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_K 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 0.000 174.544 174.600 -0.093 0.000 1.055 1 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 2 A N 1.212 123.840 122.820 -0.319 0.000 1.872 2 A HA 0.097 4.411 4.320 -0.009 0.000 0.214 2 A C 1.802 179.144 177.584 -0.404 0.000 1.187 2 A CA 1.758 53.319 52.037 -0.792 0.000 0.614 2 A CB -1.248 17.110 19.000 -1.069 0.000 0.826 2 A HN 0.813 nan 8.150 nan 0.000 0.442 3 E N -0.213 119.856 120.200 -0.218 0.000 2.136 3 E HA -0.287 4.057 4.350 -0.009 0.000 0.202 3 E C 1.726 178.289 176.600 -0.061 0.000 1.019 3 E CA 1.988 58.329 56.400 -0.098 0.000 0.819 3 E CB -0.682 28.994 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 -0.047 4.504 4.556 -0.009 0.000 0.302 4 H C 2.223 177.512 175.328 -0.065 0.000 1.056 4 H CA 1.963 57.962 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 -0.061 nan 8.280 nan 0.000 0.501 5 V N 0.954 120.777 119.914 -0.151 0.000 2.257 5 V HA -0.370 3.744 4.120 -0.009 0.000 0.257 5 V C 2.808 178.799 176.094 -0.171 0.000 1.077 5 V CA 2.003 64.219 62.300 -0.139 0.000 1.063 5 V CB -0.885 30.873 31.823 -0.109 0.000 0.664 5 V HN 0.433 nan 8.190 nan 0.000 0.450 6 L N 0.292 121.409 121.223 -0.176 0.000 1.997 6 L HA -0.295 4.040 4.340 -0.009 0.000 0.227 6 L C 2.829 179.631 176.870 -0.113 0.000 1.087 6 L CA 3.237 58.013 54.840 -0.107 0.000 0.797 6 L CB -1.921 40.066 42.059 -0.120 0.000 0.902 6 L HN 0.794 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 3.967 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 2.202 64.207 62.100 -0.160 0.000 1.208 7 T CB -0.665 68.128 68.868 -0.126 0.000 0.864 7 T HN 0.283 nan 8.240 nan 0.000 0.402 8 M N 0.101 119.547 119.600 -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 -0.516 32.000 32.600 -0.140 0.000 1.347 8 M HN 0.351 nan 8.290 nan 0.000 0.395 9 L N 0.512 121.739 121.223 0.005 0.000 2.079 9 L HA -0.255 4.079 4.340 -0.009 0.000 0.210 9 L C 2.008 178.896 176.870 0.030 0.000 1.081 9 L CA 1.948 56.809 54.840 0.036 0.000 0.752 9 L CB -1.182 40.896 42.059 0.031 0.000 0.896 9 L HN 0.492 nan 8.230 nan 0.000 0.433 10 N N -1.560 117.137 118.700 -0.006 0.000 2.432 10 N HA -0.101 4.633 4.740 -0.009 0.000 0.174 10 N C 1.606 177.081 175.510 -0.059 0.000 1.037 10 N CA 0.207 53.243 53.050 -0.023 0.000 0.892 10 N CB 0.065 38.534 38.487 -0.029 0.000 1.049 10 N HN 0.139 nan 8.380 nan 0.000 0.442 11 E N 1.446 121.590 120.200 -0.094 0.000 2.136 11 E HA -0.190 4.155 4.350 -0.009 0.000 0.202 11 E C 1.177 177.544 176.600 -0.387 0.000 1.019 11 E CA 1.571 57.811 56.400 -0.267 0.000 0.819 11 E CB -0.216 29.304 29.700 -0.301 0.000 0.739 11 E HN 0.578 nan 8.360 nan 0.000 0.458 12 H N -2.461 116.591 119.070 -0.029 0.000 2.827 12 H HA 0.213 4.764 4.556 -0.009 0.000 0.269 12 H C 0.739 176.055 175.328 -0.020 0.000 1.031 12 H CA 0.623 56.659 56.048 -0.021 0.000 1.202 12 H CB 1.271 31.022 29.762 -0.018 0.000 1.511 12 H HN -0.028 nan 8.280 nan 0.000 0.517 13 E N -0.083 120.156 120.200 0.064 0.000 3.859 13 E HA -0.220 4.124 4.350 -0.009 0.000 0.180 13 E C 0.367 176.979 176.600 0.020 0.000 1.098 13 E CA 1.350 57.767 56.400 0.028 0.000 2.483 13 E CB -1.114 28.604 29.700 0.030 0.000 1.694 13 E HN 0.220 nan 8.360 nan 0.000 0.488 14 V N 0.918 120.849 119.914 0.029 0.000 3.855 14 V HA -0.001 4.113 4.120 -0.009 0.000 0.547 14 V C -1.024 175.027 176.094 -0.072 0.000 0.694 14 V CA 1.844 64.143 62.300 -0.002 0.000 2.115 14 V CB 0.147 31.985 31.823 0.026 0.000 2.500 14 V HN 0.901 nan 8.190 nan 0.000 0.522 15 K N 4.415 124.731 120.400 -0.141 0.000 2.578 15 K HA 0.717 5.032 4.320 -0.009 0.000 0.269 15 K C -0.528 175.926 176.600 -0.245 0.000 0.941 15 K CA -0.093 55.949 56.287 -0.408 0.000 0.847 15 K CB 0.744 32.737 32.500 -0.845 0.000 1.397 15 K HN 1.899 nan 8.250 nan 0.000 0.422 16 F N -1.162 118.793 119.950 0.008 0.000 2.183 16 F HA -0.199 4.323 4.527 -0.009 0.000 0.318 16 F C -0.514 175.314 175.800 0.046 0.000 1.287 16 F CA -0.501 57.525 58.000 0.044 0.000 0.912 16 F CB -0.492 38.627 39.000 0.198 0.000 4.135 16 F HN 0.458 nan 8.300 nan 0.000 0.138 17 V N 2.756 122.821 119.914 0.252 0.000 2.739 17 V HA 0.508 4.622 4.120 -0.009 0.000 0.293 17 V C -0.991 175.189 176.094 0.143 0.000 1.199 17 V CA 0.483 62.919 62.300 0.227 0.000 0.931 17 V CB 1.548 33.509 31.823 0.231 0.000 1.052 17 V HN 1.081 nan 8.190 nan 0.000 0.441 18 D N 5.378 125.650 120.400 -0.213 0.000 2.192 18 D HA -0.015 4.619 4.640 -0.009 0.000 0.054 18 D C 0.331 175.920 176.300 -1.185 0.000 1.440 18 D CA 0.350 53.567 54.000 -1.306 0.000 1.003 18 D CB -0.057 40.221 40.800 -0.870 0.000 2.941 18 D HN 1.393 nan 8.370 nan 0.000 0.201 19 L N 3.251 124.044 121.223 -0.717 0.000 3.819 19 L HA 0.020 4.355 4.340 -0.009 0.000 0.439 19 L C 0.157 176.815 176.870 -0.353 0.000 0.914 19 L CA 1.183 55.752 54.840 -0.451 0.000 0.756 19 L CB -0.908 40.940 42.059 -0.351 0.000 1.225 19 L HN 0.760 nan 8.230 nan 0.000 0.806 20 R N 3.394 123.812 120.500 -0.136 0.000 1.002 20 R HA -0.157 4.177 4.340 -0.009 0.000 0.430 20 R C -0.817 175.599 176.300 0.193 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 0.026 58.013 58.000 -0.023 0.000 1.175 21 F CB 0.209 39.200 39.000 -0.015 0.000 2.109 21 F HN 0.542 nan 8.300 nan 0.000 0.103 22 T N 1.460 116.097 114.554 0.139 0.000 2.652 22 T HA 0.371 4.715 4.350 -0.009 0.000 0.319 22 T C -1.361 173.395 174.700 0.094 0.000 1.029 22 T CA 0.316 62.437 62.100 0.035 0.000 0.990 22 T CB 0.496 69.357 68.868 -0.011 0.000 1.098 22 T HN 0.459 nan 8.240 nan 0.000 0.520 23 D N -1.062 119.396 120.400 0.098 0.000 2.414 23 D HA 0.131 4.765 4.640 -0.009 0.000 0.187 23 D C -0.430 175.942 176.300 0.121 0.000 1.255 23 D CA -0.634 53.439 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 4.306 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 -0.347 61.807 62.100 0.090 0.000 1.064 24 T CB 0.645 69.555 68.868 0.071 0.000 0.995 24 T HN 0.318 nan 8.240 nan 0.000 0.547 25 K N 0.797 121.258 120.400 0.103 0.000 2.281 25 K HA -0.064 4.251 4.320 -0.009 0.000 0.203 25 K C 2.135 178.836 176.600 0.169 0.000 1.046 25 K CA 1.422 57.802 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 -0.143 108.725 108.800 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 0.044 174.984 174.900 0.068 0.000 1.243 26 G CA 0.072 45.228 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 -1.243 175.392 176.600 0.060 0.000 1.050 27 K CA -0.719 55.595 56.287 0.045 0.000 0.872 27 K CB 1.887 34.406 32.500 0.031 0.000 1.434 27 K HN 0.326 nan 8.250 nan 0.000 0.372 28 E N 1.832 122.071 120.200 0.064 0.000 2.168 28 E HA -0.250 4.094 4.350 -0.009 0.000 0.366 28 E C -1.122 175.514 176.600 0.060 0.000 0.676 28 E CA 1.529 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 0.316 nan 8.360 nan 0.000 0.403 29 Q N 1.432 121.270 119.800 0.063 0.000 2.522 29 Q HA 0.401 4.736 4.340 -0.009 0.000 0.285 29 Q C -1.192 174.843 176.000 0.057 0.000 0.982 29 Q CA -0.645 55.163 55.803 0.009 0.000 0.805 29 Q CB 1.968 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 -2.440 116.623 119.070 -0.012 0.000 2.990 30 H HA 0.871 5.421 4.556 -0.010 0.000 0.343 30 H C -1.492 173.783 175.328 -0.088 0.000 1.270 30 H CA -0.886 55.086 56.048 -0.128 0.000 1.118 30 H CB 1.075 30.629 29.762 -0.346 0.000 1.861 30 H HN 0.304 nan 8.280 nan 0.000 0.544 31 V N 0.813 120.857 119.914 0.216 0.000 3.012 31 V HA 0.530 4.644 4.120 -0.009 0.000 0.307 31 V C -0.659 175.441 176.094 0.010 0.000 1.166 31 V CA -0.653 61.786 62.300 0.231 0.000 0.974 31 V CB 2.405 34.375 31.823 0.245 0.000 1.040 31 V HN 1.068 nan 8.190 nan 0.000 0.428 32 T N 4.980 119.528 114.554 -0.010 0.000 2.797 32 T HA 0.630 4.974 4.350 -0.009 0.000 0.279 32 T C -0.651 174.067 174.700 0.029 0.000 0.991 32 T CA -0.376 61.675 62.100 -0.082 0.000 0.979 32 T CB 1.337 70.063 68.868 -0.237 0.000 0.943 32 T HN 0.286 nan 8.240 nan 0.000 0.444 33 I N 4.736 125.367 120.570 0.100 0.000 2.404 33 I HA 0.385 4.549 4.170 -0.009 0.000 0.293 33 I C -2.284 173.882 176.117 0.081 0.000 0.992 33 I CA -3.108 58.228 61.300 0.060 0.000 1.149 33 I CB 1.985 39.997 38.000 0.021 0.000 1.315 33 I HN 0.326 nan 8.210 nan 0.000 0.446 34 P HA 0.055 nan 4.420 nan 0.000 0.266 34 P C 0.545 177.664 177.300 -0.302 0.000 1.195 34 P CA -0.016 63.006 63.100 -0.130 0.000 0.768 34 P CB 0.622 32.078 31.700 -0.406 0.000 0.838 35 A N 3.841 126.486 122.820 -0.291 0.000 1.915 35 A HA -0.287 4.028 4.320 -0.009 0.000 0.220 35 A C 1.513 179.017 177.584 -0.133 0.000 1.198 35 A CA 2.318 54.246 52.037 -0.181 0.000 0.647 35 A CB -2.050 16.846 19.000 -0.174 0.000 0.825 35 A HN 0.809 nan 8.150 nan 0.000 0.456 36 H N -2.157 116.872 119.070 -0.067 0.000 4.542 36 H HA -0.051 4.500 4.556 -0.009 0.000 0.293 36 H C 1.446 176.716 175.328 -0.097 0.000 0.934 36 H CA 0.493 56.505 56.048 -0.059 0.000 0.795 36 H CB -0.471 29.263 29.762 -0.047 0.000 2.058 36 H HN 0.382 nan 8.280 nan 0.000 1.431 37 Q N -1.009 118.838 119.800 0.078 0.000 1.760 37 Q HA -0.250 4.084 4.340 -0.009 0.000 0.155 37 Q C 0.448 176.263 176.000 -0.308 0.000 0.873 37 Q CA 1.590 57.328 55.803 -0.109 0.000 1.619 37 Q CB -1.823 26.797 28.738 -0.197 0.000 1.927 37 Q HN 0.379 nan 8.270 nan 0.000 0.695 38 V N 2.630 122.355 119.914 -0.315 0.000 2.686 38 V HA 0.197 4.311 4.120 -0.009 0.000 0.295 38 V C 1.101 177.258 176.094 0.106 0.000 1.055 38 V CA 0.945 63.054 62.300 -0.319 0.000 1.050 38 V CB 1.059 32.849 31.823 -0.055 0.000 0.984 38 V HN 0.706 nan 8.190 nan 0.000 0.482 39 N N 2.676 121.627 118.700 0.418 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 0.412 0.000 1.094 39 N CA -0.094 53.166 53.050 0.348 0.000 2.730 39 N CB -0.382 38.212 38.487 0.179 0.000 1.175 39 N HN 1.293 nan 8.380 nan 0.000 0.776 40 A N 0.052 123.283 122.820 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 1.396 53.683 52.037 0.416 0.000 0.038 40 A CB -1.286 17.847 19.000 0.221 0.000 3.966 40 A HN 0.934 nan 8.150 nan 0.000 0.547 41 E N 0.259 120.581 120.200 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 2.165 58.645 56.400 0.133 0.000 2.817 41 E CB -1.762 28.036 29.700 0.165 0.000 1.438 41 E HN 1.584 nan 8.360 nan 0.000 0.656 42 F N 0.760 120.717 119.950 0.011 0.000 2.027 42 F HA -0.247 4.275 4.527 -0.009 0.000 0.297 42 F C 2.092 177.739 175.800 -0.256 0.000 1.129 42 F CA 2.466 60.391 58.000 -0.124 0.000 1.195 42 F CB -0.324 38.601 39.000 -0.125 0.000 0.960 42 F HN 0.190 nan 8.300 nan 0.000 0.485 43 F N 0.173 120.028 119.950 -0.157 0.000 2.269 43 F HA -0.144 4.377 4.527 -0.009 0.000 0.301 43 F C 2.252 177.945 175.800 -0.178 0.000 1.082 43 F CA 1.529 59.384 58.000 -0.241 0.000 1.360 43 F CB -0.302 38.665 39.000 -0.055 0.000 1.041 43 F HN 0.064 nan 8.300 nan 0.000 0.512 44 E N -0.247 119.965 120.200 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 0.009 0.000 0.905 44 E CB 0.105 29.837 29.700 0.052 0.000 0.884 44 E HN 0.564 nan 8.360 nan 0.000 0.491 45 E N -1.757 118.411 120.200 -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 0.119 56.492 56.400 -0.045 0.000 1.070 45 E CB 0.807 30.507 29.700 -0.000 0.000 1.090 45 E HN 0.115 nan 8.360 nan 0.000 0.506 46 G N 1.280 109.974 108.800 -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 -0.780 174.099 174.900 -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 -0.197 120.202 120.400 -0.002 0.000 2.482 47 K HA 0.723 5.037 4.320 -0.009 0.000 0.257 47 K C 0.092 176.750 176.600 0.096 0.000 0.969 47 K CA -0.604 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 1.382 121.071 119.600 0.148 0.000 2.470 48 M HA 0.545 5.019 4.480 -0.009 0.000 0.285 48 M C -1.460 175.039 176.300 0.332 0.000 1.213 48 M CA -0.727 54.728 55.300 0.258 0.000 0.901 48 M CB 2.098 34.785 32.600 0.145 0.000 1.718 48 M HN 0.596 nan 8.290 nan 0.000 0.469 49 F N -0.071 119.888 119.950 0.014 0.000 2.953 49 F HA 0.921 5.443 4.527 -0.010 0.000 0.360 49 F C -1.091 174.717 175.800 0.013 0.000 1.249 49 F CA -0.855 57.159 58.000 0.023 0.000 1.063 49 F CB 0.937 39.961 39.000 0.039 0.000 1.500 49 F HN 0.737 nan 8.300 nan 0.000 0.517 50 D N -0.129 119.777 120.400 -0.824 0.000 2.781 50 D HA 0.399 5.033 4.640 -0.009 0.000 0.295 50 D C 0.492 176.390 176.300 -0.670 0.000 1.143 50 D CA -0.133 53.412 54.000 -0.758 0.000 1.076 50 D CB 0.695 41.331 40.800 -0.275 0.000 1.444 50 D HN 0.919 nan 8.370 nan 0.000 0.567 51 G N -0.161 108.472 108.800 -0.277 0.000 2.338 51 G HA2 0.127 4.082 3.960 -0.009 0.000 1.024 51 G HA3 0.127 4.082 3.960 -0.009 0.000 1.024 51 G C -0.287 174.575 174.900 -0.064 0.000 1.090 51 G CA 1.663 46.720 45.100 -0.073 0.000 1.646 51 G HN 1.395 nan 8.290 nan 0.000 0.929 52 S N -2.928 112.742 115.700 -0.050 0.000 3.131 52 S HA 0.063 4.527 4.470 -0.009 0.000 0.767 52 S C 0.651 175.247 174.600 -0.006 0.000 0.744 52 S CA 0.865 59.052 58.200 -0.021 0.000 1.466 52 S CB -1.412 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 -0.740 114.936 115.700 -0.041 0.000 1.505 53 S HA -0.070 4.394 4.470 -0.009 0.000 0.248 53 S C -0.276 174.280 174.600 -0.073 0.000 1.017 53 S CA 0.195 58.373 58.200 -0.037 0.000 1.104 53 S CB -1.007 62.197 63.200 0.007 0.000 1.310 53 S HN 2.051 nan 8.310 nan 0.000 0.531 54 I N -1.765 118.716 120.570 -0.148 0.000 2.715 54 I HA 0.671 4.835 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 0.239 61.391 61.300 -0.246 0.000 1.129 54 I CB 0.782 38.665 38.000 -0.195 0.000 1.422 54 I HN 0.508 nan 8.210 nan 0.000 0.436 55 G N 2.960 111.387 108.800 -0.621 0.000 2.433 55 G HA2 0.636 4.591 3.960 -0.009 0.000 0.306 55 G HA3 0.636 4.591 3.960 -0.009 0.000 0.306 55 G C -1.260 173.436 174.900 -0.340 0.000 1.627 55 G CA -0.060 44.413 45.100 -1.045 0.000 0.893 55 G HN 1.146 nan 8.290 nan 0.000 0.648 56 G N 0.099 108.832 108.800 -0.112 0.000 2.643 56 G HA2 0.824 4.779 3.960 -0.009 0.000 0.305 56 G HA3 0.824 4.779 3.960 -0.009 0.000 0.305 56 G C -0.367 174.610 174.900 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 2.719 124.073 121.300 0.090 0.000 3.078 57 W HA -0.209 4.446 4.660 -0.009 0.000 0.195 57 W C -0.190 176.372 176.519 0.071 0.000 0.640 57 W CA -0.481 56.901 57.345 0.063 0.000 0.459 57 W CB -0.395 29.092 29.460 0.045 0.000 2.859 57 W HN 0.737 nan 8.180 nan 0.000 0.416 58 K N 2.321 122.950 120.400 0.381 0.000 2.174 58 K HA 0.203 4.518 4.320 -0.009 0.000 0.247 58 K C 1.377 177.719 176.600 -0.430 0.000 1.056 58 K CA 1.125 57.465 56.287 0.089 0.000 0.799 58 K CB -0.776 31.915 32.500 0.317 0.000 1.066 58 K HN 1.512 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 -0.182 3.772 3.960 -0.009 0.000 0.334 59 G HA3 -0.182 3.772 3.960 -0.009 0.000 0.334 59 G C -0.236 174.472 174.900 -0.320 0.000 0.208 59 G CA 0.286 45.294 45.100 -0.154 0.000 1.166 59 G HN 0.266 nan 8.290 nan 0.000 0.475 60 I N 2.671 122.975 120.570 -0.442 0.000 2.502 60 I HA 0.187 4.352 4.170 -0.009 0.000 0.276 60 I C 0.446 176.318 176.117 -0.408 0.000 1.057 60 I CA -1.549 59.394 61.300 -0.595 0.000 1.163 60 I CB 0.460 37.792 38.000 -1.114 0.000 1.288 60 I HN 0.435 nan 8.210 nan 0.000 0.479 61 N N 4.895 123.419 118.700 -0.294 0.000 2.467 61 N HA 0.341 5.076 4.740 -0.009 0.000 0.262 61 N C -0.625 174.729 175.510 -0.260 0.000 1.234 61 N CA -0.309 52.586 53.050 -0.258 0.000 0.952 61 N CB 1.085 39.488 38.487 -0.141 0.000 1.158 61 N HN 0.436 nan 8.380 nan 0.000 0.463 62 E N 0.178 120.213 120.200 -0.275 0.000 2.256 62 E HA 0.180 4.524 4.350 -0.009 0.000 0.268 62 E C -0.906 175.798 176.600 0.173 0.000 0.877 62 E CA -0.738 55.623 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 1.886 117.644 115.700 0.096 0.000 2.573 63 S HA 0.114 4.579 4.470 -0.009 0.000 0.277 63 S C -0.166 174.498 174.600 0.105 0.000 1.346 63 S CA -0.527 57.719 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 1.579 121.988 120.400 0.015 0.000 2.446 64 D HA 0.175 4.810 4.640 -0.009 0.000 0.251 64 D C -0.351 175.822 176.300 -0.212 0.000 1.137 64 D CA -0.381 53.549 54.000 -0.116 0.000 0.890 64 D CB 0.767 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 3.367 122.851 119.600 -0.193 0.000 3.698 65 M HA 0.004 4.478 4.480 -0.009 0.000 0.183 65 M C 0.055 176.139 176.300 -0.360 0.000 1.633 65 M CA 0.001 55.155 55.300 -0.242 0.000 1.740 65 M CB -0.723 31.779 32.600 -0.163 0.000 1.191 65 M HN 0.144 nan 8.290 nan 0.000 0.535 66 V N 3.275 122.857 119.914 -0.554 0.000 3.215 66 V HA -0.225 3.889 4.120 -0.009 0.000 0.260 66 V C 0.403 176.202 176.094 -0.492 0.000 0.981 66 V CA 0.653 62.493 62.300 -0.768 0.000 1.127 66 V CB -2.026 28.782 31.823 -1.692 0.000 0.736 66 V HN 0.682 nan 8.190 nan 0.000 0.436 67 L N 2.165 123.211 121.223 -0.295 0.000 2.311 67 L HA 0.798 5.132 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 0.752 42.728 42.059 -0.139 0.000 1.646 67 L HN 0.295 nan 8.230 nan 0.000 0.491 68 M N -0.390 119.196 119.600 -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 0.414 55.720 55.300 0.009 0.000 0.384 68 M CB -1.740 30.859 32.600 -0.001 0.000 0.983 68 M HN 0.475 nan 8.290 nan 0.000 0.940 69 P HA -0.039 nan 4.420 nan 0.000 0.269 69 P C -0.148 177.236 177.300 0.140 0.000 1.601 69 P CA 0.616 63.839 63.100 0.205 0.000 0.831 69 P CB -0.069 31.870 31.700 0.397 0.000 1.688 70 D N -0.328 120.127 120.400 0.092 0.000 3.105 70 D HA 0.038 4.673 4.640 -0.009 0.000 0.291 70 D C 1.005 177.347 176.300 0.069 0.000 1.218 70 D CA 0.037 54.075 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 -0.017 nan 8.370 nan 0.000 0.437 71 A N 1.114 123.969 122.820 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 0.091 52.163 52.037 0.058 0.000 1.501 71 A CB -1.232 17.797 19.000 0.049 0.000 0.977 71 A HN 0.311 nan 8.150 nan 0.000 0.607 72 S N -0.029 115.724 115.700 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 1.859 65.151 63.200 0.154 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 5.022 4.350 -0.009 0.000 0.323 73 T C -1.256 173.423 174.700 -0.035 0.000 1.683 73 T CA -0.396 61.706 62.100 0.004 0.000 1.024 73 T CB 0.734 69.605 68.868 0.005 0.000 1.557 73 T HN 1.833 nan 8.240 nan 0.000 0.494 74 A N 2.018 124.778 122.820 -0.100 0.000 2.302 74 A HA 0.644 4.958 4.320 -0.009 0.000 0.295 74 A C 0.347 177.881 177.584 -0.083 0.000 1.235 74 A CA -0.539 51.420 52.037 -0.131 0.000 0.876 74 A CB 0.059 18.904 19.000 -0.258 0.000 1.133 74 A HN 1.037 nan 8.150 nan 0.000 0.533 75 V N 5.155 125.029 119.914 -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 -0.081 62.210 62.300 -0.015 0.000 1.038 75 V CB -0.289 31.528 31.823 -0.010 0.000 0.981 75 V HN 0.733 nan 8.190 nan 0.000 0.478 76 I N 4.412 124.993 120.570 0.018 0.000 3.233 76 I HA 0.284 4.448 4.170 -0.009 0.000 0.231 76 I C 1.177 177.297 176.117 0.005 0.000 1.255 76 I CA 0.031 61.324 61.300 -0.012 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 -2.260 118.135 120.400 -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 0.523 54.530 54.000 0.013 0.000 1.183 77 D CB -3.066 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 0.677 63.775 63.100 -0.002 0.000 0.759 78 P CB -0.327 31.398 31.700 0.041 0.000 0.753 79 F N 2.253 122.128 119.950 -0.125 0.000 2.296 79 F HA -0.311 4.210 4.527 -0.010 0.000 0.283 79 F C 0.690 176.190 175.800 -0.501 0.000 1.155 79 F CA 0.868 58.624 58.000 -0.408 0.000 1.376 79 F CB -1.897 36.784 39.000 -0.531 0.000 0.876 79 F HN 0.061 nan 8.300 nan 0.000 0.536 80 F N 0.810 120.537 119.950 -0.373 0.000 2.399 80 F HA 0.672 5.193 4.527 -0.009 0.000 0.334 80 F C 0.857 176.311 175.800 -0.576 0.000 1.097 80 F CA -1.441 56.485 58.000 -0.123 0.000 1.076 80 F CB 0.421 39.821 39.000 0.668 0.000 1.162 80 F HN 0.408 nan 8.300 nan 0.000 0.495 81 A N 2.297 125.069 122.820 -0.079 0.000 2.583 81 A HA 0.366 4.681 4.320 -0.009 0.000 0.231 81 A C -0.470 177.070 177.584 -0.074 0.000 1.065 81 A CA 0.231 52.201 52.037 -0.112 0.000 0.760 81 A CB -0.275 18.714 19.000 -0.019 0.000 1.001 81 A HN 0.825 nan 8.150 nan 0.000 0.509 82 D N -0.482 119.877 120.400 -0.069 0.000 2.706 82 D HA 0.173 4.807 4.640 -0.009 0.000 0.229 82 D C -1.068 175.233 176.300 0.000 0.000 1.145 82 D CA -0.322 53.698 54.000 0.034 0.000 0.746 82 D CB 0.066 40.963 40.800 0.162 0.000 2.093 82 D HN 0.251 nan 8.370 nan 0.000 0.473 83 S N 0.789 116.522 115.700 0.055 0.000 2.405 83 S HA 0.375 4.839 4.470 -0.009 0.000 0.291 83 S C 0.024 174.691 174.600 0.112 0.000 1.137 83 S CA -0.295 57.947 58.200 0.069 0.000 1.061 83 S CB -0.031 63.238 63.200 0.115 0.000 1.001 83 S HN 0.473 nan 8.310 nan 0.000 0.507 84 T N 5.442 120.026 114.554 0.050 0.000 2.799 84 T HA 0.366 4.711 4.350 -0.009 0.000 0.296 84 T C -0.480 174.334 174.700 0.190 0.000 0.947 84 T CA -0.443 61.692 62.100 0.058 0.000 1.141 84 T CB -0.255 68.564 68.868 -0.081 0.000 0.891 84 T HN 0.467 nan 8.240 nan 0.000 0.533 85 L N 7.691 129.155 121.223 0.402 0.000 2.427 85 L HA 0.521 4.855 4.340 -0.009 0.000 0.264 85 L C -0.249 176.724 176.870 0.172 0.000 0.989 85 L CA -1.198 53.787 54.840 0.241 0.000 0.865 85 L CB 0.092 42.294 42.059 0.238 0.000 1.209 85 L HN 0.562 nan 8.230 nan 0.000 0.430 86 I N 2.855 123.505 120.570 0.132 0.000 3.591 86 I HA 0.099 4.263 4.170 -0.009 0.000 0.206 86 I C 0.417 176.423 176.117 -0.185 0.000 1.403 86 I CA 0.074 61.408 61.300 0.056 0.000 0.995 86 I CB -0.670 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 -0.234 175.785 176.117 -0.163 0.000 1.304 87 I CA -0.639 60.507 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 3.411 123.814 120.500 -0.162 0.000 2.296 88 R HA 0.411 4.745 4.340 -0.009 0.000 0.327 88 R C 0.129 176.357 176.300 -0.120 0.000 1.137 88 R CA 0.016 56.035 56.100 -0.134 0.000 1.020 88 R CB 0.162 30.391 30.300 -0.118 0.000 1.110 88 R HN 0.903 nan 8.270 nan 0.000 0.499 89 C N 1.549 120.781 119.300 -0.113 0.000 0.170 89 C HA -0.264 4.190 4.460 -0.009 0.000 0.017 89 C C 1.017 175.979 174.990 -0.046 0.000 0.171 89 C CA 0.984 59.965 59.018 -0.062 0.000 0.499 89 C CB -0.279 27.435 27.740 -0.044 0.000 3.212 89 C HN 0.836 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 0.243 54.297 54.000 0.091 0.000 0.831 90 D CB 0.050 40.999 40.800 0.248 0.000 0.981 90 D HN 0.490 nan 8.370 nan 0.000 0.500 91 I N 0.742 121.300 120.570 -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 0.795 62.075 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 -1.313 119.898 121.223 -0.021 0.000 2.546 92 L HA 0.433 4.768 4.340 -0.009 0.000 0.182 92 L C 1.136 177.980 176.870 -0.043 0.000 1.167 92 L CA 1.434 56.257 54.840 -0.028 0.000 0.845 92 L CB -0.067 41.970 42.059 -0.036 0.000 1.134 92 L HN 0.710 nan 8.230 nan 0.000 0.500 93 E N -1.635 118.539 120.200 -0.042 0.000 2.970 93 E HA 0.170 4.515 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 0.768 57.139 56.400 -0.049 0.000 1.144 93 E CB -0.751 28.902 29.700 -0.077 0.000 1.592 93 E HN 0.110 nan 8.360 nan 0.000 0.809 94 P HA 0.073 nan 4.420 nan 0.000 0.217 94 P C 1.366 178.654 177.300 -0.020 0.000 1.154 94 P CA 1.919 65.006 63.100 -0.022 0.000 0.841 94 P CB -0.078 31.611 31.700 -0.019 0.000 0.790 95 G N 0.672 109.458 108.800 -0.023 0.000 2.491 95 G HA2 -0.221 3.733 3.960 -0.009 0.000 0.218 95 G HA3 -0.221 3.733 3.960 -0.009 0.000 0.218 95 G C 0.393 175.281 174.900 -0.021 0.000 1.180 95 G CA 2.553 47.641 45.100 -0.019 0.000 0.774 95 G HN 0.594 nan 8.290 nan 0.000 0.562 96 T N -2.549 111.989 114.554 -0.026 0.000 3.386 96 T HA 0.022 4.367 4.350 -0.009 0.000 0.422 96 T C 0.051 174.733 174.700 -0.030 0.000 0.767 96 T CA 1.003 63.086 62.100 -0.028 0.000 2.225 96 T CB -2.012 66.839 68.868 -0.029 0.000 1.714 96 T HN 1.162 nan 8.240 nan 0.000 0.727 97 L N -1.136 120.069 121.223 -0.029 0.000 3.429 97 L HA 0.525 4.859 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 -0.617 54.204 54.840 -0.033 0.000 1.801 97 L CB -0.312 41.730 42.059 -0.028 0.000 1.764 97 L HN 0.524 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 0.260 4.594 4.340 -0.009 0.000 0.270 98 Q C 0.252 176.254 176.000 0.003 0.000 1.237 98 Q CA 0.312 56.098 55.803 -0.028 0.000 0.937 98 Q CB -0.034 28.686 28.738 -0.030 0.000 1.375 98 Q HN 0.560 nan 8.270 nan 0.000 0.452 99 G N 3.941 112.750 108.800 0.014 0.000 2.341 99 G HA2 -0.218 3.737 3.960 -0.009 0.000 0.231 99 G HA3 -0.218 3.737 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 -0.081 45.061 45.100 0.069 0.000 0.865 99 G HN 0.841 nan 8.290 nan 0.000 0.515 100 Y N 1.025 121.300 120.300 -0.042 0.000 2.650 100 Y HA 0.204 4.748 4.550 -0.009 0.000 0.331 100 Y C 0.535 176.418 175.900 -0.029 0.000 1.165 100 Y CA -0.188 57.877 58.100 -0.059 0.000 1.473 100 Y CB 0.505 38.904 38.460 -0.103 0.000 1.224 100 Y HN 0.615 nan 8.280 nan 0.000 0.533 101 D N 3.488 123.925 120.400 0.060 0.000 2.870 101 D HA -0.245 4.390 4.640 -0.009 0.000 0.228 101 D C 0.048 176.364 176.300 0.028 0.000 1.147 101 D CA 1.456 55.455 54.000 -0.002 0.000 0.757 101 D CB -0.784 39.951 40.800 -0.109 0.000 1.091 101 D HN 1.001 nan 8.370 nan 0.000 0.429 102 R N -2.392 118.129 120.500 0.035 0.000 4.791 102 R HA 0.314 4.648 4.340 -0.009 0.000 0.211 102 R C -1.007 175.283 176.300 -0.015 0.000 0.887 102 R CA -0.281 55.830 56.100 0.017 0.000 0.581 102 R CB 0.362 30.683 30.300 0.036 0.000 2.042 102 R HN -0.116 nan 8.270 nan 0.000 0.353 103 D N -0.197 120.190 120.400 -0.021 0.000 2.848 103 D HA -0.038 4.597 4.640 -0.009 0.000 0.201 103 D C -2.039 174.180 176.300 -0.136 0.000 1.021 103 D CA 0.337 54.300 54.000 -0.061 0.000 0.814 103 D CB -0.585 40.176 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 1.499 178.578 177.300 -0.369 0.000 1.158 104 P CA 2.742 65.781 63.100 -0.102 0.000 0.895 104 P CB -0.042 31.718 31.700 0.099 0.000 0.792 105 R N -1.246 118.895 120.500 -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 2.016 57.561 56.100 -0.924 0.000 0.975 105 R CB -1.317 28.450 30.300 -0.889 0.000 0.866 105 R HN -0.008 nan 8.270 nan 0.000 0.446 106 S N 0.879 116.405 115.700 -0.291 0.000 2.349 106 S HA -0.069 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 1.601 59.680 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 2.160 122.576 120.570 -0.256 0.000 2.161 107 I HA -0.378 3.786 4.170 -0.009 0.000 0.246 107 I C 2.521 178.483 176.117 -0.259 0.000 1.048 107 I CA 1.327 62.416 61.300 -0.352 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 1.429 124.127 122.820 -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 -0.040 0.000 1.269 108 A CA 3.071 55.060 52.037 -0.079 0.000 0.671 108 A CB -0.931 18.009 19.000 -0.101 0.000 0.842 108 A HN 0.544 nan 8.150 nan 0.000 0.460 109 K N -0.754 119.608 120.400 -0.063 0.000 1.978 109 K HA -0.177 4.138 4.320 -0.009 0.000 0.214 109 K C 2.138 178.737 176.600 -0.002 0.000 1.049 109 K CA 1.314 57.590 56.287 -0.019 0.000 0.939 109 K CB -0.460 32.015 32.500 -0.042 0.000 0.721 109 K HN 0.411 nan 8.250 nan 0.000 0.441 110 R N 1.158 121.631 120.500 -0.046 0.000 2.227 110 R HA -0.301 4.033 4.340 -0.009 0.000 0.246 110 R C 2.535 178.865 176.300 0.050 0.000 1.119 110 R CA 1.952 58.044 56.100 -0.014 0.000 0.930 110 R CB -1.492 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 1.117 123.917 122.820 -0.033 0.000 1.877 111 A HA -0.332 3.982 4.320 -0.009 0.000 0.218 111 A C 2.115 179.802 177.584 0.171 0.000 1.301 111 A CA 2.179 54.221 52.037 0.008 0.000 0.699 111 A CB -1.096 17.912 19.000 0.014 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 2.146 58.642 56.400 0.160 0.000 0.916 112 E CB -0.317 29.452 29.700 0.116 0.000 0.806 112 E HN 0.810 nan 8.360 nan 0.000 0.489 113 D N -0.537 119.937 120.400 0.122 0.000 2.178 113 D HA -0.230 4.404 4.640 -0.009 0.000 0.201 113 D C 1.973 178.346 176.300 0.122 0.000 0.980 113 D CA 1.406 55.464 54.000 0.096 0.000 0.842 113 D CB -0.695 40.139 40.800 0.056 0.000 0.948 113 D HN 0.449 nan 8.370 nan 0.000 0.472 114 Y N 1.158 121.475 120.300 0.028 0.000 2.145 114 Y HA -0.122 4.422 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 1.443 59.563 58.100 0.033 0.000 1.148 114 Y CB -0.703 37.775 38.460 0.030 0.000 0.981 114 Y HN 0.065 nan 8.280 nan 0.000 0.507 115 L N 0.966 122.458 121.223 0.449 0.000 2.010 115 L HA -0.375 3.959 4.340 -0.009 0.000 0.219 115 L C 2.430 179.322 176.870 0.036 0.000 1.077 115 L CA 2.652 57.677 54.840 0.309 0.000 0.773 115 L CB -0.571 41.652 42.059 0.273 0.000 0.892 115 L HN 0.378 nan 8.230 nan 0.000 0.436 116 R N -0.048 120.479 120.500 0.045 0.000 2.117 116 R HA -0.163 4.171 4.340 -0.009 0.000 0.243 116 R C 1.993 178.258 176.300 -0.058 0.000 1.143 116 R CA 1.423 57.526 56.100 0.005 0.000 0.968 116 R CB -0.557 29.757 30.300 0.023 0.000 0.863 116 R HN 0.536 nan 8.270 nan 0.000 0.444 117 A N 0.644 123.383 122.820 -0.134 0.000 2.252 117 A HA -0.047 4.267 4.320 -0.009 0.000 0.207 117 A C 1.955 179.408 177.584 -0.218 0.000 1.194 117 A CA 1.181 53.117 52.037 -0.169 0.000 0.809 117 A CB -0.447 18.445 19.000 -0.180 0.000 0.814 117 A HN 0.489 nan 8.150 nan 0.000 0.482 118 T N -5.077 109.347 114.554 -0.218 0.000 2.980 118 T HA 0.406 4.750 4.350 -0.009 0.000 0.239 118 T C 1.565 176.223 174.700 -0.069 0.000 1.011 118 T CA 1.496 63.498 62.100 -0.163 0.000 1.171 118 T CB -0.086 68.709 68.868 -0.121 0.000 0.873 118 T HN 1.457 nan 8.240 nan 0.000 0.431 119 G N 0.944 109.722 108.800 -0.037 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 1.023 175.931 174.900 0.013 0.000 0.998 119 G CA 0.157 45.250 45.100 -0.012 0.000 0.656 119 G HN 0.549 nan 8.290 nan 0.000 0.490 120 I N 1.045 121.633 120.570 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 1.812 63.149 61.300 0.061 0.000 1.417 120 I CB -0.710 37.354 38.000 0.107 0.000 1.088 120 I HN 1.077 nan 8.210 nan 0.000 0.442 121 A N -0.415 122.447 122.820 0.070 0.000 2.343 121 A HA 0.212 4.526 4.320 -0.009 0.000 0.296 121 A C -0.029 177.587 177.584 0.053 0.000 1.020 121 A CA -0.371 51.705 52.037 0.064 0.000 0.579 121 A CB 0.103 19.156 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 0.044 0.000 2.379 122 D HA 0.272 4.906 4.640 -0.009 0.000 0.218 122 D C -0.026 176.300 176.300 0.042 0.000 1.006 122 D CA 1.743 55.765 54.000 0.037 0.000 0.893 122 D CB 0.886 41.700 40.800 0.023 0.000 1.019 122 D HN 0.523 nan 8.370 nan 0.000 0.503 123 T N -0.201 114.376 114.554 0.038 0.000 2.993 123 T HA 0.363 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 70.784 68.868 0.029 0.000 1.116 123 T HN -0.267 nan 8.240 nan 0.000 0.464 124 V N 6.683 126.612 119.914 0.026 0.000 2.398 124 V HA 0.627 4.742 4.120 -0.009 0.000 0.286 124 V C -0.797 175.262 176.094 -0.059 0.000 1.026 124 V CA -0.696 61.576 62.300 -0.047 0.000 0.868 124 V CB 0.947 32.793 31.823 0.039 0.000 0.982 124 V HN 0.728 nan 8.190 nan 0.000 0.443 125 L N 6.812 127.916 121.223 -0.199 0.000 2.322 125 L HA 0.598 4.932 4.340 -0.009 0.000 0.279 125 L C -0.832 175.851 176.870 -0.312 0.000 1.036 125 L CA -0.242 54.536 54.840 -0.104 0.000 0.807 125 L CB 1.594 43.627 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 -0.151 0.000 2.547 126 F HA 0.591 5.113 4.527 -0.009 0.000 0.316 126 F C 0.433 176.121 175.800 -0.186 0.000 1.121 126 F CA -0.540 57.278 58.000 -0.304 0.000 0.911 126 F CB 2.435 40.995 39.000 -0.733 0.000 1.179 126 F HN 0.420 nan 8.300 nan 0.000 0.443 127 G N 4.546 113.398 108.800 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 -3.313 171.596 174.900 0.015 0.000 1.584 127 G CA -1.452 43.698 45.100 0.083 0.000 1.070 127 G HN 0.191 nan 8.290 nan 0.000 0.535 128 P HA 0.348 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 -0.420 62.710 63.100 0.050 0.000 0.810 128 P CB 1.676 33.495 31.700 0.198 0.000 1.008 129 E N 2.439 122.590 120.200 -0.081 0.000 2.489 129 E HA 0.311 4.655 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 -2.034 54.288 56.400 -0.129 0.000 0.768 129 E CB 1.036 30.630 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 -0.549 176.811 177.300 0.099 0.000 1.319 130 P CA -0.321 62.747 63.100 -0.053 0.000 0.810 130 P CB 1.299 32.862 31.700 -0.228 0.000 0.947 131 E N 3.167 123.439 120.200 0.121 0.000 2.232 131 E HA 0.694 5.038 4.350 -0.009 0.000 0.265 131 E C -0.316 176.332 176.600 0.080 0.000 1.001 131 E CA -0.666 55.715 56.400 -0.030 0.000 0.870 131 E CB 1.312 30.925 29.700 -0.146 0.000 1.175 131 E HN 0.485 nan 8.360 nan 0.000 0.407 132 F N -1.747 118.106 119.950 -0.162 0.000 2.711 132 F HA 0.648 5.169 4.527 -0.010 0.000 0.313 132 F C -1.526 174.043 175.800 -0.384 0.000 1.141 132 F CA -1.386 56.368 58.000 -0.411 0.000 0.941 132 F CB 1.069 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 1.580 121.392 119.950 -0.230 0.000 2.508 133 F HA 0.683 5.204 4.527 -0.009 0.000 0.325 133 F C -0.904 174.605 175.800 -0.485 0.000 1.090 133 F CA -0.898 56.837 58.000 -0.442 0.000 0.945 133 F CB 2.058 40.703 39.000 -0.591 0.000 1.156 133 F HN 0.380 nan 8.300 nan 0.000 0.463 134 L N 5.626 126.693 121.223 -0.260 0.000 2.384 134 L HA 0.482 4.816 4.340 -0.009 0.000 0.261 134 L C -1.315 175.513 176.870 -0.070 0.000 1.024 134 L CA -0.449 54.303 54.840 -0.147 0.000 0.899 134 L CB -0.220 41.827 42.059 -0.020 0.000 1.243 134 L HN 0.319 nan 8.230 nan 0.000 0.449 135 F N -0.059 120.003 119.950 0.186 0.000 2.598 135 F HA 0.557 5.079 4.527 -0.009 0.000 0.327 135 F C 1.105 176.986 175.800 0.136 0.000 1.057 135 F CA -1.027 57.078 58.000 0.175 0.000 0.957 135 F CB 0.619 39.744 39.000 0.208 0.000 1.278 135 F HN 0.094 nan 8.300 nan 0.000 0.484 136 D N -0.458 120.165 120.400 0.371 0.000 2.110 136 D HA -0.037 4.597 4.640 -0.009 0.000 0.202 136 D C -0.260 176.157 176.300 0.195 0.000 0.975 136 D CA 1.746 55.886 54.000 0.232 0.000 0.839 136 D CB 0.022 40.935 40.800 0.189 0.000 0.996 136 D HN 0.511 nan 8.370 nan 0.000 0.464 137 D N -0.696 119.820 120.400 0.192 0.000 2.787 137 D HA 0.329 4.963 4.640 -0.009 0.000 0.246 137 D C -1.521 174.852 176.300 0.121 0.000 1.150 137 D CA -0.552 53.528 54.000 0.132 0.000 0.864 137 D CB 1.625 42.482 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 0.381 4.546 4.170 -0.009 0.000 0.282 138 I C -1.079 175.109 176.117 0.117 0.000 1.059 138 I CA -0.413 60.972 61.300 0.141 0.000 1.081 138 I CB 0.840 38.986 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 0.820 5.155 4.340 -0.009 0.000 0.298 139 R C -1.194 175.172 176.300 0.110 0.000 0.961 139 R CA -0.463 55.647 56.100 0.016 0.000 0.881 139 R CB 2.243 32.572 30.300 0.049 0.000 1.159 139 R HN 0.497 nan 8.270 nan 0.000 0.450 140 F N -1.485 118.399 119.950 -0.109 0.000 2.807 140 F HA 0.821 5.344 4.527 -0.008 0.000 0.316 140 F C -0.709 174.816 175.800 -0.458 0.000 1.162 140 F CA -0.861 56.859 58.000 -0.467 0.000 0.910 140 F CB 1.276 40.102 39.000 -0.289 0.000 1.314 140 F HN 0.681 nan 8.300 nan 0.000 0.454 141 G N -0.077 108.510 108.800 -0.354 0.000 2.356 141 G HA2 0.803 4.757 3.960 -0.009 0.000 0.294 141 G HA3 0.803 4.757 3.960 -0.009 0.000 0.294 141 G C -2.424 172.445 174.900 -0.051 0.000 1.423 141 G CA -0.293 44.743 45.100 -0.107 0.000 0.806 141 G HN 1.937 nan 8.290 nan 0.000 0.527 142 A N -0.688 122.156 122.820 0.039 0.000 2.589 142 A HA 1.038 5.353 4.320 -0.009 0.000 0.296 142 A C -0.372 177.247 177.584 0.058 0.000 1.062 142 A CA 0.232 52.301 52.037 0.055 0.000 0.686 142 A CB 1.506 20.527 19.000 0.035 0.000 1.282 142 A HN 2.511 nan 8.150 nan 0.000 0.404 143 S N 1.363 117.101 115.700 0.063 0.000 2.551 143 S HA 0.412 4.876 4.470 -0.009 0.000 0.325 143 S C 0.401 175.033 174.600 0.052 0.000 0.963 143 S CA 0.146 58.377 58.200 0.051 0.000 0.876 143 S CB -0.535 62.693 63.200 0.045 0.000 1.132 143 S HN 2.464 nan 8.310 nan 0.000 0.458 144 I N 1.933 122.532 120.570 0.049 0.000 4.199 144 I HA -0.443 3.721 4.170 -0.009 0.000 0.114 144 I C 2.049 178.201 176.117 0.058 0.000 0.624 144 I CA 3.033 64.363 61.300 0.050 0.000 0.951 144 I CB -1.108 36.914 38.000 0.037 0.000 0.827 144 I HN 1.166 nan 8.210 nan 0.000 0.217 145 S N 0.279 116.006 115.700 0.044 0.000 2.453 145 S HA 0.288 4.752 4.470 -0.009 0.000 0.231 145 S C 0.740 175.356 174.600 0.027 0.000 1.005 145 S CA 1.198 59.416 58.200 0.031 0.000 0.949 145 S CB -0.242 62.967 63.200 0.015 0.000 0.774 145 S HN 1.209 nan 8.310 nan 0.000 0.510 146 G N -0.837 107.995 108.800 0.052 0.000 2.428 146 G HA2 0.509 4.463 3.960 -0.009 0.000 0.304 146 G HA3 0.509 4.463 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 -0.105 45.034 45.100 0.064 0.000 0.825 146 G HN 1.082 nan 8.290 nan 0.000 0.484 147 S N -0.712 115.071 115.700 0.138 0.000 2.578 147 S HA 0.858 5.322 4.470 -0.009 0.000 0.272 147 S C -0.979 173.747 174.600 0.208 0.000 1.145 147 S CA -0.180 58.103 58.200 0.138 0.000 0.835 147 S CB 2.054 65.296 63.200 0.071 0.000 1.104 147 S HN 2.416 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 0.700 5.251 4.556 -0.008 0.000 0.259 148 H C -2.279 173.082 175.328 0.055 0.000 1.442 148 H CA -0.456 55.596 56.048 0.007 0.000 1.156 148 H CB 0.537 30.300 29.762 0.001 0.000 1.785 148 H HN 1.534 nan 8.280 nan 0.000 0.456 149 V N 0.229 120.207 119.914 0.107 0.000 3.036 149 V HA 0.730 4.845 4.120 -0.009 0.000 0.288 149 V C -1.673 174.489 176.094 0.113 0.000 1.407 149 V CA 0.243 62.596 62.300 0.088 0.000 0.983 149 V CB 1.431 33.231 31.823 -0.038 0.000 1.128 149 V HN 1.551 nan 8.190 nan 0.000 0.439 150 A N 6.069 128.952 122.820 0.104 0.000 2.449 150 A HA 0.965 5.279 4.320 -0.009 0.000 0.302 150 A C -1.452 176.094 177.584 -0.063 0.000 1.048 150 A CA -0.563 51.469 52.037 -0.009 0.000 0.708 150 A CB 1.773 20.784 19.000 0.020 0.000 1.274 150 A HN 1.024 nan 8.150 nan 0.000 0.410 151 I N 1.057 121.524 120.570 -0.172 0.000 2.545 151 I HA 0.560 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 -0.083 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 4.179 124.634 120.400 0.091 0.000 2.655 152 D HA 0.495 5.129 4.640 -0.009 0.000 0.229 152 D C -2.045 174.415 176.300 0.266 0.000 1.229 152 D CA -0.279 53.940 54.000 0.365 0.000 0.807 152 D CB 2.001 42.998 40.800 0.329 0.000 1.514 152 D HN 0.524 nan 8.370 nan 0.000 0.444 153 D N 3.080 123.600 120.400 0.199 0.000 2.414 153 D HA 0.098 4.733 4.640 -0.009 0.000 0.187 153 D C -0.782 175.537 176.300 0.032 0.000 1.255 153 D CA -0.417 53.688 54.000 0.176 0.000 0.825 153 D CB 0.632 41.623 40.800 0.318 0.000 1.912 153 D HN 0.535 nan 8.370 nan 0.000 0.530 154 I N 2.637 123.247 120.570 0.067 0.000 3.045 154 I HA 0.082 4.246 4.170 -0.009 0.000 0.306 154 I C 0.922 176.991 176.117 -0.081 0.000 1.232 154 I CA 0.984 62.276 61.300 -0.014 0.000 1.415 154 I CB -0.417 37.550 38.000 -0.056 0.000 1.364 154 I HN 0.632 nan 8.210 nan 0.000 0.538 155 E N 4.158 124.254 120.200 -0.173 0.000 6.028 155 E HA 0.237 4.581 4.350 -0.009 0.000 0.553 155 E C -0.196 176.155 176.600 -0.414 0.000 1.836 155 E CA 0.029 56.326 56.400 -0.172 0.000 3.049 155 E CB -0.920 28.750 29.700 -0.050 0.000 0.782 155 E HN 1.385 nan 8.360 nan 0.000 0.263 156 G N 0.510 109.088 108.800 -0.371 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 0.819 175.271 174.900 -0.747 0.000 0.486 156 G CA 0.945 45.524 45.100 -0.867 0.000 0.914 156 G HN 1.363 nan 8.290 nan 0.000 0.427 157 A N 4.896 127.567 122.820 -0.248 0.000 1.870 157 A HA -0.154 4.160 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 3.550 55.557 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 2.341 nan 8.150 nan 0.000 0.460 158 W N -0.083 121.243 121.300 0.044 0.000 2.122 158 W HA -0.390 4.263 4.660 -0.012 0.000 0.345 158 W C 1.164 177.716 176.519 0.054 0.000 1.467 158 W CA 1.977 59.345 57.345 0.038 0.000 1.565 158 W CB -1.557 27.920 29.460 0.027 0.000 1.044 158 W HN 0.395 nan 8.180 nan 0.000 0.484 159 N N 0.918 119.552 118.700 -0.110 0.000 2.519 159 N HA -0.146 4.588 4.740 -0.009 0.000 0.186 159 N C 2.001 177.568 175.510 0.095 0.000 1.062 159 N CA 1.939 54.990 53.050 0.003 0.000 0.910 159 N CB -0.355 38.091 38.487 -0.068 0.000 0.958 159 N HN 0.543 nan 8.380 nan 0.000 0.445 160 S N 0.107 115.836 115.700 0.048 0.000 2.363 160 S HA -0.265 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 1.569 59.793 58.200 0.041 0.000 1.043 160 S CB -1.211 61.999 63.200 0.017 0.000 0.986 160 S HN 0.429 nan 8.310 nan 0.000 0.423 161 S N 2.167 117.912 115.700 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 1.515 59.755 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 0.671 nan 8.310 nan 0.000 0.456 162 T N 2.974 117.591 114.554 0.104 0.000 2.905 162 T HA 0.215 4.560 4.350 -0.009 0.000 0.299 162 T C -0.072 174.696 174.700 0.112 0.000 1.024 162 T CA 0.035 62.170 62.100 0.058 0.000 1.151 162 T CB 0.363 69.232 68.868 0.001 0.000 0.987 162 T HN 0.506 nan 8.240 nan 0.000 0.535 163 K N 1.725 122.113 120.400 -0.019 0.000 2.174 163 K HA 0.317 4.631 4.320 -0.009 0.000 0.275 163 K C -0.604 175.971 176.600 -0.040 0.000 1.015 163 K CA -0.072 56.233 56.287 0.031 0.000 0.933 163 K CB 0.433 32.917 32.500 -0.027 0.000 1.025 163 K HN 0.585 nan 8.250 nan 0.000 0.463 164 Y N 1.529 121.827 120.300 -0.004 0.000 2.886 164 Y HA 0.110 4.657 4.550 -0.006 0.000 0.244 164 Y C 0.855 176.754 175.900 -0.002 0.000 1.017 164 Y CA 0.882 58.980 58.100 -0.002 0.000 1.389 164 Y CB 0.475 38.932 38.460 -0.005 0.000 1.477 164 Y HN 0.838 nan 8.280 nan 0.000 0.466 165 E N -2.526 117.770 120.200 0.159 0.000 3.112 165 E HA -0.109 4.236 4.350 -0.009 0.000 0.142 165 E C 1.646 178.287 176.600 0.068 0.000 0.663 165 E CA 1.088 57.538 56.400 0.083 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 1.895 110.739 108.800 0.072 0.000 2.498 166 G HA2 0.345 4.299 3.960 -0.009 0.000 0.219 166 G HA3 0.345 4.299 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 1.490 46.610 45.100 0.034 0.000 0.766 166 G HN 1.308 nan 8.290 nan 0.000 0.552 167 G N -0.231 108.606 108.800 0.061 0.000 2.999 167 G HA2 -0.316 3.638 3.960 -0.009 0.000 0.686 167 G HA3 -0.316 3.638 3.960 -0.009 0.000 0.686 167 G C 0.646 175.540 174.900 -0.010 0.000 1.551 167 G CA 0.287 45.433 45.100 0.076 0.000 1.126 167 G HN 0.404 nan 8.290 nan 0.000 0.603 168 N N 1.205 119.910 118.700 0.009 0.000 1.524 168 N HA -0.416 4.318 4.740 -0.009 0.000 0.117 168 N C 1.663 177.052 175.510 -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 1.169 nan 8.380 nan 0.000 1.384 169 K N -3.570 116.740 120.400 -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 1.325 57.510 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 2.077 110.708 108.800 -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 0.261 174.966 174.900 -0.324 0.000 0.964 170 G CA 1.508 46.434 45.100 -0.290 0.000 0.703 170 G HN 0.683 nan 8.290 nan 0.000 0.528 171 H N 0.568 119.596 119.070 -0.070 0.000 2.723 171 H HA 0.470 5.021 4.556 -0.009 0.000 0.294 171 H C 1.012 176.296 175.328 -0.074 0.000 1.079 171 H CA 0.407 56.419 56.048 -0.060 0.000 1.411 171 H CB 0.626 30.358 29.762 -0.050 0.000 1.439 171 H HN 0.613 nan 8.280 nan 0.000 0.474 172 R N 2.933 123.442 120.500 0.015 0.000 2.712 172 R HA 0.336 4.671 4.340 -0.009 0.000 0.272 172 R C -3.635 172.636 176.300 -0.048 0.000 1.032 172 R CA -1.756 54.322 56.100 -0.037 0.000 0.874 172 R CB 0.773 31.027 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 -0.184 177.089 177.300 -0.045 0.000 1.342 173 P CA -0.213 62.840 63.100 -0.077 0.000 0.801 173 P CB 1.429 33.038 31.700 -0.151 0.000 0.920 174 G N 4.239 113.025 108.800 -0.023 0.000 2.394 174 G HA2 0.428 4.382 3.960 -0.009 0.000 0.298 174 G HA3 0.428 4.382 3.960 -0.009 0.000 0.298 174 G C 0.178 175.093 174.900 0.024 0.000 1.087 174 G CA -0.331 44.773 45.100 0.007 0.000 1.035 174 G HN 0.503 nan 8.290 nan 0.000 0.420 175 V N 0.540 120.493 119.914 0.065 0.000 3.789 175 V HA -0.310 3.804 4.120 -0.009 0.000 0.471 175 V C 1.019 177.129 176.094 0.028 0.000 1.698 175 V CA 0.733 63.078 62.300 0.076 0.000 2.193 175 V CB -0.732 31.130 31.823 0.064 0.000 2.150 175 V HN 1.174 nan 8.190 nan 0.000 0.522 176 K N 1.154 121.564 120.400 0.017 0.000 2.141 176 K HA 0.165 4.480 4.320 -0.009 0.000 0.218 176 K C 0.774 177.331 176.600 -0.071 0.000 1.124 176 K CA 0.987 57.250 56.287 -0.040 0.000 1.450 176 K CB -1.551 30.927 32.500 -0.036 0.000 0.906 176 K HN 1.611 nan 8.250 nan 0.000 0.364 177 G N 0.924 109.673 108.800 -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 0.055 174.894 174.900 -0.101 0.000 0.891 177 G CA -0.309 44.743 45.100 -0.081 0.000 0.776 177 G HN 0.521 nan 8.290 nan 0.000 0.284 178 G N 0.487 109.205 108.800 -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 -0.860 174.028 174.900 -0.020 0.000 0.937 178 G CA -0.341 44.644 45.100 -0.192 0.000 1.332 178 G HN 0.133 nan 8.290 nan 0.000 0.461 179 Y N 3.242 123.324 120.300 -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 -0.466 0.000 0.967 179 Y CA -2.465 55.279 58.100 -0.594 0.000 1.121 179 Y CB -0.538 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 -1.150 118.841 119.950 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 -0.668 57.310 58.000 -0.037 0.000 1.111 180 F CB -2.400 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 -0.095 63.021 63.100 0.026 0.000 0.771 181 P CB 1.179 32.868 31.700 -0.018 0.000 0.864 182 V N 2.698 122.623 119.914 0.018 0.000 2.763 182 V HA 0.067 4.181 4.120 -0.009 0.000 0.306 182 V C -1.485 174.602 176.094 -0.013 0.000 1.059 182 V CA -0.787 61.519 62.300 0.011 0.000 1.138 182 V CB -0.673 31.151 31.823 0.002 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 -1.287 175.998 177.300 -0.026 0.000 0.763 183 P CA 3.451 66.549 63.100 -0.003 0.000 1.069 183 P CB -1.801 29.906 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 2.311 65.368 63.100 -0.072 0.000 0.951 184 P CB -0.912 30.646 31.700 -0.236 0.000 0.778 185 V N -0.690 119.213 119.914 -0.018 0.000 2.809 185 V HA -0.060 4.054 4.120 -0.009 0.000 0.256 185 V C 1.353 177.422 176.094 -0.043 0.000 1.080 185 V CA 1.261 63.554 62.300 -0.012 0.000 1.102 185 V CB -1.073 30.726 31.823 -0.040 0.000 0.705 185 V HN 0.127 nan 8.190 nan 0.000 0.475 186 D N 0.561 120.949 120.400 -0.019 0.000 2.499 186 D HA 0.165 4.799 4.640 -0.009 0.000 0.225 186 D C 1.556 177.894 176.300 0.064 0.000 1.124 186 D CA 0.705 54.716 54.000 0.020 0.000 0.938 186 D CB 1.207 42.039 40.800 0.054 0.000 1.014 186 D HN 0.332 nan 8.370 nan 0.000 0.517 187 S N 3.024 118.770 115.700 0.076 0.000 2.574 187 S HA -0.258 4.207 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 59.452 58.200 0.074 0.000 1.144 187 S CB -0.503 62.753 63.200 0.094 0.000 1.130 187 S HN 1.274 nan 8.310 nan 0.000 0.444 188 A N -1.685 121.186 122.820 0.084 0.000 2.447 188 A HA 0.370 4.684 4.320 -0.009 0.000 0.348 188 A C 0.218 177.823 177.584 0.034 0.000 0.760 188 A CA 0.089 52.169 52.037 0.073 0.000 0.569 188 A CB -0.568 18.485 19.000 0.088 0.000 1.592 188 A HN 0.186 nan 8.150 nan 0.000 0.368 189 Q N -0.130 119.688 119.800 0.030 0.000 1.879 189 Q HA -0.115 4.219 4.340 -0.009 0.000 0.214 189 Q C 1.243 177.230 176.000 -0.022 0.000 0.973 189 Q CA 1.910 57.708 55.803 -0.007 0.000 0.856 189 Q CB -0.208 28.586 28.738 0.093 0.000 0.907 189 Q HN 0.918 nan 8.270 nan 0.000 0.436 190 D N 0.841 121.286 120.400 0.074 0.000 3.111 190 D HA -0.282 4.352 4.640 -0.009 0.000 0.190 190 D C 1.649 177.963 176.300 0.023 0.000 1.141 190 D CA 2.268 56.346 54.000 0.131 0.000 0.888 190 D CB -0.744 40.182 40.800 0.210 0.000 0.905 190 D HN 0.301 nan 8.370 nan 0.000 0.497 191 I N 0.343 120.872 120.570 -0.068 0.000 2.163 191 I HA -0.236 3.929 4.170 -0.009 0.000 0.243 191 I C 2.382 178.272 176.117 -0.379 0.000 1.085 191 I CA 1.442 62.461 61.300 -0.468 0.000 1.347 191 I CB -0.567 37.202 38.000 -0.385 0.000 1.044 191 I HN 0.008 nan 8.210 nan 0.000 0.408 192 R N 0.754 121.071 120.500 -0.306 0.000 2.078 192 R HA -0.054 4.280 4.340 -0.009 0.000 0.224 192 R C 2.425 178.587 176.300 -0.230 0.000 1.149 192 R CA 1.649 57.510 56.100 -0.397 0.000 0.916 192 R CB -1.091 28.684 30.300 -0.875 0.000 0.821 192 R HN 0.278 nan 8.270 nan 0.000 0.434 193 S N 1.294 116.923 115.700 -0.120 0.000 2.426 193 S HA -0.331 4.134 4.470 -0.009 0.000 0.259 193 S C 1.886 176.519 174.600 0.054 0.000 1.096 193 S CA 2.206 60.517 58.200 0.185 0.000 1.219 193 S CB -0.535 62.779 63.200 0.190 0.000 1.124 193 S HN 0.433 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 1.779 58.141 56.400 -0.064 0.000 0.818 194 E CB -0.347 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 -0.326 119.166 119.600 -0.181 0.000 2.195 195 M HA -0.235 4.239 4.480 -0.009 0.000 0.260 195 M C 2.427 178.671 176.300 -0.094 0.000 1.066 195 M CA 1.365 56.554 55.300 -0.184 0.000 1.089 195 M CB -0.471 31.983 32.600 -0.243 0.000 1.377 195 M HN 0.344 nan 8.290 nan 0.000 0.411 196 C N 0.517 119.805 119.300 -0.019 0.000 2.496 196 C HA -0.120 4.335 4.460 -0.009 0.000 0.281 196 C C 2.638 177.637 174.990 0.015 0.000 1.250 196 C CA 0.478 59.516 59.018 0.032 0.000 1.717 196 C CB -1.227 26.577 27.740 0.105 0.000 2.082 196 C HN 0.533 nan 8.230 nan 0.000 0.472 197 L N 1.127 122.362 121.223 0.020 0.000 2.026 197 L HA -0.283 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 1.964 56.815 54.840 0.017 0.000 0.810 197 L CB -1.353 40.720 42.059 0.024 0.000 0.909 197 L HN 0.267 nan 8.230 nan 0.000 0.444 198 V N -1.023 118.885 119.914 -0.009 0.000 2.407 198 V HA -0.332 3.783 4.120 -0.009 0.000 0.248 198 V C 2.469 178.559 176.094 -0.006 0.000 1.055 198 V CA 2.056 64.350 62.300 -0.010 0.000 1.049 198 V CB -0.530 31.277 31.823 -0.028 0.000 0.662 198 V HN 0.390 nan 8.190 nan 0.000 0.455 199 M N -0.325 119.262 119.600 -0.021 0.000 2.073 199 M HA -0.252 4.222 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 2.191 57.486 55.300 -0.008 0.000 1.103 199 M CB -0.477 32.113 32.600 -0.018 0.000 1.321 199 M HN 0.412 nan 8.290 nan 0.000 0.405 200 E N -0.349 119.862 120.200 0.019 0.000 2.031 200 E HA -0.298 4.047 4.350 -0.009 0.000 0.193 200 E C 1.913 178.523 176.600 0.017 0.000 0.994 200 E CA 1.586 57.998 56.400 0.020 0.000 0.800 200 E CB -0.403 29.310 29.700 0.020 0.000 0.752 200 E HN 0.563 nan 8.360 nan 0.000 0.447 201 Q N 0.865 120.674 119.800 0.014 0.000 2.082 201 Q HA -0.272 4.062 4.340 -0.009 0.000 0.211 201 Q C 2.165 178.172 176.000 0.011 0.000 1.002 201 Q CA 2.210 58.021 55.803 0.012 0.000 0.868 201 Q CB -0.207 28.536 28.738 0.010 0.000 0.931 201 Q HN 0.194 nan 8.270 nan 0.000 0.414 202 M N -1.388 118.222 119.600 0.017 0.000 2.358 202 M HA -0.010 4.464 4.480 -0.009 0.000 0.264 202 M C 0.889 177.201 176.300 0.020 0.000 1.064 202 M CA 1.753 57.066 55.300 0.022 0.000 1.093 202 M CB 0.348 32.972 32.600 0.040 0.000 1.401 202 M HN 0.544 nan 8.290 nan 0.000 0.440 203 G N -0.694 108.118 108.800 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 0.891 5.226 4.340 -0.009 0.000 0.258 204 L C 0.579 177.461 176.870 0.019 0.000 1.104 204 L CA -1.511 53.344 54.840 0.025 0.000 0.800 204 L CB 1.050 43.144 42.059 0.059 0.000 1.241 204 L HN -0.112 nan 8.230 nan 0.000 0.472 205 V N 1.187 121.109 119.914 0.012 0.000 2.409 205 V HA 0.388 4.502 4.120 -0.009 0.000 0.291 205 V C -0.108 176.012 176.094 0.045 0.000 1.020 205 V CA -0.634 61.674 62.300 0.014 0.000 0.848 205 V CB 1.853 33.666 31.823 -0.016 0.000 0.990 205 V HN 0.473 nan 8.190 nan 0.000 0.430 206 V N 4.875 124.820 119.914 0.052 0.000 2.607 206 V HA 0.339 4.453 4.120 -0.009 0.000 0.289 206 V C 0.851 176.981 176.094 0.060 0.000 1.053 206 V CA -0.108 62.236 62.300 0.074 0.000 0.996 206 V CB 1.600 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 2.384 122.629 120.200 0.075 0.000 2.514 207 E HA 0.556 4.900 4.350 -0.009 0.000 0.215 207 E C 0.114 176.736 176.600 0.037 0.000 0.946 207 E CA 0.566 57.001 56.400 0.058 0.000 1.038 207 E CB 1.389 31.135 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 0.316 4.630 4.320 -0.009 0.000 0.303 208 A C -1.690 175.980 177.584 0.143 0.000 0.885 208 A CA -0.919 51.129 52.037 0.018 0.000 0.639 208 A CB 0.041 19.048 19.000 0.012 0.000 1.263 208 A HN 0.303 nan 8.150 nan 0.000 0.396 209 H N 0.043 119.184 119.070 0.119 0.000 2.928 209 H HA 1.010 5.561 4.556 -0.009 0.000 0.371 209 H C -0.619 174.806 175.328 0.161 0.000 1.186 209 H CA -0.137 55.961 56.048 0.083 0.000 1.134 209 H CB 1.129 30.913 29.762 0.036 0.000 1.824 209 H HN 2.040 nan 8.280 nan 0.000 0.554 210 H N -2.162 117.122 119.070 0.357 0.000 2.864 210 H HA 0.246 4.797 4.556 -0.009 0.000 0.265 210 H C -1.650 173.777 175.328 0.164 0.000 1.452 210 H CA -0.996 55.242 56.048 0.316 0.000 1.153 210 H CB 0.413 30.348 29.762 0.288 0.000 1.792 210 H HN 0.868 nan 8.280 nan 0.000 0.472 211 H N 1.216 120.459 119.070 0.288 0.000 2.646 211 H HA 0.227 4.777 4.556 -0.010 0.000 0.325 211 H C -0.057 175.440 175.328 0.281 0.000 1.075 211 H CA 0.042 56.156 56.048 0.110 0.000 1.421 211 H CB 1.071 30.914 29.762 0.135 0.000 1.461 211 H HN 0.624 nan 8.280 nan 0.000 0.525 212 E N 2.702 122.887 120.200 -0.026 0.000 4.367 212 E HA 0.073 4.417 4.350 -0.009 0.000 0.345 212 E C 0.278 176.848 176.600 -0.050 0.000 1.312 212 E CA -0.318 56.127 56.400 0.075 0.000 2.005 212 E CB 0.609 30.209 29.700 -0.165 0.000 1.642 212 E HN 0.460 nan 8.360 nan 0.000 0.783 213 V N -0.101 119.603 119.914 -0.350 0.000 3.023 213 V HA 0.496 4.610 4.120 -0.009 0.000 0.384 213 V C -0.048 175.943 176.094 -0.171 0.000 1.289 213 V CA -0.400 61.655 62.300 -0.409 0.000 1.383 213 V CB -0.308 31.113 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 1.204 178.888 177.584 0.167 0.000 1.121 214 A CA 0.298 52.368 52.037 0.056 0.000 0.742 214 A CB 1.050 20.109 19.000 0.099 0.000 1.181 214 A HN 0.498 nan 8.150 nan 0.000 0.454 215 T N 0.853 115.498 114.554 0.153 0.000 2.850 215 T HA -0.355 3.990 4.350 -0.009 0.000 0.232 215 T C 1.087 175.863 174.700 0.128 0.000 1.186 215 T CA 2.502 64.683 62.100 0.135 0.000 1.104 215 T CB -0.638 68.379 68.868 0.248 0.000 0.792 215 T HN 1.990 nan 8.240 nan 0.000 0.505 216 A N 1.138 124.150 122.820 0.320 0.000 2.938 216 A HA 0.661 4.975 4.320 -0.009 0.000 0.344 216 A C 1.144 178.996 177.584 0.447 0.000 1.142 216 A CA 0.200 52.430 52.037 0.320 0.000 0.841 216 A CB -0.188 18.976 19.000 0.274 0.000 1.083 216 A HN 1.770 nan 8.150 nan 0.000 0.479 217 G N 0.529 109.442 108.800 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 -0.007 174.603 174.900 -0.483 0.000 1.082 217 G CA 0.072 45.145 45.100 -0.045 0.000 0.863 217 G HN 0.743 nan 8.290 nan 0.000 0.495 218 Q N -0.092 119.223 119.800 -0.809 0.000 2.307 218 Q HA 0.346 4.680 4.340 -0.009 0.000 0.259 218 Q C 0.115 175.481 176.000 -1.057 0.000 0.998 218 Q CA 0.177 55.271 55.803 -1.183 0.000 0.923 218 Q CB 0.341 28.426 28.738 -1.087 0.000 1.196 218 Q HN 0.623 nan 8.270 nan 0.000 0.416 219 N N 2.320 120.348 118.700 -1.119 0.000 2.238 219 N HA 0.331 5.066 4.740 -0.009 0.000 0.302 219 N C -1.499 173.196 175.510 -1.357 0.000 1.072 219 N CA -0.605 51.760 53.050 -1.143 0.000 0.792 219 N CB 2.079 40.022 38.487 -0.907 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 -0.868 0.000 2.292 220 E HA 0.528 4.872 4.350 -0.009 0.000 0.272 220 E C -1.761 174.685 176.600 -0.257 0.000 0.881 220 E CA -0.740 55.327 56.400 -0.555 0.000 0.754 220 E CB 1.573 30.974 29.700 -0.499 0.000 1.201 220 E HN 0.221 nan 8.360 nan 0.000 0.425 221 V N 2.415 122.406 119.914 0.129 0.000 2.531 221 V HA 0.718 4.832 4.120 -0.009 0.000 0.301 221 V C -0.266 176.028 176.094 0.334 0.000 1.034 221 V CA -0.764 61.704 62.300 0.281 0.000 0.865 221 V CB 1.315 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 3.214 126.169 122.820 0.225 0.000 2.312 222 A HA 0.915 5.230 4.320 -0.009 0.000 0.328 222 A C -0.044 177.634 177.584 0.158 0.000 1.158 222 A CA -0.470 51.663 52.037 0.159 0.000 0.821 222 A CB 1.267 20.341 19.000 0.122 0.000 1.170 222 A HN 0.752 nan 8.150 nan 0.000 0.490 223 T N 1.655 116.277 114.554 0.112 0.000 2.928 223 T HA 0.349 4.693 4.350 -0.009 0.000 0.296 223 T C -0.132 174.615 174.700 0.078 0.000 1.000 223 T CA -0.506 61.655 62.100 0.102 0.000 0.989 223 T CB 1.031 69.978 68.868 0.131 0.000 1.005 223 T HN 0.696 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 4.484 4.340 -0.009 0.000 0.291 224 R C 0.588 176.845 176.300 -0.071 0.000 0.974 224 R CA -0.183 55.966 56.100 0.081 0.000 1.077 224 R CB -0.095 30.191 30.300 -0.024 0.000 0.926 224 R HN 0.633 nan 8.270 nan 0.000 0.407 225 F N 1.996 121.943 119.950 -0.005 0.000 2.670 225 F HA -0.136 4.385 4.527 -0.009 0.000 0.325 225 F C 0.242 176.031 175.800 -0.018 0.000 1.125 225 F CA -0.065 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 -2.112 116.567 118.700 -0.036 0.000 3.701 226 N HA 0.484 5.218 4.740 -0.009 0.000 0.328 226 N C -1.605 173.924 175.510 0.031 0.000 1.359 226 N CA -0.012 52.977 53.050 -0.101 0.000 0.622 226 N CB 1.182 39.602 38.487 -0.112 0.000 3.393 226 N HN 0.944 nan 8.380 nan 0.000 0.505 227 T N -0.786 113.785 114.554 0.030 0.000 2.876 227 T HA 0.378 4.722 4.350 -0.009 0.000 0.289 227 T C 1.214 175.983 174.700 0.115 0.000 1.014 227 T CA -0.602 61.546 62.100 0.080 0.000 0.986 227 T CB 1.450 70.352 68.868 0.056 0.000 1.021 227 T HN 0.604 nan 8.240 nan 0.000 0.458 228 M N 1.771 121.493 119.600 0.204 0.000 2.255 228 M HA -0.129 4.346 4.480 -0.009 0.000 0.260 228 M C 2.028 178.424 176.300 0.159 0.000 1.069 228 M CA 2.475 57.869 55.300 0.158 0.000 1.089 228 M CB -2.314 30.395 32.600 0.182 0.000 1.269 228 M HN 0.603 nan 8.290 nan 0.000 0.434 229 T N 0.080 114.731 114.554 0.163 0.000 2.649 229 T HA -0.223 4.122 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 2.340 64.541 62.100 0.169 0.000 1.157 229 T CB -0.402 68.511 68.868 0.075 0.000 0.861 229 T HN 0.409 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 4.266 4.320 -0.009 0.000 0.210 230 K C 2.381 179.035 176.600 0.090 0.000 1.045 230 K CA 1.428 57.765 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 0.138 nan 8.250 nan 0.000 0.438 231 K N 0.427 120.860 120.400 0.055 0.000 2.020 231 K HA -0.198 4.116 4.320 -0.009 0.000 0.212 231 K C 1.822 178.492 176.600 0.117 0.000 1.050 231 K CA 1.830 58.138 56.287 0.034 0.000 0.929 231 K CB -0.605 31.869 32.500 -0.044 0.000 0.714 231 K HN 0.246 nan 8.250 nan 0.000 0.443 232 A N 1.927 124.881 122.820 0.224 0.000 1.881 232 A HA -0.315 3.999 4.320 -0.009 0.000 0.219 232 A C 2.023 179.572 177.584 -0.058 0.000 1.215 232 A CA 2.576 54.767 52.037 0.258 0.000 0.648 232 A CB -1.359 17.841 19.000 0.333 0.000 0.832 232 A HN 0.792 nan 8.150 nan 0.000 0.455 233 D N -0.465 120.010 120.400 0.125 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 1.409 55.482 54.000 0.122 0.000 0.867 233 D CB -0.485 40.529 40.800 0.357 0.000 0.929 233 D HN 0.694 nan 8.370 nan 0.000 0.492 234 E N 0.237 120.469 120.200 0.052 0.000 2.106 234 E HA -0.096 4.248 4.350 -0.009 0.000 0.192 234 E C 2.365 178.994 176.600 0.048 0.000 0.984 234 E CA 0.289 56.720 56.400 0.050 0.000 0.806 234 E CB 0.120 29.847 29.700 0.045 0.000 0.750 234 E HN 0.355 nan 8.360 nan 0.000 0.458 235 I N 1.562 122.130 120.570 -0.003 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 1.274 62.534 61.300 -0.067 0.000 1.363 235 I CB -0.994 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 0.278 120.018 119.800 -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 0.012 0.000 0.985 236 Q CA 1.400 57.161 55.803 -0.069 0.000 0.863 236 Q CB -0.268 28.435 28.738 -0.058 0.000 0.904 236 Q HN 0.420 nan 8.270 nan 0.000 0.422 237 I N -1.152 119.445 120.570 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 62.039 61.300 0.084 0.000 1.393 237 I CB -1.639 36.402 38.000 0.068 0.000 1.093 237 I HN 0.176 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 -0.350 4.194 4.550 -0.009 0.000 0.279 238 Y C 2.546 178.376 175.900 -0.117 0.000 1.209 238 Y CA 2.109 60.176 58.100 -0.054 0.000 1.152 238 Y CB -0.182 38.242 38.460 -0.060 0.000 0.961 238 Y HN 0.083 nan 8.280 nan 0.000 0.512 239 K N -1.061 119.351 120.400 0.019 0.000 1.973 239 K HA -0.241 4.073 4.320 -0.009 0.000 0.210 239 K C 2.026 178.553 176.600 -0.123 0.000 1.045 239 K CA 1.708 57.851 56.287 -0.240 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 2.042 122.287 120.300 -0.091 0.000 2.132 240 Y HA -0.319 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 1.398 59.498 58.100 -0.000 0.000 1.157 240 Y CB -0.410 38.059 38.460 0.015 0.000 0.966 240 Y HN -0.182 nan 8.280 nan 0.000 0.511 241 V N -1.018 118.877 119.914 -0.031 0.000 2.307 241 V HA -0.284 3.830 4.120 -0.009 0.000 0.245 241 V C 2.304 178.229 176.094 -0.282 0.000 1.045 241 V CA 1.609 63.811 62.300 -0.163 0.000 1.024 241 V CB -0.538 31.226 31.823 -0.099 0.000 0.651 241 V HN 0.386 nan 8.190 nan 0.000 0.449 242 V N -0.412 119.281 119.914 -0.368 0.000 2.220 242 V HA -0.361 3.753 4.120 -0.009 0.000 0.246 242 V C 2.177 178.070 176.094 -0.334 0.000 1.049 242 V CA 2.650 64.636 62.300 -0.522 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 -0.235 118.717 119.070 -0.197 0.000 2.330 243 H HA -0.272 4.278 4.556 -0.009 0.000 0.290 243 H C 2.374 177.610 175.328 -0.152 0.000 1.111 243 H CA 2.328 58.299 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 -0.724 117.912 118.700 -0.106 0.000 2.148 244 N HA -0.105 4.630 4.740 -0.009 0.000 0.186 244 N C 1.927 177.399 175.510 -0.064 0.000 1.031 244 N CA 1.034 53.984 53.050 -0.166 0.000 0.848 244 N CB 0.123 38.357 38.487 -0.423 0.000 1.005 244 N HN -0.015 nan 8.380 nan 0.000 0.427 245 V N 1.287 121.121 119.914 -0.134 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 1.908 64.132 62.300 -0.126 0.000 1.024 245 V CB -1.063 30.579 31.823 -0.301 0.000 0.648 245 V HN 0.367 nan 8.190 nan 0.000 0.447 246 A N -0.109 122.617 122.820 -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 -0.935 17.987 19.000 -0.131 0.000 0.823 246 A HN 0.767 nan 8.150 nan 0.000 0.451 247 H N -0.214 118.851 119.070 -0.008 0.000 2.436 247 H HA -0.008 4.542 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 1.525 57.593 56.048 0.033 0.000 1.353 247 H CB -0.299 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 1.699 178.146 176.300 0.245 0.000 1.092 248 R CA 0.810 57.044 56.100 0.222 0.000 0.989 248 R CB -0.414 30.022 30.300 0.225 0.000 0.876 248 R HN 0.286 nan 8.270 nan 0.000 0.457 249 F N -0.893 119.031 119.950 -0.043 0.000 2.234 249 F HA 0.101 4.622 4.527 -0.009 0.000 0.296 249 F C 1.729 177.494 175.800 -0.059 0.000 1.089 249 F CA 0.915 58.890 58.000 -0.042 0.000 1.343 249 F CB 0.583 39.566 39.000 -0.028 0.000 1.040 249 F HN 0.394 nan 8.300 nan 0.000 0.498 250 G N -0.119 108.733 108.800 0.087 0.000 2.870 250 G HA2 -0.084 3.870 3.960 -0.009 0.000 0.216 250 G HA3 -0.084 3.870 3.960 -0.009 0.000 0.216 250 G C -0.092 174.819 174.900 0.019 0.000 0.973 250 G CA -0.635 44.462 45.100 -0.006 0.000 0.807 250 G HN 0.144 nan 8.290 nan 0.000 0.573 251 K N 0.179 120.616 120.400 0.062 0.000 2.280 251 K HA 0.742 5.056 4.320 -0.009 0.000 0.234 251 K C -0.680 175.982 176.600 0.104 0.000 1.028 251 K CA -0.620 55.724 56.287 0.094 0.000 0.882 251 K CB 1.676 34.241 32.500 0.108 0.000 1.194 251 K HN -0.013 nan 8.250 nan 0.000 0.458 252 T N 0.565 115.207 114.554 0.146 0.000 2.867 252 T HA 0.568 4.912 4.350 -0.009 0.000 0.282 252 T C -1.121 173.636 174.700 0.096 0.000 1.000 252 T CA -0.494 61.704 62.100 0.163 0.000 1.042 252 T CB 1.188 70.189 68.868 0.222 0.000 0.973 252 T HN 0.604 nan 8.240 nan 0.000 0.465 253 A N 2.345 125.220 122.820 0.093 0.000 2.350 253 A HA 0.781 5.095 4.320 -0.009 0.000 0.324 253 A C -0.177 177.415 177.584 0.014 0.000 1.118 253 A CA -0.633 51.374 52.037 -0.050 0.000 0.783 253 A CB 1.673 20.552 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 0.505 4.850 4.350 -0.009 0.000 0.296 254 T C -0.995 173.613 174.700 -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 68.985 68.868 0.123 0.000 1.005 254 T HN 0.359 nan 8.240 nan 0.000 0.442 255 F N 4.732 124.809 119.950 0.213 0.000 2.757 255 F HA 0.317 4.838 4.527 -0.009 0.000 0.292 255 F C 1.094 176.988 175.800 0.157 0.000 1.204 255 F CA -0.656 57.452 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 0.471 nan 8.300 nan 0.000 0.508 256 M N -0.554 119.176 119.600 0.217 0.000 2.255 256 M HA 0.382 4.856 4.480 -0.009 0.000 0.336 256 M C -1.871 174.531 176.300 0.169 0.000 1.135 256 M CA -1.643 53.756 55.300 0.164 0.000 1.145 256 M CB 0.354 33.017 32.600 0.106 0.000 1.473 256 M HN -0.266 nan 8.290 nan 0.000 0.462 257 P HA 0.008 nan 4.420 nan 0.000 0.224 257 P C -0.044 177.339 177.300 0.138 0.000 1.157 257 P CA 1.294 64.478 63.100 0.140 0.000 0.799 257 P CB 0.182 31.940 31.700 0.096 0.000 0.809 258 K N -0.589 119.866 120.400 0.093 0.000 3.350 258 K HA 0.214 4.528 4.320 -0.009 0.000 0.167 258 K C -1.888 174.721 176.600 0.015 0.000 1.058 258 K CA -1.352 54.984 56.287 0.082 0.000 0.783 258 K CB 0.538 33.100 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 1.497 64.531 63.100 -0.109 0.000 0.880 259 P CB 0.068 31.657 31.700 -0.186 0.000 0.791 260 M N -3.279 116.257 119.600 -0.107 0.000 2.690 260 M HA 0.553 5.027 4.480 -0.009 0.000 0.302 260 M C -0.591 175.789 176.300 0.134 0.000 1.234 260 M CA -1.322 53.970 55.300 -0.014 0.000 0.853 260 M CB 1.666 34.227 32.600 -0.064 0.000 1.748 260 M HN -0.294 nan 8.290 nan 0.000 0.469 261 F N 1.491 121.433 119.950 -0.013 0.000 2.405 261 F HA 0.657 5.178 4.527 -0.010 0.000 0.355 261 F C 0.705 176.529 175.800 0.040 0.000 1.121 261 F CA 0.110 58.123 58.000 0.021 0.000 1.112 261 F CB 0.864 39.872 39.000 0.013 0.000 1.126 261 F HN 0.915 nan 8.300 nan 0.000 0.481 262 G N 3.916 112.571 108.800 -0.242 0.000 2.207 262 G HA2 -0.238 3.717 3.960 -0.009 0.000 0.216 262 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.216 262 G C -0.421 174.442 174.900 -0.061 0.000 1.053 262 G CA 0.315 45.207 45.100 -0.346 0.000 0.764 262 G HN 0.786 nan 8.290 nan 0.000 0.495 263 D N -1.484 118.959 120.400 0.072 0.000 2.750 263 D HA 0.322 4.956 4.640 -0.009 0.000 0.142 263 D C 1.343 177.752 176.300 0.183 0.000 1.370 263 D CA 0.243 54.335 54.000 0.153 0.000 1.563 263 D CB 0.236 41.166 40.800 0.217 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 -0.321 175.332 175.510 0.238 0.000 1.431 264 N CA 0.745 53.910 53.050 0.192 0.000 0.722 264 N CB 0.963 39.497 38.487 0.077 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 0.240 175.292 174.900 0.254 0.000 0.110 265 G CA 1.072 46.389 45.100 0.361 0.000 1.187 265 G HN 0.389 nan 8.290 nan 0.000 0.548 266 S N 1.246 117.107 115.700 0.268 0.000 2.536 266 S HA 0.382 4.847 4.470 -0.009 0.000 0.294 266 S C 0.915 175.602 174.600 0.144 0.000 1.289 266 S CA 0.163 58.443 58.200 0.134 0.000 1.035 266 S CB 1.281 64.579 63.200 0.162 0.000 0.783 266 S HN 1.939 nan 8.310 nan 0.000 0.497 267 G N 0.348 109.213 108.800 0.109 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 -1.175 173.787 174.900 0.103 0.000 1.403 267 G CA -1.014 44.164 45.100 0.129 0.000 0.954 267 G HN 0.773 nan 8.290 nan 0.000 0.500 268 M N 2.824 122.491 119.600 0.113 0.000 2.152 268 M HA 0.367 4.842 4.480 -0.009 0.000 0.354 268 M C -0.300 176.092 176.300 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 32.391 32.600 0.039 0.000 1.366 268 M HN 0.650 nan 8.290 nan 0.000 0.415 269 H N 2.922 121.993 119.070 0.002 0.000 2.790 269 H HA 0.248 4.798 4.556 -0.009 0.000 0.358 269 H C -0.534 174.795 175.328 0.001 0.000 1.103 269 H CA -0.551 55.494 56.048 -0.005 0.000 1.426 269 H CB 0.610 30.352 29.762 -0.034 0.000 1.424 269 H HN 0.789 nan 8.280 nan 0.000 0.599 270 C N 2.818 122.210 119.300 0.154 0.000 2.397 270 C HA 0.331 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 -0.440 27.524 27.740 0.373 0.000 2.038 270 C HN 0.829 nan 8.230 nan 0.000 0.457 271 H N 3.586 122.691 119.070 0.057 0.000 2.487 271 H HA 0.739 5.290 4.556 -0.009 0.000 0.333 271 H C 0.209 175.413 175.328 -0.207 0.000 1.114 271 H CA -0.333 55.680 56.048 -0.058 0.000 1.310 271 H CB 1.297 31.028 29.762 -0.052 0.000 1.462 271 H HN 0.834 nan 8.280 nan 0.000 0.516 272 M N 0.795 120.242 119.600 -0.255 0.000 2.833 272 M HA 0.519 4.993 4.480 -0.009 0.000 0.270 272 M C -1.532 174.248 176.300 -0.866 0.000 1.209 272 M CA -0.897 54.019 55.300 -0.639 0.000 0.826 272 M CB 2.709 34.751 32.600 -0.930 0.000 1.657 272 M HN 0.600 nan 8.290 nan 0.000 0.492 273 S N 1.375 116.410 115.700 -1.109 0.000 2.675 273 S HA 0.573 5.037 4.470 -0.009 0.000 0.297 273 S C -1.949 172.069 174.600 -0.971 0.000 1.035 273 S CA -0.945 56.267 58.200 -1.648 0.000 0.852 273 S CB 1.104 63.623 63.200 -1.135 0.000 1.051 273 S HN 1.116 nan 8.310 nan 0.000 0.451 274 L N 1.738 122.449 121.223 -0.854 0.000 2.334 274 L HA 1.115 5.450 4.340 -0.009 0.000 0.270 274 L C 0.292 177.130 176.870 -0.054 0.000 1.018 274 L CA -0.737 53.977 54.840 -0.209 0.000 0.811 274 L CB 0.892 42.947 42.059 -0.008 0.000 1.271 274 L HN 1.130 nan 8.230 nan 0.000 0.443 275 A N 0.434 123.243 122.820 -0.018 0.000 2.515 275 A HA 0.806 5.121 4.320 -0.009 0.000 0.296 275 A C 0.106 177.705 177.584 0.025 0.000 1.094 275 A CA -0.472 51.568 52.037 0.005 0.000 0.718 275 A CB 1.937 20.922 19.000 -0.024 0.000 1.307 275 A HN 0.614 nan 8.150 nan 0.000 0.408 276 K N 0.259 120.673 120.400 0.023 0.000 2.218 276 K HA 0.169 4.484 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 1.223 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 -0.888 117.818 118.700 0.009 0.000 2.335 277 N HA 0.055 4.789 4.740 -0.009 0.000 0.197 277 N C 0.661 176.175 175.510 0.006 0.000 1.045 277 N CA 1.166 54.221 53.050 0.007 0.000 0.928 277 N CB 0.242 38.732 38.487 0.004 0.000 1.118 277 N HN 0.337 nan 8.380 nan 0.000 0.471 278 G N 1.223 110.024 108.800 0.002 0.000 5.252 278 G HA2 0.203 4.157 3.960 -0.009 0.000 0.214 278 G HA3 0.203 4.157 3.960 -0.009 0.000 0.214 278 G C -0.829 174.067 174.900 -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 -1.413 113.138 114.554 -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 -0.001 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 4.172 122.867 118.700 -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 0.843 39.297 38.487 -0.056 0.000 1.175 280 N HN 0.451 nan 8.380 nan 0.000 0.512 281 L N -1.106 120.173 121.223 0.094 0.000 2.922 281 L HA 0.037 4.372 4.340 -0.009 0.000 0.255 281 L C 0.225 177.170 176.870 0.126 0.000 1.165 281 L CA 0.641 55.534 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 -0.530 119.371 119.950 -0.082 0.000 2.714 282 F HA 0.264 4.786 4.527 -0.009 0.000 0.294 282 F C 1.886 177.639 175.800 -0.078 0.000 1.120 282 F CA -0.028 57.912 58.000 -0.100 0.000 1.398 282 F CB 0.151 39.048 39.000 -0.172 0.000 1.120 282 F HN 0.200 nan 8.300 nan 0.000 0.589 283 S N -0.892 114.857 115.700 0.082 0.000 2.661 283 S HA 0.670 5.135 4.470 -0.009 0.000 0.265 283 S C 0.341 174.943 174.600 0.004 0.000 1.225 283 S CA 0.360 58.573 58.200 0.021 0.000 0.986 283 S CB 0.664 63.864 63.200 0.001 0.000 1.008 283 S HN 0.545 nan 8.310 nan 0.000 0.565 284 G N 1.159 109.956 108.800 -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 -1.519 173.378 174.900 -0.005 0.000 1.335 284 G CA -0.027 45.071 45.100 -0.003 0.000 0.982 284 G HN 0.832 nan 8.290 nan 0.000 0.473 285 D N 0.171 120.574 120.400 0.005 0.000 2.529 285 D HA 0.500 5.134 4.640 -0.009 0.000 0.273 285 D C 0.146 176.466 176.300 0.032 0.000 1.197 285 D CA 0.327 54.335 54.000 0.012 0.000 1.070 285 D CB 1.553 42.363 40.800 0.016 0.000 1.134 285 D HN 1.548 nan 8.370 nan 0.000 0.590 286 K N -0.178 120.254 120.400 0.054 0.000 6.320 286 K HA -0.245 4.069 4.320 -0.009 0.000 0.744 286 K C -1.436 175.261 176.600 0.162 0.000 1.766 286 K CA -0.263 56.085 56.287 0.101 0.000 1.669 286 K CB -2.137 30.415 32.500 0.087 0.000 2.014 286 K HN 0.655 nan 8.250 nan 0.000 0.322 287 Y N 1.467 121.780 120.300 0.021 0.000 2.666 287 Y HA -0.189 4.356 4.550 -0.009 0.000 0.047 287 Y C 0.677 176.587 175.900 0.016 0.000 1.851 287 Y CA 2.137 60.256 58.100 0.032 0.000 1.295 287 Y CB -1.222 37.269 38.460 0.051 0.000 1.947 287 Y HN 1.884 nan 8.280 nan 0.000 0.279 288 A N 2.964 125.485 122.820 -0.499 0.000 2.783 288 A HA 0.148 4.463 4.320 -0.009 0.000 0.292 288 A C 2.486 179.927 177.584 -0.240 0.000 1.495 288 A CA 2.350 54.096 52.037 -0.485 0.000 0.787 288 A CB -1.889 16.571 19.000 -0.900 0.000 1.017 288 A HN 3.117 nan 8.150 nan 0.000 0.516 289 G N -2.252 106.470 108.800 -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 0.168 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 -1.989 119.208 121.223 -0.044 0.000 5.435 290 L HA 0.124 4.458 4.340 -0.009 0.000 0.289 290 L C 0.532 177.394 176.870 -0.013 0.000 1.068 290 L CA 1.772 56.596 54.840 -0.027 0.000 1.213 290 L CB -0.856 41.179 42.059 -0.040 0.000 1.970 290 L HN 2.884 nan 8.230 nan 0.000 0.824 291 S N -2.269 113.417 115.700 -0.023 0.000 2.608 291 S HA 0.416 4.880 4.470 -0.009 0.000 0.285 291 S C -0.002 174.606 174.600 0.013 0.000 1.108 291 S CA -0.070 58.128 58.200 -0.004 0.000 0.858 291 S CB 1.594 64.782 63.200 -0.019 0.000 1.077 291 S HN 0.765 nan 8.310 nan 0.000 0.450 292 E N 1.493 121.742 120.200 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 0.349 0.000 1.062 292 E CA 2.960 59.511 56.400 0.253 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 -0.639 119.227 119.800 0.110 0.000 2.045 293 Q HA -0.371 3.964 4.340 -0.009 0.000 0.215 293 Q C 2.179 178.122 176.000 -0.095 0.000 1.026 293 Q CA 2.214 58.002 55.803 -0.024 0.000 0.885 293 Q CB -0.960 27.691 28.738 -0.146 0.000 0.984 293 Q HN 0.480 nan 8.270 nan 0.000 0.414 294 A N 0.810 123.375 122.820 -0.424 0.000 1.881 294 A HA -0.254 4.060 4.320 -0.009 0.000 0.219 294 A C 2.286 179.739 177.584 -0.218 0.000 1.215 294 A CA 2.194 53.816 52.037 -0.693 0.000 0.648 294 A CB -1.044 17.685 19.000 -0.451 0.000 0.832 294 A HN 0.315 nan 8.150 nan 0.000 0.455 295 L N -1.694 119.446 121.223 -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 -0.260 0.000 1.077 295 L CA 2.339 57.038 54.840 -0.235 0.000 0.769 295 L CB -1.178 40.738 42.059 -0.239 0.000 0.890 295 L HN 0.565 nan 8.230 nan 0.000 0.435 296 Y N -2.920 117.365 120.300 -0.024 0.000 2.207 296 Y HA -0.306 4.239 4.550 -0.009 0.000 0.287 296 Y C 2.447 178.350 175.900 0.004 0.000 1.156 296 Y CA 1.532 59.637 58.100 0.007 0.000 1.182 296 Y CB -0.767 37.701 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 -0.291 4.254 4.550 -0.009 0.000 0.276 297 Y C 2.282 178.208 175.900 0.042 0.000 1.127 297 Y CA 1.861 59.994 58.100 0.055 0.000 1.104 297 Y CB -0.707 37.741 38.460 -0.019 0.000 0.983 297 Y HN -0.037 nan 8.280 nan 0.000 0.483 298 I N 0.389 121.064 120.570 0.176 0.000 2.285 298 I HA -0.389 3.776 4.170 -0.009 0.000 0.253 298 I C 2.537 178.664 176.117 0.018 0.000 1.104 298 I CA 1.725 63.066 61.300 0.068 0.000 1.372 298 I CB -1.213 36.711 38.000 -0.127 0.000 1.057 298 I HN 0.383 nan 8.210 nan 0.000 0.431 299 G N 0.261 109.033 108.800 -0.046 0.000 2.524 299 G HA2 -0.141 3.813 3.960 -0.009 0.000 0.215 299 G HA3 -0.141 3.813 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 0.818 45.875 45.100 -0.072 0.000 0.798 299 G HN 0.489 nan 8.290 nan 0.000 0.557 300 G N 0.646 109.415 108.800 -0.051 0.000 2.649 300 G HA2 -0.298 3.656 3.960 -0.009 0.000 0.220 300 G HA3 -0.298 3.656 3.960 -0.009 0.000 0.220 300 G C 1.827 176.710 174.900 -0.029 0.000 1.189 300 G CA 2.463 47.532 45.100 -0.051 0.000 0.777 300 G HN 0.452 nan 8.290 nan 0.000 0.602 301 V N 1.963 121.880 119.914 0.004 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 0.054 0.000 1.045 301 V CA 1.753 64.113 62.300 0.100 0.000 0.993 301 V CB -0.890 31.042 31.823 0.182 0.000 0.633 301 V HN 0.344 nan 8.190 nan 0.000 0.449 302 I N 0.193 120.797 120.570 0.056 0.000 2.182 302 I HA -0.377 3.787 4.170 -0.009 0.000 0.248 302 I C 2.540 178.594 176.117 -0.105 0.000 1.073 302 I CA 2.664 63.969 61.300 0.009 0.000 1.335 302 I CB -1.035 36.976 38.000 0.018 0.000 1.031 302 I HN 0.433 nan 8.210 nan 0.000 0.420 303 K N 0.998 121.268 120.400 -0.218 0.000 1.978 303 K HA -0.154 4.160 4.320 -0.009 0.000 0.214 303 K C 1.747 178.005 176.600 -0.570 0.000 1.049 303 K CA 1.561 57.580 56.287 -0.447 0.000 0.939 303 K CB -0.212 31.892 32.500 -0.660 0.000 0.721 303 K HN 0.462 nan 8.250 nan 0.000 0.441 304 H N -0.394 118.522 119.070 -0.258 0.000 2.568 304 H HA 0.327 4.878 4.556 -0.009 0.000 0.302 304 H C 1.266 176.505 175.328 -0.147 0.000 1.065 304 H CA 0.338 56.197 56.048 -0.314 0.000 1.140 304 H CB 0.215 29.485 29.762 -0.820 0.000 1.474 304 H HN 0.323 nan 8.280 nan 0.000 0.545 305 A N 2.170 124.974 122.820 -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 -0.003 0.000 1.215 305 A CA 1.921 53.972 52.037 0.024 0.000 0.648 305 A CB -0.304 18.677 19.000 -0.031 0.000 0.832 305 A HN 0.371 nan 8.150 nan 0.000 0.455 306 K N -0.673 119.713 120.400 -0.025 0.000 2.000 306 K HA -0.195 4.120 4.320 -0.009 0.000 0.218 306 K C 2.376 179.017 176.600 0.069 0.000 1.053 306 K CA 1.478 57.767 56.287 0.004 0.000 0.946 306 K CB -0.630 31.866 32.500 -0.006 0.000 0.723 306 K HN 0.475 nan 8.250 nan 0.000 0.446 307 A N 2.285 125.163 122.820 0.098 0.000 1.927 307 A HA -0.220 4.094 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 2.064 54.193 52.037 0.153 0.000 0.639 307 A CB -0.999 18.136 19.000 0.225 0.000 0.820 307 A HN 0.394 nan 8.150 nan 0.000 0.451 308 I N 0.404 121.095 120.570 0.202 0.000 2.099 308 I HA -0.297 3.867 4.170 -0.009 0.000 0.239 308 I C 1.951 178.210 176.117 0.236 0.000 1.066 308 I CA 2.123 63.570 61.300 0.246 0.000 1.324 308 I CB -1.567 36.627 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 1.517 177.168 175.510 0.234 0.000 1.094 309 N CA 1.344 54.515 53.050 0.202 0.000 0.921 309 N CB -0.608 37.893 38.487 0.023 0.000 0.959 309 N HN 0.479 nan 8.380 nan 0.000 0.448 310 A N 0.100 123.050 122.820 0.217 0.000 2.016 310 A HA 0.159 4.474 4.320 -0.009 0.000 0.217 310 A C 2.130 179.889 177.584 0.292 0.000 1.162 310 A CA 0.434 52.625 52.037 0.257 0.000 0.662 310 A CB -0.301 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 -1.641 119.678 121.223 0.160 0.000 2.221 311 L HA 0.138 4.472 4.340 -0.009 0.000 0.202 311 L C 1.853 178.770 176.870 0.079 0.000 1.074 311 L CA 1.151 56.002 54.840 0.019 0.000 0.795 311 L CB -0.110 41.886 42.059 -0.105 0.000 0.960 311 L HN 0.376 nan 8.230 nan 0.000 0.458 312 A N -0.241 122.658 122.820 0.131 0.000 2.965 312 A HA 0.323 4.638 4.320 -0.009 0.000 0.304 312 A C -0.326 177.340 177.584 0.137 0.000 1.214 312 A CA -0.119 51.987 52.037 0.114 0.000 0.977 312 A CB -0.279 18.800 19.000 0.132 0.000 1.127 312 A HN 0.401 nan 8.150 nan 0.000 0.572 313 N N 0.291 119.055 118.700 0.107 0.000 2.968 313 N HA 0.177 4.911 4.740 -0.009 0.000 0.192 313 N C -3.462 172.077 175.510 0.047 0.000 1.357 313 N CA -0.317 52.720 53.050 -0.022 0.000 1.069 313 N CB 1.240 39.605 38.487 -0.204 0.000 1.596 313 N HN 0.207 nan 8.380 nan 0.000 0.588 314 P HA 0.361 nan 4.420 nan 0.000 0.314 314 P C -0.480 176.888 177.300 0.113 0.000 1.306 314 P CA 0.155 63.350 63.100 0.157 0.000 0.782 314 P CB 0.227 32.026 31.700 0.164 0.000 1.337 315 T N -2.946 111.668 114.554 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 63.153 62.100 0.080 0.000 4.028 315 T CB -2.472 66.422 68.868 0.042 0.000 2.274 315 T HN 0.580 nan 8.240 nan 0.000 0.391 316 T N 3.570 118.217 114.554 0.157 0.000 2.575 316 T HA -0.448 3.896 4.350 -0.009 0.000 0.228 316 T C 1.711 176.524 174.700 0.189 0.000 1.332 316 T CA 2.772 64.979 62.100 0.180 0.000 1.074 316 T CB -1.139 67.772 68.868 0.072 0.000 0.806 316 T HN 0.997 nan 8.240 nan 0.000 0.475 317 N N -0.107 118.652 118.700 0.098 0.000 2.069 317 N HA -0.221 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 1.687 54.781 53.050 0.073 0.000 0.869 317 N CB -0.350 38.160 38.487 0.038 0.000 1.035 317 N HN 0.343 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 4.200 4.470 -0.009 0.000 0.242 318 S C 1.394 175.885 174.600 -0.182 0.000 1.079 318 S CA 1.808 59.944 58.200 -0.108 0.000 1.133 318 S CB -0.617 62.444 63.200 -0.233 0.000 1.005 318 S HN 0.552 nan 8.310 nan 0.000 0.443 319 Y N 1.059 121.396 120.300 0.062 0.000 2.583 319 Y HA 0.183 4.728 4.550 -0.010 0.000 0.293 319 Y C 2.117 178.047 175.900 0.050 0.000 1.157 319 Y CA 0.478 58.608 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 0.417 120.909 120.400 0.152 0.000 2.459 320 K HA -0.023 4.292 4.320 -0.009 0.000 0.193 320 K C 1.854 178.528 176.600 0.122 0.000 1.030 320 K CA 0.539 56.895 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 0.478 nan 8.250 nan 0.000 0.504 321 R N -0.071 120.498 120.500 0.114 0.000 2.167 321 R HA 0.095 4.430 4.340 -0.009 0.000 0.201 321 R C 1.172 177.546 176.300 0.122 0.000 1.024 321 R CA 0.191 56.365 56.100 0.123 0.000 1.053 321 R CB -0.331 30.034 30.300 0.109 0.000 0.987 321 R HN -0.056 nan 8.270 nan 0.000 0.493 322 L N 2.694 123.979 121.223 0.103 0.000 2.855 322 L HA 0.216 4.551 4.340 -0.009 0.000 0.245 322 L C -0.465 176.494 176.870 0.148 0.000 1.276 322 L CA -0.243 54.666 54.840 0.115 0.000 1.118 322 L CB 0.918 43.009 42.059 0.054 0.000 1.444 322 L HN 0.009 nan 8.230 nan 0.000 0.440 323 V N 0.898 120.896 119.914 0.139 0.000 2.546 323 V HA 0.228 4.342 4.120 -0.009 0.000 0.284 323 V C -1.775 174.396 176.094 0.129 0.000 1.050 323 V CA -1.660 60.715 62.300 0.125 0.000 0.981 323 V CB 1.331 33.228 31.823 0.123 0.000 0.990 323 V HN 0.159 nan 8.190 nan 0.000 0.474 324 P HA 0.076 nan 4.420 nan 0.000 0.256 324 P C 0.371 177.766 177.300 0.157 0.000 1.173 324 P CA 0.706 63.876 63.100 0.116 0.000 0.768 324 P CB 0.415 32.165 31.700 0.084 0.000 0.758 325 G N 2.153 111.083 108.800 0.217 0.000 3.157 325 G HA2 0.387 4.341 3.960 -0.009 0.000 0.206 325 G HA3 0.387 4.341 3.960 -0.009 0.000 0.206 325 G C -0.007 175.244 174.900 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 -4.305 116.043 120.300 0.079 0.000 3.153 326 Y HA 0.202 4.746 4.550 -0.010 0.000 0.359 326 Y C 1.404 177.357 175.900 0.088 0.000 0.935 326 Y CA 0.560 58.711 58.100 0.086 0.000 0.896 326 Y CB -0.241 38.267 38.460 0.080 0.000 1.311 326 Y HN 0.267 nan 8.280 nan 0.000 0.486 327 E N 2.764 122.628 120.200 -0.560 0.000 2.079 327 E HA 0.382 4.726 4.350 -0.009 0.000 0.191 327 E C 1.045 177.584 176.600 -0.101 0.000 0.961 327 E CA 0.969 57.041 56.400 -0.546 0.000 0.823 327 E CB -0.072 29.263 29.700 -0.608 0.000 0.789 327 E HN 0.439 nan 8.360 nan 0.000 0.459 328 A N 3.721 126.558 122.820 0.028 0.000 2.492 328 A HA 0.181 4.495 4.320 -0.009 0.000 0.254 328 A C -2.138 175.513 177.584 0.111 0.000 1.091 328 A CA -0.815 51.285 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 -0.021 nan 8.150 nan 0.000 0.498 329 P HA 0.229 nan 4.420 nan 0.000 0.245 329 P C 0.240 177.627 177.300 0.144 0.000 1.740 329 P CA -0.143 63.034 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 -0.373 119.606 119.914 0.109 0.000 3.432 330 V HA 0.285 4.400 4.120 -0.009 0.000 0.298 330 V C 0.760 176.883 176.094 0.049 0.000 1.464 330 V CA -0.002 62.340 62.300 0.070 0.000 1.046 330 V CB -0.205 31.665 31.823 0.077 0.000 0.887 330 V HN 0.137 nan 8.190 nan 0.000 0.441 331 M N 1.603 121.242 119.600 0.065 0.000 2.242 331 M HA 0.433 4.907 4.480 -0.009 0.000 0.344 331 M C -0.717 175.613 176.300 0.050 0.000 1.140 331 M CA -0.140 55.186 55.300 0.043 0.000 1.160 331 M CB 1.373 33.998 32.600 0.042 0.000 1.491 331 M HN 0.163 nan 8.290 nan 0.000 0.459 332 L N 2.850 124.088 121.223 0.025 0.000 2.417 332 L HA 0.563 4.897 4.340 -0.009 0.000 0.258 332 L C 0.118 177.004 176.870 0.026 0.000 1.088 332 L CA 0.080 54.948 54.840 0.047 0.000 0.975 332 L CB -0.038 42.034 42.059 0.023 0.000 1.341 332 L HN 0.843 nan 8.230 nan 0.000 0.431 333 A N 1.349 124.191 122.820 0.037 0.000 2.529 333 A HA 0.908 5.222 4.320 -0.009 0.000 0.296 333 A C -1.763 175.849 177.584 0.047 0.000 1.205 333 A CA -0.521 51.478 52.037 -0.063 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 -2.942 117.373 120.300 0.026 0.000 2.553 334 Y HA 0.853 5.397 4.550 -0.009 0.000 0.347 334 Y C 0.465 176.435 175.900 0.117 0.000 1.019 334 Y CA -0.193 57.954 58.100 0.079 0.000 1.032 334 Y CB 1.845 40.359 38.460 0.090 0.000 1.284 334 Y HN 0.635 nan 8.280 nan 0.000 0.466 335 S N 0.416 116.298 115.700 0.304 0.000 3.050 335 S HA 0.408 4.872 4.470 -0.009 0.000 0.261 335 S C 0.830 175.557 174.600 0.212 0.000 1.057 335 S CA 0.663 59.006 58.200 0.238 0.000 1.012 335 S CB -0.279 62.976 63.200 0.091 0.000 0.919 335 S HN 1.985 nan 8.310 nan 0.000 0.429 336 A N 1.247 124.141 122.820 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 1.867 53.932 52.037 0.047 0.000 1.128 336 A CB -2.077 16.925 19.000 0.003 0.000 1.160 336 A HN 0.974 nan 8.150 nan 0.000 0.900 337 R N -3.332 117.207 120.500 0.064 0.000 4.837 337 R HA 0.202 4.536 4.340 -0.009 0.000 0.225 337 R C 0.251 176.583 176.300 0.053 0.000 0.896 337 R CA -0.109 56.024 56.100 0.054 0.000 0.587 337 R CB -0.631 29.698 30.300 0.049 0.000 2.075 337 R HN 0.804 nan 8.270 nan 0.000 0.355 338 N N 2.372 121.098 118.700 0.044 0.000 2.828 338 N HA -0.213 4.522 4.740 -0.009 0.000 0.277 338 N C 0.153 175.687 175.510 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 0.785 121.310 120.500 0.042 0.000 3.564 339 R HA -0.069 4.265 4.340 -0.009 0.000 0.211 339 R C 1.115 177.444 176.300 0.048 0.000 0.862 339 R CA 1.298 57.424 56.100 0.043 0.000 1.169 339 R CB -1.029 29.291 30.300 0.033 0.000 0.784 339 R HN 0.398 nan 8.270 nan 0.000 0.444 340 S N -2.728 113.002 115.700 0.050 0.000 1.929 340 S HA -0.239 4.226 4.470 -0.009 0.000 0.234 340 S C 0.142 174.788 174.600 0.077 0.000 1.022 340 S CA 1.340 59.586 58.200 0.076 0.000 1.520 340 S CB -1.818 61.434 63.200 0.086 0.000 1.942 340 S HN 1.285 nan 8.310 nan 0.000 0.555 341 A N 1.859 124.718 122.820 0.065 0.000 2.410 341 A HA 0.586 4.900 4.320 -0.009 0.000 0.292 341 A C 1.169 178.811 177.584 0.096 0.000 1.232 341 A CA 0.807 52.884 52.037 0.066 0.000 0.893 341 A CB 0.124 19.154 19.000 0.050 0.000 1.131 341 A HN 1.362 nan 8.150 nan 0.000 0.530 342 S N 2.608 118.390 115.700 0.137 0.000 2.555 342 S HA 0.080 4.544 4.470 -0.009 0.000 0.230 342 S C 0.501 175.213 174.600 0.186 0.000 0.978 342 S CA 0.521 58.848 58.200 0.212 0.000 0.934 342 S CB -0.350 63.062 63.200 0.353 0.000 0.766 342 S HN 0.546 nan 8.310 nan 0.000 0.533 343 I N 1.702 122.369 120.570 0.161 0.000 2.439 343 I HA 0.452 4.616 4.170 -0.009 0.000 0.285 343 I C -0.265 175.940 176.117 0.146 0.000 1.021 343 I CA -0.447 60.948 61.300 0.160 0.000 1.091 343 I CB 1.811 39.949 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 -0.624 175.690 176.300 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 0.581 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 -2.476 173.602 176.117 -0.066 0.000 1.073 345 I CA -3.253 58.029 61.300 -0.030 0.000 1.216 345 I CB 0.256 38.246 38.000 -0.016 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 0.612 177.854 177.300 -0.098 0.000 1.223 346 P CA 0.019 63.063 63.100 -0.093 0.000 0.785 346 P CB 1.521 33.133 31.700 -0.147 0.000 0.923 347 V N 2.380 122.250 119.914 -0.073 0.000 4.170 347 V HA -0.096 4.018 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 1.781 64.034 62.300 -0.079 0.000 1.092 347 V CB 0.098 31.889 31.823 -0.053 0.000 1.173 347 V HN 0.567 nan 8.190 nan 0.000 0.466 348 V N -2.427 117.437 119.914 -0.082 0.000 4.732 348 V HA 0.773 4.887 4.120 -0.009 0.000 0.145 348 V C 1.033 177.084 176.094 -0.072 0.000 1.249 348 V CA 1.044 63.292 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 2.716 nan 8.190 nan 0.000 0.617 349 A N 0.798 123.580 122.820 -0.062 0.000 4.951 349 A HA -0.135 4.180 4.320 -0.009 0.000 0.255 349 A C 0.712 178.265 177.584 -0.052 0.000 2.318 349 A CA 0.836 52.843 52.037 -0.051 0.000 0.714 349 A CB -2.417 16.554 19.000 -0.048 0.000 1.005 349 A HN 2.163 nan 8.150 nan 0.000 0.316 350 S N 2.612 118.280 115.700 -0.052 0.000 2.555 350 S HA 0.385 4.849 4.470 -0.009 0.000 0.293 350 S C -0.891 173.672 174.600 -0.062 0.000 1.248 350 S CA -0.025 58.144 58.200 -0.052 0.000 1.096 350 S CB 0.591 63.759 63.200 -0.055 0.000 0.881 350 S HN 0.763 nan 8.310 nan 0.000 0.498 351 P HA -0.154 nan 4.420 nan 0.000 0.221 351 P C 1.202 178.465 177.300 -0.062 0.000 1.145 351 P CA 0.688 63.757 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 0.517 120.880 120.400 -0.062 0.000 2.144 352 K HA -0.123 4.191 4.320 -0.009 0.000 0.209 352 K C 1.177 177.713 176.600 -0.106 0.000 1.047 352 K CA 1.431 57.675 56.287 -0.071 0.000 0.927 352 K CB -0.576 31.887 32.500 -0.062 0.000 0.716 352 K HN 0.172 nan 8.250 nan 0.000 0.454 353 A N 1.429 124.176 122.820 -0.121 0.000 2.893 353 A HA 0.425 4.739 4.320 -0.009 0.000 0.333 353 A C -0.779 176.712 177.584 -0.155 0.000 1.152 353 A CA -0.667 51.267 52.037 -0.171 0.000 0.782 353 A CB 0.546 19.426 19.000 -0.200 0.000 1.108 353 A HN 0.054 nan 8.150 nan 0.000 0.469 354 R N 1.142 121.557 120.500 -0.141 0.000 2.514 354 R HA 0.825 5.160 4.340 -0.009 0.000 0.301 354 R C -0.235 175.977 176.300 -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 0.739 nan 8.270 nan 0.000 0.452 355 R N 3.046 123.443 120.500 -0.171 0.000 3.015 355 R HA 0.563 4.897 4.340 -0.009 0.000 0.258 355 R C -1.065 175.140 176.300 -0.158 0.000 1.172 355 R CA -0.863 55.098 56.100 -0.232 0.000 1.003 355 R CB 0.622 30.716 30.300 -0.343 0.000 1.326 355 R HN 0.330 nan 8.270 nan 0.000 0.449 356 I N 1.039 121.495 120.570 -0.191 0.000 2.447 356 I HA 0.315 4.480 4.170 -0.009 0.000 0.287 356 I C -0.918 175.140 176.117 -0.098 0.000 1.023 356 I CA -0.454 60.798 61.300 -0.080 0.000 1.083 356 I CB 1.780 39.805 38.000 0.043 0.000 1.245 356 I HN 0.686 nan 8.210 nan 0.000 0.434 357 E N 6.474 126.639 120.200 -0.059 0.000 2.114 357 E HA 0.388 4.733 4.350 -0.009 0.000 0.266 357 E C -1.148 175.472 176.600 0.033 0.000 0.896 357 E CA -0.486 55.968 56.400 0.090 0.000 0.750 357 E CB 1.774 31.552 29.700 0.131 0.000 1.121 357 E HN 0.405 nan 8.360 nan 0.000 0.413 358 V N 4.756 124.678 119.914 0.014 0.000 2.311 358 V HA 0.542 4.657 4.120 -0.009 0.000 0.275 358 V C -1.100 174.834 176.094 -0.268 0.000 1.022 358 V CA -0.661 61.573 62.300 -0.111 0.000 0.830 358 V CB 0.556 32.304 31.823 -0.125 0.000 1.012 358 V HN 0.566 nan 8.190 nan 0.000 0.452 359 R N 6.561 126.917 120.500 -0.240 0.000 2.255 359 R HA 0.770 5.105 4.340 -0.009 0.000 0.326 359 R C -0.103 176.199 176.300 0.003 0.000 0.986 359 R CA -0.109 55.852 56.100 -0.233 0.000 0.847 359 R CB 0.731 30.668 30.300 -0.605 0.000 1.111 359 R HN 0.918 nan 8.270 nan 0.000 0.452 360 F N -2.446 117.558 119.950 0.090 0.000 2.093 360 F HA 0.258 4.779 4.527 -0.010 0.000 0.443 360 F C -2.375 173.460 175.800 0.058 0.000 0.870 360 F CA -0.911 57.132 58.000 0.072 0.000 0.787 360 F CB -0.438 38.601 39.000 0.065 0.000 1.238 360 F HN 0.252 nan 8.300 nan 0.000 0.522 361 P HA 0.191 nan 4.420 nan 0.000 0.265 361 P C -1.236 176.134 177.300 0.116 0.000 1.187 361 P CA 0.766 63.948 63.100 0.135 0.000 0.766 361 P CB 0.642 32.336 31.700 -0.010 0.000 0.820 362 D N 1.864 122.314 120.400 0.084 0.000 2.619 362 D HA 0.291 4.925 4.640 -0.009 0.000 0.241 362 D C -2.150 174.186 176.300 0.061 0.000 1.087 362 D CA -2.449 51.600 54.000 0.083 0.000 0.851 362 D CB 0.618 41.469 40.800 0.085 0.000 1.474 362 D HN 0.075 nan 8.370 nan 0.000 0.478 363 P HA -0.258 nan 4.420 nan 0.000 0.223 363 P C 0.721 178.046 177.300 0.041 0.000 1.138 363 P CA 1.149 64.305 63.100 0.094 0.000 0.787 363 P CB -0.099 31.795 31.700 0.323 0.000 0.752 364 A N -1.684 121.170 122.820 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 0.191 52.255 52.037 0.045 0.000 0.870 364 A CB -0.267 18.781 19.000 0.079 0.000 0.927 364 A HN 0.271 nan 8.150 nan 0.000 0.497 365 A N 0.603 123.379 122.820 -0.072 0.000 2.330 365 A HA 0.580 4.894 4.320 -0.009 0.000 0.329 365 A C -0.564 176.909 177.584 -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 2.431 366 N HA 0.217 4.951 4.740 -0.009 0.000 0.265 366 N C -2.526 172.729 175.510 -0.425 0.000 1.184 366 N CA -1.866 51.052 53.050 -0.220 0.000 0.943 366 N CB 0.171 38.611 38.487 -0.078 0.000 1.080 366 N HN 0.184 nan 8.380 nan 0.000 0.477 367 P HA -0.225 nan 4.420 nan 0.000 0.218 367 P C 0.738 177.512 177.300 -0.877 0.000 1.150 367 P CA 1.489 63.888 63.100 -1.169 0.000 0.841 367 P CB -0.041 31.146 31.700 -0.855 0.000 0.784 368 Y N -0.695 119.422 120.300 -0.306 0.000 2.034 368 Y HA -0.228 4.316 4.550 -0.009 0.000 0.269 368 Y C 2.525 178.339 175.900 -0.143 0.000 1.125 368 Y CA 0.612 58.624 58.100 -0.147 0.000 1.097 368 Y CB -1.305 37.100 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 3.995 4.340 -0.009 0.000 0.215 369 L C 2.834 179.722 176.870 0.028 0.000 1.072 369 L CA 1.524 56.406 54.840 0.069 0.000 0.758 369 L CB -1.292 40.775 42.059 0.014 0.000 0.889 369 L HN 0.547 nan 8.230 nan 0.000 0.433 370 C N 0.619 119.839 119.300 -0.133 0.000 2.359 370 C HA -0.281 4.174 4.460 -0.009 0.000 0.277 370 C C 2.758 177.719 174.990 -0.049 0.000 1.192 370 C CA 1.211 60.137 59.018 -0.154 0.000 1.759 370 C CB -1.138 26.373 27.740 -0.382 0.000 2.038 370 C HN 0.432 nan 8.230 nan 0.000 0.448 371 F N 1.509 121.329 119.950 -0.216 0.000 2.043 371 F HA -0.179 4.342 4.527 -0.009 0.000 0.297 371 F C 2.748 178.488 175.800 -0.101 0.000 1.121 371 F CA 1.319 58.995 58.000 -0.539 0.000 1.199 371 F CB -1.009 37.434 39.000 -0.928 0.000 0.968 371 F HN 0.421 nan 8.300 nan 0.000 0.478 372 A N 0.723 123.654 122.820 0.186 0.000 1.859 372 A HA -0.329 3.985 4.320 -0.009 0.000 0.218 372 A C 2.366 180.126 177.584 0.294 0.000 1.242 372 A CA 2.649 54.815 52.037 0.215 0.000 0.661 372 A CB -1.587 17.486 19.000 0.122 0.000 0.842 372 A HN 0.401 nan 8.150 nan 0.000 0.455 373 A N -1.309 121.697 122.820 0.310 0.000 1.927 373 A HA -0.132 4.182 4.320 -0.009 0.000 0.220 373 A C 2.104 179.899 177.584 0.353 0.000 1.185 373 A CA 2.021 54.231 52.037 0.288 0.000 0.639 373 A CB -0.649 18.450 19.000 0.164 0.000 0.820 373 A HN 0.490 nan 8.150 nan 0.000 0.451 374 L N -0.424 121.016 121.223 0.361 0.000 1.956 374 L HA -0.190 4.145 4.340 -0.009 0.000 0.216 374 L C 2.508 179.638 176.870 0.432 0.000 1.073 374 L CA 2.008 57.109 54.840 0.435 0.000 0.762 374 L CB -1.295 41.111 42.059 0.578 0.000 0.889 374 L HN 0.511 nan 8.230 nan 0.000 0.433 375 L N -1.133 120.419 121.223 0.548 0.000 1.951 375 L HA -0.327 4.007 4.340 -0.009 0.000 0.222 375 L C 2.617 179.663 176.870 0.293 0.000 1.078 375 L CA 2.087 57.230 54.840 0.505 0.000 0.778 375 L CB -0.482 41.901 42.059 0.540 0.000 0.893 375 L HN 0.318 nan 8.230 nan 0.000 0.436 376 M N -0.461 119.298 119.600 0.266 0.000 2.146 376 M HA -0.298 4.176 4.480 -0.009 0.000 0.251 376 M C 2.248 178.706 176.300 0.264 0.000 1.083 376 M CA 2.302 57.708 55.300 0.176 0.000 1.076 376 M CB -1.568 31.108 32.600 0.127 0.000 1.332 376 M HN 0.541 nan 8.290 nan 0.000 0.400 377 A N -0.811 122.206 122.820 0.329 0.000 1.831 377 A HA 0.147 4.461 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 1.755 53.919 52.037 0.212 0.000 0.604 377 A CB -1.630 17.427 19.000 0.093 0.000 0.878 377 A HN 0.476 nan 8.150 nan 0.000 0.450 378 G N 0.665 109.294 108.800 -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 1.380 175.835 174.900 -0.741 0.000 1.124 378 G CA 2.394 46.762 45.100 -1.220 0.000 0.747 378 G HN 1.039 nan 8.290 nan 0.000 0.644 379 L N -0.231 120.875 121.223 -0.194 0.000 2.162 379 L HA 0.285 4.620 4.340 -0.009 0.000 0.205 379 L C 1.982 178.928 176.870 0.126 0.000 1.086 379 L CA 2.142 57.050 54.840 0.113 0.000 0.778 379 L CB -1.299 40.933 42.059 0.288 0.000 0.928 379 L HN 0.252 nan 8.230 nan 0.000 0.446 380 D N 0.248 120.734 120.400 0.145 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 1.579 55.682 54.000 0.172 0.000 0.878 380 D CB -0.256 40.676 40.800 0.220 0.000 0.920 380 D HN 0.459 nan 8.370 nan 0.000 0.479 381 G N 0.402 109.267 108.800 0.109 0.000 2.456 381 G HA2 -0.133 3.821 3.960 -0.009 0.000 0.213 381 G HA3 -0.133 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 0.415 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 0.826 121.523 120.570 0.211 0.000 2.147 382 I HA -0.183 3.982 4.170 -0.009 0.000 0.245 382 I C 2.404 178.549 176.117 0.045 0.000 1.059 382 I CA 1.482 62.897 61.300 0.192 0.000 1.320 382 I CB -0.433 37.685 38.000 0.198 0.000 1.021 382 I HN 0.148 nan 8.210 nan 0.000 0.415 383 K N 1.118 121.576 120.400 0.095 0.000 2.345 383 K HA -0.126 4.188 4.320 -0.009 0.000 0.247 383 K C 0.680 177.319 176.600 0.065 0.000 0.935 383 K CA 0.448 56.779 56.287 0.073 0.000 1.019 383 K CB -0.748 31.823 32.500 0.120 0.000 1.182 383 K HN 0.456 nan 8.250 nan 0.000 0.677 384 N N 2.334 121.090 118.700 0.094 0.000 2.381 384 N HA -0.097 4.638 4.740 -0.009 0.000 0.288 384 N C 0.235 175.837 175.510 0.154 0.000 1.346 384 N CA 0.375 53.483 53.050 0.097 0.000 0.970 384 N CB 0.012 38.551 38.487 0.088 0.000 1.351 384 N HN 0.450 nan 8.380 nan 0.000 0.488 385 K N 1.768 122.274 120.400 0.176 0.000 1.783 385 K HA -0.346 3.969 4.320 -0.009 0.000 0.115 385 K C 0.085 177.006 176.600 0.535 0.000 1.071 385 K CA 1.302 57.822 56.287 0.387 0.000 0.377 385 K CB -1.055 31.588 32.500 0.238 0.000 0.613 385 K HN 0.540 nan 8.250 nan 0.000 0.922 386 I N 0.947 121.668 120.570 0.252 0.000 8.150 386 I HA -0.183 3.981 4.170 -0.009 0.000 0.126 386 I C -0.875 175.212 176.117 -0.049 0.000 1.852 386 I CA 1.648 63.006 61.300 0.097 0.000 2.037 386 I CB -0.234 37.822 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 0.358 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 -1.298 54.588 56.048 -0.270 0.000 1.393 387 H CB 1.932 31.534 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 -0.360 0.000 1.107 388 P CA 2.598 65.488 63.100 -0.351 0.000 0.986 388 P CB 0.068 31.556 31.700 -0.354 0.000 0.774 389 G N -1.311 106.999 108.800 -0.817 0.000 2.464 389 G HA2 -0.131 3.823 3.960 -0.009 0.000 0.216 389 G HA3 -0.131 3.823 3.960 -0.009 0.000 0.216 389 G C -0.885 173.946 174.900 -0.114 0.000 1.186 389 G CA 0.011 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 2.453 122.563 120.200 -0.150 0.000 2.280 390 E HA 0.633 4.978 4.350 -0.009 0.000 0.264 390 E C -1.624 174.584 176.600 -0.654 0.000 1.064 390 E CA -1.142 55.098 56.400 -0.268 0.000 0.900 390 E CB 1.048 30.620 29.700 -0.212 0.000 1.123 390 E HN 0.482 nan 8.360 nan 0.000 0.418 391 P HA 0.051 nan 4.420 nan 0.000 0.277 391 P C 0.216 177.218 177.300 -0.497 0.000 1.271 391 P CA -0.424 62.036 63.100 -1.066 0.000 0.795 391 P CB 0.817 32.163 31.700 -0.590 0.000 1.101 392 M N 0.647 120.034 119.600 -0.356 0.000 2.214 392 M HA -0.078 4.396 4.480 -0.009 0.000 0.257 392 M C 0.452 176.677 176.300 -0.125 0.000 1.125 392 M CA 1.922 57.107 55.300 -0.192 0.000 1.099 392 M CB -2.090 30.436 32.600 -0.124 0.000 1.209 392 M HN 0.426 nan 8.290 nan 0.000 0.448 393 D N -0.602 119.757 120.400 -0.068 0.000 2.978 393 D HA -0.174 4.460 4.640 -0.009 0.000 0.205 393 D C -0.404 175.861 176.300 -0.058 0.000 1.093 393 D CA 0.997 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 0.422 120.774 120.400 -0.080 0.000 2.752 394 K HA 0.258 4.572 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 55.482 56.287 -0.118 0.000 1.033 394 K CB 0.956 33.381 32.500 -0.124 0.000 1.229 394 K HN 0.032 nan 8.250 nan 0.000 0.572 395 N N 2.663 121.309 118.700 -0.089 0.000 2.359 395 N HA -0.106 4.628 4.740 -0.009 0.000 0.261 395 N C 1.373 176.897 175.510 0.023 0.000 1.267 395 N CA 0.095 53.147 53.050 0.003 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 5.820 127.093 121.223 0.084 0.000 2.645 396 L HA -0.449 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 40.891 42.059 0.164 0.000 1.505 396 L HN 0.968 nan 8.230 nan 0.000 0.393 397 Y N 0.738 121.062 120.300 0.041 0.000 3.091 397 Y HA -0.290 4.254 4.550 -0.009 0.000 0.217 397 Y C -0.578 175.331 175.900 0.015 0.000 1.070 397 Y CA 0.396 58.514 58.100 0.029 0.000 1.389 397 Y CB -1.643 36.841 38.460 0.040 0.000 1.135 397 Y HN 0.434 nan 8.280 nan 0.000 0.684 398 D N 2.735 123.236 120.400 0.168 0.000 2.392 398 D HA 0.190 4.824 4.640 -0.009 0.000 0.228 398 D C 0.364 176.707 176.300 0.072 0.000 1.074 398 D CA -0.343 53.714 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 4.399 125.669 121.223 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 -0.839 41.239 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 -1.349 175.968 177.300 0.028 0.000 0.982 400 P CA 3.265 66.389 63.100 0.040 0.000 1.072 400 P CB -1.485 30.231 31.700 0.027 0.000 0.706 401 P HA -0.123 nan 4.420 nan 0.000 0.206 401 P C 0.699 178.005 177.300 0.011 0.000 1.085 401 P CA 0.791 63.897 63.100 0.010 0.000 0.746 401 P CB -0.498 31.206 31.700 0.007 0.000 0.586 402 E N -0.025 120.180 120.200 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 1.001 57.404 56.400 0.005 0.000 0.716 402 E CB -1.001 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 -4.552 115.647 120.200 -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 1.517 57.912 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 1.392 124.211 122.820 -0.001 0.000 1.978 404 A HA -0.243 4.072 4.320 -0.009 0.000 0.220 404 A C 2.169 179.758 177.584 0.009 0.000 1.170 404 A CA 2.479 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 -0.079 120.326 120.400 0.008 0.000 2.097 405 K HA -0.099 4.215 4.320 -0.009 0.000 0.205 405 K C 1.838 178.436 176.600 -0.003 0.000 1.050 405 K CA 1.447 57.737 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 0.432 nan 8.250 nan 0.000 0.442 406 E N 1.192 121.387 120.200 -0.007 0.000 2.072 406 E HA -0.139 4.205 4.350 -0.009 0.000 0.191 406 E C 0.550 177.140 176.600 -0.017 0.000 0.985 406 E CA 0.255 56.647 56.400 -0.013 0.000 0.801 406 E CB 0.003 29.694 29.700 -0.015 0.000 0.750 406 E HN 0.311 nan 8.360 nan 0.000 0.452 407 I N 3.164 123.724 120.570 -0.017 0.000 2.989 407 I HA -0.102 4.062 4.170 -0.009 0.000 0.311 407 I C -2.053 174.053 176.117 -0.019 0.000 1.221 407 I CA -0.990 60.298 61.300 -0.021 0.000 1.449 407 I CB 0.062 38.053 38.000 -0.015 0.000 1.325 407 I HN -0.042 nan 8.210 nan 0.000 0.557 408 P HA 0.051 nan 4.420 nan 0.000 0.263 408 P C -0.855 176.432 177.300 -0.021 0.000 1.195 408 P CA 0.137 63.220 63.100 -0.027 0.000 0.762 408 P CB 0.396 32.076 31.700 -0.034 0.000 0.799 409 Q N 1.552 121.337 119.800 -0.025 0.000 2.348 409 Q HA 0.237 4.571 4.340 -0.009 0.000 0.271 409 Q C 0.315 176.284 176.000 -0.052 0.000 1.067 409 Q CA -0.929 54.859 55.803 -0.024 0.000 0.839 409 Q CB 2.042 30.774 28.738 -0.010 0.000 1.354 409 Q HN 0.108 nan 8.270 nan 0.000 0.447 410 V N 1.794 121.669 119.914 -0.066 0.000 3.488 410 V HA -0.066 4.048 4.120 -0.009 0.000 0.286 410 V C 0.815 176.844 176.094 -0.108 0.000 1.206 410 V CA 1.561 63.763 62.300 -0.162 0.000 1.238 410 V CB -1.727 29.970 31.823 -0.211 0.000 1.004 410 V HN 0.940 nan 8.190 nan 0.000 0.445 411 A N -0.333 122.453 122.820 -0.055 0.000 2.816 411 A HA -0.174 4.140 4.320 -0.009 0.000 0.270 411 A C 1.205 178.795 177.584 0.009 0.000 1.413 411 A CA 0.648 52.669 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 -0.702 108.129 108.800 0.052 0.000 2.115 412 G HA2 0.475 4.430 3.960 -0.009 0.000 0.244 412 G HA3 0.475 4.430 3.960 -0.009 0.000 0.244 412 G C 0.457 175.242 174.900 -0.192 0.000 1.105 412 G CA 1.114 46.284 45.100 0.116 0.000 0.893 412 G HN 2.103 nan 8.290 nan 0.000 0.443 413 S N 1.419 116.648 115.700 -0.786 0.000 3.573 413 S HA -0.171 4.293 4.470 -0.009 0.000 0.853 413 S C 0.954 174.965 174.600 -0.981 0.000 0.417 413 S CA 0.030 57.650 58.200 -0.965 0.000 1.418 413 S CB -1.559 61.433 63.200 -0.347 0.000 0.841 413 S HN 1.053 nan 8.310 nan 0.000 1.109 414 L N 1.843 122.332 121.223 -1.223 0.000 2.199 414 L HA -0.405 3.929 4.340 -0.009 0.000 0.248 414 L C 2.577 179.316 176.870 -0.217 0.000 1.116 414 L CA 2.873 57.456 54.840 -0.428 0.000 0.843 414 L CB -0.507 41.529 42.059 -0.038 0.000 0.961 414 L HN 0.979 nan 8.230 nan 0.000 0.441 415 E N -0.411 119.698 120.200 -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 2.587 58.931 56.400 -0.093 0.000 0.964 415 E CB -0.427 29.222 29.700 -0.086 0.000 0.827 415 E HN 0.623 nan 8.360 nan 0.000 0.476 416 E N -0.314 119.808 120.200 -0.131 0.000 2.048 416 E HA -0.315 4.030 4.350 -0.009 0.000 0.202 416 E C 2.007 178.566 176.600 -0.067 0.000 1.021 416 E CA 1.805 58.142 56.400 -0.105 0.000 0.825 416 E CB -0.445 29.172 29.700 -0.139 0.000 0.756 416 E HN 0.430 nan 8.360 nan 0.000 0.454 417 A N 1.280 124.045 122.820 -0.091 0.000 1.883 417 A HA -0.204 4.111 4.320 -0.009 0.000 0.217 417 A C 2.325 179.941 177.584 0.053 0.000 1.186 417 A CA 1.509 53.554 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 -0.573 120.671 121.223 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 2.541 57.413 54.840 0.053 0.000 0.763 418 L CB -1.230 40.838 42.059 0.015 0.000 0.890 418 L HN 0.496 nan 8.230 nan 0.000 0.434 419 N N -0.241 118.469 118.700 0.017 0.000 2.005 419 N HA -0.218 4.517 4.740 -0.009 0.000 0.199 419 N C 1.828 177.357 175.510 0.032 0.000 1.054 419 N CA 1.996 55.056 53.050 0.016 0.000 0.864 419 N CB -0.480 38.004 38.487 -0.005 0.000 1.063 419 N HN 0.400 nan 8.380 nan 0.000 0.428 420 A N 1.176 124.015 122.820 0.033 0.000 1.887 420 A HA -0.305 4.009 4.320 -0.009 0.000 0.225 420 A C 2.219 179.850 177.584 0.078 0.000 1.464 420 A CA 2.298 54.366 52.037 0.052 0.000 0.717 420 A CB -1.460 17.573 19.000 0.056 0.000 0.848 420 A HN 0.439 nan 8.150 nan 0.000 0.477 421 L N -0.833 120.442 121.223 0.086 0.000 2.051 421 L HA -0.291 4.043 4.340 -0.009 0.000 0.214 421 L C 2.325 179.226 176.870 0.051 0.000 1.076 421 L CA 2.639 57.526 54.840 0.078 0.000 0.758 421 L CB -0.476 41.627 42.059 0.074 0.000 0.890 421 L HN 0.634 nan 8.230 nan 0.000 0.433 422 D N -0.663 119.767 120.400 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 40.933 40.800 0.031 0.000 0.941 422 D HN 0.252 nan 8.370 nan 0.000 0.456 423 L N 0.218 121.471 121.223 0.050 0.000 2.145 423 L HA 0.071 4.406 4.340 -0.009 0.000 0.201 423 L C 2.082 179.005 176.870 0.089 0.000 1.075 423 L CA 1.032 55.907 54.840 0.058 0.000 0.773 423 L CB -0.897 41.193 42.059 0.052 0.000 0.936 423 L HN -0.029 nan 8.230 nan 0.000 0.451 424 D N -0.295 120.184 120.400 0.132 0.000 2.221 424 D HA -0.170 4.464 4.640 -0.009 0.000 0.204 424 D C 1.740 178.154 176.300 0.190 0.000 0.982 424 D CA 0.288 54.432 54.000 0.241 0.000 0.857 424 D CB 0.201 41.217 40.800 0.359 0.000 0.934 424 D HN 0.022 nan 8.370 nan 0.000 0.475 425 R N 0.650 121.172 120.500 0.037 0.000 2.373 425 R HA -0.296 4.038 4.340 -0.009 0.000 0.175 425 R C 1.741 177.934 176.300 -0.178 0.000 0.903 425 R CA 1.738 57.787 56.100 -0.086 0.000 0.256 425 R CB -1.556 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 -0.218 119.962 120.200 -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 -0.109 0.000 1.008 426 E CA 2.178 58.574 56.400 -0.006 0.000 0.975 426 E CB -1.120 28.650 29.700 0.116 0.000 0.901 426 E HN 0.611 nan 8.360 nan 0.000 0.537 427 F N 0.087 119.958 119.950 -0.133 0.000 2.304 427 F HA -0.214 4.307 4.527 -0.010 0.000 0.301 427 F C 1.864 177.569 175.800 -0.159 0.000 1.052 427 F CA 0.816 58.705 58.000 -0.185 0.000 1.389 427 F CB -0.243 38.489 39.000 -0.446 0.000 1.081 427 F HN 0.026 nan 8.300 nan 0.000 0.538 428 L N 0.915 121.376 121.223 -1.270 0.000 2.062 428 L HA 0.039 4.373 4.340 -0.009 0.000 0.202 428 L C 2.574 179.301 176.870 -0.237 0.000 1.079 428 L CA 1.437 55.732 54.840 -0.908 0.000 0.755 428 L CB -1.597 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 -0.016 120.261 120.400 -0.205 0.000 2.242 429 K HA -0.146 4.168 4.320 -0.009 0.000 0.206 429 K C 0.681 177.256 176.600 -0.042 0.000 1.045 429 K CA 0.955 57.209 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 -0.087 0.000 2.438 430 A HA 0.421 4.736 4.320 -0.009 0.000 0.280 430 A C 0.990 178.512 177.584 -0.103 0.000 1.160 430 A CA 0.480 52.492 52.037 -0.042 0.000 0.821 430 A CB -0.220 18.773 19.000 -0.012 0.000 1.101 430 A HN 0.512 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 1.417 176.382 174.900 0.110 0.000 1.012 431 G CA 0.854 46.079 45.100 0.208 0.000 0.651 431 G HN 2.557 nan 8.290 nan 0.000 0.494 432 G N -1.389 107.415 108.800 0.006 0.000 2.278 432 G HA2 0.093 4.047 3.960 -0.009 0.000 0.210 432 G HA3 0.093 4.047 3.960 -0.009 0.000 0.210 432 G C 1.081 175.936 174.900 -0.075 0.000 1.000 432 G CA 1.151 46.248 45.100 -0.006 0.000 0.635 432 G HN 2.068 nan 8.290 nan 0.000 0.495 433 V N 1.659 121.495 119.914 -0.131 0.000 2.415 433 V HA 0.535 4.650 4.120 -0.009 0.000 0.252 433 V C -0.144 175.789 176.094 -0.268 0.000 1.043 433 V CA 0.739 62.867 62.300 -0.286 0.000 1.149 433 V CB -1.670 29.985 31.823 -0.280 0.000 1.143 433 V HN 1.085 nan 8.190 nan 0.000 0.478 434 F N 2.817 122.695 119.950 -0.121 0.000 2.164 434 F HA -0.092 4.429 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 0.296 58.219 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 2.738 117.370 114.554 0.131 0.000 2.874 435 T HA 0.244 4.588 4.350 -0.009 0.000 0.281 435 T C 1.010 175.766 174.700 0.093 0.000 0.994 435 T CA -0.499 61.651 62.100 0.084 0.000 1.015 435 T CB 1.349 70.255 68.868 0.063 0.000 1.028 435 T HN 0.450 nan 8.240 nan 0.000 0.523 436 D N 0.730 121.166 120.400 0.060 0.000 2.087 436 D HA -0.119 4.516 4.640 -0.009 0.000 0.192 436 D C 2.039 178.376 176.300 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 0.489 nan 8.370 nan 0.000 0.448 437 E N 0.914 121.153 120.200 0.065 0.000 2.081 437 E HA -0.322 4.023 4.350 -0.009 0.000 0.235 437 E C 2.043 178.697 176.600 0.089 0.000 1.043 437 E CA 1.383 57.825 56.400 0.069 0.000 0.924 437 E CB -1.052 28.691 29.700 0.073 0.000 0.821 437 E HN 0.233 nan 8.360 nan 0.000 0.517 438 A N 1.981 124.864 122.820 0.106 0.000 1.883 438 A HA -0.329 3.985 4.320 -0.009 0.000 0.232 438 A C 2.320 180.013 177.584 0.182 0.000 1.671 438 A CA 2.820 54.949 52.037 0.152 0.000 0.748 438 A CB -1.206 17.914 19.000 0.201 0.000 0.850 438 A HN 0.356 nan 8.150 nan 0.000 0.488 439 I N -0.315 120.345 120.570 0.150 0.000 2.068 439 I HA -0.301 3.864 4.170 -0.009 0.000 0.238 439 I C 2.188 178.379 176.117 0.124 0.000 1.046 439 I CA 2.436 63.779 61.300 0.072 0.000 1.306 439 I CB -1.687 36.304 38.000 -0.016 0.000 1.023 439 I HN 0.411 nan 8.210 nan 0.000 0.399 440 D N 0.998 121.450 120.400 0.087 0.000 2.157 440 D HA -0.191 4.443 4.640 -0.009 0.000 0.197 440 D C 2.177 178.523 176.300 0.078 0.000 0.995 440 D CA 1.900 55.942 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 0.336 nan 8.370 nan 0.000 0.452 441 A N 0.337 123.199 122.820 0.070 0.000 1.906 441 A HA -0.336 3.978 4.320 -0.009 0.000 0.222 441 A C 2.240 179.865 177.584 0.068 0.000 1.282 441 A CA 2.552 54.618 52.037 0.049 0.000 0.675 441 A CB -1.617 17.409 19.000 0.043 0.000 0.838 441 A HN 0.472 nan 8.150 nan 0.000 0.469 442 Y N 0.654 120.965 120.300 0.019 0.000 1.974 442 Y HA -0.336 4.209 4.550 -0.009 0.000 0.255 442 Y C 2.244 178.153 175.900 0.016 0.000 1.125 442 Y CA 2.194 60.309 58.100 0.026 0.000 1.085 442 Y CB -0.392 38.092 38.460 0.041 0.000 0.957 442 Y HN 0.341 nan 8.280 nan 0.000 0.484 443 I N 0.627 121.249 120.570 0.085 0.000 2.345 443 I HA -0.518 3.646 4.170 -0.009 0.000 0.228 443 I C 2.687 178.726 176.117 -0.130 0.000 0.960 443 I CA 2.137 63.417 61.300 -0.033 0.000 1.262 443 I CB -2.049 35.985 38.000 0.057 0.000 0.969 443 I HN 0.553 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 4.048 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 2.290 54.295 52.037 -0.055 0.000 0.667 444 A CB -0.972 18.013 19.000 -0.026 0.000 0.823 444 A HN 0.516 nan 8.150 nan 0.000 0.473 445 L N -1.807 119.330 121.223 -0.143 0.000 2.004 445 L HA -0.127 4.207 4.340 -0.009 0.000 0.205 445 L C 2.795 179.561 176.870 -0.173 0.000 1.089 445 L CA 1.063 55.810 54.840 -0.155 0.000 0.756 445 L CB -0.459 41.487 42.059 -0.188 0.000 0.900 445 L HN 0.264 nan 8.230 nan 0.000 0.440 446 R N 0.065 120.392 120.500 -0.289 0.000 2.153 446 R HA -0.244 4.090 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 1.214 57.182 56.100 -0.220 0.000 0.975 446 R CB -1.311 28.810 30.300 -0.298 0.000 0.871 446 R HN 0.219 nan 8.270 nan 0.000 0.450 447 R N 1.305 121.737 120.500 -0.114 0.000 2.132 447 R HA -0.131 4.204 4.340 -0.009 0.000 0.233 447 R C 2.110 178.379 176.300 -0.052 0.000 1.125 447 R CA 2.034 58.095 56.100 -0.066 0.000 0.914 447 R CB -0.756 29.513 30.300 -0.053 0.000 0.845 447 R HN 0.484 nan 8.270 nan 0.000 0.431 448 E N 0.175 120.345 120.200 -0.051 0.000 2.082 448 E HA -0.302 4.042 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 2.232 58.610 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 0.778 120.956 120.200 -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 1.639 58.024 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 1.504 177.793 176.300 -0.018 0.000 1.004 450 D CA 1.983 55.972 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 0.085 nan 8.370 nan 0.000 0.448 451 D N -0.738 119.650 120.400 -0.020 0.000 2.077 451 D HA -0.149 4.486 4.640 -0.009 0.000 0.197 451 D C 2.053 178.347 176.300 -0.011 0.000 0.983 451 D CA 1.216 55.206 54.000 -0.016 0.000 0.841 451 D CB -0.618 40.172 40.800 -0.017 0.000 0.992 451 D HN 0.157 nan 8.370 nan 0.000 0.450 452 R N 1.032 121.526 120.500 -0.010 0.000 2.159 452 R HA -0.201 4.134 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 1.703 57.800 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 1.052 120.961 119.914 -0.008 0.000 2.261 453 V HA -0.299 3.816 4.120 -0.009 0.000 0.246 453 V C 2.452 178.547 176.094 0.002 0.000 1.047 453 V CA 2.536 64.833 62.300 -0.004 0.000 1.015 453 V CB -0.632 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 0.183 120.682 120.500 -0.003 0.000 2.115 454 R HA 0.008 4.342 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 1.364 57.461 56.100 -0.004 0.000 0.980 454 R CB -0.925 29.366 30.300 -0.015 0.000 0.875 454 R HN 0.365 nan 8.270 nan 0.000 0.445 455 M N 1.111 120.710 119.600 -0.003 0.000 2.213 455 M HA -0.023 4.451 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 1.243 56.543 55.300 0.000 0.000 1.105 455 M CB -0.191 32.410 32.600 0.001 0.000 1.385 455 M HN 0.030 nan 8.290 nan 0.000 0.417 456 T N 3.195 117.756 114.554 0.012 0.000 2.752 456 T HA 0.220 4.564 4.350 -0.009 0.000 0.295 456 T C -2.213 172.504 174.700 0.029 0.000 0.923 456 T CA -1.125 60.988 62.100 0.023 0.000 1.112 456 T CB 0.156 69.034 68.868 0.017 0.000 0.884 456 T HN 0.101 nan 8.240 nan 0.000 0.525 457 P HA 0.111 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 0.457 32.139 31.700 -0.031 0.000 0.881 458 H N 3.950 122.985 119.070 -0.057 0.000 2.527 458 H HA 0.193 4.743 4.556 -0.009 0.000 0.321 458 H C -1.337 173.995 175.328 0.006 0.000 1.087 458 H CA -1.915 54.119 56.048 -0.023 0.000 1.337 458 H CB 1.112 30.843 29.762 -0.052 0.000 1.440 458 H HN 0.231 nan 8.280 nan 0.000 0.490 459 P HA -0.305 nan 4.420 nan 0.000 0.218 459 P C 1.605 179.137 177.300 0.386 0.000 1.165 459 P CA 1.226 64.541 63.100 0.358 0.000 0.922 459 P CB 0.112 31.905 31.700 0.155 0.000 0.794 460 V N -0.116 120.086 119.914 0.481 0.000 2.282 460 V HA -0.297 3.817 4.120 -0.009 0.000 0.249 460 V C 2.387 178.483 176.094 0.003 0.000 1.057 460 V CA 2.118 64.485 62.300 0.112 0.000 1.032 460 V CB -1.305 30.439 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 -0.072 0.000 2.169 461 E HA -0.286 4.058 4.350 -0.009 0.000 0.202 461 E C 1.979 178.488 176.600 -0.151 0.000 1.016 461 E CA 2.045 58.360 56.400 -0.143 0.000 0.817 461 E CB -0.303 29.268 29.700 -0.213 0.000 0.736 461 E HN 0.681 nan 8.360 nan 0.000 0.462 462 F N 0.960 120.963 119.950 0.087 0.000 2.134 462 F HA -0.175 4.348 4.527 -0.008 0.000 0.299 462 F C 2.519 178.327 175.800 0.014 0.000 1.097 462 F CA 0.808 58.863 58.000 0.092 0.000 1.264 462 F CB -0.094 38.929 39.000 0.038 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 2.315 178.866 176.600 -0.083 0.000 1.039 463 E CA 2.227 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 -2.009 119.085 121.223 -0.215 0.000 2.102 464 L HA -0.024 4.311 4.340 -0.009 0.000 0.202 464 L C 2.210 178.479 176.870 -1.002 0.000 1.076 464 L CA 1.338 55.825 54.840 -0.589 0.000 0.761 464 L CB -0.991 40.719 42.059 -0.581 0.000 0.921 464 L HN 0.023 nan 8.230 nan 0.000 0.444 465 Y N -0.857 119.466 120.300 0.038 0.000 2.523 465 Y HA -0.008 4.536 4.550 -0.009 0.000 0.279 465 Y C 2.445 178.408 175.900 0.104 0.000 1.139 465 Y CA -0.064 58.056 58.100 0.034 0.000 1.296 465 Y CB -0.771 37.666 38.460 -0.038 0.000 1.045 465 Y HN 0.146 nan 8.280 nan 0.000 0.538 466 Y N 0.588 120.949 120.300 0.102 0.000 2.026 466 Y HA -0.264 4.281 4.550 -0.008 0.000 0.253 466 Y C 1.821 177.794 175.900 0.123 0.000 1.098 466 Y CA 1.943 60.146 58.100 0.173 0.000 1.074 466 Y CB -0.564 38.028 38.460 0.219 0.000 0.971 466 Y HN -0.197 nan 8.280 nan 0.000 0.482 467 S N 1.017 116.921 115.700 0.341 0.000 4.027 467 S HA 0.172 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 -1.298 62.037 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