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_J DATA FIRST_RESID 1 DATA SEQUENCE SAEHVLTMLN EHEVKFVDLR FTDTKGKEQH VTIPAHQVNA EFFEEGKMFD DATA SEQUENCE GSSIGGWKGI NESDMVLMPD ASTAVIDPFF ADSTLIIRCD ILEPGTLQGY DATA SEQUENCE DRDPRSIAKR AEDYLRATGI ADTVLFGPEP EFFLFDDIRF GASISGSHVA DATA SEQUENCE IDDIEGAWNS STKYEGGNKG HRPGVKGGYF PVPPVDSAQD IRSEMCLVME DATA SEQUENCE QMGLVVEAHH HEVATAGQNE VATRFNTMTK KADEIQIYKY VVHNVAHRFG DATA SEQUENCE KTATFMPKPM FGDNGSGMHC HMSLAKNGTN LFSGDKYAGL SEQALYYIGG DATA SEQUENCE VIKHAKAINA LANPTTNSYK RLVPGYEAPV MLAYSARNRS ASIRIPVVAS DATA SEQUENCE PKARRIEVRF PDPAANPYLC FAALLMAGLD GIKNKIHPGE PMDKNLYDLP DATA SEQUENCE PEEAKEIPQV AGSLEEALNA LDLDREFLKA GGVFTDEAID AYIALRREED DATA SEQUENCE DRVRMTPHPV EFELYYSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.544 174.600 -0.093 0.000 1.055 1 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 2 A N 1.214 123.842 122.820 -0.319 0.000 1.872 2 A HA 0.097 4.411 4.320 -0.009 0.000 0.214 2 A C 1.802 179.144 177.584 -0.403 0.000 1.187 2 A CA 1.757 53.319 52.037 -0.791 0.000 0.614 2 A CB -1.247 17.112 19.000 -1.069 0.000 0.826 2 A HN 0.813 nan 8.150 nan 0.000 0.442 3 E N -0.214 119.855 120.200 -0.218 0.000 2.136 3 E HA -0.287 4.058 4.350 -0.009 0.000 0.202 3 E C 1.726 178.289 176.600 -0.060 0.000 1.019 3 E CA 1.987 58.328 56.400 -0.098 0.000 0.819 3 E CB -0.681 28.996 29.700 -0.039 0.000 0.739 3 E HN 0.856 nan 8.360 nan 0.000 0.458 4 H N 0.513 119.507 119.070 -0.127 0.000 2.267 4 H HA -0.046 4.504 4.556 -0.009 0.000 0.302 4 H C 2.223 177.512 175.328 -0.065 0.000 1.056 4 H CA 1.961 57.960 56.048 -0.081 0.000 1.269 4 H CB -0.612 29.109 29.762 -0.068 0.000 1.385 4 H HN -0.061 nan 8.280 nan 0.000 0.501 5 V N 0.953 120.776 119.914 -0.152 0.000 2.257 5 V HA -0.371 3.744 4.120 -0.009 0.000 0.257 5 V C 2.808 178.800 176.094 -0.171 0.000 1.077 5 V CA 2.004 64.220 62.300 -0.139 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 0.291 121.409 121.223 -0.176 0.000 1.997 6 L HA -0.293 4.041 4.340 -0.009 0.000 0.227 6 L C 2.829 179.632 176.870 -0.113 0.000 1.087 6 L CA 3.235 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 -2.390 112.056 114.554 -0.181 0.000 2.502 7 T HA -0.378 3.967 4.350 -0.009 0.000 0.258 7 T C 1.909 176.519 174.700 -0.150 0.000 1.146 7 T CA 2.200 64.204 62.100 -0.160 0.000 1.208 7 T CB -0.665 68.127 68.868 -0.126 0.000 0.864 7 T HN 0.283 nan 8.240 nan 0.000 0.402 8 M N 0.102 119.548 119.600 -0.257 0.000 2.211 8 M HA -0.217 4.257 4.480 -0.009 0.000 0.244 8 M C 2.087 178.434 176.300 0.078 0.000 1.077 8 M CA 2.030 57.285 55.300 -0.074 0.000 1.053 8 M CB -0.515 32.001 32.600 -0.140 0.000 1.347 8 M HN 0.351 nan 8.290 nan 0.000 0.395 9 L N 0.514 121.741 121.223 0.005 0.000 2.079 9 L HA -0.255 4.079 4.340 -0.009 0.000 0.210 9 L C 2.009 178.897 176.870 0.030 0.000 1.081 9 L CA 1.950 56.812 54.840 0.036 0.000 0.752 9 L CB -1.185 40.893 42.059 0.031 0.000 0.896 9 L HN 0.492 nan 8.230 nan 0.000 0.433 10 N N -1.560 117.136 118.700 -0.006 0.000 2.432 10 N HA -0.101 4.633 4.740 -0.009 0.000 0.174 10 N C 1.606 177.081 175.510 -0.059 0.000 1.037 10 N CA 0.205 53.241 53.050 -0.023 0.000 0.892 10 N CB 0.066 38.535 38.487 -0.030 0.000 1.049 10 N HN 0.140 nan 8.380 nan 0.000 0.442 11 E N 1.448 121.592 120.200 -0.094 0.000 2.136 11 E HA -0.190 4.154 4.350 -0.009 0.000 0.202 11 E C 1.179 177.547 176.600 -0.386 0.000 1.019 11 E CA 1.572 57.812 56.400 -0.267 0.000 0.819 11 E CB -0.217 29.302 29.700 -0.301 0.000 0.739 11 E HN 0.578 nan 8.360 nan 0.000 0.458 12 H N -2.459 116.594 119.070 -0.029 0.000 2.827 12 H HA 0.213 4.763 4.556 -0.009 0.000 0.269 12 H C 0.741 176.057 175.328 -0.020 0.000 1.031 12 H CA 0.623 56.659 56.048 -0.021 0.000 1.202 12 H CB 1.271 31.022 29.762 -0.018 0.000 1.511 12 H HN -0.028 nan 8.280 nan 0.000 0.517 13 E N -0.084 120.154 120.200 0.064 0.000 3.859 13 E HA -0.220 4.124 4.350 -0.009 0.000 0.180 13 E C 0.365 176.978 176.600 0.020 0.000 1.098 13 E CA 1.350 57.767 56.400 0.028 0.000 2.483 13 E CB -1.114 28.604 29.700 0.030 0.000 1.694 13 E HN 0.220 nan 8.360 nan 0.000 0.488 14 V N 0.914 120.845 119.914 0.029 0.000 3.855 14 V HA -0.001 4.113 4.120 -0.009 0.000 0.547 14 V C -1.023 175.028 176.094 -0.072 0.000 0.694 14 V CA 1.843 64.141 62.300 -0.002 0.000 2.115 14 V CB 0.146 31.985 31.823 0.026 0.000 2.500 14 V HN 0.901 nan 8.190 nan 0.000 0.522 15 K N 4.415 124.731 120.400 -0.141 0.000 2.578 15 K HA 0.718 5.033 4.320 -0.009 0.000 0.269 15 K C -0.526 175.926 176.600 -0.245 0.000 0.941 15 K CA -0.094 55.948 56.287 -0.409 0.000 0.847 15 K CB 0.750 32.742 32.500 -0.845 0.000 1.397 15 K HN 1.899 nan 8.250 nan 0.000 0.422 16 F N -1.166 118.789 119.950 0.008 0.000 2.183 16 F HA -0.199 4.323 4.527 -0.009 0.000 0.318 16 F C -0.513 175.315 175.800 0.046 0.000 1.287 16 F CA -0.501 57.525 58.000 0.044 0.000 0.912 16 F CB -0.492 38.627 39.000 0.198 0.000 4.135 16 F HN 0.458 nan 8.300 nan 0.000 0.138 17 V N 2.759 122.825 119.914 0.252 0.000 2.739 17 V HA 0.508 4.622 4.120 -0.009 0.000 0.293 17 V C -0.991 175.189 176.094 0.144 0.000 1.199 17 V CA 0.483 62.920 62.300 0.227 0.000 0.931 17 V CB 1.547 33.509 31.823 0.231 0.000 1.052 17 V HN 1.081 nan 8.190 nan 0.000 0.441 18 D N 5.378 125.651 120.400 -0.211 0.000 2.192 18 D HA -0.015 4.619 4.640 -0.009 0.000 0.054 18 D C 0.331 175.921 176.300 -1.184 0.000 1.440 18 D CA 0.351 53.569 54.000 -1.303 0.000 1.003 18 D CB -0.057 40.222 40.800 -0.869 0.000 2.941 18 D HN 1.390 nan 8.370 nan 0.000 0.201 19 L N 3.255 124.048 121.223 -0.716 0.000 3.819 19 L HA 0.022 4.356 4.340 -0.009 0.000 0.439 19 L C 0.160 176.818 176.870 -0.353 0.000 0.914 19 L CA 1.177 55.746 54.840 -0.451 0.000 0.756 19 L CB -0.906 40.943 42.059 -0.351 0.000 1.225 19 L HN 0.759 nan 8.230 nan 0.000 0.806 20 R N 3.396 123.814 120.500 -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 1.044 57.124 56.100 -0.034 0.000 1.047 20 R CB -1.322 28.846 30.300 -0.219 0.000 3.187 20 R HN 0.888 nan 8.270 nan 0.000 0.514 21 F N -0.679 119.267 119.950 -0.006 0.000 1.897 21 F HA -0.000 4.521 4.527 -0.009 0.000 0.235 21 F C 0.817 176.595 175.800 -0.036 0.000 1.286 21 F CA 0.027 58.013 58.000 -0.023 0.000 1.175 21 F CB 0.209 39.200 39.000 -0.015 0.000 2.109 21 F HN 0.542 nan 8.300 nan 0.000 0.103 22 T N 1.453 116.091 114.554 0.140 0.000 2.652 22 T HA 0.372 4.716 4.350 -0.009 0.000 0.319 22 T C -1.362 173.394 174.700 0.094 0.000 1.029 22 T CA 0.315 62.437 62.100 0.036 0.000 0.990 22 T CB 0.500 69.361 68.868 -0.011 0.000 1.098 22 T HN 0.459 nan 8.240 nan 0.000 0.520 23 D N -1.057 119.402 120.400 0.098 0.000 2.414 23 D HA 0.131 4.765 4.640 -0.009 0.000 0.187 23 D C -0.430 175.943 176.300 0.121 0.000 1.255 23 D CA -0.633 53.439 54.000 0.121 0.000 0.825 23 D CB -0.650 40.236 40.800 0.144 0.000 1.912 23 D HN 0.422 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 -0.038 4.306 4.350 -0.009 0.000 0.348 24 T C 1.556 176.320 174.700 0.107 0.000 1.076 24 T CA -0.348 61.806 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 0.796 121.257 120.400 0.103 0.000 2.281 25 K HA -0.064 4.250 4.320 -0.009 0.000 0.203 25 K C 2.136 178.837 176.600 0.169 0.000 1.046 25 K CA 1.426 57.806 56.287 0.155 0.000 0.938 25 K CB -1.005 31.594 32.500 0.166 0.000 0.737 25 K HN 0.776 nan 8.250 nan 0.000 0.458 26 G N -0.145 108.723 108.800 0.113 0.000 2.664 26 G HA2 0.035 3.989 3.960 -0.009 0.000 0.216 26 G HA3 0.035 3.989 3.960 -0.009 0.000 0.216 26 G C 0.044 174.984 174.900 0.068 0.000 1.243 26 G CA 0.071 45.227 45.100 0.093 0.000 0.859 26 G HN 0.097 nan 8.290 nan 0.000 0.574 27 K N -0.459 119.978 120.400 0.061 0.000 2.774 27 K HA 0.129 4.443 4.320 -0.009 0.000 0.283 27 K C -1.244 175.392 176.600 0.060 0.000 1.050 27 K CA -0.719 55.596 56.287 0.045 0.000 0.872 27 K CB 1.883 34.402 32.500 0.031 0.000 1.434 27 K HN 0.326 nan 8.250 nan 0.000 0.372 28 E N 1.832 122.070 120.200 0.064 0.000 2.168 28 E HA -0.250 4.094 4.350 -0.009 0.000 0.366 28 E C -1.122 175.514 176.600 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 0.317 nan 8.360 nan 0.000 0.403 29 Q N 1.428 121.266 119.800 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 -0.644 55.164 55.803 0.008 0.000 0.805 29 Q CB 1.967 30.715 28.738 0.017 0.000 1.457 29 Q HN 0.814 nan 8.270 nan 0.000 0.394 30 H N -2.441 116.622 119.070 -0.012 0.000 2.990 30 H HA 0.871 5.421 4.556 -0.010 0.000 0.343 30 H C -1.491 173.784 175.328 -0.089 0.000 1.270 30 H CA -0.886 55.084 56.048 -0.129 0.000 1.118 30 H CB 1.074 30.629 29.762 -0.346 0.000 1.861 30 H HN 0.303 nan 8.280 nan 0.000 0.544 31 V N 0.808 120.851 119.914 0.215 0.000 3.012 31 V HA 0.529 4.644 4.120 -0.009 0.000 0.307 31 V C -0.661 175.439 176.094 0.010 0.000 1.166 31 V CA -0.653 61.785 62.300 0.230 0.000 0.974 31 V CB 2.406 34.376 31.823 0.245 0.000 1.040 31 V HN 1.068 nan 8.190 nan 0.000 0.428 32 T N 4.980 119.528 114.554 -0.009 0.000 2.797 32 T HA 0.629 4.974 4.350 -0.009 0.000 0.279 32 T C -0.649 174.069 174.700 0.030 0.000 0.991 32 T CA -0.376 61.676 62.100 -0.081 0.000 0.979 32 T CB 1.334 70.060 68.868 -0.236 0.000 0.943 32 T HN 0.286 nan 8.240 nan 0.000 0.444 33 I N 4.745 125.376 120.570 0.101 0.000 2.404 33 I HA 0.384 4.549 4.170 -0.009 0.000 0.293 33 I C -2.282 173.883 176.117 0.081 0.000 0.992 33 I CA -3.109 58.227 61.300 0.060 0.000 1.149 33 I CB 1.979 39.992 38.000 0.021 0.000 1.315 33 I HN 0.326 nan 8.210 nan 0.000 0.446 34 P HA 0.055 nan 4.420 nan 0.000 0.266 34 P C 0.546 177.664 177.300 -0.303 0.000 1.195 34 P CA -0.016 63.005 63.100 -0.130 0.000 0.768 34 P CB 0.621 32.078 31.700 -0.406 0.000 0.838 35 A N 3.845 126.490 122.820 -0.292 0.000 1.915 35 A HA -0.287 4.028 4.320 -0.009 0.000 0.220 35 A C 1.513 179.017 177.584 -0.134 0.000 1.198 35 A CA 2.318 54.245 52.037 -0.182 0.000 0.647 35 A CB -2.047 16.848 19.000 -0.175 0.000 0.825 35 A HN 0.808 nan 8.150 nan 0.000 0.456 36 H N -2.155 116.875 119.070 -0.068 0.000 4.542 36 H HA -0.050 4.500 4.556 -0.009 0.000 0.293 36 H C 1.449 176.718 175.328 -0.097 0.000 0.934 36 H CA 0.492 56.505 56.048 -0.060 0.000 0.795 36 H CB -0.472 29.262 29.762 -0.047 0.000 2.058 36 H HN 0.382 nan 8.280 nan 0.000 1.431 37 Q N -1.000 118.846 119.800 0.077 0.000 1.760 37 Q HA -0.250 4.084 4.340 -0.009 0.000 0.155 37 Q C 0.451 176.266 176.000 -0.309 0.000 0.873 37 Q CA 1.590 57.327 55.803 -0.109 0.000 1.619 37 Q CB -1.824 26.796 28.738 -0.197 0.000 1.927 37 Q HN 0.378 nan 8.270 nan 0.000 0.695 38 V N 2.633 122.358 119.914 -0.315 0.000 2.686 38 V HA 0.194 4.308 4.120 -0.009 0.000 0.295 38 V C 1.102 177.259 176.094 0.105 0.000 1.055 38 V CA 0.951 63.059 62.300 -0.320 0.000 1.050 38 V CB 1.052 32.842 31.823 -0.056 0.000 0.984 38 V HN 0.706 nan 8.190 nan 0.000 0.482 39 N N 2.672 121.622 118.700 0.417 0.000 3.361 39 N HA 0.232 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 -0.385 38.209 38.487 0.179 0.000 1.175 39 N HN 1.293 nan 8.380 nan 0.000 0.776 40 A N 0.052 123.282 122.820 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 1.397 53.684 52.037 0.416 0.000 0.038 40 A CB -1.284 17.849 19.000 0.221 0.000 3.966 40 A HN 0.934 nan 8.150 nan 0.000 0.547 41 E N 0.256 120.577 120.200 0.202 0.000 3.597 41 E HA -0.205 4.139 4.350 -0.009 0.000 0.153 41 E C 0.869 177.531 176.600 0.105 0.000 0.891 41 E CA 2.166 58.646 56.400 0.133 0.000 2.817 41 E CB -1.763 28.036 29.700 0.165 0.000 1.438 41 E HN 1.584 nan 8.360 nan 0.000 0.656 42 F N 0.762 120.719 119.950 0.011 0.000 2.027 42 F HA -0.247 4.274 4.527 -0.009 0.000 0.297 42 F C 2.093 177.739 175.800 -0.256 0.000 1.129 42 F CA 2.468 60.394 58.000 -0.124 0.000 1.195 42 F CB -0.325 38.600 39.000 -0.124 0.000 0.960 42 F HN 0.190 nan 8.300 nan 0.000 0.485 43 F N 0.174 120.030 119.950 -0.158 0.000 2.269 43 F HA -0.145 4.376 4.527 -0.009 0.000 0.301 43 F C 2.254 177.947 175.800 -0.178 0.000 1.082 43 F CA 1.533 59.389 58.000 -0.240 0.000 1.360 43 F CB -0.303 38.664 39.000 -0.055 0.000 1.041 43 F HN 0.065 nan 8.300 nan 0.000 0.512 44 E N -0.247 119.965 120.200 0.020 0.000 2.340 44 E HA -0.020 4.324 4.350 -0.009 0.000 0.198 44 E C 1.383 177.962 176.600 -0.035 0.000 0.961 44 E CA 0.652 57.058 56.400 0.009 0.000 0.905 44 E CB 0.105 29.837 29.700 0.052 0.000 0.884 44 E HN 0.563 nan 8.360 nan 0.000 0.491 45 E N -1.752 118.416 120.200 -0.053 0.000 2.572 45 E HA 0.378 4.723 4.350 -0.009 0.000 0.220 45 E C 0.935 177.487 176.600 -0.080 0.000 0.945 45 E CA 0.118 56.491 56.400 -0.045 0.000 1.070 45 E CB 0.805 30.505 29.700 -0.000 0.000 1.090 45 E HN 0.116 nan 8.360 nan 0.000 0.506 46 G N 1.283 109.977 108.800 -0.176 0.000 2.642 46 G HA2 -0.207 3.747 3.960 -0.009 0.000 0.231 46 G HA3 -0.207 3.747 3.960 -0.009 0.000 0.231 46 G C -0.776 174.103 174.900 -0.036 0.000 1.338 46 G CA -0.234 44.721 45.100 -0.241 0.000 0.883 46 G HN 0.080 nan 8.290 nan 0.000 0.570 47 K N -0.198 120.201 120.400 -0.002 0.000 2.482 47 K HA 0.723 5.037 4.320 -0.009 0.000 0.257 47 K C 0.093 176.751 176.600 0.096 0.000 0.969 47 K CA -0.604 55.747 56.287 0.106 0.000 0.842 47 K CB 1.897 34.506 32.500 0.181 0.000 1.359 47 K HN 1.113 nan 8.250 nan 0.000 0.441 48 M N 1.380 121.068 119.600 0.148 0.000 2.470 48 M HA 0.544 5.019 4.480 -0.009 0.000 0.285 48 M C -1.460 175.039 176.300 0.332 0.000 1.213 48 M CA -0.727 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 -0.071 119.888 119.950 0.014 0.000 3.043 49 F HA 0.921 5.443 4.527 -0.010 0.000 0.357 49 F C -1.089 174.719 175.800 0.013 0.000 1.302 49 F CA -0.854 57.160 58.000 0.023 0.000 1.069 49 F CB 0.937 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 -0.130 119.776 120.400 -0.823 0.000 2.781 50 D HA 0.398 5.032 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 0.697 41.332 40.800 -0.275 0.000 1.444 50 D HN 0.918 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 0.128 4.082 3.960 -0.009 0.000 1.024 51 G HA3 0.128 4.082 3.960 -0.009 0.000 1.024 51 G C -0.287 174.574 174.900 -0.064 0.000 1.090 51 G CA 1.665 46.722 45.100 -0.073 0.000 1.646 51 G HN 1.395 nan 8.290 nan 0.000 0.929 52 S N -2.929 112.741 115.700 -0.050 0.000 3.131 52 S HA 0.063 4.527 4.470 -0.009 0.000 0.767 52 S C 0.649 175.245 174.600 -0.006 0.000 0.744 52 S CA 0.863 59.050 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 2.146 nan 8.310 nan 0.000 0.730 53 S N -0.739 114.937 115.700 -0.041 0.000 1.505 53 S HA -0.070 4.395 4.470 -0.009 0.000 0.248 53 S C -0.276 174.280 174.600 -0.073 0.000 1.017 53 S CA 0.194 58.372 58.200 -0.037 0.000 1.104 53 S CB -1.007 62.197 63.200 0.007 0.000 1.310 53 S HN 2.052 nan 8.310 nan 0.000 0.531 54 I N -1.765 118.716 120.570 -0.148 0.000 2.715 54 I HA 0.671 4.835 4.170 -0.009 0.000 0.278 54 I C -0.562 175.213 176.117 -0.569 0.000 1.388 54 I CA 0.239 61.391 61.300 -0.246 0.000 1.129 54 I CB 0.781 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 2.961 111.388 108.800 -0.621 0.000 2.433 55 G HA2 0.636 4.591 3.960 -0.009 0.000 0.306 55 G HA3 0.636 4.591 3.960 -0.009 0.000 0.306 55 G C -1.259 173.437 174.900 -0.340 0.000 1.627 55 G CA -0.060 44.415 45.100 -1.043 0.000 0.893 55 G HN 1.145 nan 8.290 nan 0.000 0.648 56 G N 0.105 108.837 108.800 -0.112 0.000 2.643 56 G HA2 0.824 4.779 3.960 -0.009 0.000 0.305 56 G HA3 0.824 4.779 3.960 -0.009 0.000 0.305 56 G C -0.365 174.613 174.900 0.129 0.000 1.387 56 G CA 0.367 45.504 45.100 0.062 0.000 0.982 56 G HN 2.382 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 -0.189 176.373 176.519 0.071 0.000 0.640 57 W CA -0.482 56.900 57.345 0.063 0.000 0.459 57 W CB -0.396 29.091 29.460 0.045 0.000 2.859 57 W HN 0.737 nan 8.180 nan 0.000 0.416 58 K N 2.324 122.952 120.400 0.381 0.000 2.174 58 K HA 0.203 4.518 4.320 -0.009 0.000 0.247 58 K C 1.377 177.720 176.600 -0.429 0.000 1.056 58 K CA 1.127 57.468 56.287 0.089 0.000 0.799 58 K CB -0.776 31.915 32.500 0.317 0.000 1.066 58 K HN 1.516 nan 8.250 nan 0.000 0.530 59 G N 1.465 110.179 108.800 -0.143 0.000 2.629 59 G HA2 -0.183 3.771 3.960 -0.009 0.000 0.334 59 G HA3 -0.183 3.771 3.960 -0.009 0.000 0.334 59 G C -0.236 174.471 174.900 -0.321 0.000 0.208 59 G CA 0.286 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 2.665 122.970 120.570 -0.442 0.000 2.502 60 I HA 0.187 4.352 4.170 -0.009 0.000 0.276 60 I C 0.446 176.319 176.117 -0.408 0.000 1.057 60 I CA -1.547 59.396 61.300 -0.595 0.000 1.163 60 I CB 0.460 37.792 38.000 -1.113 0.000 1.288 60 I HN 0.435 nan 8.210 nan 0.000 0.479 61 N N 4.889 123.413 118.700 -0.294 0.000 2.467 61 N HA 0.341 5.076 4.740 -0.009 0.000 0.262 61 N C -0.624 174.730 175.510 -0.260 0.000 1.234 61 N CA -0.308 52.587 53.050 -0.259 0.000 0.952 61 N CB 1.084 39.487 38.487 -0.141 0.000 1.158 61 N HN 0.435 nan 8.380 nan 0.000 0.463 62 E N 0.177 120.212 120.200 -0.275 0.000 2.256 62 E HA 0.180 4.524 4.350 -0.009 0.000 0.268 62 E C -0.907 175.797 176.600 0.173 0.000 0.877 62 E CA -0.738 55.623 56.400 -0.065 0.000 0.757 62 E CB 1.615 31.291 29.700 -0.039 0.000 1.183 62 E HN 0.489 nan 8.360 nan 0.000 0.418 63 S N 1.885 117.643 115.700 0.095 0.000 2.573 63 S HA 0.114 4.579 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 -0.527 57.719 58.200 0.078 0.000 1.034 63 S CB 0.625 63.830 63.200 0.008 0.000 0.879 63 S HN 0.485 nan 8.310 nan 0.000 0.528 64 D N 1.581 121.990 120.400 0.015 0.000 2.446 64 D HA 0.175 4.810 4.640 -0.009 0.000 0.251 64 D C -0.350 175.823 176.300 -0.212 0.000 1.137 64 D CA -0.381 53.550 54.000 -0.116 0.000 0.890 64 D CB 0.765 41.456 40.800 -0.183 0.000 1.071 64 D HN 0.448 nan 8.370 nan 0.000 0.528 65 M N 3.359 122.844 119.600 -0.193 0.000 3.698 65 M HA 0.003 4.478 4.480 -0.009 0.000 0.183 65 M C 0.057 176.141 176.300 -0.360 0.000 1.633 65 M CA 0.003 55.158 55.300 -0.242 0.000 1.740 65 M CB -0.722 31.780 32.600 -0.163 0.000 1.191 65 M HN 0.143 nan 8.290 nan 0.000 0.535 66 V N 3.282 122.864 119.914 -0.554 0.000 3.215 66 V HA -0.225 3.889 4.120 -0.009 0.000 0.260 66 V C 0.405 176.203 176.094 -0.493 0.000 0.981 66 V CA 0.653 62.492 62.300 -0.768 0.000 1.127 66 V CB -2.026 28.781 31.823 -1.693 0.000 0.736 66 V HN 0.682 nan 8.190 nan 0.000 0.436 67 L N 2.161 123.207 121.223 -0.296 0.000 2.311 67 L HA 0.797 5.132 4.340 -0.009 0.000 0.245 67 L C 0.586 177.425 176.870 -0.052 0.000 1.181 67 L CA -1.119 53.635 54.840 -0.144 0.000 1.167 67 L CB 0.751 42.727 42.059 -0.139 0.000 1.646 67 L HN 0.295 nan 8.230 nan 0.000 0.491 68 M N -0.398 119.188 119.600 -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 55.719 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 0.611 63.834 63.100 0.205 0.000 0.831 69 P CB -0.066 31.872 31.700 0.397 0.000 1.688 70 D N -0.324 120.131 120.400 0.092 0.000 3.105 70 D HA 0.038 4.673 4.640 -0.009 0.000 0.291 70 D C 1.008 177.349 176.300 0.069 0.000 1.218 70 D CA 0.038 54.076 54.000 0.062 0.000 1.029 70 D CB -1.046 39.771 40.800 0.030 0.000 1.207 70 D HN -0.017 nan 8.370 nan 0.000 0.437 71 A N 1.113 123.968 122.820 0.059 0.000 3.125 71 A HA 0.395 4.709 4.320 -0.009 0.000 0.272 71 A C 0.145 177.776 177.584 0.079 0.000 1.976 71 A CA 0.092 52.164 52.037 0.058 0.000 1.502 71 A CB -1.234 17.796 19.000 0.049 0.000 0.959 71 A HN 0.310 nan 8.150 nan 0.000 0.608 72 S N -0.038 115.714 115.700 0.087 0.000 2.546 72 S HA 0.845 5.309 4.470 -0.009 0.000 0.272 72 S C -0.579 174.067 174.600 0.078 0.000 1.140 72 S CA 0.057 58.323 58.200 0.109 0.000 0.920 72 S CB 1.857 65.150 63.200 0.153 0.000 1.083 72 S HN 1.689 nan 8.310 nan 0.000 0.476 73 T N -1.022 113.565 114.554 0.054 0.000 2.770 73 T HA 0.678 5.022 4.350 -0.009 0.000 0.323 73 T C -1.258 173.421 174.700 -0.035 0.000 1.683 73 T CA -0.395 61.707 62.100 0.003 0.000 1.024 73 T CB 0.735 69.606 68.868 0.005 0.000 1.557 73 T HN 1.833 nan 8.240 nan 0.000 0.494 74 A N 2.020 124.780 122.820 -0.100 0.000 2.302 74 A HA 0.644 4.958 4.320 -0.009 0.000 0.295 74 A C 0.345 177.880 177.584 -0.083 0.000 1.235 74 A CA -0.538 51.420 52.037 -0.131 0.000 0.876 74 A CB 0.057 18.902 19.000 -0.258 0.000 1.133 74 A HN 1.036 nan 8.150 nan 0.000 0.533 75 V N 5.157 125.031 119.914 -0.067 0.000 2.479 75 V HA 0.052 4.166 4.120 -0.009 0.000 0.281 75 V C 0.546 176.628 176.094 -0.019 0.000 1.031 75 V CA -0.080 62.211 62.300 -0.015 0.000 1.038 75 V CB -0.288 31.529 31.823 -0.010 0.000 0.981 75 V HN 0.733 nan 8.190 nan 0.000 0.478 76 I N 4.416 124.997 120.570 0.018 0.000 3.233 76 I HA 0.284 4.448 4.170 -0.009 0.000 0.231 76 I C 1.177 177.297 176.117 0.005 0.000 1.255 76 I CA 0.035 61.328 61.300 -0.012 0.000 0.809 76 I CB -0.312 37.691 38.000 0.006 0.000 1.688 76 I HN 0.865 nan 8.210 nan 0.000 0.910 77 D N -2.260 118.134 120.400 -0.009 0.000 4.846 77 D HA -0.166 4.469 4.640 -0.009 0.000 0.139 77 D C -2.008 174.293 176.300 0.002 0.000 0.655 77 D CA 0.524 54.532 54.000 0.013 0.000 1.183 77 D CB -3.067 37.737 40.800 0.006 0.000 0.735 77 D HN 0.415 nan 8.370 nan 0.000 0.572 78 P HA -0.049 nan 4.420 nan 0.000 0.259 78 P C 1.158 178.171 177.300 -0.478 0.000 1.155 78 P CA 0.678 63.777 63.100 -0.001 0.000 0.759 78 P CB -0.325 31.400 31.700 0.041 0.000 0.753 79 F N 2.253 122.128 119.950 -0.125 0.000 2.296 79 F HA -0.311 4.210 4.527 -0.010 0.000 0.283 79 F C 0.692 176.191 175.800 -0.501 0.000 1.155 79 F CA 0.868 58.623 58.000 -0.408 0.000 1.376 79 F CB -1.897 36.783 39.000 -0.534 0.000 0.876 79 F HN 0.061 nan 8.300 nan 0.000 0.536 80 F N 0.811 120.537 119.950 -0.373 0.000 2.399 80 F HA 0.671 5.192 4.527 -0.009 0.000 0.334 80 F C 0.858 176.313 175.800 -0.575 0.000 1.097 80 F CA -1.440 56.486 58.000 -0.123 0.000 1.076 80 F CB 0.417 39.818 39.000 0.668 0.000 1.162 80 F HN 0.407 nan 8.300 nan 0.000 0.495 81 A N 2.293 125.066 122.820 -0.079 0.000 2.583 81 A HA 0.367 4.682 4.320 -0.009 0.000 0.231 81 A C -0.471 177.069 177.584 -0.073 0.000 1.065 81 A CA 0.227 52.197 52.037 -0.112 0.000 0.760 81 A CB -0.274 18.715 19.000 -0.019 0.000 1.001 81 A HN 0.825 nan 8.150 nan 0.000 0.509 82 D N -0.479 119.880 120.400 -0.068 0.000 2.706 82 D HA 0.173 4.807 4.640 -0.009 0.000 0.229 82 D C -1.069 175.232 176.300 0.001 0.000 1.145 82 D CA -0.322 53.699 54.000 0.035 0.000 0.746 82 D CB 0.068 40.966 40.800 0.162 0.000 2.093 82 D HN 0.250 nan 8.370 nan 0.000 0.473 83 S N 0.791 116.524 115.700 0.055 0.000 2.405 83 S HA 0.374 4.838 4.470 -0.009 0.000 0.291 83 S C 0.024 174.691 174.600 0.112 0.000 1.137 83 S CA -0.296 57.946 58.200 0.069 0.000 1.061 83 S CB -0.032 63.237 63.200 0.115 0.000 1.001 83 S HN 0.473 nan 8.310 nan 0.000 0.507 84 T N 5.444 120.029 114.554 0.051 0.000 2.799 84 T HA 0.364 4.709 4.350 -0.009 0.000 0.296 84 T C -0.478 174.336 174.700 0.190 0.000 0.947 84 T CA -0.438 61.697 62.100 0.059 0.000 1.141 84 T CB -0.259 68.560 68.868 -0.081 0.000 0.891 84 T HN 0.467 nan 8.240 nan 0.000 0.533 85 L N 7.698 129.163 121.223 0.402 0.000 2.427 85 L HA 0.520 4.855 4.340 -0.009 0.000 0.264 85 L C -0.248 176.724 176.870 0.171 0.000 0.989 85 L CA -1.198 53.786 54.840 0.241 0.000 0.865 85 L CB 0.090 42.292 42.059 0.238 0.000 1.209 85 L HN 0.561 nan 8.230 nan 0.000 0.430 86 I N 2.861 123.511 120.570 0.132 0.000 3.591 86 I HA 0.097 4.262 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 0.077 61.411 61.300 0.056 0.000 0.995 86 I CB -0.671 37.347 38.000 0.029 0.000 1.582 86 I HN 0.486 nan 8.210 nan 0.000 0.892 87 I N -0.221 120.242 120.570 -0.178 0.000 2.841 87 I HA 0.335 4.500 4.170 -0.009 0.000 0.298 87 I C -0.235 175.784 176.117 -0.163 0.000 1.304 87 I CA -0.639 60.506 61.300 -0.257 0.000 1.019 87 I CB 1.808 39.569 38.000 -0.398 0.000 1.282 87 I HN 0.617 nan 8.210 nan 0.000 0.432 88 R N 3.412 123.815 120.500 -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 0.016 56.035 56.100 -0.134 0.000 1.020 88 R CB 0.164 30.394 30.300 -0.118 0.000 1.110 88 R HN 0.903 nan 8.270 nan 0.000 0.499 89 C N 1.552 120.785 119.300 -0.113 0.000 0.170 89 C HA -0.264 4.190 4.460 -0.009 0.000 0.017 89 C C 1.016 175.978 174.990 -0.046 0.000 0.171 89 C CA 0.984 59.965 59.018 -0.062 0.000 0.499 89 C CB -0.278 27.435 27.740 -0.044 0.000 3.212 89 C HN 0.836 nan 8.230 nan 0.000 1.118 90 D N 0.457 120.872 120.400 0.025 0.000 2.424 90 D HA 0.369 5.004 4.640 -0.009 0.000 0.220 90 D C 0.660 176.975 176.300 0.026 0.000 1.150 90 D CA 0.240 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 0.490 nan 8.370 nan 0.000 0.500 91 I N 0.744 121.302 120.570 -0.020 0.000 6.622 91 I HA -0.399 3.766 4.170 -0.009 0.000 0.100 91 I C 0.993 177.102 176.117 -0.012 0.000 1.323 91 I CA 0.789 62.070 61.300 -0.032 0.000 2.062 91 I CB -0.522 37.451 38.000 -0.045 0.000 2.540 91 I HN 0.175 nan 8.210 nan 0.000 0.254 92 L N -1.307 119.904 121.223 -0.021 0.000 2.546 92 L HA 0.432 4.767 4.340 -0.009 0.000 0.182 92 L C 1.137 177.981 176.870 -0.043 0.000 1.167 92 L CA 1.441 56.264 54.840 -0.028 0.000 0.845 92 L CB -0.067 41.970 42.059 -0.036 0.000 1.134 92 L HN 0.710 nan 8.230 nan 0.000 0.500 93 E N -1.637 118.538 120.200 -0.043 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 57.141 56.400 -0.049 0.000 1.144 93 E CB -0.755 28.898 29.700 -0.078 0.000 1.592 93 E HN 0.110 nan 8.360 nan 0.000 0.809 94 P HA 0.073 nan 4.420 nan 0.000 0.217 94 P C 1.366 178.654 177.300 -0.020 0.000 1.154 94 P CA 1.921 65.008 63.100 -0.022 0.000 0.841 94 P CB -0.079 31.610 31.700 -0.019 0.000 0.790 95 G N 0.675 109.461 108.800 -0.023 0.000 2.491 95 G HA2 -0.222 3.733 3.960 -0.009 0.000 0.218 95 G HA3 -0.222 3.733 3.960 -0.009 0.000 0.218 95 G C 0.396 175.284 174.900 -0.021 0.000 1.180 95 G CA 2.555 47.644 45.100 -0.019 0.000 0.774 95 G HN 0.594 nan 8.290 nan 0.000 0.562 96 T N -2.555 111.984 114.554 -0.026 0.000 3.386 96 T HA 0.023 4.367 4.350 -0.009 0.000 0.422 96 T C 0.051 174.733 174.700 -0.030 0.000 0.767 96 T CA 1.004 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 1.164 nan 8.240 nan 0.000 0.727 97 L N -1.150 120.056 121.223 -0.030 0.000 3.429 97 L HA 0.525 4.859 4.340 -0.009 0.000 0.222 97 L C 0.693 177.544 176.870 -0.032 0.000 1.740 97 L CA -0.617 54.204 54.840 -0.033 0.000 1.801 97 L CB -0.312 41.730 42.059 -0.028 0.000 1.764 97 L HN 0.522 nan 8.230 nan 0.000 0.566 98 Q N 2.221 122.003 119.800 -0.031 0.000 2.318 98 Q HA 0.259 4.594 4.340 -0.009 0.000 0.270 98 Q C 0.253 176.255 176.000 0.003 0.000 1.237 98 Q CA 0.314 56.100 55.803 -0.028 0.000 0.937 98 Q CB -0.037 28.683 28.738 -0.030 0.000 1.375 98 Q HN 0.561 nan 8.270 nan 0.000 0.452 99 G N 3.938 112.746 108.800 0.014 0.000 2.341 99 G HA2 -0.218 3.736 3.960 -0.009 0.000 0.231 99 G HA3 -0.218 3.736 3.960 -0.009 0.000 0.231 99 G C -0.361 174.608 174.900 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 1.024 121.299 120.300 -0.042 0.000 2.650 100 Y HA 0.204 4.749 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 -0.186 57.878 58.100 -0.059 0.000 1.473 100 Y CB 0.503 38.902 38.460 -0.103 0.000 1.224 100 Y HN 0.616 nan 8.280 nan 0.000 0.533 101 D N 3.492 123.928 120.400 0.061 0.000 2.870 101 D HA -0.245 4.390 4.640 -0.009 0.000 0.228 101 D C 0.048 176.365 176.300 0.028 0.000 1.147 101 D CA 1.454 55.454 54.000 -0.001 0.000 0.757 101 D CB -0.785 39.950 40.800 -0.109 0.000 1.091 101 D HN 1.001 nan 8.370 nan 0.000 0.429 102 R N -2.388 118.133 120.500 0.035 0.000 4.791 102 R HA 0.314 4.649 4.340 -0.009 0.000 0.211 102 R C -1.008 175.283 176.300 -0.015 0.000 0.887 102 R CA -0.280 55.830 56.100 0.017 0.000 0.581 102 R CB 0.362 30.684 30.300 0.036 0.000 2.042 102 R HN -0.116 nan 8.270 nan 0.000 0.353 103 D N -0.198 120.189 120.400 -0.021 0.000 2.848 103 D HA -0.038 4.597 4.640 -0.009 0.000 0.201 103 D C -2.040 174.179 176.300 -0.136 0.000 1.021 103 D CA 0.335 54.298 54.000 -0.062 0.000 0.814 103 D CB -0.584 40.177 40.800 -0.065 0.000 0.986 103 D HN 0.231 nan 8.370 nan 0.000 0.438 104 P HA -0.251 nan 4.420 nan 0.000 0.219 104 P C 1.500 178.578 177.300 -0.369 0.000 1.158 104 P CA 2.737 65.776 63.100 -0.103 0.000 0.895 104 P CB -0.041 31.718 31.700 0.099 0.000 0.792 105 R N -1.247 118.894 120.500 -0.598 0.000 2.120 105 R HA -0.040 4.294 4.340 -0.009 0.000 0.234 105 R C 2.114 178.144 176.300 -0.451 0.000 1.123 105 R CA 2.016 57.562 56.100 -0.924 0.000 0.975 105 R CB -1.318 28.450 30.300 -0.887 0.000 0.866 105 R HN -0.009 nan 8.270 nan 0.000 0.446 106 S N 0.875 116.400 115.700 -0.291 0.000 2.349 106 S HA -0.067 4.397 4.470 -0.009 0.000 0.216 106 S C 1.866 176.338 174.600 -0.212 0.000 1.033 106 S CA 1.596 59.676 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 0.345 nan 8.310 nan 0.000 0.426 107 I N 2.161 122.578 120.570 -0.256 0.000 2.161 107 I HA -0.378 3.786 4.170 -0.009 0.000 0.246 107 I C 2.522 178.484 176.117 -0.259 0.000 1.048 107 I CA 1.328 62.416 61.300 -0.352 0.000 1.314 107 I CB -0.767 36.900 38.000 -0.555 0.000 1.014 107 I HN 0.311 nan 8.210 nan 0.000 0.418 108 A N 1.430 124.128 122.820 -0.203 0.000 1.873 108 A HA -0.374 3.940 4.320 -0.009 0.000 0.219 108 A C 2.282 179.841 177.584 -0.040 0.000 1.269 108 A CA 3.072 55.062 52.037 -0.079 0.000 0.671 108 A CB -0.931 18.008 19.000 -0.101 0.000 0.842 108 A HN 0.544 nan 8.150 nan 0.000 0.460 109 K N -0.751 119.611 120.400 -0.063 0.000 1.991 109 K HA -0.177 4.137 4.320 -0.009 0.000 0.212 109 K C 2.138 178.737 176.600 -0.002 0.000 1.049 109 K CA 1.315 57.591 56.287 -0.019 0.000 0.932 109 K CB -0.460 32.015 32.500 -0.042 0.000 0.717 109 K HN 0.412 nan 8.250 nan 0.000 0.441 110 R N 1.159 121.632 120.500 -0.046 0.000 2.227 110 R HA -0.301 4.033 4.340 -0.009 0.000 0.246 110 R C 2.535 178.865 176.300 0.050 0.000 1.119 110 R CA 1.953 58.044 56.100 -0.014 0.000 0.930 110 R CB -1.492 28.752 30.300 -0.094 0.000 0.912 110 R HN 0.403 nan 8.270 nan 0.000 0.435 111 A N 1.117 123.918 122.820 -0.033 0.000 1.877 111 A HA -0.332 3.982 4.320 -0.009 0.000 0.218 111 A C 2.117 179.803 177.584 0.170 0.000 1.301 111 A CA 2.179 54.220 52.037 0.007 0.000 0.699 111 A CB -1.095 17.913 19.000 0.013 0.000 0.844 111 A HN 0.568 nan 8.150 nan 0.000 0.464 112 E N -0.584 119.701 120.200 0.141 0.000 2.103 112 E HA -0.366 3.979 4.350 -0.009 0.000 0.229 112 E C 1.761 178.459 176.600 0.164 0.000 1.061 112 E CA 2.144 58.640 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 -0.537 119.936 120.400 0.123 0.000 2.178 113 D HA -0.230 4.404 4.640 -0.009 0.000 0.201 113 D C 1.974 178.347 176.300 0.123 0.000 0.980 113 D CA 1.401 55.458 54.000 0.096 0.000 0.842 113 D CB -0.696 40.138 40.800 0.056 0.000 0.948 113 D HN 0.448 nan 8.370 nan 0.000 0.472 114 Y N 1.163 121.480 120.300 0.028 0.000 2.145 114 Y HA -0.123 4.421 4.550 -0.009 0.000 0.286 114 Y C 2.281 178.212 175.900 0.052 0.000 1.145 114 Y CA 1.451 59.570 58.100 0.033 0.000 1.148 114 Y CB -0.704 37.774 38.460 0.030 0.000 0.981 114 Y HN 0.065 nan 8.280 nan 0.000 0.507 115 L N 0.964 122.456 121.223 0.449 0.000 2.010 115 L HA -0.375 3.959 4.340 -0.009 0.000 0.219 115 L C 2.430 179.322 176.870 0.037 0.000 1.077 115 L CA 2.650 57.675 54.840 0.308 0.000 0.773 115 L CB -0.570 41.653 42.059 0.273 0.000 0.892 115 L HN 0.378 nan 8.230 nan 0.000 0.436 116 R N -0.046 120.481 120.500 0.045 0.000 2.117 116 R HA -0.163 4.172 4.340 -0.009 0.000 0.243 116 R C 1.989 178.254 176.300 -0.057 0.000 1.143 116 R CA 1.419 57.522 56.100 0.005 0.000 0.968 116 R CB -0.555 29.759 30.300 0.023 0.000 0.863 116 R HN 0.536 nan 8.270 nan 0.000 0.444 117 A N 0.644 123.384 122.820 -0.133 0.000 2.252 117 A HA -0.045 4.269 4.320 -0.009 0.000 0.207 117 A C 1.950 179.404 177.584 -0.218 0.000 1.194 117 A CA 1.169 53.105 52.037 -0.169 0.000 0.809 117 A CB -0.444 18.448 19.000 -0.179 0.000 0.814 117 A HN 0.487 nan 8.150 nan 0.000 0.482 118 T N -5.074 109.349 114.554 -0.217 0.000 2.980 118 T HA 0.406 4.750 4.350 -0.009 0.000 0.239 118 T C 1.565 176.224 174.700 -0.069 0.000 1.011 118 T CA 1.495 63.498 62.100 -0.163 0.000 1.171 118 T CB -0.088 68.708 68.868 -0.121 0.000 0.873 118 T HN 1.457 nan 8.240 nan 0.000 0.431 119 G N 0.947 109.725 108.800 -0.036 0.000 2.255 119 G HA2 -0.176 3.778 3.960 -0.009 0.000 0.196 119 G HA3 -0.176 3.778 3.960 -0.009 0.000 0.196 119 G C 1.023 175.931 174.900 0.013 0.000 0.998 119 G CA 0.157 45.250 45.100 -0.012 0.000 0.656 119 G HN 0.549 nan 8.290 nan 0.000 0.490 120 I N 1.042 121.630 120.570 0.029 0.000 2.462 120 I HA 0.116 4.281 4.170 -0.009 0.000 0.259 120 I C 1.464 177.627 176.117 0.076 0.000 1.156 120 I CA 1.812 63.149 61.300 0.061 0.000 1.417 120 I CB -0.711 37.353 38.000 0.107 0.000 1.088 120 I HN 1.080 nan 8.210 nan 0.000 0.442 121 A N -0.414 122.448 122.820 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 -0.371 51.705 52.037 0.064 0.000 0.579 121 A CB 0.101 19.154 19.000 0.088 0.000 1.441 121 A HN -0.029 nan 8.150 nan 0.000 0.552 122 D N -0.706 119.721 120.400 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 1.745 55.768 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 -0.203 114.374 114.554 0.038 0.000 2.993 123 T HA 0.364 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 1.899 70.784 68.868 0.029 0.000 1.116 123 T HN -0.266 nan 8.240 nan 0.000 0.464 124 V N 6.672 126.602 119.914 0.026 0.000 2.398 124 V HA 0.629 4.743 4.120 -0.009 0.000 0.286 124 V C -0.803 175.256 176.094 -0.059 0.000 1.026 124 V CA -0.696 61.575 62.300 -0.048 0.000 0.868 124 V CB 0.955 32.801 31.823 0.039 0.000 0.982 124 V HN 0.729 nan 8.190 nan 0.000 0.443 125 L N 6.806 127.909 121.223 -0.200 0.000 2.322 125 L HA 0.599 4.933 4.340 -0.009 0.000 0.279 125 L C -0.836 175.846 176.870 -0.312 0.000 1.036 125 L CA -0.245 54.532 54.840 -0.104 0.000 0.807 125 L CB 1.599 43.632 42.059 -0.043 0.000 1.226 125 L HN 0.574 nan 8.230 nan 0.000 0.433 126 F N 0.048 119.908 119.950 -0.151 0.000 2.547 126 F HA 0.592 5.113 4.527 -0.009 0.000 0.316 126 F C 0.434 176.123 175.800 -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 40.996 39.000 -0.732 0.000 1.179 126 F HN 0.420 nan 8.300 nan 0.000 0.443 127 G N 4.549 113.401 108.800 0.086 0.000 3.171 127 G HA2 0.528 4.483 3.960 -0.009 0.000 0.305 127 G HA3 0.528 4.483 3.960 -0.009 0.000 0.305 127 G C -3.312 171.597 174.900 0.015 0.000 1.584 127 G CA -1.452 43.698 45.100 0.083 0.000 1.070 127 G HN 0.191 nan 8.290 nan 0.000 0.535 128 P HA 0.349 nan 4.420 nan 0.000 0.281 128 P C -0.555 176.705 177.300 -0.066 0.000 1.249 128 P CA -0.421 62.708 63.100 0.050 0.000 0.810 128 P CB 1.679 33.498 31.700 0.198 0.000 1.008 129 E N 2.428 122.579 120.200 -0.081 0.000 2.489 129 E HA 0.310 4.654 4.350 -0.009 0.000 0.232 129 E C -2.493 174.038 176.600 -0.114 0.000 0.990 129 E CA -2.031 54.291 56.400 -0.129 0.000 0.768 129 E CB 1.034 30.628 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 -0.548 176.812 177.300 0.099 0.000 1.319 130 P CA -0.321 62.747 63.100 -0.053 0.000 0.810 130 P CB 1.303 32.865 31.700 -0.229 0.000 0.947 131 E N 3.161 123.433 120.200 0.121 0.000 2.232 131 E HA 0.694 5.038 4.350 -0.009 0.000 0.265 131 E C -0.317 176.331 176.600 0.080 0.000 1.001 131 E CA -0.666 55.716 56.400 -0.030 0.000 0.870 131 E CB 1.316 30.928 29.700 -0.146 0.000 1.175 131 E HN 0.485 nan 8.360 nan 0.000 0.407 132 F N -1.745 118.108 119.950 -0.162 0.000 2.711 132 F HA 0.648 5.169 4.527 -0.010 0.000 0.313 132 F C -1.524 174.046 175.800 -0.384 0.000 1.141 132 F CA -1.385 56.369 58.000 -0.411 0.000 0.941 132 F CB 1.067 39.493 39.000 -0.957 0.000 1.349 132 F HN 0.264 nan 8.300 nan 0.000 0.464 133 F N 1.574 121.386 119.950 -0.231 0.000 2.508 133 F HA 0.684 5.206 4.527 -0.009 0.000 0.325 133 F C -0.904 174.605 175.800 -0.485 0.000 1.090 133 F CA -0.899 56.835 58.000 -0.443 0.000 0.945 133 F CB 2.058 40.703 39.000 -0.592 0.000 1.156 133 F HN 0.380 nan 8.300 nan 0.000 0.463 134 L N 5.609 126.676 121.223 -0.260 0.000 2.384 134 L HA 0.482 4.817 4.340 -0.009 0.000 0.261 134 L C -1.317 175.511 176.870 -0.070 0.000 1.024 134 L CA -0.450 54.301 54.840 -0.147 0.000 0.899 134 L CB -0.210 41.837 42.059 -0.020 0.000 1.243 134 L HN 0.319 nan 8.230 nan 0.000 0.449 135 F N -0.052 120.010 119.950 0.186 0.000 2.598 135 F HA 0.557 5.079 4.527 -0.009 0.000 0.327 135 F C 1.105 176.986 175.800 0.136 0.000 1.057 135 F CA -1.027 57.078 58.000 0.175 0.000 0.957 135 F CB 0.618 39.743 39.000 0.208 0.000 1.278 135 F HN 0.096 nan 8.300 nan 0.000 0.484 136 D N -0.454 120.168 120.400 0.371 0.000 2.091 136 D HA -0.038 4.596 4.640 -0.009 0.000 0.199 136 D C -0.258 176.159 176.300 0.195 0.000 0.980 136 D CA 1.749 55.888 54.000 0.232 0.000 0.831 136 D CB 0.020 40.934 40.800 0.188 0.000 0.987 136 D HN 0.512 nan 8.370 nan 0.000 0.460 137 D N -0.696 119.819 120.400 0.192 0.000 2.787 137 D HA 0.328 4.963 4.640 -0.009 0.000 0.246 137 D C -1.521 174.852 176.300 0.121 0.000 1.150 137 D CA -0.552 53.527 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 3.868 124.514 120.570 0.127 0.000 2.503 138 I HA 0.382 4.546 4.170 -0.009 0.000 0.282 138 I C -1.078 175.110 176.117 0.118 0.000 1.059 138 I CA -0.414 60.971 61.300 0.142 0.000 1.081 138 I CB 0.839 38.986 38.000 0.244 0.000 1.210 138 I HN 0.454 nan 8.210 nan 0.000 0.450 139 R N 7.179 127.739 120.500 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 2.247 32.577 30.300 0.050 0.000 1.159 139 R HN 0.498 nan 8.270 nan 0.000 0.450 140 F N -1.492 118.393 119.950 -0.109 0.000 2.807 140 F HA 0.820 5.342 4.527 -0.008 0.000 0.316 140 F C -0.713 174.812 175.800 -0.457 0.000 1.162 140 F CA -0.859 56.860 58.000 -0.468 0.000 0.910 140 F CB 1.274 40.100 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 -0.353 0.000 2.356 141 G HA2 0.804 4.758 3.960 -0.009 0.000 0.294 141 G HA3 0.804 4.758 3.960 -0.009 0.000 0.294 141 G C -2.423 172.447 174.900 -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 -0.690 122.154 122.820 0.039 0.000 2.589 142 A HA 1.038 5.353 4.320 -0.009 0.000 0.296 142 A C -0.374 177.245 177.584 0.058 0.000 1.062 142 A CA 0.232 52.302 52.037 0.055 0.000 0.686 142 A CB 1.505 20.526 19.000 0.035 0.000 1.282 142 A HN 2.511 nan 8.150 nan 0.000 0.404 143 S N 1.354 117.092 115.700 0.063 0.000 2.551 143 S HA 0.412 4.876 4.470 -0.009 0.000 0.325 143 S C 0.402 175.033 174.600 0.052 0.000 0.963 143 S CA 0.146 58.376 58.200 0.051 0.000 0.876 143 S CB -0.532 62.695 63.200 0.045 0.000 1.132 143 S HN 2.464 nan 8.310 nan 0.000 0.458 144 I N 1.934 122.533 120.570 0.049 0.000 4.199 144 I HA -0.443 3.721 4.170 -0.009 0.000 0.114 144 I C 2.050 178.202 176.117 0.058 0.000 0.624 144 I CA 3.033 64.363 61.300 0.050 0.000 0.951 144 I CB -1.100 36.922 38.000 0.037 0.000 0.827 144 I HN 1.165 nan 8.210 nan 0.000 0.217 145 S N 0.271 115.998 115.700 0.044 0.000 2.453 145 S HA 0.289 4.753 4.470 -0.009 0.000 0.231 145 S C 0.740 175.356 174.600 0.027 0.000 1.005 145 S CA 1.190 59.408 58.200 0.031 0.000 0.949 145 S CB -0.238 62.971 63.200 0.015 0.000 0.774 145 S HN 1.206 nan 8.310 nan 0.000 0.510 146 G N -0.832 108.000 108.800 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 -0.104 45.034 45.100 0.064 0.000 0.825 146 G HN 1.082 nan 8.290 nan 0.000 0.484 147 S N -0.713 115.070 115.700 0.138 0.000 2.578 147 S HA 0.858 5.322 4.470 -0.009 0.000 0.272 147 S C -0.978 173.747 174.600 0.208 0.000 1.145 147 S CA -0.179 58.103 58.200 0.138 0.000 0.835 147 S CB 2.056 65.299 63.200 0.071 0.000 1.104 147 S HN 2.416 nan 8.310 nan 0.000 0.458 148 H N -1.564 117.519 119.070 0.022 0.000 2.866 148 H HA 0.699 5.250 4.556 -0.008 0.000 0.259 148 H C -2.279 173.083 175.328 0.055 0.000 1.442 148 H CA -0.453 55.599 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 1.537 nan 8.280 nan 0.000 0.456 149 V N 0.230 120.208 119.914 0.107 0.000 3.036 149 V HA 0.730 4.844 4.120 -0.009 0.000 0.288 149 V C -1.675 174.487 176.094 0.113 0.000 1.407 149 V CA 0.244 62.596 62.300 0.087 0.000 0.983 149 V CB 1.427 33.227 31.823 -0.038 0.000 1.128 149 V HN 1.552 nan 8.190 nan 0.000 0.439 150 A N 6.073 128.955 122.820 0.104 0.000 2.449 150 A HA 0.965 5.280 4.320 -0.009 0.000 0.302 150 A C -1.452 176.094 177.584 -0.063 0.000 1.048 150 A CA -0.564 51.468 52.037 -0.009 0.000 0.708 150 A CB 1.775 20.786 19.000 0.020 0.000 1.274 150 A HN 1.026 nan 8.150 nan 0.000 0.410 151 I N 1.053 121.520 120.570 -0.171 0.000 2.545 151 I HA 0.560 4.725 4.170 -0.009 0.000 0.292 151 I C -0.934 175.186 176.117 0.005 0.000 1.040 151 I CA -0.083 61.054 61.300 -0.271 0.000 1.068 151 I CB 2.451 40.105 38.000 -0.578 0.000 1.251 151 I HN 0.837 nan 8.210 nan 0.000 0.424 152 D N 4.174 124.628 120.400 0.091 0.000 2.655 152 D HA 0.495 5.129 4.640 -0.009 0.000 0.229 152 D C -2.046 174.414 176.300 0.266 0.000 1.229 152 D CA -0.278 53.941 54.000 0.365 0.000 0.807 152 D CB 2.000 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 3.082 123.601 120.400 0.199 0.000 2.414 153 D HA 0.098 4.732 4.640 -0.009 0.000 0.187 153 D C -0.781 175.538 176.300 0.032 0.000 1.255 153 D CA -0.417 53.689 54.000 0.176 0.000 0.825 153 D CB 0.628 41.619 40.800 0.317 0.000 1.912 153 D HN 0.536 nan 8.370 nan 0.000 0.530 154 I N 2.638 123.248 120.570 0.067 0.000 3.045 154 I HA 0.080 4.245 4.170 -0.009 0.000 0.306 154 I C 0.922 176.990 176.117 -0.081 0.000 1.232 154 I CA 0.986 62.277 61.300 -0.015 0.000 1.415 154 I CB -0.418 37.548 38.000 -0.056 0.000 1.364 154 I HN 0.631 nan 8.210 nan 0.000 0.538 155 E N 4.157 124.253 120.200 -0.173 0.000 6.028 155 E HA 0.237 4.581 4.350 -0.009 0.000 0.553 155 E C -0.196 176.156 176.600 -0.414 0.000 1.836 155 E CA 0.028 56.325 56.400 -0.172 0.000 3.049 155 E CB -0.918 28.752 29.700 -0.050 0.000 0.782 155 E HN 1.384 nan 8.360 nan 0.000 0.263 156 G N 0.510 109.088 108.800 -0.370 0.000 2.880 156 G HA2 0.068 4.022 3.960 -0.009 0.000 0.220 156 G HA3 0.068 4.022 3.960 -0.009 0.000 0.220 156 G C 0.820 175.272 174.900 -0.746 0.000 0.486 156 G CA 0.945 45.525 45.100 -0.865 0.000 0.914 156 G HN 1.363 nan 8.290 nan 0.000 0.427 157 A N 4.888 127.560 122.820 -0.247 0.000 1.870 157 A HA -0.156 4.159 4.320 -0.009 0.000 0.219 157 A C 2.262 179.824 177.584 -0.037 0.000 1.286 157 A CA 3.548 55.555 52.037 -0.050 0.000 0.682 157 A CB -1.430 17.645 19.000 0.124 0.000 0.844 157 A HN 2.339 nan 8.150 nan 0.000 0.460 158 W N -0.082 121.244 121.300 0.044 0.000 2.122 158 W HA -0.389 4.264 4.660 -0.012 0.000 0.345 158 W C 1.166 177.717 176.519 0.054 0.000 1.467 158 W CA 1.969 59.337 57.345 0.038 0.000 1.565 158 W CB -1.552 27.924 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 4.589 4.740 -0.009 0.000 0.186 159 N C 2.001 177.568 175.510 0.095 0.000 1.062 159 N CA 1.934 54.986 53.050 0.003 0.000 0.910 159 N CB -0.353 38.093 38.487 -0.068 0.000 0.958 159 N HN 0.541 nan 8.380 nan 0.000 0.445 160 S N 0.108 115.837 115.700 0.048 0.000 2.363 160 S HA -0.265 4.200 4.470 -0.009 0.000 0.218 160 S C 2.155 176.802 174.600 0.079 0.000 1.035 160 S CA 1.568 59.793 58.200 0.041 0.000 1.043 160 S CB -1.212 61.998 63.200 0.017 0.000 0.986 160 S HN 0.429 nan 8.310 nan 0.000 0.423 161 S N 2.168 117.913 115.700 0.074 0.000 2.399 161 S HA -0.165 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 1.517 59.758 58.200 0.067 0.000 1.070 161 S CB -2.197 61.044 63.200 0.068 0.000 0.904 161 S HN 0.671 nan 8.310 nan 0.000 0.456 162 T N 2.976 117.593 114.554 0.104 0.000 2.905 162 T HA 0.216 4.560 4.350 -0.009 0.000 0.299 162 T C -0.071 174.696 174.700 0.112 0.000 1.024 162 T CA 0.035 62.170 62.100 0.058 0.000 1.151 162 T CB 0.364 69.232 68.868 0.001 0.000 0.987 162 T HN 0.506 nan 8.240 nan 0.000 0.535 163 K N 1.726 122.114 120.400 -0.019 0.000 2.174 163 K HA 0.317 4.631 4.320 -0.009 0.000 0.275 163 K C -0.604 175.972 176.600 -0.041 0.000 1.015 163 K CA -0.072 56.234 56.287 0.031 0.000 0.933 163 K CB 0.432 32.916 32.500 -0.027 0.000 1.025 163 K HN 0.585 nan 8.250 nan 0.000 0.463 164 Y N 1.526 121.824 120.300 -0.004 0.000 2.886 164 Y HA 0.110 4.656 4.550 -0.006 0.000 0.244 164 Y C 0.855 176.753 175.900 -0.002 0.000 1.017 164 Y CA 0.881 58.980 58.100 -0.002 0.000 1.389 164 Y CB 0.475 38.932 38.460 -0.005 0.000 1.477 164 Y HN 0.838 nan 8.280 nan 0.000 0.466 165 E N -2.525 117.771 120.200 0.159 0.000 3.112 165 E HA -0.109 4.236 4.350 -0.009 0.000 0.142 165 E C 1.645 178.286 176.600 0.068 0.000 0.663 165 E CA 1.089 57.538 56.400 0.083 0.000 2.917 165 E CB -1.747 27.989 29.700 0.060 0.000 1.914 165 E HN 0.282 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 0.345 4.300 3.960 -0.009 0.000 0.219 166 G HA3 0.345 4.300 3.960 -0.009 0.000 0.219 166 G C 1.191 176.105 174.900 0.023 0.000 1.119 166 G CA 1.489 46.609 45.100 0.034 0.000 0.766 166 G HN 1.309 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 3.639 3.960 -0.009 0.000 0.686 167 G HA3 -0.316 3.639 3.960 -0.009 0.000 0.686 167 G C 0.644 175.539 174.900 -0.009 0.000 1.551 167 G CA 0.286 45.432 45.100 0.076 0.000 1.126 167 G HN 0.403 nan 8.290 nan 0.000 0.603 168 N N 1.208 119.914 118.700 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 3.257 56.248 53.050 -0.098 0.000 0.787 168 N CB -0.255 38.229 38.487 -0.005 0.000 0.665 168 N HN 1.172 nan 8.380 nan 0.000 1.384 169 K N -3.570 116.740 120.400 -0.150 0.000 3.547 169 K HA -0.189 4.126 4.320 -0.009 0.000 0.309 169 K C 0.946 177.370 176.600 -0.294 0.000 1.324 169 K CA 1.327 57.511 56.287 -0.171 0.000 0.988 169 K CB -2.348 30.077 32.500 -0.124 0.000 1.261 169 K HN 0.649 nan 8.250 nan 0.000 0.444 170 G N 2.072 110.703 108.800 -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 0.262 174.967 174.900 -0.324 0.000 0.964 170 G CA 1.512 46.438 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 5.021 4.556 -0.009 0.000 0.294 171 H C 1.012 176.295 175.328 -0.074 0.000 1.079 171 H CA 0.408 56.419 56.048 -0.060 0.000 1.411 171 H CB 0.627 30.360 29.762 -0.050 0.000 1.439 171 H HN 0.613 nan 8.280 nan 0.000 0.474 172 R N 2.931 123.440 120.500 0.015 0.000 2.712 172 R HA 0.336 4.671 4.340 -0.009 0.000 0.272 172 R C -3.635 172.637 176.300 -0.048 0.000 1.032 172 R CA -1.757 54.321 56.100 -0.037 0.000 0.874 172 R CB 0.767 31.021 30.300 -0.077 0.000 1.256 172 R HN 0.292 nan 8.270 nan 0.000 0.468 173 P HA 0.290 nan 4.420 nan 0.000 0.297 173 P C -0.179 177.094 177.300 -0.045 0.000 1.342 173 P CA -0.211 62.843 63.100 -0.077 0.000 0.801 173 P CB 1.422 33.032 31.700 -0.151 0.000 0.920 174 G N 4.247 113.033 108.800 -0.023 0.000 2.394 174 G HA2 0.427 4.381 3.960 -0.009 0.000 0.298 174 G HA3 0.427 4.381 3.960 -0.009 0.000 0.298 174 G C 0.180 175.095 174.900 0.024 0.000 1.087 174 G CA -0.328 44.776 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 1.018 177.129 176.094 0.027 0.000 1.698 175 V CA 0.732 63.078 62.300 0.076 0.000 2.193 175 V CB -0.731 31.130 31.823 0.064 0.000 2.150 175 V HN 1.173 nan 8.190 nan 0.000 0.522 176 K N 1.155 121.565 120.400 0.017 0.000 2.141 176 K HA 0.166 4.480 4.320 -0.009 0.000 0.218 176 K C 0.773 177.331 176.600 -0.071 0.000 1.124 176 K CA 0.987 57.250 56.287 -0.040 0.000 1.450 176 K CB -1.550 30.929 32.500 -0.036 0.000 0.906 176 K HN 1.611 nan 8.250 nan 0.000 0.364 177 G N 0.928 109.677 108.800 -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 44.742 45.100 -0.081 0.000 0.776 177 G HN 0.521 nan 8.290 nan 0.000 0.284 178 G N 0.485 109.203 108.800 -0.136 0.000 2.663 178 G HA2 0.437 4.391 3.960 -0.009 0.000 0.320 178 G HA3 0.437 4.391 3.960 -0.009 0.000 0.320 178 G C -0.860 174.028 174.900 -0.021 0.000 0.937 178 G CA -0.341 44.643 45.100 -0.192 0.000 1.332 178 G HN 0.133 nan 8.290 nan 0.000 0.461 179 Y N 3.245 123.327 120.300 -0.364 0.000 2.470 179 Y HA 0.264 4.808 4.550 -0.009 0.000 0.352 179 Y C 0.376 175.996 175.900 -0.466 0.000 0.967 179 Y CA -2.463 55.281 58.100 -0.594 0.000 1.121 179 Y CB -0.538 37.584 38.460 -0.564 0.000 1.149 179 Y HN 0.603 nan 8.280 nan 0.000 0.641 180 F N -1.164 118.827 119.950 0.068 0.000 3.048 180 F HA -0.257 4.265 4.527 -0.009 0.000 0.287 180 F C -1.987 173.787 175.800 -0.042 0.000 0.796 180 F CA -0.666 57.312 58.000 -0.037 0.000 1.111 180 F CB -2.401 36.470 39.000 -0.216 0.000 1.320 180 F HN 0.193 nan 8.300 nan 0.000 0.430 181 P HA 0.345 nan 4.420 nan 0.000 0.271 181 P C 0.184 177.496 177.300 0.021 0.000 1.216 181 P CA -0.090 63.025 63.100 0.026 0.000 0.771 181 P CB 1.176 32.865 31.700 -0.018 0.000 0.864 182 V N 2.708 122.632 119.914 0.018 0.000 2.763 182 V HA 0.067 4.181 4.120 -0.009 0.000 0.306 182 V C -1.482 174.604 176.094 -0.013 0.000 1.059 182 V CA -0.787 61.520 62.300 0.011 0.000 1.138 182 V CB -0.673 31.151 31.823 0.002 0.000 0.940 182 V HN 0.468 nan 8.190 nan 0.000 0.489 183 P HA -0.316 nan 4.420 nan 0.000 0.236 183 P C -1.285 175.999 177.300 -0.026 0.000 0.763 183 P CA 3.453 66.550 63.100 -0.003 0.000 1.069 183 P CB -1.800 29.908 31.700 0.012 0.000 0.743 184 P HA -0.225 nan 4.420 nan 0.000 0.233 184 P C 1.391 178.687 177.300 -0.007 0.000 1.141 184 P CA 2.308 65.365 63.100 -0.072 0.000 0.951 184 P CB -0.911 30.648 31.700 -0.236 0.000 0.778 185 V N -0.693 119.209 119.914 -0.018 0.000 2.809 185 V HA -0.060 4.055 4.120 -0.009 0.000 0.256 185 V C 1.351 177.420 176.094 -0.043 0.000 1.080 185 V CA 1.259 63.552 62.300 -0.012 0.000 1.102 185 V CB -1.071 30.728 31.823 -0.040 0.000 0.705 185 V HN 0.127 nan 8.190 nan 0.000 0.475 186 D N 0.553 120.942 120.400 -0.019 0.000 2.485 186 D HA 0.166 4.800 4.640 -0.009 0.000 0.221 186 D C 1.554 177.892 176.300 0.064 0.000 1.112 186 D CA 0.704 54.715 54.000 0.020 0.000 0.911 186 D CB 1.217 42.050 40.800 0.054 0.000 1.019 186 D HN 0.330 nan 8.370 nan 0.000 0.516 187 S N 3.030 118.776 115.700 0.076 0.000 2.574 187 S HA -0.257 4.207 4.470 -0.009 0.000 0.307 187 S C 0.842 175.486 174.600 0.073 0.000 1.244 187 S CA 1.206 59.451 58.200 0.074 0.000 1.144 187 S CB -0.501 62.755 63.200 0.094 0.000 1.130 187 S HN 1.273 nan 8.310 nan 0.000 0.444 188 A N -1.684 121.187 122.820 0.084 0.000 2.447 188 A HA 0.370 4.685 4.320 -0.009 0.000 0.348 188 A C 0.217 177.822 177.584 0.035 0.000 0.760 188 A CA 0.088 52.168 52.037 0.073 0.000 0.569 188 A CB -0.566 18.487 19.000 0.088 0.000 1.592 188 A HN 0.186 nan 8.150 nan 0.000 0.368 189 Q N -0.127 119.691 119.800 0.031 0.000 1.879 189 Q HA -0.115 4.219 4.340 -0.009 0.000 0.214 189 Q C 1.241 177.228 176.000 -0.022 0.000 0.973 189 Q CA 1.910 57.709 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 0.838 121.282 120.400 0.075 0.000 3.111 190 D HA -0.282 4.353 4.640 -0.009 0.000 0.190 190 D C 1.648 177.963 176.300 0.024 0.000 1.141 190 D CA 2.263 56.341 54.000 0.131 0.000 0.888 190 D CB -0.740 40.186 40.800 0.210 0.000 0.905 190 D HN 0.301 nan 8.370 nan 0.000 0.497 191 I N 0.344 120.873 120.570 -0.068 0.000 2.163 191 I HA -0.235 3.929 4.170 -0.009 0.000 0.243 191 I C 2.383 178.273 176.117 -0.378 0.000 1.085 191 I CA 1.441 62.461 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 0.007 nan 8.210 nan 0.000 0.408 192 R N 0.755 121.071 120.500 -0.305 0.000 2.078 192 R HA -0.055 4.279 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 1.652 57.513 56.100 -0.397 0.000 0.916 192 R CB -1.093 28.682 30.300 -0.875 0.000 0.821 192 R HN 0.277 nan 8.270 nan 0.000 0.434 193 S N 1.291 116.919 115.700 -0.119 0.000 2.426 193 S HA -0.331 4.134 4.470 -0.009 0.000 0.259 193 S C 1.886 176.518 174.600 0.054 0.000 1.096 193 S CA 2.206 60.517 58.200 0.185 0.000 1.219 193 S CB -0.536 62.778 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 -0.203 4.142 4.350 -0.009 0.000 0.201 194 E C 2.064 178.601 176.600 -0.105 0.000 1.016 194 E CA 1.783 58.144 56.400 -0.064 0.000 0.818 194 E CB -0.348 29.255 29.700 -0.162 0.000 0.749 194 E HN 0.582 nan 8.360 nan 0.000 0.453 195 M N -0.327 119.164 119.600 -0.181 0.000 2.195 195 M HA -0.235 4.239 4.480 -0.009 0.000 0.260 195 M C 2.427 178.671 176.300 -0.095 0.000 1.066 195 M CA 1.364 56.554 55.300 -0.184 0.000 1.089 195 M CB -0.471 31.983 32.600 -0.243 0.000 1.377 195 M HN 0.344 nan 8.290 nan 0.000 0.411 196 C N 0.516 119.804 119.300 -0.020 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 0.477 59.514 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 1.130 122.366 121.223 0.020 0.000 2.026 197 L HA -0.282 4.052 4.340 -0.009 0.000 0.231 197 L C 2.540 179.413 176.870 0.006 0.000 1.095 197 L CA 1.964 56.815 54.840 0.017 0.000 0.810 197 L CB -1.354 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 -1.021 118.887 119.914 -0.009 0.000 2.407 198 V HA -0.332 3.782 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 2.061 64.355 62.300 -0.010 0.000 1.049 198 V CB -0.531 31.275 31.823 -0.028 0.000 0.662 198 V HN 0.390 nan 8.190 nan 0.000 0.455 199 M N -0.327 119.260 119.600 -0.021 0.000 2.073 199 M HA -0.251 4.223 4.480 -0.009 0.000 0.258 199 M C 2.372 178.683 176.300 0.017 0.000 1.070 199 M CA 2.188 57.483 55.300 -0.008 0.000 1.103 199 M CB -0.475 32.115 32.600 -0.018 0.000 1.321 199 M HN 0.413 nan 8.290 nan 0.000 0.405 200 E N -0.351 119.860 120.200 0.019 0.000 2.051 200 E HA -0.297 4.047 4.350 -0.009 0.000 0.192 200 E C 1.912 178.522 176.600 0.017 0.000 0.991 200 E CA 1.581 57.993 56.400 0.020 0.000 0.799 200 E CB -0.402 29.311 29.700 0.020 0.000 0.748 200 E HN 0.562 nan 8.360 nan 0.000 0.449 201 Q N 0.866 120.674 119.800 0.014 0.000 2.082 201 Q HA -0.272 4.062 4.340 -0.009 0.000 0.211 201 Q C 2.165 178.171 176.000 0.011 0.000 1.002 201 Q CA 2.212 58.022 55.803 0.012 0.000 0.868 201 Q CB -0.207 28.536 28.738 0.010 0.000 0.931 201 Q HN 0.194 nan 8.270 nan 0.000 0.414 202 M N -1.390 118.220 119.600 0.017 0.000 2.358 202 M HA -0.010 4.464 4.480 -0.009 0.000 0.264 202 M C 0.888 177.200 176.300 0.020 0.000 1.064 202 M CA 1.752 57.065 55.300 0.022 0.000 1.093 202 M CB 0.349 32.973 32.600 0.040 0.000 1.401 202 M HN 0.544 nan 8.290 nan 0.000 0.440 203 G N -0.696 108.115 108.800 0.019 0.000 2.183 203 G HA2 -0.131 3.824 3.960 -0.009 0.000 0.168 203 G HA3 -0.131 3.824 3.960 -0.009 0.000 0.168 203 G C -0.231 174.677 174.900 0.013 0.000 1.008 203 G CA -0.006 45.103 45.100 0.015 0.000 0.677 203 G HN 0.422 nan 8.290 nan 0.000 0.498 204 L N -0.250 120.987 121.223 0.023 0.000 2.448 204 L HA 0.892 5.226 4.340 -0.009 0.000 0.258 204 L C 0.577 177.459 176.870 0.019 0.000 1.104 204 L CA -1.513 53.342 54.840 0.025 0.000 0.800 204 L CB 1.054 43.148 42.059 0.059 0.000 1.241 204 L HN -0.113 nan 8.230 nan 0.000 0.472 205 V N 1.191 121.112 119.914 0.012 0.000 2.409 205 V HA 0.387 4.501 4.120 -0.009 0.000 0.291 205 V C -0.107 176.014 176.094 0.045 0.000 1.020 205 V CA -0.635 61.674 62.300 0.014 0.000 0.848 205 V CB 1.852 33.665 31.823 -0.016 0.000 0.990 205 V HN 0.473 nan 8.190 nan 0.000 0.430 206 V N 4.883 124.829 119.914 0.052 0.000 2.607 206 V HA 0.337 4.451 4.120 -0.009 0.000 0.289 206 V C 0.854 176.984 176.094 0.060 0.000 1.053 206 V CA -0.104 62.240 62.300 0.074 0.000 0.996 206 V CB 1.595 33.461 31.823 0.073 0.000 0.995 206 V HN 0.981 nan 8.190 nan 0.000 0.476 207 E N 2.385 122.630 120.200 0.075 0.000 2.514 207 E HA 0.556 4.900 4.350 -0.009 0.000 0.215 207 E C 0.113 176.735 176.600 0.037 0.000 0.946 207 E CA 0.565 57.000 56.400 0.058 0.000 1.038 207 E CB 1.388 31.134 29.700 0.077 0.000 1.069 207 E HN 0.819 nan 8.360 nan 0.000 0.503 208 A N 1.276 124.125 122.820 0.050 0.000 2.624 208 A HA 0.315 4.629 4.320 -0.009 0.000 0.303 208 A C -1.688 175.981 177.584 0.143 0.000 0.885 208 A CA -0.919 51.129 52.037 0.018 0.000 0.639 208 A CB 0.038 19.045 19.000 0.012 0.000 1.263 208 A HN 0.303 nan 8.150 nan 0.000 0.396 209 H N 0.045 119.186 119.070 0.119 0.000 2.928 209 H HA 1.010 5.561 4.556 -0.009 0.000 0.371 209 H C -0.618 174.807 175.328 0.162 0.000 1.186 209 H CA -0.137 55.961 56.048 0.083 0.000 1.134 209 H CB 1.129 30.912 29.762 0.036 0.000 1.824 209 H HN 2.040 nan 8.280 nan 0.000 0.554 210 H N -2.165 117.119 119.070 0.356 0.000 2.864 210 H HA 0.246 4.797 4.556 -0.009 0.000 0.265 210 H C -1.649 173.778 175.328 0.165 0.000 1.452 210 H CA -0.996 55.242 56.048 0.316 0.000 1.153 210 H CB 0.413 30.347 29.762 0.287 0.000 1.792 210 H HN 0.868 nan 8.280 nan 0.000 0.472 211 H N 1.218 120.461 119.070 0.288 0.000 2.646 211 H HA 0.226 4.776 4.556 -0.010 0.000 0.325 211 H C -0.056 175.441 175.328 0.282 0.000 1.075 211 H CA 0.045 56.160 56.048 0.111 0.000 1.421 211 H CB 1.068 30.912 29.762 0.135 0.000 1.461 211 H HN 0.624 nan 8.280 nan 0.000 0.525 212 E N 2.705 122.889 120.200 -0.026 0.000 4.367 212 E HA 0.073 4.418 4.350 -0.009 0.000 0.345 212 E C 0.274 176.844 176.600 -0.050 0.000 1.312 212 E CA -0.317 56.128 56.400 0.075 0.000 2.005 212 E CB 0.608 30.208 29.700 -0.165 0.000 1.642 212 E HN 0.460 nan 8.360 nan 0.000 0.783 213 V N -0.098 119.606 119.914 -0.350 0.000 3.023 213 V HA 0.497 4.611 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 61.652 62.300 -0.409 0.000 1.383 213 V CB -0.299 31.121 31.823 -0.671 0.000 1.388 213 V HN 0.438 nan 8.190 nan 0.000 0.551 214 A N -0.157 122.625 122.820 -0.064 0.000 2.357 214 A HA 0.598 4.913 4.320 -0.009 0.000 0.295 214 A C 1.204 178.889 177.584 0.168 0.000 1.121 214 A CA 0.298 52.368 52.037 0.056 0.000 0.742 214 A CB 1.047 20.107 19.000 0.099 0.000 1.181 214 A HN 0.500 nan 8.150 nan 0.000 0.454 215 T N 0.846 115.492 114.554 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 64.683 62.100 0.135 0.000 1.104 215 T CB -0.638 68.379 68.868 0.248 0.000 0.792 215 T HN 1.991 nan 8.240 nan 0.000 0.505 216 A N 1.136 124.147 122.820 0.320 0.000 2.938 216 A HA 0.661 4.975 4.320 -0.009 0.000 0.344 216 A C 1.143 178.995 177.584 0.447 0.000 1.142 216 A CA 0.202 52.431 52.037 0.320 0.000 0.841 216 A CB -0.187 18.978 19.000 0.275 0.000 1.083 216 A HN 1.772 nan 8.150 nan 0.000 0.479 217 G N 0.522 109.434 108.800 0.187 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 0.069 45.142 45.100 -0.045 0.000 0.863 217 G HN 0.742 nan 8.290 nan 0.000 0.495 218 Q N -0.092 119.223 119.800 -0.809 0.000 2.307 218 Q HA 0.346 4.681 4.340 -0.009 0.000 0.259 218 Q C 0.115 175.480 176.000 -1.057 0.000 0.998 218 Q CA 0.173 55.266 55.803 -1.183 0.000 0.923 218 Q CB 0.343 28.429 28.738 -1.087 0.000 1.196 218 Q HN 0.623 nan 8.270 nan 0.000 0.416 219 N N 2.319 120.347 118.700 -1.119 0.000 2.238 219 N HA 0.332 5.066 4.740 -0.009 0.000 0.302 219 N C -1.499 173.197 175.510 -1.357 0.000 1.072 219 N CA -0.605 51.759 53.050 -1.143 0.000 0.792 219 N CB 2.078 40.021 38.487 -0.907 0.000 1.425 219 N HN 0.422 nan 8.380 nan 0.000 0.478 220 E N 1.415 121.094 120.200 -0.868 0.000 2.292 220 E HA 0.527 4.871 4.350 -0.009 0.000 0.272 220 E C -1.762 174.684 176.600 -0.257 0.000 0.881 220 E CA -0.739 55.328 56.400 -0.554 0.000 0.754 220 E CB 1.574 30.974 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 0.720 4.834 4.120 -0.009 0.000 0.301 221 V C -0.268 176.026 176.094 0.334 0.000 1.034 221 V CA -0.762 61.706 62.300 0.281 0.000 0.865 221 V CB 1.317 33.340 31.823 0.334 0.000 0.995 221 V HN 0.780 nan 8.190 nan 0.000 0.424 222 A N 3.209 126.164 122.820 0.225 0.000 2.312 222 A HA 0.916 5.231 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 1.650 116.271 114.554 0.112 0.000 2.928 223 T HA 0.349 4.693 4.350 -0.009 0.000 0.296 223 T C -0.133 174.614 174.700 0.078 0.000 1.000 223 T CA -0.506 61.655 62.100 0.102 0.000 0.989 223 T CB 1.030 69.977 68.868 0.131 0.000 1.005 223 T HN 0.696 nan 8.240 nan 0.000 0.442 224 R N 2.358 122.901 120.500 0.072 0.000 2.504 224 R HA 0.149 4.483 4.340 -0.009 0.000 0.291 224 R C 0.588 176.845 176.300 -0.071 0.000 0.974 224 R CA -0.182 55.967 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 1.996 121.943 119.950 -0.005 0.000 2.670 225 F HA -0.135 4.386 4.527 -0.009 0.000 0.325 225 F C 0.241 176.030 175.800 -0.018 0.000 1.125 225 F CA -0.065 57.922 58.000 -0.021 0.000 1.345 225 F CB 0.181 39.161 39.000 -0.034 0.000 1.019 225 F HN 0.574 nan 8.300 nan 0.000 0.640 226 N N -2.110 116.568 118.700 -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 -0.012 52.977 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 1.213 175.981 174.700 0.115 0.000 1.014 227 T CA -0.603 61.545 62.100 0.080 0.000 0.986 227 T CB 1.451 70.353 68.868 0.056 0.000 1.021 227 T HN 0.603 nan 8.240 nan 0.000 0.458 228 M N 1.766 121.489 119.600 0.203 0.000 2.255 228 M HA -0.127 4.347 4.480 -0.009 0.000 0.260 228 M C 2.030 178.426 176.300 0.159 0.000 1.069 228 M CA 2.470 57.865 55.300 0.158 0.000 1.089 228 M CB -2.313 30.396 32.600 0.182 0.000 1.269 228 M HN 0.604 nan 8.290 nan 0.000 0.434 229 T N 0.084 114.736 114.554 0.163 0.000 2.649 229 T HA -0.223 4.121 4.350 -0.009 0.000 0.268 229 T C 1.807 176.614 174.700 0.178 0.000 1.036 229 T CA 2.341 64.542 62.100 0.169 0.000 1.157 229 T CB -0.403 68.510 68.868 0.075 0.000 0.861 229 T HN 0.408 nan 8.240 nan 0.000 0.445 230 K N 0.896 121.362 120.400 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 1.433 57.770 56.287 0.083 0.000 0.937 230 K CB -0.177 32.342 32.500 0.033 0.000 0.721 230 K HN 0.139 nan 8.250 nan 0.000 0.438 231 K N 0.425 120.858 120.400 0.054 0.000 2.020 231 K HA -0.198 4.116 4.320 -0.009 0.000 0.212 231 K C 1.822 178.492 176.600 0.116 0.000 1.050 231 K CA 1.830 58.137 56.287 0.033 0.000 0.929 231 K CB -0.605 31.868 32.500 -0.044 0.000 0.714 231 K HN 0.246 nan 8.250 nan 0.000 0.443 232 A N 1.926 124.880 122.820 0.223 0.000 1.881 232 A HA -0.315 3.999 4.320 -0.009 0.000 0.219 232 A C 2.023 179.572 177.584 -0.058 0.000 1.215 232 A CA 2.576 54.767 52.037 0.257 0.000 0.648 232 A CB -1.359 17.840 19.000 0.332 0.000 0.832 232 A HN 0.792 nan 8.150 nan 0.000 0.455 233 D N -0.466 120.008 120.400 0.125 0.000 2.263 233 D HA -0.176 4.458 4.640 -0.009 0.000 0.208 233 D C 1.473 177.803 176.300 0.050 0.000 0.971 233 D CA 1.407 55.480 54.000 0.121 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 0.239 120.470 120.200 0.052 0.000 2.106 234 E HA -0.097 4.248 4.350 -0.009 0.000 0.192 234 E C 2.365 178.993 176.600 0.048 0.000 0.984 234 E CA 0.289 56.719 56.400 0.050 0.000 0.806 234 E CB 0.120 29.847 29.700 0.045 0.000 0.750 234 E HN 0.355 nan 8.360 nan 0.000 0.458 235 I N 1.562 122.130 120.570 -0.004 0.000 2.208 235 I HA -0.250 3.915 4.170 -0.009 0.000 0.245 235 I C 2.335 178.410 176.117 -0.069 0.000 1.097 235 I CA 1.275 62.535 61.300 -0.067 0.000 1.363 235 I CB -0.995 36.913 38.000 -0.153 0.000 1.051 235 I HN 0.104 nan 8.210 nan 0.000 0.413 236 Q N 0.278 120.018 119.800 -0.099 0.000 2.152 236 Q HA -0.163 4.171 4.340 -0.009 0.000 0.206 236 Q C 2.127 178.135 176.000 0.013 0.000 0.985 236 Q CA 1.400 57.161 55.803 -0.069 0.000 0.863 236 Q CB -0.269 28.435 28.738 -0.057 0.000 0.904 236 Q HN 0.420 nan 8.270 nan 0.000 0.422 237 I N -1.152 119.445 120.570 0.045 0.000 2.296 237 I HA -0.198 3.966 4.170 -0.009 0.000 0.242 237 I C 2.082 178.259 176.117 0.101 0.000 1.087 237 I CA 0.689 62.040 61.300 0.084 0.000 1.393 237 I CB -1.638 36.402 38.000 0.068 0.000 1.093 237 I HN 0.176 nan 8.210 nan 0.000 0.421 238 Y N 2.629 122.908 120.300 -0.034 0.000 2.133 238 Y HA -0.350 4.195 4.550 -0.009 0.000 0.279 238 Y C 2.546 178.376 175.900 -0.117 0.000 1.209 238 Y CA 2.106 60.174 58.100 -0.054 0.000 1.152 238 Y CB -0.183 38.241 38.460 -0.060 0.000 0.961 238 Y HN 0.082 nan 8.280 nan 0.000 0.512 239 K N -1.056 119.356 120.400 0.019 0.000 1.973 239 K HA -0.241 4.073 4.320 -0.009 0.000 0.210 239 K C 2.027 178.553 176.600 -0.123 0.000 1.045 239 K CA 1.711 57.854 56.287 -0.240 0.000 0.937 239 K CB -1.171 31.088 32.500 -0.402 0.000 0.721 239 K HN 0.466 nan 8.250 nan 0.000 0.438 240 Y N 2.035 122.281 120.300 -0.091 0.000 2.132 240 Y HA -0.320 4.225 4.550 -0.009 0.000 0.280 240 Y C 2.087 177.964 175.900 -0.039 0.000 1.193 240 Y CA 1.400 59.500 58.100 -0.000 0.000 1.157 240 Y CB -0.408 38.061 38.460 0.015 0.000 0.966 240 Y HN -0.182 nan 8.280 nan 0.000 0.511 241 V N -1.024 118.871 119.914 -0.031 0.000 2.307 241 V HA -0.282 3.832 4.120 -0.009 0.000 0.245 241 V C 2.302 178.227 176.094 -0.282 0.000 1.045 241 V CA 1.601 63.803 62.300 -0.163 0.000 1.024 241 V CB -0.532 31.232 31.823 -0.099 0.000 0.651 241 V HN 0.386 nan 8.190 nan 0.000 0.449 242 V N -0.407 119.286 119.914 -0.368 0.000 2.220 242 V HA -0.362 3.752 4.120 -0.009 0.000 0.246 242 V C 2.177 178.070 176.094 -0.334 0.000 1.049 242 V CA 2.652 64.638 62.300 -0.523 0.000 1.003 242 V CB -1.023 30.335 31.823 -0.775 0.000 0.634 242 V HN 0.656 nan 8.190 nan 0.000 0.444 243 H N -0.234 118.718 119.070 -0.197 0.000 2.330 243 H HA -0.273 4.278 4.556 -0.009 0.000 0.290 243 H C 2.374 177.610 175.328 -0.152 0.000 1.111 243 H CA 2.332 58.303 56.048 -0.129 0.000 1.226 243 H CB -0.041 29.684 29.762 -0.062 0.000 1.355 243 H HN 0.482 nan 8.280 nan 0.000 0.485 244 N N -0.725 117.911 118.700 -0.106 0.000 2.148 244 N HA -0.105 4.630 4.740 -0.009 0.000 0.186 244 N C 1.927 177.398 175.510 -0.064 0.000 1.031 244 N CA 1.033 53.983 53.050 -0.166 0.000 0.848 244 N CB 0.124 38.358 38.487 -0.423 0.000 1.005 244 N HN -0.014 nan 8.380 nan 0.000 0.427 245 V N 1.283 121.116 119.914 -0.135 0.000 2.295 245 V HA -0.227 3.888 4.120 -0.009 0.000 0.246 245 V C 2.296 178.336 176.094 -0.089 0.000 1.049 245 V CA 1.906 64.130 62.300 -0.126 0.000 1.024 245 V CB -1.061 30.581 31.823 -0.301 0.000 0.648 245 V HN 0.367 nan 8.190 nan 0.000 0.447 246 A N -0.111 122.614 122.820 -0.157 0.000 1.903 246 A HA -0.362 3.952 4.320 -0.009 0.000 0.219 246 A C 2.288 179.917 177.584 0.074 0.000 1.191 246 A CA 2.533 54.516 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 0.766 nan 8.150 nan 0.000 0.451 247 H N -0.211 118.855 119.070 -0.008 0.000 2.436 247 H HA -0.009 4.541 4.556 -0.009 0.000 0.294 247 H C 2.094 177.465 175.328 0.073 0.000 1.048 247 H CA 1.528 57.595 56.048 0.033 0.000 1.353 247 H CB -0.297 29.468 29.762 0.005 0.000 1.414 247 H HN 0.560 nan 8.280 nan 0.000 0.536 248 R N -0.359 120.291 120.500 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 0.813 57.046 56.100 0.222 0.000 0.989 248 R CB -0.414 30.021 30.300 0.225 0.000 0.876 248 R HN 0.286 nan 8.270 nan 0.000 0.457 249 F N -0.894 119.030 119.950 -0.043 0.000 2.234 249 F HA 0.101 4.622 4.527 -0.009 0.000 0.296 249 F C 1.730 177.495 175.800 -0.059 0.000 1.089 249 F CA 0.914 58.889 58.000 -0.042 0.000 1.343 249 F CB 0.582 39.566 39.000 -0.028 0.000 1.040 249 F HN 0.394 nan 8.300 nan 0.000 0.498 250 G N -0.121 108.731 108.800 0.087 0.000 2.870 250 G HA2 -0.084 3.870 3.960 -0.009 0.000 0.216 250 G HA3 -0.084 3.870 3.960 -0.009 0.000 0.216 250 G C -0.091 174.820 174.900 0.019 0.000 0.973 250 G CA -0.635 44.461 45.100 -0.006 0.000 0.807 250 G HN 0.144 nan 8.290 nan 0.000 0.573 251 K N 0.182 120.619 120.400 0.062 0.000 2.280 251 K HA 0.741 5.056 4.320 -0.009 0.000 0.234 251 K C -0.680 175.982 176.600 0.104 0.000 1.028 251 K CA -0.619 55.724 56.287 0.094 0.000 0.882 251 K CB 1.677 34.242 32.500 0.108 0.000 1.194 251 K HN -0.013 nan 8.250 nan 0.000 0.458 252 T N 0.572 115.214 114.554 0.146 0.000 2.867 252 T HA 0.566 4.911 4.350 -0.009 0.000 0.282 252 T C -1.116 173.642 174.700 0.096 0.000 1.000 252 T CA -0.493 61.705 62.100 0.163 0.000 1.042 252 T CB 1.185 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 2.351 125.226 122.820 0.093 0.000 2.350 253 A HA 0.781 5.095 4.320 -0.009 0.000 0.324 253 A C -0.175 177.418 177.584 0.014 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 -0.201 0.000 1.236 253 A HN 0.687 nan 8.150 nan 0.000 0.457 254 T N 1.213 115.679 114.554 -0.147 0.000 2.928 254 T HA 0.506 4.850 4.350 -0.009 0.000 0.296 254 T C -0.999 173.610 174.700 -0.153 0.000 1.000 254 T CA -0.209 61.881 62.100 -0.016 0.000 0.989 254 T CB 0.046 68.988 68.868 0.124 0.000 1.005 254 T HN 0.359 nan 8.240 nan 0.000 0.442 255 F N 4.729 124.807 119.950 0.213 0.000 2.757 255 F HA 0.318 4.839 4.527 -0.009 0.000 0.292 255 F C 1.092 176.987 175.800 0.157 0.000 1.204 255 F CA -0.658 57.450 58.000 0.180 0.000 1.417 255 F CB -0.588 38.484 39.000 0.119 0.000 1.001 255 F HN 0.471 nan 8.300 nan 0.000 0.508 256 M N -0.558 119.173 119.600 0.218 0.000 2.255 256 M HA 0.382 4.856 4.480 -0.009 0.000 0.336 256 M C -1.869 174.532 176.300 0.169 0.000 1.135 256 M CA -1.642 53.757 55.300 0.165 0.000 1.145 256 M CB 0.350 33.013 32.600 0.106 0.000 1.473 256 M HN -0.266 nan 8.290 nan 0.000 0.462 257 P HA 0.008 nan 4.420 nan 0.000 0.224 257 P C -0.042 177.340 177.300 0.138 0.000 1.157 257 P CA 1.296 64.480 63.100 0.140 0.000 0.799 257 P CB 0.182 31.940 31.700 0.096 0.000 0.809 258 K N -0.594 119.862 120.400 0.093 0.000 3.350 258 K HA 0.213 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 0.536 33.099 32.500 0.104 0.000 0.872 258 K HN -0.184 nan 8.250 nan 0.000 0.561 259 P HA -0.209 nan 4.420 nan 0.000 0.216 259 P C 0.106 177.340 177.300 -0.110 0.000 1.157 259 P CA 1.500 64.534 63.100 -0.109 0.000 0.880 259 P CB 0.068 31.657 31.700 -0.185 0.000 0.791 260 M N -3.287 116.249 119.600 -0.107 0.000 2.690 260 M HA 0.552 5.027 4.480 -0.009 0.000 0.302 260 M C -0.589 175.791 176.300 0.134 0.000 1.234 260 M CA -1.322 53.969 55.300 -0.014 0.000 0.853 260 M CB 1.663 34.224 32.600 -0.064 0.000 1.748 260 M HN -0.294 nan 8.290 nan 0.000 0.469 261 F N 1.495 121.438 119.950 -0.013 0.000 2.405 261 F HA 0.656 5.177 4.527 -0.010 0.000 0.355 261 F C 0.707 176.531 175.800 0.040 0.000 1.121 261 F CA 0.113 58.125 58.000 0.021 0.000 1.112 261 F CB 0.857 39.865 39.000 0.013 0.000 1.126 261 F HN 0.915 nan 8.300 nan 0.000 0.481 262 G N 3.919 112.573 108.800 -0.243 0.000 2.207 262 G HA2 -0.238 3.716 3.960 -0.009 0.000 0.216 262 G HA3 -0.238 3.716 3.960 -0.009 0.000 0.216 262 G C -0.422 174.442 174.900 -0.061 0.000 1.053 262 G CA 0.316 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 -1.484 118.959 120.400 0.072 0.000 2.750 263 D HA 0.322 4.956 4.640 -0.009 0.000 0.142 263 D C 1.344 177.754 176.300 0.183 0.000 1.370 263 D CA 0.243 54.335 54.000 0.153 0.000 1.563 263 D CB 0.235 41.165 40.800 0.217 0.000 1.697 263 D HN 0.035 nan 8.370 nan 0.000 0.188 264 N N -0.735 118.131 118.700 0.277 0.000 1.842 264 N HA 0.078 4.812 4.740 -0.009 0.000 0.226 264 N C -0.320 175.333 175.510 0.239 0.000 1.431 264 N CA 0.746 53.912 53.050 0.192 0.000 0.722 264 N CB 0.962 39.496 38.487 0.078 0.000 1.040 264 N HN 0.360 nan 8.380 nan 0.000 0.534 265 G N 2.643 111.675 108.800 0.387 0.000 2.637 265 G HA2 -0.263 3.691 3.960 -0.009 0.000 0.331 265 G HA3 -0.263 3.691 3.960 -0.009 0.000 0.331 265 G C 0.240 175.292 174.900 0.254 0.000 0.110 265 G CA 1.072 46.389 45.100 0.361 0.000 1.187 265 G HN 0.389 nan 8.290 nan 0.000 0.548 266 S N 1.250 117.111 115.700 0.269 0.000 2.536 266 S HA 0.382 4.846 4.470 -0.009 0.000 0.294 266 S C 0.915 175.601 174.600 0.144 0.000 1.289 266 S CA 0.163 58.443 58.200 0.134 0.000 1.035 266 S CB 1.279 64.576 63.200 0.162 0.000 0.783 266 S HN 1.940 nan 8.310 nan 0.000 0.497 267 G N 0.349 109.215 108.800 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 -1.174 173.788 174.900 0.103 0.000 1.403 267 G CA -1.015 44.163 45.100 0.129 0.000 0.954 267 G HN 0.774 nan 8.290 nan 0.000 0.500 268 M N 2.821 122.489 119.600 0.113 0.000 2.152 268 M HA 0.367 4.842 4.480 -0.009 0.000 0.354 268 M C -0.303 176.089 176.300 0.154 0.000 1.173 268 M CA -0.508 54.842 55.300 0.082 0.000 1.110 268 M CB -0.235 32.388 32.600 0.039 0.000 1.366 268 M HN 0.649 nan 8.290 nan 0.000 0.415 269 H N 2.918 121.989 119.070 0.002 0.000 2.790 269 H HA 0.250 4.800 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 -0.555 55.490 56.048 -0.005 0.000 1.426 269 H CB 0.614 30.356 29.762 -0.034 0.000 1.424 269 H HN 0.789 nan 8.280 nan 0.000 0.599 270 C N 2.811 122.204 119.300 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 58.029 59.018 0.212 0.000 1.377 270 C CB -0.440 27.524 27.740 0.373 0.000 2.038 270 C HN 0.829 nan 8.230 nan 0.000 0.457 271 H N 3.587 122.691 119.070 0.058 0.000 2.487 271 H HA 0.739 5.290 4.556 -0.009 0.000 0.333 271 H C 0.209 175.413 175.328 -0.206 0.000 1.114 271 H CA -0.332 55.682 56.048 -0.058 0.000 1.310 271 H CB 1.296 31.027 29.762 -0.051 0.000 1.462 271 H HN 0.834 nan 8.280 nan 0.000 0.516 272 M N 0.795 120.242 119.600 -0.255 0.000 2.833 272 M HA 0.519 4.993 4.480 -0.009 0.000 0.270 272 M C -1.532 174.248 176.300 -0.867 0.000 1.209 272 M CA -0.898 54.019 55.300 -0.639 0.000 0.826 272 M CB 2.708 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 1.372 116.406 115.700 -1.110 0.000 2.675 273 S HA 0.574 5.038 4.470 -0.009 0.000 0.297 273 S C -1.949 172.068 174.600 -0.972 0.000 1.035 273 S CA -0.945 56.266 58.200 -1.649 0.000 0.852 273 S CB 1.107 63.626 63.200 -1.135 0.000 1.051 273 S HN 1.116 nan 8.310 nan 0.000 0.451 274 L N 1.732 122.442 121.223 -0.855 0.000 2.334 274 L HA 1.115 5.449 4.340 -0.009 0.000 0.270 274 L C 0.292 177.129 176.870 -0.054 0.000 1.018 274 L CA -0.738 53.976 54.840 -0.209 0.000 0.811 274 L CB 0.895 42.949 42.059 -0.008 0.000 1.271 274 L HN 1.130 nan 8.230 nan 0.000 0.443 275 A N 0.440 123.250 122.820 -0.018 0.000 2.515 275 A HA 0.807 5.122 4.320 -0.009 0.000 0.296 275 A C 0.105 177.703 177.584 0.025 0.000 1.094 275 A CA -0.472 51.569 52.037 0.005 0.000 0.718 275 A CB 1.938 20.924 19.000 -0.024 0.000 1.307 275 A HN 0.614 nan 8.150 nan 0.000 0.408 276 K N 0.255 120.669 120.400 0.023 0.000 2.218 276 K HA 0.170 4.485 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 1.216 57.516 56.287 0.021 0.000 0.946 276 K CB -0.414 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 -0.881 117.824 118.700 0.009 0.000 2.335 277 N HA 0.055 4.789 4.740 -0.009 0.000 0.197 277 N C 0.661 176.175 175.510 0.006 0.000 1.045 277 N CA 1.169 54.223 53.050 0.007 0.000 0.928 277 N CB 0.243 38.733 38.487 0.004 0.000 1.118 277 N HN 0.338 nan 8.380 nan 0.000 0.471 278 G N 1.221 110.023 108.800 0.002 0.000 5.252 278 G HA2 0.202 4.157 3.960 -0.009 0.000 0.214 278 G HA3 0.202 4.157 3.960 -0.009 0.000 0.214 278 G C -0.829 174.067 174.900 -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 -1.409 113.142 114.554 -0.006 0.000 2.949 279 T HA 0.421 4.766 4.350 -0.009 0.000 0.300 279 T C -0.436 174.264 174.700 -0.001 0.000 0.988 279 T CA -0.980 61.117 62.100 -0.005 0.000 0.993 279 T CB 0.947 69.816 68.868 0.002 0.000 0.984 279 T HN 0.332 nan 8.240 nan 0.000 0.442 280 N N 4.171 122.867 118.700 -0.007 0.000 2.558 280 N HA 0.208 4.943 4.740 -0.009 0.000 0.233 280 N C 1.037 176.589 175.510 0.069 0.000 1.038 280 N CA -1.098 51.956 53.050 0.006 0.000 0.934 280 N CB 0.846 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 -1.109 120.170 121.223 0.094 0.000 2.922 281 L HA 0.036 4.371 4.340 -0.009 0.000 0.255 281 L C 0.224 177.170 176.870 0.125 0.000 1.165 281 L CA 0.645 55.538 54.840 0.088 0.000 0.875 281 L CB -1.991 40.106 42.059 0.064 0.000 1.075 281 L HN 0.491 nan 8.230 nan 0.000 0.453 282 F N -0.529 119.372 119.950 -0.082 0.000 2.714 282 F HA 0.265 4.786 4.527 -0.009 0.000 0.294 282 F C 1.885 177.638 175.800 -0.079 0.000 1.120 282 F CA -0.029 57.911 58.000 -0.100 0.000 1.398 282 F CB 0.155 39.051 39.000 -0.172 0.000 1.120 282 F HN 0.200 nan 8.300 nan 0.000 0.589 283 S N -0.891 114.858 115.700 0.082 0.000 2.661 283 S HA 0.671 5.136 4.470 -0.009 0.000 0.265 283 S C 0.342 174.944 174.600 0.004 0.000 1.225 283 S CA 0.360 58.572 58.200 0.021 0.000 0.986 283 S CB 0.665 63.866 63.200 0.001 0.000 1.008 283 S HN 0.544 nan 8.310 nan 0.000 0.565 284 G N 1.155 109.952 108.800 -0.005 0.000 2.302 284 G HA2 0.125 4.080 3.960 -0.009 0.000 0.264 284 G HA3 0.125 4.080 3.960 -0.009 0.000 0.264 284 G C -1.522 173.375 174.900 -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 0.171 120.574 120.400 0.005 0.000 2.549 285 D HA 0.500 5.135 4.640 -0.009 0.000 0.270 285 D C 0.145 176.464 176.300 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 42.368 40.800 0.016 0.000 1.154 285 D HN 1.549 nan 8.370 nan 0.000 0.602 286 K N -0.176 120.256 120.400 0.054 0.000 6.320 286 K HA -0.245 4.069 4.320 -0.009 0.000 0.744 286 K C -1.436 175.261 176.600 0.162 0.000 1.766 286 K CA -0.263 56.084 56.287 0.101 0.000 1.669 286 K CB -2.138 30.414 32.500 0.087 0.000 2.014 286 K HN 0.655 nan 8.250 nan 0.000 0.322 287 Y N 1.471 121.784 120.300 0.021 0.000 2.666 287 Y HA -0.189 4.356 4.550 -0.009 0.000 0.047 287 Y C 0.676 176.586 175.900 0.016 0.000 1.851 287 Y CA 2.139 60.258 58.100 0.032 0.000 1.295 287 Y CB -1.221 37.270 38.460 0.051 0.000 1.947 287 Y HN 1.885 nan 8.280 nan 0.000 0.279 288 A N 2.967 125.488 122.820 -0.498 0.000 2.783 288 A HA 0.149 4.463 4.320 -0.009 0.000 0.292 288 A C 2.486 179.926 177.584 -0.239 0.000 1.495 288 A CA 2.351 54.097 52.037 -0.485 0.000 0.787 288 A CB -1.890 16.570 19.000 -0.899 0.000 1.017 288 A HN 3.118 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 0.350 175.216 174.900 -0.058 0.000 1.199 289 G CA 0.167 45.222 45.100 -0.074 0.000 0.941 289 G HN 2.203 nan 8.290 nan 0.000 0.569 290 L N -1.988 119.209 121.223 -0.044 0.000 5.435 290 L HA 0.124 4.459 4.340 -0.009 0.000 0.289 290 L C 0.530 177.392 176.870 -0.013 0.000 1.068 290 L CA 1.771 56.595 54.840 -0.027 0.000 1.213 290 L CB -0.856 41.179 42.059 -0.039 0.000 1.970 290 L HN 2.885 nan 8.230 nan 0.000 0.824 291 S N -2.268 113.418 115.700 -0.023 0.000 2.608 291 S HA 0.415 4.880 4.470 -0.009 0.000 0.285 291 S C -0.002 174.606 174.600 0.013 0.000 1.108 291 S CA -0.069 58.129 58.200 -0.004 0.000 0.858 291 S CB 1.592 64.781 63.200 -0.019 0.000 1.077 291 S HN 0.765 nan 8.310 nan 0.000 0.450 292 E N 1.493 121.743 120.200 0.083 0.000 2.351 292 E HA -0.333 4.011 4.350 -0.009 0.000 0.249 292 E C 1.893 178.702 176.600 0.348 0.000 1.062 292 E CA 2.960 59.511 56.400 0.252 0.000 1.066 292 E CB -0.414 29.391 29.700 0.175 0.000 0.955 292 E HN 0.659 nan 8.360 nan 0.000 0.504 293 Q N -0.641 119.225 119.800 0.110 0.000 2.045 293 Q HA -0.370 3.965 4.340 -0.009 0.000 0.215 293 Q C 2.180 178.123 176.000 -0.095 0.000 1.026 293 Q CA 2.209 57.998 55.803 -0.024 0.000 0.885 293 Q CB -0.955 27.695 28.738 -0.146 0.000 0.984 293 Q HN 0.480 nan 8.270 nan 0.000 0.414 294 A N 0.811 123.377 122.820 -0.424 0.000 1.881 294 A HA -0.254 4.060 4.320 -0.009 0.000 0.219 294 A C 2.285 179.739 177.584 -0.218 0.000 1.215 294 A CA 2.189 53.810 52.037 -0.693 0.000 0.648 294 A CB -1.042 17.688 19.000 -0.451 0.000 0.832 294 A HN 0.315 nan 8.150 nan 0.000 0.455 295 L N -1.697 119.443 121.223 -0.138 0.000 2.034 295 L HA -0.296 4.038 4.340 -0.009 0.000 0.217 295 L C 2.543 179.258 176.870 -0.259 0.000 1.077 295 L CA 2.337 57.036 54.840 -0.235 0.000 0.769 295 L CB -1.176 40.740 42.059 -0.238 0.000 0.890 295 L HN 0.564 nan 8.230 nan 0.000 0.435 296 Y N -2.922 117.364 120.300 -0.025 0.000 2.207 296 Y HA -0.305 4.239 4.550 -0.009 0.000 0.287 296 Y C 2.447 178.350 175.900 0.004 0.000 1.156 296 Y CA 1.531 59.636 58.100 0.007 0.000 1.182 296 Y CB -0.765 37.703 38.460 0.014 0.000 0.979 296 Y HN 0.080 nan 8.280 nan 0.000 0.521 297 Y N 0.307 120.629 120.300 0.037 0.000 2.060 297 Y HA -0.291 4.254 4.550 -0.009 0.000 0.276 297 Y C 2.281 178.206 175.900 0.042 0.000 1.127 297 Y CA 1.860 59.993 58.100 0.055 0.000 1.104 297 Y CB -0.707 37.742 38.460 -0.019 0.000 0.983 297 Y HN -0.036 nan 8.280 nan 0.000 0.483 298 I N 0.388 121.063 120.570 0.175 0.000 2.285 298 I HA -0.388 3.776 4.170 -0.009 0.000 0.253 298 I C 2.538 178.666 176.117 0.018 0.000 1.104 298 I CA 1.723 63.064 61.300 0.068 0.000 1.372 298 I CB -1.214 36.710 38.000 -0.128 0.000 1.057 298 I HN 0.383 nan 8.210 nan 0.000 0.431 299 G N 0.266 109.039 108.800 -0.046 0.000 2.524 299 G HA2 -0.143 3.812 3.960 -0.009 0.000 0.215 299 G HA3 -0.143 3.812 3.960 -0.009 0.000 0.215 299 G C 1.812 176.677 174.900 -0.058 0.000 1.239 299 G CA 0.820 45.878 45.100 -0.071 0.000 0.798 299 G HN 0.489 nan 8.290 nan 0.000 0.557 300 G N 0.646 109.415 108.800 -0.051 0.000 2.649 300 G HA2 -0.297 3.658 3.960 -0.009 0.000 0.220 300 G HA3 -0.297 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 2.462 47.532 45.100 -0.051 0.000 0.777 300 G HN 0.452 nan 8.290 nan 0.000 0.602 301 V N 1.969 121.885 119.914 0.004 0.000 2.214 301 V HA -0.231 3.883 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 1.757 64.117 62.300 0.101 0.000 0.993 301 V CB -0.893 31.039 31.823 0.182 0.000 0.633 301 V HN 0.344 nan 8.190 nan 0.000 0.449 302 I N 0.191 120.794 120.570 0.056 0.000 2.182 302 I HA -0.378 3.786 4.170 -0.009 0.000 0.248 302 I C 2.540 178.594 176.117 -0.104 0.000 1.073 302 I CA 2.670 63.976 61.300 0.009 0.000 1.335 302 I CB -1.036 36.974 38.000 0.018 0.000 1.031 302 I HN 0.433 nan 8.210 nan 0.000 0.420 303 K N 0.998 121.267 120.400 -0.218 0.000 1.978 303 K HA -0.154 4.160 4.320 -0.009 0.000 0.214 303 K C 1.744 178.002 176.600 -0.570 0.000 1.049 303 K CA 1.562 57.581 56.287 -0.447 0.000 0.939 303 K CB -0.212 31.892 32.500 -0.659 0.000 0.721 303 K HN 0.462 nan 8.250 nan 0.000 0.441 304 H N -0.393 118.523 119.070 -0.258 0.000 2.568 304 H HA 0.328 4.878 4.556 -0.009 0.000 0.302 304 H C 1.262 176.502 175.328 -0.147 0.000 1.065 304 H CA 0.337 56.197 56.048 -0.313 0.000 1.140 304 H CB 0.215 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 2.167 124.971 122.820 -0.027 0.000 1.881 305 A HA -0.310 4.005 4.320 -0.009 0.000 0.219 305 A C 2.320 179.903 177.584 -0.002 0.000 1.215 305 A CA 1.920 53.972 52.037 0.024 0.000 0.648 305 A CB -0.303 18.678 19.000 -0.031 0.000 0.832 305 A HN 0.371 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 2.376 179.018 176.600 0.069 0.000 1.053 306 K CA 1.477 57.766 56.287 0.004 0.000 0.946 306 K CB -0.629 31.867 32.500 -0.006 0.000 0.723 306 K HN 0.476 nan 8.250 nan 0.000 0.446 307 A N 2.287 125.166 122.820 0.098 0.000 1.927 307 A HA -0.220 4.094 4.320 -0.009 0.000 0.220 307 A C 2.238 179.928 177.584 0.176 0.000 1.185 307 A CA 2.063 54.191 52.037 0.153 0.000 0.639 307 A CB -0.998 18.137 19.000 0.225 0.000 0.820 307 A HN 0.394 nan 8.150 nan 0.000 0.451 308 I N 0.405 121.096 120.570 0.202 0.000 2.099 308 I HA -0.298 3.867 4.170 -0.009 0.000 0.239 308 I C 1.950 178.208 176.117 0.236 0.000 1.066 308 I CA 2.123 63.571 61.300 0.246 0.000 1.324 308 I CB -1.568 36.627 38.000 0.324 0.000 1.037 308 I HN 0.498 nan 8.210 nan 0.000 0.401 309 N N 2.648 121.476 118.700 0.213 0.000 2.588 309 N HA -0.110 4.625 4.740 -0.009 0.000 0.190 309 N C 1.517 177.167 175.510 0.233 0.000 1.094 309 N CA 1.344 54.515 53.050 0.202 0.000 0.921 309 N CB -0.609 37.891 38.487 0.023 0.000 0.959 309 N HN 0.480 nan 8.380 nan 0.000 0.448 310 A N 0.100 123.051 122.820 0.217 0.000 2.016 310 A HA 0.160 4.474 4.320 -0.009 0.000 0.217 310 A C 2.130 179.889 177.584 0.292 0.000 1.162 310 A CA 0.432 52.624 52.037 0.257 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 -1.638 119.681 121.223 0.160 0.000 2.221 311 L HA 0.137 4.471 4.340 -0.009 0.000 0.202 311 L C 1.855 178.773 176.870 0.079 0.000 1.074 311 L CA 1.152 56.004 54.840 0.019 0.000 0.795 311 L CB -0.112 41.884 42.059 -0.105 0.000 0.960 311 L HN 0.376 nan 8.230 nan 0.000 0.458 312 A N -0.245 122.654 122.820 0.131 0.000 2.965 312 A HA 0.323 4.637 4.320 -0.009 0.000 0.304 312 A C -0.323 177.343 177.584 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 0.291 119.055 118.700 0.107 0.000 2.968 313 N HA 0.176 4.911 4.740 -0.009 0.000 0.192 313 N C -3.462 172.076 175.510 0.047 0.000 1.357 313 N CA -0.317 52.720 53.050 -0.022 0.000 1.069 313 N CB 1.238 39.602 38.487 -0.204 0.000 1.596 313 N HN 0.207 nan 8.380 nan 0.000 0.588 314 P HA 0.359 nan 4.420 nan 0.000 0.314 314 P C -0.476 176.892 177.300 0.113 0.000 1.306 314 P CA 0.156 63.350 63.100 0.157 0.000 0.782 314 P CB 0.228 32.026 31.700 0.163 0.000 1.337 315 T N -2.936 111.678 114.554 0.100 0.000 0.626 315 T HA -0.211 4.133 4.350 -0.009 0.000 0.764 315 T C 0.921 175.700 174.700 0.132 0.000 0.991 315 T CA 1.005 63.153 62.100 0.080 0.000 4.028 315 T CB -2.468 66.425 68.868 0.042 0.000 2.274 315 T HN 0.581 nan 8.240 nan 0.000 0.391 316 T N 3.575 118.223 114.554 0.156 0.000 2.575 316 T HA -0.449 3.896 4.350 -0.009 0.000 0.228 316 T C 1.710 176.523 174.700 0.189 0.000 1.332 316 T CA 2.773 64.981 62.100 0.180 0.000 1.074 316 T CB -1.143 67.769 68.868 0.072 0.000 0.806 316 T HN 0.998 nan 8.240 nan 0.000 0.475 317 N N -0.106 118.653 118.700 0.098 0.000 2.069 317 N HA -0.222 4.512 4.740 -0.009 0.000 0.196 317 N C 2.025 177.580 175.510 0.076 0.000 1.024 317 N CA 1.691 54.785 53.050 0.073 0.000 0.869 317 N CB -0.351 38.159 38.487 0.038 0.000 1.035 317 N HN 0.344 nan 8.380 nan 0.000 0.434 318 S N -0.730 114.995 115.700 0.042 0.000 2.406 318 S HA -0.265 4.199 4.470 -0.009 0.000 0.242 318 S C 1.394 175.886 174.600 -0.181 0.000 1.079 318 S CA 1.811 59.947 58.200 -0.107 0.000 1.133 318 S CB -0.618 62.443 63.200 -0.233 0.000 1.005 318 S HN 0.553 nan 8.310 nan 0.000 0.443 319 Y N 1.057 121.394 120.300 0.062 0.000 2.583 319 Y HA 0.184 4.728 4.550 -0.010 0.000 0.293 319 Y C 2.116 178.046 175.900 0.050 0.000 1.157 319 Y CA 0.477 58.607 58.100 0.051 0.000 1.315 319 Y CB -0.030 38.447 38.460 0.028 0.000 1.021 319 Y HN 0.235 nan 8.280 nan 0.000 0.536 320 K N 0.418 120.909 120.400 0.153 0.000 2.459 320 K HA -0.022 4.292 4.320 -0.009 0.000 0.193 320 K C 1.854 178.528 176.600 0.123 0.000 1.030 320 K CA 0.537 56.892 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 -0.072 120.497 120.500 0.115 0.000 2.167 321 R HA 0.095 4.430 4.340 -0.009 0.000 0.201 321 R C 1.171 177.544 176.300 0.122 0.000 1.024 321 R CA 0.192 56.366 56.100 0.123 0.000 1.053 321 R CB -0.329 30.037 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 0.217 4.552 4.340 -0.009 0.000 0.245 322 L C -0.468 176.491 176.870 0.148 0.000 1.276 322 L CA -0.246 54.663 54.840 0.115 0.000 1.118 322 L CB 0.924 43.016 42.059 0.054 0.000 1.444 322 L HN 0.009 nan 8.230 nan 0.000 0.440 323 V N 0.905 120.902 119.914 0.139 0.000 2.546 323 V HA 0.228 4.342 4.120 -0.009 0.000 0.284 323 V C -1.774 174.397 176.094 0.129 0.000 1.050 323 V CA -1.662 60.713 62.300 0.125 0.000 0.981 323 V CB 1.328 33.225 31.823 0.123 0.000 0.990 323 V HN 0.160 nan 8.190 nan 0.000 0.474 324 P HA 0.074 nan 4.420 nan 0.000 0.256 324 P C 0.372 177.766 177.300 0.157 0.000 1.173 324 P CA 0.710 63.880 63.100 0.117 0.000 0.768 324 P CB 0.408 32.158 31.700 0.084 0.000 0.758 325 G N 2.148 111.078 108.800 0.217 0.000 3.157 325 G HA2 0.389 4.344 3.960 -0.009 0.000 0.206 325 G HA3 0.389 4.344 3.960 -0.009 0.000 0.206 325 G C -0.009 175.243 174.900 0.587 0.000 1.903 325 G CA 0.318 45.651 45.100 0.387 0.000 0.771 325 G HN 0.596 nan 8.290 nan 0.000 0.750 326 Y N -4.304 116.043 120.300 0.079 0.000 3.153 326 Y HA 0.204 4.748 4.550 -0.010 0.000 0.359 326 Y C 1.403 177.356 175.900 0.088 0.000 0.935 326 Y CA 0.559 58.711 58.100 0.086 0.000 0.896 326 Y CB -0.238 38.270 38.460 0.080 0.000 1.311 326 Y HN 0.268 nan 8.280 nan 0.000 0.486 327 E N 2.763 122.626 120.200 -0.561 0.000 2.079 327 E HA 0.383 4.727 4.350 -0.009 0.000 0.191 327 E C 1.044 177.583 176.600 -0.102 0.000 0.961 327 E CA 0.968 57.040 56.400 -0.546 0.000 0.823 327 E CB -0.069 29.266 29.700 -0.608 0.000 0.789 327 E HN 0.439 nan 8.360 nan 0.000 0.459 328 A N 3.722 126.558 122.820 0.028 0.000 2.492 328 A HA 0.181 4.495 4.320 -0.009 0.000 0.254 328 A C -2.138 175.513 177.584 0.111 0.000 1.091 328 A CA -0.814 51.286 52.037 0.106 0.000 0.768 328 A CB -0.139 18.954 19.000 0.155 0.000 1.028 328 A HN -0.021 nan 8.150 nan 0.000 0.498 329 P HA 0.229 nan 4.420 nan 0.000 0.245 329 P C 0.240 177.627 177.300 0.144 0.000 1.740 329 P CA -0.143 63.034 63.100 0.129 0.000 1.125 329 P CB 0.576 32.358 31.700 0.137 0.000 1.747 330 V N -0.372 119.607 119.914 0.109 0.000 3.432 330 V HA 0.285 4.400 4.120 -0.009 0.000 0.298 330 V C 0.760 176.883 176.094 0.049 0.000 1.464 330 V CA -0.002 62.340 62.300 0.070 0.000 1.046 330 V CB -0.205 31.665 31.823 0.078 0.000 0.887 330 V HN 0.137 nan 8.190 nan 0.000 0.441 331 M N 1.605 121.244 119.600 0.065 0.000 2.242 331 M HA 0.432 4.907 4.480 -0.009 0.000 0.344 331 M C -0.718 175.613 176.300 0.050 0.000 1.140 331 M CA -0.139 55.187 55.300 0.044 0.000 1.160 331 M CB 1.371 33.997 32.600 0.042 0.000 1.491 331 M HN 0.164 nan 8.290 nan 0.000 0.459 332 L N 2.859 124.097 121.223 0.026 0.000 2.417 332 L HA 0.563 4.897 4.340 -0.009 0.000 0.258 332 L C 0.118 177.004 176.870 0.027 0.000 1.088 332 L CA 0.080 54.949 54.840 0.047 0.000 0.975 332 L CB -0.039 42.034 42.059 0.023 0.000 1.341 332 L HN 0.843 nan 8.230 nan 0.000 0.431 333 A N 1.353 124.195 122.820 0.037 0.000 2.529 333 A HA 0.907 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 -2.936 117.380 120.300 0.026 0.000 2.553 334 Y HA 0.853 5.397 4.550 -0.009 0.000 0.347 334 Y C 0.464 176.435 175.900 0.117 0.000 1.019 334 Y CA -0.193 57.954 58.100 0.079 0.000 1.032 334 Y CB 1.847 40.361 38.460 0.090 0.000 1.284 334 Y HN 0.635 nan 8.280 nan 0.000 0.466 335 S N 0.422 116.305 115.700 0.304 0.000 3.050 335 S HA 0.408 4.872 4.470 -0.009 0.000 0.261 335 S C 0.832 175.559 174.600 0.212 0.000 1.057 335 S CA 0.661 59.004 58.200 0.239 0.000 1.012 335 S CB -0.278 62.976 63.200 0.091 0.000 0.919 335 S HN 1.984 nan 8.310 nan 0.000 0.429 336 A N 1.248 124.142 122.820 0.123 0.000 3.168 336 A HA -0.142 4.172 4.320 -0.009 0.000 0.249 336 A C 0.605 178.218 177.584 0.048 0.000 1.280 336 A CA 1.871 53.936 52.037 0.046 0.000 1.128 336 A CB -2.077 16.924 19.000 0.002 0.000 1.160 336 A HN 0.974 nan 8.150 nan 0.000 0.900 337 R N -3.335 117.203 120.500 0.064 0.000 4.837 337 R HA 0.203 4.537 4.340 -0.009 0.000 0.225 337 R C 0.250 176.582 176.300 0.053 0.000 0.896 337 R CA -0.109 56.024 56.100 0.054 0.000 0.587 337 R CB -0.630 29.699 30.300 0.049 0.000 2.075 337 R HN 0.804 nan 8.270 nan 0.000 0.355 338 N N 2.370 121.096 118.700 0.044 0.000 2.828 338 N HA -0.213 4.522 4.740 -0.009 0.000 0.277 338 N C 0.154 175.687 175.510 0.039 0.000 0.971 338 N CA 0.993 54.064 53.050 0.034 0.000 0.861 338 N CB 0.027 38.522 38.487 0.013 0.000 0.925 338 N HN 0.442 nan 8.380 nan 0.000 0.585 339 R N 0.788 121.314 120.500 0.042 0.000 3.564 339 R HA -0.070 4.264 4.340 -0.009 0.000 0.211 339 R C 1.115 177.444 176.300 0.048 0.000 0.862 339 R CA 1.301 57.427 56.100 0.043 0.000 1.169 339 R CB -1.031 29.289 30.300 0.033 0.000 0.784 339 R HN 0.399 nan 8.270 nan 0.000 0.444 340 S N -2.729 113.001 115.700 0.051 0.000 1.929 340 S HA -0.239 4.226 4.470 -0.009 0.000 0.234 340 S C 0.144 174.790 174.600 0.077 0.000 1.022 340 S CA 1.342 59.587 58.200 0.076 0.000 1.520 340 S CB -1.820 61.432 63.200 0.086 0.000 1.942 340 S HN 1.287 nan 8.310 nan 0.000 0.555 341 A N 1.862 124.721 122.820 0.065 0.000 2.410 341 A HA 0.585 4.899 4.320 -0.009 0.000 0.292 341 A C 1.171 178.812 177.584 0.096 0.000 1.232 341 A CA 0.810 52.886 52.037 0.066 0.000 0.893 341 A CB 0.120 19.149 19.000 0.050 0.000 1.131 341 A HN 1.363 nan 8.150 nan 0.000 0.530 342 S N 2.608 118.391 115.700 0.137 0.000 2.555 342 S HA 0.080 4.544 4.470 -0.009 0.000 0.230 342 S C 0.501 175.213 174.600 0.186 0.000 0.978 342 S CA 0.520 58.848 58.200 0.213 0.000 0.934 342 S CB -0.349 63.063 63.200 0.353 0.000 0.766 342 S HN 0.547 nan 8.310 nan 0.000 0.533 343 I N 1.704 122.370 120.570 0.161 0.000 2.439 343 I HA 0.451 4.616 4.170 -0.009 0.000 0.285 343 I C -0.266 175.939 176.117 0.146 0.000 1.021 343 I CA -0.447 60.949 61.300 0.160 0.000 1.091 343 I CB 1.810 39.947 38.000 0.229 0.000 1.242 343 I HN 0.139 nan 8.210 nan 0.000 0.439 344 R N 7.380 127.928 120.500 0.080 0.000 2.437 344 R HA 0.535 4.869 4.340 -0.009 0.000 0.310 344 R C -0.625 175.689 176.300 0.023 0.000 0.955 344 R CA -0.628 55.510 56.100 0.065 0.000 0.851 344 R CB 1.299 31.618 30.300 0.032 0.000 1.161 344 R HN 0.581 nan 8.270 nan 0.000 0.446 345 I N 3.778 124.373 120.570 0.042 0.000 2.310 345 I HA 0.444 4.608 4.170 -0.009 0.000 0.287 345 I C -2.477 173.601 176.117 -0.066 0.000 1.073 345 I CA -3.253 58.029 61.300 -0.030 0.000 1.216 345 I CB 0.256 38.247 38.000 -0.016 0.000 1.415 345 I HN 0.460 nan 8.210 nan 0.000 0.480 346 P HA 0.011 nan 4.420 nan 0.000 0.270 346 P C 0.613 177.855 177.300 -0.098 0.000 1.223 346 P CA 0.020 63.064 63.100 -0.093 0.000 0.785 346 P CB 1.521 33.133 31.700 -0.147 0.000 0.923 347 V N 2.387 122.257 119.914 -0.073 0.000 4.170 347 V HA -0.097 4.017 4.120 -0.009 0.000 0.295 347 V C 1.159 177.198 176.094 -0.091 0.000 1.025 347 V CA 1.785 64.037 62.300 -0.079 0.000 1.092 347 V CB 0.096 31.887 31.823 -0.053 0.000 1.173 347 V HN 0.567 nan 8.190 nan 0.000 0.466 348 V N -2.427 117.438 119.914 -0.082 0.000 4.732 348 V HA 0.771 4.886 4.120 -0.009 0.000 0.145 348 V C 1.036 177.086 176.094 -0.072 0.000 1.249 348 V CA 1.044 63.293 62.300 -0.086 0.000 1.164 348 V CB -0.546 31.220 31.823 -0.095 0.000 1.415 348 V HN 2.718 nan 8.190 nan 0.000 0.617 349 A N 0.802 123.585 122.820 -0.062 0.000 4.951 349 A HA -0.136 4.179 4.320 -0.009 0.000 0.255 349 A C 0.714 178.267 177.584 -0.052 0.000 2.318 349 A CA 0.843 52.850 52.037 -0.051 0.000 0.714 349 A CB -2.419 16.552 19.000 -0.048 0.000 1.005 349 A HN 2.163 nan 8.150 nan 0.000 0.316 350 S N 2.615 118.284 115.700 -0.052 0.000 2.555 350 S HA 0.385 4.849 4.470 -0.009 0.000 0.293 350 S C -0.888 173.674 174.600 -0.062 0.000 1.248 350 S CA -0.026 58.143 58.200 -0.052 0.000 1.096 350 S CB 0.591 63.759 63.200 -0.055 0.000 0.881 350 S HN 0.763 nan 8.310 nan 0.000 0.498 351 P HA -0.156 nan 4.420 nan 0.000 0.221 351 P C 1.204 178.467 177.300 -0.062 0.000 1.145 351 P CA 0.694 63.763 63.100 -0.052 0.000 0.795 351 P CB 0.171 31.849 31.700 -0.037 0.000 0.775 352 K N 0.512 120.875 120.400 -0.062 0.000 2.144 352 K HA -0.123 4.191 4.320 -0.009 0.000 0.209 352 K C 1.177 177.713 176.600 -0.106 0.000 1.047 352 K CA 1.434 57.678 56.287 -0.071 0.000 0.927 352 K CB -0.577 31.886 32.500 -0.062 0.000 0.716 352 K HN 0.173 nan 8.250 nan 0.000 0.454 353 A N 1.429 124.176 122.820 -0.121 0.000 2.893 353 A HA 0.425 4.739 4.320 -0.009 0.000 0.333 353 A C -0.777 176.714 177.584 -0.155 0.000 1.152 353 A CA -0.667 51.268 52.037 -0.171 0.000 0.782 353 A CB 0.544 19.424 19.000 -0.200 0.000 1.108 353 A HN 0.055 nan 8.150 nan 0.000 0.469 354 R N 1.141 121.556 120.500 -0.141 0.000 2.514 354 R HA 0.825 5.160 4.340 -0.009 0.000 0.301 354 R C -0.234 175.978 176.300 -0.147 0.000 0.962 354 R CA -0.215 55.815 56.100 -0.117 0.000 0.882 354 R CB 0.759 31.018 30.300 -0.067 0.000 1.143 354 R HN 0.739 nan 8.270 nan 0.000 0.452 355 R N 3.046 123.443 120.500 -0.171 0.000 3.015 355 R HA 0.563 4.898 4.340 -0.009 0.000 0.258 355 R C -1.066 175.139 176.300 -0.158 0.000 1.172 355 R CA -0.863 55.098 56.100 -0.232 0.000 1.003 355 R CB 0.622 30.716 30.300 -0.343 0.000 1.326 355 R HN 0.330 nan 8.270 nan 0.000 0.449 356 I N 1.035 121.491 120.570 -0.191 0.000 2.447 356 I HA 0.316 4.480 4.170 -0.009 0.000 0.287 356 I C -0.921 175.137 176.117 -0.099 0.000 1.023 356 I CA -0.455 60.797 61.300 -0.080 0.000 1.083 356 I CB 1.782 39.808 38.000 0.043 0.000 1.245 356 I HN 0.686 nan 8.210 nan 0.000 0.434 357 E N 6.471 126.636 120.200 -0.059 0.000 2.114 357 E HA 0.389 4.734 4.350 -0.009 0.000 0.266 357 E C -1.150 175.470 176.600 0.033 0.000 0.896 357 E CA -0.487 55.967 56.400 0.089 0.000 0.750 357 E CB 1.779 31.556 29.700 0.130 0.000 1.121 357 E HN 0.405 nan 8.360 nan 0.000 0.413 358 V N 4.752 124.675 119.914 0.014 0.000 2.311 358 V HA 0.543 4.657 4.120 -0.009 0.000 0.275 358 V C -1.101 174.832 176.094 -0.268 0.000 1.022 358 V CA -0.661 61.573 62.300 -0.111 0.000 0.830 358 V CB 0.558 32.306 31.823 -0.125 0.000 1.012 358 V HN 0.567 nan 8.190 nan 0.000 0.452 359 R N 6.560 126.915 120.500 -0.241 0.000 2.255 359 R HA 0.770 5.105 4.340 -0.009 0.000 0.326 359 R C -0.104 176.198 176.300 0.003 0.000 0.986 359 R CA -0.110 55.850 56.100 -0.233 0.000 0.847 359 R CB 0.733 30.669 30.300 -0.606 0.000 1.111 359 R HN 0.918 nan 8.270 nan 0.000 0.452 360 F N -2.447 117.557 119.950 0.090 0.000 2.093 360 F HA 0.258 4.780 4.527 -0.010 0.000 0.443 360 F C -2.376 173.459 175.800 0.058 0.000 0.870 360 F CA -0.911 57.132 58.000 0.072 0.000 0.787 360 F CB -0.435 38.604 39.000 0.065 0.000 1.238 360 F HN 0.252 nan 8.300 nan 0.000 0.522 361 P HA 0.192 nan 4.420 nan 0.000 0.266 361 P C -1.236 176.134 177.300 0.117 0.000 1.195 361 P CA 0.763 63.944 63.100 0.136 0.000 0.768 361 P CB 0.646 32.339 31.700 -0.010 0.000 0.838 362 D N 1.858 122.308 120.400 0.084 0.000 2.619 362 D HA 0.291 4.925 4.640 -0.009 0.000 0.241 362 D C -2.149 174.188 176.300 0.061 0.000 1.087 362 D CA -2.449 51.601 54.000 0.083 0.000 0.851 362 D CB 0.616 41.467 40.800 0.085 0.000 1.474 362 D HN 0.075 nan 8.370 nan 0.000 0.478 363 P HA -0.258 nan 4.420 nan 0.000 0.223 363 P C 0.724 178.049 177.300 0.041 0.000 1.138 363 P CA 1.150 64.307 63.100 0.094 0.000 0.787 363 P CB -0.098 31.796 31.700 0.323 0.000 0.752 364 A N -1.684 121.170 122.820 0.056 0.000 2.337 364 A HA 0.495 4.809 4.320 -0.009 0.000 0.227 364 A C 1.077 178.659 177.584 -0.003 0.000 1.259 364 A CA 0.196 52.260 52.037 0.046 0.000 0.870 364 A CB -0.267 18.780 19.000 0.080 0.000 0.927 364 A HN 0.272 nan 8.150 nan 0.000 0.497 365 A N 0.604 123.380 122.820 -0.072 0.000 2.330 365 A HA 0.579 4.893 4.320 -0.009 0.000 0.329 365 A C -0.562 176.910 177.584 -0.185 0.000 1.135 365 A CA -0.939 51.043 52.037 -0.092 0.000 0.817 365 A CB 0.413 19.352 19.000 -0.102 0.000 1.269 365 A HN 0.391 nan 8.150 nan 0.000 0.469 366 N N 2.170 120.788 118.700 -0.136 0.000 2.416 366 N HA 0.217 4.951 4.740 -0.009 0.000 0.265 366 N C -2.526 172.729 175.510 -0.424 0.000 1.195 366 N CA -1.864 51.055 53.050 -0.219 0.000 0.943 366 N CB 0.170 38.611 38.487 -0.077 0.000 1.115 366 N HN 0.184 nan 8.380 nan 0.000 0.481 367 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 -0.854 0.000 0.784 368 Y N -0.693 119.424 120.300 -0.305 0.000 2.034 368 Y HA -0.229 4.315 4.550 -0.009 0.000 0.269 368 Y C 2.525 178.340 175.900 -0.142 0.000 1.125 368 Y CA 0.615 58.627 58.100 -0.146 0.000 1.097 368 Y CB -1.311 37.095 38.460 -0.090 0.000 0.978 368 Y HN -0.193 nan 8.280 nan 0.000 0.480 369 L N -0.603 120.651 121.223 0.052 0.000 1.971 369 L HA -0.339 3.996 4.340 -0.009 0.000 0.215 369 L C 2.835 179.722 176.870 0.029 0.000 1.072 369 L CA 1.526 56.407 54.840 0.069 0.000 0.758 369 L CB -1.291 40.776 42.059 0.014 0.000 0.889 369 L HN 0.548 nan 8.230 nan 0.000 0.433 370 C N 0.616 119.836 119.300 -0.132 0.000 2.359 370 C HA -0.280 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 1.208 60.134 59.018 -0.154 0.000 1.759 370 C CB -1.137 26.375 27.740 -0.381 0.000 2.038 370 C HN 0.432 nan 8.230 nan 0.000 0.448 371 F N 1.508 121.329 119.950 -0.216 0.000 2.043 371 F HA -0.178 4.343 4.527 -0.009 0.000 0.297 371 F C 2.749 178.488 175.800 -0.101 0.000 1.121 371 F CA 1.317 58.993 58.000 -0.540 0.000 1.199 371 F CB -1.010 37.433 39.000 -0.928 0.000 0.968 371 F HN 0.421 nan 8.300 nan 0.000 0.478 372 A N 0.725 123.656 122.820 0.185 0.000 1.859 372 A HA -0.330 3.984 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 2.654 54.819 52.037 0.214 0.000 0.661 372 A CB -1.588 17.485 19.000 0.121 0.000 0.842 372 A HN 0.401 nan 8.150 nan 0.000 0.455 373 A N -1.313 121.694 122.820 0.310 0.000 1.927 373 A HA -0.132 4.182 4.320 -0.009 0.000 0.220 373 A C 2.104 179.900 177.584 0.353 0.000 1.185 373 A CA 2.022 54.232 52.037 0.288 0.000 0.639 373 A CB -0.649 18.450 19.000 0.164 0.000 0.820 373 A HN 0.490 nan 8.150 nan 0.000 0.451 374 L N -0.423 121.017 121.223 0.361 0.000 1.956 374 L HA -0.190 4.145 4.340 -0.009 0.000 0.216 374 L C 2.509 179.638 176.870 0.432 0.000 1.073 374 L CA 2.006 57.107 54.840 0.435 0.000 0.762 374 L CB -1.295 41.111 42.059 0.578 0.000 0.889 374 L HN 0.511 nan 8.230 nan 0.000 0.433 375 L N -1.131 120.421 121.223 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 0.292 0.000 1.078 375 L CA 2.088 57.231 54.840 0.505 0.000 0.778 375 L CB -0.482 41.901 42.059 0.540 0.000 0.893 375 L HN 0.318 nan 8.230 nan 0.000 0.436 376 M N -0.463 119.296 119.600 0.266 0.000 2.146 376 M HA -0.298 4.177 4.480 -0.009 0.000 0.251 376 M C 2.248 178.706 176.300 0.264 0.000 1.083 376 M CA 2.298 57.704 55.300 0.176 0.000 1.076 376 M CB -1.567 31.110 32.600 0.127 0.000 1.332 376 M HN 0.540 nan 8.290 nan 0.000 0.400 377 A N -0.807 122.210 122.820 0.329 0.000 1.831 377 A HA 0.146 4.461 4.320 -0.009 0.000 0.213 377 A C 2.348 179.919 177.584 -0.022 0.000 1.223 377 A CA 1.754 53.918 52.037 0.211 0.000 0.604 377 A CB -1.631 17.425 19.000 0.094 0.000 0.878 377 A HN 0.475 nan 8.150 nan 0.000 0.450 378 G N 0.663 109.291 108.800 -0.286 0.000 2.873 378 G HA2 -0.403 3.551 3.960 -0.009 0.000 0.233 378 G HA3 -0.403 3.551 3.960 -0.009 0.000 0.233 378 G C 1.380 175.834 174.900 -0.743 0.000 1.124 378 G CA 2.395 46.763 45.100 -1.220 0.000 0.747 378 G HN 1.040 nan 8.290 nan 0.000 0.644 379 L N -0.229 120.878 121.223 -0.195 0.000 2.162 379 L HA 0.285 4.619 4.340 -0.009 0.000 0.205 379 L C 1.983 178.928 176.870 0.126 0.000 1.086 379 L CA 2.146 57.053 54.840 0.113 0.000 0.778 379 L CB -1.299 40.932 42.059 0.287 0.000 0.928 379 L HN 0.252 nan 8.230 nan 0.000 0.446 380 D N 0.245 120.732 120.400 0.144 0.000 2.271 380 D HA -0.144 4.490 4.640 -0.009 0.000 0.207 380 D C 2.037 178.428 176.300 0.151 0.000 0.983 380 D CA 1.574 55.677 54.000 0.172 0.000 0.878 380 D CB -0.256 40.675 40.800 0.220 0.000 0.920 380 D HN 0.459 nan 8.370 nan 0.000 0.479 381 G N 0.404 109.269 108.800 0.109 0.000 2.456 381 G HA2 -0.134 3.821 3.960 -0.009 0.000 0.213 381 G HA3 -0.134 3.821 3.960 -0.009 0.000 0.213 381 G C 1.621 176.663 174.900 0.236 0.000 1.215 381 G CA 0.415 45.593 45.100 0.130 0.000 0.805 381 G HN 0.276 nan 8.290 nan 0.000 0.537 382 I N 0.824 121.521 120.570 0.211 0.000 2.147 382 I HA -0.182 3.983 4.170 -0.009 0.000 0.245 382 I C 2.405 178.549 176.117 0.045 0.000 1.059 382 I CA 1.479 62.894 61.300 0.192 0.000 1.320 382 I CB -0.433 37.686 38.000 0.198 0.000 1.021 382 I HN 0.147 nan 8.210 nan 0.000 0.415 383 K N 1.120 121.577 120.400 0.095 0.000 2.345 383 K HA -0.127 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 0.451 56.781 56.287 0.073 0.000 1.019 383 K CB -0.750 31.822 32.500 0.119 0.000 1.182 383 K HN 0.456 nan 8.250 nan 0.000 0.677 384 N N 2.330 121.086 118.700 0.094 0.000 2.381 384 N HA -0.096 4.638 4.740 -0.009 0.000 0.288 384 N C 0.236 175.838 175.510 0.154 0.000 1.346 384 N CA 0.374 53.482 53.050 0.097 0.000 0.970 384 N CB 0.014 38.553 38.487 0.088 0.000 1.351 384 N HN 0.450 nan 8.380 nan 0.000 0.488 385 K N 1.770 122.275 120.400 0.176 0.000 1.783 385 K HA -0.346 3.969 4.320 -0.009 0.000 0.115 385 K C 0.083 177.003 176.600 0.534 0.000 1.071 385 K CA 1.303 57.822 56.287 0.387 0.000 0.377 385 K CB -1.057 31.586 32.500 0.238 0.000 0.613 385 K HN 0.540 nan 8.250 nan 0.000 0.922 386 I N 0.949 121.670 120.570 0.251 0.000 8.150 386 I HA -0.183 3.981 4.170 -0.009 0.000 0.126 386 I C -0.875 175.213 176.117 -0.049 0.000 1.852 386 I CA 1.652 63.011 61.300 0.097 0.000 2.037 386 I CB -0.236 37.820 38.000 0.094 0.000 3.778 386 I HN 0.744 nan 8.210 nan 0.000 0.169 387 H N 8.867 127.835 119.070 -0.170 0.000 3.096 387 H HA 0.357 4.908 4.556 -0.009 0.000 0.335 387 H C -2.150 173.096 175.328 -0.138 0.000 0.990 387 H CA -1.298 54.588 56.048 -0.270 0.000 1.393 387 H CB 1.928 31.530 29.762 -0.267 0.000 1.742 387 H HN 0.388 nan 8.280 nan 0.000 0.501 388 P HA -0.261 nan 4.420 nan 0.000 0.221 388 P C 0.887 177.971 177.300 -0.360 0.000 1.107 388 P CA 2.600 65.491 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 -1.314 106.996 108.800 -0.816 0.000 2.464 389 G HA2 -0.131 3.824 3.960 -0.009 0.000 0.216 389 G HA3 -0.131 3.824 3.960 -0.009 0.000 0.216 389 G C -0.887 173.944 174.900 -0.115 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 2.445 122.554 120.200 -0.151 0.000 2.280 390 E HA 0.635 4.979 4.350 -0.009 0.000 0.264 390 E C -1.628 174.579 176.600 -0.654 0.000 1.064 390 E CA -1.145 55.094 56.400 -0.268 0.000 0.900 390 E CB 1.055 30.628 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 0.819 32.166 31.700 -0.589 0.000 1.101 392 M N 0.649 120.036 119.600 -0.356 0.000 2.214 392 M HA -0.078 4.396 4.480 -0.009 0.000 0.257 392 M C 0.450 176.676 176.300 -0.125 0.000 1.125 392 M CA 1.923 57.108 55.300 -0.192 0.000 1.099 392 M CB -2.090 30.436 32.600 -0.123 0.000 1.209 392 M HN 0.426 nan 8.290 nan 0.000 0.448 393 D N -0.599 119.760 120.400 -0.067 0.000 2.978 393 D HA -0.175 4.460 4.640 -0.009 0.000 0.205 393 D C -0.402 175.863 176.300 -0.058 0.000 1.093 393 D CA 0.997 54.977 54.000 -0.035 0.000 1.006 393 D CB -1.033 39.755 40.800 -0.021 0.000 1.116 393 D HN 0.407 nan 8.370 nan 0.000 0.419 394 K N 0.419 120.771 120.400 -0.080 0.000 2.752 394 K HA 0.258 4.572 4.320 -0.009 0.000 0.199 394 K C -0.625 175.908 176.600 -0.112 0.000 1.069 394 K CA -0.734 55.483 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 0.032 nan 8.250 nan 0.000 0.572 395 N N 2.656 121.303 118.700 -0.089 0.000 2.357 395 N HA -0.106 4.629 4.740 -0.009 0.000 0.257 395 N C 1.373 176.897 175.510 0.023 0.000 1.250 395 N CA 0.093 53.145 53.050 0.003 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 5.822 127.095 121.223 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 -1.266 40.891 42.059 0.164 0.000 1.505 396 L HN 0.968 nan 8.230 nan 0.000 0.393 397 Y N 0.734 121.059 120.300 0.041 0.000 3.091 397 Y HA -0.290 4.254 4.550 -0.009 0.000 0.217 397 Y C -0.579 175.330 175.900 0.015 0.000 1.070 397 Y CA 0.395 58.513 58.100 0.029 0.000 1.389 397 Y CB -1.647 36.837 38.460 0.040 0.000 1.135 397 Y HN 0.434 nan 8.280 nan 0.000 0.684 398 D N 2.734 123.235 120.400 0.168 0.000 2.392 398 D HA 0.190 4.824 4.640 -0.009 0.000 0.228 398 D C 0.365 176.709 176.300 0.072 0.000 1.074 398 D CA -0.343 53.714 54.000 0.095 0.000 0.838 398 D CB 1.434 42.237 40.800 0.005 0.000 1.067 398 D HN 0.491 nan 8.370 nan 0.000 0.511 399 L N 4.393 125.663 121.223 0.078 0.000 4.037 399 L HA -0.249 4.085 4.340 -0.009 0.000 0.495 399 L C -1.582 175.313 176.870 0.041 0.000 1.050 399 L CA 0.138 55.007 54.840 0.050 0.000 0.670 399 L CB -0.836 41.242 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 -1.348 175.968 177.300 0.028 0.000 0.982 400 P CA 3.263 66.387 63.100 0.040 0.000 1.072 400 P CB -1.479 30.237 31.700 0.027 0.000 0.706 401 P HA -0.123 nan 4.420 nan 0.000 0.206 401 P C 0.700 178.006 177.300 0.011 0.000 1.085 401 P CA 0.791 63.897 63.100 0.010 0.000 0.746 401 P CB -0.497 31.207 31.700 0.007 0.000 0.586 402 E N -0.031 120.174 120.200 0.008 0.000 2.405 402 E HA -0.318 4.026 4.350 -0.009 0.000 0.240 402 E C -0.197 176.402 176.600 -0.001 0.000 1.269 402 E CA 1.002 57.405 56.400 0.005 0.000 0.716 402 E CB -1.002 28.706 29.700 0.012 0.000 1.228 402 E HN 0.352 nan 8.360 nan 0.000 0.393 403 E N -4.551 115.647 120.200 -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 57.910 56.400 -0.008 0.000 1.106 403 E CB -1.967 27.725 29.700 -0.013 0.000 1.574 403 E HN 0.586 nan 8.360 nan 0.000 0.451 404 A N 1.388 124.207 122.820 -0.001 0.000 1.978 404 A HA -0.243 4.072 4.320 -0.009 0.000 0.220 404 A C 2.168 179.758 177.584 0.009 0.000 1.170 404 A CA 2.479 54.519 52.037 0.005 0.000 0.636 404 A CB -0.530 18.483 19.000 0.023 0.000 0.810 404 A HN 0.490 nan 8.150 nan 0.000 0.448 405 K N -0.077 120.328 120.400 0.008 0.000 2.097 405 K HA -0.100 4.215 4.320 -0.009 0.000 0.205 405 K C 1.839 178.437 176.600 -0.003 0.000 1.050 405 K CA 1.449 57.739 56.287 0.005 0.000 0.938 405 K CB -0.266 32.236 32.500 0.003 0.000 0.718 405 K HN 0.432 nan 8.250 nan 0.000 0.442 406 E N 1.187 121.383 120.200 -0.007 0.000 2.072 406 E HA -0.139 4.205 4.350 -0.009 0.000 0.191 406 E C 0.551 177.141 176.600 -0.017 0.000 0.985 406 E CA 0.255 56.647 56.400 -0.013 0.000 0.801 406 E CB 0.002 29.693 29.700 -0.015 0.000 0.750 406 E HN 0.310 nan 8.360 nan 0.000 0.452 407 I N 3.157 123.717 120.570 -0.017 0.000 2.989 407 I HA -0.103 4.062 4.170 -0.009 0.000 0.311 407 I C -2.053 174.052 176.117 -0.018 0.000 1.221 407 I CA -0.989 60.299 61.300 -0.021 0.000 1.449 407 I CB 0.063 38.054 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 -0.855 176.432 177.300 -0.021 0.000 1.195 408 P CA 0.132 63.216 63.100 -0.027 0.000 0.762 408 P CB 0.398 32.078 31.700 -0.034 0.000 0.799 409 Q N 1.548 121.333 119.800 -0.025 0.000 2.348 409 Q HA 0.237 4.571 4.340 -0.009 0.000 0.271 409 Q C 0.314 176.284 176.000 -0.051 0.000 1.067 409 Q CA -0.929 54.860 55.803 -0.024 0.000 0.839 409 Q CB 2.044 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 1.791 121.666 119.914 -0.066 0.000 3.488 410 V HA -0.066 4.049 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 63.764 62.300 -0.162 0.000 1.238 410 V CB -1.726 29.971 31.823 -0.211 0.000 1.004 410 V HN 0.940 nan 8.190 nan 0.000 0.445 411 A N -0.340 122.447 122.820 -0.055 0.000 2.816 411 A HA -0.174 4.140 4.320 -0.009 0.000 0.270 411 A C 1.206 178.795 177.584 0.009 0.000 1.413 411 A CA 0.649 52.669 52.037 -0.027 0.000 0.866 411 A CB -2.274 16.713 19.000 -0.021 0.000 1.032 411 A HN 1.613 nan 8.150 nan 0.000 0.642 412 G N -0.699 108.132 108.800 0.052 0.000 2.115 412 G HA2 0.475 4.430 3.960 -0.009 0.000 0.244 412 G HA3 0.475 4.430 3.960 -0.009 0.000 0.244 412 G C 0.457 175.242 174.900 -0.191 0.000 1.105 412 G CA 1.116 46.285 45.100 0.116 0.000 0.893 412 G HN 2.103 nan 8.290 nan 0.000 0.443 413 S N 1.418 116.647 115.700 -0.786 0.000 3.573 413 S HA -0.171 4.293 4.470 -0.009 0.000 0.853 413 S C 0.953 174.965 174.600 -0.981 0.000 0.417 413 S CA 0.029 57.649 58.200 -0.967 0.000 1.418 413 S CB -1.558 61.433 63.200 -0.348 0.000 0.841 413 S HN 1.055 nan 8.310 nan 0.000 1.109 414 L N 1.848 122.337 121.223 -1.224 0.000 2.229 414 L HA -0.405 3.929 4.340 -0.009 0.000 0.250 414 L C 2.576 179.316 176.870 -0.217 0.000 1.110 414 L CA 2.872 57.456 54.840 -0.428 0.000 0.838 414 L CB -0.507 41.529 42.059 -0.038 0.000 0.962 414 L HN 0.979 nan 8.230 nan 0.000 0.437 415 E N -0.412 119.696 120.200 -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 -0.089 0.000 1.087 415 E CA 2.585 58.929 56.400 -0.093 0.000 0.964 415 E CB -0.426 29.222 29.700 -0.086 0.000 0.827 415 E HN 0.623 nan 8.360 nan 0.000 0.476 416 E N -0.313 119.808 120.200 -0.130 0.000 2.048 416 E HA -0.315 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 1.807 58.144 56.400 -0.105 0.000 0.825 416 E CB -0.444 29.172 29.700 -0.139 0.000 0.756 416 E HN 0.430 nan 8.360 nan 0.000 0.454 417 A N 1.279 124.044 122.820 -0.091 0.000 1.883 417 A HA -0.204 4.111 4.320 -0.009 0.000 0.217 417 A C 2.326 179.941 177.584 0.053 0.000 1.186 417 A CA 1.509 53.555 52.037 0.015 0.000 0.624 417 A CB -0.870 18.195 19.000 0.107 0.000 0.822 417 A HN 0.424 nan 8.150 nan 0.000 0.444 418 L N -0.573 120.671 121.223 0.035 0.000 1.997 418 L HA -0.310 4.024 4.340 -0.009 0.000 0.216 418 L C 2.383 179.281 176.870 0.045 0.000 1.074 418 L CA 2.539 57.411 54.840 0.053 0.000 0.763 418 L CB -1.228 40.840 42.059 0.015 0.000 0.890 418 L HN 0.496 nan 8.230 nan 0.000 0.434 419 N N -0.239 118.471 118.700 0.017 0.000 2.005 419 N HA -0.218 4.517 4.740 -0.009 0.000 0.199 419 N C 1.828 177.357 175.510 0.033 0.000 1.054 419 N CA 1.998 55.057 53.050 0.016 0.000 0.864 419 N CB -0.482 38.003 38.487 -0.005 0.000 1.063 419 N HN 0.399 nan 8.380 nan 0.000 0.428 420 A N 1.172 124.012 122.820 0.033 0.000 1.887 420 A HA -0.305 4.009 4.320 -0.009 0.000 0.225 420 A C 2.220 179.851 177.584 0.078 0.000 1.464 420 A CA 2.298 54.367 52.037 0.052 0.000 0.717 420 A CB -1.460 17.573 19.000 0.056 0.000 0.848 420 A HN 0.439 nan 8.150 nan 0.000 0.477 421 L N -0.833 120.442 121.223 0.086 0.000 2.051 421 L HA -0.290 4.044 4.340 -0.009 0.000 0.214 421 L C 2.324 179.224 176.870 0.051 0.000 1.076 421 L CA 2.635 57.522 54.840 0.078 0.000 0.758 421 L CB -0.476 41.627 42.059 0.074 0.000 0.890 421 L HN 0.633 nan 8.230 nan 0.000 0.433 422 D N -0.659 119.771 120.400 0.050 0.000 2.158 422 D HA -0.214 4.420 4.640 -0.009 0.000 0.197 422 D C 1.903 178.226 176.300 0.037 0.000 0.995 422 D CA 1.563 55.585 54.000 0.037 0.000 0.846 422 D CB 0.115 40.934 40.800 0.031 0.000 0.941 422 D HN 0.252 nan 8.370 nan 0.000 0.456 423 L N 0.213 121.466 121.223 0.050 0.000 2.145 423 L HA 0.072 4.407 4.340 -0.009 0.000 0.201 423 L C 2.080 179.004 176.870 0.089 0.000 1.075 423 L CA 1.027 55.902 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 -0.030 nan 8.230 nan 0.000 0.451 424 D N -0.292 120.187 120.400 0.132 0.000 2.221 424 D HA -0.170 4.464 4.640 -0.009 0.000 0.204 424 D C 1.738 178.152 176.300 0.190 0.000 0.982 424 D CA 0.288 54.433 54.000 0.240 0.000 0.857 424 D CB 0.202 41.217 40.800 0.359 0.000 0.934 424 D HN 0.022 nan 8.370 nan 0.000 0.475 425 R N 0.649 121.172 120.500 0.037 0.000 2.373 425 R HA -0.296 4.038 4.340 -0.009 0.000 0.175 425 R C 1.741 177.934 176.300 -0.178 0.000 0.903 425 R CA 1.738 57.787 56.100 -0.086 0.000 0.256 425 R CB -1.555 28.732 30.300 -0.021 0.000 0.628 425 R HN 0.302 nan 8.270 nan 0.000 0.234 426 E N -0.221 119.960 120.200 -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 -0.108 0.000 1.008 426 E CA 2.177 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 0.611 nan 8.360 nan 0.000 0.537 427 F N 0.088 119.959 119.950 -0.132 0.000 2.304 427 F HA -0.215 4.307 4.527 -0.010 0.000 0.301 427 F C 1.865 177.570 175.800 -0.159 0.000 1.052 427 F CA 0.819 58.709 58.000 -0.185 0.000 1.389 427 F CB -0.244 38.488 39.000 -0.446 0.000 1.081 427 F HN 0.027 nan 8.300 nan 0.000 0.538 428 L N 0.914 121.376 121.223 -1.269 0.000 2.062 428 L HA 0.038 4.373 4.340 -0.009 0.000 0.202 428 L C 2.573 179.301 176.870 -0.237 0.000 1.079 428 L CA 1.438 55.733 54.840 -0.907 0.000 0.755 428 L CB -1.596 39.746 42.059 -1.196 0.000 0.913 428 L HN 0.121 nan 8.230 nan 0.000 0.445 429 K N -0.016 120.261 120.400 -0.205 0.000 2.242 429 K HA -0.145 4.170 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 0.950 57.204 56.287 -0.054 0.000 0.930 429 K CB -0.194 32.267 32.500 -0.065 0.000 0.726 429 K HN 0.334 nan 8.250 nan 0.000 0.462 430 A N -0.061 122.708 122.820 -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 -0.102 0.000 1.160 430 A CA 0.479 52.491 52.037 -0.041 0.000 0.821 430 A CB -0.218 18.775 19.000 -0.012 0.000 1.101 430 A HN 0.511 nan 8.150 nan 0.000 0.515 431 G N 1.264 110.103 108.800 0.065 0.000 2.391 431 G HA2 0.216 4.170 3.960 -0.009 0.000 0.204 431 G HA3 0.216 4.170 3.960 -0.009 0.000 0.204 431 G C 1.416 176.382 174.900 0.110 0.000 1.012 431 G CA 0.854 46.079 45.100 0.208 0.000 0.651 431 G HN 2.556 nan 8.290 nan 0.000 0.494 432 G N -1.389 107.415 108.800 0.006 0.000 2.278 432 G HA2 0.093 4.047 3.960 -0.009 0.000 0.210 432 G HA3 0.093 4.047 3.960 -0.009 0.000 0.210 432 G C 1.081 175.936 174.900 -0.075 0.000 1.000 432 G CA 1.152 46.248 45.100 -0.006 0.000 0.635 432 G HN 2.069 nan 8.290 nan 0.000 0.495 433 V N 1.657 121.493 119.914 -0.131 0.000 2.415 433 V HA 0.536 4.650 4.120 -0.009 0.000 0.252 433 V C -0.145 175.788 176.094 -0.268 0.000 1.043 433 V CA 0.737 62.865 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 1.085 nan 8.190 nan 0.000 0.478 434 F N 2.815 122.693 119.950 -0.121 0.000 2.164 434 F HA -0.092 4.430 4.527 -0.010 0.000 0.530 434 F C 0.306 176.050 175.800 -0.093 0.000 1.300 434 F CA 0.294 58.218 58.000 -0.127 0.000 1.698 434 F CB -1.315 37.563 39.000 -0.202 0.000 2.723 434 F HN 0.521 nan 8.300 nan 0.000 0.722 435 T N 2.749 117.381 114.554 0.131 0.000 2.874 435 T HA 0.244 4.588 4.350 -0.009 0.000 0.281 435 T C 1.010 175.766 174.700 0.093 0.000 0.994 435 T CA -0.499 61.651 62.100 0.084 0.000 1.015 435 T CB 1.350 70.257 68.868 0.063 0.000 1.028 435 T HN 0.450 nan 8.240 nan 0.000 0.523 436 D N 0.736 121.172 120.400 0.060 0.000 2.087 436 D HA -0.119 4.516 4.640 -0.009 0.000 0.192 436 D C 2.039 178.375 176.300 0.060 0.000 0.993 436 D CA 1.180 55.208 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 0.490 nan 8.370 nan 0.000 0.448 437 E N 0.913 121.152 120.200 0.065 0.000 2.081 437 E HA -0.322 4.022 4.350 -0.009 0.000 0.235 437 E C 2.043 178.696 176.600 0.089 0.000 1.043 437 E CA 1.385 57.827 56.400 0.069 0.000 0.924 437 E CB -1.054 28.689 29.700 0.073 0.000 0.821 437 E HN 0.234 nan 8.360 nan 0.000 0.517 438 A N 1.979 124.863 122.820 0.106 0.000 1.883 438 A HA -0.330 3.985 4.320 -0.009 0.000 0.232 438 A C 2.320 180.013 177.584 0.182 0.000 1.671 438 A CA 2.823 54.951 52.037 0.152 0.000 0.748 438 A CB -1.206 17.914 19.000 0.201 0.000 0.850 438 A HN 0.356 nan 8.150 nan 0.000 0.488 439 I N -0.313 120.347 120.570 0.150 0.000 2.068 439 I HA -0.301 3.863 4.170 -0.009 0.000 0.238 439 I C 2.187 178.379 176.117 0.124 0.000 1.046 439 I CA 2.436 63.779 61.300 0.071 0.000 1.306 439 I CB -1.689 36.301 38.000 -0.016 0.000 1.023 439 I HN 0.412 nan 8.210 nan 0.000 0.399 440 D N 1.001 121.453 120.400 0.087 0.000 2.157 440 D HA -0.193 4.442 4.640 -0.009 0.000 0.197 440 D C 2.176 178.523 176.300 0.078 0.000 0.995 440 D CA 1.904 55.946 54.000 0.070 0.000 0.860 440 D CB -0.591 40.239 40.800 0.050 0.000 1.016 440 D HN 0.337 nan 8.370 nan 0.000 0.452 441 A N 0.334 123.196 122.820 0.070 0.000 1.906 441 A HA -0.336 3.978 4.320 -0.009 0.000 0.222 441 A C 2.241 179.866 177.584 0.068 0.000 1.282 441 A CA 2.553 54.619 52.037 0.049 0.000 0.675 441 A CB -1.617 17.410 19.000 0.044 0.000 0.838 441 A HN 0.473 nan 8.150 nan 0.000 0.469 442 Y N 0.651 120.962 120.300 0.019 0.000 1.974 442 Y HA -0.335 4.210 4.550 -0.009 0.000 0.255 442 Y C 2.245 178.155 175.900 0.016 0.000 1.125 442 Y CA 2.193 60.309 58.100 0.026 0.000 1.085 442 Y CB -0.390 38.094 38.460 0.041 0.000 0.957 442 Y HN 0.340 nan 8.280 nan 0.000 0.484 443 I N 0.635 121.257 120.570 0.087 0.000 2.345 443 I HA -0.517 3.647 4.170 -0.009 0.000 0.228 443 I C 2.689 178.728 176.117 -0.130 0.000 0.960 443 I CA 2.132 63.412 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 0.551 nan 8.210 nan 0.000 0.385 444 A N 0.438 123.223 122.820 -0.059 0.000 2.001 444 A HA -0.266 4.049 4.320 -0.009 0.000 0.224 444 A C 2.392 179.923 177.584 -0.088 0.000 1.203 444 A CA 2.275 54.279 52.037 -0.054 0.000 0.667 444 A CB -0.967 18.018 19.000 -0.026 0.000 0.823 444 A HN 0.514 nan 8.150 nan 0.000 0.473 445 L N -1.800 119.338 121.223 -0.142 0.000 2.004 445 L HA -0.127 4.208 4.340 -0.009 0.000 0.205 445 L C 2.794 179.560 176.870 -0.173 0.000 1.089 445 L CA 1.058 55.805 54.840 -0.155 0.000 0.756 445 L CB -0.458 41.488 42.059 -0.188 0.000 0.900 445 L HN 0.263 nan 8.230 nan 0.000 0.440 446 R N 0.066 120.392 120.500 -0.289 0.000 2.153 446 R HA -0.244 4.090 4.340 -0.009 0.000 0.252 446 R C 2.047 178.275 176.300 -0.119 0.000 1.158 446 R CA 1.211 57.179 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 1.306 121.738 120.500 -0.114 0.000 2.113 447 R HA -0.130 4.204 4.340 -0.009 0.000 0.231 447 R C 2.107 178.376 176.300 -0.052 0.000 1.129 447 R CA 2.032 58.092 56.100 -0.066 0.000 0.915 447 R CB -0.754 29.515 30.300 -0.053 0.000 0.837 447 R HN 0.483 nan 8.270 nan 0.000 0.430 448 E N 0.176 120.345 120.200 -0.051 0.000 2.082 448 E HA -0.302 4.042 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 2.235 58.614 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 0.549 nan 8.360 nan 0.000 0.466 449 E N 0.773 120.951 120.200 -0.036 0.000 2.048 449 E HA -0.291 4.053 4.350 -0.009 0.000 0.202 449 E C 2.017 178.606 176.600 -0.019 0.000 1.021 449 E CA 1.639 58.024 56.400 -0.025 0.000 0.825 449 E CB -0.405 29.280 29.700 -0.025 0.000 0.756 449 E HN 0.304 nan 8.360 nan 0.000 0.454 450 D N 1.110 121.497 120.400 -0.022 0.000 2.170 450 D HA -0.229 4.405 4.640 -0.009 0.000 0.193 450 D C 1.504 177.793 176.300 -0.018 0.000 1.004 450 D CA 1.980 55.969 54.000 -0.018 0.000 0.860 450 D CB -0.051 40.733 40.800 -0.026 0.000 0.931 450 D HN 0.084 nan 8.370 nan 0.000 0.448 451 D N -0.734 119.654 120.400 -0.020 0.000 2.077 451 D HA -0.149 4.485 4.640 -0.009 0.000 0.197 451 D C 2.054 178.347 176.300 -0.011 0.000 0.983 451 D CA 1.218 55.208 54.000 -0.016 0.000 0.841 451 D CB -0.617 40.173 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 4.134 4.340 -0.009 0.000 0.252 452 R C 1.996 178.293 176.300 -0.005 0.000 1.144 452 R CA 1.702 57.799 56.100 -0.006 0.000 0.961 452 R CB -0.914 29.383 30.300 -0.006 0.000 0.877 452 R HN 0.103 nan 8.270 nan 0.000 0.444 453 V N 1.054 120.964 119.914 -0.008 0.000 2.261 453 V HA -0.299 3.815 4.120 -0.009 0.000 0.246 453 V C 2.453 178.549 176.094 0.002 0.000 1.047 453 V CA 2.537 64.834 62.300 -0.004 0.000 1.015 453 V CB -0.633 31.188 31.823 -0.002 0.000 0.642 453 V HN 0.576 nan 8.190 nan 0.000 0.446 454 R N 0.188 120.687 120.500 -0.003 0.000 2.115 454 R HA 0.006 4.341 4.340 -0.009 0.000 0.226 454 R C 1.927 178.225 176.300 -0.003 0.000 1.100 454 R CA 1.369 57.467 56.100 -0.004 0.000 0.980 454 R CB -0.927 29.364 30.300 -0.015 0.000 0.875 454 R HN 0.365 nan 8.270 nan 0.000 0.445 455 M N 1.113 120.711 119.600 -0.003 0.000 2.213 455 M HA -0.024 4.450 4.480 -0.009 0.000 0.263 455 M C 0.117 176.422 176.300 0.009 0.000 1.062 455 M CA 1.246 56.546 55.300 0.000 0.000 1.105 455 M CB -0.194 32.406 32.600 0.001 0.000 1.385 455 M HN 0.031 nan 8.290 nan 0.000 0.417 456 T N 3.198 117.759 114.554 0.012 0.000 2.752 456 T HA 0.219 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 -1.124 60.990 62.100 0.023 0.000 1.112 456 T CB 0.154 69.032 68.868 0.017 0.000 0.884 456 T HN 0.101 nan 8.240 nan 0.000 0.525 457 P HA 0.111 nan 4.420 nan 0.000 0.271 457 P C -0.657 176.685 177.300 0.070 0.000 1.216 457 P CA -0.289 62.821 63.100 0.016 0.000 0.776 457 P CB 0.457 32.139 31.700 -0.031 0.000 0.881 458 H N 3.961 122.997 119.070 -0.057 0.000 2.527 458 H HA 0.192 4.742 4.556 -0.009 0.000 0.321 458 H C -1.334 173.997 175.328 0.006 0.000 1.087 458 H CA -1.909 54.125 56.048 -0.023 0.000 1.337 458 H CB 1.107 30.838 29.762 -0.052 0.000 1.440 458 H HN 0.232 nan 8.280 nan 0.000 0.490 459 P HA -0.305 nan 4.420 nan 0.000 0.218 459 P C 1.605 179.137 177.300 0.386 0.000 1.165 459 P CA 1.223 64.538 63.100 0.358 0.000 0.922 459 P CB 0.113 31.906 31.700 0.155 0.000 0.794 460 V N -0.113 120.090 119.914 0.481 0.000 2.282 460 V HA -0.297 3.817 4.120 -0.009 0.000 0.249 460 V C 2.386 178.482 176.094 0.003 0.000 1.057 460 V CA 2.118 64.486 62.300 0.112 0.000 1.032 460 V CB -1.304 30.440 31.823 -0.131 0.000 0.645 460 V HN 0.191 nan 8.190 nan 0.000 0.447 461 E N -0.736 119.420 120.200 -0.073 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 0.961 120.964 119.950 0.087 0.000 2.134 462 F HA -0.175 4.347 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 0.809 58.864 58.000 0.092 0.000 1.264 462 F CB -0.096 38.927 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 4.075 4.350 -0.009 0.000 0.212 463 E C 2.314 178.865 176.600 -0.082 0.000 1.039 463 E CA 2.232 58.646 56.400 0.023 0.000 0.860 463 E CB -0.727 28.966 29.700 -0.012 0.000 0.776 463 E HN 0.456 nan 8.360 nan 0.000 0.467 464 L N -2.013 119.081 121.223 -0.215 0.000 2.102 464 L HA -0.024 4.311 4.340 -0.009 0.000 0.202 464 L C 2.209 178.478 176.870 -1.001 0.000 1.076 464 L CA 1.338 55.825 54.840 -0.588 0.000 0.761 464 L CB -0.989 40.722 42.059 -0.580 0.000 0.921 464 L HN 0.023 nan 8.230 nan 0.000 0.444 465 Y N -0.858 119.464 120.300 0.038 0.000 2.523 465 Y HA -0.007 4.537 4.550 -0.009 0.000 0.279 465 Y C 2.442 178.405 175.900 0.104 0.000 1.139 465 Y CA -0.072 58.049 58.100 0.034 0.000 1.296 465 Y CB -0.769 37.667 38.460 -0.039 0.000 1.045 465 Y HN 0.146 nan 8.280 nan 0.000 0.538 466 Y N 0.583 120.945 120.300 0.102 0.000 2.026 466 Y HA -0.263 4.282 4.550 -0.008 0.000 0.253 466 Y C 1.817 177.790 175.900 0.123 0.000 1.098 466 Y CA 1.939 60.142 58.100 0.173 0.000 1.074 466 Y CB -0.560 38.031 38.460 0.219 0.000 0.971 466 Y HN -0.197 nan 8.280 nan 0.000 0.482 467 S N 1.023 116.927 115.700 0.340 0.000 4.027 467 S HA 0.175 4.639 4.470 -0.009 0.000 0.188 467 S C -0.234 174.413 174.600 0.079 0.000 1.230 467 S CA 0.021 58.317 58.200 0.161 0.000 0.920 467 S CB -1.291 62.044 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