0.222 97 L C 0.693 177.544 176.870 -0.032 0.000 1.740 97 L CA -0.618 54.203 54.840 -0.033 0.000 1.801 97 L CB -0.311 41.731 42.059 -0.028 0.000 1.764 97 L HN 0.522 nan 8.230 nan 0.000 0.566 98 Q N 2.220 122.001 119.800 -0.031 0.000 2.318 98 Q HA 0.259 4.593 4.340 -0.009 0.000 0.270 98 Q C 0.253 176.255 176.000 0.003 0.000 1.237 98 Q CA 0.314 56.100 55.803 -0.028 0.000 0.937 98 Q CB -0.039 28.681 28.738 -0.030 0.000 1.375 98 Q HN 0.561 nan 8.270 nan 0.000 0.452 99 G N 3.939 112.748 108.800 0.014 0.000 2.341 99 G HA2 -0.218 3.736 3.960 -0.009 0.000 0.231 99 G HA3 -0.218 3.736 3.960 -0.009 0.000 0.231 99 G C -0.361 174.609 174.900 0.115 0.000 1.206 99 G CA -0.079 45.062 45.100 0.069 0.000 0.865 99 G HN 0.841 nan 8.290 nan 0.000 0.515 100 Y N 1.021 121.296 120.300 -0.042 0.000 2.650 100 Y HA 0.206 4.750 4.550 -0.009 0.000 0.331 100 Y C 0.534 176.417 175.900 -0.029 0.000 1.165 100 Y CA -0.189 57.875 58.100 -0.059 0.000 1.473 100 Y CB 0.508 38.907 38.460 -0.102 0.000 1.224 100 Y HN 0.615 nan 8.280 nan 0.000 0.533 101 D N 3.488 123.924 120.400 0.061 0.000 2.870 101 D HA -0.244 4.390 4.640 -0.009 0.000 0.228 101 D C 0.046 176.363 176.300 0.028 0.000 1.147 101 D CA 1.454 55.453 54.000 -0.001 0.000 0.757 101 D CB -0.785 39.950 40.800 -0.109 0.000 1.091 101 D HN 1.002 nan 8.370 nan 0.000 0.429 102 R N -2.393 118.128 120.500 0.035 0.000 4.791 102 R HA 0.314 4.648 4.340 -0.009 0.000 0.211 102 R C -1.008 175.283 176.300 -0.015 0.000 0.887 102 R CA -0.279 55.831 56.100 0.017 0.000 0.581 102 R CB 0.361 30.682 30.300 0.036 0.000 2.042 102 R HN -0.116 nan 8.270 nan 0.000 0.353 103 D N -0.203 120.184 120.400 -0.021 0.000 2.848 103 D HA -0.038 4.597 4.640 -0.009 0.000 0.201 103 D C -2.039 174.179 176.300 -0.136 0.000 1.021 103 D CA 0.337 54.300 54.000 -0.061 0.000 0.814 103 D CB -0.586 40.175 40.800 -0.065 0.000 0.986 103 D HN 0.232 nan 8.370 nan 0.000 0.438 104 P HA -0.251 nan 4.420 nan 0.000 0.219 104 P C 1.500 178.578 177.300 -0.370 0.000 1.158 104 P CA 2.742 65.780 63.100 -0.103 0.000 0.895 104 P CB -0.041 31.718 31.700 0.099 0.000 0.792 105 R N -1.247 118.894 120.500 -0.598 0.000 2.120 105 R HA -0.040 4.294 4.340 -0.009 0.000 0.234 105 R C 2.115 178.144 176.300 -0.452 0.000 1.123 105 R CA 2.017 57.562 56.100 -0.925 0.000 0.975 105 R CB -1.319 28.448 30.300 -0.887 0.000 0.866 105 R HN -0.009 nan 8.270 nan 0.000 0.446 106 S N 0.878 116.404 115.700 -0.291 0.000 2.349 106 S HA -0.070 4.395 4.470 -0.009 0.000 0.216 106 S C 1.867 176.339 174.600 -0.213 0.000 1.033 106 S CA 1.603 59.682 58.200 -0.201 0.000 1.021 106 S CB -0.316 62.796 63.200 -0.146 0.000 0.968 106 S HN 0.346 nan 8.310 nan 0.000 0.426 107 I N 2.157 122.573 120.570 -0.256 0.000 2.161 107 I HA -0.378 3.786 4.170 -0.009 0.000 0.246 107 I C 2.522 178.484 176.117 -0.259 0.000 1.048 107 I CA 1.328 62.416 61.300 -0.353 0.000 1.314 107 I CB -0.767 36.900 38.000 -0.555 0.000 1.014 107 I HN 0.311 nan 8.210 nan 0.000 0.418 108 A N 1.430 124.129 122.820 -0.203 0.000 1.873 108 A HA -0.374 3.940 4.320 -0.009 0.000 0.219 108 A C 2.281 179.841 177.584 -0.041 0.000 1.269 108 A CA 3.072 55.061 52.037 -0.079 0.000 0.671 108 A CB -0.932 18.007 19.000 -0.101 0.000 0.842 108 A HN 0.543 nan 8.150 nan 0.000 0.460 109 K N -0.752 119.610 120.400 -0.063 0.000 1.991 109 K HA -0.177 4.137 4.320 -0.009 0.000 0.212 109 K C 2.138 178.736 176.600 -0.002 0.000 1.049 109 K CA 1.317 57.593 56.287 -0.019 0.000 0.932 109 K CB -0.461 32.014 32.500 -0.042 0.000 0.717 109 K HN 0.412 nan 8.250 nan 0.000 0.441 110 R N 1.157 121.630 120.500 -0.046 0.000 2.227 110 R HA -0.301 4.033 4.340 -0.009 0.000 0.246 110 R C 2.535 178.866 176.300 0.050 0.000 1.119 110 R CA 1.954 58.045 56.100 -0.014 0.000 0.930 110 R CB -1.493 28.751 30.300 -0.094 0.000 0.912 110 R HN 0.404 nan 8.270 nan 0.000 0.435 111 A N 1.116 123.916 122.820 -0.033 0.000 1.877 111 A HA -0.332 3.982 4.320 -0.009 0.000 0.218 111 A C 2.116 179.802 177.584 0.170 0.000 1.301 111 A CA 2.179 54.220 52.037 0.007 0.000 0.699 111 A CB -1.095 17.913 19.000 0.013 0.000 0.844 111 A HN 0.568 nan 8.150 nan 0.000 0.464 112 E N -0.584 119.701 120.200 0.141 0.000 2.103 112 E HA -0.366 3.978 4.350 -0.009 0.000 0.229 112 E C 1.760 178.459 176.600 0.164 0.000 1.061 112 E CA 2.147 58.642 56.400 0.159 0.000 0.916 112 E CB -0.317 29.453 29.700 0.116 0.000 0.806 112 E HN 0.811 nan 8.360 nan 0.000 0.489 113 D N -0.538 119.935 120.400 0.122 0.000 2.178 113 D HA -0.230 4.404 4.640 -0.009 0.000 0.201 113 D C 1.974 178.347 176.300 0.122 0.000 0.980 113 D CA 1.407 55.465 54.000 0.096 0.000 0.842 113 D CB -0.696 40.138 40.800 0.056 0.000 0.948 113 D HN 0.449 nan 8.370 nan 0.000 0.472 114 Y N 1.155 121.473 120.300 0.028 0.000 2.145 114 Y HA -0.121 4.424 4.550 -0.009 0.000 0.286 114 Y C 2.280 178.211 175.900 0.052 0.000 1.145 114 Y CA 1.440 59.559 58.100 0.033 0.000 1.148 114 Y CB -0.700 37.778 38.460 0.030 0.000 0.981 114 Y HN 0.065 nan 8.280 nan 0.000 0.507 115 L N 0.967 122.459 121.223 0.449 0.000 2.010 115 L HA -0.375 3.960 4.340 -0.009 0.000 0.219 115 L C 2.428 179.320 176.870 0.037 0.000 1.077 115 L CA 2.648 57.673 54.840 0.309 0.000 0.773 115 L CB -0.570 41.653 42.059 0.273 0.000 0.892 115 L HN 0.378 nan 8.230 nan 0.000 0.436 116 R N -0.046 120.481 120.500 0.045 0.000 2.117 116 R HA -0.163 4.172 4.340 -0.009 0.000 0.243 116 R C 1.989 178.255 176.300 -0.057 0.000 1.143 116 R CA 1.420 57.523 56.100 0.005 0.000 0.968 116 R CB -0.555 29.759 30.300 0.023 0.000 0.863 116 R HN 0.535 nan 8.270 nan 0.000 0.444 117 A N 0.645 123.385 122.820 -0.133 0.000 2.252 117 A HA -0.046 4.269 4.320 -0.009 0.000 0.207 117 A C 1.951 179.404 177.584 -0.218 0.000 1.194 117 A CA 1.173 53.108 52.037 -0.169 0.000 0.809 117 A CB -0.446 18.446 19.000 -0.180 0.000 0.814 117 A HN 0.488 nan 8.150 nan 0.000 0.482 118 T N -5.076 109.348 114.554 -0.217 0.000 2.980 118 T HA 0.406 4.750 4.350 -0.009 0.000 0.239 118 T C 1.565 176.224 174.700 -0.069 0.000 1.011 118 T CA 1.494 63.497 62.100 -0.163 0.000 1.171 118 T CB -0.088 68.707 68.868 -0.121 0.000 0.873 118 T HN 1.457 nan 8.240 nan 0.000 0.431 119 G N 0.946 109.724 108.800 -0.036 0.000 2.255 119 G HA2 -0.176 3.778 3.960 -0.009 0.000 0.196 119 G HA3 -0.176 3.778 3.960 -0.009 0.000 0.196 119 G C 1.022 175.930 174.900 0.013 0.000 0.998 119 G CA 0.158 45.251 45.100 -0.012 0.000 0.656 119 G HN 0.549 nan 8.290 nan 0.000 0.490 120 I N 1.042 121.630 120.570 0.029 0.000 2.462 120 I HA 0.117 4.281 4.170 -0.009 0.000 0.259 120 I C 1.464 177.627 176.117 0.076 0.000 1.156 120 I CA 1.810 63.147 61.300 0.061 0.000 1.417 120 I CB -0.711 37.353 38.000 0.107 0.000 1.088 120 I HN 1.079 nan 8.210 nan 0.000 0.442 121 A N -0.412 122.450 122.820 0.070 0.000 2.343 121 A HA 0.210 4.525 4.320 -0.009 0.000 0.296 121 A C -0.028 177.588 177.584 0.054 0.000 1.020 121 A CA -0.370 51.705 52.037 0.065 0.000 0.579 121 A CB 0.099 19.152 19.000 0.088 0.000 1.441 121 A HN -0.029 nan 8.150 nan 0.000 0.552 122 D N -0.708 119.719 120.400 0.045 0.000 2.379 122 D HA 0.272 4.906 4.640 -0.009 0.000 0.218 122 D C -0.023 176.303 176.300 0.043 0.000 1.006 122 D CA 1.747 55.770 54.000 0.037 0.000 0.893 122 D CB 0.885 41.699 40.800 0.023 0.000 1.019 122 D HN 0.524 nan 8.370 nan 0.000 0.503 123 T N -0.201 114.376 114.554 0.039 0.000 2.993 123 T HA 0.364 4.708 4.350 -0.009 0.000 0.312 123 T C -1.700 173.007 174.700 0.012 0.000 1.115 123 T CA -0.451 61.670 62.100 0.036 0.000 1.027 123 T CB 1.898 70.783 68.868 0.029 0.000 1.116 123 T HN -0.266 nan 8.240 nan 0.000 0.464 124 V N 6.677 126.607 119.914 0.026 0.000 2.398 124 V HA 0.628 4.743 4.120 -0.009 0.000 0.286 124 V C -0.802 175.257 176.094 -0.058 0.000 1.026 124 V CA -0.695 61.576 62.300 -0.047 0.000 0.868 124 V CB 0.952 32.799 31.823 0.039 0.000 0.982 124 V HN 0.728 nan 8.190 nan 0.000 0.443 125 L N 6.809 127.913 121.223 -0.199 0.000 2.322 125 L HA 0.599 4.933 4.340 -0.009 0.000 0.279 125 L C -0.835 175.847 176.870 -0.312 0.000 1.036 125 L CA -0.245 54.533 54.840 -0.104 0.000 0.807 125 L CB 1.599 43.632 42.059 -0.043 0.000 1.226 125 L HN 0.574 nan 8.230 nan 0.000 0.433 126 F N 0.047 119.907 119.950 -0.150 0.000 2.547 126 F HA 0.592 5.113 4.527 -0.009 0.000 0.316 126 F C 0.435 176.124 175.800 -0.185 0.000 1.121 126 F CA -0.540 57.278 58.000 -0.303 0.000 0.911 126 F CB 2.436 40.996 39.000 -0.732 0.000 1.179 126 F HN 0.421 nan 8.300 nan 0.000 0.443 127 G N 4.543 113.395 108.800 0.086 0.000 3.171 127 G HA2 0.528 4.483 3.960 -0.009 0.000 0.305 127 G HA3 0.528 4.483 3.960 -0.009 0.000 0.305 127 G C -3.312 171.597 174.900 0.015 0.000 1.584 127 G CA -1.452 43.699 45.100 0.084 0.000 1.070 127 G HN 0.191 nan 8.290 nan 0.000 0.535 128 P HA 0.349 nan 4.420 nan 0.000 0.281 128 P C -0.555 176.705 177.300 -0.066 0.000 1.249 128 P CA -0.421 62.709 63.100 0.050 0.000 0.810 128 P CB 1.677 33.496 31.700 0.198 0.000 1.008 129 E N 2.428 122.580 120.200 -0.081 0.000 2.489 129 E HA 0.310 4.654 4.350 -0.009 0.000 0.232 129 E C -2.495 174.037 176.600 -0.114 0.000 0.990 129 E CA -2.032 54.291 56.400 -0.129 0.000 0.768 129 E CB 1.038 30.632 29.700 -0.177 0.000 1.270 129 E HN 0.353 nan 8.360 nan 0.000 0.423 130 P HA 0.163 nan 4.420 nan 0.000 0.297 130 P C -0.548 176.811 177.300 0.099 0.000 1.319 130 P CA -0.320 62.748 63.100 -0.053 0.000 0.810 130 P CB 1.302 32.865 31.700 -0.229 0.000 0.947 131 E N 3.162 123.435 120.200 0.121 0.000 2.232 131 E HA 0.693 5.038 4.350 -0.009 0.000 0.265 131 E C -0.317 176.332 176.600 0.080 0.000 1.001 131 E CA -0.666 55.715 56.400 -0.030 0.000 0.870 131 E CB 1.316 30.929 29.700 -0.146 0.000 1.175 131 E HN 0.485 nan 8.360 nan 0.000 0.407 132 F N -1.744 118.109 119.950 -0.162 0.000 2.711 132 F HA 0.648 5.169 4.527 -0.010 0.000 0.313 132 F C -1.523 174.047 175.800 -0.384 0.000 1.141 132 F CA -1.385 56.368 58.000 -0.411 0.000 0.941 132 F CB 1.070 39.495 39.000 -0.957 0.000 1.349 132 F HN 0.264 nan 8.300 nan 0.000 0.464 133 F N 1.576 121.388 119.950 -0.230 0.000 2.508 133 F HA 0.684 5.205 4.527 -0.009 0.000 0.325 133 F C -0.906 174.604 175.800 -0.485 0.000 1.090 133 F CA -0.899 56.835 58.000 -0.442 0.000 0.945 133 F CB 2.058 40.703 39.000 -0.592 0.000 1.156 133 F HN 0.379 nan 8.300 nan 0.000 0.463 134 L N 5.615 126.683 121.223 -0.260 0.000 2.384 134 L HA 0.482 4.817 4.340 -0.009 0.000 0.261 134 L C -1.317 175.511 176.870 -0.070 0.000 1.024 134 L CA -0.451 54.301 54.840 -0.146 0.000 0.899 134 L CB -0.208 41.839 42.059 -0.019 0.000 1.243 134 L HN 0.319 nan 8.230 nan 0.000 0.449 135 F N -0.045 120.016 119.950 0.186 0.000 2.598 135 F HA 0.557 5.079 4.527 -0.009 0.000 0.327 135 F C 1.104 176.986 175.800 0.136 0.000 1.057 135 F CA -1.027 57.078 58.000 0.175 0.000 0.957 135 F CB 0.620 39.744 39.000 0.208 0.000 1.278 135 F HN 0.096 nan 8.300 nan 0.000 0.484 136 D N -0.455 120.167 120.400 0.371 0.000 2.091 136 D HA -0.038 4.596 4.640 -0.009 0.000 0.199 136 D C -0.258 176.159 176.300 0.195 0.000 0.980 136 D CA 1.749 55.888 54.000 0.232 0.000 0.831 136 D CB 0.021 40.934 40.800 0.188 0.000 0.987 136 D HN 0.511 nan 8.370 nan 0.000 0.460 137 D N -0.698 119.818 120.400 0.192 0.000 2.787 137 D HA 0.329 4.963 4.640 -0.009 0.000 0.246 137 D C -1.522 174.850 176.300 0.121 0.000 1.150 137 D CA -0.552 53.528 54.000 0.132 0.000 0.864 137 D CB 1.624 42.481 40.800 0.095 0.000 1.481 137 D HN -0.247 nan 8.370 nan 0.000 0.509 138 I N 3.864 124.510 120.570 0.127 0.000 2.503 138 I HA 0.382 4.546 4.170 -0.009 0.000 0.282 138 I C -1.079 175.109 176.117 0.118 0.000 1.059 138 I CA -0.413 60.972 61.300 0.141 0.000 1.081 138 I CB 0.842 38.989 38.000 0.244 0.000 1.210 138 I HN 0.454 nan 8.210 nan 0.000 0.450 139 R N 7.182 127.742 120.500 0.100 0.000 2.562 139 R HA 0.821 5.155 4.340 -0.009 0.000 0.298 139 R C -1.194 175.173 176.300 0.110 0.000 0.961 139 R CA -0.464 55.646 56.100 0.016 0.000 0.881 139 R CB 2.246 32.575 30.300 0.050 0.000 1.159 139 R HN 0.498 nan 8.270 nan 0.000 0.450 140 F N -1.488 118.397 119.950 -0.109 0.000 2.807 140 F HA 0.822 5.344 4.527 -0.008 0.000 0.316 140 F C -0.711 174.814 175.800 -0.458 0.000 1.162 140 F CA -0.860 56.860 58.000 -0.468 0.000 0.910 140 F CB 1.278 40.105 39.000 -0.289 0.000 1.314 140 F HN 0.680 nan 8.300 nan 0.000 0.454 141 G N -0.074 108.513 108.800 -0.354 0.000 2.356 141 G HA2 0.803 4.758 3.960 -0.009 0.000 0.294 141 G HA3 0.803 4.758 3.960 -0.009 0.000 0.294 141 G C -2.423 172.447 174.900 -0.050 0.000 1.423 141 G CA -0.295 44.741 45.100 -0.107 0.000 0.806 141 G HN 1.937 nan 8.290 nan 0.000 0.527 142 A N -0.690 122.154 122.820 0.039 0.000 2.589 142 A HA 1.038 5.352 4.320 -0.009 0.000 0.296 142 A C -0.374 177.244 177.584 0.058 0.000 1.062 142 A CA 0.233 52.303 52.037 0.055 0.000 0.686 142 A CB 1.503 20.524 19.000 0.035 0.000 1.282 142 A HN 2.510 nan 8.150 nan 0.000 0.404 143 S N 1.360 117.098 115.700 0.063 0.000 2.551 143 S HA 0.412 4.877 4.470 -0.009 0.000 0.325 143 S C 0.402 175.033 174.600 0.052 0.000 0.963 143 S CA 0.146 58.377 58.200 0.051 0.000 0.876 143 S CB -0.531 62.696 63.200 0.045 0.000 1.132 143 S HN 2.465 nan 8.310 nan 0.000 0.458 144 I N 1.930 122.529 120.570 0.049 0.000 4.199 144 I HA -0.443 3.721 4.170 -0.009 0.000 0.114 144 I C 2.048 178.200 176.117 0.058 0.000 0.624 144 I CA 3.032 64.362 61.300 0.050 0.000 0.951 144 I CB -1.106 36.916 38.000 0.037 0.000 0.827 144 I HN 1.165 nan 8.210 nan 0.000 0.217 145 S N 0.275 116.001 115.700 0.044 0.000 2.453 145 S HA 0.289 4.753 4.470 -0.009 0.000 0.231 145 S C 0.740 175.356 174.600 0.026 0.000 1.005 145 S CA 1.193 59.412 58.200 0.031 0.000 0.949 145 S CB -0.236 62.972 63.200 0.015 0.000 0.774 145 S HN 1.207 nan 8.310 nan 0.000 0.510 146 G N -0.831 108.000 108.800 0.052 0.000 2.428 146 G HA2 0.509 4.464 3.960 -0.009 0.000 0.304 146 G HA3 0.509 4.464 3.960 -0.009 0.000 0.304 146 G C -1.501 173.463 174.900 0.108 0.000 1.303 146 G CA -0.104 45.034 45.100 0.064 0.000 0.825 146 G HN 1.081 nan 8.290 nan 0.000 0.484 147 S N -0.713 115.070 115.700 0.138 0.000 2.578 147 S HA 0.858 5.322 4.470 -0.009 0.000 0.272 147 S C -0.979 173.746 174.600 0.208 0.000 1.145 147 S CA -0.180 58.102 58.200 0.137 0.000 0.835 147 S CB 2.057 65.300 63.200 0.071 0.000 1.104 147 S HN 2.415 nan 8.310 nan 0.000 0.458 148 H N -1.564 117.519 119.070 0.021 0.000 2.866 148 H HA 0.698 5.250 4.556 -0.008 0.000 0.259 148 H C -2.280 173.082 175.328 0.056 0.000 1.442 148 H CA -0.453 55.599 56.048 0.007 0.000 1.156 148 H CB 0.535 30.297 29.762 0.001 0.000 1.785 148 H HN 1.535 nan 8.280 nan 0.000 0.456 149 V N 0.230 120.208 119.914 0.107 0.000 3.108 149 V HA 0.731 4.845 4.120 -0.009 0.000 0.287 149 V C -1.673 174.489 176.094 0.113 0.000 1.436 149 V CA 0.243 62.595 62.300 0.087 0.000 1.001 149 V CB 1.432 33.232 31.823 -0.039 0.000 1.141 149 V HN 1.552 nan 8.190 nan 0.000 0.443 150 A N 6.068 128.951 122.820 0.104 0.000 2.449 150 A HA 0.965 5.279 4.320 -0.009 0.000 0.302 150 A C -1.451 176.095 177.584 -0.064 0.000 1.048 150 A CA -0.563 51.469 52.037 -0.009 0.000 0.708 150 A CB 1.772 20.783 19.000 0.019 0.000 1.274 150 A HN 1.025 nan 8.150 nan 0.000 0.410 151 I N 1.059 121.526 120.570 -0.171 0.000 2.545 151 I HA 0.559 4.724 4.170 -0.009 0.000 0.292 151 I C -0.933 175.187 176.117 0.005 0.000 1.040 151 I CA -0.084 61.054 61.300 -0.271 0.000 1.068 151 I CB 2.450 40.103 38.000 -0.578 0.000 1.251 151 I HN 0.837 nan 8.210 nan 0.000 0.424 152 D N 4.178 124.633 120.400 0.092 0.000 2.655 152 D HA 0.496 5.130 4.640 -0.009 0.000 0.229 152 D C -2.044 174.415 176.300 0.266 0.000 1.229 152 D CA -0.277 53.942 54.000 0.365 0.000 0.807 152 D CB 2.002 42.999 40.800 0.329 0.000 1.514 152 D HN 0.524 nan 8.370 nan 0.000 0.444 153 D N 3.071 123.591 120.400 0.199 0.000 2.414 153 D HA 0.098 4.732 4.640 -0.009 0.000 0.187 153 D C -0.784 175.535 176.300 0.032 0.000 1.255 153 D CA -0.417 53.688 54.000 0.176 0.000 0.825 153 D CB 0.630 41.620 40.800 0.317 0.000 1.912 153 D HN 0.535 nan 8.370 nan 0.000 0.530 154 I N 2.636 123.246 120.570 0.067 0.000 3.045 154 I HA 0.083 4.247 4.170 -0.009 0.000 0.306 154 I C 0.922 176.990 176.117 -0.081 0.000 1.232 154 I CA 0.982 62.274 61.300 -0.015 0.000 1.415 154 I CB -0.417 37.550 38.000 -0.056 0.000 1.364 154 I HN 0.631 nan 8.210 nan 0.000 0.538 155 E N 4.157 124.253 120.200 -0.173 0.000 6.028 155 E HA 0.237 4.581 4.350 -0.009 0.000 0.553 155 E C -0.197 176.155 176.600 -0.414 0.000 1.836 155 E CA 0.029 56.325 56.400 -0.172 0.000 3.049 155 E CB -0.918 28.752 29.700 -0.050 0.000 0.782 155 E HN 1.383 nan 8.360 nan 0.000 0.263 156 G N 0.512 109.089 108.800 -0.370 0.000 2.880 156 G HA2 0.068 4.022 3.960 -0.009 0.000 0.220 156 G HA3 0.068 4.022 3.960 -0.009 0.000 0.220 156 G C 0.820 175.272 174.900 -0.747 0.000 0.486 156 G CA 0.945 45.526 45.100 -0.866 0.000 0.914 156 G HN 1.363 nan 8.290 nan 0.000 0.427 157 A N 4.890 127.562 122.820 -0.247 0.000 1.870 157 A HA -0.155 4.159 4.320 -0.009 0.000 0.219 157 A C 2.263 179.824 177.584 -0.038 0.000 1.286 157 A CA 3.549 55.556 52.037 -0.050 0.000 0.682 157 A CB -1.430 17.644 19.000 0.123 0.000 0.844 157 A HN 2.340 nan 8.150 nan 0.000 0.460 158 W N -0.081 121.245 121.300 0.044 0.000 2.122 158 W HA -0.389 4.264 4.660 -0.012 0.000 0.345 158 W C 1.165 177.717 176.519 0.054 0.000 1.467 158 W CA 1.972 59.340 57.345 0.038 0.000 1.565 158 W CB -1.553 27.923 29.460 0.027 0.000 1.044 158 W HN 0.396 nan 8.180 nan 0.000 0.484 159 N N 0.915 119.548 118.700 -0.111 0.000 2.519 159 N HA -0.146 4.588 4.740 -0.009 0.000 0.186 159 N C 2.001 177.567 175.510 0.095 0.000 1.062 159 N CA 1.941 54.993 53.050 0.002 0.000 0.910 159 N CB -0.354 38.092 38.487 -0.069 0.000 0.958 159 N HN 0.542 nan 8.380 nan 0.000 0.445 160 S N 0.103 115.832 115.700 0.048 0.000 2.363 160 S HA -0.264 4.200 4.470 -0.009 0.000 0.218 160 S C 2.155 176.802 174.600 0.079 0.000 1.035 160 S CA 1.565 59.790 58.200 0.041 0.000 1.043 160 S CB -1.210 62.000 63.200 0.017 0.000 0.986 160 S HN 0.429 nan 8.310 nan 0.000 0.423 161 S N 2.170 117.915 115.700 0.074 0.000 2.399 161 S HA -0.164 4.300 4.470 -0.009 0.000 0.235 161 S C 0.989 175.636 174.600 0.079 0.000 1.063 161 S CA 1.513 59.754 58.200 0.067 0.000 1.070 161 S CB -2.194 61.047 63.200 0.068 0.000 0.904 161 S HN 0.670 nan 8.310 nan 0.000 0.456 162 T N 2.977 117.593 114.554 0.105 0.000 2.905 162 T HA 0.213 4.558 4.350 -0.009 0.000 0.299 162 T C -0.071 174.696 174.700 0.112 0.000 1.024 162 T CA 0.040 62.175 62.100 0.058 0.000 1.151 162 T CB 0.356 69.225 68.868 0.001 0.000 0.987 162 T HN 0.506 nan 8.240 nan 0.000 0.535 163 K N 1.729 122.117 120.400 -0.019 0.000 2.174 163 K HA 0.317 4.631 4.320 -0.009 0.000 0.275 163 K C -0.604 175.972 176.600 -0.041 0.000 1.015 163 K CA -0.071 56.234 56.287 0.031 0.000 0.933 163 K CB 0.432 32.916 32.500 -0.027 0.000 1.025 163 K HN 0.585 nan 8.250 nan 0.000 0.463 164 Y N 1.528 121.826 120.300 -0.004 0.000 2.886 164 Y HA 0.110 4.656 4.550 -0.006 0.000 0.244 164 Y C 0.853 176.752 175.900 -0.002 0.000 1.017 164 Y CA 0.881 58.979 58.100 -0.002 0.000 1.389 164 Y CB 0.476 38.933 38.460 -0.005 0.000 1.477 164 Y HN 0.838 nan 8.280 nan 0.000 0.466 165 E N -2.524 117.772 120.200 0.159 0.000 3.112 165 E HA -0.109 4.236 4.350 -0.009 0.000 0.142 165 E C 1.646 178.286 176.600 0.068 0.000 0.663 165 E CA 1.088 57.538 56.400 0.082 0.000 2.917 165 E CB -1.744 27.992 29.700 0.060 0.000 1.914 165 E HN 0.281 nan 8.360 nan 0.000 0.778 166 G N 1.893 110.736 108.800 0.072 0.000 2.498 166 G HA2 0.345 4.300 3.960 -0.009 0.000 0.219 166 G HA3 0.345 4.300 3.960 -0.009 0.000 0.219 166 G C 1.191 176.105 174.900 0.023 0.000 1.119 166 G CA 1.489 46.609 45.100 0.034 0.000 0.766 166 G HN 1.308 nan 8.290 nan 0.000 0.552 167 G N -0.233 108.604 108.800 0.061 0.000 2.999 167 G HA2 -0.316 3.639 3.960 -0.009 0.000 0.686 167 G HA3 -0.316 3.639 3.960 -0.009 0.000 0.686 167 G C 0.644 175.539 174.900 -0.009 0.000 1.551 167 G CA 0.286 45.431 45.100 0.076 0.000 1.126 167 G HN 0.403 nan 8.290 nan 0.000 0.603 168 N N 1.210 119.915 118.700 0.009 0.000 1.524 168 N HA -0.416 4.318 4.740 -0.009 0.000 0.117 168 N C 1.664 177.052 175.510 -0.202 0.000 0.436 168 N CA 3.254 56.245 53.050 -0.099 0.000 0.787 168 N CB -0.254 38.230 38.487 -0.005 0.000 0.665 168 N HN 1.171 nan 8.380 nan 0.000 1.384 169 K N -3.572 116.738 120.400 -0.150 0.000 3.547 169 K HA -0.189 4.126 4.320 -0.009 0.000 0.309 169 K C 0.945 177.369 176.600 -0.294 0.000 1.324 169 K CA 1.323 57.508 56.287 -0.171 0.000 0.988 169 K CB -2.349 30.077 32.500 -0.124 0.000 1.261 169 K HN 0.649 nan 8.250 nan 0.000 0.444 170 G N 2.074 110.705 108.800 -0.282 0.000 2.400 170 G HA2 -0.337 3.618 3.960 -0.009 0.000 0.332 170 G HA3 -0.337 3.618 3.960 -0.009 0.000 0.332 170 G C 0.262 174.968 174.900 -0.323 0.000 0.964 170 G CA 1.510 46.436 45.100 -0.290 0.000 0.703 170 G HN 0.683 nan 8.290 nan 0.000 0.528 171 H N 0.566 119.594 119.070 -0.070 0.000 2.723 171 H HA 0.471 5.022 4.556 -0.009 0.000 0.294 171 H C 1.010 176.294 175.328 -0.074 0.000 1.079 171 H CA 0.404 56.416 56.048 -0.061 0.000 1.411 171 H CB 0.630 30.362 29.762 -0.050 0.000 1.439 171 H HN 0.613 nan 8.280 nan 0.000 0.474 172 R N 2.926 123.435 120.500 0.015 0.000 2.712 172 R HA 0.335 4.670 4.340 -0.009 0.000 0.272 172 R C -3.636 172.636 176.300 -0.048 0.000 1.032 172 R CA -1.756 54.322 56.100 -0.037 0.000 0.874 172 R CB 0.769 31.022 30.300 -0.077 0.000 1.256 172 R HN 0.292 nan 8.270 nan 0.000 0.468 173 P HA 0.290 nan 4.420 nan 0.000 0.297 173 P C -0.179 177.095 177.300 -0.045 0.000 1.342 173 P CA -0.210 62.843 63.100 -0.077 0.000 0.801 173 P CB 1.422 33.032 31.700 -0.151 0.000 0.920 174 G N 4.244 113.031 108.800 -0.023 0.000 2.394 174 G HA2 0.427 4.381 3.960 -0.009 0.000 0.298 174 G HA3 0.427 4.381 3.960 -0.009 0.000 0.298 174 G C 0.180 175.095 174.900 0.024 0.000 1.087 174 G CA -0.329 44.775 45.100 0.007 0.000 1.035 174 G HN 0.503 nan 8.290 nan 0.000 0.420 175 V N 0.545 120.498 119.914 0.065 0.000 3.789 175 V HA -0.310 3.804 4.120 -0.009 0.000 0.471 175 V C 1.020 177.130 176.094 0.028 0.000 1.698 175 V CA 0.736 63.081 62.300 0.076 0.000 2.193 175 V CB -0.729 31.132 31.823 0.064 0.000 2.150 175 V HN 1.172 nan 8.190 nan 0.000 0.522 176 K N 1.157 121.567 120.400 0.017 0.000 2.141 176 K HA 0.166 4.480 4.320 -0.009 0.000 0.218 176 K C 0.773 177.331 176.600 -0.071 0.000 1.124 176 K CA 0.986 57.249 56.287 -0.040 0.000 1.450 176 K CB -1.550 30.928 32.500 -0.036 0.000 0.906 176 K HN 1.607 nan 8.250 nan 0.000 0.364 177 G N 0.927 109.675 108.800 -0.086 0.000 5.068 177 G HA2 0.154 4.108 3.960 -0.009 0.000 0.218 177 G HA3 0.154 4.108 3.960 -0.009 0.000 0.218 177 G C 0.054 174.893 174.900 -0.101 0.000 0.891 177 G CA -0.309 44.742 45.100 -0.081 0.000 0.776 177 G HN 0.520 nan 8.290 nan 0.000 0.284 178 G N 0.485 109.203 108.800 -0.136 0.000 2.663 178 G HA2 0.437 4.391 3.960 -0.009 0.000 0.320 178 G HA3 0.437 4.391 3.960 -0.009 0.000 0.320 178 G C -0.860 174.027 174.900 -0.020 0.000 0.937 178 G CA -0.341 44.643 45.100 -0.192 0.000 1.332 178 G HN 0.133 nan 8.290 nan 0.000 0.461 179 Y N 3.249 123.331 120.300 -0.364 0.000 2.470 179 Y HA 0.264 4.808 4.550 -0.009 0.000 0.352 179 Y C 0.377 175.998 175.900 -0.464 0.000 0.967 179 Y CA -2.464 55.280 58.100 -0.593 0.000 1.121 179 Y CB -0.537 37.584 38.460 -0.564 0.000 1.149 179 Y HN 0.603 nan 8.280 nan 0.000 0.641 180 F N -1.160 118.831 119.950 0.068 0.000 3.048 180 F HA -0.257 4.264 4.527 -0.009 0.000 0.287 180 F C -1.988 173.787 175.800 -0.042 0.000 0.796 180 F CA -0.667 57.310 58.000 -0.037 0.000 1.111 180 F CB -2.401 36.470 39.000 -0.216 0.000 1.320 180 F HN 0.193 nan 8.300 nan 0.000 0.430 181 P HA 0.345 nan 4.420 nan 0.000 0.271 181 P C 0.183 177.496 177.300 0.021 0.000 1.216 181 P CA -0.094 63.021 63.100 0.026 0.000 0.771 181 P CB 1.176 32.865 31.700 -0.018 0.000 0.864 182 V N 2.707 122.631 119.914 0.018 0.000 2.763 182 V HA 0.067 4.181 4.120 -0.009 0.000 0.306 182 V C -1.485 174.601 176.094 -0.013 0.000 1.059 182 V CA -0.786 61.521 62.300 0.011 0.000 1.138 182 V CB -0.675 31.149 31.823 0.001 0.000 0.940 182 V HN 0.469 nan 8.190 nan 0.000 0.489 183 P HA -0.316 nan 4.420 nan 0.000 0.236 183 P C -1.287 175.997 177.300 -0.026 0.000 0.763 183 P CA 3.449 66.547 63.100 -0.003 0.000 1.069 183 P CB -1.803 29.904 31.700 0.012 0.000 0.743 184 P HA -0.225 nan 4.420 nan 0.000 0.233 184 P C 1.391 178.687 177.300 -0.007 0.000 1.141 184 P CA 2.312 65.368 63.100 -0.073 0.000 0.951 184 P CB -0.912 30.646 31.700 -0.236 0.000 0.778 185 V N -0.692 119.210 119.914 -0.019 0.000 2.809 185 V HA -0.060 4.054 4.120 -0.009 0.000 0.256 185 V C 1.352 177.420 176.094 -0.043 0.000 1.080 185 V CA 1.260 63.553 62.300 -0.012 0.000 1.102 185 V CB -1.072 30.727 31.823 -0.040 0.000 0.705 185 V HN 0.127 nan 8.190 nan 0.000 0.475 186 D N 0.555 120.943 120.400 -0.020 0.000 2.499 186 D HA 0.166 4.800 4.640 -0.009 0.000 0.225 186 D C 1.555 177.893 176.300 0.064 0.000 1.124 186 D CA 0.704 54.716 54.000 0.020 0.000 0.938 186 D CB 1.209 42.041 40.800 0.054 0.000 1.014 186 D HN 0.331 nan 8.370 nan 0.000 0.517 187 S N 3.022 118.768 115.700 0.076 0.000 2.574 187 S HA -0.258 4.206 4.470 -0.009 0.000 0.307 187 S C 0.842 175.486 174.600 0.073 0.000 1.244 187 S CA 1.208 59.453 58.200 0.074 0.000 1.144 187 S CB -0.503 62.754 63.200 0.094 0.000 1.130 187 S HN 1.273 nan 8.310 nan 0.000 0.444 188 A N -1.683 121.187 122.820 0.084 0.000 2.447 188 A HA 0.370 4.685 4.320 -0.009 0.000 0.348 188 A C 0.218 177.823 177.584 0.035 0.000 0.760 188 A CA 0.088 52.169 52.037 0.073 0.000 0.569 188 A CB -0.566 18.487 19.000 0.088 0.000 1.592 188 A HN 0.186 nan 8.150 nan 0.000 0.368 189 Q N -0.124 119.694 119.800 0.031 0.000 1.879 189 Q HA -0.117 4.218 4.340 -0.009 0.000 0.214 189 Q C 1.242 177.229 176.000 -0.022 0.000 0.973 189 Q CA 1.921 57.720 55.803 -0.007 0.000 0.856 189 Q CB -0.208 28.585 28.738 0.093 0.000 0.907 189 Q HN 0.919 nan 8.270 nan 0.000 0.436 190 D N 0.834 121.279 120.400 0.075 0.000 3.111 190 D HA -0.282 4.353 4.640 -0.009 0.000 0.190 190 D C 1.648 177.963 176.300 0.024 0.000 1.141 190 D CA 2.262 56.341 54.000 0.131 0.000 0.888 190 D CB -0.740 40.187 40.800 0.211 0.000 0.905 190 D HN 0.301 nan 8.370 nan 0.000 0.497 191 I N 0.342 120.872 120.570 -0.067 0.000 2.163 191 I HA -0.234 3.930 4.170 -0.009 0.000 0.243 191 I C 2.380 178.270 176.117 -0.378 0.000 1.085 191 I CA 1.436 62.456 61.300 -0.467 0.000 1.347 191 I CB -0.565 37.205 38.000 -0.384 0.000 1.044 191 I HN 0.008 nan 8.210 nan 0.000 0.408 192 R N 0.757 121.074 120.500 -0.305 0.000 2.078 192 R HA -0.055 4.280 4.340 -0.009 0.000 0.224 192 R C 2.424 178.586 176.300 -0.230 0.000 1.149 192 R CA 1.650 57.512 56.100 -0.397 0.000 0.916 192 R CB -1.094 28.682 30.300 -0.874 0.000 0.821 192 R HN 0.277 nan 8.270 nan 0.000 0.434 193 S N 1.292 116.921 115.700 -0.120 0.000 2.426 193 S HA -0.331 4.133 4.470 -0.009 0.000 0.259 193 S C 1.887 176.519 174.600 0.054 0.000 1.096 193 S CA 2.207 60.518 58.200 0.185 0.000 1.219 193 S CB -0.537 62.777 63.200 0.190 0.000 1.124 193 S HN 0.434 nan 8.310 nan 0.000 0.436 194 E N 0.987 121.172 120.200 -0.026 0.000 2.065 194 E HA -0.202 4.142 4.350 -0.009 0.000 0.201 194 E C 2.064 178.601 176.600 -0.106 0.000 1.016 194 E CA 1.781 58.142 56.400 -0.064 0.000 0.818 194 E CB -0.348 29.255 29.700 -0.162 0.000 0.749 194 E HN 0.582 nan 8.360 nan 0.000 0.453 195 M N -0.324 119.167 119.600 -0.181 0.000 2.144 195 M HA -0.235 4.239 4.480 -0.009 0.000 0.260 195 M C 2.428 178.672 176.300 -0.094 0.000 1.067 195 M CA 1.367 56.556 55.300 -0.184 0.000 1.095 195 M CB -0.474 31.980 32.600 -0.243 0.000 1.365 195 M HN 0.344 nan 8.290 nan 0.000 0.406 196 C N 0.522 119.810 119.300 -0.020 0.000 2.496 196 C HA -0.121 4.334 4.460 -0.009 0.000 0.281 196 C C 2.639 177.638 174.990 0.015 0.000 1.250 196 C CA 0.483 59.520 59.018 0.032 0.000 1.717 196 C CB -1.229 26.575 27.740 0.105 0.000 2.082 196 C HN 0.533 nan 8.230 nan 0.000 0.472 197 L N 1.126 122.361 121.223 0.020 0.000 2.026 197 L HA -0.282 4.052 4.340 -0.009 0.000 0.231 197 L C 2.539 179.413 176.870 0.006 0.000 1.095 197 L CA 1.962 56.812 54.840 0.017 0.000 0.810 197 L CB -1.349 40.724 42.059 0.024 0.000 0.909 197 L HN 0.268 nan 8.230 nan 0.000 0.444 198 V N -1.026 118.882 119.914 -0.010 0.000 2.407 198 V HA -0.331 3.784 4.120 -0.009 0.000 0.248 198 V C 2.468 178.559 176.094 -0.006 0.000 1.055 198 V CA 2.050 64.344 62.300 -0.010 0.000 1.049 198 V CB -0.529 31.278 31.823 -0.028 0.000 0.662 198 V HN 0.389 nan 8.190 nan 0.000 0.455 199 M N -0.320 119.267 119.600 -0.021 0.000 2.073 199 M HA -0.252 4.223 4.480 -0.009 0.000 0.258 199 M C 2.372 178.682 176.300 0.017 0.000 1.070 199 M CA 2.189 57.484 55.300 -0.008 0.000 1.103 199 M CB -0.476 32.113 32.600 -0.018 0.000 1.321 199 M HN 0.413 nan 8.290 nan 0.000 0.405 200 E N -0.346 119.865 120.200 0.019 0.000 2.031 200 E HA -0.298 4.046 4.350 -0.009 0.000 0.193 200 E C 1.912 178.522 176.600 0.017 0.000 0.994 200 E CA 1.589 58.001 56.400 0.020 0.000 0.800 200 E CB -0.405 29.308 29.700 0.020 0.000 0.752 200 E HN 0.563 nan 8.360 nan 0.000 0.447 201 Q N 0.867 120.676 119.800 0.014 0.000 2.082 201 Q HA -0.272 4.062 4.340 -0.009 0.000 0.211 201 Q C 2.166 178.172 176.000 0.011 0.000 1.002 201 Q CA 2.212 58.022 55.803 0.012 0.000 0.868 201 Q CB -0.208 28.536 28.738 0.010 0.000 0.931 201 Q HN 0.195 nan 8.270 nan 0.000 0.414 202 M N -1.384 118.226 119.600 0.017 0.000 2.446 202 M HA -0.011 4.464 4.480 -0.009 0.000 0.263 202 M C 0.888 177.200 176.300 0.020 0.000 1.066 202 M CA 1.753 57.066 55.300 0.022 0.000 1.087 202 M CB 0.346 32.970 32.600 0.040 0.000 1.406 202 M HN 0.546 nan 8.290 nan 0.000 0.459 203 G N -0.696 108.115 108.800 0.019 0.000 2.183 203 G HA2 -0.131 3.823 3.960 -0.009 0.000 0.168 203 G HA3 -0.131 3.823 3.960 -0.009 0.000 0.168 203 G C -0.230 174.678 174.900 0.013 0.000 1.008 203 G CA -0.005 45.104 45.100 0.015 0.000 0.677 203 G HN 0.423 nan 8.290 nan 0.000 0.498 204 L N -0.251 120.986 121.223 0.023 0.000 2.448 204 L HA 0.892 5.226 4.340 -0.009 0.000 0.258 204 L C 0.579 177.460 176.870 0.019 0.000 1.104 204 L CA -1.511 53.343 54.840 0.025 0.000 0.800 204 L CB 1.052 43.146 42.059 0.059 0.000 1.241 204 L HN -0.112 nan 8.230 nan 0.000 0.472 205 V N 1.188 121.109 119.914 0.012 0.000 2.409 205 V HA 0.388 4.502 4.120 -0.009 0.000 0.291 205 V C -0.108 176.013 176.094 0.045 0.000 1.020 205 V CA -0.634 61.674 62.300 0.014 0.000 0.848 205 V CB 1.856 33.669 31.823 -0.016 0.000 0.990 205 V HN 0.473 nan 8.190 nan 0.000 0.430 206 V N 4.874 124.819 119.914 0.052 0.000 2.607 206 V HA 0.339 4.454 4.120 -0.009 0.000 0.289 206 V C 0.850 176.981 176.094 0.060 0.000 1.053 206 V CA -0.107 62.237 62.300 0.074 0.000 0.996 206 V CB 1.599 33.466 31.823 0.073 0.000 0.995 206 V HN 0.981 nan 8.190 nan 0.000 0.476 207 E N 2.377 122.622 120.200 0.075 0.000 2.514 207 E HA 0.556 4.900 4.350 -0.009 0.000 0.215 207 E C 0.112 176.734 176.600 0.037 0.000 0.946 207 E CA 0.565 56.999 56.400 0.058 0.000 1.038 207 E CB 1.391 31.137 29.700 0.077 0.000 1.069 207 E HN 0.819 nan 8.360 nan 0.000 0.503 208 A N 1.273 124.123 122.820 0.050 0.000 2.624 208 A HA 0.315 4.630 4.320 -0.009 0.000 0.303 208 A C -1.689 175.980 177.584 0.143 0.000 0.885 208 A CA -0.919 51.129 52.037 0.018 0.000 0.639 208 A CB 0.039 19.046 19.000 0.012 0.000 1.263 208 A HN 0.303 nan 8.150 nan 0.000 0.396 209 H N 0.041 119.182 119.070 0.119 0.000 2.928 209 H HA 1.010 5.561 4.556 -0.009 0.000 0.371 209 H C -0.618 174.807 175.328 0.161 0.000 1.186 209 H CA -0.137 55.961 56.048 0.082 0.000 1.134 209 H CB 1.128 30.912 29.762 0.036 0.000 1.824 209 H HN 2.040 nan 8.280 nan 0.000 0.554 210 H N -2.167 117.117 119.070 0.356 0.000 2.864 210 H HA 0.246 4.797 4.556 -0.009 0.000 0.265 210 H C -1.651 173.775 175.328 0.164 0.000 1.452 210 H CA -0.996 55.241 56.048 0.316 0.000 1.153 210 H CB 0.413 30.348 29.762 0.287 0.000 1.792 210 H HN 0.869 nan 8.280 nan 0.000 0.472 211 H N 1.214 120.457 119.070 0.289 0.000 2.646 211 H HA 0.228 4.778 4.556 -0.010 0.000 0.325 211 H C -0.060 175.437 175.328 0.282 0.000 1.075 211 H CA 0.040 56.154 56.048 0.110 0.000 1.421 211 H CB 1.074 30.917 29.762 0.135 0.000 1.461 211 H HN 0.624 nan 8.280 nan 0.000 0.525 212 E N 2.702 122.886 120.200 -0.026 0.000 4.367 212 E HA 0.074 4.418 4.350 -0.009 0.000 0.345 212 E C 0.277 176.847 176.600 -0.050 0.000 1.312 212 E CA -0.319 56.126 56.400 0.075 0.000 2.005 212 E CB 0.610 30.210 29.700 -0.166 0.000 1.642 212 E HN 0.460 nan 8.360 nan 0.000 0.783 213 V N -0.104 119.600 119.914 -0.350 0.000 3.023 213 V HA 0.496 4.610 4.120 -0.009 0.000 0.384 213 V C -0.048 175.944 176.094 -0.171 0.000 1.289 213 V CA -0.400 61.655 62.300 -0.409 0.000 1.383 213 V CB -0.306 31.114 31.823 -0.671 0.000 1.388 213 V HN 0.437 nan 8.190 nan 0.000 0.551 214 A N -0.162 122.620 122.820 -0.064 0.000 2.357 214 A HA 0.598 4.913 4.320 -0.009 0.000 0.295 214 A C 1.204 178.889 177.584 0.168 0.000 1.121 214 A CA 0.298 52.369 52.037 0.056 0.000 0.742 214 A CB 1.048 20.107 19.000 0.099 0.000 1.181 214 A HN 0.498 nan 8.150 nan 0.000 0.454 215 T N 0.848 115.494 114.554 0.153 0.000 2.850 215 T HA -0.355 3.990 4.350 -0.009 0.000 0.232 215 T C 1.086 175.863 174.700 0.128 0.000 1.186 215 T CA 2.501 64.682 62.100 0.135 0.000 1.104 215 T CB -0.638 68.379 68.868 0.249 0.000 0.792 215 T HN 1.991 nan 8.240 nan 0.000 0.505 216 A N 1.137 124.149 122.820 0.321 0.000 2.938 216 A HA 0.661 4.975 4.320 -0.009 0.000 0.344 216 A C 1.141 178.994 177.584 0.448 0.000 1.142 216 A CA 0.200 52.429 52.037 0.321 0.000 0.841 216 A CB -0.183 18.982 19.000 0.276 0.000 1.083 216 A HN 1.771 nan 8.150 nan 0.000 0.479 217 G N 0.537 109.450 108.800 0.188 0.000 2.248 217 G HA2 -0.202 3.752 3.960 -0.009 0.000 0.263 217 G HA3 -0.202 3.752 3.960 -0.009 0.000 0.263 217 G C -0.009 174.602 174.900 -0.482 0.000 1.082 217 G CA 0.071 45.144 45.100 -0.045 0.000 0.863 217 G HN 0.744 nan 8.290 nan 0.000 0.495 218 Q N -0.093 119.222 119.800 -0.808 0.000 2.307 218 Q HA 0.345 4.680 4.340 -0.009 0.000 0.259 218 Q C 0.116 175.481 176.000 -1.057 0.000 0.998 218 Q CA 0.175 55.268 55.803 -1.183 0.000 0.923 218 Q CB 0.342 28.428 28.738 -1.087 0.000 1.196 218 Q HN 0.624 nan 8.270 nan 0.000 0.416 219 N N 2.319 120.348 118.700 -1.120 0.000 2.238 219 N HA 0.332 5.066 4.740 -0.009 0.000 0.302 219 N C -1.498 173.198 175.510 -1.357 0.000 1.072 219 N CA -0.605 51.759 53.050 -1.144 0.000 0.792 219 N CB 2.079 40.021 38.487 -0.908 0.000 1.425 219 N HN 0.422 nan 8.380 nan 0.000 0.478 220 E N 1.415 121.094 120.200 -0.869 0.000 2.292 220 E HA 0.528 4.872 4.350 -0.009 0.000 0.272 220 E C -1.762 174.684 176.600 -0.258 0.000 0.881 220 E CA -0.740 55.327 56.400 -0.555 0.000 0.754 220 E CB 1.573 30.973 29.700 -0.499 0.000 1.201 220 E HN 0.221 nan 8.360 nan 0.000 0.425 221 V N 2.414 122.405 119.914 0.129 0.000 2.531 221 V HA 0.718 4.833 4.120 -0.009 0.000 0.301 221 V C -0.268 176.026 176.094 0.334 0.000 1.034 221 V CA -0.763 61.706 62.300 0.281 0.000 0.865 221 V CB 1.314 33.338 31.823 0.334 0.000 0.995 221 V HN 0.780 nan 8.190 nan 0.000 0.424 222 A N 3.212 126.167 122.820 0.226 0.000 2.312 222 A HA 0.916 5.230 4.320 -0.009 0.000 0.328 222 A C -0.047 177.632 177.584 0.158 0.000 1.158 222 A CA -0.472 51.661 52.037 0.159 0.000 0.821 222 A CB 1.274 20.347 19.000 0.122 0.000 1.170 222 A HN 0.752 nan 8.150 nan 0.000 0.490 223 T N 1.654 116.275 114.554 0.112 0.000 2.928 223 T HA 0.349 4.693 4.350 -0.009 0.000 0.296 223 T C -0.131 174.615 174.700 0.078 0.000 1.000 223 T CA -0.506 61.656 62.100 0.102 0.000 0.989 223 T CB 1.030 69.977 68.868 0.131 0.000 1.005 223 T HN 0.695 nan 8.240 nan 0.000 0.442 224 R N 2.362 122.905 120.500 0.072 0.000 2.504 224 R HA 0.149 4.483 4.340 -0.009 0.000 0.291 224 R C 0.588 176.845 176.300 -0.072 0.000 0.974 224 R CA -0.182 55.966 56.100 0.081 0.000 1.077 224 R CB -0.095 30.190 30.300 -0.024 0.000 0.926 224 R HN 0.633 nan 8.270 nan 0.000 0.407 225 F N 1.995 121.942 119.950 -0.005 0.000 2.670 225 F HA -0.137 4.385 4.527 -0.009 0.000 0.325 225 F C 0.243 176.032 175.800 -0.018 0.000 1.125 225 F CA -0.064 57.923 58.000 -0.021 0.000 1.345 225 F CB 0.180 39.160 39.000 -0.034 0.000 1.019 225 F HN 0.574 nan 8.300 nan 0.000 0.640 226 N N -2.114 116.565 118.700 -0.036 0.000 3.701 226 N HA 0.483 5.217 4.740 -0.009 0.000 0.328 226 N C -1.604 173.924 175.510 0.031 0.000 1.359 226 N CA -0.011 52.978 53.050 -0.102 0.000 0.622 226 N CB 1.180 39.600 38.487 -0.112 0.000 3.393 226 N HN 0.945 nan 8.380 nan 0.000 0.505 227 T N -0.788 113.784 114.554 0.030 0.000 2.876 227 T HA 0.378 4.723 4.350 -0.009 0.000 0.289 227 T C 1.214 175.983 174.700 0.114 0.000 1.014 227 T CA -0.602 61.546 62.100 0.080 0.000 0.986 227 T CB 1.449 70.351 68.868 0.056 0.000 1.021 227 T HN 0.603 nan 8.240 nan 0.000 0.458 228 M N 1.770 121.492 119.600 0.203 0.000 2.255 228 M HA -0.128 4.347 4.480 -0.009 0.000 0.260 228 M C 2.029 178.425 176.300 0.159 0.000 1.069 228 M CA 2.472 57.867 55.300 0.157 0.000 1.089 228 M CB -2.313 30.396 32.600 0.182 0.000 1.269 228 M HN 0.604 nan 8.290 nan 0.000 0.434 229 T N 0.083 114.735 114.554 0.163 0.000 2.649 229 T HA -0.223 4.121 4.350 -0.009 0.000 0.268 229 T C 1.807 176.614 174.700 0.178 0.000 1.036 229 T CA 2.341 64.543 62.100 0.169 0.000 1.157 229 T CB -0.403 68.510 68.868 0.075 0.000 0.861 229 T HN 0.408 nan 8.240 nan 0.000 0.445 230 K N 0.894 121.360 120.400 0.109 0.000 1.973 230 K HA -0.048 4.267 4.320 -0.009 0.000 0.210 230 K C 2.382 179.036 176.600 0.090 0.000 1.045 230 K CA 1.428 57.764 56.287 0.083 0.000 0.937 230 K CB -0.176 32.343 32.500 0.033 0.000 0.721 230 K HN 0.139 nan 8.250 nan 0.000 0.438 231 K N 0.426 120.858 120.400 0.054 0.000 2.020 231 K HA -0.198 4.117 4.320 -0.009 0.000 0.212 231 K C 1.822 178.492 176.600 0.116 0.000 1.050 231 K CA 1.828 58.135 56.287 0.034 0.000 0.929 231 K CB -0.604 31.869 32.500 -0.044 0.000 0.714 231 K HN 0.245 nan 8.250 nan 0.000 0.443 232 A N 1.929 124.883 122.820 0.223 0.000 1.881 232 A HA -0.315 3.999 4.320 -0.009 0.000 0.219 232 A C 2.022 179.571 177.584 -0.059 0.000 1.215 232 A CA 2.576 54.768 52.037 0.257 0.000 0.648 232 A CB -1.360 17.838 19.000 0.331 0.000 0.832 232 A HN 0.791 nan 8.150 nan 0.000 0.455 233 D N -0.465 120.010 120.400 0.124 0.000 2.263 233 D HA -0.177 4.458 4.640 -0.009 0.000 0.208 233 D C 1.474 177.804 176.300 0.050 0.000 0.971 233 D CA 1.410 55.482 54.000 0.121 0.000 0.867 233 D CB -0.487 40.527 40.800 0.356 0.000 0.929 233 D HN 0.694 nan 8.370 nan 0.000 0.492 234 E N 0.235 120.466 120.200 0.052 0.000 2.106 234 E HA -0.096 4.248 4.350 -0.009 0.000 0.192 234 E C 2.364 178.993 176.600 0.048 0.000 0.984 234 E CA 0.288 56.718 56.400 0.050 0.000 0.806 234 E CB 0.121 29.848 29.700 0.045 0.000 0.750 234 E HN 0.356 nan 8.360 nan 0.000 0.458 235 I N 1.560 122.127 120.570 -0.004 0.000 2.208 235 I HA -0.249 3.915 4.170 -0.009 0.000 0.245 235 I C 2.334 178.410 176.117 -0.069 0.000 1.097 235 I CA 1.273 62.532 61.300 -0.067 0.000 1.363 235 I CB -0.993 36.915 38.000 -0.153 0.000 1.051 235 I HN 0.104 nan 8.210 nan 0.000 0.413 236 Q N 0.281 120.021 119.800 -0.099 0.000 2.152 236 Q HA -0.163 4.171 4.340 -0.009 0.000 0.206 236 Q C 2.127 178.135 176.000 0.013 0.000 0.985 236 Q CA 1.402 57.163 55.803 -0.069 0.000 0.863 236 Q CB -0.269 28.435 28.738 -0.058 0.000 0.904 236 Q HN 0.419 nan 8.270 nan 0.000 0.422 237 I N -1.153 119.444 120.570 0.045 0.000 2.296 237 I HA -0.198 3.966 4.170 -0.009 0.000 0.242 237 I C 2.081 178.259 176.117 0.101 0.000 1.087 237 I CA 0.688 62.038 61.300 0.084 0.000 1.393 237 I CB -1.637 36.404 38.000 0.068 0.000 1.093 237 I HN 0.177 nan 8.210 nan 0.000 0.421 238 Y N 2.626 122.905 120.300 -0.034 0.000 2.133 238 Y HA -0.349 4.195 4.550 -0.009 0.000 0.279 238 Y C 2.545 178.376 175.900 -0.116 0.000 1.209 238 Y CA 2.106 60.174 58.100 -0.054 0.000 1.152 238 Y CB -0.181 38.243 38.460 -0.060 0.000 0.961 238 Y HN 0.082 nan 8.280 nan 0.000 0.512 239 K N -1.057 119.354 120.400 0.019 0.000 1.973 239 K HA -0.241 4.073 4.320 -0.009 0.000 0.210 239 K C 2.026 178.552 176.600 -0.122 0.000 1.045 239 K CA 1.708 57.851 56.287 -0.239 0.000 0.937 239 K CB -1.171 31.088 32.500 -0.402 0.000 0.721 239 K HN 0.465 nan 8.250 nan 0.000 0.438 240 Y N 2.038 122.284 120.300 -0.091 0.000 2.132 240 Y HA -0.320 4.225 4.550 -0.009 0.000 0.280 240 Y C 2.087 177.964 175.900 -0.038 0.000 1.193 240 Y CA 1.402 59.502 58.100 -0.000 0.000 1.157 240 Y CB -0.409 38.060 38.460 0.015 0.000 0.966 240 Y HN -0.182 nan 8.280 nan 0.000 0.511 241 V N -1.026 118.869 119.914 -0.031 0.000 2.307 241 V HA -0.283 3.832 4.120 -0.009 0.000 0.245 241 V C 2.302 178.228 176.094 -0.282 0.000 1.045 241 V CA 1.601 63.803 62.300 -0.163 0.000 1.024 241 V CB -0.533 31.230 31.823 -0.099 0.000 0.651 241 V HN 0.386 nan 8.190 nan 0.000 0.449 242 V N -0.407 119.286 119.914 -0.368 0.000 2.220 242 V HA -0.362 3.752 4.120 -0.009 0.000 0.246 242 V C 2.177 178.070 176.094 -0.335 0.000 1.049 242 V CA 2.652 64.638 62.300 -0.523 0.000 1.003 242 V CB -1.022 30.336 31.823 -0.775 0.000 0.634 242 V HN 0.656 nan 8.190 nan 0.000 0.444 243 H N -0.236 118.715 119.070 -0.197 0.000 2.330 243 H HA -0.273 4.278 4.556 -0.009 0.000 0.290 243 H C 2.373 177.610 175.328 -0.152 0.000 1.111 243 H CA 2.330 58.301 56.048 -0.129 0.000 1.226 243 H CB -0.040 29.685 29.762 -0.061 0.000 1.355 243 H HN 0.482 nan 8.280 nan 0.000 0.485 244 N N -0.726 117.910 118.700 -0.107 0.000 2.148 244 N HA -0.105 4.630 4.740 -0.009 0.000 0.186 244 N C 1.926 177.398 175.510 -0.064 0.000 1.031 244 N CA 1.031 53.981 53.050 -0.166 0.000 0.848 244 N CB 0.126 38.359 38.487 -0.423 0.000 1.005 244 N HN -0.015 nan 8.380 nan 0.000 0.427 245 V N 1.287 121.120 119.914 -0.135 0.000 2.295 245 V HA -0.228 3.887 4.120 -0.009 0.000 0.246 245 V C 2.296 178.337 176.094 -0.088 0.000 1.049 245 V CA 1.907 64.131 62.300 -0.126 0.000 1.024 245 V CB -1.062 30.580 31.823 -0.301 0.000 0.648 245 V HN 0.367 nan 8.190 nan 0.000 0.447 246 A N -0.110 122.616 122.820 -0.157 0.000 1.903 246 A HA -0.362 3.952 4.320 -0.009 0.000 0.219 246 A C 2.289 179.917 177.584 0.074 0.000 1.191 246 A CA 2.537 54.519 52.037 -0.091 0.000 0.638 246 A CB -0.936 17.985 19.000 -0.131 0.000 0.823 246 A HN 0.767 nan 8.150 nan 0.000 0.451 247 H N -0.212 118.853 119.070 -0.008 0.000 2.436 247 H HA -0.009 4.541 4.556 -0.009 0.000 0.294 247 H C 2.093 177.465 175.328 0.073 0.000 1.048 247 H CA 1.527 57.595 56.048 0.033 0.000 1.353 247 H CB -0.298 29.467 29.762 0.005 0.000 1.414 247 H HN 0.560 nan 8.280 nan 0.000 0.536 248 R N -0.361 120.290 120.500 0.251 0.000 2.189 248 R HA -0.078 4.256 4.340 -0.009 0.000 0.223 248 R C 1.697 178.145 176.300 0.246 0.000 1.092 248 R CA 0.811 57.044 56.100 0.222 0.000 0.989 248 R CB -0.412 30.023 30.300 0.225 0.000 0.876 248 R HN 0.286 nan 8.270 nan 0.000 0.457 249 F N -0.900 119.024 119.950 -0.043 0.000 2.234 249 F HA 0.102 4.624 4.527 -0.009 0.000 0.296 249 F C 1.730 177.495 175.800 -0.058 0.000 1.089 249 F CA 0.913 58.888 58.000 -0.042 0.000 1.343 249 F CB 0.585 39.569 39.000 -0.028 0.000 1.040 249 F HN 0.393 nan 8.300 nan 0.000 0.498 250 G N -0.120 108.732 108.800 0.087 0.000 2.870 250 G HA2 -0.083 3.871 3.960 -0.009 0.000 0.216 250 G HA3 -0.083 3.871 3.960 -0.009 0.000 0.216 250 G C -0.093 174.818 174.900 0.019 0.000 0.973 250 G CA -0.635 44.461 45.100 -0.006 0.000 0.807 250 G HN 0.144 nan 8.290 nan 0.000 0.573 251 K N 0.181 120.618 120.400 0.062 0.000 2.280 251 K HA 0.741 5.056 4.320 -0.009 0.000 0.234 251 K C -0.682 175.980 176.600 0.104 0.000 1.028 251 K CA -0.620 55.724 56.287 0.094 0.000 0.882 251 K CB 1.681 34.246 32.500 0.108 0.000 1.194 251 K HN -0.013 nan 8.250 nan 0.000 0.458 252 T N 0.570 115.212 114.554 0.146 0.000 2.867 252 T HA 0.567 4.911 4.350 -0.009 0.000 0.282 252 T C -1.117 173.640 174.700 0.096 0.000 1.000 252 T CA -0.493 61.705 62.100 0.163 0.000 1.042 252 T CB 1.184 70.186 68.868 0.222 0.000 0.973 252 T HN 0.604 nan 8.240 nan 0.000 0.465 253 A N 2.348 125.223 122.820 0.093 0.000 2.350 253 A HA 0.780 5.095 4.320 -0.009 0.000 0.324 253 A C -0.176 177.416 177.584 0.013 0.000 1.118 253 A CA -0.632 51.374 52.037 -0.051 0.000 0.783 253 A CB 1.672 20.550 19.000 -0.202 0.000 1.236 253 A HN 0.687 nan 8.150 nan 0.000 0.457 254 T N 1.221 115.686 114.554 -0.148 0.000 2.928 254 T HA 0.506 4.850 4.350 -0.009 0.000 0.296 254 T C -0.996 173.613 174.700 -0.153 0.000 1.000 254 T CA -0.210 61.880 62.100 -0.017 0.000 0.989 254 T CB 0.043 68.986 68.868 0.124 0.000 1.005 254 T HN 0.359 nan 8.240 nan 0.000 0.442 255 F N 4.731 124.809 119.950 0.213 0.000 2.757 255 F HA 0.317 4.838 4.527 -0.009 0.000 0.292 255 F C 1.095 176.989 175.800 0.157 0.000 1.204 255 F CA -0.655 57.453 58.000 0.180 0.000 1.417 255 F CB -0.593 38.478 39.000 0.119 0.000 1.001 255 F HN 0.472 nan 8.300 nan 0.000 0.508 256 M N -0.554 119.177 119.600 0.218 0.000 2.255 256 M HA 0.381 4.856 4.480 -0.009 0.000 0.336 256 M C -1.870 174.532 176.300 0.169 0.000 1.135 256 M CA -1.640 53.759 55.300 0.165 0.000 1.145 256 M CB 0.350 33.013 32.600 0.106 0.000 1.473 256 M HN -0.266 nan 8.290 nan 0.000 0.462 257 P HA 0.009 nan 4.420 nan 0.000 0.224 257 P C -0.043 177.340 177.300 0.138 0.000 1.157 257 P CA 1.294 64.478 63.100 0.140 0.000 0.799 257 P CB 0.183 31.941 31.700 0.096 0.000 0.809 258 K N -0.586 119.870 120.400 0.093 0.000 3.350 258 K HA 0.214 4.528 4.320 -0.009 0.000 0.167 258 K C -1.887 174.723 176.600 0.015 0.000 1.058 258 K CA -1.355 54.982 56.287 0.082 0.000 0.783 258 K CB 0.538 33.101 32.500 0.104 0.000 0.872 258 K HN -0.184 nan 8.250 nan 0.000 0.561 259 P HA -0.209 nan 4.420 nan 0.000 0.216 259 P C 0.106 177.340 177.300 -0.110 0.000 1.157 259 P CA 1.499 64.533 63.100 -0.109 0.000 0.880 259 P CB 0.069 31.657 31.700 -0.185 0.000 0.791 260 M N -3.285 116.251 119.600 -0.107 0.000 2.690 260 M HA 0.552 5.027 4.480 -0.009 0.000 0.302 260 M C -0.590 175.790 176.300 0.134 0.000 1.234 260 M CA -1.322 53.970 55.300 -0.014 0.000 0.853 260 M CB 1.664 34.225 32.600 -0.064 0.000 1.748 260 M HN -0.294 nan 8.290 nan 0.000 0.469 261 F N 1.495 121.437 119.950 -0.013 0.000 2.405 261 F HA 0.656 5.177 4.527 -0.010 0.000 0.355 261 F C 0.707 176.531 175.800 0.040 0.000 1.121 261 F CA 0.109 58.121 58.000 0.021 0.000 1.112 261 F CB 0.859 39.867 39.000 0.013 0.000 1.126 261 F HN 0.915 nan 8.300 nan 0.000 0.481 262 G N 3.918 112.573 108.800 -0.243 0.000 2.207 262 G HA2 -0.238 3.716 3.960 -0.009 0.000 0.216 262 G HA3 -0.238 3.716 3.960 -0.009 0.000 0.216 262 G C -0.420 174.443 174.900 -0.061 0.000 1.053 262 G CA 0.316 45.209 45.100 -0.346 0.000 0.764 262 G HN 0.786 nan 8.290 nan 0.000 0.495 263 D N -1.485 118.959 120.400 0.072 0.000 2.750 263 D HA 0.322 4.956 4.640 -0.009 0.000 0.142 263 D C 1.343 177.753 176.300 0.183 0.000 1.370 263 D CA 0.243 54.335 54.000 0.153 0.000 1.563 263 D CB 0.235 41.166 40.800 0.218 0.000 1.697 263 D HN 0.035 nan 8.370 nan 0.000 0.188 264 N N -0.735 118.131 118.700 0.277 0.000 1.842 264 N HA 0.078 4.812 4.740 -0.009 0.000 0.226 264 N C -0.320 175.333 175.510 0.238 0.000 1.431 264 N CA 0.745 53.910 53.050 0.192 0.000 0.722 264 N CB 0.962 39.496 38.487 0.078 0.000 1.040 264 N HN 0.360 nan 8.380 nan 0.000 0.534 265 G N 2.644 111.676 108.800 0.386 0.000 2.637 265 G HA2 -0.263 3.691 3.960 -0.009 0.000 0.331 265 G HA3 -0.263 3.691 3.960 -0.009 0.000 0.331 265 G C 0.242 175.294 174.900 0.254 0.000 0.110 265 G CA 1.073 46.390 45.100 0.361 0.000 1.187 265 G HN 0.389 nan 8.290 nan 0.000 0.548 266 S N 1.248 117.109 115.700 0.269 0.000 2.536 266 S HA 0.381 4.846 4.470 -0.009 0.000 0.294 266 S C 0.915 175.601 174.600 0.144 0.000 1.289 266 S CA 0.163 58.443 58.200 0.134 0.000 1.035 266 S CB 1.277 64.574 63.200 0.162 0.000 0.783 266 S HN 1.940 nan 8.310 nan 0.000 0.497 267 G N 0.349 109.214 108.800 0.108 0.000 2.706 267 G HA2 0.558 4.512 3.960 -0.009 0.000 0.297 267 G HA3 0.558 4.512 3.960 -0.009 0.000 0.297 267 G C -1.174 173.787 174.900 0.103 0.000 1.403 267 G CA -1.015 44.163 45.100 0.129 0.000 0.954 267 G HN 0.774 nan 8.290 nan 0.000 0.500 268 M N 2.822 122.490 119.600 0.113 0.000 2.152 268 M HA 0.368 4.842 4.480 -0.009 0.000 0.354 268 M C -0.303 176.089 176.300 0.154 0.000 1.173 268 M CA -0.508 54.841 55.300 0.082 0.000 1.110 268 M CB -0.233 32.390 32.600 0.039 0.000 1.366 268 M HN 0.649 nan 8.290 nan 0.000 0.415 269 H N 2.926 121.997 119.070 0.002 0.000 2.790 269 H HA 0.249 4.800 4.556 -0.009 0.000 0.358 269 H C -0.535 174.794 175.328 0.001 0.000 1.103 269 H CA -0.554 55.491 56.048 -0.005 0.000 1.426 269 H CB 0.612 30.354 29.762 -0.034 0.000 1.424 269 H HN 0.790 nan 8.280 nan 0.000 0.599 270 C N 2.813 122.205 119.300 0.154 0.000 2.397 270 C HA 0.330 4.785 4.460 -0.009 0.000 0.325 270 C C -0.126 175.005 174.990 0.236 0.000 1.201 270 C CA -1.117 58.028 59.018 0.212 0.000 1.377 270 C CB -0.443 27.520 27.740 0.373 0.000 2.038 270 C HN 0.829 nan 8.230 nan 0.000 0.457 271 H N 3.590 122.694 119.070 0.058 0.000 2.487 271 H HA 0.739 5.289 4.556 -0.009 0.000 0.333 271 H C 0.210 175.414 175.328 -0.207 0.000 1.114 271 H CA -0.330 55.683 56.048 -0.058 0.000 1.310 271 H CB 1.294 31.025 29.762 -0.052 0.000 1.462 271 H HN 0.834 nan 8.280 nan 0.000 0.516 272 M N 0.796 120.243 119.600 -0.255 0.000 2.833 272 M HA 0.519 4.994 4.480 -0.009 0.000 0.270 272 M C -1.530 174.251 176.300 -0.866 0.000 1.209 272 M CA -0.899 54.018 55.300 -0.639 0.000 0.826 272 M CB 2.709 34.751 32.600 -0.929 0.000 1.657 272 M HN 0.600 nan 8.290 nan 0.000 0.492 273 S N 1.370 116.405 115.700 -1.109 0.000 2.675 273 S HA 0.573 5.037 4.470 -0.009 0.000 0.297 273 S C -1.949 172.068 174.600 -0.971 0.000 1.035 273 S CA -0.946 56.265 58.200 -1.649 0.000 0.852 273 S CB 1.104 63.622 63.200 -1.135 0.000 1.051 273 S HN 1.116 nan 8.310 nan 0.000 0.451 274 L N 1.734 122.443 121.223 -0.856 0.000 2.334 274 L HA 1.115 5.449 4.340 -0.009 0.000 0.270 274 L C 0.290 177.128 176.870 -0.054 0.000 1.018 274 L CA -0.738 53.977 54.840 -0.209 0.000 0.811 274 L CB 0.896 42.950 42.059 -0.008 0.000 1.271 274 L HN 1.130 nan 8.230 nan 0.000 0.443 275 A N 0.444 123.254 122.820 -0.017 0.000 2.515 275 A HA 0.806 5.120 4.320 -0.009 0.000 0.296 275 A C 0.106 177.704 177.584 0.025 0.000 1.094 275 A CA -0.473 51.567 52.037 0.005 0.000 0.718 275 A CB 1.938 20.923 19.000 -0.024 0.000 1.307 275 A HN 0.614 nan 8.150 nan 0.000 0.408 276 K N 0.263 120.677 120.400 0.023 0.000 2.218 276 K HA 0.169 4.483 4.320 -0.009 0.000 0.222 276 K C 1.199 177.807 176.600 0.014 0.000 1.030 276 K CA 1.224 57.523 56.287 0.021 0.000 0.946 276 K CB -0.413 32.098 32.500 0.019 0.000 1.000 276 K HN 0.753 nan 8.250 nan 0.000 0.461 277 N N -0.887 117.818 118.700 0.009 0.000 2.335 277 N HA 0.055 4.789 4.740 -0.009 0.000 0.197 277 N C 0.663 176.176 175.510 0.006 0.000 1.045 277 N CA 1.169 54.223 53.050 0.007 0.000 0.928 277 N CB 0.242 38.731 38.487 0.005 0.000 1.118 277 N HN 0.338 nan 8.380 nan 0.000 0.471 278 G N 1.220 110.022 108.800 0.002 0.000 5.252 278 G HA2 0.202 4.157 3.960 -0.009 0.000 0.214 278 G HA3 0.202 4.157 3.960 -0.009 0.000 0.214 278 G C -0.828 174.068 174.900 -0.007 0.000 0.817 278 G CA -0.227 44.873 45.100 0.000 0.000 0.715 278 G HN 0.258 nan 8.290 nan 0.000 0.480 279 T N -1.407 113.144 114.554 -0.006 0.000 2.949 279 T HA 0.421 4.765 4.350 -0.009 0.000 0.300 279 T C -0.436 174.264 174.700 -0.000 0.000 0.988 279 T CA -0.980 61.117 62.100 -0.005 0.000 0.993 279 T CB 0.945 69.814 68.868 0.002 0.000 0.984 279 T HN 0.332 nan 8.240 nan 0.000 0.442 280 N N 4.171 122.866 118.700 -0.007 0.000 2.558 280 N HA 0.208 4.943 4.740 -0.009 0.000 0.233 280 N C 1.035 176.587 175.510 0.069 0.000 1.038 280 N CA -1.098 51.956 53.050 0.006 0.000 0.934 280 N CB 0.845 39.299 38.487 -0.056 0.000 1.175 280 N HN 0.451 nan 8.380 nan 0.000 0.512 281 L N -1.104 120.175 121.223 0.094 0.000 2.922 281 L HA 0.037 4.371 4.340 -0.009 0.000 0.255 281 L C 0.223 177.169 176.870 0.126 0.000 1.165 281 L CA 0.643 55.536 54.840 0.088 0.000 0.875 281 L CB -1.991 40.106 42.059 0.064 0.000 1.075 281 L HN 0.491 nan 8.230 nan 0.000 0.453 282 F N -0.531 119.370 119.950 -0.082 0.000 2.714 282 F HA 0.265 4.786 4.527 -0.009 0.000 0.294 282 F C 1.885 177.638 175.800 -0.079 0.000 1.120 282 F CA -0.030 57.910 58.000 -0.100 0.000 1.398 282 F CB 0.154 39.050 39.000 -0.172 0.000 1.120 282 F HN 0.199 nan 8.300 nan 0.000 0.589 283 S N -0.891 114.858 115.700 0.083 0.000 2.661 283 S HA 0.670 5.134 4.470 -0.009 0.000 0.265 283 S C 0.343 174.946 174.600 0.004 0.000 1.225 283 S CA 0.361 58.574 58.200 0.021 0.000 0.986 283 S CB 0.662 63.863 63.200 0.001 0.000 1.008 283 S HN 0.545 nan 8.310 nan 0.000 0.565 284 G N 1.161 109.958 108.800 -0.005 0.000 2.302 284 G HA2 0.125 4.079 3.960 -0.009 0.000 0.264 284 G HA3 0.125 4.079 3.960 -0.009 0.000 0.264 284 G C -1.523 173.374 174.900 -0.005 0.000 1.335 284 G CA -0.025 45.073 45.100 -0.003 0.000 0.982 284 G HN 0.831 nan 8.290 nan 0.000 0.473 285 D N 0.174 120.576 120.400 0.005 0.000 2.549 285 D HA 0.501 5.135 4.640 -0.009 0.000 0.270 285 D C 0.142 176.462 176.300 0.032 0.000 1.181 285 D CA 0.325 54.332 54.000 0.012 0.000 1.070 285 D CB 1.564 42.373 40.800 0.016 0.000 1.154 285 D HN 1.548 nan 8.370 nan 0.000 0.602 286 K N -0.171 120.261 120.400 0.054 0.000 6.320 286 K HA -0.245 4.070 4.320 -0.009 0.000 0.744 286 K C -1.437 175.260 176.600 0.162 0.000 1.766 286 K CA -0.265 56.083 56.287 0.101 0.000 1.669 286 K CB -2.139 30.414 32.500 0.087 0.000 2.014 286 K HN 0.655 nan 8.250 nan 0.000 0.322 287 Y N 1.466 121.779 120.300 0.021 0.000 2.666 287 Y HA -0.189 4.355 4.550 -0.009 0.000 0.047 287 Y C 0.678 176.587 175.900 0.015 0.000 1.851 287 Y CA 2.140 60.259 58.100 0.032 0.000 1.295 287 Y CB -1.220 37.271 38.460 0.051 0.000 1.947 287 Y HN 1.884 nan 8.280 nan 0.000 0.279 288 A N 2.970 125.490 122.820 -0.499 0.000 2.783 288 A HA 0.148 4.462 4.320 -0.009 0.000 0.292 288 A C 2.486 179.927 177.584 -0.239 0.000 1.495 288 A CA 2.352 54.098 52.037 -0.485 0.000 0.787 288 A CB -1.890 16.571 19.000 -0.899 0.000 1.017 288 A HN 3.117 nan 8.150 nan 0.000 0.516 289 G N -2.250 106.472 108.800 -0.129 0.000 2.512 289 G HA2 0.105 4.059 3.960 -0.009 0.000 0.254 289 G HA3 0.105 4.059 3.960 -0.009 0.000 0.254 289 G C 0.351 175.216 174.900 -0.058 0.000 1.199 289 G CA 0.167 45.223 45.100 -0.074 0.000 0.941 289 G HN 2.203 nan 8.290 nan 0.000 0.569 290 L N -1.988 119.208 121.223 -0.044 0.000 5.435 290 L HA 0.125 4.459 4.340 -0.009 0.000 0.289 290 L C 0.530 177.392 176.870 -0.013 0.000 1.068 290 L CA 1.771 56.595 54.840 -0.027 0.000 1.213 290 L CB -0.857 41.179 42.059 -0.039 0.000 1.970 290 L HN 2.884 nan 8.230 nan 0.000 0.824 291 S N -2.268 113.418 115.700 -0.023 0.000 2.608 291 S HA 0.415 4.880 4.470 -0.009 0.000 0.285 291 S C -0.002 174.606 174.600 0.012 0.000 1.108 291 S CA -0.069 58.129 58.200 -0.004 0.000 0.858 291 S CB 1.592 64.781 63.200 -0.019 0.000 1.077 291 S HN 0.765 nan 8.310 nan 0.000 0.450 292 E N 1.494 121.744 120.200 0.083 0.000 2.351 292 E HA -0.333 4.011 4.350 -0.009 0.000 0.249 292 E C 1.892 178.701 176.600 0.348 0.000 1.062 292 E CA 2.960 59.511 56.400 0.252 0.000 1.066 292 E CB -0.416 29.389 29.700 0.175 0.000 0.955 292 E HN 0.659 nan 8.360 nan 0.000 0.504 293 Q N -0.640 119.226 119.800 0.110 0.000 2.045 293 Q HA -0.370 3.964 4.340 -0.009 0.000 0.215 293 Q C 2.179 178.123 176.000 -0.095 0.000 1.026 293 Q CA 2.213 58.001 55.803 -0.024 0.000 0.885 293 Q CB -0.958 27.692 28.738 -0.145 0.000 0.984 293 Q HN 0.480 nan 8.270 nan 0.000 0.414 294 A N 0.811 123.376 122.820 -0.425 0.000 1.881 294 A HA -0.254 4.060 4.320 -0.009 0.000 0.219 294 A C 2.285 179.738 177.584 -0.219 0.000 1.215 294 A CA 2.193 53.814 52.037 -0.693 0.000 0.648 294 A CB -1.043 17.686 19.000 -0.452 0.000 0.832 294 A HN 0.315 nan 8.150 nan 0.000 0.455 295 L N -1.696 119.444 121.223 -0.138 0.000 2.034 295 L HA -0.296 4.038 4.340 -0.009 0.000 0.217 295 L C 2.543 179.258 176.870 -0.259 0.000 1.077 295 L CA 2.337 57.036 54.840 -0.235 0.000 0.769 295 L CB -1.178 40.738 42.059 -0.238 0.000 0.890 295 L HN 0.564 nan 8.230 nan 0.000 0.435 296 Y N -2.919 117.366 120.300 -0.024 0.000 2.207 296 Y HA -0.306 4.239 4.550 -0.009 0.000 0.287 296 Y C 2.448 178.351 175.900 0.004 0.000 1.156 296 Y CA 1.533 59.638 58.100 0.007 0.000 1.182 296 Y CB -0.767 37.702 38.460 0.014 0.000 0.979 296 Y HN 0.080 nan 8.280 nan 0.000 0.521 297 Y N 0.306 120.628 120.300 0.037 0.000 2.060 297 Y HA -0.290 4.254 4.550 -0.009 0.000 0.276 297 Y C 2.281 178.207 175.900 0.043 0.000 1.127 297 Y CA 1.859 59.992 58.100 0.055 0.000 1.104 297 Y CB -0.706 37.743 38.460 -0.019 0.000 0.983 297 Y HN -0.036 nan 8.280 nan 0.000 0.483 298 I N 0.387 121.063 120.570 0.176 0.000 2.285 298 I HA -0.388 3.776 4.170 -0.009 0.000 0.253 298 I C 2.538 178.666 176.117 0.018 0.000 1.104 298 I CA 1.724 63.065 61.300 0.069 0.000 1.372 298 I CB -1.211 36.713 38.000 -0.128 0.000 1.057 298 I HN 0.383 nan 8.210 nan 0.000 0.431 299 G N 0.262 109.035 108.800 -0.046 0.000 2.524 299 G HA2 -0.143 3.812 3.960 -0.009 0.000 0.215 299 G HA3 -0.143 3.812 3.960 -0.009 0.000 0.215 299 G C 1.812 176.677 174.900 -0.058 0.000 1.239 299 G CA 0.819 45.876 45.100 -0.071 0.000 0.798 299 G HN 0.489 nan 8.290 nan 0.000 0.557 300 G N 0.647 109.416 108.800 -0.051 0.000 2.649 300 G HA2 -0.298 3.657 3.960 -0.009 0.000 0.220 300 G HA3 -0.298 3.657 3.960 -0.009 0.000 0.220 300 G C 1.828 176.711 174.900 -0.029 0.000 1.189 300 G CA 2.464 47.534 45.100 -0.051 0.000 0.777 300 G HN 0.452 nan 8.290 nan 0.000 0.602 301 V N 1.959 121.876 119.914 0.005 0.000 2.214 301 V HA -0.229 3.885 4.120 -0.009 0.000 0.244 301 V C 2.782 178.909 176.094 0.055 0.000 1.045 301 V CA 1.753 64.114 62.300 0.101 0.000 0.993 301 V CB -0.889 31.044 31.823 0.182 0.000 0.633 301 V HN 0.343 nan 8.190 nan 0.000 0.449 302 I N 0.193 120.796 120.570 0.056 0.000 2.182 302 I HA -0.376 3.788 4.170 -0.009 0.000 0.248 302 I C 2.539 178.594 176.117 -0.104 0.000 1.073 302 I CA 2.657 63.962 61.300 0.009 0.000 1.335 302 I CB -1.033 36.978 38.000 0.018 0.000 1.031 302 I HN 0.433 nan 8.210 nan 0.000 0.420 303 K N 1.007 121.277 120.400 -0.218 0.000 1.978 303 K HA -0.155 4.160 4.320 -0.009 0.000 0.214 303 K C 1.746 178.005 176.600 -0.569 0.000 1.049 303 K CA 1.564 57.582 56.287 -0.448 0.000 0.939 303 K CB -0.214 31.891 32.500 -0.660 0.000 0.721 303 K HN 0.461 nan 8.250 nan 0.000 0.441 304 H N -0.389 118.527 119.070 -0.258 0.000 2.568 304 H HA 0.327 4.877 4.556 -0.009 0.000 0.302 304 H C 1.266 176.506 175.328 -0.147 0.000 1.065 304 H CA 0.338 56.197 56.048 -0.313 0.000 1.140 304 H CB 0.211 29.482 29.762 -0.819 0.000 1.474 304 H HN 0.324 nan 8.280 nan 0.000 0.545 305 A N 2.168 124.972 122.820 -0.027 0.000 1.881 305 A HA -0.310 4.005 4.320 -0.009 0.000 0.219 305 A C 2.320 179.902 177.584 -0.002 0.000 1.215 305 A CA 1.919 53.970 52.037 0.024 0.000 0.648 305 A CB -0.303 18.678 19.000 -0.031 0.000 0.832 305 A HN 0.372 nan 8.150 nan 0.000 0.455 306 K N -0.671 119.715 120.400 -0.024 0.000 2.000 306 K HA -0.194 4.120 4.320 -0.009 0.000 0.218 306 K C 2.376 179.018 176.600 0.069 0.000 1.053 306 K CA 1.477 57.766 56.287 0.004 0.000 0.946 306 K CB -0.629 31.867 32.500 -0.006 0.000 0.723 306 K HN 0.475 nan 8.250 nan 0.000 0.446 307 A N 2.285 125.164 122.820 0.098 0.000 1.927 307 A HA -0.220 4.095 4.320 -0.009 0.000 0.220 307 A C 2.238 179.927 177.584 0.176 0.000 1.185 307 A CA 2.061 54.190 52.037 0.153 0.000 0.639 307 A CB -0.998 18.138 19.000 0.225 0.000 0.820 307 A HN 0.394 nan 8.150 nan 0.000 0.451 308 I N 0.407 121.099 120.570 0.202 0.000 2.099 308 I HA -0.297 3.867 4.170 -0.009 0.000 0.239 308 I C 1.950 178.209 176.117 0.237 0.000 1.066 308 I CA 2.122 63.569 61.300 0.246 0.000 1.324 308 I CB -1.569 36.626 38.000 0.324 0.000 1.037 308 I HN 0.498 nan 8.210 nan 0.000 0.401 309 N N 2.647 121.475 118.700 0.214 0.000 2.588 309 N HA -0.110 4.625 4.740 -0.009 0.000 0.190 309 N C 1.516 177.166 175.510 0.234 0.000 1.094 309 N CA 1.344 54.515 53.050 0.203 0.000 0.921 309 N CB -0.609 37.892 38.487 0.023 0.000 0.959 309 N HN 0.479 nan 8.380 nan 0.000 0.448 310 A N 0.099 123.050 122.820 0.218 0.000 2.016 310 A HA 0.159 4.474 4.320 -0.009 0.000 0.217 310 A C 2.130 179.890 177.584 0.293 0.000 1.162 310 A CA 0.432 52.623 52.037 0.258 0.000 0.662 310 A CB -0.300 18.823 19.000 0.205 0.000 0.812 310 A HN 0.328 nan 8.150 nan 0.000 0.450 311 L N -1.637 119.682 121.223 0.160 0.000 2.221 311 L HA 0.136 4.471 4.340 -0.009 0.000 0.202 311 L C 1.860 178.778 176.870 0.080 0.000 1.074 311 L CA 1.154 56.006 54.840 0.019 0.000 0.795 311 L CB -0.113 41.883 42.059 -0.105 0.000 0.960 311 L HN 0.376 nan 8.230 nan 0.000 0.458 312 A N -0.251 122.648 122.820 0.131 0.000 2.965 312 A HA 0.321 4.636 4.320 -0.009 0.000 0.304 312 A C -0.321 177.345 177.584 0.137 0.000 1.214 312 A CA -0.118 51.987 52.037 0.114 0.000 0.977 312 A CB -0.278 18.802 19.000 0.132 0.000 1.127 312 A HN 0.402 nan 8.150 nan 0.000 0.572 313 N N 0.290 119.054 118.700 0.107 0.000 2.968 313 N HA 0.177 4.911 4.740 -0.009 0.000 0.192 313 N C -3.461 172.077 175.510 0.047 0.000 1.357 313 N CA -0.318 52.718 53.050 -0.022 0.000 1.069 313 N CB 1.241 39.605 38.487 -0.203 0.000 1.596 313 N HN 0.206 nan 8.380 nan 0.000 0.588 314 P HA 0.359 nan 4.420 nan 0.000 0.314 314 P C -0.476 176.892 177.300 0.113 0.000 1.306 314 P CA 0.157 63.351 63.100 0.157 0.000 0.782 314 P CB 0.227 32.025 31.700 0.164 0.000 1.337 315 T N -2.939 111.675 114.554 0.100 0.000 0.626 315 T HA -0.211 4.134 4.350 -0.009 0.000 0.764 315 T C 0.921 175.700 174.700 0.132 0.000 0.991 315 T CA 1.004 63.152 62.100 0.080 0.000 4.028 315 T CB -2.471 66.423 68.868 0.042 0.000 2.274 315 T HN 0.580 nan 8.240 nan 0.000 0.391 316 T N 3.574 118.222 114.554 0.157 0.000 2.575 316 T HA -0.448 3.896 4.350 -0.009 0.000 0.228 316 T C 1.710 176.523 174.700 0.189 0.000 1.332 316 T CA 2.773 64.981 62.100 0.180 0.000 1.074 316 T CB -1.141 67.770 68.868 0.072 0.000 0.806 316 T HN 0.998 nan 8.240 nan 0.000 0.475 317 N N -0.105 118.654 118.700 0.098 0.000 2.069 317 N HA -0.222 4.513 4.740 -0.009 0.000 0.196 317 N C 2.025 177.581 175.510 0.076 0.000 1.024 317 N CA 1.689 54.783 53.050 0.073 0.000 0.869 317 N CB -0.350 38.160 38.487 0.039 0.000 1.035 317 N HN 0.344 nan 8.380 nan 0.000 0.434 318 S N -0.728 114.997 115.700 0.042 0.000 2.406 318 S HA -0.265 4.199 4.470 -0.009 0.000 0.242 318 S C 1.393 175.884 174.600 -0.182 0.000 1.079 318 S CA 1.809 59.945 58.200 -0.108 0.000 1.133 318 S CB -0.617 62.443 63.200 -0.233 0.000 1.005 318 S HN 0.553 nan 8.310 nan 0.000 0.443 319 Y N 1.061 121.398 120.300 0.062 0.000 2.583 319 Y HA 0.184 4.728 4.550 -0.010 0.000 0.293 319 Y C 2.116 178.046 175.900 0.050 0.000 1.157 319 Y CA 0.475 58.606 58.100 0.051 0.000 1.315 319 Y CB -0.030 38.447 38.460 0.028 0.000 1.021 319 Y HN 0.235 nan 8.280 nan 0.000 0.536 320 K N 0.415 120.907 120.400 0.153 0.000 2.459 320 K HA -0.023 4.291 4.320 -0.009 0.000 0.193 320 K C 1.856 178.530 176.600 0.123 0.000 1.030 320 K CA 0.542 56.897 56.287 0.114 0.000 1.026 320 K CB 0.128 32.676 32.500 0.080 0.000 0.809 320 K HN 0.477 nan 8.250 nan 0.000 0.504 321 R N -0.064 120.505 120.500 0.115 0.000 2.167 321 R HA 0.095 4.429 4.340 -0.009 0.000 0.201 321 R C 1.175 177.548 176.300 0.122 0.000 1.024 321 R CA 0.193 56.367 56.100 0.123 0.000 1.053 321 R CB -0.336 30.030 30.300 0.109 0.000 0.987 321 R HN -0.056 nan 8.270 nan 0.000 0.493 322 L N 2.699 123.984 121.223 0.103 0.000 2.855 322 L HA 0.215 4.549 4.340 -0.009 0.000 0.245 322 L C -0.463 176.496 176.870 0.148 0.000 1.276 322 L CA -0.241 54.668 54.840 0.115 0.000 1.118 322 L CB 0.909 43.000 42.059 0.054 0.000 1.444 322 L HN 0.010 nan 8.230 nan 0.000 0.440 323 V N 0.899 120.897 119.914 0.139 0.000 2.546 323 V HA 0.227 4.342 4.120 -0.009 0.000 0.284 323 V C -1.774 174.397 176.094 0.129 0.000 1.050 323 V CA -1.661 60.714 62.300 0.125 0.000 0.981 323 V CB 1.327 33.224 31.823 0.123 0.000 0.990 323 V HN 0.159 nan 8.190 nan 0.000 0.474 324 P HA 0.075 nan 4.420 nan 0.000 0.256 324 P C 0.372 177.766 177.300 0.157 0.000 1.173 324 P CA 0.708 63.878 63.100 0.117 0.000 0.768 324 P CB 0.412 32.162 31.700 0.084 0.000 0.758 325 G N 2.149 111.079 108.800 0.217 0.000 3.157 325 G HA2 0.388 4.343 3.960 -0.009 0.000 0.206 325 G HA3 0.388 4.343 3.960 -0.009 0.000 0.206 325 G C -0.009 175.243 174.900 0.586 0.000 1.903 325 G CA 0.320 45.652 45.100 0.387 0.000 0.771 325 G HN 0.596 nan 8.290 nan 0.000 0.750 326 Y N -4.303 116.044 120.300 0.079 0.000 3.153 326 Y HA 0.202 4.746 4.550 -0.010 0.000 0.359 326 Y C 1.403 177.356 175.900 0.088 0.000 0.935 326 Y CA 0.560 58.712 58.100 0.086 0.000 0.896 326 Y CB -0.240 38.268 38.460 0.080 0.000 1.311 326 Y HN 0.268 nan 8.280 nan 0.000 0.486 327 E N 2.761 122.625 120.200 -0.560 0.000 2.079 327 E HA 0.383 4.728 4.350 -0.009 0.000 0.191 327 E C 1.043 177.582 176.600 -0.101 0.000 0.961 327 E CA 0.967 57.039 56.400 -0.546 0.000 0.823 327 E CB -0.067 29.269 29.700 -0.607 0.000 0.789 327 E HN 0.439 nan 8.360 nan 0.000 0.459 328 A N 3.723 126.560 122.820 0.028 0.000 2.492 328 A HA 0.182 4.496 4.320 -0.009 0.000 0.254 328 A C -2.138 175.512 177.584 0.111 0.000 1.091 328 A CA -0.816 51.284 52.037 0.106 0.000 0.768 328 A CB -0.138 18.955 19.000 0.155 0.000 1.028 328 A HN -0.022 nan 8.150 nan 0.000 0.498 329 P HA 0.229 nan 4.420 nan 0.000 0.245 329 P C 0.242 177.629 177.300 0.145 0.000 1.740 329 P CA -0.143 63.035 63.100 0.129 0.000 1.125 329 P CB 0.575 32.357 31.700 0.137 0.000 1.747 330 V N -0.372 119.607 119.914 0.109 0.000 3.432 330 V HA 0.285 4.399 4.120 -0.009 0.000 0.298 330 V C 0.762 176.886 176.094 0.049 0.000 1.464 330 V CA -0.001 62.342 62.300 0.070 0.000 1.046 330 V CB -0.207 31.662 31.823 0.078 0.000 0.887 330 V HN 0.137 nan 8.190 nan 0.000 0.441 331 M N 1.605 121.244 119.600 0.065 0.000 2.242 331 M HA 0.432 4.906 4.480 -0.009 0.000 0.344 331 M C -0.717 175.614 176.300 0.050 0.000 1.140 331 M CA -0.139 55.187 55.300 0.044 0.000 1.160 331 M CB 1.370 33.995 32.600 0.042 0.000 1.491 331 M HN 0.163 nan 8.290 nan 0.000 0.459 332 L N 2.857 124.096 121.223 0.025 0.000 2.417 332 L HA 0.563 4.897 4.340 -0.009 0.000 0.258 332 L C 0.119 177.004 176.870 0.026 0.000 1.088 332 L CA 0.080 54.949 54.840 0.047 0.000 0.975 332 L CB -0.042 42.031 42.059 0.023 0.000 1.341 332 L HN 0.843 nan 8.230 nan 0.000 0.431 333 A N 1.345 124.187 122.820 0.037 0.000 2.529 333 A HA 0.908 5.222 4.320 -0.009 0.000 0.296 333 A C -1.765 175.847 177.584 0.047 0.000 1.205 333 A CA -0.521 51.478 52.037 -0.064 0.000 0.671 333 A CB 1.364 20.253 19.000 -0.185 0.000 1.301 333 A HN 0.363 nan 8.150 nan 0.000 0.450 334 Y N -2.933 117.382 120.300 0.026 0.000 2.553 334 Y HA 0.853 5.397 4.550 -0.009 0.000 0.347 334 Y C 0.463 176.434 175.900 0.117 0.000 1.019 334 Y CA -0.193 57.955 58.100 0.079 0.000 1.032 334 Y CB 1.848 40.362 38.460 0.090 0.000 1.284 334 Y HN 0.634 nan 8.280 nan 0.000 0.466 335 S N 0.431 116.314 115.700 0.304 0.000 3.050 335 S HA 0.408 4.873 4.470 -0.009 0.000 0.261 335 S C 0.832 175.559 174.600 0.212 0.000 1.057 335 S CA 0.660 59.003 58.200 0.239 0.000 1.012 335 S CB -0.275 62.979 63.200 0.091 0.000 0.919 335 S HN 1.984 nan 8.310 nan 0.000 0.429 336 A N 1.246 124.140 122.820 0.123 0.000 3.168 336 A HA -0.141 4.173 4.320 -0.009 0.000 0.249 336 A C 0.605 178.218 177.584 0.048 0.000 1.280 336 A CA 1.864 53.929 52.037 0.046 0.000 1.128 336 A CB -2.076 16.925 19.000 0.003 0.000 1.160 336 A HN 0.973 nan 8.150 nan 0.000 0.900 337 R N -3.330 117.208 120.500 0.064 0.000 4.837 337 R HA 0.202 4.537 4.340 -0.009 0.000 0.225 337 R C 0.250 176.581 176.300 0.053 0.000 0.896 337 R CA -0.109 56.023 56.100 0.054 0.000 0.587 337 R CB -0.631 29.699 30.300 0.049 0.000 2.075 337 R HN 0.804 nan 8.270 nan 0.000 0.355 338 N N 2.371 121.097 118.700 0.044 0.000 2.828 338 N HA -0.213 4.522 4.740 -0.009 0.000 0.277 338 N C 0.152 175.685 175.510 0.039 0.000 0.971 338 N CA 0.993 54.064 53.050 0.034 0.000 0.861 338 N CB 0.027 38.522 38.487 0.013 0.000 0.925 338 N HN 0.442 nan 8.380 nan 0.000 0.585 339 R N 0.788 121.314 120.500 0.042 0.000 3.564 339 R HA -0.070 4.265 4.340 -0.009 0.000 0.211 339 R C 1.114 177.443 176.300 0.048 0.000 0.862 339 R CA 1.298 57.424 56.100 0.043 0.000 1.169 339 R CB -1.027 29.293 30.300 0.033 0.000 0.784 339 R HN 0.399 nan 8.270 nan 0.000 0.444 340 S N -2.730 113.000 115.700 0.051 0.000 1.929 340 S HA -0.239 4.226 4.470 -0.009 0.000 0.234 340 S C 0.141 174.788 174.600 0.077 0.000 1.022 340 S CA 1.339 59.584 58.200 0.076 0.000 1.520 340 S CB -1.820 61.432 63.200 0.086 0.000 1.942 340 S HN 1.287 nan 8.310 nan 0.000 0.555 341 A N 1.863 124.721 122.820 0.065 0.000 2.410 341 A HA 0.585 4.900 4.320 -0.009 0.000 0.292 341 A C 1.170 178.812 177.584 0.096 0.000 1.232 341 A CA 0.809 52.886 52.037 0.066 0.000 0.893 341 A CB 0.122 19.152 19.000 0.050 0.000 1.131 341 A HN 1.363 nan 8.150 nan 0.000 0.530 342 S N 2.609 118.391 115.700 0.137 0.000 2.547 342 S HA 0.079 4.543 4.470 -0.009 0.000 0.235 342 S C 0.501 175.213 174.600 0.186 0.000 0.980 342 S CA 0.524 58.851 58.200 0.213 0.000 0.941 342 S CB -0.350 63.062 63.200 0.353 0.000 0.763 342 S HN 0.547 nan 8.310 nan 0.000 0.532 343 I N 1.704 122.370 120.570 0.161 0.000 2.439 343 I HA 0.451 4.616 4.170 -0.009 0.000 0.285 343 I C -0.264 175.940 176.117 0.146 0.000 1.021 343 I CA -0.446 60.949 61.300 0.160 0.000 1.091 343 I CB 1.808 39.946 38.000 0.229 0.000 1.242 343 I HN 0.139 nan 8.210 nan 0.000 0.439 344 R N 7.376 127.924 120.500 0.080 0.000 2.437 344 R HA 0.535 4.869 4.340 -0.009 0.000 0.310 344 R C -0.622 175.692 176.300 0.023 0.000 0.955 344 R CA -0.629 55.510 56.100 0.065 0.000 0.851 344 R CB 1.299 31.619 30.300 0.032 0.000 1.161 344 R HN 0.580 nan 8.270 nan 0.000 0.446 345 I N 3.779 124.374 120.570 0.042 0.000 2.310 345 I HA 0.444 4.608 4.170 -0.009 0.000 0.287 345 I C -2.476 173.601 176.117 -0.066 0.000 1.073 345 I CA -3.252 58.031 61.300 -0.030 0.000 1.216 345 I CB 0.258 38.248 38.000 -0.015 0.000 1.415 345 I HN 0.460 nan 8.210 nan 0.000 0.480 346 P HA 0.011 nan 4.420 nan 0.000 0.270 346 P C 0.613 177.854 177.300 -0.098 0.000 1.223 346 P CA 0.020 63.064 63.100 -0.093 0.000 0.785 346 P CB 1.523 33.134 31.700 -0.148 0.000 0.923 347 V N 2.397 122.267 119.914 -0.074 0.000 4.170 347 V HA -0.097 4.017 4.120 -0.009 0.000 0.295 347 V C 1.158 177.198 176.094 -0.091 0.000 1.025 347 V CA 1.783 64.036 62.300 -0.079 0.000 1.092 347 V CB 0.096 31.888 31.823 -0.053 0.000 1.173 347 V HN 0.567 nan 8.190 nan 0.000 0.466 348 V N -2.417 117.447 119.914 -0.082 0.000 4.732 348 V HA 0.773 4.887 4.120 -0.009 0.000 0.145 348 V C 1.035 177.086 176.094 -0.072 0.000 1.249 348 V CA 1.045 63.293 62.300 -0.086 0.000 1.164 348 V CB -0.545 31.221 31.823 -0.095 0.000 1.415 348 V HN 2.718 nan 8.190 nan 0.000 0.617 349 A N 0.799 123.581 122.820 -0.062 0.000 4.951 349 A HA -0.135 4.179 4.320 -0.009 0.000 0.255 349 A C 0.713 178.266 177.584 -0.052 0.000 2.318 349 A CA 0.839 52.845 52.037 -0.051 0.000 0.714 349 A CB -2.418 16.553 19.000 -0.048 0.000 1.005 349 A HN 2.163 nan 8.150 nan 0.000 0.316 350 S N 2.615 118.284 115.700 -0.052 0.000 2.555 350 S HA 0.385 4.849 4.470 -0.009 0.000 0.293 350 S C -0.889 173.674 174.600 -0.062 0.000 1.248 350 S CA -0.026 58.142 58.200 -0.052 0.000 1.096 350 S CB 0.591 63.758 63.200 -0.055 0.000 0.881 350 S HN 0.763 nan 8.310 nan 0.000 0.498 351 P HA -0.156 nan 4.420 nan 0.000 0.221 351 P C 1.204 178.467 177.300 -0.062 0.000 1.145 351 P CA 0.694 63.763 63.100 -0.052 0.000 0.795 351 P CB 0.171 31.849 31.700 -0.037 0.000 0.775 352 K N 0.513 120.876 120.400 -0.062 0.000 2.144 352 K HA -0.124 4.191 4.320 -0.009 0.000 0.209 352 K C 1.179 177.715 176.600 -0.106 0.000 1.047 352 K CA 1.435 57.679 56.287 -0.071 0.000 0.927 352 K CB -0.578 31.884 32.500 -0.062 0.000 0.716 352 K HN 0.173 nan 8.250 nan 0.000 0.454 353 A N 1.428 124.176 122.820 -0.121 0.000 2.893 353 A HA 0.424 4.739 4.320 -0.009 0.000 0.333 353 A C -0.776 176.715 177.584 -0.155 0.000 1.152 353 A CA -0.666 51.268 52.037 -0.171 0.000 0.782 353 A CB 0.543 19.423 19.000 -0.200 0.000 1.108 353 A HN 0.055 nan 8.150 nan 0.000 0.469 354 R N 1.138 121.554 120.500 -0.141 0.000 2.514 354 R HA 0.825 5.159 4.340 -0.009 0.000 0.301 354 R C -0.236 175.976 176.300 -0.147 0.000 0.962 354 R CA -0.216 55.814 56.100 -0.117 0.000 0.882 354 R CB 0.759 31.019 30.300 -0.067 0.000 1.143 354 R HN 0.738 nan 8.270 nan 0.000 0.452 355 R N 3.049 123.446 120.500 -0.171 0.000 3.015 355 R HA 0.563 4.897 4.340 -0.009 0.000 0.258 355 R C -1.066 175.139 176.300 -0.159 0.000 1.172 355 R CA -0.864 55.097 56.100 -0.232 0.000 1.003 355 R CB 0.621 30.715 30.300 -0.343 0.000 1.326 355 R HN 0.330 nan 8.270 nan 0.000 0.449 356 I N 1.038 121.494 120.570 -0.191 0.000 2.447 356 I HA 0.316 4.480 4.170 -0.009 0.000 0.287 356 I C -0.918 175.140 176.117 -0.099 0.000 1.023 356 I CA -0.454 60.798 61.300 -0.080 0.000 1.083 356 I CB 1.778 39.804 38.000 0.043 0.000 1.245 356 I HN 0.686 nan 8.210 nan 0.000 0.434 357 E N 6.472 126.636 120.200 -0.059 0.000 2.114 357 E HA 0.389 4.734 4.350 -0.009 0.000 0.266 357 E C -1.150 175.470 176.600 0.033 0.000 0.896 357 E CA -0.487 55.967 56.400 0.090 0.000 0.750 357 E CB 1.780 31.558 29.700 0.130 0.000 1.121 357 E HN 0.405 nan 8.360 nan 0.000 0.413 358 V N 4.754 124.676 119.914 0.014 0.000 2.311 358 V HA 0.543 4.657 4.120 -0.009 0.000 0.275 358 V C -1.103 174.830 176.094 -0.268 0.000 1.022 358 V CA -0.661 61.572 62.300 -0.111 0.000 0.830 358 V CB 0.560 32.308 31.823 -0.125 0.000 1.012 358 V HN 0.567 nan 8.190 nan 0.000 0.452 359 R N 6.561 126.916 120.500 -0.241 0.000 2.255 359 R HA 0.771 5.105 4.340 -0.009 0.000 0.326 359 R C -0.104 176.198 176.300 0.003 0.000 0.986 359 R CA -0.109 55.851 56.100 -0.233 0.000 0.847 359 R CB 0.732 30.670 30.300 -0.605 0.000 1.111 359 R HN 0.918 nan 8.270 nan 0.000 0.452 360 F N -2.448 117.557 119.950 0.090 0.000 2.093 360 F HA 0.258 4.779 4.527 -0.010 0.000 0.443 360 F C -2.376 173.459 175.800 0.058 0.000 0.870 360 F CA -0.911 57.132 58.000 0.072 0.000 0.787 360 F CB -0.435 38.604 39.000 0.065 0.000 1.238 360 F HN 0.252 nan 8.300 nan 0.000 0.522 361 P HA 0.192 nan 4.420 nan 0.000 0.266 361 P C -1.236 176.134 177.300 0.116 0.000 1.195 361 P CA 0.764 63.945 63.100 0.135 0.000 0.768 361 P CB 0.645 32.339 31.700 -0.010 0.000 0.838 362 D N 1.858 122.308 120.400 0.084 0.000 2.619 362 D HA 0.291 4.925 4.640 -0.009 0.000 0.241 362 D C -2.151 174.185 176.300 0.061 0.000 1.087 362 D CA -2.449 51.600 54.000 0.083 0.000 0.851 362 D CB 0.616 41.466 40.800 0.085 0.000 1.474 362 D HN 0.075 nan 8.370 nan 0.000 0.478 363 P HA -0.256 nan 4.420 nan 0.000 0.223 363 P C 0.720 178.045 177.300 0.041 0.000 1.138 363 P CA 1.143 64.299 63.100 0.094 0.000 0.787 363 P CB -0.100 31.794 31.700 0.323 0.000 0.752 364 A N -1.681 121.172 122.820 0.056 0.000 2.337 364 A HA 0.496 4.811 4.320 -0.009 0.000 0.227 364 A C 1.072 178.654 177.584 -0.003 0.000 1.259 364 A CA 0.190 52.254 52.037 0.046 0.000 0.870 364 A CB -0.265 18.783 19.000 0.080 0.000 0.927 364 A HN 0.270 nan 8.150 nan 0.000 0.497 365 A N 0.605 123.382 122.820 -0.072 0.000 2.330 365 A HA 0.580 4.894 4.320 -0.009 0.000 0.329 365 A C -0.563 176.910 177.584 -0.186 0.000 1.135 365 A CA -0.940 51.042 52.037 -0.092 0.000 0.817 365 A CB 0.417 19.356 19.000 -0.102 0.000 1.269 365 A HN 0.392 nan 8.150 nan 0.000 0.469 366 N N 2.174 120.793 118.700 -0.136 0.000 2.416 366 N HA 0.216 4.951 4.740 -0.009 0.000 0.265 366 N C -2.526 172.730 175.510 -0.424 0.000 1.195 366 N CA -1.865 51.054 53.050 -0.219 0.000 0.943 366 N CB 0.171 38.612 38.487 -0.078 0.000 1.115 366 N HN 0.183 nan 8.380 nan 0.000 0.481 367 P HA -0.224 nan 4.420 nan 0.000 0.218 367 P C 0.739 177.513 177.300 -0.876 0.000 1.150 367 P CA 1.488 63.887 63.100 -1.168 0.000 0.841 367 P CB -0.042 31.146 31.700 -0.855 0.000 0.784 368 Y N -0.688 119.428 120.300 -0.305 0.000 2.034 368 Y HA -0.229 4.316 4.550 -0.009 0.000 0.269 368 Y C 2.525 178.340 175.900 -0.143 0.000 1.125 368 Y CA 0.612 58.625 58.100 -0.146 0.000 1.097 368 Y CB -1.309 37.097 38.460 -0.091 0.000 0.978 368 Y HN -0.194 nan 8.280 nan 0.000 0.480 369 L N -0.603 120.651 121.223 0.052 0.000 1.971 369 L HA -0.339 3.996 4.340 -0.009 0.000 0.215 369 L C 2.835 179.722 176.870 0.028 0.000 1.072 369 L CA 1.524 56.405 54.840 0.069 0.000 0.758 369 L CB -1.292 40.776 42.059 0.014 0.000 0.889 369 L HN 0.548 nan 8.230 nan 0.000 0.433 370 C N 0.618 119.839 119.300 -0.132 0.000 2.359 370 C HA -0.281 4.174 4.460 -0.009 0.000 0.277 370 C C 2.758 177.718 174.990 -0.049 0.000 1.192 370 C CA 1.212 60.138 59.018 -0.154 0.000 1.759 370 C CB -1.137 26.374 27.740 -0.381 0.000 2.038 370 C HN 0.432 nan 8.230 nan 0.000 0.448 371 F N 1.507 121.328 119.950 -0.216 0.000 2.043 371 F HA -0.179 4.343 4.527 -0.009 0.000 0.297 371 F C 2.748 178.488 175.800 -0.100 0.000 1.121 371 F CA 1.320 58.997 58.000 -0.539 0.000 1.199 371 F CB -1.008 37.435 39.000 -0.928 0.000 0.968 371 F HN 0.421 nan 8.300 nan 0.000 0.478 372 A N 0.720 123.652 122.820 0.185 0.000 1.859 372 A HA -0.328 3.986 4.320 -0.009 0.000 0.218 372 A C 2.366 180.127 177.584 0.294 0.000 1.242 372 A CA 2.646 54.812 52.037 0.214 0.000 0.661 372 A CB -1.587 17.486 19.000 0.121 0.000 0.842 372 A HN 0.400 nan 8.150 nan 0.000 0.455 373 A N -1.299 121.707 122.820 0.310 0.000 1.927 373 A HA -0.134 4.180 4.320 -0.009 0.000 0.220 373 A C 2.104 179.900 177.584 0.353 0.000 1.185 373 A CA 2.024 54.234 52.037 0.288 0.000 0.639 373 A CB -0.652 18.446 19.000 0.164 0.000 0.820 373 A HN 0.490 nan 8.150 nan 0.000 0.451 374 L N -0.425 121.015 121.223 0.361 0.000 1.956 374 L HA -0.191 4.144 4.340 -0.009 0.000 0.216 374 L C 2.509 179.638 176.870 0.432 0.000 1.073 374 L CA 2.011 57.113 54.840 0.435 0.000 0.762 374 L CB -1.298 41.108 42.059 0.579 0.000 0.889 374 L HN 0.512 nan 8.230 nan 0.000 0.433 375 L N -1.131 120.421 121.223 0.548 0.000 1.951 375 L HA -0.328 4.006 4.340 -0.009 0.000 0.222 375 L C 2.617 179.662 176.870 0.292 0.000 1.078 375 L CA 2.093 57.236 54.840 0.504 0.000 0.778 375 L CB -0.484 41.899 42.059 0.540 0.000 0.893 375 L HN 0.319 nan 8.230 nan 0.000 0.436 376 M N -0.468 119.292 119.600 0.265 0.000 2.146 376 M HA -0.299 4.176 4.480 -0.009 0.000 0.251 376 M C 2.245 178.703 176.300 0.264 0.000 1.083 376 M CA 2.302 57.707 55.300 0.176 0.000 1.076 376 M CB -1.571 31.105 32.600 0.127 0.000 1.332 376 M HN 0.542 nan 8.290 nan 0.000 0.400 377 A N -0.816 122.201 122.820 0.328 0.000 1.831 377 A HA 0.148 4.463 4.320 -0.009 0.000 0.213 377 A C 2.349 179.920 177.584 -0.021 0.000 1.223 377 A CA 1.749 53.913 52.037 0.211 0.000 0.604 377 A CB -1.629 17.428 19.000 0.094 0.000 0.878 377 A HN 0.475 nan 8.150 nan 0.000 0.450 378 G N 0.669 109.298 108.800 -0.286 0.000 2.873 378 G HA2 -0.403 3.552 3.960 -0.009 0.000 0.233 378 G HA3 -0.403 3.552 3.960 -0.009 0.000 0.233 378 G C 1.381 175.836 174.900 -0.741 0.000 1.124 378 G CA 2.393 46.762 45.100 -1.219 0.000 0.747 378 G HN 1.038 nan 8.290 nan 0.000 0.644 379 L N -0.219 120.887 121.223 -0.196 0.000 2.127 379 L HA 0.283 4.618 4.340 -0.009 0.000 0.203 379 L C 1.984 178.930 176.870 0.126 0.000 1.080 379 L CA 2.149 57.056 54.840 0.112 0.000 0.768 379 L CB -1.303 40.928 42.059 0.287 0.000 0.924 379 L HN 0.253 nan 8.230 nan 0.000 0.444 380 D N 0.243 120.730 120.400 0.144 0.000 2.271 380 D HA -0.145 4.490 4.640 -0.009 0.000 0.207 380 D C 2.037 178.428 176.300 0.151 0.000 0.983 380 D CA 1.578 55.681 54.000 0.172 0.000 0.878 380 D CB -0.258 40.674 40.800 0.220 0.000 0.920 380 D HN 0.460 nan 8.370 nan 0.000 0.479 381 G N 0.401 109.266 108.800 0.109 0.000 2.456 381 G HA2 -0.134 3.821 3.960 -0.009 0.000 0.213 381 G HA3 -0.134 3.821 3.960 -0.009 0.000 0.213 381 G C 1.621 176.663 174.900 0.237 0.000 1.215 381 G CA 0.414 45.593 45.100 0.131 0.000 0.805 381 G HN 0.276 nan 8.290 nan 0.000 0.537 382 I N 0.825 121.522 120.570 0.211 0.000 2.147 382 I HA -0.182 3.982 4.170 -0.009 0.000 0.245 382 I C 2.404 178.548 176.117 0.045 0.000 1.059 382 I CA 1.480 62.895 61.300 0.192 0.000 1.320 382 I CB -0.433 37.686 38.000 0.198 0.000 1.021 382 I HN 0.147 nan 8.210 nan 0.000 0.415 383 K N 1.119 121.576 120.400 0.095 0.000 2.345 383 K HA -0.126 4.188 4.320 -0.009 0.000 0.247 383 K C 0.679 177.318 176.600 0.065 0.000 0.935 383 K CA 0.448 56.778 56.287 0.073 0.000 1.019 383 K CB -0.748 31.824 32.500 0.119 0.000 1.182 383 K HN 0.456 nan 8.250 nan 0.000 0.677 384 N N 2.328 121.085 118.700 0.094 0.000 2.381 384 N HA -0.096 4.638 4.740 -0.009 0.000 0.288 384 N C 0.236 175.838 175.510 0.154 0.000 1.346 384 N CA 0.373 53.481 53.050 0.097 0.000 0.970 384 N CB 0.015 38.555 38.487 0.088 0.000 1.351 384 N HN 0.450 nan 8.380 nan 0.000 0.488 385 K N 1.776 122.282 120.400 0.176 0.000 1.783 385 K HA -0.346 3.969 4.320 -0.009 0.000 0.115 385 K C 0.083 177.004 176.600 0.534 0.000 1.071 385 K CA 1.304 57.823 56.287 0.387 0.000 0.377 385 K CB -1.057 31.586 32.500 0.238 0.000 0.613 385 K HN 0.540 nan 8.250 nan 0.000 0.922 386 I N 0.951 121.672 120.570 0.252 0.000 8.150 386 I HA -0.183 3.981 4.170 -0.009 0.000 0.126 386 I C -0.873 175.215 176.117 -0.048 0.000 1.852 386 I CA 1.652 63.011 61.300 0.098 0.000 2.037 386 I CB -0.236 37.820 38.000 0.094 0.000 3.778 386 I HN 0.743 nan 8.210 nan 0.000 0.169 387 H N 8.863 127.831 119.070 -0.170 0.000 3.096 387 H HA 0.357 4.908 4.556 -0.009 0.000 0.335 387 H C -2.149 173.096 175.328 -0.138 0.000 0.990 387 H CA -1.299 54.587 56.048 -0.270 0.000 1.393 387 H CB 1.933 31.535 29.762 -0.267 0.000 1.742 387 H HN 0.388 nan 8.280 nan 0.000 0.501 388 P HA -0.262 nan 4.420 nan 0.000 0.221 388 P C 0.887 177.971 177.300 -0.361 0.000 1.107 388 P CA 2.598 65.488 63.100 -0.350 0.000 0.986 388 P CB 0.069 31.556 31.700 -0.354 0.000 0.774 389 G N -1.310 107.000 108.800 -0.818 0.000 2.464 389 G HA2 -0.132 3.823 3.960 -0.009 0.000 0.216 389 G HA3 -0.132 3.823 3.960 -0.009 0.000 0.216 389 G C -0.884 173.947 174.900 -0.114 0.000 1.186 389 G CA 0.012 44.947 45.100 -0.275 0.000 1.010 389 G HN 0.417 nan 8.290 nan 0.000 0.585 390 E N 2.454 122.563 120.200 -0.151 0.000 2.280 390 E HA 0.633 4.978 4.350 -0.009 0.000 0.264 390 E C -1.625 174.583 176.600 -0.654 0.000 1.064 390 E CA -1.140 55.099 56.400 -0.268 0.000 0.900 390 E CB 1.045 30.618 29.700 -0.212 0.000 1.123 390 E HN 0.482 nan 8.360 nan 0.000 0.418 391 P HA 0.050 nan 4.420 nan 0.000 0.277 391 P C 0.217 177.219 177.300 -0.497 0.000 1.271 391 P CA -0.424 62.036 63.100 -1.065 0.000 0.795 391 P CB 0.817 32.164 31.700 -0.589 0.000 1.101 392 M N 0.651 120.038 119.600 -0.356 0.000 2.214 392 M HA -0.078 4.396 4.480 -0.009 0.000 0.257 392 M C 0.451 176.676 176.300 -0.125 0.000 1.125 392 M CA 1.921 57.106 55.300 -0.192 0.000 1.099 392 M CB -2.091 30.434 32.600 -0.123 0.000 1.209 392 M HN 0.426 nan 8.290 nan 0.000 0.448 393 D N -0.592 119.768 120.400 -0.067 0.000 2.978 393 D HA -0.175 4.460 4.640 -0.009 0.000 0.205 393 D C -0.404 175.862 176.300 -0.058 0.000 1.093 393 D CA 0.996 54.976 54.000 -0.035 0.000 1.006 393 D CB -1.029 39.758 40.800 -0.021 0.000 1.116 393 D HN 0.407 nan 8.370 nan 0.000 0.419 394 K N 0.418 120.770 120.400 -0.080 0.000 2.752 394 K HA 0.257 4.571 4.320 -0.009 0.000 0.199 394 K C -0.625 175.908 176.600 -0.112 0.000 1.069 394 K CA -0.734 55.483 56.287 -0.118 0.000 1.033 394 K CB 0.952 33.377 32.500 -0.124 0.000 1.229 394 K HN 0.032 nan 8.250 nan 0.000 0.572 395 N N 2.659 121.306 118.700 -0.089 0.000 2.359 395 N HA -0.106 4.628 4.740 -0.009 0.000 0.261 395 N C 1.374 176.898 175.510 0.023 0.000 1.267 395 N CA 0.094 53.146 53.050 0.004 0.000 0.864 395 N CB 0.441 38.988 38.487 0.100 0.000 1.063 395 N HN 0.602 nan 8.380 nan 0.000 0.474 396 L N 5.824 127.097 121.223 0.084 0.000 2.645 396 L HA -0.448 3.886 4.340 -0.009 0.000 0.241 396 L C 1.430 178.389 176.870 0.149 0.000 2.000 396 L CA 2.603 57.512 54.840 0.115 0.000 0.772 396 L CB -1.266 40.892 42.059 0.164 0.000 1.505 396 L HN 0.968 nan 8.230 nan 0.000 0.393 397 Y N 0.740 121.065 120.300 0.041 0.000 3.091 397 Y HA -0.290 4.254 4.550 -0.009 0.000 0.217 397 Y C -0.580 175.329 175.900 0.015 0.000 1.070 397 Y CA 0.396 58.513 58.100 0.029 0.000 1.389 397 Y CB -1.645 36.839 38.460 0.040 0.000 1.135 397 Y HN 0.435 nan 8.280 nan 0.000 0.684 398 D N 2.736 123.237 120.400 0.168 0.000 2.392 398 D HA 0.190 4.824 4.640 -0.009 0.000 0.228 398 D C 0.363 176.707 176.300 0.072 0.000 1.074 398 D CA -0.342 53.715 54.000 0.095 0.000 0.838 398 D CB 1.432 42.235 40.800 0.004 0.000 1.067 398 D HN 0.491 nan 8.370 nan 0.000 0.511 399 L N 4.389 125.659 121.223 0.078 0.000 4.037 399 L HA -0.249 4.085 4.340 -0.009 0.000 0.495 399 L C -1.583 175.312 176.870 0.041 0.000 1.050 399 L CA 0.140 55.010 54.840 0.050 0.000 0.670 399 L CB -0.838 41.240 42.059 0.032 0.000 1.178 399 L HN 0.277 nan 8.230 nan 0.000 0.733 400 P HA -0.360 nan 4.420 nan 0.000 0.231 400 P C -1.348 175.969 177.300 0.028 0.000 0.982 400 P CA 3.265 66.389 63.100 0.040 0.000 1.072 400 P CB -1.480 30.237 31.700 0.027 0.000 0.706 401 P HA -0.123 nan 4.420 nan 0.000 0.206 401 P C 0.699 178.006 177.300 0.011 0.000 1.085 401 P CA 0.790 63.896 63.100 0.010 0.000 0.746 401 P CB -0.496 31.208 31.700 0.007 0.000 0.586 402 E N -0.031 120.174 120.200 0.008 0.000 2.405 402 E HA -0.318 4.026 4.350 -0.009 0.000 0.240 402 E C -0.197 176.403 176.600 -0.001 0.000 1.269 402 E CA 1.002 57.405 56.400 0.005 0.000 0.716 402 E CB -1.002 28.706 29.700 0.012 0.000 1.228 402 E HN 0.352 nan 8.360 nan 0.000 0.393 403 E N -4.553 115.646 120.200 -0.003 0.000 3.760 403 E HA -0.378 3.967 4.350 -0.009 0.000 0.317 403 E C 1.077 177.672 176.600 -0.008 0.000 0.730 403 E CA 1.515 57.910 56.400 -0.008 0.000 1.106 403 E CB -1.967 27.725 29.700 -0.013 0.000 1.574 403 E HN 0.586 nan 8.360 nan 0.000 0.451 404 A N 1.390 124.209 122.820 -0.001 0.000 1.978 404 A HA -0.243 4.071 4.320 -0.009 0.000 0.220 404 A C 2.168 179.758 177.584 0.009 0.000 1.170 404 A CA 2.480 54.520 52.037 0.005 0.000 0.636 404 A CB -0.531 18.483 19.000 0.023 0.000 0.810 404 A HN 0.490 nan 8.150 nan 0.000 0.448 405 K N -0.078 120.327 120.400 0.008 0.000 2.097 405 K HA -0.100 4.215 4.320 -0.009 0.000 0.205 405 K C 1.837 178.436 176.600 -0.003 0.000 1.050 405 K CA 1.449 57.739 56.287 0.005 0.000 0.938 405 K CB -0.264 32.238 32.500 0.003 0.000 0.718 405 K HN 0.433 nan 8.250 nan 0.000 0.442 406 E N 1.189 121.384 120.200 -0.007 0.000 2.072 406 E HA -0.138 4.206 4.350 -0.009 0.000 0.191 406 E C 0.549 177.139 176.600 -0.017 0.000 0.985 406 E CA 0.251 56.643 56.400 -0.013 0.000 0.801 406 E CB 0.004 29.695 29.700 -0.015 0.000 0.750 406 E HN 0.310 nan 8.360 nan 0.000 0.452 407 I N 3.165 123.725 120.570 -0.017 0.000 2.989 407 I HA -0.102 4.062 4.170 -0.009 0.000 0.311 407 I C -2.054 174.052 176.117 -0.019 0.000 1.221 407 I CA -0.993 60.295 61.300 -0.021 0.000 1.449 407 I CB 0.065 38.056 38.000 -0.015 0.000 1.325 407 I HN -0.043 nan 8.210 nan 0.000 0.557 408 P HA 0.052 nan 4.420 nan 0.000 0.263 408 P C -0.857 176.431 177.300 -0.021 0.000 1.195 408 P CA 0.134 63.217 63.100 -0.027 0.000 0.762 408 P CB 0.397 32.077 31.700 -0.034 0.000 0.799 409 Q N 1.553 121.337 119.800 -0.025 0.000 2.348 409 Q HA 0.236 4.570 4.340 -0.009 0.000 0.271 409 Q C 0.320 176.289 176.000 -0.051 0.000 1.067 409 Q CA -0.929 54.860 55.803 -0.024 0.000 0.839 409 Q CB 2.043 30.775 28.738 -0.010 0.000 1.354 409 Q HN 0.107 nan 8.270 nan 0.000 0.447 410 V N 1.798 121.672 119.914 -0.066 0.000 3.488 410 V HA -0.069 4.046 4.120 -0.009 0.000 0.286 410 V C 0.816 176.845 176.094 -0.108 0.000 1.206 410 V CA 1.565 63.768 62.300 -0.162 0.000 1.238 410 V CB -1.729 29.968 31.823 -0.210 0.000 1.004 410 V HN 0.941 nan 8.190 nan 0.000 0.445 411 A N -0.347 122.440 122.820 -0.055 0.000 2.816 411 A HA -0.174 4.140 4.320 -0.009 0.000 0.270 411 A C 1.204 178.793 177.584 0.009 0.000 1.413 411 A CA 0.647 52.668 52.037 -0.027 0.000 0.866 411 A CB -2.272 16.715 19.000 -0.021 0.000 1.032 411 A HN 1.611 nan 8.150 nan 0.000 0.642 412 G N -0.701 108.130 108.800 0.052 0.000 2.115 412 G HA2 0.476 4.430 3.960 -0.009 0.000 0.244 412 G HA3 0.476 4.430 3.960 -0.009 0.000 0.244 412 G C 0.458 175.243 174.900 -0.191 0.000 1.105 412 G CA 1.113 46.283 45.100 0.116 0.000 0.893 412 G HN 2.103 nan 8.290 nan 0.000 0.443 413 S N 1.418 116.647 115.700 -0.786 0.000 3.573 413 S HA -0.171 4.293 4.470 -0.009 0.000 0.853 413 S C 0.954 174.966 174.600 -0.980 0.000 0.417 413 S CA 0.031 57.652 58.200 -0.966 0.000 1.418 413 S CB -1.561 61.430 63.200 -0.348 0.000 0.841 413 S HN 1.054 nan 8.310 nan 0.000 1.109 414 L N 1.838 122.326 121.223 -1.225 0.000 2.199 414 L HA -0.406 3.929 4.340 -0.009 0.000 0.248 414 L C 2.576 179.316 176.870 -0.218 0.000 1.116 414 L CA 2.874 57.457 54.840 -0.429 0.000 0.843 414 L CB -0.507 41.529 42.059 -0.038 0.000 0.961 414 L HN 0.978 nan 8.230 nan 0.000 0.441 415 E N -0.410 119.699 120.200 -0.152 0.000 2.246 415 E HA -0.423 3.921 4.350 -0.009 0.000 0.232 415 E C 1.830 178.376 176.600 -0.090 0.000 1.087 415 E CA 2.586 58.930 56.400 -0.093 0.000 0.964 415 E CB -0.428 29.221 29.700 -0.086 0.000 0.827 415 E HN 0.623 nan 8.360 nan 0.000 0.476 416 E N -0.313 119.809 120.200 -0.130 0.000 2.048 416 E HA -0.316 4.029 4.350 -0.009 0.000 0.202 416 E C 2.006 178.566 176.600 -0.067 0.000 1.021 416 E CA 1.810 58.147 56.400 -0.105 0.000 0.825 416 E CB -0.445 29.171 29.700 -0.139 0.000 0.756 416 E HN 0.431 nan 8.360 nan 0.000 0.454 417 A N 1.276 124.041 122.820 -0.091 0.000 1.883 417 A HA -0.204 4.110 4.320 -0.009 0.000 0.217 417 A C 2.326 179.941 177.584 0.053 0.000 1.186 417 A CA 1.510 53.556 52.037 0.015 0.000 0.624 417 A CB -0.869 18.195 19.000 0.107 0.000 0.822 417 A HN 0.424 nan 8.150 nan 0.000 0.444 418 L N -0.575 120.669 121.223 0.035 0.000 1.997 418 L HA -0.310 4.024 4.340 -0.009 0.000 0.216 418 L C 2.384 179.281 176.870 0.045 0.000 1.074 418 L CA 2.540 57.412 54.840 0.053 0.000 0.763 418 L CB -1.228 40.840 42.059 0.015 0.000 0.890 418 L HN 0.496 nan 8.230 nan 0.000 0.434 419 N N -0.240 118.470 118.700 0.017 0.000 2.005 419 N HA -0.218 4.517 4.740 -0.009 0.000 0.199 419 N C 1.828 177.358 175.510 0.032 0.000 1.054 419 N CA 1.997 55.056 53.050 0.016 0.000 0.864 419 N CB -0.481 38.004 38.487 -0.005 0.000 1.063 419 N HN 0.399 nan 8.380 nan 0.000 0.428 420 A N 1.172 124.011 122.820 0.033 0.000 1.887 420 A HA -0.305 4.009 4.320 -0.009 0.000 0.225 420 A C 2.220 179.851 177.584 0.078 0.000 1.464 420 A CA 2.297 54.365 52.037 0.052 0.000 0.717 420 A CB -1.459 17.574 19.000 0.056 0.000 0.848 420 A HN 0.439 nan 8.150 nan 0.000 0.477 421 L N -0.832 120.442 121.223 0.086 0.000 2.051 421 L HA -0.290 4.045 4.340 -0.009 0.000 0.214 421 L C 2.323 179.224 176.870 0.051 0.000 1.076 421 L CA 2.634 57.521 54.840 0.078 0.000 0.758 421 L CB -0.475 41.628 42.059 0.074 0.000 0.890 421 L HN 0.633 nan 8.230 nan 0.000 0.433 422 D N -0.658 119.772 120.400 0.050 0.000 2.158 422 D HA -0.214 4.420 4.640 -0.009 0.000 0.197 422 D C 1.905 178.227 176.300 0.037 0.000 0.995 422 D CA 1.562 55.584 54.000 0.037 0.000 0.846 422 D CB 0.115 40.934 40.800 0.031 0.000 0.941 422 D HN 0.252 nan 8.370 nan 0.000 0.456 423 L N 0.215 121.467 121.223 0.050 0.000 2.145 423 L HA 0.072 4.406 4.340 -0.009 0.000 0.201 423 L C 2.081 179.004 176.870 0.089 0.000 1.075 423 L CA 1.029 55.904 54.840 0.058 0.000 0.773 423 L CB -0.889 41.201 42.059 0.052 0.000 0.936 423 L HN -0.029 nan 8.230 nan 0.000 0.451 424 D N -0.296 120.183 120.400 0.132 0.000 2.221 424 D HA -0.170 4.465 4.640 -0.009 0.000 0.204 424 D C 1.739 178.154 176.300 0.190 0.000 0.982 424 D CA 0.287 54.432 54.000 0.240 0.000 0.857 424 D CB 0.202 41.218 40.800 0.359 0.000 0.934 424 D HN 0.022 nan 8.370 nan 0.000 0.475 425 R N 0.651 121.174 120.500 0.037 0.000 2.373 425 R HA -0.296 4.038 4.340 -0.009 0.000 0.175 425 R C 1.740 177.934 176.300 -0.178 0.000 0.903 425 R CA 1.738 57.786 56.100 -0.086 0.000 0.256 425 R CB -1.555 28.732 30.300 -0.021 0.000 0.628 425 R HN 0.302 nan 8.270 nan 0.000 0.234 426 E N -0.222 119.958 120.200 -0.033 0.000 2.223 426 E HA -0.250 4.094 4.350 -0.009 0.000 0.249 426 E C 1.834 178.369 176.600 -0.108 0.000 1.008 426 E CA 2.180 58.576 56.400 -0.006 0.000 0.975 426 E CB -1.121 28.648 29.700 0.116 0.000 0.901 426 E HN 0.611 nan 8.360 nan 0.000 0.537 427 F N 0.087 119.957 119.950 -0.133 0.000 2.304 427 F HA -0.214 4.307 4.527 -0.010 0.000 0.301 427 F C 1.868 177.572 175.800 -0.159 0.000 1.052 427 F CA 0.818 58.707 58.000 -0.185 0.000 1.389 427 F CB -0.245 38.487 39.000 -0.446 0.000 1.081 427 F HN 0.027 nan 8.300 nan 0.000 0.538 428 L N 0.918 121.379 121.223 -1.270 0.000 2.062 428 L HA 0.037 4.372 4.340 -0.009 0.000 0.202 428 L C 2.574 179.302 176.870 -0.237 0.000 1.079 428 L CA 1.440 55.736 54.840 -0.907 0.000 0.755 428 L CB -1.596 39.745 42.059 -1.195 0.000 0.913 428 L HN 0.121 nan 8.230 nan 0.000 0.445 429 K N -0.019 120.258 120.400 -0.205 0.000 2.242 429 K HA -0.145 4.169 4.320 -0.009 0.000 0.206 429 K C 0.681 177.255 176.600 -0.042 0.000 1.045 429 K CA 0.952 57.207 56.287 -0.054 0.000 0.930 429 K CB -0.196 32.265 32.500 -0.065 0.000 0.726 429 K HN 0.335 nan 8.250 nan 0.000 0.462 430 A N -0.063 122.705 122.820 -0.086 0.000 2.438 430 A HA 0.422 4.736 4.320 -0.009 0.000 0.280 430 A C 0.989 178.512 177.584 -0.102 0.000 1.160 430 A CA 0.479 52.491 52.037 -0.041 0.000 0.821 430 A CB -0.218 18.775 19.000 -0.012 0.000 1.101 430 A HN 0.511 nan 8.150 nan 0.000 0.515 431 G N 1.263 110.102 108.800 0.065 0.000 2.391 431 G HA2 0.216 4.170 3.960 -0.009 0.000 0.204 431 G HA3 0.216 4.170 3.960 -0.009 0.000 0.204 431 G C 1.416 176.382 174.900 0.110 0.000 1.012 431 G CA 0.854 46.079 45.100 0.208 0.000 0.651 431 G HN 2.556 nan 8.290 nan 0.000 0.494 432 G N -1.389 107.415 108.800 0.006 0.000 2.253 432 G HA2 0.093 4.047 3.960 -0.009 0.000 0.209 432 G HA3 0.093 4.047 3.960 -0.009 0.000 0.209 432 G C 1.080 175.936 174.900 -0.075 0.000 0.997 432 G CA 1.151 46.248 45.100 -0.006 0.000 0.640 432 G HN 2.069 nan 8.290 nan 0.000 0.496 433 V N 1.655 121.490 119.914 -0.131 0.000 2.415 433 V HA 0.536 4.651 4.120 -0.009 0.000 0.252 433 V C -0.145 175.788 176.094 -0.268 0.000 1.043 433 V CA 0.735 62.863 62.300 -0.286 0.000 1.149 433 V CB -1.668 29.986 31.823 -0.280 0.000 1.143 433 V HN 1.084 nan 8.190 nan 0.000 0.478 434 F N 2.818 122.695 119.950 -0.121 0.000 2.164 434 F HA -0.092 4.430 4.527 -0.010 0.000 0.530 434 F C 0.306 176.051 175.800 -0.093 0.000 1.300 434 F CA 0.294 58.218 58.000 -0.127 0.000 1.698 434 F CB -1.317 37.562 39.000 -0.202 0.000 2.723 434 F HN 0.521 nan 8.300 nan 0.000 0.722 435 T N 2.737 117.370 114.554 0.131 0.000 2.874 435 T HA 0.244 4.588 4.350 -0.009 0.000 0.281 435 T C 1.011 175.767 174.700 0.093 0.000 0.994 435 T CA -0.499 61.651 62.100 0.084 0.000 1.015 435 T CB 1.350 70.256 68.868 0.063 0.000 1.028 435 T HN 0.450 nan 8.240 nan 0.000 0.523 436 D N 0.731 121.167 120.400 0.060 0.000 2.087 436 D HA -0.119 4.516 4.640 -0.009 0.000 0.192 436 D C 2.040 178.376 176.300 0.060 0.000 0.993 436 D CA 1.178 55.206 54.000 0.047 0.000 0.828 436 D CB -0.051 40.772 40.800 0.038 0.000 0.968 436 D HN 0.490 nan 8.370 nan 0.000 0.448 437 E N 0.915 121.154 120.200 0.065 0.000 2.081 437 E HA -0.322 4.022 4.350 -0.009 0.000 0.235 437 E C 2.043 178.696 176.600 0.089 0.000 1.043 437 E CA 1.383 57.824 56.400 0.069 0.000 0.924 437 E CB -1.053 28.690 29.700 0.073 0.000 0.821 437 E HN 0.233 nan 8.360 nan 0.000 0.517 438 A N 1.982 124.865 122.820 0.106 0.000 1.883 438 A HA -0.330 3.984 4.320 -0.009 0.000 0.232 438 A C 2.319 180.012 177.584 0.182 0.000 1.671 438 A CA 2.825 54.953 52.037 0.152 0.000 0.748 438 A CB -1.209 17.911 19.000 0.201 0.000 0.850 438 A HN 0.356 nan 8.150 nan 0.000 0.488 439 I N -0.316 120.343 120.570 0.150 0.000 2.068 439 I HA -0.301 3.863 4.170 -0.009 0.000 0.238 439 I C 2.188 178.380 176.117 0.124 0.000 1.046 439 I CA 2.438 63.781 61.300 0.071 0.000 1.306 439 I CB -1.688 36.302 38.000 -0.016 0.000 1.023 439 I HN 0.412 nan 8.210 nan 0.000 0.399 440 D N 0.999 121.451 120.400 0.087 0.000 2.157 440 D HA -0.192 4.442 4.640 -0.009 0.000 0.197 440 D C 2.176 178.523 176.300 0.078 0.000 0.995 440 D CA 1.901 55.943 54.000 0.070 0.000 0.860 440 D CB -0.590 40.240 40.800 0.050 0.000 1.016 440 D HN 0.337 nan 8.370 nan 0.000 0.452 441 A N 0.338 123.200 122.820 0.070 0.000 1.906 441 A HA -0.336 3.978 4.320 -0.009 0.000 0.222 441 A C 2.241 179.866 177.584 0.068 0.000 1.282 441 A CA 2.553 54.620 52.037 0.049 0.000 0.675 441 A CB -1.618 17.408 19.000 0.044 0.000 0.838 441 A HN 0.472 nan 8.150 nan 0.000 0.469 442 Y N 0.652 120.963 120.300 0.019 0.000 1.974 442 Y HA -0.335 4.209 4.550 -0.009 0.000 0.255 442 Y C 2.245 178.154 175.900 0.016 0.000 1.125 442 Y CA 2.194 60.309 58.100 0.026 0.000 1.085 442 Y CB -0.390 38.094 38.460 0.041 0.000 0.957 442 Y HN 0.341 nan 8.280 nan 0.000 0.484 443 I N 0.634 121.255 120.570 0.086 0.000 2.345 443 I HA -0.517 3.647 4.170 -0.009 0.000 0.228 443 I C 2.689 178.728 176.117 -0.130 0.000 0.960 443 I CA 2.133 63.414 61.300 -0.033 0.000 1.262 443 I CB -2.047 35.987 38.000 0.057 0.000 0.969 443 I HN 0.552 nan 8.210 nan 0.000 0.385 444 A N 0.438 123.223 122.820 -0.059 0.000 2.001 444 A HA -0.266 4.049 4.320 -0.009 0.000 0.224 444 A C 2.392 179.923 177.584 -0.088 0.000 1.203 444 A CA 2.278 54.283 52.037 -0.055 0.000 0.667 444 A CB -0.968 18.017 19.000 -0.026 0.000 0.823 444 A HN 0.515 nan 8.150 nan 0.000 0.473 445 L N -1.800 119.337 121.223 -0.142 0.000 2.004 445 L HA -0.127 4.208 4.340 -0.009 0.000 0.205 445 L C 2.794 179.561 176.870 -0.173 0.000 1.089 445 L CA 1.060 55.807 54.840 -0.155 0.000 0.756 445 L CB -0.458 41.488 42.059 -0.188 0.000 0.900 445 L HN 0.263 nan 8.230 nan 0.000 0.440 446 R N 0.064 120.391 120.500 -0.289 0.000 2.153 446 R HA -0.243 4.091 4.340 -0.009 0.000 0.252 446 R C 2.047 178.276 176.300 -0.119 0.000 1.158 446 R CA 1.208 57.176 56.100 -0.220 0.000 0.975 446 R CB -1.307 28.814 30.300 -0.298 0.000 0.871 446 R HN 0.218 nan 8.270 nan 0.000 0.450 447 R N 1.309 121.741 120.500 -0.114 0.000 2.113 447 R HA -0.130 4.204 4.340 -0.009 0.000 0.231 447 R C 2.107 178.376 176.300 -0.052 0.000 1.129 447 R CA 2.032 58.093 56.100 -0.066 0.000 0.915 447 R CB -0.751 29.517 30.300 -0.053 0.000 0.837 447 R HN 0.482 nan 8.270 nan 0.000 0.430 448 E N 0.176 120.345 120.200 -0.051 0.000 2.082 448 E HA -0.302 4.043 4.350 -0.009 0.000 0.215 448 E C 1.860 178.441 176.600 -0.031 0.000 1.048 448 E CA 2.231 58.609 56.400 -0.036 0.000 0.869 448 E CB -0.308 29.372 29.700 -0.035 0.000 0.773 448 E HN 0.550 nan 8.360 nan 0.000 0.466 449 E N 0.779 120.957 120.200 -0.036 0.000 2.048 449 E HA -0.291 4.053 4.350 -0.009 0.000 0.202 449 E C 2.017 178.605 176.600 -0.019 0.000 1.021 449 E CA 1.640 58.025 56.400 -0.025 0.000 0.825 449 E CB -0.405 29.280 29.700 -0.025 0.000 0.756 449 E HN 0.304 nan 8.360 nan 0.000 0.454 450 D N 1.111 121.498 120.400 -0.022 0.000 2.170 450 D HA -0.229 4.405 4.640 -0.009 0.000 0.193 450 D C 1.503 177.792 176.300 -0.018 0.000 1.004 450 D CA 1.981 55.971 54.000 -0.018 0.000 0.860 450 D CB -0.051 40.733 40.800 -0.026 0.000 0.931 450 D HN 0.084 nan 8.370 nan 0.000 0.448 451 D N -0.733 119.655 120.400 -0.020 0.000 2.077 451 D HA -0.150 4.485 4.640 -0.009 0.000 0.197 451 D C 2.053 178.346 176.300 -0.011 0.000 0.983 451 D CA 1.219 55.210 54.000 -0.016 0.000 0.841 451 D CB -0.619 40.171 40.800 -0.017 0.000 0.992 451 D HN 0.157 nan 8.370 nan 0.000 0.450 452 R N 1.028 121.522 120.500 -0.010 0.000 2.159 452 R HA -0.201 4.133 4.340 -0.009 0.000 0.252 452 R C 1.996 178.293 176.300 -0.005 0.000 1.144 452 R CA 1.706 57.802 56.100 -0.006 0.000 0.961 452 R CB -0.915 29.382 30.300 -0.006 0.000 0.877 452 R HN 0.103 nan 8.270 nan 0.000 0.444 453 V N 1.050 120.960 119.914 -0.007 0.000 2.261 453 V HA -0.299 3.815 4.120 -0.009 0.000 0.246 453 V C 2.453 178.548 176.094 0.002 0.000 1.047 453 V CA 2.537 64.834 62.300 -0.004 0.000 1.015 453 V CB -0.633 31.189 31.823 -0.002 0.000 0.642 453 V HN 0.576 nan 8.190 nan 0.000 0.446 454 R N 0.184 120.682 120.500 -0.003 0.000 2.115 454 R HA 0.007 4.341 4.340 -0.009 0.000 0.226 454 R C 1.926 178.224 176.300 -0.003 0.000 1.100 454 R CA 1.367 57.465 56.100 -0.004 0.000 0.980 454 R CB -0.924 29.367 30.300 -0.015 0.000 0.875 454 R HN 0.365 nan 8.270 nan 0.000 0.445 455 M N 1.110 120.708 119.600 -0.003 0.000 2.213 455 M HA -0.023 4.452 4.480 -0.009 0.000 0.263 455 M C 0.115 176.420 176.300 0.009 0.000 1.062 455 M CA 1.241 56.541 55.300 0.000 0.000 1.105 455 M CB -0.188 32.413 32.600 0.001 0.000 1.385 455 M HN 0.030 nan 8.290 nan 0.000 0.417 456 T N 3.199 117.760 114.554 0.012 0.000 2.752 456 T HA 0.220 4.564 4.350 -0.009 0.000 0.295 456 T C -2.213 172.505 174.700 0.029 0.000 0.923 456 T CA -1.125 60.989 62.100 0.023 0.000 1.112 456 T CB 0.154 69.032 68.868 0.017 0.000 0.884 456 T HN 0.101 nan 8.240 nan 0.000 0.525 457 P HA 0.110 nan 4.420 nan 0.000 0.271 457 P C -0.659 176.683 177.300 0.070 0.000 1.216 457 P CA -0.288 62.822 63.100 0.016 0.000 0.776 457 P CB 0.458 32.140 31.700 -0.030 0.000 0.881 458 H N 3.944 122.980 119.070 -0.057 0.000 2.527 458 H HA 0.193 4.743 4.556 -0.009 0.000 0.321 458 H C -1.336 173.996 175.328 0.007 0.000 1.087 458 H CA -1.914 54.120 56.048 -0.023 0.000 1.337 458 H CB 1.110 30.840 29.762 -0.052 0.000 1.440 458 H HN 0.231 nan 8.280 nan 0.000 0.490 459 P HA -0.306 nan 4.420 nan 0.000 0.218 459 P C 1.606 179.138 177.300 0.387 0.000 1.165 459 P CA 1.229 64.544 63.100 0.358 0.000 0.922 459 P CB 0.111 31.905 31.700 0.155 0.000 0.794 460 V N -0.119 120.084 119.914 0.481 0.000 2.282 460 V HA -0.297 3.817 4.120 -0.009 0.000 0.249 460 V C 2.387 178.482 176.094 0.003 0.000 1.057 460 V CA 2.119 64.486 62.300 0.112 0.000 1.032 460 V CB -1.306 30.438 31.823 -0.132 0.000 0.645 460 V HN 0.191 nan 8.190 nan 0.000 0.447 461 E N -0.734 119.422 120.200 -0.073 0.000 2.169 461 E HA -0.286 4.058 4.350 -0.009 0.000 0.202 461 E C 1.978 178.487 176.600 -0.152 0.000 1.016 461 E CA 2.047 58.361 56.400 -0.143 0.000 0.817 461 E CB -0.304 29.268 29.700 -0.214 0.000 0.736 461 E HN 0.681 nan 8.360 nan 0.000 0.462 462 F N 0.957 120.960 119.950 0.087 0.000 2.134 462 F HA -0.174 4.349 4.527 -0.008 0.000 0.299 462 F C 2.518 178.326 175.800 0.014 0.000 1.097 462 F CA 0.806 58.861 58.000 0.092 0.000 1.264 462 F CB -0.092 38.931 39.000 0.039 0.000 1.001 462 F HN -0.040 nan 8.300 nan 0.000 0.479 463 E N 0.794 121.080 120.200 0.144 0.000 2.045 463 E HA -0.268 4.076 4.350 -0.009 0.000 0.212 463 E C 2.316 178.866 176.600 -0.083 0.000 1.039 463 E CA 2.226 58.640 56.400 0.022 0.000 0.860 463 E CB -0.724 28.969 29.700 -0.012 0.000 0.776 463 E HN 0.456 nan 8.360 nan 0.000 0.467 464 L N -2.007 119.087 121.223 -0.215 0.000 2.102 464 L HA -0.024 4.310 4.340 -0.009 0.000 0.202 464 L C 2.213 178.483 176.870 -1.001 0.000 1.076 464 L CA 1.339 55.825 54.840 -0.589 0.000 0.761 464 L CB -0.996 40.715 42.059 -0.581 0.000 0.921 464 L HN 0.023 nan 8.230 nan 0.000 0.444 465 Y N -0.850 119.473 120.300 0.038 0.000 2.523 465 Y HA -0.010 4.535 4.550 -0.009 0.000 0.279 465 Y C 2.447 178.410 175.900 0.104 0.000 1.139 465 Y CA -0.054 58.067 58.100 0.034 0.000 1.296 465 Y CB -0.774 37.663 38.460 -0.039 0.000 1.045 465 Y HN 0.147 nan 8.280 nan 0.000 0.538 466 Y N 0.587 120.948 120.300 0.102 0.000 2.026 466 Y HA -0.265 4.280 4.550 -0.008 0.000 0.253 466 Y C 1.820 177.794 175.900 0.123 0.000 1.098 466 Y CA 1.943 60.146 58.100 0.173 0.000 1.074 466 Y CB -0.565 38.027 38.460 0.219 0.000 0.971 466 Y HN -0.196 nan 8.280 nan 0.000 0.482 467 S N 1.019 116.924 115.700 0.341 0.000 4.027 467 S HA 0.173 4.637 4.470 -0.009 0.000 0.188 467 S C -0.232 174.416 174.600 0.079 0.000 1.230 467 S CA 0.024 58.321 58.200 0.161 0.000 0.920 467 S CB -1.295 62.039 63.200 0.224 0.000 1.577 467 S HN 0.334 nan 8.310 nan 0.000 0.445 468 V N 0.000 119.936 119.914 0.037 0.000 2.409 468 V HA 0.000 4.114 4.120 -0.009 0.000 0.244 468 V CA 0.000 62.342 62.300 0.070 0.000 1.235 468 V CB 0.000 31.901 31.823 0.130 0.000 1.184 468 V HN 0.000 nan 8.190 nan 0.000 0.556