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_D DATA FIRST_RESID 1 DATA SEQUENCE SAEHVLTMLN EHEVKFVDLR FTDTKGKEQH VTIPAHQVNA EFFEEGKMFD DATA SEQUENCE GSSIGGWKGI NESDMVLMPD ASTAVIDPFF ADSTLIIRCD ILEPGTLQGY DATA SEQUENCE DRDPRSIAKR AEDYLRATGI ADTVLFGPEP EFFLFDDIRF GASISGSHVA DATA SEQUENCE IDDIEGAWNS STKYEGGNKG HRPGVKGGYF PVPPVDSAQD IRSEMCLVME DATA SEQUENCE QMGLVVEAHH HEVATAGQNE VATRFNTMTK KADEIQIYKY VVHNVAHRFG DATA SEQUENCE KTATFMPKPM FGDNGSGMHC HMSLAKNGTN LFSGDKYAGL SEQALYYIGG DATA SEQUENCE VIKHAKAINA LANPTTNSYK RLVPGYEAPV MLAYSARNRS ASIRIPVVAS DATA SEQUENCE PKARRIEVRF PDPAANPYLC FAALLMAGLD GIKNKIHPGE PMDKNLYDLP DATA SEQUENCE PEEAKEIPQV AGSLEEALNA LDLDREFLKA GGVFTDEAID AYIALRREED DATA SEQUENCE DRVRMTPHPV EFELYYSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.545 174.600 -0.092 0.000 1.055 1 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 2 A N 1.213 123.842 122.820 -0.319 0.000 1.872 2 A HA 0.096 4.411 4.320 -0.009 0.000 0.214 2 A C 1.802 179.144 177.584 -0.403 0.000 1.187 2 A CA 1.758 53.321 52.037 -0.790 0.000 0.614 2 A CB -1.245 17.114 19.000 -1.068 0.000 0.826 2 A HN 0.813 nan 8.150 nan 0.000 0.442 3 E N -0.214 119.856 120.200 -0.217 0.000 2.136 3 E HA -0.287 4.058 4.350 -0.009 0.000 0.202 3 E C 1.725 178.289 176.600 -0.061 0.000 1.019 3 E CA 1.986 58.327 56.400 -0.098 0.000 0.819 3 E CB -0.681 28.995 29.700 -0.039 0.000 0.739 3 E HN 0.856 nan 8.360 nan 0.000 0.458 4 H N 0.518 119.512 119.070 -0.127 0.000 2.269 4 H HA -0.047 4.503 4.556 -0.009 0.000 0.299 4 H C 2.222 177.512 175.328 -0.064 0.000 1.058 4 H CA 1.964 57.964 56.048 -0.081 0.000 1.246 4 H CB -0.612 29.109 29.762 -0.068 0.000 1.376 4 H HN -0.061 nan 8.280 nan 0.000 0.503 5 V N 0.953 120.776 119.914 -0.151 0.000 2.257 5 V HA -0.370 3.744 4.120 -0.009 0.000 0.257 5 V C 2.809 178.800 176.094 -0.171 0.000 1.077 5 V CA 2.004 64.220 62.300 -0.140 0.000 1.063 5 V CB -0.885 30.873 31.823 -0.108 0.000 0.664 5 V HN 0.433 nan 8.190 nan 0.000 0.450 6 L N 0.292 121.410 121.223 -0.176 0.000 1.997 6 L HA -0.293 4.041 4.340 -0.009 0.000 0.227 6 L C 2.830 179.632 176.870 -0.113 0.000 1.087 6 L CA 3.235 58.011 54.840 -0.107 0.000 0.797 6 L CB -1.918 40.069 42.059 -0.120 0.000 0.902 6 L HN 0.794 nan 8.230 nan 0.000 0.441 7 T N -2.386 112.060 114.554 -0.181 0.000 2.502 7 T HA -0.378 3.966 4.350 -0.009 0.000 0.258 7 T C 1.909 176.519 174.700 -0.150 0.000 1.146 7 T CA 2.203 64.207 62.100 -0.160 0.000 1.208 7 T CB -0.666 68.126 68.868 -0.126 0.000 0.864 7 T HN 0.283 nan 8.240 nan 0.000 0.402 8 M N 0.103 119.549 119.600 -0.257 0.000 2.191 8 M HA -0.217 4.257 4.480 -0.009 0.000 0.246 8 M C 2.088 178.435 176.300 0.078 0.000 1.085 8 M CA 2.032 57.288 55.300 -0.074 0.000 1.063 8 M CB -0.516 32.000 32.600 -0.140 0.000 1.336 8 M HN 0.351 nan 8.290 nan 0.000 0.398 9 L N 0.517 121.743 121.223 0.005 0.000 2.079 9 L HA -0.256 4.078 4.340 -0.009 0.000 0.210 9 L C 2.008 178.897 176.870 0.030 0.000 1.081 9 L CA 1.951 56.812 54.840 0.036 0.000 0.752 9 L CB -1.180 40.897 42.059 0.031 0.000 0.896 9 L HN 0.492 nan 8.230 nan 0.000 0.433 10 N N -1.564 117.132 118.700 -0.006 0.000 2.432 10 N HA -0.101 4.633 4.740 -0.009 0.000 0.174 10 N C 1.607 177.082 175.510 -0.058 0.000 1.037 10 N CA 0.206 53.242 53.050 -0.023 0.000 0.892 10 N CB 0.066 38.535 38.487 -0.029 0.000 1.049 10 N HN 0.140 nan 8.380 nan 0.000 0.442 11 E N 1.445 121.588 120.200 -0.094 0.000 2.136 11 E HA -0.190 4.155 4.350 -0.009 0.000 0.202 11 E C 1.175 177.543 176.600 -0.386 0.000 1.019 11 E CA 1.571 57.811 56.400 -0.266 0.000 0.819 11 E CB -0.215 29.304 29.700 -0.302 0.000 0.739 11 E HN 0.578 nan 8.360 nan 0.000 0.458 12 H N -2.459 116.594 119.070 -0.029 0.000 2.827 12 H HA 0.213 4.763 4.556 -0.009 0.000 0.269 12 H C 0.738 176.054 175.328 -0.020 0.000 1.031 12 H CA 0.623 56.659 56.048 -0.021 0.000 1.202 12 H CB 1.273 31.024 29.762 -0.018 0.000 1.511 12 H HN -0.028 nan 8.280 nan 0.000 0.517 13 E N -0.084 120.155 120.200 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 1.349 57.766 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 0.219 nan 8.360 nan 0.000 0.488 14 V N 0.921 120.852 119.914 0.029 0.000 3.855 14 V HA -0.002 4.113 4.120 -0.009 0.000 0.547 14 V C -1.022 175.029 176.094 -0.072 0.000 0.694 14 V CA 1.843 64.142 62.300 -0.002 0.000 2.115 14 V CB 0.147 31.986 31.823 0.026 0.000 2.500 14 V HN 0.899 nan 8.190 nan 0.000 0.522 15 K N 4.425 124.741 120.400 -0.141 0.000 2.578 15 K HA 0.719 5.033 4.320 -0.009 0.000 0.269 15 K C -0.527 175.927 176.600 -0.245 0.000 0.941 15 K CA -0.094 55.948 56.287 -0.408 0.000 0.847 15 K CB 0.751 32.744 32.500 -0.845 0.000 1.397 15 K HN 1.897 nan 8.250 nan 0.000 0.422 16 F N -1.166 118.790 119.950 0.008 0.000 2.183 16 F HA -0.199 4.323 4.527 -0.009 0.000 0.318 16 F C -0.514 175.313 175.800 0.046 0.000 1.287 16 F CA -0.504 57.523 58.000 0.044 0.000 0.912 16 F CB -0.493 38.626 39.000 0.198 0.000 4.135 16 F HN 0.458 nan 8.300 nan 0.000 0.138 17 V N 2.751 122.816 119.914 0.252 0.000 2.739 17 V HA 0.508 4.622 4.120 -0.009 0.000 0.293 17 V C -0.992 175.189 176.094 0.144 0.000 1.199 17 V CA 0.483 62.919 62.300 0.227 0.000 0.931 17 V CB 1.548 33.509 31.823 0.232 0.000 1.052 17 V HN 1.082 nan 8.190 nan 0.000 0.441 18 D N 5.377 125.650 120.400 -0.212 0.000 2.192 18 D HA -0.015 4.619 4.640 -0.009 0.000 0.054 18 D C 0.333 175.921 176.300 -1.186 0.000 1.440 18 D CA 0.352 53.569 54.000 -1.305 0.000 1.003 18 D CB -0.059 40.220 40.800 -0.869 0.000 2.941 18 D HN 1.395 nan 8.370 nan 0.000 0.201 19 L N 3.254 124.047 121.223 -0.718 0.000 3.819 19 L HA 0.020 4.354 4.340 -0.009 0.000 0.439 19 L C 0.156 176.814 176.870 -0.354 0.000 0.914 19 L CA 1.183 55.752 54.840 -0.452 0.000 0.756 19 L CB -0.908 40.941 42.059 -0.351 0.000 1.225 19 L HN 0.760 nan 8.230 nan 0.000 0.806 20 R N 3.393 123.811 120.500 -0.137 0.000 1.002 20 R HA -0.157 4.177 4.340 -0.009 0.000 0.430 20 R C -0.818 175.598 176.300 0.192 0.000 1.355 20 R CA 1.045 57.124 56.100 -0.034 0.000 1.047 20 R CB -1.324 28.845 30.300 -0.219 0.000 3.187 20 R HN 0.887 nan 8.270 nan 0.000 0.514 21 F N -0.672 119.275 119.950 -0.006 0.000 1.897 21 F HA 0.001 4.522 4.527 -0.009 0.000 0.235 21 F C 0.818 176.597 175.800 -0.036 0.000 1.286 21 F CA 0.028 58.014 58.000 -0.023 0.000 1.175 21 F CB 0.210 39.201 39.000 -0.015 0.000 2.109 21 F HN 0.542 nan 8.300 nan 0.000 0.103 22 T N 1.455 116.093 114.554 0.140 0.000 2.652 22 T HA 0.370 4.714 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 0.319 62.441 62.100 0.036 0.000 0.990 22 T CB 0.492 69.353 68.868 -0.011 0.000 1.098 22 T HN 0.459 nan 8.240 nan 0.000 0.520 23 D N -1.062 119.397 120.400 0.098 0.000 2.414 23 D HA 0.130 4.765 4.640 -0.009 0.000 0.187 23 D C -0.429 175.943 176.300 0.121 0.000 1.255 23 D CA -0.633 53.439 54.000 0.121 0.000 0.825 23 D CB -0.655 40.232 40.800 0.144 0.000 1.912 23 D HN 0.423 nan 8.370 nan 0.000 0.530 24 T N 1.567 116.180 114.554 0.098 0.000 2.636 24 T HA -0.039 4.305 4.350 -0.009 0.000 0.348 24 T C 1.555 176.319 174.700 0.107 0.000 1.076 24 T CA -0.346 61.808 62.100 0.090 0.000 1.064 24 T CB 0.644 69.555 68.868 0.071 0.000 0.995 24 T HN 0.317 nan 8.240 nan 0.000 0.547 25 K N 0.795 121.257 120.400 0.103 0.000 2.281 25 K HA -0.064 4.251 4.320 -0.009 0.000 0.203 25 K C 2.134 178.835 176.600 0.169 0.000 1.046 25 K CA 1.422 57.802 56.287 0.155 0.000 0.938 25 K CB -1.004 31.596 32.500 0.166 0.000 0.737 25 K HN 0.776 nan 8.250 nan 0.000 0.458 26 G N -0.154 108.714 108.800 0.113 0.000 2.664 26 G HA2 0.036 3.991 3.960 -0.009 0.000 0.216 26 G HA3 0.036 3.991 3.960 -0.009 0.000 0.216 26 G C 0.043 174.983 174.900 0.068 0.000 1.243 26 G CA 0.070 45.225 45.100 0.093 0.000 0.859 26 G HN 0.097 nan 8.290 nan 0.000 0.574 27 K N -0.457 119.979 120.400 0.061 0.000 2.774 27 K HA 0.130 4.444 4.320 -0.009 0.000 0.283 27 K C -1.245 175.391 176.600 0.060 0.000 1.050 27 K CA -0.719 55.595 56.287 0.045 0.000 0.872 27 K CB 1.890 34.409 32.500 0.031 0.000 1.434 27 K HN 0.325 nan 8.250 nan 0.000 0.372 28 E N 1.831 122.070 120.200 0.064 0.000 2.168 28 E HA -0.250 4.094 4.350 -0.009 0.000 0.366 28 E C -1.123 175.512 176.600 0.060 0.000 0.676 28 E CA 1.528 57.973 56.400 0.075 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 1.431 121.269 119.800 0.063 0.000 2.522 29 Q HA 0.401 4.736 4.340 -0.009 0.000 0.285 29 Q C -1.191 174.843 176.000 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 -2.439 116.624 119.070 -0.012 0.000 2.990 30 H HA 0.871 5.421 4.556 -0.010 0.000 0.343 30 H C -1.490 173.785 175.328 -0.088 0.000 1.270 30 H CA -0.886 55.084 56.048 -0.129 0.000 1.118 30 H CB 1.074 30.628 29.762 -0.347 0.000 1.861 30 H HN 0.303 nan 8.280 nan 0.000 0.544 31 V N 0.808 120.852 119.914 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 -0.654 61.785 62.300 0.231 0.000 0.974 31 V CB 2.405 34.375 31.823 0.246 0.000 1.040 31 V HN 1.068 nan 8.190 nan 0.000 0.428 32 T N 4.979 119.527 114.554 -0.009 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 0.030 0.000 0.991 32 T CA -0.376 61.675 62.100 -0.081 0.000 0.979 32 T CB 1.335 70.061 68.868 -0.236 0.000 0.943 32 T HN 0.286 nan 8.240 nan 0.000 0.444 33 I N 4.742 125.372 120.570 0.101 0.000 2.404 33 I HA 0.385 4.549 4.170 -0.009 0.000 0.293 33 I C -2.284 173.882 176.117 0.082 0.000 0.992 33 I CA -3.109 58.227 61.300 0.060 0.000 1.149 33 I CB 1.984 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 0.054 nan 4.420 nan 0.000 0.266 34 P C 0.546 177.665 177.300 -0.302 0.000 1.195 34 P CA -0.015 63.007 63.100 -0.130 0.000 0.768 34 P CB 0.621 32.078 31.700 -0.405 0.000 0.838 35 A N 3.842 126.487 122.820 -0.291 0.000 1.915 35 A HA -0.286 4.028 4.320 -0.009 0.000 0.220 35 A C 1.514 179.017 177.584 -0.134 0.000 1.198 35 A CA 2.316 54.244 52.037 -0.182 0.000 0.647 35 A CB -2.046 16.849 19.000 -0.174 0.000 0.825 35 A HN 0.809 nan 8.150 nan 0.000 0.456 36 H N -2.158 116.871 119.070 -0.068 0.000 4.542 36 H HA -0.050 4.501 4.556 -0.009 0.000 0.293 36 H C 1.447 176.717 175.328 -0.097 0.000 0.934 36 H CA 0.491 56.504 56.048 -0.060 0.000 0.795 36 H CB -0.471 29.263 29.762 -0.047 0.000 2.058 36 H HN 0.381 nan 8.280 nan 0.000 1.431 37 Q N -1.004 118.842 119.800 0.077 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 -0.309 0.000 0.873 37 Q CA 1.591 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 0.378 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 0.196 4.311 4.120 -0.009 0.000 0.295 38 V C 1.101 177.258 176.094 0.105 0.000 1.055 38 V CA 0.945 63.053 62.300 -0.320 0.000 1.050 38 V CB 1.058 32.847 31.823 -0.056 0.000 0.984 38 V HN 0.706 nan 8.190 nan 0.000 0.482 39 N N 2.677 121.628 118.700 0.418 0.000 3.361 39 N HA 0.233 4.967 4.740 -0.009 0.000 0.153 39 N C -0.326 175.431 175.510 0.411 0.000 1.094 39 N CA -0.094 53.165 53.050 0.348 0.000 2.730 39 N CB -0.380 38.215 38.487 0.179 0.000 1.175 39 N HN 1.292 nan 8.380 nan 0.000 0.776 40 A N 0.054 123.285 122.820 0.684 0.000 2.431 40 A HA 0.055 4.369 4.320 -0.009 0.000 0.685 40 A C 0.639 178.386 177.584 0.272 0.000 0.140 40 A CA 1.395 53.681 52.037 0.415 0.000 0.038 40 A CB -1.284 17.849 19.000 0.221 0.000 3.966 40 A HN 0.932 nan 8.150 nan 0.000 0.547 41 E N 0.254 120.575 120.200 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 2.171 58.651 56.400 0.133 0.000 2.817 41 E CB -1.765 28.034 29.700 0.165 0.000 1.438 41 E HN 1.585 nan 8.360 nan 0.000 0.656 42 F N 0.763 120.720 119.950 0.011 0.000 2.027 42 F HA -0.247 4.274 4.527 -0.009 0.000 0.297 42 F C 2.094 177.741 175.800 -0.255 0.000 1.129 42 F CA 2.469 60.395 58.000 -0.124 0.000 1.195 42 F CB -0.326 38.599 39.000 -0.124 0.000 0.960 42 F HN 0.190 nan 8.300 nan 0.000 0.485 43 F N 0.176 120.032 119.950 -0.157 0.000 2.269 43 F HA -0.146 4.375 4.527 -0.009 0.000 0.301 43 F C 2.254 177.948 175.800 -0.177 0.000 1.082 43 F CA 1.537 59.393 58.000 -0.240 0.000 1.360 43 F CB -0.304 38.663 39.000 -0.055 0.000 1.041 43 F HN 0.066 nan 8.300 nan 0.000 0.512 44 E N -0.250 119.962 120.200 0.020 0.000 2.340 44 E HA -0.020 4.324 4.350 -0.009 0.000 0.198 44 E C 1.382 177.961 176.600 -0.035 0.000 0.961 44 E CA 0.651 57.056 56.400 0.010 0.000 0.905 44 E CB 0.106 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 -1.753 118.415 120.200 -0.053 0.000 2.572 45 E HA 0.378 4.723 4.350 -0.009 0.000 0.220 45 E C 0.934 177.486 176.600 -0.080 0.000 0.945 45 E CA 0.117 56.490 56.400 -0.044 0.000 1.070 45 E CB 0.808 30.508 29.700 -0.000 0.000 1.090 45 E HN 0.116 nan 8.360 nan 0.000 0.506 46 G N 1.283 109.978 108.800 -0.175 0.000 2.642 46 G HA2 -0.207 3.748 3.960 -0.009 0.000 0.231 46 G HA3 -0.207 3.748 3.960 -0.009 0.000 0.231 46 G C -0.779 174.099 174.900 -0.036 0.000 1.338 46 G CA -0.238 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 -0.195 120.204 120.400 -0.002 0.000 2.482 47 K HA 0.722 5.037 4.320 -0.009 0.000 0.257 47 K C 0.095 176.753 176.600 0.096 0.000 0.969 47 K CA -0.605 55.746 56.287 0.106 0.000 0.842 47 K CB 1.896 34.505 32.500 0.181 0.000 1.359 47 K HN 1.112 nan 8.250 nan 0.000 0.441 48 M N 1.389 121.078 119.600 0.148 0.000 2.470 48 M HA 0.544 5.019 4.480 -0.009 0.000 0.285 48 M C -1.458 175.041 176.300 0.332 0.000 1.213 48 M CA -0.728 54.727 55.300 0.258 0.000 0.901 48 M CB 2.097 34.784 32.600 0.145 0.000 1.718 48 M HN 0.596 nan 8.290 nan 0.000 0.469 49 F N -0.066 119.892 119.950 0.014 0.000 3.043 49 F HA 0.922 5.443 4.527 -0.010 0.000 0.357 49 F C -1.090 174.718 175.800 0.013 0.000 1.302 49 F CA -0.852 57.161 58.000 0.023 0.000 1.069 49 F CB 0.937 39.960 39.000 0.039 0.000 1.539 49 F HN 0.738 nan 8.300 nan 0.000 0.505 50 D N -0.133 119.773 120.400 -0.824 0.000 2.781 50 D HA 0.398 5.033 4.640 -0.009 0.000 0.295 50 D C 0.492 176.390 176.300 -0.669 0.000 1.143 50 D CA -0.133 53.413 54.000 -0.757 0.000 1.076 50 D CB 0.694 41.329 40.800 -0.275 0.000 1.444 50 D HN 0.919 nan 8.370 nan 0.000 0.567 51 G N -0.159 108.475 108.800 -0.277 0.000 2.338 51 G HA2 0.127 4.081 3.960 -0.009 0.000 1.024 51 G HA3 0.127 4.081 3.960 -0.009 0.000 1.024 51 G C -0.287 174.575 174.900 -0.064 0.000 1.090 51 G CA 1.665 46.722 45.100 -0.073 0.000 1.646 51 G HN 1.396 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 0.650 175.247 174.600 -0.006 0.000 0.744 52 S CA 0.865 59.053 58.200 -0.021 0.000 1.466 52 S CB -1.413 61.794 63.200 0.011 0.000 1.035 52 S HN 2.147 nan 8.310 nan 0.000 0.730 53 S N -0.739 114.936 115.700 -0.041 0.000 1.505 53 S HA -0.070 4.395 4.470 -0.009 0.000 0.248 53 S C -0.277 174.280 174.600 -0.073 0.000 1.017 53 S CA 0.194 58.372 58.200 -0.036 0.000 1.104 53 S CB -1.004 62.200 63.200 0.007 0.000 1.310 53 S HN 2.050 nan 8.310 nan 0.000 0.531 54 I N -1.758 118.723 120.570 -0.148 0.000 2.715 54 I HA 0.671 4.835 4.170 -0.009 0.000 0.278 54 I C -0.561 175.215 176.117 -0.568 0.000 1.388 54 I CA 0.238 61.391 61.300 -0.246 0.000 1.129 54 I CB 0.781 38.664 38.000 -0.194 0.000 1.422 54 I HN 0.508 nan 8.210 nan 0.000 0.436 55 G N 2.959 111.387 108.800 -0.620 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 -1.259 173.437 174.900 -0.340 0.000 1.627 55 G CA -0.060 44.414 45.100 -1.043 0.000 0.893 55 G HN 1.145 nan 8.290 nan 0.000 0.648 56 G N 0.101 108.834 108.800 -0.111 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 -0.366 174.612 174.900 0.129 0.000 1.387 56 G CA 0.368 45.505 45.100 0.062 0.000 0.982 56 G HN 2.383 nan 8.290 nan 0.000 0.501 57 W N 2.717 124.071 121.300 0.090 0.000 3.078 57 W HA -0.209 4.446 4.660 -0.009 0.000 0.195 57 W C -0.188 176.373 176.519 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 2.326 122.955 120.400 0.382 0.000 2.174 58 K HA 0.203 4.518 4.320 -0.009 0.000 0.247 58 K C 1.378 177.719 176.600 -0.431 0.000 1.056 58 K CA 1.128 57.468 56.287 0.089 0.000 0.799 58 K CB -0.776 31.914 32.500 0.317 0.000 1.066 58 K HN 1.517 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 -0.184 3.771 3.960 -0.009 0.000 0.334 59 G HA3 -0.184 3.771 3.960 -0.009 0.000 0.334 59 G C -0.235 174.472 174.900 -0.321 0.000 0.208 59 G CA 0.287 45.294 45.100 -0.154 0.000 1.166 59 G HN 0.267 nan 8.290 nan 0.000 0.475 60 I N 2.659 122.963 120.570 -0.442 0.000 2.502 60 I HA 0.187 4.351 4.170 -0.009 0.000 0.276 60 I C 0.449 176.321 176.117 -0.408 0.000 1.057 60 I CA -1.551 59.393 61.300 -0.594 0.000 1.163 60 I CB 0.456 37.788 38.000 -1.112 0.000 1.288 60 I HN 0.434 nan 8.210 nan 0.000 0.479 61 N N 4.898 123.422 118.700 -0.294 0.000 2.467 61 N HA 0.338 5.073 4.740 -0.009 0.000 0.262 61 N C -0.622 174.732 175.510 -0.260 0.000 1.234 61 N CA -0.303 52.592 53.050 -0.258 0.000 0.952 61 N CB 1.082 39.484 38.487 -0.141 0.000 1.158 61 N HN 0.436 nan 8.380 nan 0.000 0.463 62 E N 0.182 120.216 120.200 -0.276 0.000 2.256 62 E HA 0.180 4.524 4.350 -0.009 0.000 0.268 62 E C -0.904 175.800 176.600 0.173 0.000 0.877 62 E CA -0.739 55.622 56.400 -0.065 0.000 0.757 62 E CB 1.613 31.290 29.700 -0.038 0.000 1.183 62 E HN 0.490 nan 8.360 nan 0.000 0.418 63 S N 1.888 117.645 115.700 0.095 0.000 2.573 63 S HA 0.114 4.578 4.470 -0.009 0.000 0.277 63 S C -0.165 174.498 174.600 0.105 0.000 1.346 63 S CA -0.526 57.721 58.200 0.078 0.000 1.034 63 S CB 0.625 63.829 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 0.014 0.000 2.446 64 D HA 0.175 4.810 4.640 -0.009 0.000 0.251 64 D C -0.352 175.821 176.300 -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 3.363 122.847 119.600 -0.193 0.000 3.698 65 M HA 0.004 4.478 4.480 -0.009 0.000 0.183 65 M C 0.054 176.138 176.300 -0.360 0.000 1.633 65 M CA 0.002 55.157 55.300 -0.242 0.000 1.740 65 M CB -0.721 31.781 32.600 -0.163 0.000 1.191 65 M HN 0.143 nan 8.290 nan 0.000 0.535 66 V N 3.299 122.880 119.914 -0.554 0.000 3.215 66 V HA -0.225 3.890 4.120 -0.009 0.000 0.260 66 V C 0.405 176.203 176.094 -0.493 0.000 0.981 66 V CA 0.652 62.492 62.300 -0.768 0.000 1.127 66 V CB -2.021 28.786 31.823 -1.694 0.000 0.736 66 V HN 0.682 nan 8.190 nan 0.000 0.436 67 L N 2.174 123.219 121.223 -0.296 0.000 2.311 67 L HA 0.797 5.132 4.340 -0.009 0.000 0.245 67 L C 0.584 177.422 176.870 -0.052 0.000 1.181 67 L CA -1.120 53.633 54.840 -0.144 0.000 1.167 67 L CB 0.754 42.729 42.059 -0.139 0.000 1.646 67 L HN 0.296 nan 8.230 nan 0.000 0.491 68 M N -0.398 119.187 119.600 -0.024 0.000 2.076 68 M HA -0.152 4.323 4.480 -0.009 0.000 0.189 68 M C -1.851 174.479 176.300 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 -0.038 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 0.613 63.836 63.100 0.205 0.000 0.831 69 P CB -0.067 31.872 31.700 0.397 0.000 1.688 70 D N -0.324 120.131 120.400 0.092 0.000 3.161 70 D HA 0.038 4.673 4.640 -0.009 0.000 0.287 70 D C 1.006 177.347 176.300 0.069 0.000 1.343 70 D CA 0.038 54.075 54.000 0.063 0.000 1.070 70 D CB -1.047 39.771 40.800 0.030 0.000 1.188 70 D HN -0.017 nan 8.370 nan 0.000 0.409 71 A N 1.111 123.966 122.820 0.059 0.000 3.092 71 A HA 0.396 4.710 4.320 -0.009 0.000 0.278 71 A C 0.144 177.775 177.584 0.079 0.000 1.956 71 A CA 0.092 52.164 52.037 0.058 0.000 1.501 71 A CB -1.233 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 -0.031 115.721 115.700 0.087 0.000 2.546 72 S HA 0.845 5.309 4.470 -0.009 0.000 0.272 72 S C -0.580 174.067 174.600 0.078 0.000 1.140 72 S CA 0.056 58.322 58.200 0.109 0.000 0.920 72 S CB 1.855 65.147 63.200 0.153 0.000 1.083 72 S HN 1.692 nan 8.310 nan 0.000 0.476 73 T N -1.021 113.565 114.554 0.054 0.000 2.770 73 T HA 0.677 5.022 4.350 -0.009 0.000 0.323 73 T C -1.257 173.422 174.700 -0.035 0.000 1.683 73 T CA -0.394 61.708 62.100 0.004 0.000 1.024 73 T CB 0.736 69.607 68.868 0.005 0.000 1.557 73 T HN 1.834 nan 8.240 nan 0.000 0.494 74 A N 2.024 124.784 122.820 -0.100 0.000 2.302 74 A HA 0.643 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 -0.538 51.420 52.037 -0.131 0.000 0.876 74 A CB 0.056 18.902 19.000 -0.258 0.000 1.133 74 A HN 1.037 nan 8.150 nan 0.000 0.533 75 V N 5.159 125.033 119.914 -0.066 0.000 2.479 75 V HA 0.051 4.166 4.120 -0.009 0.000 0.281 75 V C 0.546 176.628 176.094 -0.019 0.000 1.031 75 V CA -0.081 62.210 62.300 -0.015 0.000 1.038 75 V CB -0.294 31.523 31.823 -0.010 0.000 0.981 75 V HN 0.732 nan 8.190 nan 0.000 0.478 76 I N 4.418 124.999 120.570 0.018 0.000 3.233 76 I HA 0.284 4.448 4.170 -0.009 0.000 0.231 76 I C 1.176 177.296 176.117 0.005 0.000 1.255 76 I CA 0.033 61.325 61.300 -0.013 0.000 0.809 76 I CB -0.313 37.690 38.000 0.005 0.000 1.688 76 I HN 0.865 nan 8.210 nan 0.000 0.910 77 D N -2.262 118.132 120.400 -0.009 0.000 4.846 77 D HA -0.165 4.469 4.640 -0.009 0.000 0.139 77 D C -2.010 174.291 176.300 0.001 0.000 0.655 77 D CA 0.517 54.525 54.000 0.013 0.000 1.183 77 D CB -3.066 37.737 40.800 0.005 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 1.158 178.170 177.300 -0.480 0.000 1.155 78 P CA 0.679 63.778 63.100 -0.003 0.000 0.759 78 P CB -0.326 31.398 31.700 0.040 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 0.692 176.192 175.800 -0.500 0.000 1.155 79 F CA 0.867 58.622 58.000 -0.408 0.000 1.376 79 F CB -1.899 36.781 39.000 -0.534 0.000 0.876 79 F HN 0.061 nan 8.300 nan 0.000 0.536 80 F N 0.813 120.540 119.950 -0.372 0.000 2.399 80 F HA 0.670 5.192 4.527 -0.009 0.000 0.334 80 F C 0.859 176.314 175.800 -0.575 0.000 1.097 80 F CA -1.438 56.488 58.000 -0.122 0.000 1.076 80 F CB 0.415 39.817 39.000 0.669 0.000 1.162 80 F HN 0.409 nan 8.300 nan 0.000 0.495 81 A N 2.295 125.068 122.820 -0.079 0.000 2.583 81 A HA 0.366 4.681 4.320 -0.009 0.000 0.231 81 A C -0.470 177.071 177.584 -0.073 0.000 1.065 81 A CA 0.230 52.200 52.037 -0.111 0.000 0.760 81 A CB -0.275 18.713 19.000 -0.019 0.000 1.001 81 A HN 0.825 nan 8.150 nan 0.000 0.509 82 D N -0.478 119.882 120.400 -0.068 0.000 2.706 82 D HA 0.173 4.808 4.640 -0.009 0.000 0.229 82 D C -1.069 175.231 176.300 0.001 0.000 1.145 82 D CA -0.322 53.699 54.000 0.035 0.000 0.746 82 D CB 0.070 40.968 40.800 0.163 0.000 2.093 82 D HN 0.250 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 0.023 174.690 174.600 0.112 0.000 1.137 83 S CA -0.296 57.945 58.200 0.070 0.000 1.061 83 S CB -0.029 63.240 63.200 0.115 0.000 1.001 83 S HN 0.473 nan 8.310 nan 0.000 0.507 84 T N 5.435 120.020 114.554 0.051 0.000 2.799 84 T HA 0.365 4.710 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 -0.438 61.697 62.100 0.059 0.000 1.141 84 T CB -0.254 68.565 68.868 -0.081 0.000 0.891 84 T HN 0.467 nan 8.240 nan 0.000 0.533 85 L N 7.692 129.156 121.223 0.402 0.000 2.427 85 L HA 0.520 4.854 4.340 -0.009 0.000 0.264 85 L C -0.250 176.722 176.870 0.171 0.000 0.989 85 L CA -1.198 53.787 54.840 0.241 0.000 0.865 85 L CB 0.091 42.293 42.059 0.238 0.000 1.209 85 L HN 0.563 nan 8.230 nan 0.000 0.430 86 I N 2.859 123.509 120.570 0.132 0.000 3.591 86 I HA 0.096 4.261 4.170 -0.009 0.000 0.206 86 I C 0.418 176.424 176.117 -0.185 0.000 1.403 86 I CA 0.083 61.417 61.300 0.056 0.000 0.995 86 I CB -0.670 37.348 38.000 0.029 0.000 1.582 86 I HN 0.486 nan 8.210 nan 0.000 0.892 87 I N -0.218 120.245 120.570 -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 1.809 39.570 38.000 -0.398 0.000 1.282 87 I HN 0.618 nan 8.210 nan 0.000 0.432 88 R N 3.409 123.812 120.500 -0.162 0.000 2.296 88 R HA 0.411 4.746 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 0.015 56.035 56.100 -0.134 0.000 1.020 88 R CB 0.161 30.390 30.300 -0.118 0.000 1.110 88 R HN 0.903 nan 8.270 nan 0.000 0.499 89 C N 1.548 120.780 119.300 -0.113 0.000 0.170 89 C HA -0.264 4.190 4.460 -0.009 0.000 0.017 89 C C 1.016 175.979 174.990 -0.046 0.000 0.171 89 C CA 0.984 59.965 59.018 -0.062 0.000 0.499 89 C CB -0.277 27.436 27.740 -0.044 0.000 3.212 89 C HN 0.835 nan 8.230 nan 0.000 1.118 90 D N 0.460 120.875 120.400 0.025 0.000 2.424 90 D HA 0.369 5.004 4.640 -0.009 0.000 0.220 90 D C 0.661 176.977 176.300 0.026 0.000 1.150 90 D CA 0.241 54.295 54.000 0.090 0.000 0.831 90 D CB 0.049 40.998 40.800 0.248 0.000 0.981 90 D HN 0.489 nan 8.370 nan 0.000 0.500 91 I N 0.741 121.299 120.570 -0.020 0.000 6.622 91 I HA -0.399 3.766 4.170 -0.009 0.000 0.100 91 I C 0.992 177.102 176.117 -0.012 0.000 1.323 91 I CA 0.793 62.073 61.300 -0.033 0.000 2.062 91 I CB -0.527 37.446 38.000 -0.045 0.000 2.540 91 I HN 0.175 nan 8.210 nan 0.000 0.254 92 L N -1.315 119.896 121.223 -0.021 0.000 2.546 92 L HA 0.433 4.768 4.340 -0.009 0.000 0.182 92 L C 1.136 177.980 176.870 -0.043 0.000 1.167 92 L CA 1.436 56.259 54.840 -0.028 0.000 0.845 92 L CB -0.066 41.972 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 0.169 4.513 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 0.771 57.142 56.400 -0.049 0.000 1.144 93 E CB -0.755 28.899 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 1.367 178.655 177.300 -0.020 0.000 1.154 94 P CA 1.922 65.009 63.100 -0.022 0.000 0.841 94 P CB -0.080 31.609 31.700 -0.019 0.000 0.790 95 G N 0.677 109.463 108.800 -0.023 0.000 2.491 95 G HA2 -0.223 3.732 3.960 -0.009 0.000 0.218 95 G HA3 -0.223 3.732 3.960 -0.009 0.000 0.218 95 G C 0.395 175.283 174.900 -0.021 0.000 1.180 95 G CA 2.565 47.654 45.100 -0.019 0.000 0.774 95 G HN 0.595 nan 8.290 nan 0.000 0.562 96 T N -2.555 111.984 114.554 -0.026 0.000 3.386 96 T HA 0.023 4.368 4.350 -0.009 0.000 0.422 96 T C 0.051 174.733 174.700 -0.030 0.000 0.767 96 T CA 1.004 63.087 62.100 -0.028 0.000 2.225 96 T CB -2.013 66.838 68.868 -0.029 0.000 1.714 96 T HN 1.166 nan 8.240 nan 0.000 0.727 97 L N -1.148 120.058 121.223 -0.030 0.000 3.429 97 L HA 0.525 4.860 4.340 -0.009 0.000 0.222 97 L C 0.692 177.543 176.870 -0.032 0.000 1.740 97 L CA -0.616 54.204 54.840 -0.033 0.000 1.801 97 L CB -0.311 41.731 42.059 -0.028 0.000 1.764 97 L HN 0.523 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 4.595 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 -0.032 28.688 28.738 -0.030 0.000 1.375 98 Q HN 0.561 nan 8.270 nan 0.000 0.452 99 G N 3.943 112.751 108.800 0.014 0.000 2.341 99 G HA2 -0.218 3.736 3.960 -0.009 0.000 0.231 99 G HA3 -0.218 3.736 3.960 -0.009 0.000 0.231 99 G C -0.360 174.609 174.900 0.115 0.000 1.206 99 G CA -0.080 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 1.038 121.313 120.300 -0.042 0.000 2.650 100 Y HA 0.203 4.748 4.550 -0.009 0.000 0.331 100 Y C 0.534 176.417 175.900 -0.029 0.000 1.165 100 Y CA -0.183 57.882 58.100 -0.059 0.000 1.473 100 Y CB 0.502 38.901 38.460 -0.103 0.000 1.224 100 Y HN 0.616 nan 8.280 nan 0.000 0.533 101 D N 3.489 123.925 120.400 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 1.454 55.453 54.000 -0.001 0.000 0.757 101 D CB -0.787 39.948 40.800 -0.109 0.000 1.091 101 D HN 1.001 nan 8.370 nan 0.000 0.429 102 R N -2.391 118.130 120.500 0.035 0.000 4.791 102 R HA 0.315 4.649 4.340 -0.009 0.000 0.211 102 R C -1.009 175.282 176.300 -0.015 0.000 0.887 102 R CA -0.280 55.831 56.100 0.017 0.000 0.581 102 R CB 0.361 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 -2.038 174.181 176.300 -0.136 0.000 1.021 103 D CA 0.338 54.301 54.000 -0.061 0.000 0.814 103 D CB -0.584 40.177 40.800 -0.065 0.000 0.986 103 D HN 0.232 nan 8.370 nan 0.000 0.438 104 P HA -0.252 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 2.745 65.784 63.100 -0.102 0.000 0.895 104 P CB -0.043 31.717 31.700 0.100 0.000 0.792 105 R N -1.246 118.896 120.500 -0.598 0.000 2.120 105 R HA -0.040 4.294 4.340 -0.009 0.000 0.234 105 R C 2.116 178.144 176.300 -0.452 0.000 1.123 105 R CA 2.017 57.562 56.100 -0.925 0.000 0.975 105 R CB -1.318 28.450 30.300 -0.887 0.000 0.866 105 R HN -0.008 nan 8.270 nan 0.000 0.446 106 S N 0.876 116.402 115.700 -0.291 0.000 2.349 106 S HA -0.068 4.396 4.470 -0.009 0.000 0.216 106 S C 1.866 176.339 174.600 -0.213 0.000 1.033 106 S CA 1.600 59.679 58.200 -0.201 0.000 1.021 106 S CB -0.315 62.797 63.200 -0.146 0.000 0.968 106 S HN 0.346 nan 8.310 nan 0.000 0.426 107 I N 2.157 122.573 120.570 -0.256 0.000 2.147 107 I HA -0.378 3.786 4.170 -0.009 0.000 0.245 107 I C 2.522 178.484 176.117 -0.259 0.000 1.059 107 I CA 1.327 62.415 61.300 -0.352 0.000 1.320 107 I CB -0.765 36.902 38.000 -0.555 0.000 1.021 107 I HN 0.311 nan 8.210 nan 0.000 0.415 108 A N 1.430 124.128 122.820 -0.203 0.000 1.873 108 A HA -0.374 3.941 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 3.068 55.057 52.037 -0.079 0.000 0.671 108 A CB -0.930 18.009 19.000 -0.101 0.000 0.842 108 A HN 0.543 nan 8.150 nan 0.000 0.460 109 K N -0.752 119.610 120.400 -0.063 0.000 1.978 109 K HA -0.177 4.137 4.320 -0.009 0.000 0.214 109 K C 2.138 178.736 176.600 -0.002 0.000 1.049 109 K CA 1.317 57.592 56.287 -0.019 0.000 0.939 109 K CB -0.461 32.014 32.500 -0.042 0.000 0.721 109 K HN 0.411 nan 8.250 nan 0.000 0.441 110 R N 1.156 121.629 120.500 -0.046 0.000 2.227 110 R HA -0.301 4.033 4.340 -0.009 0.000 0.246 110 R C 2.536 178.866 176.300 0.050 0.000 1.119 110 R CA 1.954 58.045 56.100 -0.014 0.000 0.930 110 R CB -1.493 28.751 30.300 -0.094 0.000 0.912 110 R HN 0.404 nan 8.270 nan 0.000 0.435 111 A N 1.116 123.917 122.820 -0.033 0.000 1.877 111 A HA -0.332 3.983 4.320 -0.009 0.000 0.218 111 A C 2.117 179.803 177.584 0.170 0.000 1.301 111 A CA 2.177 54.218 52.037 0.008 0.000 0.699 111 A CB -1.093 17.915 19.000 0.013 0.000 0.844 111 A HN 0.567 nan 8.150 nan 0.000 0.464 112 E N -0.582 119.702 120.200 0.141 0.000 2.103 112 E HA -0.366 3.979 4.350 -0.009 0.000 0.229 112 E C 1.760 178.458 176.600 0.164 0.000 1.061 112 E CA 2.145 58.641 56.400 0.159 0.000 0.916 112 E CB -0.315 29.454 29.700 0.116 0.000 0.806 112 E HN 0.810 nan 8.360 nan 0.000 0.489 113 D N -0.539 119.934 120.400 0.122 0.000 2.178 113 D HA -0.230 4.404 4.640 -0.009 0.000 0.201 113 D C 1.973 178.347 176.300 0.122 0.000 0.980 113 D CA 1.398 55.456 54.000 0.096 0.000 0.842 113 D CB -0.694 40.139 40.800 0.056 0.000 0.948 113 D HN 0.448 nan 8.370 nan 0.000 0.472 114 Y N 1.161 121.478 120.300 0.028 0.000 2.145 114 Y HA -0.123 4.422 4.550 -0.009 0.000 0.286 114 Y C 2.279 178.210 175.900 0.052 0.000 1.145 114 Y CA 1.445 59.565 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 0.963 122.455 121.223 0.448 0.000 2.010 115 L HA -0.374 3.960 4.340 -0.009 0.000 0.219 115 L C 2.429 179.321 176.870 0.036 0.000 1.077 115 L CA 2.646 57.671 54.840 0.308 0.000 0.773 115 L CB -0.569 41.654 42.059 0.273 0.000 0.892 115 L HN 0.378 nan 8.230 nan 0.000 0.436 116 R N -0.045 120.482 120.500 0.045 0.000 2.117 116 R HA -0.163 4.172 4.340 -0.009 0.000 0.243 116 R C 1.992 178.257 176.300 -0.057 0.000 1.143 116 R CA 1.421 57.524 56.100 0.005 0.000 0.968 116 R CB -0.556 29.758 30.300 0.023 0.000 0.863 116 R HN 0.535 nan 8.270 nan 0.000 0.444 117 A N 0.645 123.384 122.820 -0.134 0.000 2.252 117 A HA -0.046 4.268 4.320 -0.009 0.000 0.207 117 A C 1.954 179.407 177.584 -0.218 0.000 1.194 117 A CA 1.178 53.113 52.037 -0.169 0.000 0.809 117 A CB -0.446 18.446 19.000 -0.180 0.000 0.814 117 A HN 0.488 nan 8.150 nan 0.000 0.482 118 T N -5.068 109.355 114.554 -0.218 0.000 2.980 118 T HA 0.405 4.750 4.350 -0.009 0.000 0.239 118 T C 1.565 176.224 174.700 -0.069 0.000 1.011 118 T CA 1.496 63.498 62.100 -0.163 0.000 1.171 118 T CB -0.089 68.706 68.868 -0.121 0.000 0.873 118 T HN 1.457 nan 8.240 nan 0.000 0.431 119 G N 0.943 109.721 108.800 -0.037 0.000 2.255 119 G HA2 -0.176 3.779 3.960 -0.009 0.000 0.196 119 G HA3 -0.176 3.779 3.960 -0.009 0.000 0.196 119 G C 1.022 175.930 174.900 0.013 0.000 0.998 119 G CA 0.157 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 1.039 121.626 120.570 0.029 0.000 2.462 120 I HA 0.117 4.281 4.170 -0.009 0.000 0.259 120 I C 1.464 177.627 176.117 0.076 0.000 1.156 120 I CA 1.810 63.147 61.300 0.061 0.000 1.417 120 I CB -0.710 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 -0.412 122.449 122.820 0.070 0.000 2.343 121 A HA 0.211 4.526 4.320 -0.009 0.000 0.296 121 A C -0.028 177.588 177.584 0.053 0.000 1.020 121 A CA -0.372 51.704 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 -0.705 119.721 120.400 0.044 0.000 2.379 122 D HA 0.271 4.906 4.640 -0.009 0.000 0.218 122 D C -0.024 176.302 176.300 0.042 0.000 1.006 122 D CA 1.747 55.769 54.000 0.037 0.000 0.893 122 D CB 0.884 41.698 40.800 0.023 0.000 1.019 122 D HN 0.524 nan 8.370 nan 0.000 0.503 123 T N -0.202 114.375 114.554 0.038 0.000 2.993 123 T HA 0.363 4.708 4.350 -0.009 0.000 0.312 123 T C -1.701 173.006 174.700 0.012 0.000 1.115 123 T CA -0.451 61.670 62.100 0.035 0.000 1.027 123 T CB 1.897 70.783 68.868 0.029 0.000 1.116 123 T HN -0.267 nan 8.240 nan 0.000 0.464 124 V N 6.684 126.613 119.914 0.026 0.000 2.398 124 V HA 0.627 4.742 4.120 -0.009 0.000 0.286 124 V C -0.796 175.262 176.094 -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 32.794 31.823 0.039 0.000 0.982 124 V HN 0.728 nan 8.190 nan 0.000 0.443 125 L N 6.812 127.915 121.223 -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 54.535 54.840 -0.104 0.000 0.807 125 L CB 1.595 43.628 42.059 -0.043 0.000 1.226 125 L HN 0.574 nan 8.230 nan 0.000 0.433 126 F N 0.047 119.907 119.950 -0.150 0.000 2.547 126 F HA 0.591 5.113 4.527 -0.009 0.000 0.316 126 F C 0.433 176.122 175.800 -0.186 0.000 1.121 126 F CA -0.540 57.278 58.000 -0.303 0.000 0.911 126 F CB 2.435 40.995 39.000 -0.732 0.000 1.179 126 F HN 0.420 nan 8.300 nan 0.000 0.443 127 G N 4.547 113.398 108.800 0.086 0.000 3.171 127 G HA2 0.529 4.483 3.960 -0.009 0.000 0.305 127 G HA3 0.529 4.483 3.960 -0.009 0.000 0.305 127 G C -3.312 171.596 174.900 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 -0.554 176.706 177.300 -0.066 0.000 1.249 128 P CA -0.421 62.709 63.100 0.050 0.000 0.810 128 P CB 1.675 33.494 31.700 0.198 0.000 1.008 129 E N 2.433 122.585 120.200 -0.081 0.000 2.489 129 E HA 0.310 4.655 4.350 -0.009 0.000 0.232 129 E C -2.495 174.036 176.600 -0.114 0.000 0.990 129 E CA -2.032 54.290 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 -0.548 176.811 177.300 0.099 0.000 1.319 130 P CA -0.321 62.747 63.100 -0.053 0.000 0.810 130 P CB 1.300 32.863 31.700 -0.228 0.000 0.947 131 E N 3.168 123.440 120.200 0.121 0.000 2.232 131 E HA 0.693 5.038 4.350 -0.009 0.000 0.265 131 E C -0.316 176.333 176.600 0.080 0.000 1.001 131 E CA -0.665 55.717 56.400 -0.030 0.000 0.870 131 E CB 1.309 30.921 29.700 -0.146 0.000 1.175 131 E HN 0.484 nan 8.360 nan 0.000 0.407 132 F N -1.746 118.107 119.950 -0.161 0.000 2.711 132 F HA 0.647 5.168 4.527 -0.010 0.000 0.313 132 F C -1.522 174.047 175.800 -0.384 0.000 1.141 132 F CA -1.386 56.368 58.000 -0.410 0.000 0.941 132 F CB 1.067 39.493 39.000 -0.955 0.000 1.349 132 F HN 0.264 nan 8.300 nan 0.000 0.464 133 F N 1.573 121.385 119.950 -0.230 0.000 2.508 133 F HA 0.684 5.205 4.527 -0.009 0.000 0.325 133 F C -0.903 174.607 175.800 -0.485 0.000 1.090 133 F CA -0.899 56.835 58.000 -0.443 0.000 0.945 133 F CB 2.057 40.702 39.000 -0.592 0.000 1.156 133 F HN 0.379 nan 8.300 nan 0.000 0.463 134 L N 5.614 126.681 121.223 -0.260 0.000 2.384 134 L HA 0.482 4.816 4.340 -0.009 0.000 0.261 134 L C -1.314 175.513 176.870 -0.070 0.000 1.024 134 L CA -0.451 54.301 54.840 -0.147 0.000 0.899 134 L CB -0.215 41.832 42.059 -0.019 0.000 1.243 134 L HN 0.319 nan 8.230 nan 0.000 0.449 135 F N -0.058 120.004 119.950 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 -1.028 57.078 58.000 0.175 0.000 0.957 135 F CB 0.618 39.743 39.000 0.208 0.000 1.278 135 F HN 0.095 nan 8.300 nan 0.000 0.484 136 D N -0.454 120.169 120.400 0.372 0.000 2.091 136 D HA -0.038 4.596 4.640 -0.009 0.000 0.199 136 D C -0.259 176.159 176.300 0.195 0.000 0.980 136 D CA 1.749 55.888 54.000 0.232 0.000 0.831 136 D CB 0.020 40.933 40.800 0.189 0.000 0.987 136 D HN 0.512 nan 8.370 nan 0.000 0.460 137 D N -0.698 119.817 120.400 0.192 0.000 2.787 137 D HA 0.329 4.964 4.640 -0.009 0.000 0.246 137 D C -1.520 174.852 176.300 0.121 0.000 1.150 137 D CA -0.552 53.527 54.000 0.132 0.000 0.864 137 D CB 1.622 42.479 40.800 0.095 0.000 1.481 137 D HN -0.246 nan 8.370 nan 0.000 0.509 138 I N 3.865 124.511 120.570 0.127 0.000 2.503 138 I HA 0.382 4.546 4.170 -0.009 0.000 0.282 138 I C -1.081 175.106 176.117 0.117 0.000 1.059 138 I CA -0.413 60.971 61.300 0.141 0.000 1.081 138 I CB 0.842 38.989 38.000 0.244 0.000 1.210 138 I HN 0.454 nan 8.210 nan 0.000 0.450 139 R N 7.184 127.744 120.500 0.100 0.000 2.562 139 R HA 0.821 5.155 4.340 -0.009 0.000 0.298 139 R C -1.195 175.171 176.300 0.110 0.000 0.961 139 R CA -0.464 55.646 56.100 0.016 0.000 0.881 139 R CB 2.245 32.574 30.300 0.049 0.000 1.159 139 R HN 0.498 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 5.343 4.527 -0.008 0.000 0.316 140 F C -0.712 174.814 175.800 -0.458 0.000 1.162 140 F CA -0.859 56.860 58.000 -0.468 0.000 0.910 140 F CB 1.276 40.103 39.000 -0.289 0.000 1.314 140 F HN 0.681 nan 8.300 nan 0.000 0.454 141 G N -0.074 108.514 108.800 -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 -2.424 172.446 174.900 -0.051 0.000 1.423 141 G CA -0.294 44.742 45.100 -0.107 0.000 0.806 141 G HN 1.938 nan 8.290 nan 0.000 0.527 142 A N -0.689 122.155 122.820 0.039 0.000 2.589 142 A HA 1.038 5.352 4.320 -0.009 0.000 0.296 142 A C -0.373 177.246 177.584 0.058 0.000 1.062 142 A CA 0.232 52.302 52.037 0.055 0.000 0.686 142 A CB 1.504 20.525 19.000 0.035 0.000 1.282 142 A HN 2.511 nan 8.150 nan 0.000 0.404 143 S N 1.370 117.108 115.700 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 0.147 58.378 58.200 0.051 0.000 0.876 143 S CB -0.536 62.691 63.200 0.045 0.000 1.132 143 S HN 2.465 nan 8.310 nan 0.000 0.458 144 I N 1.936 122.536 120.570 0.049 0.000 4.199 144 I HA -0.443 3.722 4.170 -0.009 0.000 0.114 144 I C 2.047 178.199 176.117 0.058 0.000 0.624 144 I CA 3.033 64.363 61.300 0.050 0.000 0.951 144 I CB -1.109 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 0.279 116.005 115.700 0.044 0.000 2.453 145 S HA 0.289 4.754 4.470 -0.009 0.000 0.231 145 S C 0.739 175.355 174.600 0.027 0.000 1.005 145 S CA 1.192 59.411 58.200 0.031 0.000 0.949 145 S CB -0.238 62.970 63.200 0.015 0.000 0.774 145 S HN 1.208 nan 8.310 nan 0.000 0.510 146 G N -0.831 108.000 108.800 0.052 0.000 2.428 146 G HA2 0.509 4.463 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 -1.501 173.464 174.900 0.108 0.000 1.303 146 G CA -0.105 45.034 45.100 0.064 0.000 0.825 146 G HN 1.080 nan 8.290 nan 0.000 0.484 147 S N -0.712 115.070 115.700 0.138 0.000 2.578 147 S HA 0.859 5.323 4.470 -0.009 0.000 0.272 147 S C -0.978 173.747 174.600 0.208 0.000 1.145 147 S CA -0.180 58.102 58.200 0.137 0.000 0.835 147 S CB 2.059 65.301 63.200 0.071 0.000 1.104 147 S HN 2.415 nan 8.310 nan 0.000 0.458 148 H N -1.563 117.519 119.070 0.021 0.000 2.866 148 H HA 0.698 5.250 4.556 -0.008 0.000 0.259 148 H C -2.280 173.081 175.328 0.055 0.000 1.442 148 H CA -0.455 55.597 56.048 0.007 0.000 1.156 148 H CB 0.536 30.299 29.762 0.001 0.000 1.785 148 H HN 1.534 nan 8.280 nan 0.000 0.456 149 V N 0.232 120.210 119.914 0.107 0.000 3.036 149 V HA 0.731 4.845 4.120 -0.009 0.000 0.288 149 V C -1.672 174.489 176.094 0.112 0.000 1.407 149 V CA 0.243 62.596 62.300 0.087 0.000 0.983 149 V CB 1.430 33.230 31.823 -0.039 0.000 1.128 149 V HN 1.551 nan 8.190 nan 0.000 0.439 150 A N 6.070 128.952 122.820 0.104 0.000 2.449 150 A HA 0.966 5.280 4.320 -0.009 0.000 0.302 150 A C -1.451 176.095 177.584 -0.064 0.000 1.048 150 A CA -0.565 51.467 52.037 -0.010 0.000 0.708 150 A CB 1.774 20.786 19.000 0.019 0.000 1.274 150 A HN 1.025 nan 8.150 nan 0.000 0.410 151 I N 1.050 121.517 120.570 -0.172 0.000 2.545 151 I HA 0.560 4.724 4.170 -0.009 0.000 0.292 151 I C -0.935 175.185 176.117 0.005 0.000 1.040 151 I CA -0.083 61.054 61.300 -0.271 0.000 1.068 151 I CB 2.453 40.105 38.000 -0.579 0.000 1.251 151 I HN 0.837 nan 8.210 nan 0.000 0.424 152 D N 4.172 124.626 120.400 0.091 0.000 2.655 152 D HA 0.495 5.130 4.640 -0.009 0.000 0.229 152 D C -2.045 174.414 176.300 0.266 0.000 1.229 152 D CA -0.278 53.941 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 3.081 123.601 120.400 0.199 0.000 2.414 153 D HA 0.098 4.732 4.640 -0.009 0.000 0.187 153 D C -0.782 175.537 176.300 0.032 0.000 1.255 153 D CA -0.417 53.688 54.000 0.176 0.000 0.825 153 D CB 0.631 41.621 40.800 0.318 0.000 1.912 153 D HN 0.535 nan 8.370 nan 0.000 0.530 154 I N 2.639 123.249 120.570 0.067 0.000 3.045 154 I HA 0.081 4.245 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 0.986 62.278 61.300 -0.014 0.000 1.415 154 I CB -0.419 37.547 38.000 -0.056 0.000 1.364 154 I HN 0.631 nan 8.210 nan 0.000 0.538 155 E N 4.158 124.254 120.200 -0.173 0.000 6.028 155 E HA 0.237 4.581 4.350 -0.009 0.000 0.553 155 E C -0.196 176.156 176.600 -0.415 0.000 1.836 155 E CA 0.028 56.325 56.400 -0.172 0.000 3.049 155 E CB -0.919 28.751 29.700 -0.050 0.000 0.782 155 E HN 1.383 nan 8.360 nan 0.000 0.263 156 G N 0.510 109.088 108.800 -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 0.820 175.271 174.900 -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 4.893 127.565 122.820 -0.248 0.000 1.870 157 A HA -0.154 4.160 4.320 -0.009 0.000 0.219 157 A C 2.262 179.823 177.584 -0.038 0.000 1.286 157 A CA 3.549 55.556 52.037 -0.050 0.000 0.682 157 A CB -1.429 17.645 19.000 0.123 0.000 0.844 157 A HN 2.340 nan 8.150 nan 0.000 0.460 158 W N -0.082 121.245 121.300 0.044 0.000 2.122 158 W HA -0.389 4.264 4.660 -0.012 0.000 0.345 158 W C 1.164 177.716 176.519 0.054 0.000 1.467 158 W CA 1.973 59.340 57.345 0.038 0.000 1.565 158 W CB -1.555 27.922 29.460 0.027 0.000 1.044 158 W HN 0.395 nan 8.180 nan 0.000 0.484 159 N N 0.915 119.549 118.700 -0.110 0.000 2.519 159 N HA -0.146 4.588 4.740 -0.009 0.000 0.186 159 N C 2.000 177.567 175.510 0.095 0.000 1.062 159 N CA 1.936 54.988 53.050 0.003 0.000 0.910 159 N CB -0.354 38.092 38.487 -0.069 0.000 0.958 159 N HN 0.543 nan 8.380 nan 0.000 0.445 160 S N 0.099 115.828 115.700 0.048 0.000 2.363 160 S HA -0.264 4.201 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 1.562 59.787 58.200 0.041 0.000 1.043 160 S CB -1.209 62.001 63.200 0.017 0.000 0.986 160 S HN 0.428 nan 8.310 nan 0.000 0.423 161 S N 2.171 117.916 115.700 0.074 0.000 2.399 161 S HA -0.164 4.300 4.470 -0.009 0.000 0.235 161 S C 0.989 175.636 174.600 0.079 0.000 1.063 161 S CA 1.513 59.754 58.200 0.067 0.000 1.070 161 S CB -2.196 61.045 63.200 0.068 0.000 0.904 161 S HN 0.670 nan 8.310 nan 0.000 0.456 162 T N 2.975 117.592 114.554 0.105 0.000 2.905 162 T HA 0.213 4.558 4.350 -0.009 0.000 0.299 162 T C -0.071 174.696 174.700 0.113 0.000 1.024 162 T CA 0.039 62.174 62.100 0.058 0.000 1.151 162 T CB 0.355 69.224 68.868 0.000 0.000 0.987 162 T HN 0.507 nan 8.240 nan 0.000 0.535 163 K N 1.726 122.115 120.400 -0.019 0.000 2.174 163 K HA 0.317 4.632 4.320 -0.009 0.000 0.275 163 K C -0.603 175.973 176.600 -0.041 0.000 1.015 163 K CA -0.071 56.234 56.287 0.031 0.000 0.933 163 K CB 0.433 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 1.519 121.817 120.300 -0.004 0.000 2.886 164 Y HA 0.110 4.657 4.550 -0.006 0.000 0.244 164 Y C 0.853 176.752 175.900 -0.002 0.000 1.017 164 Y CA 0.880 58.979 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 -2.525 117.771 120.200 0.160 0.000 3.112 165 E HA -0.109 4.236 4.350 -0.009 0.000 0.142 165 E C 1.646 178.286 176.600 0.068 0.000 0.663 165 E CA 1.088 57.538 56.400 0.083 0.000 2.917 165 E CB -1.746 27.990 29.700 0.060 0.000 1.914 165 E HN 0.283 nan 8.360 nan 0.000 0.778 166 G N 1.894 110.737 108.800 0.072 0.000 2.498 166 G HA2 0.344 4.299 3.960 -0.009 0.000 0.219 166 G HA3 0.344 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 1.491 46.611 45.100 0.034 0.000 0.766 166 G HN 1.308 nan 8.290 nan 0.000 0.552 167 G N -0.234 108.603 108.800 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 0.645 175.539 174.900 -0.010 0.000 1.551 167 G CA 0.287 45.432 45.100 0.076 0.000 1.126 167 G HN 0.403 nan 8.290 nan 0.000 0.603 168 N N 1.209 119.914 118.700 0.009 0.000 1.524 168 N HA -0.416 4.318 4.740 -0.009 0.000 0.117 168 N C 1.664 177.053 175.510 -0.202 0.000 0.436 168 N CA 3.253 56.244 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 -3.574 116.736 120.400 -0.150 0.000 3.547 169 K HA -0.189 4.126 4.320 -0.009 0.000 0.309 169 K C 0.946 177.370 176.600 -0.294 0.000 1.324 169 K CA 1.324 57.508 56.287 -0.171 0.000 0.988 169 K CB -2.350 30.076 32.500 -0.124 0.000 1.261 169 K HN 0.648 nan 8.250 nan 0.000 0.444 170 G N 2.075 110.706 108.800 -0.282 0.000 2.400 170 G HA2 -0.337 3.618 3.960 -0.009 0.000 0.332 170 G HA3 -0.337 3.618 3.960 -0.009 0.000 0.332 170 G C 0.262 174.968 174.900 -0.323 0.000 0.964 170 G CA 1.510 46.436 45.100 -0.290 0.000 0.703 170 G HN 0.684 nan 8.290 nan 0.000 0.528 171 H N 0.569 119.597 119.070 -0.070 0.000 2.723 171 H HA 0.470 5.020 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 0.408 56.420 56.048 -0.061 0.000 1.411 171 H CB 0.624 30.357 29.762 -0.050 0.000 1.439 171 H HN 0.613 nan 8.280 nan 0.000 0.474 172 R N 2.930 123.440 120.500 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 -1.757 54.321 56.100 -0.037 0.000 0.874 172 R CB 0.771 31.024 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 -0.183 177.091 177.300 -0.045 0.000 1.342 173 P CA -0.212 62.842 63.100 -0.077 0.000 0.801 173 P CB 1.425 33.034 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 0.177 175.092 174.900 0.024 0.000 1.087 174 G CA -0.332 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 0.542 120.495 119.914 0.065 0.000 3.789 175 V HA -0.310 3.804 4.120 -0.009 0.000 0.471 175 V C 1.018 177.128 176.094 0.028 0.000 1.698 175 V CA 0.734 63.079 62.300 0.076 0.000 2.193 175 V CB -0.730 31.132 31.823 0.064 0.000 2.150 175 V HN 1.172 nan 8.190 nan 0.000 0.522 176 K N 1.156 121.567 120.400 0.017 0.000 2.141 176 K HA 0.166 4.480 4.320 -0.009 0.000 0.218 176 K C 0.774 177.331 176.600 -0.071 0.000 1.124 176 K CA 0.987 57.250 56.287 -0.040 0.000 1.450 176 K CB -1.549 30.930 32.500 -0.036 0.000 0.906 176 K HN 1.607 nan 8.250 nan 0.000 0.364 177 G N 0.928 109.677 108.800 -0.086 0.000 5.068 177 G HA2 0.154 4.108 3.960 -0.009 0.000 0.218 177 G HA3 0.154 4.108 3.960 -0.009 0.000 0.218 177 G C 0.054 174.893 174.900 -0.101 0.000 0.891 177 G CA -0.309 44.743 45.100 -0.081 0.000 0.776 177 G HN 0.520 nan 8.290 nan 0.000 0.284 178 G N 0.484 109.203 108.800 -0.136 0.000 2.663 178 G HA2 0.437 4.391 3.960 -0.009 0.000 0.320 178 G HA3 0.437 4.391 3.960 -0.009 0.000 0.320 178 G C -0.860 174.029 174.900 -0.020 0.000 0.937 178 G CA -0.342 44.644 45.100 -0.191 0.000 1.332 178 G HN 0.133 nan 8.290 nan 0.000 0.461 179 Y N 3.243 123.325 120.300 -0.364 0.000 2.470 179 Y HA 0.264 4.808 4.550 -0.009 0.000 0.352 179 Y C 0.376 175.997 175.900 -0.465 0.000 0.967 179 Y CA -2.464 55.280 58.100 -0.593 0.000 1.121 179 Y CB -0.538 37.583 38.460 -0.564 0.000 1.149 179 Y HN 0.603 nan 8.280 nan 0.000 0.641 180 F N -1.162 118.829 119.950 0.068 0.000 3.048 180 F HA -0.257 4.265 4.527 -0.009 0.000 0.287 180 F C -1.991 173.784 175.800 -0.042 0.000 0.796 180 F CA -0.669 57.309 58.000 -0.037 0.000 1.111 180 F CB -2.399 36.471 39.000 -0.216 0.000 1.320 180 F HN 0.193 nan 8.300 nan 0.000 0.430 181 P HA 0.346 nan 4.420 nan 0.000 0.271 181 P C 0.183 177.495 177.300 0.021 0.000 1.216 181 P CA -0.096 63.020 63.100 0.026 0.000 0.771 181 P CB 1.181 32.870 31.700 -0.018 0.000 0.864 182 V N 2.712 122.637 119.914 0.018 0.000 2.763 182 V HA 0.066 4.180 4.120 -0.009 0.000 0.306 182 V C -1.484 174.602 176.094 -0.013 0.000 1.059 182 V CA -0.782 61.525 62.300 0.011 0.000 1.138 182 V CB -0.678 31.146 31.823 0.001 0.000 0.940 182 V HN 0.469 nan 8.190 nan 0.000 0.489 183 P HA -0.316 nan 4.420 nan 0.000 0.236 183 P C -1.286 175.998 177.300 -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 -0.226 nan 4.420 nan 0.000 0.233 184 P C 1.390 178.686 177.300 -0.007 0.000 1.141 184 P CA 2.316 65.372 63.100 -0.073 0.000 0.951 184 P CB -0.912 30.646 31.700 -0.236 0.000 0.778 185 V N -0.694 119.209 119.914 -0.019 0.000 2.809 185 V HA -0.059 4.055 4.120 -0.009 0.000 0.256 185 V C 1.353 177.421 176.094 -0.043 0.000 1.080 185 V CA 1.261 63.553 62.300 -0.012 0.000 1.102 185 V CB -1.071 30.729 31.823 -0.040 0.000 0.705 185 V HN 0.127 nan 8.190 nan 0.000 0.475 186 D N 0.557 120.945 120.400 -0.020 0.000 2.485 186 D HA 0.166 4.800 4.640 -0.009 0.000 0.221 186 D C 1.555 177.893 176.300 0.064 0.000 1.112 186 D CA 0.704 54.716 54.000 0.019 0.000 0.911 186 D CB 1.211 42.044 40.800 0.054 0.000 1.019 186 D HN 0.331 nan 8.370 nan 0.000 0.516 187 S N 3.027 118.773 115.700 0.076 0.000 2.574 187 S HA -0.258 4.206 4.470 -0.009 0.000 0.307 187 S C 0.842 175.486 174.600 0.073 0.000 1.244 187 S CA 1.208 59.453 58.200 0.074 0.000 1.144 187 S CB -0.503 62.754 63.200 0.094 0.000 1.130 187 S HN 1.274 nan 8.310 nan 0.000 0.444 188 A N -1.684 121.187 122.820 0.084 0.000 2.447 188 A HA 0.370 4.685 4.320 -0.009 0.000 0.348 188 A C 0.219 177.823 177.584 0.035 0.000 0.760 188 A CA 0.089 52.170 52.037 0.073 0.000 0.569 188 A CB -0.567 18.486 19.000 0.088 0.000 1.592 188 A HN 0.186 nan 8.150 nan 0.000 0.368 189 Q N -0.128 119.690 119.800 0.030 0.000 1.879 189 Q HA -0.116 4.218 4.340 -0.009 0.000 0.214 189 Q C 1.243 177.229 176.000 -0.022 0.000 0.973 189 Q CA 1.916 57.715 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 0.919 nan 8.270 nan 0.000 0.436 190 D N 0.836 121.281 120.400 0.075 0.000 3.111 190 D HA -0.282 4.352 4.640 -0.009 0.000 0.190 190 D C 1.648 177.962 176.300 0.024 0.000 1.141 190 D CA 2.264 56.343 54.000 0.131 0.000 0.888 190 D CB -0.741 40.185 40.800 0.210 0.000 0.905 190 D HN 0.301 nan 8.370 nan 0.000 0.497 191 I N 0.341 120.871 120.570 -0.067 0.000 2.163 191 I HA -0.234 3.930 4.170 -0.009 0.000 0.243 191 I C 2.382 178.272 176.117 -0.378 0.000 1.085 191 I CA 1.437 62.457 61.300 -0.467 0.000 1.347 191 I CB -0.564 37.206 38.000 -0.384 0.000 1.044 191 I HN 0.008 nan 8.210 nan 0.000 0.408 192 R N 0.753 121.070 120.500 -0.305 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 57.511 56.100 -0.397 0.000 0.916 192 R CB -1.092 28.683 30.300 -0.874 0.000 0.821 192 R HN 0.276 nan 8.270 nan 0.000 0.434 193 S N 1.294 116.923 115.700 -0.119 0.000 2.426 193 S HA -0.331 4.134 4.470 -0.009 0.000 0.259 193 S C 1.887 176.519 174.600 0.054 0.000 1.096 193 S CA 2.205 60.517 58.200 0.186 0.000 1.219 193 S CB -0.534 62.780 63.200 0.190 0.000 1.124 193 S HN 0.433 nan 8.310 nan 0.000 0.436 194 E N 0.988 121.172 120.200 -0.026 0.000 2.065 194 E HA -0.202 4.142 4.350 -0.009 0.000 0.201 194 E C 2.064 178.600 176.600 -0.105 0.000 1.016 194 E CA 1.780 58.142 56.400 -0.063 0.000 0.818 194 E CB -0.348 29.255 29.700 -0.161 0.000 0.749 194 E HN 0.582 nan 8.360 nan 0.000 0.453 195 M N -0.325 119.166 119.600 -0.181 0.000 2.195 195 M HA -0.235 4.239 4.480 -0.009 0.000 0.260 195 M C 2.427 178.670 176.300 -0.094 0.000 1.066 195 M CA 1.363 56.553 55.300 -0.184 0.000 1.089 195 M CB -0.470 31.984 32.600 -0.243 0.000 1.377 195 M HN 0.344 nan 8.290 nan 0.000 0.411 196 C N 0.516 119.804 119.300 -0.019 0.000 2.496 196 C HA -0.119 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 59.515 59.018 0.032 0.000 1.717 196 C CB -1.226 26.578 27.740 0.105 0.000 2.082 196 C HN 0.533 nan 8.230 nan 0.000 0.472 197 L N 1.130 122.365 121.223 0.020 0.000 2.026 197 L HA -0.282 4.052 4.340 -0.009 0.000 0.231 197 L C 2.539 179.413 176.870 0.006 0.000 1.095 197 L CA 1.962 56.812 54.840 0.017 0.000 0.810 197 L CB -1.354 40.719 42.059 0.024 0.000 0.909 197 L HN 0.267 nan 8.230 nan 0.000 0.444 198 V N -1.022 118.887 119.914 -0.009 0.000 2.407 198 V HA -0.332 3.783 4.120 -0.009 0.000 0.248 198 V C 2.469 178.560 176.094 -0.006 0.000 1.055 198 V CA 2.057 64.351 62.300 -0.010 0.000 1.049 198 V CB -0.530 31.277 31.823 -0.027 0.000 0.662 198 V HN 0.389 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 -0.251 4.223 4.480 -0.009 0.000 0.258 199 M C 2.372 178.682 176.300 0.017 0.000 1.070 199 M CA 2.188 57.484 55.300 -0.008 0.000 1.103 199 M CB -0.476 32.114 32.600 -0.017 0.000 1.321 199 M HN 0.412 nan 8.290 nan 0.000 0.405 200 E N -0.347 119.864 120.200 0.019 0.000 2.031 200 E HA -0.298 4.047 4.350 -0.009 0.000 0.193 200 E C 1.912 178.522 176.600 0.017 0.000 0.994 200 E CA 1.585 57.997 56.400 0.020 0.000 0.800 200 E CB -0.403 29.309 29.700 0.020 0.000 0.752 200 E HN 0.562 nan 8.360 nan 0.000 0.447 201 Q N 0.868 120.677 119.800 0.014 0.000 2.082 201 Q HA -0.273 4.062 4.340 -0.009 0.000 0.211 201 Q C 2.166 178.173 176.000 0.011 0.000 1.002 201 Q CA 2.216 58.026 55.803 0.012 0.000 0.868 201 Q CB -0.209 28.535 28.738 0.010 0.000 0.931 201 Q HN 0.194 nan 8.270 nan 0.000 0.414 202 M N -1.386 118.224 119.600 0.017 0.000 2.358 202 M HA -0.012 4.462 4.480 -0.009 0.000 0.264 202 M C 0.891 177.203 176.300 0.020 0.000 1.064 202 M CA 1.757 57.070 55.300 0.022 0.000 1.093 202 M CB 0.343 32.967 32.600 0.040 0.000 1.401 202 M HN 0.546 nan 8.290 nan 0.000 0.440 203 G N -0.703 108.108 108.800 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 -0.229 174.679 174.900 0.013 0.000 1.008 203 G CA -0.005 45.104 45.100 0.015 0.000 0.677 203 G HN 0.422 nan 8.290 nan 0.000 0.498 204 L N -0.246 120.991 121.223 0.023 0.000 2.448 204 L HA 0.891 5.226 4.340 -0.009 0.000 0.258 204 L C 0.580 177.461 176.870 0.019 0.000 1.104 204 L CA -1.511 53.344 54.840 0.025 0.000 0.800 204 L CB 1.052 43.147 42.059 0.059 0.000 1.241 204 L HN -0.113 nan 8.230 nan 0.000 0.472 205 V N 1.192 121.113 119.914 0.012 0.000 2.409 205 V HA 0.387 4.502 4.120 -0.009 0.000 0.291 205 V C -0.108 176.013 176.094 0.045 0.000 1.020 205 V CA -0.634 61.674 62.300 0.014 0.000 0.848 205 V CB 1.853 33.667 31.823 -0.016 0.000 0.990 205 V HN 0.473 nan 8.190 nan 0.000 0.430 206 V N 4.883 124.828 119.914 0.052 0.000 2.607 206 V HA 0.338 4.453 4.120 -0.009 0.000 0.289 206 V C 0.851 176.982 176.094 0.060 0.000 1.053 206 V CA -0.106 62.238 62.300 0.074 0.000 0.996 206 V CB 1.598 33.464 31.823 0.073 0.000 0.995 206 V HN 0.981 nan 8.190 nan 0.000 0.476 207 E N 2.382 122.627 120.200 0.075 0.000 2.514 207 E HA 0.556 4.900 4.350 -0.009 0.000 0.215 207 E C 0.112 176.734 176.600 0.037 0.000 0.946 207 E CA 0.565 56.999 56.400 0.058 0.000 1.038 207 E CB 1.390 31.136 29.700 0.077 0.000 1.069 207 E HN 0.819 nan 8.360 nan 0.000 0.503 208 A N 1.274 124.124 122.820 0.050 0.000 2.592 208 A HA 0.315 4.630 4.320 -0.009 0.000 0.298 208 A C -1.687 175.982 177.584 0.143 0.000 0.885 208 A CA -0.919 51.129 52.037 0.018 0.000 0.663 208 A CB 0.039 19.046 19.000 0.012 0.000 1.182 208 A HN 0.303 nan 8.150 nan 0.000 0.377 209 H N 0.046 119.188 119.070 0.119 0.000 2.928 209 H HA 1.011 5.561 4.556 -0.009 0.000 0.371 209 H C -0.617 174.809 175.328 0.162 0.000 1.186 209 H CA -0.137 55.961 56.048 0.083 0.000 1.134 209 H CB 1.130 30.914 29.762 0.036 0.000 1.824 209 H HN 2.040 nan 8.280 nan 0.000 0.554 210 H N -2.173 117.111 119.070 0.357 0.000 2.864 210 H HA 0.246 4.797 4.556 -0.009 0.000 0.265 210 H C -1.651 173.776 175.328 0.164 0.000 1.452 210 H CA -0.996 55.242 56.048 0.316 0.000 1.153 210 H CB 0.412 30.347 29.762 0.287 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 -0.058 175.439 175.328 0.282 0.000 1.075 211 H CA 0.040 56.154 56.048 0.110 0.000 1.421 211 H CB 1.072 30.915 29.762 0.135 0.000 1.461 211 H HN 0.624 nan 8.280 nan 0.000 0.525 212 E N 2.704 122.888 120.200 -0.026 0.000 4.367 212 E HA 0.073 4.418 4.350 -0.009 0.000 0.345 212 E C 0.272 176.842 176.600 -0.051 0.000 1.312 212 E CA -0.317 56.127 56.400 0.074 0.000 2.005 212 E CB 0.609 30.209 29.700 -0.166 0.000 1.642 212 E HN 0.460 nan 8.360 nan 0.000 0.783 213 V N -0.100 119.603 119.914 -0.351 0.000 3.023 213 V HA 0.497 4.612 4.120 -0.009 0.000 0.384 213 V C -0.052 175.939 176.094 -0.172 0.000 1.289 213 V CA -0.403 61.651 62.300 -0.409 0.000 1.383 213 V CB -0.299 31.121 31.823 -0.672 0.000 1.388 213 V HN 0.438 nan 8.190 nan 0.000 0.551 214 A N -0.159 122.623 122.820 -0.064 0.000 2.357 214 A HA 0.598 4.913 4.320 -0.009 0.000 0.295 214 A C 1.203 178.888 177.584 0.168 0.000 1.121 214 A CA 0.298 52.368 52.037 0.056 0.000 0.742 214 A CB 1.050 20.110 19.000 0.099 0.000 1.181 214 A HN 0.499 nan 8.150 nan 0.000 0.454 215 T N 0.850 115.496 114.554 0.153 0.000 2.850 215 T HA -0.355 3.989 4.350 -0.009 0.000 0.232 215 T C 1.087 175.864 174.700 0.128 0.000 1.186 215 T CA 2.503 64.684 62.100 0.135 0.000 1.104 215 T CB -0.637 68.380 68.868 0.248 0.000 0.792 215 T HN 1.991 nan 8.240 nan 0.000 0.505 216 A N 1.136 124.148 122.820 0.320 0.000 2.938 216 A HA 0.661 4.975 4.320 -0.009 0.000 0.344 216 A C 1.143 178.996 177.584 0.448 0.000 1.142 216 A CA 0.201 52.431 52.037 0.321 0.000 0.841 216 A CB -0.188 18.977 19.000 0.276 0.000 1.083 216 A HN 1.771 nan 8.150 nan 0.000 0.479 217 G N 0.522 109.434 108.800 0.188 0.000 2.248 217 G HA2 -0.202 3.753 3.960 -0.009 0.000 0.263 217 G HA3 -0.202 3.753 3.960 -0.009 0.000 0.263 217 G C -0.009 174.601 174.900 -0.483 0.000 1.082 217 G CA 0.067 45.140 45.100 -0.045 0.000 0.863 217 G HN 0.742 nan 8.290 nan 0.000 0.495 218 Q N -0.091 119.224 119.800 -0.809 0.000 2.307 218 Q HA 0.346 4.681 4.340 -0.009 0.000 0.259 218 Q C 0.114 175.479 176.000 -1.057 0.000 0.998 218 Q CA 0.176 55.269 55.803 -1.184 0.000 0.923 218 Q CB 0.342 28.427 28.738 -1.088 0.000 1.196 218 Q HN 0.623 nan 8.270 nan 0.000 0.416 219 N N 2.318 120.346 118.700 -1.120 0.000 2.238 219 N HA 0.332 5.066 4.740 -0.009 0.000 0.302 219 N C -1.500 173.196 175.510 -1.357 0.000 1.072 219 N CA -0.605 51.759 53.050 -1.144 0.000 0.792 219 N CB 2.079 40.021 38.487 -0.908 0.000 1.425 219 N HN 0.422 nan 8.380 nan 0.000 0.478 220 E N 1.414 121.092 120.200 -0.869 0.000 2.292 220 E HA 0.527 4.872 4.350 -0.009 0.000 0.272 220 E C -1.762 174.683 176.600 -0.257 0.000 0.881 220 E CA -0.740 55.327 56.400 -0.555 0.000 0.754 220 E CB 1.574 30.975 29.700 -0.499 0.000 1.201 220 E HN 0.220 nan 8.360 nan 0.000 0.425 221 V N 2.412 122.403 119.914 0.129 0.000 2.531 221 V HA 0.719 4.834 4.120 -0.009 0.000 0.301 221 V C -0.269 176.025 176.094 0.334 0.000 1.034 221 V CA -0.762 61.707 62.300 0.281 0.000 0.865 221 V CB 1.316 33.340 31.823 0.335 0.000 0.995 221 V HN 0.780 nan 8.190 nan 0.000 0.424 222 A N 3.209 126.164 122.820 0.225 0.000 2.312 222 A HA 0.916 5.230 4.320 -0.009 0.000 0.328 222 A C -0.048 177.630 177.584 0.158 0.000 1.158 222 A CA -0.473 51.660 52.037 0.159 0.000 0.821 222 A CB 1.277 20.351 19.000 0.122 0.000 1.170 222 A HN 0.752 nan 8.150 nan 0.000 0.490 223 T N 1.654 116.275 114.554 0.112 0.000 2.928 223 T HA 0.349 4.694 4.350 -0.009 0.000 0.296 223 T C -0.130 174.617 174.700 0.078 0.000 1.000 223 T CA -0.505 61.656 62.100 0.102 0.000 0.989 223 T CB 1.030 69.977 68.868 0.131 0.000 1.005 223 T HN 0.695 nan 8.240 nan 0.000 0.442 224 R N 2.359 122.902 120.500 0.072 0.000 2.504 224 R HA 0.149 4.484 4.340 -0.009 0.000 0.291 224 R C 0.587 176.844 176.300 -0.071 0.000 0.974 224 R CA -0.183 55.965 56.100 0.081 0.000 1.077 224 R CB -0.093 30.193 30.300 -0.024 0.000 0.926 224 R HN 0.633 nan 8.270 nan 0.000 0.407 225 F N 1.993 121.940 119.950 -0.005 0.000 2.670 225 F HA -0.135 4.386 4.527 -0.009 0.000 0.325 225 F C 0.243 176.033 175.800 -0.018 0.000 1.125 225 F CA -0.066 57.922 58.000 -0.021 0.000 1.345 225 F CB 0.181 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 -2.111 116.567 118.700 -0.036 0.000 3.701 226 N HA 0.483 5.217 4.740 -0.009 0.000 0.328 226 N C -1.604 173.925 175.510 0.031 0.000 1.359 226 N CA -0.011 52.978 53.050 -0.101 0.000 0.622 226 N CB 1.181 39.601 38.487 -0.112 0.000 3.393 226 N HN 0.945 nan 8.380 nan 0.000 0.505 227 T N -0.788 113.784 114.554 0.030 0.000 2.876 227 T HA 0.378 4.723 4.350 -0.009 0.000 0.289 227 T C 1.212 175.981 174.700 0.115 0.000 1.014 227 T CA -0.602 61.545 62.100 0.080 0.000 0.986 227 T CB 1.451 70.352 68.868 0.056 0.000 1.021 227 T HN 0.603 nan 8.240 nan 0.000 0.458 228 M N 1.774 121.497 119.600 0.204 0.000 2.255 228 M HA -0.128 4.347 4.480 -0.009 0.000 0.260 228 M C 2.029 178.425 176.300 0.159 0.000 1.069 228 M CA 2.474 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 0.604 nan 8.290 nan 0.000 0.434 229 T N 0.083 114.734 114.554 0.163 0.000 2.649 229 T HA -0.224 4.121 4.350 -0.009 0.000 0.268 229 T C 1.808 176.615 174.700 0.178 0.000 1.036 229 T CA 2.344 64.545 62.100 0.169 0.000 1.157 229 T CB -0.404 68.509 68.868 0.075 0.000 0.861 229 T HN 0.409 nan 8.240 nan 0.000 0.445 230 K N 0.893 121.359 120.400 0.109 0.000 1.973 230 K HA -0.049 4.265 4.320 -0.009 0.000 0.210 230 K C 2.382 179.036 176.600 0.090 0.000 1.045 230 K CA 1.431 57.768 56.287 0.083 0.000 0.937 230 K CB -0.176 32.344 32.500 0.033 0.000 0.721 230 K HN 0.140 nan 8.250 nan 0.000 0.438 231 K N 0.426 120.859 120.400 0.055 0.000 2.020 231 K HA -0.197 4.118 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 1.826 58.133 56.287 0.034 0.000 0.929 231 K CB -0.604 31.870 32.500 -0.043 0.000 0.714 231 K HN 0.244 nan 8.250 nan 0.000 0.443 232 A N 1.930 124.885 122.820 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 2.577 54.768 52.037 0.257 0.000 0.648 232 A CB -1.361 17.838 19.000 0.333 0.000 0.832 232 A HN 0.792 nan 8.150 nan 0.000 0.455 233 D N -0.466 120.009 120.400 0.125 0.000 2.263 233 D HA -0.176 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 0.236 120.468 120.200 0.052 0.000 2.106 234 E HA -0.096 4.248 4.350 -0.009 0.000 0.192 234 E C 2.364 178.993 176.600 0.048 0.000 0.984 234 E CA 0.287 56.717 56.400 0.050 0.000 0.806 234 E CB 0.121 29.848 29.700 0.045 0.000 0.750 234 E HN 0.356 nan 8.360 nan 0.000 0.458 235 I N 1.560 122.128 120.570 -0.004 0.000 2.208 235 I HA -0.249 3.915 4.170 -0.009 0.000 0.245 235 I C 2.334 178.409 176.117 -0.069 0.000 1.097 235 I CA 1.272 62.532 61.300 -0.067 0.000 1.363 235 I CB -0.992 36.916 38.000 -0.153 0.000 1.051 235 I HN 0.104 nan 8.210 nan 0.000 0.413 236 Q N 0.280 120.021 119.800 -0.099 0.000 2.152 236 Q HA -0.163 4.171 4.340 -0.009 0.000 0.206 236 Q C 2.127 178.135 176.000 0.013 0.000 0.985 236 Q CA 1.400 57.162 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 0.419 nan 8.270 nan 0.000 0.422 237 I N -1.151 119.446 120.570 0.045 0.000 2.296 237 I HA -0.199 3.966 4.170 -0.009 0.000 0.242 237 I C 2.082 178.259 176.117 0.101 0.000 1.087 237 I CA 0.691 62.042 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 0.177 nan 8.210 nan 0.000 0.421 238 Y N 2.624 122.904 120.300 -0.034 0.000 2.133 238 Y HA -0.349 4.195 4.550 -0.009 0.000 0.279 238 Y C 2.544 178.374 175.900 -0.117 0.000 1.209 238 Y CA 2.103 60.171 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 -1.057 119.355 120.400 0.020 0.000 1.973 239 K HA -0.241 4.073 4.320 -0.009 0.000 0.210 239 K C 2.025 178.552 176.600 -0.123 0.000 1.045 239 K CA 1.707 57.851 56.287 -0.239 0.000 0.937 239 K CB -1.172 31.087 32.500 -0.402 0.000 0.721 239 K HN 0.465 nan 8.250 nan 0.000 0.438 240 Y N 2.043 122.288 120.300 -0.091 0.000 2.132 240 Y HA -0.321 4.224 4.550 -0.009 0.000 0.280 240 Y C 2.088 177.965 175.900 -0.039 0.000 1.193 240 Y CA 1.406 59.506 58.100 -0.000 0.000 1.157 240 Y CB -0.413 38.056 38.460 0.015 0.000 0.966 240 Y HN -0.182 nan 8.280 nan 0.000 0.511 241 V N -1.018 118.878 119.914 -0.030 0.000 2.307 241 V HA -0.284 3.831 4.120 -0.009 0.000 0.245 241 V C 2.304 178.229 176.094 -0.281 0.000 1.045 241 V CA 1.606 63.808 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 0.387 nan 8.190 nan 0.000 0.449 242 V N -0.408 119.284 119.914 -0.368 0.000 2.220 242 V HA -0.362 3.752 4.120 -0.009 0.000 0.246 242 V C 2.176 178.069 176.094 -0.335 0.000 1.049 242 V CA 2.653 64.639 62.300 -0.523 0.000 1.003 242 V CB -1.024 30.334 31.823 -0.776 0.000 0.634 242 V HN 0.656 nan 8.190 nan 0.000 0.444 243 H N -0.233 118.719 119.070 -0.198 0.000 2.330 243 H HA -0.273 4.277 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 2.334 58.304 56.048 -0.129 0.000 1.226 243 H CB -0.043 29.682 29.762 -0.062 0.000 1.355 243 H HN 0.482 nan 8.280 nan 0.000 0.485 244 N N -0.721 117.915 118.700 -0.107 0.000 2.148 244 N HA -0.105 4.629 4.740 -0.009 0.000 0.186 244 N C 1.928 177.400 175.510 -0.064 0.000 1.031 244 N CA 1.040 53.990 53.050 -0.166 0.000 0.848 244 N CB 0.121 38.354 38.487 -0.423 0.000 1.005 244 N HN -0.014 nan 8.380 nan 0.000 0.427 245 V N 1.288 121.122 119.914 -0.135 0.000 2.295 245 V HA -0.229 3.885 4.120 -0.009 0.000 0.246 245 V C 2.297 178.337 176.094 -0.089 0.000 1.049 245 V CA 1.909 64.133 62.300 -0.126 0.000 1.024 245 V CB -1.065 30.577 31.823 -0.301 0.000 0.648 245 V HN 0.368 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 17.986 19.000 -0.131 0.000 0.823 246 A HN 0.767 nan 8.150 nan 0.000 0.451 247 H N -0.213 118.852 119.070 -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 1.527 57.594 56.048 0.033 0.000 1.353 247 H CB -0.299 29.466 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 1.701 178.149 176.300 0.246 0.000 1.092 248 R CA 0.812 57.045 56.100 0.222 0.000 0.989 248 R CB -0.413 30.022 30.300 0.225 0.000 0.876 248 R HN 0.287 nan 8.270 nan 0.000 0.457 249 F N -0.897 119.028 119.950 -0.043 0.000 2.234 249 F HA 0.100 4.622 4.527 -0.009 0.000 0.296 249 F C 1.730 177.495 175.800 -0.058 0.000 1.089 249 F CA 0.914 58.889 58.000 -0.042 0.000 1.343 249 F CB 0.582 39.565 39.000 -0.028 0.000 1.040 249 F HN 0.394 nan 8.300 nan 0.000 0.498 250 G N -0.122 108.730 108.800 0.087 0.000 2.870 250 G HA2 -0.084 3.871 3.960 -0.009 0.000 0.216 250 G HA3 -0.084 3.871 3.960 -0.009 0.000 0.216 250 G C -0.094 174.818 174.900 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 0.184 120.621 120.400 0.062 0.000 2.280 251 K HA 0.741 5.056 4.320 -0.009 0.000 0.234 251 K C -0.681 175.981 176.600 0.104 0.000 1.028 251 K CA -0.620 55.724 56.287 0.094 0.000 0.882 251 K CB 1.680 34.245 32.500 0.108 0.000 1.194 251 K HN -0.013 nan 8.250 nan 0.000 0.458 252 T N 0.572 115.213 114.554 0.146 0.000 2.867 252 T HA 0.566 4.911 4.350 -0.009 0.000 0.282 252 T C -1.115 173.642 174.700 0.096 0.000 1.000 252 T CA -0.493 61.705 62.100 0.163 0.000 1.042 252 T CB 1.184 70.186 68.868 0.222 0.000 0.973 252 T HN 0.604 nan 8.240 nan 0.000 0.465 253 A N 2.347 125.223 122.820 0.093 0.000 2.350 253 A HA 0.780 5.095 4.320 -0.009 0.000 0.324 253 A C -0.175 177.417 177.584 0.013 0.000 1.118 253 A CA -0.632 51.375 52.037 -0.050 0.000 0.783 253 A CB 1.670 20.549 19.000 -0.202 0.000 1.236 253 A HN 0.687 nan 8.150 nan 0.000 0.457 254 T N 1.220 115.685 114.554 -0.148 0.000 2.928 254 T HA 0.506 4.850 4.350 -0.009 0.000 0.296 254 T C -0.995 173.613 174.700 -0.153 0.000 1.000 254 T CA -0.210 61.880 62.100 -0.017 0.000 0.989 254 T CB 0.044 68.986 68.868 0.124 0.000 1.005 254 T HN 0.359 nan 8.240 nan 0.000 0.442 255 F N 4.726 124.804 119.950 0.213 0.000 2.757 255 F HA 0.317 4.839 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 -0.655 57.453 58.000 0.180 0.000 1.417 255 F CB -0.591 38.481 39.000 0.119 0.000 1.001 255 F HN 0.472 nan 8.300 nan 0.000 0.508 256 M N -0.550 119.181 119.600 0.218 0.000 2.255 256 M HA 0.381 4.855 4.480 -0.009 0.000 0.336 256 M C -1.868 174.533 176.300 0.169 0.000 1.135 256 M CA -1.643 53.755 55.300 0.164 0.000 1.145 256 M CB 0.351 33.015 32.600 0.106 0.000 1.473 256 M HN -0.266 nan 8.290 nan 0.000 0.462 257 P HA 0.007 nan 4.420 nan 0.000 0.224 257 P C -0.042 177.341 177.300 0.138 0.000 1.157 257 P CA 1.296 64.481 63.100 0.140 0.000 0.799 257 P CB 0.182 31.939 31.700 0.096 0.000 0.809 258 K N -0.591 119.864 120.400 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 -1.354 54.983 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 0.105 177.339 177.300 -0.110 0.000 1.157 259 P CA 1.497 64.532 63.100 -0.109 0.000 0.880 259 P CB 0.069 31.657 31.700 -0.185 0.000 0.791 260 M N -3.282 116.254 119.600 -0.107 0.000 2.690 260 M HA 0.552 5.026 4.480 -0.009 0.000 0.302 260 M C -0.592 175.789 176.300 0.134 0.000 1.234 260 M CA -1.321 53.970 55.300 -0.014 0.000 0.853 260 M CB 1.665 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 1.493 121.435 119.950 -0.013 0.000 2.405 261 F HA 0.656 5.177 4.527 -0.010 0.000 0.355 261 F C 0.705 176.530 175.800 0.040 0.000 1.121 261 F CA 0.108 58.120 58.000 0.021 0.000 1.112 261 F CB 0.861 39.869 39.000 0.013 0.000 1.126 261 F HN 0.914 nan 8.300 nan 0.000 0.481 262 G N 3.919 112.574 108.800 -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 -0.422 174.442 174.900 -0.061 0.000 1.053 262 G CA 0.315 45.208 45.100 -0.346 0.000 0.764 262 G HN 0.786 nan 8.290 nan 0.000 0.495 263 D N -1.485 118.958 120.400 0.072 0.000 2.750 263 D HA 0.322 4.957 4.640 -0.009 0.000 0.142 263 D C 1.344 177.754 176.300 0.183 0.000 1.370 263 D CA 0.243 54.334 54.000 0.153 0.000 1.563 263 D CB 0.236 41.166 40.800 0.218 0.000 1.697 263 D HN 0.035 nan 8.370 nan 0.000 0.188 264 N N -0.737 118.129 118.700 0.277 0.000 1.842 264 N HA 0.078 4.812 4.740 -0.009 0.000 0.226 264 N C -0.320 175.333 175.510 0.238 0.000 1.431 264 N CA 0.746 53.911 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 2.645 111.677 108.800 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 1.073 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 1.242 117.103 115.700 0.268 0.000 2.536 266 S HA 0.381 4.845 4.470 -0.009 0.000 0.294 266 S C 0.916 175.602 174.600 0.144 0.000 1.289 266 S CA 0.165 58.445 58.200 0.134 0.000 1.035 266 S CB 1.273 64.571 63.200 0.163 0.000 0.783 266 S HN 1.941 nan 8.310 nan 0.000 0.497 267 G N 0.350 109.216 108.800 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 -1.176 173.785 174.900 0.103 0.000 1.403 267 G CA -1.014 44.164 45.100 0.129 0.000 0.954 267 G HN 0.774 nan 8.290 nan 0.000 0.500 268 M N 2.822 122.490 119.600 0.113 0.000 2.152 268 M HA 0.368 4.843 4.480 -0.009 0.000 0.354 268 M C -0.305 176.088 176.300 0.154 0.000 1.173 268 M CA -0.509 54.840 55.300 0.082 0.000 1.110 268 M CB -0.228 32.395 32.600 0.039 0.000 1.366 268 M HN 0.650 nan 8.290 nan 0.000 0.415 269 H N 2.927 121.998 119.070 0.002 0.000 2.790 269 H HA 0.251 4.801 4.556 -0.009 0.000 0.358 269 H C -0.536 174.793 175.328 0.001 0.000 1.103 269 H CA -0.557 55.488 56.048 -0.005 0.000 1.426 269 H CB 0.613 30.355 29.762 -0.034 0.000 1.424 269 H HN 0.790 nan 8.280 nan 0.000 0.599 270 C N 2.810 122.202 119.300 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 -0.441 27.523 27.740 0.373 0.000 2.038 270 C HN 0.830 nan 8.230 nan 0.000 0.457 271 H N 3.587 122.691 119.070 0.057 0.000 2.487 271 H HA 0.740 5.290 4.556 -0.009 0.000 0.333 271 H C 0.208 175.413 175.328 -0.206 0.000 1.114 271 H CA -0.333 55.681 56.048 -0.058 0.000 1.310 271 H CB 1.298 31.029 29.762 -0.052 0.000 1.462 271 H HN 0.834 nan 8.280 nan 0.000 0.516 272 M N 0.796 120.244 119.600 -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 -0.929 0.000 1.657 272 M HN 0.600 nan 8.290 nan 0.000 0.492 273 S N 1.378 116.413 115.700 -1.109 0.000 2.675 273 S HA 0.574 5.039 4.470 -0.009 0.000 0.297 273 S C -1.949 172.068 174.600 -0.971 0.000 1.035 273 S CA -0.945 56.268 58.200 -1.646 0.000 0.852 273 S CB 1.109 63.629 63.200 -1.135 0.000 1.051 273 S HN 1.115 nan 8.310 nan 0.000 0.451 274 L N 1.735 122.446 121.223 -0.854 0.000 2.334 274 L HA 1.115 5.449 4.340 -0.009 0.000 0.270 274 L C 0.291 177.128 176.870 -0.054 0.000 1.018 274 L CA -0.739 53.976 54.840 -0.209 0.000 0.811 274 L CB 0.897 42.951 42.059 -0.008 0.000 1.271 274 L HN 1.129 nan 8.230 nan 0.000 0.443 275 A N 0.444 123.254 122.820 -0.018 0.000 2.515 275 A HA 0.807 5.122 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 20.923 19.000 -0.024 0.000 1.307 275 A HN 0.614 nan 8.150 nan 0.000 0.408 276 K N 0.254 120.667 120.400 0.023 0.000 2.218 276 K HA 0.170 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 1.218 57.517 56.287 0.021 0.000 0.946 276 K CB -0.415 32.097 32.500 0.019 0.000 1.000 276 K HN 0.753 nan 8.250 nan 0.000 0.461 277 N N -0.882 117.823 118.700 0.009 0.000 2.335 277 N HA 0.055 4.789 4.740 -0.009 0.000 0.197 277 N C 0.660 176.174 175.510 0.006 0.000 1.045 277 N CA 1.168 54.222 53.050 0.007 0.000 0.928 277 N CB 0.242 38.731 38.487 0.004 0.000 1.118 277 N HN 0.338 nan 8.380 nan 0.000 0.471 278 G N 1.222 110.024 108.800 0.002 0.000 5.252 278 G HA2 0.204 4.158 3.960 -0.009 0.000 0.214 278 G HA3 0.204 4.158 3.960 -0.009 0.000 0.214 278 G C -0.830 174.066 174.900 -0.007 0.000 0.817 278 G CA -0.228 44.872 45.100 -0.000 0.000 0.715 278 G HN 0.258 nan 8.290 nan 0.000 0.480 279 T N -1.411 113.140 114.554 -0.006 0.000 2.949 279 T HA 0.421 4.765 4.350 -0.009 0.000 0.300 279 T C -0.439 174.261 174.700 -0.001 0.000 0.988 279 T CA -0.981 61.116 62.100 -0.005 0.000 0.993 279 T CB 0.948 69.817 68.868 0.002 0.000 0.984 279 T HN 0.332 nan 8.240 nan 0.000 0.442 280 N N 4.164 122.860 118.700 -0.007 0.000 2.558 280 N HA 0.209 4.943 4.740 -0.009 0.000 0.233 280 N C 1.032 176.583 175.510 0.069 0.000 1.038 280 N CA -1.098 51.956 53.050 0.006 0.000 0.934 280 N CB 0.845 39.299 38.487 -0.056 0.000 1.175 280 N HN 0.451 nan 8.380 nan 0.000 0.512 281 L N -1.108 120.171 121.223 0.094 0.000 2.922 281 L HA 0.039 4.373 4.340 -0.009 0.000 0.255 281 L C 0.221 177.166 176.870 0.126 0.000 1.165 281 L CA 0.639 55.532 54.840 0.088 0.000 0.875 281 L CB -1.992 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 -0.534 119.367 119.950 -0.082 0.000 2.714 282 F HA 0.265 4.787 4.527 -0.009 0.000 0.294 282 F C 1.884 177.637 175.800 -0.079 0.000 1.120 282 F CA -0.032 57.907 58.000 -0.100 0.000 1.398 282 F CB 0.158 39.055 39.000 -0.172 0.000 1.120 282 F HN 0.199 nan 8.300 nan 0.000 0.589 283 S N -0.888 114.862 115.700 0.082 0.000 2.661 283 S HA 0.670 5.135 4.470 -0.009 0.000 0.265 283 S C 0.344 174.946 174.600 0.004 0.000 1.225 283 S CA 0.362 58.575 58.200 0.021 0.000 0.986 283 S CB 0.662 63.863 63.200 0.001 0.000 1.008 283 S HN 0.545 nan 8.310 nan 0.000 0.565 284 G N 1.158 109.955 108.800 -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 -1.521 173.376 174.900 -0.005 0.000 1.335 284 G CA -0.026 45.072 45.100 -0.003 0.000 0.982 284 G HN 0.832 nan 8.290 nan 0.000 0.473 285 D N 0.174 120.576 120.400 0.005 0.000 2.549 285 D HA 0.500 5.135 4.640 -0.009 0.000 0.270 285 D C 0.146 176.465 176.300 0.032 0.000 1.181 285 D CA 0.326 54.333 54.000 0.012 0.000 1.070 285 D CB 1.559 42.369 40.800 0.016 0.000 1.154 285 D HN 1.549 nan 8.370 nan 0.000 0.602 286 K N -0.174 120.259 120.400 0.054 0.000 6.320 286 K HA -0.245 4.069 4.320 -0.009 0.000 0.744 286 K C -1.438 175.259 176.600 0.162 0.000 1.766 286 K CA -0.264 56.084 56.287 0.101 0.000 1.669 286 K CB -2.138 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 1.469 121.782 120.300 0.021 0.000 2.666 287 Y HA -0.188 4.356 4.550 -0.009 0.000 0.047 287 Y C 0.676 176.585 175.900 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 37.268 38.460 0.051 0.000 1.947 287 Y HN 1.885 nan 8.280 nan 0.000 0.279 288 A N 2.960 125.482 122.820 -0.498 0.000 2.783 288 A HA 0.149 4.463 4.320 -0.009 0.000 0.292 288 A C 2.486 179.927 177.584 -0.239 0.000 1.495 288 A CA 2.348 54.094 52.037 -0.485 0.000 0.787 288 A CB -1.890 16.571 19.000 -0.899 0.000 1.017 288 A HN 3.117 nan 8.150 nan 0.000 0.516 289 G N -2.251 106.471 108.800 -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 0.352 175.217 174.900 -0.058 0.000 1.199 289 G CA 0.169 45.225 45.100 -0.074 0.000 0.941 289 G HN 2.203 nan 8.290 nan 0.000 0.569 290 L N -1.988 119.208 121.223 -0.044 0.000 5.435 290 L HA 0.124 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 1.774 56.598 54.840 -0.027 0.000 1.213 290 L CB -0.856 41.179 42.059 -0.039 0.000 1.970 290 L HN 2.884 nan 8.230 nan 0.000 0.824 291 S N -2.270 113.416 115.700 -0.023 0.000 2.608 291 S HA 0.416 4.880 4.470 -0.009 0.000 0.285 291 S C -0.001 174.607 174.600 0.013 0.000 1.108 291 S CA -0.069 58.128 58.200 -0.004 0.000 0.858 291 S CB 1.592 64.781 63.200 -0.019 0.000 1.077 291 S HN 0.764 nan 8.310 nan 0.000 0.450 292 E N 1.491 121.740 120.200 0.083 0.000 2.351 292 E HA -0.333 4.012 4.350 -0.009 0.000 0.249 292 E C 1.893 178.702 176.600 0.348 0.000 1.062 292 E CA 2.958 59.510 56.400 0.253 0.000 1.066 292 E CB -0.415 29.390 29.700 0.175 0.000 0.955 292 E HN 0.658 nan 8.360 nan 0.000 0.504 293 Q N -0.640 119.225 119.800 0.110 0.000 2.045 293 Q HA -0.370 3.964 4.340 -0.009 0.000 0.215 293 Q C 2.179 178.122 176.000 -0.095 0.000 1.026 293 Q CA 2.214 58.003 55.803 -0.024 0.000 0.885 293 Q CB -0.958 27.692 28.738 -0.146 0.000 0.984 293 Q HN 0.480 nan 8.270 nan 0.000 0.414 294 A N 0.807 123.373 122.820 -0.424 0.000 1.881 294 A HA -0.254 4.061 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 2.189 53.810 52.037 -0.693 0.000 0.648 294 A CB -1.039 17.690 19.000 -0.451 0.000 0.832 294 A HN 0.315 nan 8.150 nan 0.000 0.455 295 L N -1.694 119.447 121.223 -0.138 0.000 2.034 295 L HA -0.296 4.039 4.340 -0.009 0.000 0.217 295 L C 2.543 179.258 176.870 -0.258 0.000 1.077 295 L CA 2.335 57.035 54.840 -0.234 0.000 0.769 295 L CB -1.180 40.737 42.059 -0.238 0.000 0.890 295 L HN 0.564 nan 8.230 nan 0.000 0.435 296 Y N -2.920 117.366 120.300 -0.024 0.000 2.207 296 Y HA -0.305 4.239 4.550 -0.009 0.000 0.287 296 Y C 2.448 178.350 175.900 0.004 0.000 1.156 296 Y CA 1.530 59.635 58.100 0.007 0.000 1.182 296 Y CB -0.766 37.702 38.460 0.014 0.000 0.979 296 Y HN 0.079 nan 8.280 nan 0.000 0.521 297 Y N 0.306 120.628 120.300 0.038 0.000 2.060 297 Y HA -0.290 4.254 4.550 -0.009 0.000 0.276 297 Y C 2.281 178.207 175.900 0.043 0.000 1.127 297 Y CA 1.860 59.993 58.100 0.055 0.000 1.104 297 Y CB -0.706 37.742 38.460 -0.019 0.000 0.983 297 Y HN -0.037 nan 8.280 nan 0.000 0.483 298 I N 0.387 121.063 120.570 0.176 0.000 2.290 298 I HA -0.387 3.777 4.170 -0.009 0.000 0.253 298 I C 2.537 178.665 176.117 0.018 0.000 1.112 298 I CA 1.720 63.061 61.300 0.069 0.000 1.377 298 I CB -1.209 36.714 38.000 -0.127 0.000 1.060 298 I HN 0.383 nan 8.210 nan 0.000 0.428 299 G N 0.266 109.039 108.800 -0.045 0.000 2.524 299 G HA2 -0.142 3.812 3.960 -0.009 0.000 0.215 299 G HA3 -0.142 3.812 3.960 -0.009 0.000 0.215 299 G C 1.812 176.677 174.900 -0.058 0.000 1.239 299 G CA 0.817 45.874 45.100 -0.071 0.000 0.798 299 G HN 0.489 nan 8.290 nan 0.000 0.557 300 G N 0.647 109.416 108.800 -0.051 0.000 2.649 300 G HA2 -0.296 3.658 3.960 -0.009 0.000 0.220 300 G HA3 -0.296 3.658 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 2.459 47.529 45.100 -0.051 0.000 0.777 300 G HN 0.451 nan 8.290 nan 0.000 0.602 301 V N 1.967 121.884 119.914 0.004 0.000 2.214 301 V HA -0.230 3.884 4.120 -0.009 0.000 0.244 301 V C 2.781 178.908 176.094 0.055 0.000 1.045 301 V CA 1.754 64.114 62.300 0.101 0.000 0.993 301 V CB -0.892 31.040 31.823 0.182 0.000 0.633 301 V HN 0.343 nan 8.190 nan 0.000 0.449 302 I N 0.192 120.796 120.570 0.056 0.000 2.182 302 I HA -0.378 3.786 4.170 -0.009 0.000 0.248 302 I C 2.539 178.594 176.117 -0.104 0.000 1.073 302 I CA 2.669 63.974 61.300 0.009 0.000 1.335 302 I CB -1.036 36.975 38.000 0.018 0.000 1.031 302 I HN 0.434 nan 8.210 nan 0.000 0.420 303 K N 0.998 121.267 120.400 -0.218 0.000 1.978 303 K HA -0.154 4.160 4.320 -0.009 0.000 0.214 303 K C 1.746 178.004 176.600 -0.570 0.000 1.049 303 K CA 1.561 57.580 56.287 -0.448 0.000 0.939 303 K CB -0.212 31.893 32.500 -0.660 0.000 0.721 303 K HN 0.462 nan 8.250 nan 0.000 0.441 304 H N -0.393 118.522 119.070 -0.257 0.000 2.568 304 H HA 0.328 4.878 4.556 -0.009 0.000 0.302 304 H C 1.265 176.505 175.328 -0.147 0.000 1.065 304 H CA 0.337 56.197 56.048 -0.313 0.000 1.140 304 H CB 0.216 29.486 29.762 -0.819 0.000 1.474 304 H HN 0.323 nan 8.280 nan 0.000 0.545 305 A N 2.169 124.973 122.820 -0.027 0.000 1.881 305 A HA -0.309 4.005 4.320 -0.009 0.000 0.219 305 A C 2.320 179.903 177.584 -0.002 0.000 1.215 305 A CA 1.919 53.970 52.037 0.024 0.000 0.648 305 A CB -0.304 18.678 19.000 -0.031 0.000 0.832 305 A HN 0.371 nan 8.150 nan 0.000 0.455 306 K N -0.672 119.713 120.400 -0.024 0.000 2.000 306 K HA -0.194 4.120 4.320 -0.009 0.000 0.218 306 K C 2.377 179.018 176.600 0.069 0.000 1.053 306 K CA 1.477 57.766 56.287 0.004 0.000 0.946 306 K CB -0.628 31.868 32.500 -0.006 0.000 0.723 306 K HN 0.475 nan 8.250 nan 0.000 0.446 307 A N 2.288 125.167 122.820 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 0.407 121.098 120.570 0.202 0.000 2.099 308 I HA -0.298 3.866 4.170 -0.009 0.000 0.239 308 I C 1.950 178.209 176.117 0.237 0.000 1.066 308 I CA 2.127 63.575 61.300 0.246 0.000 1.324 308 I CB -1.571 36.624 38.000 0.324 0.000 1.037 308 I HN 0.498 nan 8.210 nan 0.000 0.401 309 N N 2.647 121.476 118.700 0.214 0.000 2.588 309 N HA -0.110 4.624 4.740 -0.009 0.000 0.190 309 N C 1.516 177.167 175.510 0.234 0.000 1.094 309 N CA 1.345 54.517 53.050 0.203 0.000 0.921 309 N CB -0.610 37.892 38.487 0.023 0.000 0.959 309 N HN 0.480 nan 8.380 nan 0.000 0.448 310 A N 0.100 123.050 122.820 0.218 0.000 2.016 310 A HA 0.159 4.474 4.320 -0.009 0.000 0.217 310 A C 2.130 179.890 177.584 0.293 0.000 1.162 310 A CA 0.434 52.625 52.037 0.258 0.000 0.662 310 A CB -0.300 18.823 19.000 0.205 0.000 0.812 310 A HN 0.328 nan 8.150 nan 0.000 0.450 311 L N -1.641 119.679 121.223 0.161 0.000 2.221 311 L HA 0.138 4.472 4.340 -0.009 0.000 0.202 311 L C 1.855 178.773 176.870 0.080 0.000 1.074 311 L CA 1.151 56.002 54.840 0.019 0.000 0.795 311 L CB -0.111 41.885 42.059 -0.105 0.000 0.960 311 L HN 0.376 nan 8.230 nan 0.000 0.458 312 A N -0.243 122.656 122.820 0.131 0.000 2.965 312 A HA 0.323 4.637 4.320 -0.009 0.000 0.304 312 A C -0.324 177.342 177.584 0.137 0.000 1.214 312 A CA -0.118 51.987 52.037 0.114 0.000 0.977 312 A CB -0.278 18.801 19.000 0.132 0.000 1.127 312 A HN 0.401 nan 8.150 nan 0.000 0.572 313 N N 0.293 119.057 118.700 0.107 0.000 2.968 313 N HA 0.177 4.911 4.740 -0.009 0.000 0.192 313 N C -3.463 172.076 175.510 0.047 0.000 1.357 313 N CA -0.316 52.720 53.050 -0.022 0.000 1.069 313 N CB 1.241 39.606 38.487 -0.204 0.000 1.596 313 N HN 0.206 nan 8.380 nan 0.000 0.588 314 P HA 0.360 nan 4.420 nan 0.000 0.314 314 P C -0.478 176.890 177.300 0.113 0.000 1.306 314 P CA 0.155 63.350 63.100 0.157 0.000 0.782 314 P CB 0.231 32.029 31.700 0.163 0.000 1.337 315 T N -2.934 111.680 114.554 0.100 0.000 0.626 315 T HA -0.211 4.134 4.350 -0.009 0.000 0.764 315 T C 0.920 175.700 174.700 0.132 0.000 0.991 315 T CA 1.004 63.152 62.100 0.080 0.000 4.028 315 T CB -2.471 66.422 68.868 0.042 0.000 2.274 315 T HN 0.581 nan 8.240 nan 0.000 0.391 316 T N 3.574 118.222 114.554 0.157 0.000 2.575 316 T HA -0.449 3.896 4.350 -0.009 0.000 0.228 316 T C 1.709 176.523 174.700 0.189 0.000 1.332 316 T CA 2.774 64.982 62.100 0.180 0.000 1.074 316 T CB -1.143 67.768 68.868 0.072 0.000 0.806 316 T HN 0.998 nan 8.240 nan 0.000 0.475 317 N N -0.107 118.652 118.700 0.098 0.000 2.069 317 N HA -0.222 4.513 4.740 -0.009 0.000 0.196 317 N C 2.025 177.581 175.510 0.076 0.000 1.024 317 N CA 1.690 54.784 53.050 0.073 0.000 0.869 317 N CB -0.351 38.160 38.487 0.038 0.000 1.035 317 N HN 0.344 nan 8.380 nan 0.000 0.434 318 S N -0.733 114.992 115.700 0.042 0.000 2.406 318 S HA -0.265 4.200 4.470 -0.009 0.000 0.242 318 S C 1.393 175.883 174.600 -0.182 0.000 1.079 318 S CA 1.806 59.941 58.200 -0.107 0.000 1.133 318 S CB -0.615 62.446 63.200 -0.233 0.000 1.005 318 S HN 0.552 nan 8.310 nan 0.000 0.443 319 Y N 1.055 121.393 120.300 0.062 0.000 2.583 319 Y HA 0.186 4.730 4.550 -0.010 0.000 0.293 319 Y C 2.115 178.045 175.900 0.050 0.000 1.157 319 Y CA 0.472 58.602 58.100 0.051 0.000 1.315 319 Y CB -0.027 38.449 38.460 0.028 0.000 1.021 319 Y HN 0.235 nan 8.280 nan 0.000 0.536 320 K N 0.415 120.906 120.400 0.153 0.000 2.459 320 K HA -0.023 4.291 4.320 -0.009 0.000 0.193 320 K C 1.856 178.530 176.600 0.123 0.000 1.030 320 K CA 0.544 56.899 56.287 0.114 0.000 1.026 320 K CB 0.128 32.676 32.500 0.080 0.000 0.809 320 K HN 0.477 nan 8.250 nan 0.000 0.504 321 R N -0.067 120.502 120.500 0.114 0.000 2.167 321 R HA 0.095 4.429 4.340 -0.009 0.000 0.201 321 R C 1.175 177.548 176.300 0.122 0.000 1.024 321 R CA 0.194 56.367 56.100 0.123 0.000 1.053 321 R CB -0.333 30.033 30.300 0.109 0.000 0.987 321 R HN -0.056 nan 8.270 nan 0.000 0.493 322 L N 2.695 123.980 121.223 0.103 0.000 2.855 322 L HA 0.216 4.550 4.340 -0.009 0.000 0.245 322 L C -0.466 176.493 176.870 0.148 0.000 1.276 322 L CA -0.244 54.665 54.840 0.115 0.000 1.118 322 L CB 0.917 43.009 42.059 0.054 0.000 1.444 322 L HN 0.010 nan 8.230 nan 0.000 0.440 323 V N 0.904 120.901 119.914 0.139 0.000 2.546 323 V HA 0.227 4.341 4.120 -0.009 0.000 0.284 323 V C -1.774 174.397 176.094 0.129 0.000 1.050 323 V CA -1.661 60.714 62.300 0.125 0.000 0.981 323 V CB 1.324 33.221 31.823 0.123 0.000 0.990 323 V HN 0.159 nan 8.190 nan 0.000 0.474 324 P HA 0.073 nan 4.420 nan 0.000 0.256 324 P C 0.374 177.768 177.300 0.157 0.000 1.173 324 P CA 0.711 63.881 63.100 0.116 0.000 0.768 324 P CB 0.409 32.160 31.700 0.084 0.000 0.758 325 G N 2.152 111.082 108.800 0.217 0.000 3.157 325 G HA2 0.387 4.342 3.960 -0.009 0.000 0.206 325 G HA3 0.387 4.342 3.960 -0.009 0.000 0.206 325 G C -0.006 175.245 174.900 0.585 0.000 1.903 325 G CA 0.323 45.655 45.100 0.386 0.000 0.771 325 G HN 0.596 nan 8.290 nan 0.000 0.750 326 Y N -4.305 116.042 120.300 0.079 0.000 3.153 326 Y HA 0.202 4.746 4.550 -0.010 0.000 0.359 326 Y C 1.401 177.354 175.900 0.088 0.000 0.935 326 Y CA 0.562 58.713 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 0.268 nan 8.280 nan 0.000 0.486 327 E N 2.761 122.625 120.200 -0.560 0.000 2.079 327 E HA 0.384 4.728 4.350 -0.009 0.000 0.191 327 E C 1.041 177.580 176.600 -0.102 0.000 0.961 327 E CA 0.967 57.039 56.400 -0.546 0.000 0.823 327 E CB -0.062 29.273 29.700 -0.607 0.000 0.789 327 E HN 0.439 nan 8.360 nan 0.000 0.459 328 A N 3.719 126.556 122.820 0.028 0.000 2.492 328 A HA 0.184 4.498 4.320 -0.009 0.000 0.254 328 A C -2.140 175.511 177.584 0.111 0.000 1.091 328 A CA -0.822 51.278 52.037 0.106 0.000 0.768 328 A CB -0.134 18.959 19.000 0.155 0.000 1.028 328 A HN -0.022 nan 8.150 nan 0.000 0.498 329 P HA 0.229 nan 4.420 nan 0.000 0.245 329 P C 0.240 177.627 177.300 0.144 0.000 1.740 329 P CA -0.142 63.036 63.100 0.129 0.000 1.125 329 P CB 0.575 32.358 31.700 0.137 0.000 1.747 330 V N -0.365 119.614 119.914 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 -0.003 62.339 62.300 0.070 0.000 1.046 330 V CB -0.205 31.664 31.823 0.077 0.000 0.887 330 V HN 0.137 nan 8.190 nan 0.000 0.441 331 M N 1.605 121.244 119.600 0.065 0.000 2.242 331 M HA 0.432 4.906 4.480 -0.009 0.000 0.344 331 M C -0.717 175.614 176.300 0.050 0.000 1.140 331 M CA -0.138 55.188 55.300 0.044 0.000 1.160 331 M CB 1.373 33.998 32.600 0.042 0.000 1.491 331 M HN 0.164 nan 8.290 nan 0.000 0.459 332 L N 2.857 124.095 121.223 0.026 0.000 2.417 332 L HA 0.563 4.897 4.340 -0.009 0.000 0.258 332 L C 0.119 177.005 176.870 0.026 0.000 1.088 332 L CA 0.081 54.949 54.840 0.047 0.000 0.975 332 L CB -0.041 42.032 42.059 0.023 0.000 1.341 332 L HN 0.843 nan 8.230 nan 0.000 0.431 333 A N 1.344 124.186 122.820 0.037 0.000 2.529 333 A HA 0.908 5.222 4.320 -0.009 0.000 0.296 333 A C -1.765 175.847 177.584 0.047 0.000 1.205 333 A CA -0.521 51.478 52.037 -0.063 0.000 0.671 333 A CB 1.363 20.252 19.000 -0.185 0.000 1.301 333 A HN 0.363 nan 8.150 nan 0.000 0.450 334 Y N -2.937 117.379 120.300 0.026 0.000 2.553 334 Y HA 0.853 5.397 4.550 -0.009 0.000 0.347 334 Y C 0.464 176.434 175.900 0.117 0.000 1.019 334 Y CA -0.192 57.955 58.100 0.079 0.000 1.032 334 Y CB 1.845 40.360 38.460 0.090 0.000 1.284 334 Y HN 0.635 nan 8.280 nan 0.000 0.466 335 S N 0.427 116.310 115.700 0.304 0.000 3.050 335 S HA 0.409 4.873 4.470 -0.009 0.000 0.261 335 S C 0.832 175.559 174.600 0.212 0.000 1.057 335 S CA 0.662 59.005 58.200 0.239 0.000 1.012 335 S CB -0.276 62.978 63.200 0.091 0.000 0.919 335 S HN 1.984 nan 8.310 nan 0.000 0.429 336 A N 1.246 124.140 122.820 0.123 0.000 3.168 336 A HA -0.141 4.173 4.320 -0.009 0.000 0.249 336 A C 0.606 178.219 177.584 0.048 0.000 1.280 336 A CA 1.864 53.929 52.037 0.047 0.000 1.128 336 A CB -2.076 16.926 19.000 0.003 0.000 1.160 336 A HN 0.972 nan 8.150 nan 0.000 0.900 337 R N -3.329 117.210 120.500 0.064 0.000 4.837 337 R HA 0.201 4.536 4.340 -0.009 0.000 0.225 337 R C 0.252 176.584 176.300 0.053 0.000 0.896 337 R CA -0.109 56.024 56.100 0.054 0.000 0.587 337 R CB -0.632 29.698 30.300 0.049 0.000 2.075 337 R HN 0.802 nan 8.270 nan 0.000 0.355 338 N N 2.376 121.102 118.700 0.044 0.000 2.828 338 N HA -0.213 4.522 4.740 -0.009 0.000 0.277 338 N C 0.152 175.686 175.510 0.039 0.000 0.971 338 N CA 0.992 54.063 53.050 0.035 0.000 0.861 338 N CB 0.026 38.521 38.487 0.014 0.000 0.925 338 N HN 0.441 nan 8.380 nan 0.000 0.585 339 R N 0.784 121.309 120.500 0.042 0.000 3.564 339 R HA -0.070 4.264 4.340 -0.009 0.000 0.211 339 R C 1.113 177.442 176.300 0.048 0.000 0.862 339 R CA 1.298 57.424 56.100 0.043 0.000 1.169 339 R CB -1.026 29.294 30.300 0.033 0.000 0.784 339 R HN 0.398 nan 8.270 nan 0.000 0.444 340 S N -2.735 112.996 115.700 0.051 0.000 1.929 340 S HA -0.238 4.226 4.470 -0.009 0.000 0.234 340 S C 0.140 174.787 174.600 0.077 0.000 1.022 340 S CA 1.337 59.583 58.200 0.076 0.000 1.520 340 S CB -1.819 61.433 63.200 0.086 0.000 1.942 340 S HN 1.287 nan 8.310 nan 0.000 0.555 341 A N 1.862 124.721 122.820 0.065 0.000 2.410 341 A HA 0.586 4.900 4.320 -0.009 0.000 0.292 341 A C 1.170 178.812 177.584 0.097 0.000 1.232 341 A CA 0.809 52.885 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 1.363 nan 8.150 nan 0.000 0.530 342 S N 2.610 118.392 115.700 0.137 0.000 2.547 342 S HA 0.079 4.543 4.470 -0.009 0.000 0.235 342 S C 0.502 175.214 174.600 0.187 0.000 0.980 342 S CA 0.523 58.851 58.200 0.213 0.000 0.941 342 S CB -0.349 63.063 63.200 0.354 0.000 0.763 342 S HN 0.546 nan 8.310 nan 0.000 0.532 343 I N 1.705 122.372 120.570 0.161 0.000 2.439 343 I HA 0.451 4.616 4.170 -0.009 0.000 0.285 343 I C -0.264 175.941 176.117 0.146 0.000 1.021 343 I CA -0.446 60.950 61.300 0.160 0.000 1.091 343 I CB 1.807 39.945 38.000 0.229 0.000 1.242 343 I HN 0.139 nan 8.210 nan 0.000 0.439 344 R N 7.379 127.928 120.500 0.080 0.000 2.437 344 R HA 0.534 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 1.296 31.615 30.300 0.032 0.000 1.161 344 R HN 0.580 nan 8.270 nan 0.000 0.446 345 I N 3.781 124.376 120.570 0.042 0.000 2.310 345 I HA 0.444 4.609 4.170 -0.009 0.000 0.287 345 I C -2.476 173.601 176.117 -0.066 0.000 1.073 345 I CA -3.254 58.028 61.300 -0.030 0.000 1.216 345 I CB 0.257 38.247 38.000 -0.016 0.000 1.415 345 I HN 0.459 nan 8.210 nan 0.000 0.480 346 P HA 0.012 nan 4.420 nan 0.000 0.270 346 P C 0.613 177.854 177.300 -0.098 0.000 1.223 346 P CA 0.016 63.060 63.100 -0.093 0.000 0.785 346 P CB 1.523 33.134 31.700 -0.148 0.000 0.923 347 V N 2.376 122.246 119.914 -0.073 0.000 4.170 347 V HA -0.097 4.017 4.120 -0.009 0.000 0.295 347 V C 1.157 177.197 176.094 -0.091 0.000 1.025 347 V CA 1.784 64.037 62.300 -0.079 0.000 1.092 347 V CB 0.094 31.886 31.823 -0.053 0.000 1.173 347 V HN 0.567 nan 8.190 nan 0.000 0.466 348 V N -2.426 117.439 119.914 -0.082 0.000 4.732 348 V HA 0.773 4.887 4.120 -0.009 0.000 0.145 348 V C 1.033 177.083 176.094 -0.072 0.000 1.249 348 V CA 1.044 63.292 62.300 -0.086 0.000 1.164 348 V CB -0.544 31.222 31.823 -0.095 0.000 1.415 348 V HN 2.718 nan 8.190 nan 0.000 0.617 349 A N 0.797 123.579 122.820 -0.062 0.000 4.951 349 A HA -0.134 4.180 4.320 -0.009 0.000 0.255 349 A C 0.711 178.264 177.584 -0.052 0.000 2.318 349 A CA 0.833 52.840 52.037 -0.051 0.000 0.714 349 A CB -2.416 16.555 19.000 -0.048 0.000 1.005 349 A HN 2.163 nan 8.150 nan 0.000 0.316 350 S N 2.614 118.283 115.700 -0.052 0.000 2.555 350 S HA 0.385 4.850 4.470 -0.009 0.000 0.293 350 S C -0.890 173.672 174.600 -0.062 0.000 1.248 350 S CA -0.026 58.143 58.200 -0.052 0.000 1.096 350 S CB 0.592 63.760 63.200 -0.055 0.000 0.881 350 S HN 0.763 nan 8.310 nan 0.000 0.498 351 P HA -0.155 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 0.692 63.761 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 0.512 120.874 120.400 -0.062 0.000 2.144 352 K HA -0.123 4.192 4.320 -0.009 0.000 0.209 352 K C 1.176 177.712 176.600 -0.106 0.000 1.047 352 K CA 1.428 57.672 56.287 -0.071 0.000 0.927 352 K CB -0.573 31.890 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 -0.780 176.710 177.584 -0.156 0.000 1.152 353 A CA -0.667 51.267 52.037 -0.171 0.000 0.782 353 A CB 0.547 19.427 19.000 -0.200 0.000 1.108 353 A HN 0.054 nan 8.150 nan 0.000 0.469 354 R N 1.146 121.562 120.500 -0.141 0.000 2.514 354 R HA 0.825 5.159 4.340 -0.009 0.000 0.301 354 R C -0.234 175.977 176.300 -0.147 0.000 0.962 354 R CA -0.215 55.815 56.100 -0.117 0.000 0.882 354 R CB 0.757 31.017 30.300 -0.067 0.000 1.143 354 R HN 0.739 nan 8.270 nan 0.000 0.452 355 R N 3.052 123.449 120.500 -0.172 0.000 3.015 355 R HA 0.563 4.898 4.340 -0.009 0.000 0.258 355 R C -1.064 175.141 176.300 -0.159 0.000 1.172 355 R CA -0.864 55.097 56.100 -0.232 0.000 1.003 355 R CB 0.620 30.714 30.300 -0.343 0.000 1.326 355 R HN 0.330 nan 8.270 nan 0.000 0.449 356 I N 1.037 121.493 120.570 -0.191 0.000 2.447 356 I HA 0.315 4.480 4.170 -0.009 0.000 0.287 356 I C -0.919 175.139 176.117 -0.098 0.000 1.023 356 I CA -0.455 60.797 61.300 -0.080 0.000 1.083 356 I CB 1.779 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 6.472 126.637 120.200 -0.059 0.000 2.114 357 E HA 0.388 4.733 4.350 -0.009 0.000 0.266 357 E C -1.147 175.473 176.600 0.033 0.000 0.896 357 E CA -0.486 55.968 56.400 0.090 0.000 0.750 357 E CB 1.776 31.554 29.700 0.131 0.000 1.121 357 E HN 0.405 nan 8.360 nan 0.000 0.413 358 V N 4.758 124.681 119.914 0.014 0.000 2.311 358 V HA 0.542 4.657 4.120 -0.009 0.000 0.275 358 V C -1.101 174.833 176.094 -0.268 0.000 1.022 358 V CA -0.661 61.573 62.300 -0.111 0.000 0.830 358 V CB 0.557 32.305 31.823 -0.125 0.000 1.012 358 V HN 0.566 nan 8.190 nan 0.000 0.452 359 R N 6.563 126.918 120.500 -0.240 0.000 2.255 359 R HA 0.770 5.105 4.340 -0.009 0.000 0.326 359 R C -0.103 176.198 176.300 0.003 0.000 0.986 359 R CA -0.110 55.850 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 -2.450 117.554 119.950 0.090 0.000 2.093 360 F HA 0.258 4.779 4.527 -0.010 0.000 0.443 360 F C -2.376 173.459 175.800 0.058 0.000 0.870 360 F CA -0.911 57.132 58.000 0.072 0.000 0.787 360 F CB -0.436 38.603 39.000 0.065 0.000 1.238 360 F HN 0.253 nan 8.300 nan 0.000 0.522 361 P HA 0.192 nan 4.420 nan 0.000 0.266 361 P C -1.236 176.134 177.300 0.117 0.000 1.195 361 P CA 0.765 63.946 63.100 0.136 0.000 0.768 361 P CB 0.644 32.338 31.700 -0.011 0.000 0.838 362 D N 1.848 122.299 120.400 0.084 0.000 2.619 362 D HA 0.290 4.925 4.640 -0.009 0.000 0.241 362 D C -2.152 174.184 176.300 0.061 0.000 1.087 362 D CA -2.450 51.600 54.000 0.083 0.000 0.851 362 D CB 0.621 41.471 40.800 0.085 0.000 1.474 362 D HN 0.075 nan 8.370 nan 0.000 0.478 363 P HA -0.256 nan 4.420 nan 0.000 0.223 363 P C 0.719 178.043 177.300 0.041 0.000 1.138 363 P CA 1.142 64.298 63.100 0.094 0.000 0.787 363 P CB -0.100 31.793 31.700 0.323 0.000 0.752 364 A N -1.683 121.170 122.820 0.055 0.000 2.337 364 A HA 0.497 4.812 4.320 -0.009 0.000 0.227 364 A C 1.071 178.653 177.584 -0.003 0.000 1.259 364 A CA 0.188 52.252 52.037 0.045 0.000 0.870 364 A CB -0.262 18.785 19.000 0.079 0.000 0.927 364 A HN 0.270 nan 8.150 nan 0.000 0.497 365 A N 0.602 123.379 122.820 -0.072 0.000 2.330 365 A HA 0.580 4.894 4.320 -0.009 0.000 0.329 365 A C -0.565 176.907 177.584 -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 0.391 nan 8.150 nan 0.000 0.469 366 N N 2.177 120.796 118.700 -0.136 0.000 2.431 366 N HA 0.217 4.951 4.740 -0.009 0.000 0.265 366 N C -2.525 172.730 175.510 -0.425 0.000 1.184 366 N CA -1.864 51.055 53.050 -0.219 0.000 0.943 366 N CB 0.169 38.609 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 -0.876 0.000 1.150 367 P CA 1.490 63.889 63.100 -1.168 0.000 0.841 367 P CB -0.042 31.145 31.700 -0.855 0.000 0.784 368 Y N -0.690 119.427 120.300 -0.305 0.000 2.034 368 Y HA -0.229 4.315 4.550 -0.009 0.000 0.269 368 Y C 2.526 178.341 175.900 -0.142 0.000 1.125 368 Y CA 0.612 58.625 58.100 -0.146 0.000 1.097 368 Y CB -1.310 37.096 38.460 -0.090 0.000 0.978 368 Y HN -0.194 nan 8.280 nan 0.000 0.480 369 L N -0.598 120.656 121.223 0.052 0.000 1.971 369 L HA -0.340 3.994 4.340 -0.009 0.000 0.215 369 L C 2.835 179.722 176.870 0.029 0.000 1.072 369 L CA 1.529 56.410 54.840 0.069 0.000 0.758 369 L CB -1.296 40.771 42.059 0.014 0.000 0.889 369 L HN 0.549 nan 8.230 nan 0.000 0.433 370 C N 0.614 119.835 119.300 -0.132 0.000 2.359 370 C HA -0.281 4.174 4.460 -0.009 0.000 0.277 370 C C 2.758 177.718 174.990 -0.050 0.000 1.192 370 C CA 1.215 60.141 59.018 -0.154 0.000 1.759 370 C CB -1.138 26.373 27.740 -0.381 0.000 2.038 370 C HN 0.432 nan 8.230 nan 0.000 0.448 371 F N 1.507 121.327 119.950 -0.216 0.000 2.043 371 F HA -0.179 4.343 4.527 -0.009 0.000 0.297 371 F C 2.748 178.487 175.800 -0.101 0.000 1.121 371 F CA 1.320 58.996 58.000 -0.540 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 0.185 0.000 1.859 372 A HA -0.330 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 2.652 54.818 52.037 0.214 0.000 0.661 372 A CB -1.588 17.485 19.000 0.122 0.000 0.842 372 A HN 0.401 nan 8.150 nan 0.000 0.455 373 A N -1.310 121.697 122.820 0.310 0.000 1.927 373 A HA -0.132 4.183 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 54.230 52.037 0.288 0.000 0.639 373 A CB -0.650 18.449 19.000 0.164 0.000 0.820 373 A HN 0.490 nan 8.150 nan 0.000 0.451 374 L N -0.421 121.018 121.223 0.361 0.000 1.956 374 L HA -0.191 4.143 4.340 -0.009 0.000 0.216 374 L C 2.509 179.638 176.870 0.432 0.000 1.073 374 L CA 2.011 57.112 54.840 0.435 0.000 0.762 374 L CB -1.297 41.109 42.059 0.578 0.000 0.889 374 L HN 0.512 nan 8.230 nan 0.000 0.433 375 L N -1.132 120.420 121.223 0.548 0.000 1.951 375 L HA -0.327 4.007 4.340 -0.009 0.000 0.222 375 L C 2.617 179.662 176.870 0.293 0.000 1.078 375 L CA 2.091 57.234 54.840 0.505 0.000 0.778 375 L CB -0.484 41.899 42.059 0.540 0.000 0.893 375 L HN 0.319 nan 8.230 nan 0.000 0.436 376 M N -0.463 119.296 119.600 0.266 0.000 2.146 376 M HA -0.298 4.176 4.480 -0.009 0.000 0.251 376 M C 2.247 178.705 176.300 0.264 0.000 1.083 376 M CA 2.299 57.705 55.300 0.176 0.000 1.076 376 M CB -1.570 31.106 32.600 0.127 0.000 1.332 376 M HN 0.541 nan 8.290 nan 0.000 0.400 377 A N -0.812 122.206 122.820 0.329 0.000 1.831 377 A HA 0.147 4.462 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 1.753 53.917 52.037 0.212 0.000 0.604 377 A CB -1.630 17.427 19.000 0.094 0.000 0.878 377 A HN 0.475 nan 8.150 nan 0.000 0.450 378 G N 0.665 109.294 108.800 -0.285 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 -0.742 0.000 1.124 378 G CA 2.394 46.763 45.100 -1.218 0.000 0.747 378 G HN 1.039 nan 8.290 nan 0.000 0.644 379 L N -0.226 120.881 121.223 -0.194 0.000 2.162 379 L HA 0.285 4.619 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 2.146 57.054 54.840 0.113 0.000 0.778 379 L CB -1.301 40.931 42.059 0.287 0.000 0.928 379 L HN 0.252 nan 8.230 nan 0.000 0.446 380 D N 0.245 120.731 120.400 0.145 0.000 2.271 380 D HA -0.144 4.490 4.640 -0.009 0.000 0.207 380 D C 2.038 178.428 176.300 0.151 0.000 0.983 380 D CA 1.575 55.678 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 0.403 109.268 108.800 0.109 0.000 2.456 381 G HA2 -0.134 3.821 3.960 -0.009 0.000 0.213 381 G HA3 -0.134 3.821 3.960 -0.009 0.000 0.213 381 G C 1.622 176.663 174.900 0.236 0.000 1.215 381 G CA 0.414 45.592 45.100 0.131 0.000 0.805 381 G HN 0.276 nan 8.290 nan 0.000 0.537 382 I N 0.824 121.520 120.570 0.211 0.000 2.147 382 I HA -0.182 3.982 4.170 -0.009 0.000 0.245 382 I C 2.405 178.548 176.117 0.045 0.000 1.059 382 I CA 1.480 62.895 61.300 0.192 0.000 1.320 382 I CB -0.432 37.686 38.000 0.197 0.000 1.021 382 I HN 0.147 nan 8.210 nan 0.000 0.415 383 K N 1.119 121.576 120.400 0.095 0.000 2.345 383 K HA -0.126 4.188 4.320 -0.009 0.000 0.247 383 K C 0.680 177.319 176.600 0.065 0.000 0.935 383 K CA 0.449 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 0.455 nan 8.250 nan 0.000 0.677 384 N N 2.333 121.089 118.700 0.094 0.000 2.381 384 N HA -0.097 4.637 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 0.378 53.486 53.050 0.097 0.000 0.970 384 N CB 0.009 38.548 38.487 0.088 0.000 1.351 384 N HN 0.450 nan 8.380 nan 0.000 0.488 385 K N 1.766 122.271 120.400 0.176 0.000 1.783 385 K HA -0.346 3.969 4.320 -0.009 0.000 0.115 385 K C 0.087 177.008 176.600 0.535 0.000 1.071 385 K CA 1.303 57.823 56.287 0.387 0.000 0.377 385 K CB -1.058 31.585 32.500 0.238 0.000 0.613 385 K HN 0.539 nan 8.250 nan 0.000 0.922 386 I N 0.953 121.674 120.570 0.252 0.000 8.150 386 I HA -0.184 3.981 4.170 -0.009 0.000 0.126 386 I C -0.871 175.217 176.117 -0.049 0.000 1.852 386 I CA 1.654 63.012 61.300 0.097 0.000 2.037 386 I CB -0.235 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 8.861 127.829 119.070 -0.170 0.000 3.096 387 H HA 0.357 4.908 4.556 -0.009 0.000 0.335 387 H C -2.149 173.096 175.328 -0.138 0.000 0.990 387 H CA -1.299 54.587 56.048 -0.270 0.000 1.393 387 H CB 1.932 31.533 29.762 -0.267 0.000 1.742 387 H HN 0.389 nan 8.280 nan 0.000 0.501 388 P HA -0.261 nan 4.420 nan 0.000 0.221 388 P C 0.887 177.971 177.300 -0.361 0.000 1.107 388 P CA 2.599 65.489 63.100 -0.350 0.000 0.986 388 P CB 0.069 31.557 31.700 -0.353 0.000 0.774 389 G N -1.312 106.998 108.800 -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 -0.887 173.944 174.900 -0.114 0.000 1.186 389 G CA 0.011 44.946 45.100 -0.274 0.000 1.010 389 G HN 0.417 nan 8.290 nan 0.000 0.585 390 E N 2.448 122.557 120.200 -0.151 0.000 2.280 390 E HA 0.635 4.979 4.350 -0.009 0.000 0.264 390 E C -1.627 174.581 176.600 -0.654 0.000 1.064 390 E CA -1.145 55.094 56.400 -0.268 0.000 0.900 390 E CB 1.054 30.627 29.700 -0.212 0.000 1.123 390 E HN 0.481 nan 8.360 nan 0.000 0.418 391 P HA 0.052 nan 4.420 nan 0.000 0.277 391 P C 0.217 177.219 177.300 -0.497 0.000 1.271 391 P CA -0.425 62.036 63.100 -1.065 0.000 0.795 391 P CB 0.818 32.165 31.700 -0.589 0.000 1.101 392 M N 0.644 120.030 119.600 -0.356 0.000 2.214 392 M HA -0.078 4.397 4.480 -0.009 0.000 0.257 392 M C 0.450 176.675 176.300 -0.125 0.000 1.125 392 M CA 1.922 57.107 55.300 -0.192 0.000 1.099 392 M CB -2.089 30.437 32.600 -0.123 0.000 1.209 392 M HN 0.426 nan 8.290 nan 0.000 0.448 393 D N -0.603 119.756 120.400 -0.067 0.000 2.978 393 D HA -0.174 4.460 4.640 -0.009 0.000 0.205 393 D C -0.403 175.862 176.300 -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 0.421 120.773 120.400 -0.080 0.000 2.752 394 K HA 0.258 4.572 4.320 -0.009 0.000 0.199 394 K C -0.626 175.907 176.600 -0.112 0.000 1.069 394 K CA -0.733 55.483 56.287 -0.118 0.000 1.033 394 K CB 0.955 33.380 32.500 -0.124 0.000 1.229 394 K HN 0.033 nan 8.250 nan 0.000 0.572 395 N N 2.659 121.306 118.700 -0.088 0.000 2.357 395 N HA -0.106 4.628 4.740 -0.009 0.000 0.257 395 N C 1.374 176.898 175.510 0.023 0.000 1.250 395 N CA 0.094 53.146 53.050 0.004 0.000 0.862 395 N CB 0.442 38.989 38.487 0.100 0.000 1.066 395 N HN 0.602 nan 8.380 nan 0.000 0.468 396 L N 5.823 127.096 121.223 0.084 0.000 2.645 396 L HA -0.448 3.886 4.340 -0.009 0.000 0.241 396 L C 1.430 178.389 176.870 0.149 0.000 2.000 396 L CA 2.604 57.513 54.840 0.115 0.000 0.772 396 L CB -1.265 40.892 42.059 0.164 0.000 1.505 396 L HN 0.968 nan 8.230 nan 0.000 0.393 397 Y N 0.736 121.061 120.300 0.041 0.000 3.091 397 Y HA -0.291 4.254 4.550 -0.009 0.000 0.217 397 Y C -0.580 175.329 175.900 0.015 0.000 1.070 397 Y CA 0.398 58.516 58.100 0.029 0.000 1.389 397 Y CB -1.644 36.840 38.460 0.040 0.000 1.135 397 Y HN 0.435 nan 8.280 nan 0.000 0.684 398 D N 2.730 123.230 120.400 0.167 0.000 2.392 398 D HA 0.191 4.825 4.640 -0.009 0.000 0.228 398 D C 0.363 176.706 176.300 0.072 0.000 1.074 398 D CA -0.339 53.717 54.000 0.094 0.000 0.838 398 D CB 1.434 42.237 40.800 0.004 0.000 1.067 398 D HN 0.491 nan 8.370 nan 0.000 0.511 399 L N 4.386 125.656 121.223 0.078 0.000 4.037 399 L HA -0.249 4.085 4.340 -0.009 0.000 0.495 399 L C -1.584 175.310 176.870 0.041 0.000 1.050 399 L CA 0.139 55.009 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 0.278 nan 8.230 nan 0.000 0.733 400 P HA -0.360 nan 4.420 nan 0.000 0.231 400 P C -1.348 175.969 177.300 0.028 0.000 0.982 400 P CA 3.265 66.389 63.100 0.040 0.000 1.072 400 P CB -1.484 30.233 31.700 0.027 0.000 0.706 401 P HA -0.123 nan 4.420 nan 0.000 0.206 401 P C 0.699 178.006 177.300 0.010 0.000 1.085 401 P CA 0.792 63.898 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 -0.029 120.176 120.200 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 -1.003 28.704 29.700 0.012 0.000 1.228 402 E HN 0.352 nan 8.360 nan 0.000 0.393 403 E N -4.548 115.651 120.200 -0.003 0.000 3.760 403 E HA -0.377 3.967 4.350 -0.009 0.000 0.317 403 E C 1.076 177.672 176.600 -0.008 0.000 0.730 403 E CA 1.514 57.909 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 1.387 124.206 122.820 -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 2.477 54.517 52.037 0.005 0.000 0.636 404 A CB -0.529 18.484 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 0.007 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 -0.266 32.236 32.500 0.003 0.000 0.718 405 K HN 0.431 nan 8.250 nan 0.000 0.442 406 E N 1.190 121.385 120.200 -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 0.254 56.646 56.400 -0.013 0.000 0.801 406 E CB 0.002 29.693 29.700 -0.015 0.000 0.750 406 E HN 0.311 nan 8.360 nan 0.000 0.452 407 I N 3.162 123.722 120.570 -0.017 0.000 2.989 407 I HA -0.103 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 -0.986 60.302 61.300 -0.021 0.000 1.449 407 I CB 0.061 38.052 38.000 -0.015 0.000 1.325 407 I HN -0.042 nan 8.210 nan 0.000 0.557 408 P HA 0.052 nan 4.420 nan 0.000 0.263 408 P C -0.856 176.432 177.300 -0.021 0.000 1.195 408 P CA 0.134 63.217 63.100 -0.027 0.000 0.762 408 P CB 0.398 32.077 31.700 -0.034 0.000 0.799 409 Q N 1.550 121.335 119.800 -0.025 0.000 2.348 409 Q HA 0.236 4.571 4.340 -0.009 0.000 0.271 409 Q C 0.314 176.283 176.000 -0.052 0.000 1.067 409 Q CA -0.930 54.859 55.803 -0.024 0.000 0.839 409 Q CB 2.044 30.776 28.738 -0.010 0.000 1.354 409 Q HN 0.107 nan 8.270 nan 0.000 0.447 410 V N 1.796 121.671 119.914 -0.066 0.000 3.488 410 V HA -0.067 4.048 4.120 -0.009 0.000 0.286 410 V C 0.814 176.843 176.094 -0.108 0.000 1.206 410 V CA 1.562 63.765 62.300 -0.162 0.000 1.238 410 V CB -1.728 29.968 31.823 -0.211 0.000 1.004 410 V HN 0.940 nan 8.190 nan 0.000 0.445 411 A N -0.332 122.455 122.820 -0.055 0.000 2.816 411 A HA -0.174 4.140 4.320 -0.009 0.000 0.270 411 A C 1.204 178.793 177.584 0.009 0.000 1.413 411 A CA 0.647 52.668 52.037 -0.027 0.000 0.866 411 A CB -2.271 16.717 19.000 -0.021 0.000 1.032 411 A HN 1.610 nan 8.150 nan 0.000 0.642 412 G N -0.703 108.128 108.800 0.052 0.000 2.115 412 G HA2 0.476 4.430 3.960 -0.009 0.000 0.244 412 G HA3 0.476 4.430 3.960 -0.009 0.000 0.244 412 G C 0.458 175.244 174.900 -0.191 0.000 1.105 412 G CA 1.112 46.282 45.100 0.116 0.000 0.893 412 G HN 2.104 nan 8.290 nan 0.000 0.443 413 S N 1.415 116.644 115.700 -0.785 0.000 3.573 413 S HA -0.171 4.293 4.470 -0.009 0.000 0.853 413 S C 0.956 174.968 174.600 -0.980 0.000 0.417 413 S CA 0.033 57.653 58.200 -0.966 0.000 1.418 413 S CB -1.562 61.429 63.200 -0.348 0.000 0.841 413 S HN 1.054 nan 8.310 nan 0.000 1.109 414 L N 1.841 122.329 121.223 -1.225 0.000 2.199 414 L HA -0.405 3.929 4.340 -0.009 0.000 0.248 414 L C 2.576 179.316 176.870 -0.218 0.000 1.116 414 L CA 2.873 57.456 54.840 -0.428 0.000 0.843 414 L CB -0.508 41.528 42.059 -0.038 0.000 0.961 414 L HN 0.978 nan 8.230 nan 0.000 0.441 415 E N -0.410 119.699 120.200 -0.152 0.000 2.246 415 E HA -0.423 3.921 4.350 -0.009 0.000 0.232 415 E C 1.830 178.376 176.600 -0.090 0.000 1.087 415 E CA 2.587 58.931 56.400 -0.094 0.000 0.964 415 E CB -0.428 29.221 29.700 -0.086 0.000 0.827 415 E HN 0.623 nan 8.360 nan 0.000 0.476 416 E N -0.313 119.809 120.200 -0.131 0.000 2.048 416 E HA -0.316 4.029 4.350 -0.009 0.000 0.202 416 E C 2.006 178.566 176.600 -0.067 0.000 1.021 416 E CA 1.809 58.145 56.400 -0.105 0.000 0.825 416 E CB -0.445 29.171 29.700 -0.139 0.000 0.756 416 E HN 0.431 nan 8.360 nan 0.000 0.454 417 A N 1.277 124.042 122.820 -0.091 0.000 1.883 417 A HA -0.204 4.111 4.320 -0.009 0.000 0.217 417 A C 2.326 179.942 177.584 0.052 0.000 1.186 417 A CA 1.511 53.557 52.037 0.015 0.000 0.624 417 A CB -0.870 18.194 19.000 0.107 0.000 0.822 417 A HN 0.424 nan 8.150 nan 0.000 0.444 418 L N -0.575 120.669 121.223 0.035 0.000 1.997 418 L HA -0.310 4.025 4.340 -0.009 0.000 0.216 418 L C 2.383 179.280 176.870 0.045 0.000 1.074 418 L CA 2.537 57.409 54.840 0.053 0.000 0.763 418 L CB -1.226 40.842 42.059 0.015 0.000 0.890 418 L HN 0.496 nan 8.230 nan 0.000 0.434 419 N N -0.239 118.471 118.700 0.017 0.000 2.005 419 N HA -0.217 4.517 4.740 -0.009 0.000 0.199 419 N C 1.829 177.358 175.510 0.032 0.000 1.054 419 N CA 1.994 55.053 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 0.398 nan 8.380 nan 0.000 0.428 420 A N 1.175 124.015 122.820 0.033 0.000 1.887 420 A HA -0.305 4.009 4.320 -0.009 0.000 0.225 420 A C 2.220 179.850 177.584 0.078 0.000 1.464 420 A CA 2.300 54.368 52.037 0.052 0.000 0.717 420 A CB -1.461 17.572 19.000 0.056 0.000 0.848 420 A HN 0.439 nan 8.150 nan 0.000 0.477 421 L N -0.834 120.441 121.223 0.086 0.000 2.051 421 L HA -0.291 4.044 4.340 -0.009 0.000 0.214 421 L C 2.324 179.225 176.870 0.051 0.000 1.076 421 L CA 2.637 57.523 54.840 0.078 0.000 0.758 421 L CB -0.476 41.628 42.059 0.074 0.000 0.890 421 L HN 0.634 nan 8.230 nan 0.000 0.433 422 D N -0.661 119.769 120.400 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 0.217 121.470 121.223 0.050 0.000 2.145 423 L HA 0.072 4.406 4.340 -0.009 0.000 0.201 423 L C 2.082 179.005 176.870 0.089 0.000 1.075 423 L CA 1.029 55.904 54.840 0.058 0.000 0.773 423 L CB -0.893 41.197 42.059 0.052 0.000 0.936 423 L HN -0.029 nan 8.230 nan 0.000 0.451 424 D N -0.293 120.186 120.400 0.132 0.000 2.221 424 D HA -0.171 4.464 4.640 -0.009 0.000 0.204 424 D C 1.742 178.156 176.300 0.190 0.000 0.982 424 D CA 0.291 54.436 54.000 0.240 0.000 0.857 424 D CB 0.201 41.216 40.800 0.359 0.000 0.934 424 D HN 0.022 nan 8.370 nan 0.000 0.475 425 R N 0.648 121.170 120.500 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 1.739 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 0.303 nan 8.270 nan 0.000 0.234 426 E N -0.220 119.960 120.200 -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 -1.121 28.649 29.700 0.116 0.000 0.901 426 E HN 0.610 nan 8.360 nan 0.000 0.537 427 F N 0.092 119.963 119.950 -0.133 0.000 2.304 427 F HA -0.214 4.307 4.527 -0.010 0.000 0.301 427 F C 1.866 177.570 175.800 -0.159 0.000 1.052 427 F CA 0.818 58.707 58.000 -0.184 0.000 1.389 427 F CB -0.246 38.487 39.000 -0.446 0.000 1.081 427 F HN 0.026 nan 8.300 nan 0.000 0.538 428 L N 0.920 121.380 121.223 -1.271 0.000 2.062 428 L HA 0.036 4.370 4.340 -0.009 0.000 0.202 428 L C 2.575 179.303 176.870 -0.237 0.000 1.079 428 L CA 1.442 55.738 54.840 -0.907 0.000 0.755 428 L CB -1.598 39.744 42.059 -1.195 0.000 0.913 428 L HN 0.122 nan 8.230 nan 0.000 0.445 429 K N -0.022 120.255 120.400 -0.205 0.000 2.242 429 K HA -0.146 4.168 4.320 -0.009 0.000 0.206 429 K C 0.680 177.255 176.600 -0.042 0.000 1.045 429 K CA 0.954 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 -0.066 122.702 122.820 -0.086 0.000 2.438 430 A HA 0.422 4.736 4.320 -0.009 0.000 0.280 430 A C 0.989 178.511 177.584 -0.103 0.000 1.160 430 A CA 0.477 52.489 52.037 -0.042 0.000 0.821 430 A CB -0.214 18.778 19.000 -0.012 0.000 1.101 430 A HN 0.511 nan 8.150 nan 0.000 0.515 431 G N 1.264 110.102 108.800 0.065 0.000 2.391 431 G HA2 0.216 4.171 3.960 -0.009 0.000 0.204 431 G HA3 0.216 4.171 3.960 -0.009 0.000 0.204 431 G C 1.415 176.381 174.900 0.110 0.000 1.012 431 G CA 0.854 46.079 45.100 0.207 0.000 0.651 431 G HN 2.556 nan 8.290 nan 0.000 0.494 432 G N -1.388 107.416 108.800 0.006 0.000 2.278 432 G HA2 0.093 4.048 3.960 -0.009 0.000 0.210 432 G HA3 0.093 4.048 3.960 -0.009 0.000 0.210 432 G C 1.080 175.935 174.900 -0.075 0.000 1.000 432 G CA 1.151 46.247 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 0.536 4.650 4.120 -0.009 0.000 0.252 433 V C -0.146 175.786 176.094 -0.269 0.000 1.043 433 V CA 0.738 62.866 62.300 -0.286 0.000 1.149 433 V CB -1.671 29.984 31.823 -0.280 0.000 1.143 433 V HN 1.083 nan 8.190 nan 0.000 0.478 434 F N 2.816 122.693 119.950 -0.121 0.000 2.164 434 F HA -0.092 4.430 4.527 -0.010 0.000 0.530 434 F C 0.307 176.051 175.800 -0.093 0.000 1.300 434 F CA 0.293 58.217 58.000 -0.127 0.000 1.698 434 F CB -1.316 37.563 39.000 -0.202 0.000 2.723 434 F HN 0.520 nan 8.300 nan 0.000 0.722 435 T N 2.734 117.366 114.554 0.131 0.000 2.874 435 T HA 0.243 4.587 4.350 -0.009 0.000 0.281 435 T C 1.011 175.767 174.700 0.093 0.000 0.994 435 T CA -0.499 61.652 62.100 0.084 0.000 1.015 435 T CB 1.347 70.253 68.868 0.063 0.000 1.028 435 T HN 0.450 nan 8.240 nan 0.000 0.523 436 D N 0.728 121.164 120.400 0.060 0.000 2.087 436 D HA -0.118 4.516 4.640 -0.009 0.000 0.192 436 D C 2.040 178.376 176.300 0.060 0.000 0.993 436 D CA 1.175 55.203 54.000 0.047 0.000 0.828 436 D CB -0.052 40.771 40.800 0.038 0.000 0.968 436 D HN 0.489 nan 8.370 nan 0.000 0.448 437 E N 0.917 121.156 120.200 0.065 0.000 2.081 437 E HA -0.322 4.023 4.350 -0.009 0.000 0.235 437 E C 2.044 178.697 176.600 0.089 0.000 1.043 437 E CA 1.384 57.825 56.400 0.069 0.000 0.924 437 E CB -1.052 28.692 29.700 0.073 0.000 0.821 437 E HN 0.233 nan 8.360 nan 0.000 0.517 438 A N 1.980 124.863 122.820 0.106 0.000 1.883 438 A HA -0.329 3.985 4.320 -0.009 0.000 0.232 438 A C 2.321 180.014 177.584 0.182 0.000 1.671 438 A CA 2.817 54.946 52.037 0.152 0.000 0.748 438 A CB -1.203 17.917 19.000 0.200 0.000 0.850 438 A HN 0.355 nan 8.150 nan 0.000 0.488 439 I N -0.313 120.347 120.570 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 63.778 61.300 0.071 0.000 1.306 439 I CB -1.686 36.305 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 2.177 178.524 176.300 0.078 0.000 0.995 440 D CA 1.901 55.943 54.000 0.070 0.000 0.860 440 D CB -0.588 40.242 40.800 0.050 0.000 1.016 440 D HN 0.336 nan 8.370 nan 0.000 0.452 441 A N 0.335 123.197 122.820 0.070 0.000 1.906 441 A HA -0.335 3.979 4.320 -0.009 0.000 0.222 441 A C 2.241 179.866 177.584 0.068 0.000 1.282 441 A CA 2.547 54.613 52.037 0.049 0.000 0.675 441 A CB -1.615 17.411 19.000 0.044 0.000 0.838 441 A HN 0.472 nan 8.150 nan 0.000 0.469 442 Y N 0.654 120.965 120.300 0.019 0.000 1.974 442 Y HA -0.335 4.209 4.550 -0.009 0.000 0.255 442 Y C 2.243 178.153 175.900 0.016 0.000 1.125 442 Y CA 2.192 60.308 58.100 0.026 0.000 1.085 442 Y CB -0.391 38.094 38.460 0.041 0.000 0.957 442 Y HN 0.340 nan 8.280 nan 0.000 0.484 443 I N 0.631 121.254 120.570 0.087 0.000 2.345 443 I HA -0.518 3.647 4.170 -0.009 0.000 0.228 443 I C 2.688 178.727 176.117 -0.130 0.000 0.960 443 I CA 2.134 63.415 61.300 -0.032 0.000 1.262 443 I CB -2.047 35.987 38.000 0.057 0.000 0.969 443 I HN 0.552 nan 8.210 nan 0.000 0.385 444 A N 0.438 123.223 122.820 -0.059 0.000 2.001 444 A HA -0.266 4.048 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 2.285 54.290 52.037 -0.054 0.000 0.667 444 A CB -0.971 18.014 19.000 -0.026 0.000 0.823 444 A HN 0.515 nan 8.150 nan 0.000 0.473 445 L N -1.805 119.333 121.223 -0.142 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 1.062 55.809 54.840 -0.155 0.000 0.756 445 L CB -0.458 41.488 42.059 -0.188 0.000 0.900 445 L HN 0.264 nan 8.230 nan 0.000 0.440 446 R N 0.065 120.391 120.500 -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 1.213 57.181 56.100 -0.220 0.000 0.975 446 R CB -1.310 28.811 30.300 -0.298 0.000 0.871 446 R HN 0.219 nan 8.270 nan 0.000 0.450 447 R N 1.306 121.737 120.500 -0.114 0.000 2.132 447 R HA -0.130 4.204 4.340 -0.009 0.000 0.233 447 R C 2.109 178.378 176.300 -0.052 0.000 1.125 447 R CA 2.033 58.094 56.100 -0.066 0.000 0.914 447 R CB -0.753 29.515 30.300 -0.053 0.000 0.845 447 R HN 0.483 nan 8.270 nan 0.000 0.431 448 E N 0.176 120.345 120.200 -0.051 0.000 2.082 448 E HA -0.302 4.042 4.350 -0.009 0.000 0.215 448 E C 1.859 178.440 176.600 -0.031 0.000 1.048 448 E CA 2.232 58.611 56.400 -0.036 0.000 0.869 448 E CB -0.308 29.371 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 -0.292 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 1.641 58.026 56.400 -0.025 0.000 0.825 449 E CB -0.406 29.279 29.700 -0.025 0.000 0.756 449 E HN 0.304 nan 8.360 nan 0.000 0.454 450 D N 1.110 121.496 120.400 -0.022 0.000 2.170 450 D HA -0.229 4.405 4.640 -0.009 0.000 0.193 450 D C 1.503 177.792 176.300 -0.018 0.000 1.004 450 D CA 1.979 55.968 54.000 -0.018 0.000 0.860 450 D CB -0.052 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 -0.733 119.655 120.400 -0.020 0.000 2.077 451 D HA -0.149 4.485 4.640 -0.009 0.000 0.197 451 D C 2.053 178.346 176.300 -0.011 0.000 0.983 451 D CA 1.218 55.208 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 1.031 121.525 120.500 -0.010 0.000 2.159 452 R HA -0.201 4.133 4.340 -0.009 0.000 0.252 452 R C 1.997 178.294 176.300 -0.005 0.000 1.144 452 R CA 1.704 57.801 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 1.053 120.963 119.914 -0.008 0.000 2.261 453 V HA -0.300 3.815 4.120 -0.009 0.000 0.246 453 V C 2.453 178.549 176.094 0.002 0.000 1.047 453 V CA 2.538 64.836 62.300 -0.004 0.000 1.015 453 V CB -0.633 31.189 31.823 -0.002 0.000 0.642 453 V HN 0.576 nan 8.190 nan 0.000 0.446 454 R N 0.184 120.682 120.500 -0.003 0.000 2.115 454 R HA 0.007 4.341 4.340 -0.009 0.000 0.226 454 R C 1.926 178.224 176.300 -0.003 0.000 1.100 454 R CA 1.368 57.465 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 1.110 120.708 119.600 -0.003 0.000 2.213 455 M HA -0.023 4.451 4.480 -0.009 0.000 0.263 455 M C 0.115 176.421 176.300 0.009 0.000 1.062 455 M CA 1.242 56.542 55.300 0.000 0.000 1.105 455 M CB -0.190 32.411 32.600 0.001 0.000 1.385 455 M HN 0.030 nan 8.290 nan 0.000 0.417 456 T N 3.197 117.759 114.554 0.012 0.000 2.752 456 T HA 0.220 4.564 4.350 -0.009 0.000 0.295 456 T C -2.213 172.505 174.700 0.029 0.000 0.923 456 T CA -1.125 60.989 62.100 0.023 0.000 1.112 456 T CB 0.157 69.035 68.868 0.017 0.000 0.884 456 T HN 0.101 nan 8.240 nan 0.000 0.525 457 P HA 0.112 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 -0.290 62.820 63.100 0.016 0.000 0.776 457 P CB 0.459 32.141 31.700 -0.031 0.000 0.881 458 H N 3.940 122.976 119.070 -0.057 0.000 2.527 458 H HA 0.193 4.743 4.556 -0.009 0.000 0.321 458 H C -1.336 173.996 175.328 0.006 0.000 1.087 458 H CA -1.915 54.119 56.048 -0.023 0.000 1.337 458 H CB 1.113 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 1.606 179.138 177.300 0.387 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 -0.112 120.090 119.914 0.481 0.000 2.282 460 V HA -0.298 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 2.121 64.488 62.300 0.112 0.000 1.032 460 V CB -1.305 30.439 31.823 -0.131 0.000 0.645 460 V HN 0.191 nan 8.190 nan 0.000 0.447 461 E N -0.737 119.419 120.200 -0.072 0.000 2.169 461 E HA -0.286 4.059 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 58.359 56.400 -0.143 0.000 0.817 461 E CB -0.303 29.268 29.700 -0.214 0.000 0.736 461 E HN 0.681 nan 8.360 nan 0.000 0.462 462 F N 0.961 120.963 119.950 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 0.039 0.000 1.001 462 F HN -0.040 nan 8.300 nan 0.000 0.479 463 E N 0.793 121.079 120.200 0.144 0.000 2.045 463 E HA -0.269 4.076 4.350 -0.009 0.000 0.212 463 E C 2.315 178.865 176.600 -0.082 0.000 1.039 463 E CA 2.228 58.642 56.400 0.023 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 -2.011 119.083 121.223 -0.215 0.000 2.102 464 L HA -0.024 4.311 4.340 -0.009 0.000 0.202 464 L C 2.209 178.479 176.870 -1.001 0.000 1.076 464 L CA 1.339 55.825 54.840 -0.589 0.000 0.761 464 L CB -0.992 40.718 42.059 -0.581 0.000 0.921 464 L HN 0.023 nan 8.230 nan 0.000 0.444 465 Y N -0.856 119.467 120.300 0.038 0.000 2.523 465 Y HA -0.008 4.537 4.550 -0.009 0.000 0.279 465 Y C 2.443 178.406 175.900 0.104 0.000 1.139 465 Y CA -0.073 58.048 58.100 0.034 0.000 1.296 465 Y CB -0.771 37.666 38.460 -0.039 0.000 1.045 465 Y HN 0.147 nan 8.280 nan 0.000 0.538 466 Y N 0.586 120.947 120.300 0.102 0.000 2.026 466 Y HA -0.263 4.282 4.550 -0.008 0.000 0.253 466 Y C 1.819 177.793 175.900 0.123 0.000 1.098 466 Y CA 1.940 60.144 58.100 0.173 0.000 1.074 466 Y CB -0.563 38.029 38.460 0.219 0.000 0.971 466 Y HN -0.197 nan 8.280 nan 0.000 0.482 467 S N 1.021 116.925 115.700 0.340 0.000 4.027 467 S HA 0.173 4.638 4.470 -0.009 0.000 0.188 467 S C -0.232 174.415 174.600 0.079 0.000 1.230 467 S CA 0.023 58.319 58.200 0.161 0.000 0.920 467 S CB -1.295 62.039 63.200 0.224 0.000 1.577 467 S HN 0.334 nan 8.310 nan 0.000 0.445 468 V N 0.000 119.936 119.914 0.037 0.000 2.409 468 V HA 0.000 4.114 4.120 -0.009 0.000 0.244 468 V CA 0.000 62.342 62.300 0.070 0.000 1.235 468 V CB 0.000 31.901 31.823 0.130 0.000 1.184 468 V HN 0.000 nan 8.190 nan 0.000 0.556