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_F 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 1.210 123.839 122.820 -0.319 0.000 1.872 2 A HA 0.097 4.411 4.320 -0.009 0.000 0.214 2 A C 1.802 179.144 177.584 -0.404 0.000 1.187 2 A CA 1.754 53.317 52.037 -0.791 0.000 0.614 2 A CB -1.241 17.117 19.000 -1.069 0.000 0.826 2 A HN 0.812 nan 8.150 nan 0.000 0.442 3 E N -0.212 119.857 120.200 -0.217 0.000 2.136 3 E HA -0.287 4.058 4.350 -0.009 0.000 0.202 3 E C 1.726 178.290 176.600 -0.061 0.000 1.019 3 E CA 1.987 58.328 56.400 -0.098 0.000 0.819 3 E CB -0.679 28.997 29.700 -0.039 0.000 0.739 3 E HN 0.856 nan 8.360 nan 0.000 0.458 4 H N 0.516 119.509 119.070 -0.127 0.000 2.267 4 H HA -0.046 4.505 4.556 -0.009 0.000 0.302 4 H C 2.222 177.512 175.328 -0.065 0.000 1.056 4 H CA 1.960 57.959 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 -0.062 nan 8.280 nan 0.000 0.501 5 V N 0.956 120.779 119.914 -0.151 0.000 2.257 5 V HA -0.370 3.744 4.120 -0.009 0.000 0.257 5 V C 2.807 178.798 176.094 -0.171 0.000 1.077 5 V CA 2.001 64.218 62.300 -0.140 0.000 1.063 5 V CB -0.884 30.874 31.823 -0.109 0.000 0.664 5 V HN 0.433 nan 8.190 nan 0.000 0.450 6 L N 0.292 121.410 121.223 -0.176 0.000 1.997 6 L HA -0.294 4.040 4.340 -0.009 0.000 0.227 6 L C 2.829 179.631 176.870 -0.113 0.000 1.087 6 L CA 3.237 58.012 54.840 -0.107 0.000 0.797 6 L CB -1.920 40.067 42.059 -0.120 0.000 0.902 6 L HN 0.794 nan 8.230 nan 0.000 0.441 7 T N -2.392 112.053 114.554 -0.181 0.000 2.502 7 T HA -0.378 3.966 4.350 -0.009 0.000 0.258 7 T C 1.909 176.519 174.700 -0.150 0.000 1.146 7 T CA 2.203 64.207 62.100 -0.160 0.000 1.208 7 T CB -0.666 68.126 68.868 -0.126 0.000 0.864 7 T HN 0.283 nan 8.240 nan 0.000 0.402 8 M N 0.101 119.547 119.600 -0.257 0.000 2.211 8 M HA -0.217 4.257 4.480 -0.009 0.000 0.244 8 M C 2.088 178.435 176.300 0.078 0.000 1.077 8 M CA 2.034 57.290 55.300 -0.074 0.000 1.053 8 M CB -0.516 32.000 32.600 -0.140 0.000 1.347 8 M HN 0.351 nan 8.290 nan 0.000 0.395 9 L N 0.512 121.738 121.223 0.005 0.000 2.079 9 L HA -0.255 4.079 4.340 -0.009 0.000 0.210 9 L C 2.008 178.896 176.870 0.030 0.000 1.081 9 L CA 1.949 56.811 54.840 0.036 0.000 0.752 9 L CB -1.181 40.897 42.059 0.031 0.000 0.896 9 L HN 0.492 nan 8.230 nan 0.000 0.433 10 N N -1.561 117.136 118.700 -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 -0.058 0.000 1.037 10 N CA 0.206 53.242 53.050 -0.023 0.000 0.892 10 N CB 0.066 38.535 38.487 -0.029 0.000 1.049 10 N HN 0.139 nan 8.380 nan 0.000 0.442 11 E N 1.446 121.590 120.200 -0.094 0.000 2.136 11 E HA -0.190 4.154 4.350 -0.009 0.000 0.202 11 E C 1.175 177.544 176.600 -0.385 0.000 1.019 11 E CA 1.572 57.812 56.400 -0.266 0.000 0.819 11 E CB -0.217 29.303 29.700 -0.301 0.000 0.739 11 E HN 0.578 nan 8.360 nan 0.000 0.458 12 H N -2.457 116.595 119.070 -0.029 0.000 2.827 12 H HA 0.213 4.763 4.556 -0.009 0.000 0.269 12 H C 0.736 176.052 175.328 -0.020 0.000 1.031 12 H CA 0.621 56.657 56.048 -0.021 0.000 1.202 12 H CB 1.272 31.023 29.762 -0.018 0.000 1.511 12 H HN -0.028 nan 8.280 nan 0.000 0.517 13 E N -0.084 120.155 120.200 0.064 0.000 3.859 13 E HA -0.220 4.124 4.350 -0.009 0.000 0.180 13 E C 0.368 176.980 176.600 0.020 0.000 1.098 13 E CA 1.348 57.765 56.400 0.028 0.000 2.483 13 E CB -1.115 28.603 29.700 0.030 0.000 1.694 13 E HN 0.219 nan 8.360 nan 0.000 0.488 14 V N 0.926 120.857 119.914 0.029 0.000 3.855 14 V HA -0.002 4.113 4.120 -0.009 0.000 0.547 14 V C -1.021 175.029 176.094 -0.072 0.000 0.694 14 V CA 1.844 64.143 62.300 -0.002 0.000 2.115 14 V CB 0.147 31.985 31.823 0.026 0.000 2.500 14 V HN 0.900 nan 8.190 nan 0.000 0.522 15 K N 4.417 124.733 120.400 -0.141 0.000 2.578 15 K HA 0.717 5.032 4.320 -0.009 0.000 0.269 15 K C -0.527 175.925 176.600 -0.246 0.000 0.941 15 K CA -0.093 55.949 56.287 -0.408 0.000 0.847 15 K CB 0.746 32.739 32.500 -0.845 0.000 1.397 15 K HN 1.898 nan 8.250 nan 0.000 0.422 16 F N -1.164 118.791 119.950 0.008 0.000 2.183 16 F HA -0.199 4.323 4.527 -0.009 0.000 0.318 16 F C -0.512 175.316 175.800 0.046 0.000 1.287 16 F CA -0.503 57.523 58.000 0.044 0.000 0.912 16 F CB -0.493 38.625 39.000 0.198 0.000 4.135 16 F HN 0.458 nan 8.300 nan 0.000 0.138 17 V N 2.757 122.822 119.914 0.252 0.000 2.739 17 V HA 0.509 4.623 4.120 -0.009 0.000 0.293 17 V C -0.993 175.187 176.094 0.143 0.000 1.199 17 V CA 0.483 62.919 62.300 0.227 0.000 0.931 17 V CB 1.549 33.511 31.823 0.231 0.000 1.052 17 V HN 1.083 nan 8.190 nan 0.000 0.441 18 D N 5.378 125.650 120.400 -0.213 0.000 2.192 18 D HA -0.015 4.619 4.640 -0.009 0.000 0.054 18 D C 0.333 175.921 176.300 -1.185 0.000 1.440 18 D CA 0.352 53.570 54.000 -1.304 0.000 1.003 18 D CB -0.058 40.220 40.800 -0.870 0.000 2.941 18 D HN 1.394 nan 8.370 nan 0.000 0.201 19 L N 3.254 124.047 121.223 -0.716 0.000 3.819 19 L HA 0.021 4.356 4.340 -0.009 0.000 0.439 19 L C 0.159 176.817 176.870 -0.353 0.000 0.914 19 L CA 1.180 55.749 54.840 -0.451 0.000 0.756 19 L CB -0.909 40.939 42.059 -0.351 0.000 1.225 19 L HN 0.759 nan 8.230 nan 0.000 0.806 20 R N 3.394 123.812 120.500 -0.136 0.000 1.002 20 R HA -0.157 4.177 4.340 -0.009 0.000 0.430 20 R C -0.819 175.597 176.300 0.193 0.000 1.355 20 R CA 1.044 57.124 56.100 -0.034 0.000 1.047 20 R CB -1.323 28.846 30.300 -0.219 0.000 3.187 20 R HN 0.887 nan 8.270 nan 0.000 0.514 21 F N -0.674 119.272 119.950 -0.006 0.000 1.897 21 F HA 0.000 4.522 4.527 -0.009 0.000 0.235 21 F C 0.818 176.596 175.800 -0.036 0.000 1.286 21 F CA 0.027 58.013 58.000 -0.023 0.000 1.175 21 F CB 0.211 39.202 39.000 -0.015 0.000 2.109 21 F HN 0.541 nan 8.300 nan 0.000 0.103 22 T N 1.453 116.091 114.554 0.139 0.000 2.652 22 T HA 0.371 4.716 4.350 -0.009 0.000 0.319 22 T C -1.362 173.394 174.700 0.093 0.000 1.029 22 T CA 0.314 62.436 62.100 0.035 0.000 0.990 22 T CB 0.499 69.360 68.868 -0.011 0.000 1.098 22 T HN 0.459 nan 8.240 nan 0.000 0.520 23 D N -1.055 119.403 120.400 0.098 0.000 2.414 23 D HA 0.130 4.765 4.640 -0.009 0.000 0.187 23 D C -0.428 175.944 176.300 0.121 0.000 1.255 23 D CA -0.633 53.439 54.000 0.121 0.000 0.825 23 D CB -0.654 40.232 40.800 0.144 0.000 1.912 23 D HN 0.423 nan 8.370 nan 0.000 0.530 24 T N 1.567 116.180 114.554 0.098 0.000 2.636 24 T HA -0.040 4.304 4.350 -0.009 0.000 0.348 24 T C 1.555 176.319 174.700 0.107 0.000 1.076 24 T CA -0.344 61.809 62.100 0.090 0.000 1.064 24 T CB 0.645 69.555 68.868 0.071 0.000 0.995 24 T HN 0.318 nan 8.240 nan 0.000 0.547 25 K N 0.798 121.260 120.400 0.103 0.000 2.281 25 K HA -0.063 4.251 4.320 -0.009 0.000 0.203 25 K C 2.135 178.837 176.600 0.169 0.000 1.046 25 K CA 1.423 57.803 56.287 0.155 0.000 0.938 25 K CB -1.005 31.595 32.500 0.166 0.000 0.737 25 K HN 0.776 nan 8.250 nan 0.000 0.458 26 G N -0.144 108.724 108.800 0.113 0.000 2.664 26 G HA2 0.035 3.990 3.960 -0.009 0.000 0.216 26 G HA3 0.035 3.990 3.960 -0.009 0.000 0.216 26 G C 0.045 174.986 174.900 0.068 0.000 1.243 26 G CA 0.073 45.228 45.100 0.093 0.000 0.859 26 G HN 0.097 nan 8.290 nan 0.000 0.574 27 K N -0.461 119.975 120.400 0.061 0.000 2.818 27 K HA 0.129 4.444 4.320 -0.009 0.000 0.287 27 K C -1.243 175.393 176.600 0.060 0.000 1.061 27 K CA -0.719 55.595 56.287 0.045 0.000 0.858 27 K CB 1.888 34.407 32.500 0.031 0.000 1.456 27 K HN 0.326 nan 8.250 nan 0.000 0.364 28 E N 1.830 122.068 120.200 0.064 0.000 2.168 28 E HA -0.250 4.095 4.350 -0.009 0.000 0.366 28 E C -1.120 175.515 176.600 0.060 0.000 0.676 28 E CA 1.530 57.974 56.400 0.074 0.000 1.332 28 E CB 0.325 30.081 29.700 0.093 0.000 0.549 28 E HN 0.316 nan 8.360 nan 0.000 0.403 29 Q N 1.423 121.261 119.800 0.063 0.000 2.522 29 Q HA 0.401 4.735 4.340 -0.009 0.000 0.285 29 Q C -1.193 174.841 176.000 0.057 0.000 0.982 29 Q CA -0.644 55.163 55.803 0.008 0.000 0.805 29 Q CB 1.966 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 -2.442 116.621 119.070 -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 -0.088 0.000 1.270 30 H CA -0.885 55.086 56.048 -0.128 0.000 1.118 30 H CB 1.075 30.629 29.762 -0.346 0.000 1.861 30 H HN 0.304 nan 8.280 nan 0.000 0.544 31 V N 0.806 120.850 119.914 0.216 0.000 3.012 31 V HA 0.530 4.644 4.120 -0.009 0.000 0.307 31 V C -0.661 175.439 176.094 0.010 0.000 1.166 31 V CA -0.652 61.786 62.300 0.231 0.000 0.974 31 V CB 2.408 34.378 31.823 0.245 0.000 1.040 31 V HN 1.068 nan 8.190 nan 0.000 0.428 32 T N 4.975 119.524 114.554 -0.010 0.000 2.797 32 T HA 0.630 4.974 4.350 -0.009 0.000 0.279 32 T C -0.652 174.065 174.700 0.029 0.000 0.991 32 T CA -0.376 61.675 62.100 -0.082 0.000 0.979 32 T CB 1.338 70.064 68.868 -0.237 0.000 0.943 32 T HN 0.286 nan 8.240 nan 0.000 0.444 33 I N 4.740 125.370 120.570 0.100 0.000 2.404 33 I HA 0.384 4.549 4.170 -0.009 0.000 0.293 33 I C -2.284 173.881 176.117 0.081 0.000 0.992 33 I CA -3.109 58.227 61.300 0.060 0.000 1.149 33 I CB 1.983 39.995 38.000 0.020 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 0.547 177.665 177.300 -0.303 0.000 1.195 34 P CA -0.016 63.006 63.100 -0.129 0.000 0.768 34 P CB 0.623 32.079 31.700 -0.406 0.000 0.838 35 A N 3.842 126.487 122.820 -0.291 0.000 1.915 35 A HA -0.287 4.028 4.320 -0.009 0.000 0.220 35 A C 1.514 179.017 177.584 -0.134 0.000 1.198 35 A CA 2.317 54.245 52.037 -0.182 0.000 0.647 35 A CB -2.046 16.849 19.000 -0.174 0.000 0.825 35 A HN 0.808 nan 8.150 nan 0.000 0.456 36 H N -2.162 116.868 119.070 -0.067 0.000 4.542 36 H HA -0.049 4.502 4.556 -0.009 0.000 0.293 36 H C 1.447 176.716 175.328 -0.097 0.000 0.934 36 H CA 0.489 56.501 56.048 -0.059 0.000 0.795 36 H CB -0.471 29.263 29.762 -0.047 0.000 2.058 36 H HN 0.381 nan 8.280 nan 0.000 1.431 37 Q N -1.003 118.843 119.800 0.077 0.000 1.760 37 Q HA -0.250 4.085 4.340 -0.009 0.000 0.155 37 Q C 0.446 176.261 176.000 -0.308 0.000 0.873 37 Q CA 1.589 57.326 55.803 -0.109 0.000 1.619 37 Q CB -1.821 26.798 28.738 -0.197 0.000 1.927 37 Q HN 0.378 nan 8.270 nan 0.000 0.695 38 V N 2.625 122.351 119.914 -0.314 0.000 2.686 38 V HA 0.198 4.312 4.120 -0.009 0.000 0.295 38 V C 1.100 177.257 176.094 0.106 0.000 1.055 38 V CA 0.942 63.050 62.300 -0.320 0.000 1.050 38 V CB 1.064 32.854 31.823 -0.055 0.000 0.984 38 V HN 0.706 nan 8.190 nan 0.000 0.482 39 N N 2.674 121.625 118.700 0.419 0.000 3.361 39 N HA 0.232 4.966 4.740 -0.009 0.000 0.153 39 N C -0.327 175.430 175.510 0.412 0.000 1.094 39 N CA -0.093 53.166 53.050 0.349 0.000 2.730 39 N CB -0.384 38.211 38.487 0.179 0.000 1.175 39 N HN 1.294 nan 8.380 nan 0.000 0.776 40 A N 0.053 123.283 122.820 0.684 0.000 2.431 40 A HA 0.056 4.370 4.320 -0.009 0.000 0.685 40 A C 0.638 178.385 177.584 0.272 0.000 0.140 40 A CA 1.394 53.681 52.037 0.415 0.000 0.038 40 A CB -1.286 17.846 19.000 0.221 0.000 3.966 40 A HN 0.933 nan 8.150 nan 0.000 0.547 41 E N 0.257 120.578 120.200 0.202 0.000 3.597 41 E HA -0.205 4.139 4.350 -0.009 0.000 0.153 41 E C 0.869 177.532 176.600 0.105 0.000 0.891 41 E CA 2.169 58.649 56.400 0.133 0.000 2.817 41 E CB -1.764 28.035 29.700 0.165 0.000 1.438 41 E HN 1.585 nan 8.360 nan 0.000 0.656 42 F N 0.764 120.720 119.950 0.011 0.000 2.027 42 F HA -0.248 4.274 4.527 -0.009 0.000 0.297 42 F C 2.093 177.740 175.800 -0.255 0.000 1.129 42 F CA 2.470 60.395 58.000 -0.124 0.000 1.195 42 F CB -0.326 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 0.175 120.030 119.950 -0.158 0.000 2.269 43 F HA -0.145 4.376 4.527 -0.009 0.000 0.301 43 F C 2.253 177.946 175.800 -0.178 0.000 1.082 43 F CA 1.533 59.389 58.000 -0.241 0.000 1.360 43 F CB -0.304 38.663 39.000 -0.055 0.000 1.041 43 F HN 0.066 nan 8.300 nan 0.000 0.512 44 E N -0.248 119.963 120.200 0.020 0.000 2.340 44 E HA -0.020 4.324 4.350 -0.009 0.000 0.198 44 E C 1.383 177.962 176.600 -0.035 0.000 0.961 44 E CA 0.650 57.056 56.400 0.009 0.000 0.905 44 E CB 0.106 29.837 29.700 0.052 0.000 0.884 44 E HN 0.564 nan 8.360 nan 0.000 0.491 45 E N -1.754 118.415 120.200 -0.053 0.000 2.572 45 E HA 0.378 4.723 4.350 -0.009 0.000 0.220 45 E C 0.935 177.487 176.600 -0.080 0.000 0.945 45 E CA 0.117 56.491 56.400 -0.045 0.000 1.070 45 E CB 0.807 30.506 29.700 -0.000 0.000 1.090 45 E HN 0.115 nan 8.360 nan 0.000 0.506 46 G N 1.283 109.978 108.800 -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 -0.778 174.101 174.900 -0.035 0.000 1.338 46 G CA -0.237 44.719 45.100 -0.241 0.000 0.883 46 G HN 0.079 nan 8.290 nan 0.000 0.570 47 K N -0.196 120.203 120.400 -0.002 0.000 2.482 47 K HA 0.723 5.038 4.320 -0.009 0.000 0.257 47 K C 0.094 176.752 176.600 0.096 0.000 0.969 47 K CA -0.605 55.746 56.287 0.106 0.000 0.842 47 K CB 1.895 34.504 32.500 0.182 0.000 1.359 47 K HN 1.113 nan 8.250 nan 0.000 0.441 48 M N 1.387 121.076 119.600 0.148 0.000 2.470 48 M HA 0.543 5.018 4.480 -0.009 0.000 0.285 48 M C -1.461 175.038 176.300 0.332 0.000 1.213 48 M CA -0.727 54.727 55.300 0.258 0.000 0.901 48 M CB 2.095 34.782 32.600 0.145 0.000 1.718 48 M HN 0.596 nan 8.290 nan 0.000 0.469 49 F N -0.064 119.895 119.950 0.014 0.000 3.043 49 F HA 0.922 5.443 4.527 -0.010 0.000 0.357 49 F C -1.087 174.721 175.800 0.013 0.000 1.302 49 F CA -0.853 57.160 58.000 0.023 0.000 1.069 49 F CB 0.936 39.960 39.000 0.039 0.000 1.539 49 F HN 0.737 nan 8.300 nan 0.000 0.505 50 D N -0.132 119.773 120.400 -0.824 0.000 2.781 50 D HA 0.398 5.033 4.640 -0.009 0.000 0.295 50 D C 0.492 176.390 176.300 -0.670 0.000 1.143 50 D CA -0.133 53.412 54.000 -0.758 0.000 1.076 50 D CB 0.695 41.330 40.800 -0.275 0.000 1.444 50 D HN 0.919 nan 8.370 nan 0.000 0.567 51 G N -0.160 108.474 108.800 -0.277 0.000 2.338 51 G HA2 0.127 4.081 3.960 -0.009 0.000 1.024 51 G HA3 0.127 4.081 3.960 -0.009 0.000 1.024 51 G C -0.286 174.576 174.900 -0.064 0.000 1.090 51 G CA 1.664 46.720 45.100 -0.073 0.000 1.646 51 G HN 1.395 nan 8.290 nan 0.000 0.929 52 S N -2.927 112.743 115.700 -0.050 0.000 3.131 52 S HA 0.063 4.527 4.470 -0.009 0.000 0.767 52 S C 0.651 175.247 174.600 -0.006 0.000 0.744 52 S CA 0.865 59.053 58.200 -0.021 0.000 1.466 52 S CB -1.412 61.795 63.200 0.011 0.000 1.035 52 S HN 2.147 nan 8.310 nan 0.000 0.730 53 S N -0.741 114.935 115.700 -0.041 0.000 1.505 53 S HA -0.070 4.394 4.470 -0.009 0.000 0.248 53 S C -0.277 174.279 174.600 -0.073 0.000 1.017 53 S CA 0.195 58.373 58.200 -0.037 0.000 1.104 53 S CB -1.001 62.203 63.200 0.007 0.000 1.310 53 S HN 2.048 nan 8.310 nan 0.000 0.531 54 I N -1.754 118.727 120.570 -0.148 0.000 2.715 54 I HA 0.672 4.836 4.170 -0.009 0.000 0.278 54 I C -0.561 175.215 176.117 -0.569 0.000 1.388 54 I CA 0.237 61.389 61.300 -0.246 0.000 1.129 54 I CB 0.783 38.666 38.000 -0.194 0.000 1.422 54 I HN 0.507 nan 8.210 nan 0.000 0.436 55 G N 2.960 111.388 108.800 -0.620 0.000 2.433 55 G HA2 0.636 4.590 3.960 -0.009 0.000 0.306 55 G HA3 0.636 4.590 3.960 -0.009 0.000 0.306 55 G C -1.260 173.436 174.900 -0.340 0.000 1.627 55 G CA -0.060 44.413 45.100 -1.043 0.000 0.893 55 G HN 1.144 nan 8.290 nan 0.000 0.648 56 G N 0.103 108.835 108.800 -0.112 0.000 2.643 56 G HA2 0.824 4.778 3.960 -0.009 0.000 0.305 56 G HA3 0.824 4.778 3.960 -0.009 0.000 0.305 56 G C -0.364 174.613 174.900 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 2.720 124.074 121.300 0.090 0.000 3.078 57 W HA -0.209 4.445 4.660 -0.009 0.000 0.195 57 W C -0.185 176.376 176.519 0.071 0.000 0.640 57 W CA -0.479 56.904 57.345 0.063 0.000 0.459 57 W CB -0.395 29.092 29.460 0.045 0.000 2.859 57 W HN 0.738 nan 8.180 nan 0.000 0.416 58 K N 2.320 122.949 120.400 0.381 0.000 2.174 58 K HA 0.201 4.515 4.320 -0.009 0.000 0.247 58 K C 1.377 177.719 176.600 -0.430 0.000 1.056 58 K CA 1.131 57.471 56.287 0.089 0.000 0.799 58 K CB -0.776 31.914 32.500 0.317 0.000 1.066 58 K HN 1.511 nan 8.250 nan 0.000 0.530 59 G N 1.464 110.179 108.800 -0.143 0.000 2.629 59 G HA2 -0.182 3.772 3.960 -0.009 0.000 0.334 59 G HA3 -0.182 3.772 3.960 -0.009 0.000 0.334 59 G C -0.235 174.473 174.900 -0.321 0.000 0.208 59 G CA 0.286 45.293 45.100 -0.154 0.000 1.166 59 G HN 0.267 nan 8.290 nan 0.000 0.475 60 I N 2.668 122.973 120.570 -0.443 0.000 2.502 60 I HA 0.187 4.351 4.170 -0.009 0.000 0.276 60 I C 0.447 176.319 176.117 -0.408 0.000 1.057 60 I CA -1.549 59.394 61.300 -0.595 0.000 1.163 60 I CB 0.458 37.790 38.000 -1.112 0.000 1.288 60 I HN 0.434 nan 8.210 nan 0.000 0.479 61 N N 4.893 123.417 118.700 -0.294 0.000 2.467 61 N HA 0.340 5.074 4.740 -0.009 0.000 0.262 61 N C -0.624 174.730 175.510 -0.260 0.000 1.234 61 N CA -0.306 52.589 53.050 -0.259 0.000 0.952 61 N CB 1.082 39.485 38.487 -0.141 0.000 1.158 61 N HN 0.436 nan 8.380 nan 0.000 0.463 62 E N 0.178 120.213 120.200 -0.276 0.000 2.256 62 E HA 0.180 4.524 4.350 -0.009 0.000 0.268 62 E C -0.906 175.798 176.600 0.173 0.000 0.877 62 E CA -0.739 55.622 56.400 -0.065 0.000 0.757 62 E CB 1.614 31.291 29.700 -0.038 0.000 1.183 62 E HN 0.489 nan 8.360 nan 0.000 0.418 63 S N 1.888 117.645 115.700 0.096 0.000 2.573 63 S HA 0.115 4.579 4.470 -0.009 0.000 0.277 63 S C -0.166 174.497 174.600 0.105 0.000 1.346 63 S CA -0.528 57.718 58.200 0.078 0.000 1.034 63 S CB 0.626 63.831 63.200 0.008 0.000 0.879 63 S HN 0.485 nan 8.310 nan 0.000 0.528 64 D N 1.586 121.994 120.400 0.015 0.000 2.446 64 D HA 0.175 4.809 4.640 -0.009 0.000 0.251 64 D C -0.350 175.823 176.300 -0.212 0.000 1.137 64 D CA -0.381 53.550 54.000 -0.116 0.000 0.890 64 D CB 0.767 41.457 40.800 -0.183 0.000 1.071 64 D HN 0.448 nan 8.370 nan 0.000 0.528 65 M N 3.362 122.846 119.600 -0.193 0.000 3.698 65 M HA 0.003 4.478 4.480 -0.009 0.000 0.183 65 M C 0.056 176.140 176.300 -0.360 0.000 1.633 65 M CA 0.002 55.157 55.300 -0.242 0.000 1.740 65 M CB -0.722 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 3.287 122.868 119.914 -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 0.652 62.491 62.300 -0.768 0.000 1.127 66 V CB -2.025 28.782 31.823 -1.693 0.000 0.736 66 V HN 0.682 nan 8.190 nan 0.000 0.436 67 L N 2.165 123.211 121.223 -0.296 0.000 2.311 67 L HA 0.798 5.132 4.340 -0.009 0.000 0.245 67 L C 0.586 177.425 176.870 -0.052 0.000 1.181 67 L CA -1.120 53.634 54.840 -0.144 0.000 1.167 67 L CB 0.753 42.728 42.059 -0.139 0.000 1.646 67 L HN 0.295 nan 8.230 nan 0.000 0.491 68 M N -0.403 119.182 119.600 -0.024 0.000 2.076 68 M HA -0.152 4.323 4.480 -0.009 0.000 0.189 68 M C -1.851 174.479 176.300 0.050 0.000 0.418 68 M CA 0.414 55.720 55.300 0.009 0.000 0.384 68 M CB -1.741 30.858 32.600 -0.001 0.000 0.983 68 M HN 0.475 nan 8.290 nan 0.000 0.940 69 P HA -0.039 nan 4.420 nan 0.000 0.269 69 P C -0.146 177.238 177.300 0.140 0.000 1.601 69 P CA 0.613 63.836 63.100 0.205 0.000 0.831 69 P CB -0.068 31.870 31.700 0.397 0.000 1.688 70 D N -0.323 120.133 120.400 0.092 0.000 3.105 70 D HA 0.038 4.672 4.640 -0.009 0.000 0.291 70 D C 1.008 177.350 176.300 0.069 0.000 1.218 70 D CA 0.039 54.076 54.000 0.063 0.000 1.029 70 D CB -1.047 39.771 40.800 0.030 0.000 1.207 70 D HN -0.016 nan 8.370 nan 0.000 0.437 71 A N 1.112 123.967 122.820 0.059 0.000 3.125 71 A HA 0.395 4.709 4.320 -0.009 0.000 0.272 71 A C 0.146 177.777 177.584 0.079 0.000 1.976 71 A CA 0.092 52.163 52.037 0.058 0.000 1.502 71 A CB -1.234 17.795 19.000 0.049 0.000 0.959 71 A HN 0.311 nan 8.150 nan 0.000 0.608 72 S N -0.041 115.711 115.700 0.087 0.000 2.546 72 S HA 0.846 5.310 4.470 -0.009 0.000 0.272 72 S C -0.579 174.068 174.600 0.078 0.000 1.140 72 S CA 0.057 58.323 58.200 0.109 0.000 0.920 72 S CB 1.862 65.154 63.200 0.153 0.000 1.083 72 S HN 1.689 nan 8.310 nan 0.000 0.476 73 T N -1.029 113.558 114.554 0.054 0.000 2.770 73 T HA 0.677 5.021 4.350 -0.009 0.000 0.323 73 T C -1.259 173.420 174.700 -0.035 0.000 1.683 73 T CA -0.395 61.707 62.100 0.004 0.000 1.024 73 T CB 0.732 69.603 68.868 0.005 0.000 1.557 73 T HN 1.833 nan 8.240 nan 0.000 0.494 74 A N 2.018 124.778 122.820 -0.100 0.000 2.302 74 A HA 0.644 4.958 4.320 -0.009 0.000 0.295 74 A C 0.346 177.880 177.584 -0.083 0.000 1.235 74 A CA -0.539 51.420 52.037 -0.131 0.000 0.876 74 A CB 0.059 18.904 19.000 -0.258 0.000 1.133 74 A HN 1.037 nan 8.150 nan 0.000 0.533 75 V N 5.158 125.032 119.914 -0.067 0.000 2.479 75 V HA 0.051 4.166 4.120 -0.009 0.000 0.281 75 V C 0.545 176.628 176.094 -0.019 0.000 1.031 75 V CA -0.079 62.212 62.300 -0.015 0.000 1.038 75 V CB -0.292 31.525 31.823 -0.010 0.000 0.981 75 V HN 0.732 nan 8.190 nan 0.000 0.478 76 I N 4.420 125.001 120.570 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 61.327 61.300 -0.013 0.000 0.809 76 I CB -0.313 37.691 38.000 0.005 0.000 1.688 76 I HN 0.866 nan 8.210 nan 0.000 0.910 77 D N -2.263 118.132 120.400 -0.009 0.000 4.846 77 D HA -0.166 4.469 4.640 -0.009 0.000 0.139 77 D C -2.009 174.292 176.300 0.001 0.000 0.655 77 D CA 0.516 54.523 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 1.157 178.169 177.300 -0.481 0.000 1.155 78 P CA 0.675 63.774 63.100 -0.002 0.000 0.759 78 P CB -0.324 31.401 31.700 0.041 0.000 0.753 79 F N 2.252 122.127 119.950 -0.125 0.000 2.296 79 F HA -0.311 4.210 4.527 -0.010 0.000 0.283 79 F C 0.693 176.193 175.800 -0.501 0.000 1.155 79 F CA 0.867 58.622 58.000 -0.408 0.000 1.376 79 F CB -1.897 36.783 39.000 -0.533 0.000 0.876 79 F HN 0.061 nan 8.300 nan 0.000 0.536 80 F N 0.808 120.533 119.950 -0.374 0.000 2.399 80 F HA 0.671 5.192 4.527 -0.009 0.000 0.334 80 F C 0.857 176.311 175.800 -0.576 0.000 1.097 80 F CA -1.444 56.482 58.000 -0.124 0.000 1.076 80 F CB 0.414 39.814 39.000 0.668 0.000 1.162 80 F HN 0.406 nan 8.300 nan 0.000 0.495 81 A N 2.292 125.065 122.820 -0.079 0.000 2.583 81 A HA 0.367 4.682 4.320 -0.009 0.000 0.231 81 A C -0.470 177.070 177.584 -0.073 0.000 1.065 81 A CA 0.228 52.198 52.037 -0.112 0.000 0.760 81 A CB -0.275 18.714 19.000 -0.019 0.000 1.001 81 A HN 0.825 nan 8.150 nan 0.000 0.509 82 D N -0.477 119.882 120.400 -0.069 0.000 2.706 82 D HA 0.173 4.807 4.640 -0.009 0.000 0.229 82 D C -1.068 175.232 176.300 0.001 0.000 1.145 82 D CA -0.323 53.698 54.000 0.035 0.000 0.746 82 D CB 0.070 40.968 40.800 0.162 0.000 2.093 82 D HN 0.250 nan 8.370 nan 0.000 0.473 83 S N 0.789 116.521 115.700 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 -0.295 57.947 58.200 0.069 0.000 1.061 83 S CB -0.033 63.235 63.200 0.115 0.000 1.001 83 S HN 0.473 nan 8.310 nan 0.000 0.507 84 T N 5.443 120.028 114.554 0.050 0.000 2.799 84 T HA 0.365 4.709 4.350 -0.009 0.000 0.296 84 T C -0.479 174.335 174.700 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 68.561 68.868 -0.081 0.000 0.891 84 T HN 0.468 nan 8.240 nan 0.000 0.533 85 L N 7.691 129.155 121.223 0.402 0.000 2.427 85 L HA 0.521 4.855 4.340 -0.009 0.000 0.264 85 L C -0.249 176.723 176.870 0.171 0.000 0.989 85 L CA -1.198 53.787 54.840 0.241 0.000 0.865 85 L CB 0.094 42.295 42.059 0.238 0.000 1.209 85 L HN 0.561 nan 8.230 nan 0.000 0.430 86 I N 2.859 123.508 120.570 0.132 0.000 3.591 86 I HA 0.098 4.263 4.170 -0.009 0.000 0.206 86 I C 0.417 176.423 176.117 -0.185 0.000 1.403 86 I CA 0.077 61.411 61.300 0.056 0.000 0.995 86 I CB -0.670 37.348 38.000 0.029 0.000 1.582 86 I HN 0.487 nan 8.210 nan 0.000 0.892 87 I N -0.216 120.247 120.570 -0.178 0.000 2.841 87 I HA 0.335 4.499 4.170 -0.009 0.000 0.298 87 I C -0.234 175.785 176.117 -0.163 0.000 1.304 87 I CA -0.639 60.507 61.300 -0.257 0.000 1.019 87 I CB 1.808 39.569 38.000 -0.398 0.000 1.282 87 I HN 0.618 nan 8.210 nan 0.000 0.432 88 R N 3.418 123.821 120.500 -0.162 0.000 2.296 88 R HA 0.411 4.745 4.340 -0.009 0.000 0.327 88 R C 0.130 176.358 176.300 -0.120 0.000 1.137 88 R CA 0.016 56.036 56.100 -0.134 0.000 1.020 88 R CB 0.159 30.388 30.300 -0.118 0.000 1.110 88 R HN 0.903 nan 8.270 nan 0.000 0.499 89 C N 1.549 120.782 119.300 -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 0.985 59.965 59.018 -0.062 0.000 0.499 89 C CB -0.280 27.434 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 5.003 4.640 -0.009 0.000 0.220 90 D C 0.662 176.977 176.300 0.026 0.000 1.150 90 D CA 0.242 54.296 54.000 0.090 0.000 0.831 90 D CB 0.050 40.999 40.800 0.248 0.000 0.981 90 D HN 0.490 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 0.992 177.102 176.117 -0.012 0.000 1.323 91 I CA 0.796 62.077 61.300 -0.032 0.000 2.062 91 I CB -0.528 37.445 38.000 -0.045 0.000 2.540 91 I HN 0.176 nan 8.210 nan 0.000 0.254 92 L N -1.319 119.892 121.223 -0.021 0.000 2.546 92 L HA 0.434 4.768 4.340 -0.009 0.000 0.182 92 L C 1.135 177.979 176.870 -0.043 0.000 1.167 92 L CA 1.436 56.259 54.840 -0.028 0.000 0.845 92 L CB -0.064 41.973 42.059 -0.036 0.000 1.134 92 L HN 0.710 nan 8.230 nan 0.000 0.500 93 E N -1.633 118.542 120.200 -0.042 0.000 2.970 93 E HA 0.169 4.514 4.350 -0.009 0.000 0.118 93 E C -2.133 174.447 176.600 -0.035 0.000 1.977 93 E CA 0.771 57.141 56.400 -0.049 0.000 1.144 93 E CB -0.754 28.900 29.700 -0.077 0.000 1.592 93 E HN 0.109 nan 8.360 nan 0.000 0.809 94 P HA 0.073 nan 4.420 nan 0.000 0.217 94 P C 1.367 178.655 177.300 -0.020 0.000 1.154 94 P CA 1.923 65.010 63.100 -0.022 0.000 0.841 94 P CB -0.080 31.608 31.700 -0.019 0.000 0.790 95 G N 0.673 109.459 108.800 -0.023 0.000 2.491 95 G HA2 -0.222 3.732 3.960 -0.009 0.000 0.218 95 G HA3 -0.222 3.732 3.960 -0.009 0.000 0.218 95 G C 0.394 175.281 174.900 -0.021 0.000 1.180 95 G CA 2.558 47.647 45.100 -0.019 0.000 0.774 95 G HN 0.595 nan 8.290 nan 0.000 0.562 96 T N -2.547 111.991 114.554 -0.026 0.000 3.386 96 T HA 0.023 4.367 4.350 -0.009 0.000 0.422 96 T C 0.050 174.732 174.700 -0.030 0.000 0.767 96 T CA 1.004 63.087 62.100 -0.028 0.000 2.225 96 T CB -2.011 66.840 68.868 -0.029 0.000 1.714 96 T HN 1.165 nan 8.240 nan 0.000 0.727 97 L N -1.130 120.075 121.223 -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 -0.618 54.203 54.840 -0.033 0.000 1.801 97 L CB -0.311 41.731 42.059 -0.028 0.000 1.764 97 L HN 0.524 nan 8.230 nan 0.000 0.566 98 Q N 2.221 122.002 119.800 -0.031 0.000 2.318 98 Q HA 0.259 4.593 4.340 -0.009 0.000 0.270 98 Q C 0.252 176.254 176.000 0.003 0.000 1.237 98 Q CA 0.314 56.100 55.803 -0.028 0.000 0.937 98 Q CB -0.038 28.682 28.738 -0.031 0.000 1.375 98 Q HN 0.561 nan 8.270 nan 0.000 0.452 99 G N 3.945 112.753 108.800 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 -0.359 174.610 174.900 0.115 0.000 1.206 99 G CA -0.078 45.063 45.100 0.069 0.000 0.865 99 G HN 0.841 nan 8.290 nan 0.000 0.515 100 Y N 1.030 121.305 120.300 -0.042 0.000 2.650 100 Y HA 0.205 4.750 4.550 -0.009 0.000 0.331 100 Y C 0.533 176.416 175.900 -0.029 0.000 1.165 100 Y CA -0.188 57.877 58.100 -0.059 0.000 1.473 100 Y CB 0.506 38.905 38.460 -0.102 0.000 1.224 100 Y HN 0.615 nan 8.280 nan 0.000 0.533 101 D N 3.480 123.916 120.400 0.061 0.000 2.870 101 D HA -0.244 4.391 4.640 -0.009 0.000 0.228 101 D C 0.047 176.364 176.300 0.028 0.000 1.147 101 D CA 1.450 55.450 54.000 -0.001 0.000 0.757 101 D CB -0.789 39.946 40.800 -0.109 0.000 1.091 101 D HN 1.002 nan 8.370 nan 0.000 0.429 102 R N -2.385 118.136 120.500 0.035 0.000 4.791 102 R HA 0.314 4.649 4.340 -0.009 0.000 0.211 102 R C -1.009 175.281 176.300 -0.016 0.000 0.887 102 R CA -0.278 55.833 56.100 0.017 0.000 0.581 102 R CB 0.361 30.682 30.300 0.036 0.000 2.042 102 R HN -0.116 nan 8.270 nan 0.000 0.353 103 D N -0.198 120.190 120.400 -0.021 0.000 2.848 103 D HA -0.038 4.597 4.640 -0.009 0.000 0.201 103 D C -2.039 174.179 176.300 -0.136 0.000 1.021 103 D CA 0.337 54.300 54.000 -0.062 0.000 0.814 103 D CB -0.585 40.175 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 -0.370 0.000 1.158 104 P CA 2.741 65.780 63.100 -0.103 0.000 0.895 104 P CB -0.042 31.717 31.700 0.099 0.000 0.792 105 R N -1.242 118.899 120.500 -0.598 0.000 2.120 105 R HA -0.041 4.293 4.340 -0.009 0.000 0.234 105 R C 2.115 178.143 176.300 -0.452 0.000 1.123 105 R CA 2.019 57.564 56.100 -0.925 0.000 0.975 105 R CB -1.320 28.448 30.300 -0.887 0.000 0.866 105 R HN -0.008 nan 8.270 nan 0.000 0.446 106 S N 0.879 116.404 115.700 -0.291 0.000 2.349 106 S HA -0.070 4.394 4.470 -0.009 0.000 0.216 106 S C 1.867 176.339 174.600 -0.213 0.000 1.033 106 S CA 1.605 59.685 58.200 -0.201 0.000 1.021 106 S CB -0.317 62.795 63.200 -0.146 0.000 0.968 106 S HN 0.346 nan 8.310 nan 0.000 0.426 107 I N 2.157 122.573 120.570 -0.256 0.000 2.147 107 I HA -0.378 3.786 4.170 -0.009 0.000 0.245 107 I C 2.521 178.483 176.117 -0.259 0.000 1.059 107 I CA 1.325 62.414 61.300 -0.353 0.000 1.320 107 I CB -0.765 36.902 38.000 -0.555 0.000 1.021 107 I HN 0.312 nan 8.210 nan 0.000 0.415 108 A N 1.431 124.129 122.820 -0.203 0.000 1.873 108 A HA -0.374 3.941 4.320 -0.009 0.000 0.219 108 A C 2.282 179.841 177.584 -0.040 0.000 1.269 108 A CA 3.068 55.057 52.037 -0.079 0.000 0.671 108 A CB -0.929 18.010 19.000 -0.101 0.000 0.842 108 A HN 0.543 nan 8.150 nan 0.000 0.460 109 K N -0.751 119.611 120.400 -0.063 0.000 1.978 109 K HA -0.177 4.137 4.320 -0.009 0.000 0.214 109 K C 2.138 178.736 176.600 -0.002 0.000 1.049 109 K CA 1.315 57.590 56.287 -0.019 0.000 0.939 109 K CB -0.461 32.014 32.500 -0.042 0.000 0.721 109 K HN 0.412 nan 8.250 nan 0.000 0.441 110 R N 1.158 121.631 120.500 -0.046 0.000 2.227 110 R HA -0.302 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 1.955 58.047 56.100 -0.014 0.000 0.930 110 R CB -1.495 28.748 30.300 -0.094 0.000 0.912 110 R HN 0.404 nan 8.270 nan 0.000 0.435 111 A N 1.114 123.914 122.820 -0.033 0.000 1.877 111 A HA -0.332 3.983 4.320 -0.009 0.000 0.218 111 A C 2.116 179.802 177.584 0.170 0.000 1.301 111 A CA 2.177 54.218 52.037 0.008 0.000 0.699 111 A CB -1.094 17.914 19.000 0.013 0.000 0.844 111 A HN 0.568 nan 8.150 nan 0.000 0.464 112 E N -0.583 119.702 120.200 0.141 0.000 2.103 112 E HA -0.366 3.978 4.350 -0.009 0.000 0.229 112 E C 1.760 178.459 176.600 0.164 0.000 1.061 112 E CA 2.147 58.643 56.400 0.159 0.000 0.916 112 E CB -0.316 29.453 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 0.122 0.000 2.178 113 D HA -0.230 4.404 4.640 -0.009 0.000 0.201 113 D C 1.973 178.347 176.300 0.122 0.000 0.980 113 D CA 1.407 55.465 54.000 0.096 0.000 0.842 113 D CB -0.695 40.139 40.800 0.056 0.000 0.948 113 D HN 0.449 nan 8.370 nan 0.000 0.472 114 Y N 1.160 121.477 120.300 0.028 0.000 2.145 114 Y HA -0.122 4.422 4.550 -0.009 0.000 0.286 114 Y C 2.281 178.212 175.900 0.052 0.000 1.145 114 Y CA 1.445 59.565 58.100 0.033 0.000 1.148 114 Y CB -0.704 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 0.966 122.459 121.223 0.448 0.000 2.010 115 L HA -0.375 3.959 4.340 -0.009 0.000 0.219 115 L C 2.429 179.322 176.870 0.037 0.000 1.077 115 L CA 2.651 57.676 54.840 0.309 0.000 0.773 115 L CB -0.570 41.653 42.059 0.273 0.000 0.892 115 L HN 0.378 nan 8.230 nan 0.000 0.436 116 R N -0.044 120.483 120.500 0.045 0.000 2.117 116 R HA -0.163 4.172 4.340 -0.009 0.000 0.243 116 R C 1.992 178.257 176.300 -0.057 0.000 1.143 116 R CA 1.421 57.524 56.100 0.005 0.000 0.968 116 R CB -0.557 29.757 30.300 0.023 0.000 0.863 116 R HN 0.536 nan 8.270 nan 0.000 0.444 117 A N 0.647 123.387 122.820 -0.133 0.000 2.252 117 A HA -0.046 4.268 4.320 -0.009 0.000 0.207 117 A C 1.953 179.406 177.584 -0.217 0.000 1.194 117 A CA 1.178 53.113 52.037 -0.169 0.000 0.809 117 A CB -0.448 18.444 19.000 -0.180 0.000 0.814 117 A HN 0.488 nan 8.150 nan 0.000 0.482 118 T N -5.079 109.345 114.554 -0.217 0.000 2.980 118 T HA 0.406 4.750 4.350 -0.009 0.000 0.239 118 T C 1.564 176.223 174.700 -0.069 0.000 1.011 118 T CA 1.494 63.496 62.100 -0.163 0.000 1.171 118 T CB -0.087 68.709 68.868 -0.120 0.000 0.873 118 T HN 1.457 nan 8.240 nan 0.000 0.431 119 G N 0.944 109.722 108.800 -0.036 0.000 2.255 119 G HA2 -0.176 3.779 3.960 -0.009 0.000 0.196 119 G HA3 -0.176 3.779 3.960 -0.009 0.000 0.196 119 G C 1.022 175.930 174.900 0.013 0.000 0.998 119 G CA 0.157 45.250 45.100 -0.012 0.000 0.656 119 G HN 0.549 nan 8.290 nan 0.000 0.490 120 I N 1.041 121.628 120.570 0.029 0.000 2.462 120 I HA 0.117 4.281 4.170 -0.009 0.000 0.259 120 I C 1.465 177.628 176.117 0.076 0.000 1.156 120 I CA 1.812 63.149 61.300 0.061 0.000 1.417 120 I CB -0.710 37.354 38.000 0.107 0.000 1.088 120 I HN 1.076 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 0.212 4.526 4.320 -0.009 0.000 0.296 121 A C -0.029 177.587 177.584 0.053 0.000 1.020 121 A CA -0.370 51.705 52.037 0.064 0.000 0.579 121 A CB 0.104 19.156 19.000 0.088 0.000 1.441 121 A HN -0.029 nan 8.150 nan 0.000 0.552 122 D N -0.709 119.717 120.400 0.044 0.000 2.379 122 D HA 0.271 4.906 4.640 -0.009 0.000 0.218 122 D C -0.025 176.301 176.300 0.042 0.000 1.006 122 D CA 1.745 55.767 54.000 0.037 0.000 0.893 122 D CB 0.886 41.700 40.800 0.023 0.000 1.019 122 D HN 0.523 nan 8.370 nan 0.000 0.503 123 T N -0.200 114.377 114.554 0.038 0.000 2.993 123 T HA 0.365 4.709 4.350 -0.009 0.000 0.312 123 T C -1.700 173.007 174.700 0.012 0.000 1.115 123 T CA -0.451 61.670 62.100 0.035 0.000 1.027 123 T CB 1.897 70.783 68.868 0.029 0.000 1.116 123 T HN -0.266 nan 8.240 nan 0.000 0.464 124 V N 6.683 126.613 119.914 0.026 0.000 2.398 124 V HA 0.628 4.742 4.120 -0.009 0.000 0.286 124 V C -0.801 175.258 176.094 -0.059 0.000 1.026 124 V CA -0.697 61.575 62.300 -0.047 0.000 0.868 124 V CB 0.951 32.797 31.823 0.039 0.000 0.982 124 V HN 0.728 nan 8.190 nan 0.000 0.443 125 L N 6.811 127.915 121.223 -0.199 0.000 2.322 125 L HA 0.598 4.933 4.340 -0.009 0.000 0.279 125 L C -0.834 175.849 176.870 -0.312 0.000 1.036 125 L CA -0.242 54.535 54.840 -0.105 0.000 0.807 125 L CB 1.595 43.628 42.059 -0.043 0.000 1.226 125 L HN 0.574 nan 8.230 nan 0.000 0.433 126 F N 0.051 119.910 119.950 -0.150 0.000 2.547 126 F HA 0.591 5.113 4.527 -0.009 0.000 0.316 126 F C 0.436 176.124 175.800 -0.186 0.000 1.121 126 F CA -0.540 57.278 58.000 -0.303 0.000 0.911 126 F CB 2.434 40.994 39.000 -0.732 0.000 1.179 126 F HN 0.421 nan 8.300 nan 0.000 0.443 127 G N 4.549 113.401 108.800 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 -3.311 171.598 174.900 0.015 0.000 1.584 127 G CA -1.453 43.697 45.100 0.083 0.000 1.070 127 G HN 0.191 nan 8.290 nan 0.000 0.535 128 P HA 0.348 nan 4.420 nan 0.000 0.281 128 P C -0.554 176.706 177.300 -0.066 0.000 1.249 128 P CA -0.420 62.710 63.100 0.049 0.000 0.810 128 P CB 1.676 33.495 31.700 0.198 0.000 1.008 129 E N 2.444 122.595 120.200 -0.081 0.000 2.489 129 E HA 0.310 4.655 4.350 -0.009 0.000 0.232 129 E C -2.494 174.038 176.600 -0.114 0.000 0.990 129 E CA -2.031 54.291 56.400 -0.129 0.000 0.768 129 E CB 1.037 30.630 29.700 -0.177 0.000 1.270 129 E HN 0.353 nan 8.360 nan 0.000 0.423 130 P HA 0.164 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 -0.323 62.745 63.100 -0.053 0.000 0.810 130 P CB 1.304 32.867 31.700 -0.229 0.000 0.947 131 E N 3.163 123.436 120.200 0.121 0.000 2.232 131 E HA 0.694 5.038 4.350 -0.009 0.000 0.265 131 E C -0.315 176.334 176.600 0.082 0.000 1.001 131 E CA -0.665 55.717 56.400 -0.030 0.000 0.870 131 E CB 1.310 30.922 29.700 -0.145 0.000 1.175 131 E HN 0.485 nan 8.360 nan 0.000 0.407 132 F N -1.749 118.104 119.950 -0.161 0.000 2.711 132 F HA 0.647 5.168 4.527 -0.010 0.000 0.313 132 F C -1.526 174.045 175.800 -0.383 0.000 1.141 132 F CA -1.386 56.369 58.000 -0.410 0.000 0.941 132 F CB 1.067 39.494 39.000 -0.956 0.000 1.349 132 F HN 0.264 nan 8.300 nan 0.000 0.464 133 F N 1.577 121.390 119.950 -0.229 0.000 2.508 133 F HA 0.683 5.205 4.527 -0.009 0.000 0.325 133 F C -0.902 174.607 175.800 -0.484 0.000 1.090 133 F CA -0.898 56.837 58.000 -0.442 0.000 0.945 133 F CB 2.057 40.703 39.000 -0.591 0.000 1.156 133 F HN 0.379 nan 8.300 nan 0.000 0.463 134 L N 5.622 126.690 121.223 -0.259 0.000 2.384 134 L HA 0.482 4.816 4.340 -0.009 0.000 0.261 134 L C -1.315 175.513 176.870 -0.070 0.000 1.024 134 L CA -0.449 54.303 54.840 -0.146 0.000 0.899 134 L CB -0.220 41.827 42.059 -0.019 0.000 1.243 134 L HN 0.319 nan 8.230 nan 0.000 0.449 135 F N -0.061 120.001 119.950 0.186 0.000 2.598 135 F HA 0.557 5.079 4.527 -0.009 0.000 0.327 135 F C 1.105 176.986 175.800 0.136 0.000 1.057 135 F CA -1.027 57.078 58.000 0.175 0.000 0.957 135 F CB 0.619 39.743 39.000 0.208 0.000 1.278 135 F HN 0.094 nan 8.300 nan 0.000 0.484 136 D N -0.457 120.165 120.400 0.371 0.000 2.110 136 D HA -0.038 4.597 4.640 -0.009 0.000 0.202 136 D C -0.259 176.158 176.300 0.195 0.000 0.975 136 D CA 1.747 55.886 54.000 0.232 0.000 0.839 136 D CB 0.021 40.934 40.800 0.188 0.000 0.996 136 D HN 0.512 nan 8.370 nan 0.000 0.464 137 D N -0.695 119.820 120.400 0.192 0.000 2.787 137 D HA 0.329 4.963 4.640 -0.009 0.000 0.246 137 D C -1.522 174.851 176.300 0.121 0.000 1.150 137 D CA -0.552 53.527 54.000 0.132 0.000 0.864 137 D CB 1.623 42.480 40.800 0.095 0.000 1.481 137 D HN -0.247 nan 8.370 nan 0.000 0.509 138 I N 3.865 124.511 120.570 0.127 0.000 2.503 138 I HA 0.382 4.547 4.170 -0.009 0.000 0.282 138 I C -1.080 175.108 176.117 0.117 0.000 1.059 138 I CA -0.414 60.971 61.300 0.142 0.000 1.081 138 I CB 0.842 38.988 38.000 0.244 0.000 1.210 138 I HN 0.454 nan 8.210 nan 0.000 0.450 139 R N 7.181 127.741 120.500 0.100 0.000 2.562 139 R HA 0.821 5.155 4.340 -0.009 0.000 0.298 139 R C -1.196 175.170 176.300 0.110 0.000 0.961 139 R CA -0.464 55.645 56.100 0.016 0.000 0.881 139 R CB 2.248 32.578 30.300 0.050 0.000 1.159 139 R HN 0.498 nan 8.270 nan 0.000 0.450 140 F N -1.485 118.400 119.950 -0.109 0.000 2.807 140 F HA 0.821 5.343 4.527 -0.008 0.000 0.316 140 F C -0.712 174.813 175.800 -0.458 0.000 1.162 140 F CA -0.859 56.860 58.000 -0.468 0.000 0.910 140 F CB 1.277 40.104 39.000 -0.289 0.000 1.314 140 F HN 0.680 nan 8.300 nan 0.000 0.454 141 G N -0.073 108.515 108.800 -0.354 0.000 2.356 141 G HA2 0.803 4.758 3.960 -0.009 0.000 0.294 141 G HA3 0.803 4.758 3.960 -0.009 0.000 0.294 141 G C -2.424 172.446 174.900 -0.050 0.000 1.423 141 G CA -0.295 44.741 45.100 -0.106 0.000 0.806 141 G HN 1.937 nan 8.290 nan 0.000 0.527 142 A N -0.687 122.156 122.820 0.039 0.000 2.589 142 A HA 1.038 5.352 4.320 -0.009 0.000 0.296 142 A C -0.373 177.245 177.584 0.058 0.000 1.062 142 A CA 0.232 52.302 52.037 0.055 0.000 0.686 142 A CB 1.504 20.525 19.000 0.035 0.000 1.282 142 A HN 2.510 nan 8.150 nan 0.000 0.404 143 S N 1.368 117.106 115.700 0.063 0.000 2.551 143 S HA 0.412 4.877 4.470 -0.009 0.000 0.325 143 S C 0.401 175.032 174.600 0.052 0.000 0.963 143 S CA 0.146 58.377 58.200 0.051 0.000 0.876 143 S CB -0.534 62.693 63.200 0.045 0.000 1.132 143 S HN 2.465 nan 8.310 nan 0.000 0.458 144 I N 1.932 122.531 120.570 0.049 0.000 4.298 144 I HA -0.443 3.721 4.170 -0.009 0.000 0.099 144 I C 2.047 178.199 176.117 0.058 0.000 0.613 144 I CA 3.033 64.363 61.300 0.050 0.000 0.931 144 I CB -1.109 36.913 38.000 0.037 0.000 0.821 144 I HN 1.166 nan 8.210 nan 0.000 0.202 145 S N 0.279 116.006 115.700 0.044 0.000 2.453 145 S HA 0.290 4.754 4.470 -0.009 0.000 0.231 145 S C 0.738 175.354 174.600 0.027 0.000 1.005 145 S CA 1.193 59.411 58.200 0.031 0.000 0.949 145 S CB -0.235 62.973 63.200 0.015 0.000 0.774 145 S HN 1.209 nan 8.310 nan 0.000 0.510 146 G N -0.829 108.002 108.800 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 1.081 nan 8.290 nan 0.000 0.484 147 S N -0.713 115.070 115.700 0.138 0.000 2.578 147 S HA 0.858 5.322 4.470 -0.009 0.000 0.272 147 S C -0.978 173.747 174.600 0.208 0.000 1.145 147 S CA -0.179 58.104 58.200 0.138 0.000 0.835 147 S CB 2.057 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 -1.563 117.520 119.070 0.022 0.000 2.866 148 H HA 0.699 5.250 4.556 -0.008 0.000 0.259 148 H C -2.280 173.082 175.328 0.056 0.000 1.442 148 H CA -0.455 55.597 56.048 0.007 0.000 1.156 148 H CB 0.536 30.299 29.762 0.001 0.000 1.785 148 H HN 1.535 nan 8.280 nan 0.000 0.456 149 V N 0.229 120.208 119.914 0.107 0.000 3.108 149 V HA 0.731 4.845 4.120 -0.009 0.000 0.287 149 V C -1.673 174.488 176.094 0.113 0.000 1.436 149 V CA 0.243 62.595 62.300 0.087 0.000 1.001 149 V CB 1.433 33.233 31.823 -0.038 0.000 1.141 149 V HN 1.552 nan 8.190 nan 0.000 0.443 150 A N 6.065 128.947 122.820 0.104 0.000 2.449 150 A HA 0.965 5.279 4.320 -0.009 0.000 0.302 150 A C -1.453 176.093 177.584 -0.063 0.000 1.048 150 A CA -0.561 51.470 52.037 -0.009 0.000 0.708 150 A CB 1.772 20.784 19.000 0.020 0.000 1.274 150 A HN 1.025 nan 8.150 nan 0.000 0.410 151 I N 1.059 121.526 120.570 -0.171 0.000 2.545 151 I HA 0.560 4.724 4.170 -0.009 0.000 0.292 151 I C -0.931 175.189 176.117 0.006 0.000 1.040 151 I CA -0.084 61.054 61.300 -0.271 0.000 1.068 151 I CB 2.449 40.103 38.000 -0.577 0.000 1.251 151 I HN 0.837 nan 8.210 nan 0.000 0.424 152 D N 4.177 124.631 120.400 0.091 0.000 2.655 152 D HA 0.496 5.130 4.640 -0.009 0.000 0.229 152 D C -2.044 174.416 176.300 0.266 0.000 1.229 152 D CA -0.278 53.941 54.000 0.365 0.000 0.807 152 D CB 2.001 42.998 40.800 0.329 0.000 1.514 152 D HN 0.524 nan 8.370 nan 0.000 0.444 153 D N 3.080 123.600 120.400 0.199 0.000 2.414 153 D HA 0.098 4.732 4.640 -0.009 0.000 0.187 153 D C -0.782 175.537 176.300 0.032 0.000 1.255 153 D CA -0.417 53.688 54.000 0.175 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 2.636 123.246 120.570 0.067 0.000 3.045 154 I HA 0.081 4.245 4.170 -0.009 0.000 0.306 154 I C 0.922 176.990 176.117 -0.081 0.000 1.232 154 I CA 0.985 62.277 61.300 -0.015 0.000 1.415 154 I CB -0.418 37.549 38.000 -0.056 0.000 1.364 154 I HN 0.632 nan 8.210 nan 0.000 0.538 155 E N 4.157 124.253 120.200 -0.173 0.000 6.028 155 E HA 0.236 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 0.030 56.327 56.400 -0.172 0.000 3.049 155 E CB -0.920 28.750 29.700 -0.050 0.000 0.782 155 E HN 1.386 nan 8.360 nan 0.000 0.263 156 G N 0.510 109.088 108.800 -0.371 0.000 2.880 156 G HA2 0.068 4.023 3.960 -0.009 0.000 0.220 156 G HA3 0.068 4.023 3.960 -0.009 0.000 0.220 156 G C 0.819 175.272 174.900 -0.746 0.000 0.486 156 G CA 0.945 45.525 45.100 -0.866 0.000 0.914 156 G HN 1.364 nan 8.290 nan 0.000 0.427 157 A N 4.894 127.565 122.820 -0.248 0.000 1.870 157 A HA -0.154 4.160 4.320 -0.009 0.000 0.219 157 A C 2.263 179.824 177.584 -0.038 0.000 1.286 157 A CA 3.551 55.559 52.037 -0.050 0.000 0.682 157 A CB -1.431 17.643 19.000 0.123 0.000 0.844 157 A HN 2.341 nan 8.150 nan 0.000 0.460 158 W N -0.086 121.240 121.300 0.044 0.000 2.122 158 W HA -0.389 4.263 4.660 -0.012 0.000 0.345 158 W C 1.165 177.716 176.519 0.054 0.000 1.467 158 W CA 1.976 59.344 57.345 0.038 0.000 1.565 158 W CB -1.555 27.921 29.460 0.027 0.000 1.044 158 W HN 0.395 nan 8.180 nan 0.000 0.484 159 N N 0.916 119.550 118.700 -0.109 0.000 2.519 159 N HA -0.145 4.589 4.740 -0.009 0.000 0.186 159 N C 1.999 177.566 175.510 0.095 0.000 1.062 159 N CA 1.929 54.981 53.050 0.003 0.000 0.910 159 N CB -0.351 38.094 38.487 -0.069 0.000 0.958 159 N HN 0.542 nan 8.380 nan 0.000 0.445 160 S N 0.100 115.829 115.700 0.048 0.000 2.363 160 S HA -0.264 4.201 4.470 -0.009 0.000 0.218 160 S C 2.155 176.803 174.600 0.079 0.000 1.035 160 S CA 1.561 59.786 58.200 0.041 0.000 1.043 160 S CB -1.209 62.001 63.200 0.017 0.000 0.986 160 S HN 0.428 nan 8.310 nan 0.000 0.423 161 S N 2.175 117.920 115.700 0.074 0.000 2.399 161 S HA -0.165 4.299 4.470 -0.009 0.000 0.235 161 S C 0.990 175.637 174.600 0.079 0.000 1.063 161 S CA 1.517 59.758 58.200 0.067 0.000 1.070 161 S CB -2.200 61.040 63.200 0.068 0.000 0.904 161 S HN 0.671 nan 8.310 nan 0.000 0.456 162 T N 2.975 117.592 114.554 0.105 0.000 2.905 162 T HA 0.213 4.557 4.350 -0.009 0.000 0.299 162 T C -0.072 174.696 174.700 0.113 0.000 1.024 162 T CA 0.042 62.177 62.100 0.058 0.000 1.151 162 T CB 0.353 69.221 68.868 0.000 0.000 0.987 162 T HN 0.507 nan 8.240 nan 0.000 0.535 163 K N 1.729 122.118 120.400 -0.019 0.000 2.174 163 K HA 0.318 4.632 4.320 -0.009 0.000 0.275 163 K C -0.603 175.973 176.600 -0.040 0.000 1.015 163 K CA -0.076 56.230 56.287 0.031 0.000 0.933 163 K CB 0.434 32.918 32.500 -0.027 0.000 1.025 163 K HN 0.585 nan 8.250 nan 0.000 0.463 164 Y N 1.533 121.831 120.300 -0.004 0.000 2.886 164 Y HA 0.110 4.657 4.550 -0.006 0.000 0.244 164 Y C 0.855 176.754 175.900 -0.002 0.000 1.017 164 Y CA 0.883 58.982 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 -2.530 117.766 120.200 0.159 0.000 3.112 165 E HA -0.109 4.236 4.350 -0.009 0.000 0.142 165 E C 1.646 178.287 176.600 0.068 0.000 0.663 165 E CA 1.088 57.538 56.400 0.083 0.000 2.917 165 E CB -1.745 27.991 29.700 0.060 0.000 1.914 165 E HN 0.282 nan 8.360 nan 0.000 0.778 166 G N 1.893 110.737 108.800 0.072 0.000 2.498 166 G HA2 0.345 4.299 3.960 -0.009 0.000 0.219 166 G HA3 0.345 4.299 3.960 -0.009 0.000 0.219 166 G C 1.192 176.106 174.900 0.023 0.000 1.119 166 G CA 1.493 46.613 45.100 0.034 0.000 0.766 166 G HN 1.309 nan 8.290 nan 0.000 0.552 167 G N -0.235 108.601 108.800 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 0.645 175.539 174.900 -0.010 0.000 1.551 167 G CA 0.287 45.432 45.100 0.076 0.000 1.126 167 G HN 0.403 nan 8.290 nan 0.000 0.603 168 N N 1.209 119.914 118.700 0.009 0.000 1.524 168 N HA -0.416 4.318 4.740 -0.009 0.000 0.117 168 N C 1.665 177.054 175.510 -0.202 0.000 0.436 168 N CA 3.254 56.244 53.050 -0.099 0.000 0.787 168 N CB -0.254 38.230 38.487 -0.005 0.000 0.665 168 N HN 1.169 nan 8.380 nan 0.000 1.384 169 K N -3.578 116.732 120.400 -0.150 0.000 3.547 169 K HA -0.189 4.126 4.320 -0.009 0.000 0.309 169 K C 0.946 177.369 176.600 -0.294 0.000 1.324 169 K CA 1.324 57.508 56.287 -0.171 0.000 0.988 169 K CB -2.349 30.076 32.500 -0.124 0.000 1.261 169 K HN 0.648 nan 8.250 nan 0.000 0.444 170 G N 2.077 110.707 108.800 -0.282 0.000 2.400 170 G HA2 -0.337 3.618 3.960 -0.009 0.000 0.332 170 G HA3 -0.337 3.618 3.960 -0.009 0.000 0.332 170 G C 0.261 174.967 174.900 -0.324 0.000 0.964 170 G CA 1.510 46.436 45.100 -0.290 0.000 0.703 170 G HN 0.683 nan 8.290 nan 0.000 0.528 171 H N 0.567 119.595 119.070 -0.070 0.000 2.723 171 H HA 0.470 5.021 4.556 -0.009 0.000 0.294 171 H C 1.011 176.295 175.328 -0.074 0.000 1.079 171 H CA 0.404 56.416 56.048 -0.061 0.000 1.411 171 H CB 0.628 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 2.932 123.441 120.500 0.015 0.000 2.712 172 R HA 0.336 4.671 4.340 -0.009 0.000 0.272 172 R C -3.633 172.638 176.300 -0.048 0.000 1.032 172 R CA -1.758 54.320 56.100 -0.037 0.000 0.874 172 R CB 0.770 31.024 30.300 -0.077 0.000 1.256 172 R HN 0.292 nan 8.270 nan 0.000 0.468 173 P HA 0.290 nan 4.420 nan 0.000 0.297 173 P C -0.181 177.092 177.300 -0.045 0.000 1.342 173 P CA -0.210 62.844 63.100 -0.077 0.000 0.801 173 P CB 1.421 33.030 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 4.382 3.960 -0.009 0.000 0.298 174 G HA3 0.427 4.382 3.960 -0.009 0.000 0.298 174 G C 0.180 175.094 174.900 0.024 0.000 1.087 174 G CA -0.330 44.775 45.100 0.007 0.000 1.035 174 G HN 0.503 nan 8.290 nan 0.000 0.420 175 V N 0.543 120.496 119.914 0.065 0.000 3.789 175 V HA -0.310 3.804 4.120 -0.009 0.000 0.471 175 V C 1.019 177.129 176.094 0.028 0.000 1.698 175 V CA 0.735 63.080 62.300 0.076 0.000 2.193 175 V CB -0.730 31.131 31.823 0.064 0.000 2.150 175 V HN 1.172 nan 8.190 nan 0.000 0.522 176 K N 1.159 121.569 120.400 0.017 0.000 2.141 176 K HA 0.167 4.481 4.320 -0.009 0.000 0.218 176 K C 0.773 177.330 176.600 -0.071 0.000 1.124 176 K CA 0.986 57.249 56.287 -0.040 0.000 1.450 176 K CB -1.549 30.930 32.500 -0.036 0.000 0.906 176 K HN 1.608 nan 8.250 nan 0.000 0.364 177 G N 0.929 109.677 108.800 -0.086 0.000 5.068 177 G HA2 0.153 4.108 3.960 -0.009 0.000 0.218 177 G HA3 0.153 4.108 3.960 -0.009 0.000 0.218 177 G C 0.055 174.894 174.900 -0.101 0.000 0.891 177 G CA -0.310 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 0.486 109.205 108.800 -0.136 0.000 2.663 178 G HA2 0.436 4.391 3.960 -0.009 0.000 0.320 178 G HA3 0.436 4.391 3.960 -0.009 0.000 0.320 178 G C -0.857 174.031 174.900 -0.020 0.000 0.937 178 G CA -0.340 44.645 45.100 -0.191 0.000 1.332 178 G HN 0.134 nan 8.290 nan 0.000 0.461 179 Y N 3.241 123.323 120.300 -0.364 0.000 2.470 179 Y HA 0.264 4.808 4.550 -0.009 0.000 0.352 179 Y C 0.376 175.997 175.900 -0.465 0.000 0.967 179 Y CA -2.465 55.279 58.100 -0.594 0.000 1.121 179 Y CB -0.538 37.583 38.460 -0.565 0.000 1.149 179 Y HN 0.603 nan 8.280 nan 0.000 0.641 180 F N -1.158 118.833 119.950 0.068 0.000 3.048 180 F HA -0.257 4.265 4.527 -0.009 0.000 0.287 180 F C -1.990 173.785 175.800 -0.042 0.000 0.796 180 F CA -0.668 57.310 58.000 -0.037 0.000 1.111 180 F CB -2.400 36.471 39.000 -0.216 0.000 1.320 180 F HN 0.193 nan 8.300 nan 0.000 0.430 181 P HA 0.345 nan 4.420 nan 0.000 0.271 181 P C 0.185 177.497 177.300 0.021 0.000 1.216 181 P CA -0.094 63.022 63.100 0.026 0.000 0.771 181 P CB 1.178 32.867 31.700 -0.018 0.000 0.864 182 V N 2.716 122.641 119.914 0.018 0.000 2.763 182 V HA 0.066 4.180 4.120 -0.009 0.000 0.306 182 V C -1.482 174.604 176.094 -0.013 0.000 1.059 182 V CA -0.782 61.525 62.300 0.011 0.000 1.138 182 V CB -0.679 31.145 31.823 0.002 0.000 0.940 182 V HN 0.469 nan 8.190 nan 0.000 0.489 183 P HA -0.316 nan 4.420 nan 0.000 0.236 183 P C -1.286 175.998 177.300 -0.026 0.000 0.763 183 P CA 3.451 66.549 63.100 -0.003 0.000 1.069 183 P CB -1.800 29.908 31.700 0.012 0.000 0.743 184 P HA -0.226 nan 4.420 nan 0.000 0.233 184 P C 1.390 178.686 177.300 -0.007 0.000 1.141 184 P CA 2.312 65.369 63.100 -0.073 0.000 0.951 184 P CB -0.912 30.646 31.700 -0.236 0.000 0.778 185 V N -0.693 119.210 119.914 -0.019 0.000 2.809 185 V HA -0.060 4.055 4.120 -0.009 0.000 0.256 185 V C 1.352 177.420 176.094 -0.043 0.000 1.080 185 V CA 1.260 63.552 62.300 -0.012 0.000 1.102 185 V CB -1.073 30.726 31.823 -0.040 0.000 0.705 185 V HN 0.128 nan 8.190 nan 0.000 0.475 186 D N 0.556 120.945 120.400 -0.019 0.000 2.485 186 D HA 0.166 4.800 4.640 -0.009 0.000 0.221 186 D C 1.555 177.893 176.300 0.064 0.000 1.112 186 D CA 0.704 54.716 54.000 0.019 0.000 0.911 186 D CB 1.213 42.045 40.800 0.054 0.000 1.019 186 D HN 0.331 nan 8.370 nan 0.000 0.516 187 S N 3.028 118.774 115.700 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 1.207 59.451 58.200 0.074 0.000 1.144 187 S CB -0.502 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 -1.683 121.187 122.820 0.084 0.000 2.447 188 A HA 0.370 4.684 4.320 -0.009 0.000 0.348 188 A C 0.218 177.823 177.584 0.035 0.000 0.760 188 A CA 0.089 52.169 52.037 0.073 0.000 0.569 188 A CB -0.568 18.485 19.000 0.088 0.000 1.592 188 A HN 0.186 nan 8.150 nan 0.000 0.368 189 Q N -0.128 119.690 119.800 0.031 0.000 1.879 189 Q HA -0.116 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 1.912 57.710 55.803 -0.007 0.000 0.856 189 Q CB -0.208 28.586 28.738 0.093 0.000 0.907 189 Q HN 0.918 nan 8.270 nan 0.000 0.436 190 D N 0.836 121.280 120.400 0.075 0.000 3.111 190 D HA -0.282 4.353 4.640 -0.009 0.000 0.190 190 D C 1.648 177.962 176.300 0.024 0.000 1.141 190 D CA 2.264 56.342 54.000 0.131 0.000 0.888 190 D CB -0.738 40.188 40.800 0.210 0.000 0.905 190 D HN 0.301 nan 8.370 nan 0.000 0.497 191 I N 0.345 120.874 120.570 -0.067 0.000 2.163 191 I HA -0.234 3.930 4.170 -0.009 0.000 0.243 191 I C 2.380 178.271 176.117 -0.378 0.000 1.085 191 I CA 1.437 62.457 61.300 -0.466 0.000 1.347 191 I CB -0.565 37.205 38.000 -0.383 0.000 1.044 191 I HN 0.008 nan 8.210 nan 0.000 0.408 192 R N 0.759 121.076 120.500 -0.305 0.000 2.078 192 R HA -0.056 4.278 4.340 -0.009 0.000 0.224 192 R C 2.424 178.586 176.300 -0.230 0.000 1.149 192 R CA 1.654 57.516 56.100 -0.397 0.000 0.916 192 R CB -1.096 28.679 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 -0.120 0.000 2.426 193 S HA -0.331 4.134 4.470 -0.009 0.000 0.259 193 S C 1.887 176.519 174.600 0.054 0.000 1.096 193 S CA 2.205 60.517 58.200 0.186 0.000 1.219 193 S CB -0.537 62.778 63.200 0.190 0.000 1.124 193 S HN 0.434 nan 8.310 nan 0.000 0.436 194 E N 0.988 121.172 120.200 -0.026 0.000 2.065 194 E HA -0.203 4.142 4.350 -0.009 0.000 0.201 194 E C 2.064 178.600 176.600 -0.106 0.000 1.016 194 E CA 1.782 58.144 56.400 -0.063 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 -0.326 119.165 119.600 -0.181 0.000 2.195 195 M HA -0.235 4.239 4.480 -0.009 0.000 0.260 195 M C 2.428 178.671 176.300 -0.095 0.000 1.066 195 M CA 1.367 56.556 55.300 -0.184 0.000 1.089 195 M CB -0.472 31.982 32.600 -0.243 0.000 1.377 195 M HN 0.344 nan 8.290 nan 0.000 0.411 196 C N 0.518 119.806 119.300 -0.020 0.000 2.496 196 C HA -0.120 4.335 4.460 -0.009 0.000 0.281 196 C C 2.638 177.637 174.990 0.015 0.000 1.250 196 C CA 0.479 59.516 59.018 0.032 0.000 1.717 196 C CB -1.227 26.576 27.740 0.105 0.000 2.082 196 C HN 0.533 nan 8.230 nan 0.000 0.472 197 L N 1.128 122.363 121.223 0.020 0.000 2.026 197 L HA -0.282 4.052 4.340 -0.009 0.000 0.231 197 L C 2.539 179.413 176.870 0.006 0.000 1.095 197 L CA 1.964 56.814 54.840 0.017 0.000 0.810 197 L CB -1.352 40.721 42.059 0.024 0.000 0.909 197 L HN 0.267 nan 8.230 nan 0.000 0.444 198 V N -1.024 118.884 119.914 -0.010 0.000 2.407 198 V HA -0.331 3.783 4.120 -0.009 0.000 0.248 198 V C 2.469 178.559 176.094 -0.006 0.000 1.055 198 V CA 2.054 64.348 62.300 -0.010 0.000 1.049 198 V CB -0.530 31.277 31.823 -0.028 0.000 0.662 198 V HN 0.390 nan 8.190 nan 0.000 0.455 199 M N -0.324 119.264 119.600 -0.021 0.000 2.073 199 M HA -0.252 4.223 4.480 -0.009 0.000 0.258 199 M C 2.372 178.682 176.300 0.017 0.000 1.070 199 M CA 2.190 57.485 55.300 -0.008 0.000 1.103 199 M CB -0.476 32.113 32.600 -0.018 0.000 1.321 199 M HN 0.412 nan 8.290 nan 0.000 0.405 200 E N -0.349 119.862 120.200 0.019 0.000 2.031 200 E HA -0.298 4.047 4.350 -0.009 0.000 0.193 200 E C 1.913 178.523 176.600 0.017 0.000 0.994 200 E CA 1.584 57.996 56.400 0.020 0.000 0.800 200 E CB -0.403 29.310 29.700 0.020 0.000 0.752 200 E HN 0.563 nan 8.360 nan 0.000 0.447 201 Q N 0.867 120.675 119.800 0.014 0.000 2.082 201 Q HA -0.272 4.062 4.340 -0.009 0.000 0.211 201 Q C 2.165 178.172 176.000 0.011 0.000 1.002 201 Q CA 2.209 58.020 55.803 0.012 0.000 0.868 201 Q CB -0.208 28.536 28.738 0.010 0.000 0.931 201 Q HN 0.194 nan 8.270 nan 0.000 0.414 202 M N -1.385 118.225 119.600 0.017 0.000 2.358 202 M HA -0.011 4.464 4.480 -0.009 0.000 0.264 202 M C 0.889 177.201 176.300 0.020 0.000 1.064 202 M CA 1.754 57.067 55.300 0.022 0.000 1.093 202 M CB 0.346 32.970 32.600 0.040 0.000 1.401 202 M HN 0.545 nan 8.290 nan 0.000 0.440 203 G N -0.697 108.114 108.800 0.019 0.000 2.183 203 G HA2 -0.131 3.823 3.960 -0.009 0.000 0.168 203 G HA3 -0.131 3.823 3.960 -0.009 0.000 0.168 203 G C -0.230 174.678 174.900 0.013 0.000 1.008 203 G CA -0.005 45.105 45.100 0.015 0.000 0.677 203 G HN 0.423 nan 8.290 nan 0.000 0.498 204 L N -0.253 120.984 121.223 0.023 0.000 2.448 204 L HA 0.892 5.226 4.340 -0.009 0.000 0.258 204 L C 0.578 177.460 176.870 0.019 0.000 1.104 204 L CA -1.513 53.342 54.840 0.025 0.000 0.800 204 L CB 1.051 43.146 42.059 0.059 0.000 1.241 204 L HN -0.112 nan 8.230 nan 0.000 0.472 205 V N 1.187 121.108 119.914 0.012 0.000 2.409 205 V HA 0.387 4.502 4.120 -0.009 0.000 0.291 205 V C -0.108 176.012 176.094 0.045 0.000 1.020 205 V CA -0.634 61.674 62.300 0.014 0.000 0.848 205 V CB 1.851 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 4.878 124.823 119.914 0.052 0.000 2.607 206 V HA 0.338 4.453 4.120 -0.009 0.000 0.289 206 V C 0.852 176.982 176.094 0.060 0.000 1.053 206 V CA -0.107 62.237 62.300 0.074 0.000 0.996 206 V CB 1.597 33.463 31.823 0.073 0.000 0.995 206 V HN 0.981 nan 8.190 nan 0.000 0.476 207 E N 2.378 122.624 120.200 0.075 0.000 2.514 207 E HA 0.556 4.901 4.350 -0.009 0.000 0.215 207 E C 0.112 176.734 176.600 0.037 0.000 0.946 207 E CA 0.564 56.999 56.400 0.058 0.000 1.038 207 E CB 1.390 31.136 29.700 0.077 0.000 1.069 207 E HN 0.819 nan 8.360 nan 0.000 0.503 208 A N 1.276 124.126 122.820 0.050 0.000 2.624 208 A HA 0.314 4.629 4.320 -0.009 0.000 0.303 208 A C -1.688 175.982 177.584 0.143 0.000 0.885 208 A CA -0.918 51.130 52.037 0.018 0.000 0.639 208 A CB 0.034 19.042 19.000 0.012 0.000 1.263 208 A HN 0.303 nan 8.150 nan 0.000 0.396 209 H N 0.050 119.191 119.070 0.119 0.000 2.928 209 H HA 1.010 5.561 4.556 -0.009 0.000 0.371 209 H C -0.617 174.807 175.328 0.161 0.000 1.186 209 H CA -0.135 55.963 56.048 0.082 0.000 1.134 209 H CB 1.130 30.914 29.762 0.036 0.000 1.824 209 H HN 2.040 nan 8.280 nan 0.000 0.554 210 H N -2.158 117.125 119.070 0.356 0.000 2.864 210 H HA 0.246 4.797 4.556 -0.009 0.000 0.265 210 H C -1.650 173.776 175.328 0.164 0.000 1.452 210 H CA -0.996 55.241 56.048 0.316 0.000 1.153 210 H CB 0.414 30.348 29.762 0.287 0.000 1.792 210 H HN 0.868 nan 8.280 nan 0.000 0.472 211 H N 1.212 120.455 119.070 0.289 0.000 2.646 211 H HA 0.228 4.778 4.556 -0.010 0.000 0.325 211 H C -0.060 175.437 175.328 0.282 0.000 1.075 211 H CA 0.037 56.152 56.048 0.111 0.000 1.421 211 H CB 1.075 30.918 29.762 0.135 0.000 1.461 211 H HN 0.624 nan 8.280 nan 0.000 0.525 212 E N 2.700 122.884 120.200 -0.026 0.000 4.367 212 E HA 0.074 4.418 4.350 -0.009 0.000 0.345 212 E C 0.271 176.841 176.600 -0.050 0.000 1.312 212 E CA -0.319 56.126 56.400 0.075 0.000 2.005 212 E CB 0.611 30.212 29.700 -0.166 0.000 1.642 212 E HN 0.460 nan 8.360 nan 0.000 0.783 213 V N -0.100 119.603 119.914 -0.351 0.000 3.023 213 V HA 0.497 4.611 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 -0.303 31.117 31.823 -0.672 0.000 1.388 213 V HN 0.438 nan 8.190 nan 0.000 0.551 214 A N -0.155 122.627 122.820 -0.064 0.000 2.357 214 A HA 0.598 4.912 4.320 -0.009 0.000 0.295 214 A C 1.204 178.888 177.584 0.167 0.000 1.121 214 A CA 0.298 52.368 52.037 0.056 0.000 0.742 214 A CB 1.046 20.105 19.000 0.098 0.000 1.181 214 A HN 0.501 nan 8.150 nan 0.000 0.454 215 T N 0.843 115.489 114.554 0.153 0.000 2.850 215 T HA -0.355 3.989 4.350 -0.009 0.000 0.232 215 T C 1.086 175.863 174.700 0.128 0.000 1.186 215 T CA 2.502 64.683 62.100 0.135 0.000 1.104 215 T CB -0.640 68.377 68.868 0.248 0.000 0.792 215 T HN 1.993 nan 8.240 nan 0.000 0.505 216 A N 1.141 124.153 122.820 0.320 0.000 2.938 216 A HA 0.661 4.975 4.320 -0.009 0.000 0.344 216 A C 1.141 178.993 177.584 0.448 0.000 1.142 216 A CA 0.202 52.431 52.037 0.321 0.000 0.841 216 A CB -0.184 18.982 19.000 0.276 0.000 1.083 216 A HN 1.774 nan 8.150 nan 0.000 0.479 217 G N 0.535 109.448 108.800 0.188 0.000 2.248 217 G HA2 -0.202 3.752 3.960 -0.009 0.000 0.263 217 G HA3 -0.202 3.752 3.960 -0.009 0.000 0.263 217 G C -0.010 174.601 174.900 -0.482 0.000 1.082 217 G CA 0.071 45.144 45.100 -0.045 0.000 0.863 217 G HN 0.744 nan 8.290 nan 0.000 0.495 218 Q N -0.095 119.220 119.800 -0.808 0.000 2.307 218 Q HA 0.346 4.680 4.340 -0.009 0.000 0.259 218 Q C 0.117 175.483 176.000 -1.057 0.000 0.998 218 Q CA 0.172 55.265 55.803 -1.183 0.000 0.923 218 Q CB 0.344 28.429 28.738 -1.088 0.000 1.196 218 Q HN 0.624 nan 8.270 nan 0.000 0.416 219 N N 2.317 120.345 118.700 -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 -1.144 0.000 0.792 219 N CB 2.078 40.020 38.487 -0.909 0.000 1.425 219 N HN 0.422 nan 8.380 nan 0.000 0.478 220 E N 1.416 121.095 120.200 -0.868 0.000 2.292 220 E HA 0.526 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 -0.740 55.327 56.400 -0.555 0.000 0.754 220 E CB 1.572 30.973 29.700 -0.499 0.000 1.201 220 E HN 0.221 nan 8.360 nan 0.000 0.425 221 V N 2.417 122.408 119.914 0.129 0.000 2.531 221 V HA 0.718 4.833 4.120 -0.009 0.000 0.301 221 V C -0.265 176.030 176.094 0.334 0.000 1.034 221 V CA -0.763 61.706 62.300 0.281 0.000 0.865 221 V CB 1.312 33.335 31.823 0.334 0.000 0.995 221 V HN 0.779 nan 8.190 nan 0.000 0.424 222 A N 3.215 126.170 122.820 0.225 0.000 2.312 222 A HA 0.915 5.230 4.320 -0.009 0.000 0.328 222 A C -0.045 177.634 177.584 0.158 0.000 1.158 222 A CA -0.472 51.661 52.037 0.159 0.000 0.821 222 A CB 1.271 20.345 19.000 0.122 0.000 1.170 222 A HN 0.752 nan 8.150 nan 0.000 0.490 223 T N 1.656 116.278 114.554 0.112 0.000 2.928 223 T HA 0.349 4.694 4.350 -0.009 0.000 0.296 223 T C -0.131 174.616 174.700 0.078 0.000 1.000 223 T CA -0.505 61.656 62.100 0.102 0.000 0.989 223 T CB 1.029 69.975 68.868 0.131 0.000 1.005 223 T HN 0.695 nan 8.240 nan 0.000 0.442 224 R N 2.362 122.905 120.500 0.072 0.000 2.504 224 R HA 0.149 4.484 4.340 -0.009 0.000 0.291 224 R C 0.588 176.845 176.300 -0.072 0.000 0.974 224 R CA -0.184 55.965 56.100 0.081 0.000 1.077 224 R CB -0.094 30.191 30.300 -0.024 0.000 0.926 224 R HN 0.634 nan 8.270 nan 0.000 0.407 225 F N 1.997 121.944 119.950 -0.005 0.000 2.670 225 F HA -0.137 4.385 4.527 -0.009 0.000 0.325 225 F C 0.240 176.030 175.800 -0.018 0.000 1.125 225 F CA -0.063 57.925 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 -2.110 116.569 118.700 -0.036 0.000 3.701 226 N HA 0.483 5.218 4.740 -0.009 0.000 0.328 226 N C -1.605 173.924 175.510 0.031 0.000 1.359 226 N CA -0.012 52.977 53.050 -0.101 0.000 0.622 226 N CB 1.182 39.602 38.487 -0.112 0.000 3.393 226 N HN 0.944 nan 8.380 nan 0.000 0.505 227 T N -0.785 113.786 114.554 0.030 0.000 2.876 227 T HA 0.378 4.723 4.350 -0.009 0.000 0.289 227 T C 1.213 175.982 174.700 0.115 0.000 1.014 227 T CA -0.603 61.545 62.100 0.080 0.000 0.986 227 T CB 1.450 70.352 68.868 0.056 0.000 1.021 227 T HN 0.603 nan 8.240 nan 0.000 0.458 228 M N 1.775 121.497 119.600 0.204 0.000 2.255 228 M HA -0.128 4.346 4.480 -0.009 0.000 0.260 228 M C 2.029 178.425 176.300 0.159 0.000 1.069 228 M CA 2.474 57.869 55.300 0.158 0.000 1.089 228 M CB -2.314 30.395 32.600 0.182 0.000 1.269 228 M HN 0.603 nan 8.290 nan 0.000 0.434 229 T N 0.078 114.730 114.554 0.163 0.000 2.649 229 T HA -0.223 4.121 4.350 -0.009 0.000 0.268 229 T C 1.808 176.615 174.700 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 0.409 nan 8.240 nan 0.000 0.445 230 K N 0.894 121.360 120.400 0.109 0.000 1.973 230 K HA -0.048 4.267 4.320 -0.009 0.000 0.210 230 K C 2.381 179.035 176.600 0.090 0.000 1.045 230 K CA 1.425 57.762 56.287 0.083 0.000 0.937 230 K CB -0.176 32.344 32.500 0.033 0.000 0.721 230 K HN 0.139 nan 8.250 nan 0.000 0.438 231 K N 0.429 120.862 120.400 0.055 0.000 2.020 231 K HA -0.198 4.116 4.320 -0.009 0.000 0.212 231 K C 1.822 178.492 176.600 0.116 0.000 1.050 231 K CA 1.832 58.139 56.287 0.034 0.000 0.929 231 K CB -0.606 31.867 32.500 -0.044 0.000 0.714 231 K HN 0.245 nan 8.250 nan 0.000 0.443 232 A N 1.926 124.880 122.820 0.223 0.000 1.881 232 A HA -0.315 3.999 4.320 -0.009 0.000 0.219 232 A C 2.023 179.571 177.584 -0.059 0.000 1.215 232 A CA 2.576 54.768 52.037 0.257 0.000 0.648 232 A CB -1.359 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 -0.468 120.007 120.400 0.124 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 1.408 55.480 54.000 0.121 0.000 0.867 233 D CB -0.485 40.529 40.800 0.356 0.000 0.929 233 D HN 0.694 nan 8.370 nan 0.000 0.492 234 E N 0.235 120.466 120.200 0.052 0.000 2.106 234 E HA -0.095 4.249 4.350 -0.009 0.000 0.192 234 E C 2.364 178.993 176.600 0.048 0.000 0.984 234 E CA 0.283 56.713 56.400 0.050 0.000 0.806 234 E CB 0.123 29.850 29.700 0.045 0.000 0.750 234 E HN 0.355 nan 8.360 nan 0.000 0.458 235 I N 1.563 122.131 120.570 -0.004 0.000 2.208 235 I HA -0.249 3.915 4.170 -0.009 0.000 0.245 235 I C 2.334 178.409 176.117 -0.069 0.000 1.097 235 I CA 1.274 62.533 61.300 -0.067 0.000 1.363 235 I CB -0.994 36.914 38.000 -0.153 0.000 1.051 235 I HN 0.104 nan 8.210 nan 0.000 0.413 236 Q N 0.279 120.019 119.800 -0.099 0.000 2.152 236 Q HA -0.163 4.171 4.340 -0.009 0.000 0.206 236 Q C 2.128 178.135 176.000 0.013 0.000 0.985 236 Q CA 1.401 57.163 55.803 -0.069 0.000 0.863 236 Q CB -0.269 28.435 28.738 -0.058 0.000 0.904 236 Q HN 0.420 nan 8.270 nan 0.000 0.422 237 I N -1.152 119.445 120.570 0.045 0.000 2.296 237 I HA -0.198 3.966 4.170 -0.009 0.000 0.242 237 I C 2.081 178.259 176.117 0.101 0.000 1.087 237 I CA 0.689 62.040 61.300 0.084 0.000 1.393 237 I CB -1.638 36.403 38.000 0.068 0.000 1.093 237 I HN 0.176 nan 8.210 nan 0.000 0.421 238 Y N 2.626 122.906 120.300 -0.034 0.000 2.133 238 Y HA -0.350 4.195 4.550 -0.009 0.000 0.279 238 Y C 2.545 178.376 175.900 -0.116 0.000 1.209 238 Y CA 2.107 60.175 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 0.083 nan 8.280 nan 0.000 0.512 239 K N -1.059 119.353 120.400 0.020 0.000 1.973 239 K HA -0.241 4.073 4.320 -0.009 0.000 0.210 239 K C 2.026 178.553 176.600 -0.122 0.000 1.045 239 K CA 1.709 57.853 56.287 -0.239 0.000 0.937 239 K CB -1.172 31.088 32.500 -0.401 0.000 0.721 239 K HN 0.465 nan 8.250 nan 0.000 0.438 240 Y N 2.040 122.285 120.300 -0.091 0.000 2.132 240 Y HA -0.320 4.225 4.550 -0.009 0.000 0.280 240 Y C 2.088 177.965 175.900 -0.038 0.000 1.193 240 Y CA 1.402 59.502 58.100 -0.000 0.000 1.157 240 Y CB -0.410 38.059 38.460 0.015 0.000 0.966 240 Y HN -0.182 nan 8.280 nan 0.000 0.511 241 V N -1.022 118.874 119.914 -0.031 0.000 2.307 241 V HA -0.283 3.831 4.120 -0.009 0.000 0.245 241 V C 2.303 178.228 176.094 -0.282 0.000 1.045 241 V CA 1.604 63.806 62.300 -0.163 0.000 1.024 241 V CB -0.534 31.229 31.823 -0.099 0.000 0.651 241 V HN 0.386 nan 8.190 nan 0.000 0.449 242 V N -0.410 119.283 119.914 -0.368 0.000 2.220 242 V HA -0.362 3.753 4.120 -0.009 0.000 0.246 242 V C 2.177 178.070 176.094 -0.335 0.000 1.049 242 V CA 2.650 64.637 62.300 -0.523 0.000 1.003 242 V CB -1.021 30.337 31.823 -0.775 0.000 0.634 242 V HN 0.656 nan 8.190 nan 0.000 0.444 243 H N -0.234 118.717 119.070 -0.198 0.000 2.330 243 H HA -0.273 4.278 4.556 -0.009 0.000 0.290 243 H C 2.374 177.611 175.328 -0.152 0.000 1.111 243 H CA 2.332 58.303 56.048 -0.129 0.000 1.226 243 H CB -0.040 29.685 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 -0.107 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 1.032 53.982 53.050 -0.166 0.000 0.848 244 N CB 0.125 38.359 38.487 -0.423 0.000 1.005 244 N HN -0.015 nan 8.380 nan 0.000 0.427 245 V N 1.287 121.120 119.914 -0.135 0.000 2.295 245 V HA -0.227 3.887 4.120 -0.009 0.000 0.246 245 V C 2.296 178.337 176.094 -0.089 0.000 1.049 245 V CA 1.906 64.130 62.300 -0.126 0.000 1.024 245 V CB -1.062 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 -0.105 122.621 122.820 -0.157 0.000 1.903 246 A HA -0.362 3.952 4.320 -0.009 0.000 0.219 246 A C 2.289 179.917 177.584 0.074 0.000 1.191 246 A CA 2.536 54.519 52.037 -0.091 0.000 0.638 246 A CB -0.936 17.985 19.000 -0.131 0.000 0.823 246 A HN 0.766 nan 8.150 nan 0.000 0.451 247 H N -0.211 118.854 119.070 -0.008 0.000 2.436 247 H HA -0.009 4.541 4.556 -0.009 0.000 0.294 247 H C 2.093 177.465 175.328 0.073 0.000 1.048 247 H CA 1.528 57.596 56.048 0.033 0.000 1.353 247 H CB -0.299 29.467 29.762 0.005 0.000 1.414 247 H HN 0.560 nan 8.280 nan 0.000 0.536 248 R N -0.361 120.290 120.500 0.251 0.000 2.189 248 R HA -0.078 4.256 4.340 -0.009 0.000 0.223 248 R C 1.702 178.149 176.300 0.245 0.000 1.092 248 R CA 0.812 57.045 56.100 0.222 0.000 0.989 248 R CB -0.413 30.022 30.300 0.225 0.000 0.876 248 R HN 0.287 nan 8.270 nan 0.000 0.457 249 F N -0.894 119.031 119.950 -0.043 0.000 2.234 249 F HA 0.101 4.622 4.527 -0.009 0.000 0.296 249 F C 1.729 177.494 175.800 -0.058 0.000 1.089 249 F CA 0.915 58.890 58.000 -0.042 0.000 1.343 249 F CB 0.581 39.564 39.000 -0.028 0.000 1.040 249 F HN 0.394 nan 8.300 nan 0.000 0.498 250 G N -0.117 108.735 108.800 0.087 0.000 2.870 250 G HA2 -0.084 3.871 3.960 -0.009 0.000 0.216 250 G HA3 -0.084 3.871 3.960 -0.009 0.000 0.216 250 G C -0.095 174.816 174.900 0.019 0.000 0.973 250 G CA -0.635 44.461 45.100 -0.006 0.000 0.807 250 G HN 0.144 nan 8.290 nan 0.000 0.573 251 K N 0.181 120.618 120.400 0.062 0.000 2.280 251 K HA 0.742 5.056 4.320 -0.009 0.000 0.234 251 K C -0.682 175.980 176.600 0.104 0.000 1.028 251 K CA -0.621 55.722 56.287 0.094 0.000 0.882 251 K CB 1.683 34.248 32.500 0.108 0.000 1.194 251 K HN -0.013 nan 8.250 nan 0.000 0.458 252 T N 0.573 115.215 114.554 0.146 0.000 2.867 252 T HA 0.567 4.911 4.350 -0.009 0.000 0.282 252 T C -1.116 173.641 174.700 0.095 0.000 1.000 252 T CA -0.493 61.705 62.100 0.163 0.000 1.042 252 T CB 1.184 70.185 68.868 0.222 0.000 0.973 252 T HN 0.605 nan 8.240 nan 0.000 0.465 253 A N 2.350 125.226 122.820 0.092 0.000 2.350 253 A HA 0.781 5.095 4.320 -0.009 0.000 0.324 253 A C -0.175 177.417 177.584 0.013 0.000 1.118 253 A CA -0.632 51.374 52.037 -0.050 0.000 0.783 253 A CB 1.671 20.550 19.000 -0.202 0.000 1.236 253 A HN 0.687 nan 8.150 nan 0.000 0.457 254 T N 1.215 115.680 114.554 -0.148 0.000 2.928 254 T HA 0.506 4.850 4.350 -0.009 0.000 0.296 254 T C -0.995 173.613 174.700 -0.153 0.000 1.000 254 T CA -0.210 61.880 62.100 -0.017 0.000 0.989 254 T CB 0.046 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 4.724 124.802 119.950 0.213 0.000 2.757 255 F HA 0.317 4.838 4.527 -0.009 0.000 0.292 255 F C 1.097 176.991 175.800 0.157 0.000 1.204 255 F CA -0.656 57.452 58.000 0.180 0.000 1.417 255 F CB -0.591 38.480 39.000 0.119 0.000 1.001 255 F HN 0.472 nan 8.300 nan 0.000 0.508 256 M N -0.549 119.181 119.600 0.218 0.000 2.255 256 M HA 0.380 4.854 4.480 -0.009 0.000 0.336 256 M C -1.870 174.531 176.300 0.169 0.000 1.135 256 M CA -1.637 53.762 55.300 0.164 0.000 1.145 256 M CB 0.347 33.011 32.600 0.106 0.000 1.473 256 M HN -0.265 nan 8.290 nan 0.000 0.462 257 P HA 0.010 nan 4.420 nan 0.000 0.224 257 P C -0.046 177.337 177.300 0.138 0.000 1.157 257 P CA 1.290 64.475 63.100 0.140 0.000 0.799 257 P CB 0.184 31.941 31.700 0.096 0.000 0.809 258 K N -0.584 119.872 120.400 0.093 0.000 3.350 258 K HA 0.213 4.528 4.320 -0.009 0.000 0.167 258 K C -1.889 174.720 176.600 0.015 0.000 1.058 258 K CA -1.351 54.985 56.287 0.082 0.000 0.783 258 K CB 0.540 33.102 32.500 0.104 0.000 0.872 258 K HN -0.185 nan 8.250 nan 0.000 0.561 259 P HA -0.209 nan 4.420 nan 0.000 0.216 259 P C 0.105 177.339 177.300 -0.110 0.000 1.157 259 P CA 1.497 64.532 63.100 -0.109 0.000 0.880 259 P CB 0.069 31.657 31.700 -0.186 0.000 0.791 260 M N -3.284 116.252 119.600 -0.107 0.000 2.690 260 M HA 0.552 5.026 4.480 -0.009 0.000 0.302 260 M C -0.591 175.789 176.300 0.134 0.000 1.234 260 M CA -1.321 53.971 55.300 -0.014 0.000 0.853 260 M CB 1.666 34.227 32.600 -0.064 0.000 1.748 260 M HN -0.294 nan 8.290 nan 0.000 0.469 261 F N 1.496 121.438 119.950 -0.013 0.000 2.405 261 F HA 0.656 5.177 4.527 -0.010 0.000 0.355 261 F C 0.707 176.532 175.800 0.040 0.000 1.121 261 F CA 0.113 58.126 58.000 0.021 0.000 1.112 261 F CB 0.860 39.867 39.000 0.013 0.000 1.126 261 F HN 0.915 nan 8.300 nan 0.000 0.481 262 G N 3.918 112.572 108.800 -0.242 0.000 2.207 262 G HA2 -0.238 3.717 3.960 -0.009 0.000 0.216 262 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.216 262 G C -0.422 174.441 174.900 -0.061 0.000 1.053 262 G CA 0.315 45.208 45.100 -0.346 0.000 0.764 262 G HN 0.787 nan 8.290 nan 0.000 0.495 263 D N -1.485 118.959 120.400 0.072 0.000 2.750 263 D HA 0.322 4.957 4.640 -0.009 0.000 0.142 263 D C 1.342 177.752 176.300 0.183 0.000 1.370 263 D CA 0.241 54.333 54.000 0.153 0.000 1.563 263 D CB 0.234 41.165 40.800 0.218 0.000 1.697 263 D HN 0.035 nan 8.370 nan 0.000 0.188 264 N N -0.736 118.131 118.700 0.277 0.000 1.842 264 N HA 0.078 4.812 4.740 -0.009 0.000 0.226 264 N C -0.319 175.334 175.510 0.238 0.000 1.431 264 N CA 0.744 53.909 53.050 0.192 0.000 0.722 264 N CB 0.963 39.497 38.487 0.078 0.000 1.040 264 N HN 0.361 nan 8.380 nan 0.000 0.534 265 G N 2.644 111.676 108.800 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 0.241 175.293 174.900 0.254 0.000 0.110 265 G CA 1.074 46.391 45.100 0.361 0.000 1.187 265 G HN 0.388 nan 8.290 nan 0.000 0.548 266 S N 1.247 117.108 115.700 0.269 0.000 2.536 266 S HA 0.381 4.846 4.470 -0.009 0.000 0.294 266 S C 0.915 175.601 174.600 0.144 0.000 1.289 266 S CA 0.163 58.444 58.200 0.134 0.000 1.035 266 S CB 1.275 64.573 63.200 0.163 0.000 0.783 266 S HN 1.939 nan 8.310 nan 0.000 0.497 267 G N 0.350 109.216 108.800 0.109 0.000 2.706 267 G HA2 0.558 4.512 3.960 -0.009 0.000 0.297 267 G HA3 0.558 4.512 3.960 -0.009 0.000 0.297 267 G C -1.175 173.786 174.900 0.103 0.000 1.403 267 G CA -1.013 44.164 45.100 0.129 0.000 0.954 267 G HN 0.774 nan 8.290 nan 0.000 0.500 268 M N 2.825 122.493 119.600 0.113 0.000 2.152 268 M HA 0.368 4.842 4.480 -0.009 0.000 0.354 268 M C -0.304 176.088 176.300 0.154 0.000 1.173 268 M CA -0.509 54.840 55.300 0.082 0.000 1.110 268 M CB -0.230 32.394 32.600 0.039 0.000 1.366 268 M HN 0.649 nan 8.290 nan 0.000 0.415 269 H N 2.925 121.996 119.070 0.002 0.000 2.790 269 H HA 0.250 4.800 4.556 -0.009 0.000 0.358 269 H C -0.537 174.792 175.328 0.001 0.000 1.103 269 H CA -0.554 55.491 56.048 -0.005 0.000 1.426 269 H CB 0.613 30.355 29.762 -0.034 0.000 1.424 269 H HN 0.789 nan 8.280 nan 0.000 0.599 270 C N 2.817 122.209 119.300 0.154 0.000 2.397 270 C HA 0.330 4.785 4.460 -0.009 0.000 0.325 270 C C -0.126 175.006 174.990 0.236 0.000 1.201 270 C CA -1.117 58.028 59.018 0.212 0.000 1.377 270 C CB -0.441 27.523 27.740 0.373 0.000 2.038 270 C HN 0.830 nan 8.230 nan 0.000 0.457 271 H N 3.587 122.691 119.070 0.058 0.000 2.487 271 H HA 0.739 5.289 4.556 -0.009 0.000 0.333 271 H C 0.211 175.415 175.328 -0.207 0.000 1.114 271 H CA -0.331 55.682 56.048 -0.058 0.000 1.310 271 H CB 1.293 31.024 29.762 -0.052 0.000 1.462 271 H HN 0.834 nan 8.280 nan 0.000 0.516 272 M N 0.796 120.243 119.600 -0.254 0.000 2.833 272 M HA 0.520 4.994 4.480 -0.009 0.000 0.270 272 M C -1.529 174.251 176.300 -0.866 0.000 1.209 272 M CA -0.898 54.018 55.300 -0.639 0.000 0.826 272 M CB 2.710 34.752 32.600 -0.929 0.000 1.657 272 M HN 0.600 nan 8.290 nan 0.000 0.492 273 S N 1.367 116.401 115.700 -1.110 0.000 2.675 273 S HA 0.573 5.037 4.470 -0.009 0.000 0.297 273 S C -1.954 172.063 174.600 -0.972 0.000 1.035 273 S CA -0.946 56.265 58.200 -1.649 0.000 0.852 273 S CB 1.103 63.622 63.200 -1.135 0.000 1.051 273 S HN 1.117 nan 8.310 nan 0.000 0.451 274 L N 1.729 122.439 121.223 -0.854 0.000 2.334 274 L HA 1.115 5.450 4.340 -0.009 0.000 0.270 274 L C 0.290 177.127 176.870 -0.054 0.000 1.018 274 L CA -0.739 53.975 54.840 -0.209 0.000 0.811 274 L CB 0.900 42.954 42.059 -0.008 0.000 1.271 274 L HN 1.130 nan 8.230 nan 0.000 0.443 275 A N 0.442 123.252 122.820 -0.018 0.000 2.515 275 A HA 0.807 5.122 4.320 -0.009 0.000 0.296 275 A C 0.105 177.704 177.584 0.025 0.000 1.094 275 A CA -0.472 51.568 52.037 0.005 0.000 0.718 275 A CB 1.938 20.923 19.000 -0.024 0.000 1.307 275 A HN 0.615 nan 8.150 nan 0.000 0.408 276 K N 0.257 120.670 120.400 0.023 0.000 2.218 276 K HA 0.170 4.484 4.320 -0.009 0.000 0.222 276 K C 1.199 177.808 176.600 0.014 0.000 1.030 276 K CA 1.220 57.520 56.287 0.021 0.000 0.946 276 K CB -0.415 32.097 32.500 0.019 0.000 1.000 276 K HN 0.753 nan 8.250 nan 0.000 0.461 277 N N -0.884 117.821 118.700 0.009 0.000 2.335 277 N HA 0.055 4.789 4.740 -0.009 0.000 0.197 277 N C 0.659 176.173 175.510 0.006 0.000 1.045 277 N CA 1.168 54.222 53.050 0.007 0.000 0.928 277 N CB 0.242 38.731 38.487 0.004 0.000 1.118 277 N HN 0.338 nan 8.380 nan 0.000 0.471 278 G N 1.224 110.026 108.800 0.002 0.000 5.252 278 G HA2 0.203 4.158 3.960 -0.009 0.000 0.214 278 G HA3 0.203 4.158 3.960 -0.009 0.000 0.214 278 G C -0.829 174.066 174.900 -0.007 0.000 0.817 278 G CA -0.228 44.872 45.100 -0.000 0.000 0.715 278 G HN 0.258 nan 8.290 nan 0.000 0.480 279 T N -1.411 113.139 114.554 -0.006 0.000 2.949 279 T HA 0.421 4.765 4.350 -0.009 0.000 0.300 279 T C -0.435 174.265 174.700 -0.001 0.000 0.988 279 T CA -0.981 61.116 62.100 -0.005 0.000 0.993 279 T CB 0.947 69.817 68.868 0.002 0.000 0.984 279 T HN 0.332 nan 8.240 nan 0.000 0.442 280 N N 4.176 122.872 118.700 -0.007 0.000 2.558 280 N HA 0.208 4.942 4.740 -0.009 0.000 0.233 280 N C 1.040 176.592 175.510 0.069 0.000 1.038 280 N CA -1.098 51.956 53.050 0.006 0.000 0.934 280 N CB 0.847 39.300 38.487 -0.056 0.000 1.175 280 N HN 0.452 nan 8.380 nan 0.000 0.512 281 L N -1.105 120.174 121.223 0.094 0.000 2.922 281 L HA 0.035 4.370 4.340 -0.009 0.000 0.255 281 L C 0.225 177.170 176.870 0.125 0.000 1.165 281 L CA 0.649 55.541 54.840 0.088 0.000 0.875 281 L CB -1.990 40.107 42.059 0.064 0.000 1.075 281 L HN 0.491 nan 8.230 nan 0.000 0.453 282 F N -0.527 119.374 119.950 -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 -0.031 57.908 58.000 -0.100 0.000 1.398 282 F CB 0.154 39.050 39.000 -0.172 0.000 1.120 282 F HN 0.199 nan 8.300 nan 0.000 0.589 283 S N -0.890 114.860 115.700 0.082 0.000 2.661 283 S HA 0.670 5.134 4.470 -0.009 0.000 0.265 283 S C 0.343 174.945 174.600 0.004 0.000 1.225 283 S CA 0.361 58.574 58.200 0.021 0.000 0.986 283 S CB 0.661 63.862 63.200 0.001 0.000 1.008 283 S HN 0.545 nan 8.310 nan 0.000 0.565 284 G N 1.160 109.956 108.800 -0.005 0.000 2.302 284 G HA2 0.124 4.079 3.960 -0.009 0.000 0.264 284 G HA3 0.124 4.079 3.960 -0.009 0.000 0.264 284 G C -1.517 173.379 174.900 -0.005 0.000 1.335 284 G CA -0.026 45.072 45.100 -0.003 0.000 0.982 284 G HN 0.832 nan 8.290 nan 0.000 0.473 285 D N 0.174 120.576 120.400 0.005 0.000 2.529 285 D HA 0.500 5.134 4.640 -0.009 0.000 0.273 285 D C 0.148 176.468 176.300 0.032 0.000 1.197 285 D CA 0.326 54.334 54.000 0.012 0.000 1.070 285 D CB 1.550 42.360 40.800 0.016 0.000 1.134 285 D HN 1.549 nan 8.370 nan 0.000 0.590 286 K N -0.182 120.251 120.400 0.054 0.000 6.320 286 K HA -0.246 4.069 4.320 -0.009 0.000 0.744 286 K C -1.435 175.262 176.600 0.162 0.000 1.766 286 K CA -0.261 56.087 56.287 0.101 0.000 1.669 286 K CB -2.136 30.417 32.500 0.087 0.000 2.014 286 K HN 0.654 nan 8.250 nan 0.000 0.322 287 Y N 1.470 121.783 120.300 0.021 0.000 2.666 287 Y HA -0.189 4.355 4.550 -0.009 0.000 0.047 287 Y C 0.678 176.588 175.900 0.016 0.000 1.851 287 Y CA 2.140 60.259 58.100 0.032 0.000 1.295 287 Y CB -1.220 37.270 38.460 0.051 0.000 1.947 287 Y HN 1.883 nan 8.280 nan 0.000 0.279 288 A N 2.962 125.483 122.820 -0.499 0.000 2.783 288 A HA 0.148 4.462 4.320 -0.009 0.000 0.292 288 A C 2.486 179.927 177.584 -0.240 0.000 1.495 288 A CA 2.350 54.096 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 3.117 nan 8.150 nan 0.000 0.516 289 G N -2.253 106.470 108.800 -0.129 0.000 2.512 289 G HA2 0.104 4.059 3.960 -0.009 0.000 0.254 289 G HA3 0.104 4.059 3.960 -0.009 0.000 0.254 289 G C 0.351 175.217 174.900 -0.058 0.000 1.199 289 G CA 0.167 45.223 45.100 -0.074 0.000 0.941 289 G HN 2.202 nan 8.290 nan 0.000 0.569 290 L N -1.983 119.213 121.223 -0.044 0.000 5.435 290 L HA 0.123 4.457 4.340 -0.009 0.000 0.289 290 L C 0.533 177.395 176.870 -0.013 0.000 1.068 290 L CA 1.777 56.601 54.840 -0.027 0.000 1.213 290 L CB -0.855 41.180 42.059 -0.039 0.000 1.970 290 L HN 2.884 nan 8.230 nan 0.000 0.824 291 S N -2.268 113.418 115.700 -0.023 0.000 2.608 291 S HA 0.416 4.880 4.470 -0.009 0.000 0.285 291 S C -0.002 174.605 174.600 0.013 0.000 1.108 291 S CA -0.069 58.129 58.200 -0.004 0.000 0.858 291 S CB 1.594 64.783 63.200 -0.019 0.000 1.077 291 S HN 0.765 nan 8.310 nan 0.000 0.450 292 E N 1.498 121.747 120.200 0.083 0.000 2.351 292 E HA -0.334 4.011 4.350 -0.009 0.000 0.249 292 E C 1.892 178.700 176.600 0.348 0.000 1.062 292 E CA 2.960 59.511 56.400 0.252 0.000 1.066 292 E CB -0.416 29.389 29.700 0.175 0.000 0.955 292 E HN 0.659 nan 8.360 nan 0.000 0.504 293 Q N -0.641 119.225 119.800 0.110 0.000 2.045 293 Q HA -0.371 3.963 4.340 -0.009 0.000 0.215 293 Q C 2.179 178.122 176.000 -0.095 0.000 1.026 293 Q CA 2.216 58.005 55.803 -0.024 0.000 0.885 293 Q CB -0.960 27.691 28.738 -0.145 0.000 0.984 293 Q HN 0.481 nan 8.270 nan 0.000 0.414 294 A N 0.807 123.372 122.820 -0.424 0.000 1.881 294 A HA -0.254 4.060 4.320 -0.009 0.000 0.219 294 A C 2.286 179.739 177.584 -0.218 0.000 1.215 294 A CA 2.192 53.814 52.037 -0.693 0.000 0.648 294 A CB -1.042 17.687 19.000 -0.451 0.000 0.832 294 A HN 0.315 nan 8.150 nan 0.000 0.455 295 L N -1.694 119.446 121.223 -0.138 0.000 2.034 295 L HA -0.296 4.039 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 2.333 57.032 54.840 -0.235 0.000 0.769 295 L CB -1.175 40.740 42.059 -0.239 0.000 0.890 295 L HN 0.564 nan 8.230 nan 0.000 0.435 296 Y N -2.921 117.365 120.300 -0.024 0.000 2.207 296 Y HA -0.306 4.239 4.550 -0.009 0.000 0.287 296 Y C 2.447 178.350 175.900 0.004 0.000 1.156 296 Y CA 1.531 59.635 58.100 0.007 0.000 1.182 296 Y CB -0.766 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 0.305 120.627 120.300 0.037 0.000 2.060 297 Y HA -0.290 4.254 4.550 -0.009 0.000 0.276 297 Y C 2.281 178.207 175.900 0.043 0.000 1.127 297 Y CA 1.859 59.992 58.100 0.055 0.000 1.104 297 Y CB -0.705 37.743 38.460 -0.019 0.000 0.983 297 Y HN -0.037 nan 8.280 nan 0.000 0.483 298 I N 0.386 121.061 120.570 0.176 0.000 2.285 298 I HA -0.388 3.776 4.170 -0.009 0.000 0.253 298 I C 2.538 178.666 176.117 0.018 0.000 1.104 298 I CA 1.723 63.064 61.300 0.068 0.000 1.372 298 I CB -1.211 36.712 38.000 -0.128 0.000 1.057 298 I HN 0.383 nan 8.210 nan 0.000 0.431 299 G N 0.265 109.038 108.800 -0.046 0.000 2.524 299 G HA2 -0.143 3.812 3.960 -0.009 0.000 0.215 299 G HA3 -0.143 3.812 3.960 -0.009 0.000 0.215 299 G C 1.812 176.677 174.900 -0.058 0.000 1.239 299 G CA 0.819 45.876 45.100 -0.071 0.000 0.798 299 G HN 0.489 nan 8.290 nan 0.000 0.557 300 G N 0.644 109.413 108.800 -0.051 0.000 2.649 300 G HA2 -0.297 3.657 3.960 -0.009 0.000 0.220 300 G HA3 -0.297 3.657 3.960 -0.009 0.000 0.220 300 G C 1.827 176.710 174.900 -0.029 0.000 1.189 300 G CA 2.459 47.529 45.100 -0.051 0.000 0.777 300 G HN 0.452 nan 8.290 nan 0.000 0.602 301 V N 1.961 121.877 119.914 0.004 0.000 2.214 301 V HA -0.229 3.886 4.120 -0.009 0.000 0.244 301 V C 2.782 178.909 176.094 0.055 0.000 1.045 301 V CA 1.751 64.111 62.300 0.101 0.000 0.993 301 V CB -0.889 31.043 31.823 0.182 0.000 0.633 301 V HN 0.343 nan 8.190 nan 0.000 0.449 302 I N 0.194 120.797 120.570 0.056 0.000 2.182 302 I HA -0.376 3.788 4.170 -0.009 0.000 0.248 302 I C 2.539 178.594 176.117 -0.104 0.000 1.073 302 I CA 2.657 63.963 61.300 0.009 0.000 1.335 302 I CB -1.033 36.977 38.000 0.018 0.000 1.031 302 I HN 0.433 nan 8.210 nan 0.000 0.420 303 K N 1.008 121.277 120.400 -0.218 0.000 1.978 303 K HA -0.155 4.159 4.320 -0.009 0.000 0.214 303 K C 1.748 178.007 176.600 -0.569 0.000 1.049 303 K CA 1.564 57.583 56.287 -0.448 0.000 0.939 303 K CB -0.214 31.890 32.500 -0.660 0.000 0.721 303 K HN 0.461 nan 8.250 nan 0.000 0.441 304 H N -0.391 118.524 119.070 -0.258 0.000 2.568 304 H HA 0.327 4.877 4.556 -0.009 0.000 0.302 304 H C 1.269 176.509 175.328 -0.147 0.000 1.065 304 H CA 0.337 56.197 56.048 -0.314 0.000 1.140 304 H CB 0.210 29.481 29.762 -0.819 0.000 1.474 304 H HN 0.324 nan 8.280 nan 0.000 0.545 305 A N 2.176 124.980 122.820 -0.026 0.000 1.881 305 A HA -0.311 4.004 4.320 -0.009 0.000 0.219 305 A C 2.319 179.902 177.584 -0.002 0.000 1.215 305 A CA 1.928 53.979 52.037 0.024 0.000 0.648 305 A CB -0.306 18.675 19.000 -0.031 0.000 0.832 305 A HN 0.372 nan 8.150 nan 0.000 0.455 306 K N -0.674 119.712 120.400 -0.024 0.000 2.000 306 K HA -0.195 4.119 4.320 -0.009 0.000 0.218 306 K C 2.376 179.017 176.600 0.069 0.000 1.053 306 K CA 1.480 57.770 56.287 0.004 0.000 0.946 306 K CB -0.631 31.865 32.500 -0.006 0.000 0.723 306 K HN 0.476 nan 8.250 nan 0.000 0.446 307 A N 2.284 125.162 122.820 0.098 0.000 1.927 307 A HA -0.220 4.094 4.320 -0.009 0.000 0.220 307 A C 2.239 179.928 177.584 0.176 0.000 1.185 307 A CA 2.066 54.194 52.037 0.153 0.000 0.639 307 A CB -0.999 18.136 19.000 0.225 0.000 0.820 307 A HN 0.395 nan 8.150 nan 0.000 0.451 308 I N 0.406 121.097 120.570 0.202 0.000 2.099 308 I HA -0.298 3.867 4.170 -0.009 0.000 0.239 308 I C 1.950 178.209 176.117 0.236 0.000 1.066 308 I CA 2.125 63.572 61.300 0.246 0.000 1.324 308 I CB -1.569 36.626 38.000 0.324 0.000 1.037 308 I HN 0.498 nan 8.210 nan 0.000 0.401 309 N N 2.646 121.474 118.700 0.214 0.000 2.588 309 N HA -0.109 4.625 4.740 -0.009 0.000 0.190 309 N C 1.517 177.167 175.510 0.234 0.000 1.094 309 N CA 1.343 54.514 53.050 0.202 0.000 0.921 309 N CB -0.608 37.892 38.487 0.023 0.000 0.959 309 N HN 0.479 nan 8.380 nan 0.000 0.448 310 A N 0.100 123.051 122.820 0.217 0.000 2.016 310 A HA 0.159 4.474 4.320 -0.009 0.000 0.217 310 A C 2.129 179.888 177.584 0.292 0.000 1.162 310 A CA 0.433 52.624 52.037 0.257 0.000 0.662 310 A CB -0.301 18.822 19.000 0.205 0.000 0.812 310 A HN 0.328 nan 8.150 nan 0.000 0.450 311 L N -1.638 119.680 121.223 0.160 0.000 2.221 311 L HA 0.137 4.472 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 56.003 54.840 0.019 0.000 0.795 311 L CB -0.111 41.885 42.059 -0.105 0.000 0.960 311 L HN 0.376 nan 8.230 nan 0.000 0.458 312 A N -0.247 122.652 122.820 0.131 0.000 2.965 312 A HA 0.322 4.637 4.320 -0.009 0.000 0.304 312 A C -0.322 177.344 177.584 0.137 0.000 1.214 312 A CA -0.119 51.987 52.037 0.114 0.000 0.977 312 A CB -0.278 18.801 19.000 0.132 0.000 1.127 312 A HN 0.402 nan 8.150 nan 0.000 0.572 313 N N 0.289 119.053 118.700 0.107 0.000 2.968 313 N HA 0.176 4.911 4.740 -0.009 0.000 0.192 313 N C -3.461 172.077 175.510 0.047 0.000 1.357 313 N CA -0.318 52.719 53.050 -0.023 0.000 1.069 313 N CB 1.237 39.601 38.487 -0.204 0.000 1.596 313 N HN 0.207 nan 8.380 nan 0.000 0.588 314 P HA 0.358 nan 4.420 nan 0.000 0.314 314 P C -0.475 176.893 177.300 0.113 0.000 1.306 314 P CA 0.157 63.351 63.100 0.157 0.000 0.782 314 P CB 0.226 32.025 31.700 0.163 0.000 1.337 315 T N -2.939 111.675 114.554 0.100 0.000 0.626 315 T HA -0.211 4.134 4.350 -0.009 0.000 0.764 315 T C 0.921 175.700 174.700 0.132 0.000 0.991 315 T CA 1.004 63.153 62.100 0.080 0.000 4.028 315 T CB -2.469 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 0.157 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 2.772 64.980 62.100 0.180 0.000 1.074 316 T CB -1.142 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 2.025 177.581 175.510 0.076 0.000 1.024 317 N CA 1.688 54.782 53.050 0.073 0.000 0.869 317 N CB -0.350 38.160 38.487 0.038 0.000 1.035 317 N HN 0.344 nan 8.380 nan 0.000 0.434 318 S N -0.728 114.997 115.700 0.042 0.000 2.406 318 S HA -0.265 4.200 4.470 -0.009 0.000 0.242 318 S C 1.395 175.887 174.600 -0.181 0.000 1.079 318 S CA 1.808 59.944 58.200 -0.107 0.000 1.133 318 S CB -0.616 62.444 63.200 -0.233 0.000 1.005 318 S HN 0.552 nan 8.310 nan 0.000 0.443 319 Y N 1.063 121.401 120.300 0.062 0.000 2.583 319 Y HA 0.182 4.727 4.550 -0.010 0.000 0.293 319 Y C 2.119 178.049 175.900 0.050 0.000 1.157 319 Y CA 0.480 58.611 58.100 0.051 0.000 1.315 319 Y CB -0.031 38.446 38.460 0.028 0.000 1.021 319 Y HN 0.235 nan 8.280 nan 0.000 0.536 320 K N 0.415 120.907 120.400 0.153 0.000 2.459 320 K HA -0.024 4.291 4.320 -0.009 0.000 0.193 320 K C 1.857 178.531 176.600 0.123 0.000 1.030 320 K CA 0.547 56.902 56.287 0.114 0.000 1.026 320 K CB 0.126 32.674 32.500 0.080 0.000 0.809 320 K HN 0.478 nan 8.250 nan 0.000 0.504 321 R N -0.064 120.504 120.500 0.115 0.000 2.167 321 R HA 0.095 4.429 4.340 -0.009 0.000 0.201 321 R C 1.173 177.547 176.300 0.122 0.000 1.024 321 R CA 0.194 56.368 56.100 0.123 0.000 1.053 321 R CB -0.332 30.034 30.300 0.109 0.000 0.987 321 R HN -0.056 nan 8.270 nan 0.000 0.493 322 L N 2.694 123.979 121.223 0.103 0.000 2.855 322 L HA 0.217 4.551 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 -0.244 54.665 54.840 0.115 0.000 1.118 322 L CB 0.920 43.012 42.059 0.054 0.000 1.444 322 L HN 0.010 nan 8.230 nan 0.000 0.440 323 V N 0.899 120.896 119.914 0.139 0.000 2.546 323 V HA 0.229 4.343 4.120 -0.009 0.000 0.284 323 V C -1.776 174.395 176.094 0.129 0.000 1.050 323 V CA -1.663 60.712 62.300 0.125 0.000 0.981 323 V CB 1.334 33.231 31.823 0.123 0.000 0.990 323 V HN 0.159 nan 8.190 nan 0.000 0.474 324 P HA 0.075 nan 4.420 nan 0.000 0.256 324 P C 0.371 177.765 177.300 0.157 0.000 1.173 324 P CA 0.708 63.878 63.100 0.116 0.000 0.768 324 P CB 0.411 32.161 31.700 0.084 0.000 0.758 325 G N 2.151 111.081 108.800 0.217 0.000 3.157 325 G HA2 0.388 4.343 3.960 -0.009 0.000 0.206 325 G HA3 0.388 4.343 3.960 -0.009 0.000 0.206 325 G C -0.009 175.242 174.900 0.585 0.000 1.903 325 G CA 0.318 45.650 45.100 0.387 0.000 0.771 325 G HN 0.596 nan 8.290 nan 0.000 0.750 326 Y N -4.306 116.041 120.300 0.079 0.000 3.153 326 Y HA 0.203 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 -0.239 38.269 38.460 0.080 0.000 1.311 326 Y HN 0.268 nan 8.280 nan 0.000 0.486 327 E N 2.762 122.626 120.200 -0.559 0.000 2.079 327 E HA 0.383 4.728 4.350 -0.009 0.000 0.191 327 E C 1.042 177.581 176.600 -0.101 0.000 0.961 327 E CA 0.968 57.041 56.400 -0.546 0.000 0.823 327 E CB -0.068 29.268 29.700 -0.608 0.000 0.789 327 E HN 0.439 nan 8.360 nan 0.000 0.459 328 A N 3.717 126.553 122.820 0.028 0.000 2.492 328 A HA 0.183 4.498 4.320 -0.009 0.000 0.254 328 A C -2.139 175.511 177.584 0.111 0.000 1.091 328 A CA -0.820 51.280 52.037 0.106 0.000 0.768 328 A CB -0.135 18.958 19.000 0.155 0.000 1.028 328 A HN -0.022 nan 8.150 nan 0.000 0.498 329 P HA 0.229 nan 4.420 nan 0.000 0.245 329 P C 0.241 177.627 177.300 0.144 0.000 1.740 329 P CA -0.142 63.035 63.100 0.129 0.000 1.125 329 P CB 0.575 32.357 31.700 0.137 0.000 1.747 330 V N -0.373 119.606 119.914 0.109 0.000 3.432 330 V HA 0.285 4.399 4.120 -0.009 0.000 0.298 330 V C 0.761 176.885 176.094 0.049 0.000 1.464 330 V CA -0.002 62.340 62.300 0.070 0.000 1.046 330 V CB -0.206 31.664 31.823 0.077 0.000 0.887 330 V HN 0.137 nan 8.190 nan 0.000 0.441 331 M N 1.606 121.245 119.600 0.065 0.000 2.242 331 M HA 0.432 4.906 4.480 -0.009 0.000 0.344 331 M C -0.717 175.613 176.300 0.050 0.000 1.140 331 M CA -0.138 55.188 55.300 0.044 0.000 1.160 331 M CB 1.371 33.996 32.600 0.042 0.000 1.491 331 M HN 0.164 nan 8.290 nan 0.000 0.459 332 L N 2.856 124.095 121.223 0.025 0.000 2.417 332 L HA 0.563 4.897 4.340 -0.009 0.000 0.258 332 L C 0.118 177.004 176.870 0.026 0.000 1.088 332 L CA 0.080 54.949 54.840 0.047 0.000 0.975 332 L CB -0.038 42.035 42.059 0.023 0.000 1.341 332 L HN 0.843 nan 8.230 nan 0.000 0.431 333 A N 1.350 124.192 122.820 0.037 0.000 2.529 333 A HA 0.908 5.222 4.320 -0.009 0.000 0.296 333 A C -1.765 175.847 177.584 0.047 0.000 1.205 333 A CA -0.521 51.478 52.037 -0.063 0.000 0.671 333 A CB 1.363 20.252 19.000 -0.186 0.000 1.301 333 A HN 0.363 nan 8.150 nan 0.000 0.450 334 Y N -2.936 117.379 120.300 0.026 0.000 2.553 334 Y HA 0.853 5.397 4.550 -0.009 0.000 0.347 334 Y C 0.464 176.434 175.900 0.117 0.000 1.019 334 Y CA -0.192 57.955 58.100 0.079 0.000 1.032 334 Y CB 1.846 40.360 38.460 0.090 0.000 1.284 334 Y HN 0.635 nan 8.280 nan 0.000 0.466 335 S N 0.427 116.310 115.700 0.304 0.000 3.050 335 S HA 0.409 4.873 4.470 -0.009 0.000 0.261 335 S C 0.832 175.559 174.600 0.212 0.000 1.057 335 S CA 0.662 59.005 58.200 0.239 0.000 1.012 335 S CB -0.276 62.978 63.200 0.091 0.000 0.919 335 S HN 1.983 nan 8.310 nan 0.000 0.429 336 A N 1.243 124.137 122.820 0.123 0.000 3.168 336 A HA -0.141 4.174 4.320 -0.009 0.000 0.249 336 A C 0.606 178.219 177.584 0.048 0.000 1.280 336 A CA 1.863 53.928 52.037 0.047 0.000 1.128 336 A CB -2.075 16.927 19.000 0.003 0.000 1.160 336 A HN 0.972 nan 8.150 nan 0.000 0.900 337 R N -3.327 117.212 120.500 0.064 0.000 4.837 337 R HA 0.203 4.538 4.340 -0.009 0.000 0.225 337 R C 0.252 176.584 176.300 0.053 0.000 0.896 337 R CA -0.107 56.025 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 0.803 nan 8.270 nan 0.000 0.355 338 N N 2.372 121.098 118.700 0.044 0.000 2.828 338 N HA -0.213 4.522 4.740 -0.009 0.000 0.277 338 N C 0.152 175.686 175.510 0.039 0.000 0.971 338 N CA 0.993 54.063 53.050 0.035 0.000 0.861 338 N CB 0.026 38.521 38.487 0.013 0.000 0.925 338 N HN 0.442 nan 8.380 nan 0.000 0.585 339 R N 0.784 121.309 120.500 0.042 0.000 3.564 339 R HA -0.070 4.264 4.340 -0.009 0.000 0.211 339 R C 1.115 177.444 176.300 0.048 0.000 0.862 339 R CA 1.299 57.425 56.100 0.043 0.000 1.169 339 R CB -1.028 29.292 30.300 0.033 0.000 0.784 339 R HN 0.398 nan 8.270 nan 0.000 0.444 340 S N -2.730 113.000 115.700 0.051 0.000 1.929 340 S HA -0.239 4.226 4.470 -0.009 0.000 0.234 340 S C 0.142 174.788 174.600 0.077 0.000 1.022 340 S CA 1.339 59.584 58.200 0.076 0.000 1.520 340 S CB -1.820 61.432 63.200 0.086 0.000 1.942 340 S HN 1.287 nan 8.310 nan 0.000 0.555 341 A N 1.863 124.722 122.820 0.065 0.000 2.410 341 A HA 0.585 4.899 4.320 -0.009 0.000 0.292 341 A C 1.169 178.811 177.584 0.097 0.000 1.232 341 A CA 0.808 52.885 52.037 0.066 0.000 0.893 341 A CB 0.120 19.150 19.000 0.050 0.000 1.131 341 A HN 1.363 nan 8.150 nan 0.000 0.530 342 S N 2.605 118.388 115.700 0.137 0.000 2.555 342 S HA 0.081 4.545 4.470 -0.009 0.000 0.230 342 S C 0.499 175.211 174.600 0.187 0.000 0.978 342 S CA 0.516 58.844 58.200 0.213 0.000 0.934 342 S CB -0.350 63.062 63.200 0.353 0.000 0.766 342 S HN 0.546 nan 8.310 nan 0.000 0.533 343 I N 1.703 122.369 120.570 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 1.811 39.949 38.000 0.230 0.000 1.242 343 I HN 0.138 nan 8.210 nan 0.000 0.439 344 R N 7.377 127.925 120.500 0.081 0.000 2.437 344 R HA 0.534 4.868 4.340 -0.009 0.000 0.310 344 R C -0.623 175.691 176.300 0.023 0.000 0.955 344 R CA -0.629 55.510 56.100 0.065 0.000 0.851 344 R CB 1.296 31.615 30.300 0.032 0.000 1.161 344 R HN 0.580 nan 8.270 nan 0.000 0.446 345 I N 3.785 124.380 120.570 0.042 0.000 2.310 345 I HA 0.444 4.608 4.170 -0.009 0.000 0.287 345 I C -2.474 173.603 176.117 -0.066 0.000 1.073 345 I CA -3.254 58.028 61.300 -0.030 0.000 1.216 345 I CB 0.252 38.243 38.000 -0.015 0.000 1.415 345 I HN 0.460 nan 8.210 nan 0.000 0.480 346 P HA 0.011 nan 4.420 nan 0.000 0.270 346 P C 0.613 177.854 177.300 -0.098 0.000 1.223 346 P CA 0.018 63.062 63.100 -0.093 0.000 0.785 346 P CB 1.521 33.132 31.700 -0.147 0.000 0.923 347 V N 2.373 122.243 119.914 -0.073 0.000 4.170 347 V HA -0.097 4.018 4.120 -0.009 0.000 0.295 347 V C 1.159 177.199 176.094 -0.091 0.000 1.025 347 V CA 1.782 64.035 62.300 -0.079 0.000 1.092 347 V CB 0.098 31.889 31.823 -0.052 0.000 1.173 347 V HN 0.567 nan 8.190 nan 0.000 0.466 348 V N -2.424 117.441 119.914 -0.082 0.000 4.732 348 V HA 0.772 4.886 4.120 -0.009 0.000 0.145 348 V C 1.036 177.087 176.094 -0.072 0.000 1.249 348 V CA 1.045 63.294 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 2.717 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 4.178 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 52.849 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 2.615 118.283 115.700 -0.052 0.000 2.555 350 S HA 0.385 4.850 4.470 -0.009 0.000 0.293 350 S C -0.890 173.673 174.600 -0.062 0.000 1.248 350 S CA -0.027 58.141 58.200 -0.052 0.000 1.096 350 S CB 0.593 63.761 63.200 -0.055 0.000 0.881 350 S HN 0.762 nan 8.310 nan 0.000 0.498 351 P HA -0.155 nan 4.420 nan 0.000 0.221 351 P C 1.204 178.467 177.300 -0.062 0.000 1.145 351 P CA 0.692 63.761 63.100 -0.052 0.000 0.795 351 P CB 0.171 31.849 31.700 -0.037 0.000 0.775 352 K N 0.515 120.878 120.400 -0.062 0.000 2.144 352 K HA -0.124 4.191 4.320 -0.009 0.000 0.209 352 K C 1.177 177.713 176.600 -0.106 0.000 1.047 352 K CA 1.436 57.681 56.287 -0.071 0.000 0.927 352 K CB -0.578 31.885 32.500 -0.062 0.000 0.716 352 K HN 0.173 nan 8.250 nan 0.000 0.454 353 A N 1.428 124.175 122.820 -0.121 0.000 2.893 353 A HA 0.425 4.739 4.320 -0.009 0.000 0.333 353 A C -0.777 176.713 177.584 -0.155 0.000 1.152 353 A CA -0.667 51.267 52.037 -0.171 0.000 0.782 353 A CB 0.546 19.426 19.000 -0.200 0.000 1.108 353 A HN 0.054 nan 8.150 nan 0.000 0.469 354 R N 1.138 121.553 120.500 -0.141 0.000 2.514 354 R HA 0.826 5.160 4.340 -0.009 0.000 0.301 354 R C -0.236 175.975 176.300 -0.147 0.000 0.962 354 R CA -0.216 55.814 56.100 -0.117 0.000 0.882 354 R CB 0.761 31.020 30.300 -0.067 0.000 1.143 354 R HN 0.739 nan 8.270 nan 0.000 0.452 355 R N 3.041 123.438 120.500 -0.171 0.000 3.015 355 R HA 0.563 4.897 4.340 -0.009 0.000 0.258 355 R C -1.068 175.137 176.300 -0.159 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 1.038 121.494 120.570 -0.191 0.000 2.447 356 I HA 0.316 4.480 4.170 -0.009 0.000 0.287 356 I C -0.916 175.142 176.117 -0.098 0.000 1.023 356 I CA -0.456 60.796 61.300 -0.080 0.000 1.083 356 I CB 1.780 39.806 38.000 0.043 0.000 1.245 356 I HN 0.686 nan 8.210 nan 0.000 0.434 357 E N 6.474 126.639 120.200 -0.059 0.000 2.114 357 E HA 0.389 4.734 4.350 -0.009 0.000 0.266 357 E C -1.149 175.471 176.600 0.033 0.000 0.896 357 E CA -0.487 55.967 56.400 0.090 0.000 0.750 357 E CB 1.776 31.555 29.700 0.131 0.000 1.121 357 E HN 0.405 nan 8.360 nan 0.000 0.413 358 V N 4.747 124.669 119.914 0.014 0.000 2.311 358 V HA 0.543 4.658 4.120 -0.009 0.000 0.275 358 V C -1.102 174.831 176.094 -0.268 0.000 1.022 358 V CA -0.661 61.573 62.300 -0.111 0.000 0.830 358 V CB 0.560 32.308 31.823 -0.125 0.000 1.012 358 V HN 0.567 nan 8.190 nan 0.000 0.452 359 R N 6.555 126.911 120.500 -0.240 0.000 2.255 359 R HA 0.771 5.106 4.340 -0.009 0.000 0.326 359 R C -0.103 176.199 176.300 0.003 0.000 0.986 359 R CA -0.108 55.852 56.100 -0.233 0.000 0.847 359 R CB 0.738 30.675 30.300 -0.604 0.000 1.111 359 R HN 0.918 nan 8.270 nan 0.000 0.452 360 F N -2.450 117.554 119.950 0.090 0.000 2.093 360 F HA 0.257 4.778 4.527 -0.010 0.000 0.443 360 F C -2.376 173.458 175.800 0.058 0.000 0.870 360 F CA -0.910 57.133 58.000 0.072 0.000 0.787 360 F CB -0.438 38.601 39.000 0.065 0.000 1.238 360 F HN 0.253 nan 8.300 nan 0.000 0.522 361 P HA 0.192 nan 4.420 nan 0.000 0.265 361 P C -1.236 176.134 177.300 0.116 0.000 1.187 361 P CA 0.767 63.948 63.100 0.135 0.000 0.766 361 P CB 0.642 32.336 31.700 -0.011 0.000 0.820 362 D N 1.849 122.299 120.400 0.084 0.000 2.619 362 D HA 0.290 4.925 4.640 -0.009 0.000 0.241 362 D C -2.152 174.185 176.300 0.061 0.000 1.087 362 D CA -2.449 51.600 54.000 0.083 0.000 0.851 362 D CB 0.620 41.471 40.800 0.085 0.000 1.474 362 D HN 0.074 nan 8.370 nan 0.000 0.478 363 P HA -0.258 nan 4.420 nan 0.000 0.223 363 P C 0.723 178.047 177.300 0.041 0.000 1.138 363 P CA 1.150 64.306 63.100 0.094 0.000 0.787 363 P CB -0.099 31.795 31.700 0.323 0.000 0.752 364 A N -1.686 121.168 122.820 0.055 0.000 2.337 364 A HA 0.496 4.810 4.320 -0.009 0.000 0.227 364 A C 1.074 178.656 177.584 -0.003 0.000 1.259 364 A CA 0.193 52.257 52.037 0.045 0.000 0.870 364 A CB -0.265 18.782 19.000 0.079 0.000 0.927 364 A HN 0.271 nan 8.150 nan 0.000 0.497 365 A N 0.606 123.382 122.820 -0.072 0.000 2.330 365 A HA 0.579 4.894 4.320 -0.009 0.000 0.329 365 A C -0.562 176.910 177.584 -0.186 0.000 1.135 365 A CA -0.939 51.043 52.037 -0.092 0.000 0.817 365 A CB 0.415 19.354 19.000 -0.102 0.000 1.269 365 A HN 0.392 nan 8.150 nan 0.000 0.469 366 N N 2.177 120.796 118.700 -0.136 0.000 2.431 366 N HA 0.216 4.951 4.740 -0.009 0.000 0.265 366 N C -2.525 172.730 175.510 -0.424 0.000 1.184 366 N CA -1.865 51.054 53.050 -0.219 0.000 0.943 366 N CB 0.169 38.609 38.487 -0.078 0.000 1.080 366 N HN 0.184 nan 8.380 nan 0.000 0.477 367 P HA -0.225 nan 4.420 nan 0.000 0.218 367 P C 0.739 177.513 177.300 -0.876 0.000 1.150 367 P CA 1.488 63.887 63.100 -1.168 0.000 0.841 367 P CB -0.041 31.146 31.700 -0.854 0.000 0.784 368 Y N -0.686 119.431 120.300 -0.305 0.000 2.034 368 Y HA -0.229 4.316 4.550 -0.009 0.000 0.269 368 Y C 2.526 178.340 175.900 -0.143 0.000 1.125 368 Y CA 0.610 58.623 58.100 -0.146 0.000 1.097 368 Y CB -1.308 37.098 38.460 -0.091 0.000 0.978 368 Y HN -0.194 nan 8.280 nan 0.000 0.480 369 L N -0.599 120.655 121.223 0.052 0.000 1.971 369 L HA -0.340 3.994 4.340 -0.009 0.000 0.215 369 L C 2.835 179.722 176.870 0.029 0.000 1.072 369 L CA 1.526 56.407 54.840 0.069 0.000 0.758 369 L CB -1.296 40.772 42.059 0.014 0.000 0.889 369 L HN 0.548 nan 8.230 nan 0.000 0.433 370 C N 0.617 119.838 119.300 -0.132 0.000 2.359 370 C HA -0.281 4.173 4.460 -0.009 0.000 0.277 370 C C 2.758 177.718 174.990 -0.049 0.000 1.192 370 C CA 1.220 60.145 59.018 -0.154 0.000 1.759 370 C CB -1.138 26.373 27.740 -0.381 0.000 2.038 370 C HN 0.432 nan 8.230 nan 0.000 0.448 371 F N 1.503 121.324 119.950 -0.216 0.000 2.043 371 F HA -0.178 4.343 4.527 -0.009 0.000 0.297 371 F C 2.748 178.487 175.800 -0.101 0.000 1.121 371 F CA 1.319 58.995 58.000 -0.540 0.000 1.199 371 F CB -1.006 37.437 39.000 -0.928 0.000 0.968 371 F HN 0.421 nan 8.300 nan 0.000 0.478 372 A N 0.720 123.651 122.820 0.185 0.000 1.859 372 A HA -0.329 3.986 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 2.647 54.813 52.037 0.214 0.000 0.661 372 A CB -1.586 17.487 19.000 0.122 0.000 0.842 372 A HN 0.400 nan 8.150 nan 0.000 0.455 373 A N -1.304 121.702 122.820 0.310 0.000 1.927 373 A HA -0.131 4.183 4.320 -0.009 0.000 0.220 373 A C 2.104 179.899 177.584 0.352 0.000 1.185 373 A CA 2.018 54.228 52.037 0.288 0.000 0.639 373 A CB -0.649 18.449 19.000 0.164 0.000 0.820 373 A HN 0.489 nan 8.150 nan 0.000 0.451 374 L N -0.421 121.018 121.223 0.361 0.000 1.956 374 L HA -0.190 4.144 4.340 -0.009 0.000 0.216 374 L C 2.509 179.638 176.870 0.432 0.000 1.073 374 L CA 2.009 57.110 54.840 0.435 0.000 0.762 374 L CB -1.294 41.112 42.059 0.578 0.000 0.889 374 L HN 0.512 nan 8.230 nan 0.000 0.433 375 L N -1.136 120.416 121.223 0.548 0.000 1.951 375 L HA -0.326 4.008 4.340 -0.009 0.000 0.222 375 L C 2.616 179.661 176.870 0.292 0.000 1.078 375 L CA 2.083 57.226 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 -0.457 119.302 119.600 0.265 0.000 2.146 376 M HA -0.298 4.177 4.480 -0.009 0.000 0.251 376 M C 2.247 178.705 176.300 0.264 0.000 1.083 376 M CA 2.294 57.700 55.300 0.176 0.000 1.076 376 M CB -1.567 31.109 32.600 0.127 0.000 1.332 376 M HN 0.540 nan 8.290 nan 0.000 0.400 377 A N -0.806 122.211 122.820 0.328 0.000 1.831 377 A HA 0.147 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 1.753 53.917 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 0.661 109.289 108.800 -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 1.379 175.834 174.900 -0.742 0.000 1.124 378 G CA 2.395 46.764 45.100 -1.219 0.000 0.747 378 G HN 1.041 nan 8.290 nan 0.000 0.644 379 L N -0.229 120.877 121.223 -0.195 0.000 2.162 379 L HA 0.285 4.620 4.340 -0.009 0.000 0.205 379 L C 1.981 178.927 176.870 0.126 0.000 1.086 379 L CA 2.144 57.052 54.840 0.112 0.000 0.778 379 L CB -1.299 40.933 42.059 0.287 0.000 0.928 379 L HN 0.253 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 4.491 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 -0.255 40.677 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 1.620 176.662 174.900 0.236 0.000 1.215 381 G CA 0.414 45.593 45.100 0.131 0.000 0.805 381 G HN 0.275 nan 8.290 nan 0.000 0.537 382 I N 0.827 121.523 120.570 0.211 0.000 2.147 382 I HA -0.183 3.982 4.170 -0.009 0.000 0.245 382 I C 2.404 178.548 176.117 0.045 0.000 1.059 382 I CA 1.482 62.897 61.300 0.192 0.000 1.320 382 I CB -0.433 37.685 38.000 0.198 0.000 1.021 382 I HN 0.147 nan 8.210 nan 0.000 0.415 383 K N 1.118 121.575 120.400 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 0.452 56.782 56.287 0.073 0.000 1.019 383 K CB -0.749 31.823 32.500 0.119 0.000 1.182 383 K HN 0.456 nan 8.250 nan 0.000 0.677 384 N N 2.328 121.085 118.700 0.094 0.000 2.381 384 N HA -0.096 4.638 4.740 -0.009 0.000 0.288 384 N C 0.237 175.840 175.510 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 38.554 38.487 0.088 0.000 1.351 384 N HN 0.450 nan 8.380 nan 0.000 0.488 385 K N 1.776 122.282 120.400 0.176 0.000 1.783 385 K HA -0.346 3.969 4.320 -0.009 0.000 0.115 385 K C 0.085 177.005 176.600 0.534 0.000 1.071 385 K CA 1.306 57.825 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 0.952 121.673 120.570 0.252 0.000 8.150 386 I HA -0.183 3.981 4.170 -0.009 0.000 0.126 386 I C -0.873 175.215 176.117 -0.049 0.000 1.852 386 I CA 1.652 63.010 61.300 0.098 0.000 2.037 386 I CB -0.236 37.820 38.000 0.094 0.000 3.778 386 I HN 0.743 nan 8.210 nan 0.000 0.169 387 H N 8.866 127.834 119.070 -0.170 0.000 3.096 387 H HA 0.357 4.908 4.556 -0.009 0.000 0.335 387 H C -2.148 173.098 175.328 -0.138 0.000 0.990 387 H CA -1.299 54.587 56.048 -0.270 0.000 1.393 387 H CB 1.929 31.531 29.762 -0.267 0.000 1.742 387 H HN 0.388 nan 8.280 nan 0.000 0.501 388 P HA -0.262 nan 4.420 nan 0.000 0.221 388 P C 0.888 177.972 177.300 -0.360 0.000 1.107 388 P CA 2.599 65.489 63.100 -0.349 0.000 0.986 388 P CB 0.069 31.557 31.700 -0.353 0.000 0.774 389 G N -1.312 106.999 108.800 -0.816 0.000 2.464 389 G HA2 -0.131 3.823 3.960 -0.009 0.000 0.216 389 G HA3 -0.131 3.823 3.960 -0.009 0.000 0.216 389 G C -0.885 173.946 174.900 -0.115 0.000 1.186 389 G CA 0.012 44.947 45.100 -0.275 0.000 1.010 389 G HN 0.417 nan 8.290 nan 0.000 0.585 390 E N 2.451 122.560 120.200 -0.151 0.000 2.280 390 E HA 0.634 4.978 4.350 -0.009 0.000 0.264 390 E C -1.625 174.582 176.600 -0.654 0.000 1.064 390 E CA -1.143 55.096 56.400 -0.268 0.000 0.900 390 E CB 1.050 30.622 29.700 -0.212 0.000 1.123 390 E HN 0.482 nan 8.360 nan 0.000 0.418 391 P HA 0.050 nan 4.420 nan 0.000 0.277 391 P C 0.218 177.220 177.300 -0.497 0.000 1.271 391 P CA -0.425 62.037 63.100 -1.065 0.000 0.795 391 P CB 0.816 32.163 31.700 -0.589 0.000 1.101 392 M N 0.648 120.034 119.600 -0.356 0.000 2.214 392 M HA -0.079 4.396 4.480 -0.009 0.000 0.257 392 M C 0.452 176.677 176.300 -0.125 0.000 1.125 392 M CA 1.923 57.108 55.300 -0.192 0.000 1.099 392 M CB -2.092 30.434 32.600 -0.123 0.000 1.209 392 M HN 0.426 nan 8.290 nan 0.000 0.448 393 D N -0.595 119.764 120.400 -0.068 0.000 2.978 393 D HA -0.175 4.460 4.640 -0.009 0.000 0.205 393 D C -0.404 175.861 176.300 -0.058 0.000 1.093 393 D CA 0.995 54.974 54.000 -0.035 0.000 1.006 393 D CB -1.030 39.758 40.800 -0.021 0.000 1.116 393 D HN 0.407 nan 8.370 nan 0.000 0.419 394 K N 0.420 120.771 120.400 -0.080 0.000 2.752 394 K HA 0.257 4.572 4.320 -0.009 0.000 0.199 394 K C -0.625 175.908 176.600 -0.112 0.000 1.069 394 K CA -0.734 55.482 56.287 -0.118 0.000 1.033 394 K CB 0.953 33.378 32.500 -0.124 0.000 1.229 394 K HN 0.032 nan 8.250 nan 0.000 0.572 395 N N 2.658 121.305 118.700 -0.089 0.000 2.359 395 N HA -0.106 4.628 4.740 -0.009 0.000 0.261 395 N C 1.374 176.897 175.510 0.023 0.000 1.267 395 N CA 0.094 53.146 53.050 0.003 0.000 0.864 395 N CB 0.441 38.989 38.487 0.100 0.000 1.063 395 N HN 0.602 nan 8.380 nan 0.000 0.474 396 L N 5.820 127.093 121.223 0.084 0.000 2.645 396 L HA -0.449 3.886 4.340 -0.009 0.000 0.241 396 L C 1.430 178.390 176.870 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 40.892 42.059 0.164 0.000 1.505 396 L HN 0.968 nan 8.230 nan 0.000 0.393 397 Y N 0.737 121.061 120.300 0.041 0.000 3.091 397 Y HA -0.290 4.254 4.550 -0.009 0.000 0.217 397 Y C -0.578 175.331 175.900 0.015 0.000 1.070 397 Y CA 0.397 58.514 58.100 0.029 0.000 1.389 397 Y CB -1.642 36.842 38.460 0.040 0.000 1.135 397 Y HN 0.435 nan 8.280 nan 0.000 0.684 398 D N 2.733 123.234 120.400 0.168 0.000 2.392 398 D HA 0.190 4.824 4.640 -0.009 0.000 0.228 398 D C 0.365 176.708 176.300 0.072 0.000 1.074 398 D CA -0.340 53.717 54.000 0.095 0.000 0.838 398 D CB 1.433 42.235 40.800 0.004 0.000 1.067 398 D HN 0.491 nan 8.370 nan 0.000 0.511 399 L N 4.394 125.664 121.223 0.078 0.000 4.037 399 L HA -0.249 4.085 4.340 -0.009 0.000 0.495 399 L C -1.583 175.311 176.870 0.041 0.000 1.050 399 L CA 0.139 55.009 54.840 0.050 0.000 0.670 399 L CB -0.839 41.239 42.059 0.032 0.000 1.178 399 L HN 0.277 nan 8.230 nan 0.000 0.733 400 P HA -0.360 nan 4.420 nan 0.000 0.231 400 P C -1.349 175.968 177.300 0.028 0.000 0.982 400 P CA 3.265 66.389 63.100 0.040 0.000 1.072 400 P CB -1.483 30.233 31.700 0.027 0.000 0.706 401 P HA -0.123 nan 4.420 nan 0.000 0.206 401 P C 0.698 178.005 177.300 0.011 0.000 1.085 401 P CA 0.789 63.896 63.100 0.010 0.000 0.746 401 P CB -0.496 31.208 31.700 0.007 0.000 0.586 402 E N -0.027 120.178 120.200 0.008 0.000 2.405 402 E HA -0.318 4.027 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 1.001 57.404 56.400 0.005 0.000 0.716 402 E CB -1.003 28.704 29.700 0.012 0.000 1.228 402 E HN 0.353 nan 8.360 nan 0.000 0.393 403 E N -4.550 115.649 120.200 -0.003 0.000 3.760 403 E HA -0.377 3.967 4.350 -0.009 0.000 0.317 403 E C 1.076 177.671 176.600 -0.008 0.000 0.730 403 E CA 1.515 57.910 56.400 -0.008 0.000 1.106 403 E CB -1.967 27.725 29.700 -0.013 0.000 1.574 403 E HN 0.586 nan 8.360 nan 0.000 0.451 404 A N 1.386 124.205 122.820 -0.001 0.000 1.978 404 A HA -0.242 4.073 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 2.471 54.511 52.037 0.005 0.000 0.636 404 A CB -0.528 18.485 19.000 0.023 0.000 0.810 404 A HN 0.489 nan 8.150 nan 0.000 0.448 405 K N -0.080 120.324 120.400 0.008 0.000 2.097 405 K HA -0.098 4.217 4.320 -0.009 0.000 0.205 405 K C 1.837 178.435 176.600 -0.003 0.000 1.050 405 K CA 1.444 57.733 56.287 0.005 0.000 0.938 405 K CB -0.262 32.239 32.500 0.003 0.000 0.718 405 K HN 0.431 nan 8.250 nan 0.000 0.442 406 E N 1.191 121.387 120.200 -0.007 0.000 2.072 406 E HA -0.138 4.206 4.350 -0.009 0.000 0.191 406 E C 0.550 177.140 176.600 -0.017 0.000 0.985 406 E CA 0.252 56.644 56.400 -0.013 0.000 0.801 406 E CB 0.004 29.695 29.700 -0.015 0.000 0.750 406 E HN 0.310 nan 8.360 nan 0.000 0.452 407 I N 3.165 123.725 120.570 -0.017 0.000 2.989 407 I HA -0.103 4.061 4.170 -0.009 0.000 0.311 407 I C -2.053 174.053 176.117 -0.019 0.000 1.221 407 I CA -0.983 60.305 61.300 -0.021 0.000 1.449 407 I CB 0.062 38.053 38.000 -0.015 0.000 1.325 407 I HN -0.042 nan 8.210 nan 0.000 0.557 408 P HA 0.052 nan 4.420 nan 0.000 0.263 408 P C -0.854 176.433 177.300 -0.021 0.000 1.195 408 P CA 0.133 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 1.547 121.331 119.800 -0.025 0.000 2.348 409 Q HA 0.237 4.571 4.340 -0.009 0.000 0.271 409 Q C 0.309 176.278 176.000 -0.052 0.000 1.067 409 Q CA -0.930 54.859 55.803 -0.024 0.000 0.839 409 Q CB 2.047 30.779 28.738 -0.010 0.000 1.354 409 Q HN 0.107 nan 8.270 nan 0.000 0.447 410 V N 1.798 121.672 119.914 -0.066 0.000 3.488 410 V HA -0.065 4.049 4.120 -0.009 0.000 0.286 410 V C 0.813 176.842 176.094 -0.108 0.000 1.206 410 V CA 1.559 63.761 62.300 -0.162 0.000 1.238 410 V CB -1.728 29.968 31.823 -0.211 0.000 1.004 410 V HN 0.940 nan 8.190 nan 0.000 0.445 411 A N -0.313 122.474 122.820 -0.055 0.000 2.816 411 A HA -0.174 4.140 4.320 -0.009 0.000 0.270 411 A C 1.205 178.795 177.584 0.009 0.000 1.413 411 A CA 0.648 52.669 52.037 -0.027 0.000 0.866 411 A CB -2.269 16.718 19.000 -0.021 0.000 1.032 411 A HN 1.610 nan 8.150 nan 0.000 0.642 412 G N -0.705 108.126 108.800 0.052 0.000 2.115 412 G HA2 0.475 4.430 3.960 -0.009 0.000 0.244 412 G HA3 0.475 4.430 3.960 -0.009 0.000 0.244 412 G C 0.457 175.242 174.900 -0.192 0.000 1.105 412 G CA 1.112 46.281 45.100 0.116 0.000 0.893 412 G HN 2.103 nan 8.290 nan 0.000 0.443 413 S N 1.419 116.648 115.700 -0.786 0.000 3.573 413 S HA -0.171 4.293 4.470 -0.009 0.000 0.853 413 S C 0.954 174.966 174.600 -0.980 0.000 0.417 413 S CA 0.031 57.651 58.200 -0.966 0.000 1.418 413 S CB -1.561 61.431 63.200 -0.348 0.000 0.841 413 S HN 1.054 nan 8.310 nan 0.000 1.109 414 L N 1.840 122.329 121.223 -1.223 0.000 2.199 414 L HA -0.406 3.929 4.340 -0.009 0.000 0.248 414 L C 2.576 179.316 176.870 -0.217 0.000 1.116 414 L CA 2.873 57.456 54.840 -0.428 0.000 0.843 414 L CB -0.507 41.529 42.059 -0.038 0.000 0.961 414 L HN 0.978 nan 8.230 nan 0.000 0.441 415 E N -0.411 119.697 120.200 -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 2.586 58.930 56.400 -0.093 0.000 0.964 415 E CB -0.427 29.222 29.700 -0.086 0.000 0.827 415 E HN 0.623 nan 8.360 nan 0.000 0.476 416 E N -0.314 119.808 120.200 -0.130 0.000 2.048 416 E HA -0.315 4.029 4.350 -0.009 0.000 0.202 416 E C 2.007 178.566 176.600 -0.067 0.000 1.021 416 E CA 1.806 58.143 56.400 -0.105 0.000 0.825 416 E CB -0.445 29.172 29.700 -0.139 0.000 0.756 416 E HN 0.430 nan 8.360 nan 0.000 0.454 417 A N 1.279 124.044 122.820 -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 -0.869 18.195 19.000 0.107 0.000 0.822 417 A HN 0.424 nan 8.150 nan 0.000 0.444 418 L N -0.574 120.670 121.223 0.035 0.000 1.997 418 L HA -0.310 4.024 4.340 -0.009 0.000 0.216 418 L C 2.384 179.281 176.870 0.045 0.000 1.074 418 L CA 2.539 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 -0.240 118.470 118.700 0.017 0.000 2.005 419 N HA -0.217 4.517 4.740 -0.009 0.000 0.199 419 N C 1.828 177.358 175.510 0.032 0.000 1.054 419 N CA 1.995 55.054 53.050 0.016 0.000 0.864 419 N CB -0.481 38.004 38.487 -0.005 0.000 1.063 419 N HN 0.399 nan 8.380 nan 0.000 0.428 420 A N 1.173 124.013 122.820 0.033 0.000 1.887 420 A HA -0.305 4.009 4.320 -0.009 0.000 0.225 420 A C 2.220 179.850 177.584 0.078 0.000 1.464 420 A CA 2.300 54.368 52.037 0.052 0.000 0.717 420 A CB -1.461 17.573 19.000 0.056 0.000 0.848 420 A HN 0.439 nan 8.150 nan 0.000 0.477 421 L N -0.834 120.440 121.223 0.086 0.000 2.051 421 L HA -0.290 4.044 4.340 -0.009 0.000 0.214 421 L C 2.325 179.225 176.870 0.051 0.000 1.076 421 L CA 2.637 57.523 54.840 0.078 0.000 0.758 421 L CB -0.476 41.627 42.059 0.074 0.000 0.890 421 L HN 0.634 nan 8.230 nan 0.000 0.433 422 D N -0.660 119.769 120.400 0.050 0.000 2.158 422 D HA -0.214 4.420 4.640 -0.009 0.000 0.197 422 D C 1.904 178.226 176.300 0.037 0.000 0.995 422 D CA 1.563 55.585 54.000 0.037 0.000 0.846 422 D CB 0.114 40.933 40.800 0.031 0.000 0.941 422 D HN 0.252 nan 8.370 nan 0.000 0.456 423 L N 0.212 121.465 121.223 0.050 0.000 2.145 423 L HA 0.072 4.407 4.340 -0.009 0.000 0.201 423 L C 2.080 179.003 176.870 0.089 0.000 1.075 423 L CA 1.026 55.901 54.840 0.058 0.000 0.773 423 L CB -0.888 41.202 42.059 0.052 0.000 0.936 423 L HN -0.030 nan 8.230 nan 0.000 0.451 424 D N -0.294 120.185 120.400 0.132 0.000 2.221 424 D HA -0.170 4.465 4.640 -0.009 0.000 0.204 424 D C 1.738 178.152 176.300 0.190 0.000 0.982 424 D CA 0.287 54.431 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 0.650 121.172 120.500 0.037 0.000 2.373 425 R HA -0.296 4.038 4.340 -0.009 0.000 0.175 425 R C 1.741 177.934 176.300 -0.178 0.000 0.903 425 R CA 1.739 57.787 56.100 -0.086 0.000 0.256 425 R CB -1.556 28.731 30.300 -0.021 0.000 0.628 425 R HN 0.302 nan 8.270 nan 0.000 0.234 426 E N -0.216 119.964 120.200 -0.033 0.000 2.223 426 E HA -0.250 4.094 4.350 -0.009 0.000 0.249 426 E C 1.835 178.370 176.600 -0.109 0.000 1.008 426 E CA 2.175 58.572 56.400 -0.006 0.000 0.975 426 E CB -1.118 28.652 29.700 0.116 0.000 0.901 426 E HN 0.610 nan 8.360 nan 0.000 0.537 427 F N 0.093 119.964 119.950 -0.133 0.000 2.304 427 F HA -0.215 4.306 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 0.821 58.710 58.000 -0.185 0.000 1.389 427 F CB -0.247 38.485 39.000 -0.446 0.000 1.081 427 F HN 0.027 nan 8.300 nan 0.000 0.538 428 L N 0.917 121.377 121.223 -1.270 0.000 2.062 428 L HA 0.037 4.371 4.340 -0.009 0.000 0.202 428 L C 2.575 179.303 176.870 -0.237 0.000 1.079 428 L CA 1.442 55.739 54.840 -0.907 0.000 0.755 428 L CB -1.598 39.743 42.059 -1.196 0.000 0.913 428 L HN 0.122 nan 8.230 nan 0.000 0.445 429 K N -0.019 120.258 120.400 -0.205 0.000 2.242 429 K HA -0.146 4.169 4.320 -0.009 0.000 0.206 429 K C 0.681 177.256 176.600 -0.042 0.000 1.045 429 K CA 0.952 57.206 56.287 -0.054 0.000 0.930 429 K CB -0.197 32.264 32.500 -0.065 0.000 0.726 429 K HN 0.335 nan 8.250 nan 0.000 0.462 430 A N -0.058 122.710 122.820 -0.086 0.000 2.438 430 A HA 0.420 4.735 4.320 -0.009 0.000 0.280 430 A C 0.990 178.513 177.584 -0.102 0.000 1.160 430 A CA 0.483 52.496 52.037 -0.041 0.000 0.821 430 A CB -0.227 18.766 19.000 -0.012 0.000 1.101 430 A HN 0.512 nan 8.150 nan 0.000 0.515 431 G N 1.262 110.101 108.800 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 -1.388 107.416 108.800 0.006 0.000 2.278 432 G HA2 0.092 4.047 3.960 -0.009 0.000 0.210 432 G HA3 0.092 4.047 3.960 -0.009 0.000 0.210 432 G C 1.080 175.935 174.900 -0.075 0.000 1.000 432 G CA 1.151 46.248 45.100 -0.006 0.000 0.635 432 G HN 2.068 nan 8.290 nan 0.000 0.495 433 V N 1.657 121.492 119.914 -0.131 0.000 2.415 433 V HA 0.537 4.651 4.120 -0.009 0.000 0.252 433 V C -0.145 175.788 176.094 -0.268 0.000 1.043 433 V CA 0.735 62.863 62.300 -0.286 0.000 1.149 433 V CB -1.670 29.985 31.823 -0.280 0.000 1.143 433 V HN 1.084 nan 8.190 nan 0.000 0.478 434 F N 2.814 122.692 119.950 -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 37.564 39.000 -0.202 0.000 2.723 434 F HN 0.521 nan 8.300 nan 0.000 0.722 435 T N 2.743 117.375 114.554 0.131 0.000 2.874 435 T HA 0.244 4.588 4.350 -0.009 0.000 0.281 435 T C 1.009 175.765 174.700 0.093 0.000 0.994 435 T CA -0.501 61.650 62.100 0.084 0.000 1.015 435 T CB 1.352 70.258 68.868 0.063 0.000 1.028 435 T HN 0.451 nan 8.240 nan 0.000 0.523 436 D N 0.735 121.170 120.400 0.060 0.000 2.087 436 D HA -0.119 4.515 4.640 -0.009 0.000 0.192 436 D C 2.040 178.376 176.300 0.060 0.000 0.993 436 D CA 1.181 55.209 54.000 0.047 0.000 0.828 436 D CB -0.051 40.772 40.800 0.038 0.000 0.968 436 D HN 0.490 nan 8.370 nan 0.000 0.448 437 E N 0.911 121.150 120.200 0.065 0.000 2.081 437 E HA -0.322 4.023 4.350 -0.009 0.000 0.235 437 E C 2.044 178.697 176.600 0.089 0.000 1.043 437 E CA 1.383 57.825 56.400 0.069 0.000 0.924 437 E CB -1.052 28.692 29.700 0.073 0.000 0.821 437 E HN 0.233 nan 8.360 nan 0.000 0.517 438 A N 1.982 124.866 122.820 0.106 0.000 1.883 438 A HA -0.329 3.985 4.320 -0.009 0.000 0.232 438 A C 2.320 180.013 177.584 0.182 0.000 1.671 438 A CA 2.820 54.949 52.037 0.152 0.000 0.748 438 A CB -1.206 17.914 19.000 0.201 0.000 0.850 438 A HN 0.356 nan 8.150 nan 0.000 0.488 439 I N -0.314 120.346 120.570 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 0.125 0.000 1.046 439 I CA 2.437 63.780 61.300 0.072 0.000 1.306 439 I CB -1.688 36.302 38.000 -0.016 0.000 1.023 439 I HN 0.411 nan 8.210 nan 0.000 0.399 440 D N 0.997 121.449 120.400 0.087 0.000 2.157 440 D HA -0.192 4.443 4.640 -0.009 0.000 0.197 440 D C 2.177 178.523 176.300 0.078 0.000 0.995 440 D CA 1.901 55.943 54.000 0.070 0.000 0.860 440 D CB -0.590 40.241 40.800 0.050 0.000 1.016 440 D HN 0.336 nan 8.370 nan 0.000 0.452 441 A N 0.335 123.197 122.820 0.070 0.000 1.906 441 A HA -0.336 3.978 4.320 -0.009 0.000 0.222 441 A C 2.242 179.866 177.584 0.068 0.000 1.282 441 A CA 2.553 54.619 52.037 0.049 0.000 0.675 441 A CB -1.618 17.408 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 4.209 4.550 -0.009 0.000 0.255 442 Y C 2.245 178.154 175.900 0.016 0.000 1.125 442 Y CA 2.194 60.309 58.100 0.026 0.000 1.085 442 Y CB -0.390 38.095 38.460 0.041 0.000 0.957 442 Y HN 0.341 nan 8.280 nan 0.000 0.484 443 I N 0.632 121.254 120.570 0.087 0.000 2.345 443 I HA -0.517 3.647 4.170 -0.009 0.000 0.228 443 I C 2.690 178.729 176.117 -0.130 0.000 0.960 443 I CA 2.131 63.412 61.300 -0.032 0.000 1.262 443 I CB -2.045 35.989 38.000 0.057 0.000 0.969 443 I HN 0.552 nan 8.210 nan 0.000 0.385 444 A N 0.441 123.225 122.820 -0.059 0.000 2.001 444 A HA -0.266 4.048 4.320 -0.009 0.000 0.224 444 A C 2.392 179.923 177.584 -0.088 0.000 1.203 444 A CA 2.283 54.287 52.037 -0.054 0.000 0.667 444 A CB -0.971 18.013 19.000 -0.026 0.000 0.823 444 A HN 0.515 nan 8.150 nan 0.000 0.473 445 L N -1.804 119.334 121.223 -0.142 0.000 2.004 445 L HA -0.127 4.207 4.340 -0.009 0.000 0.205 445 L C 2.795 179.562 176.870 -0.173 0.000 1.089 445 L CA 1.065 55.811 54.840 -0.155 0.000 0.756 445 L CB -0.458 41.488 42.059 -0.188 0.000 0.900 445 L HN 0.264 nan 8.230 nan 0.000 0.440 446 R N 0.063 120.390 120.500 -0.289 0.000 2.153 446 R HA -0.243 4.091 4.340 -0.009 0.000 0.252 446 R C 2.047 178.276 176.300 -0.119 0.000 1.158 446 R CA 1.208 57.176 56.100 -0.220 0.000 0.975 446 R CB -1.307 28.814 30.300 -0.298 0.000 0.871 446 R HN 0.218 nan 8.270 nan 0.000 0.450 447 R N 1.309 121.741 120.500 -0.114 0.000 2.113 447 R HA -0.130 4.204 4.340 -0.009 0.000 0.231 447 R C 2.107 178.376 176.300 -0.052 0.000 1.129 447 R CA 2.031 58.092 56.100 -0.066 0.000 0.915 447 R CB -0.752 29.517 30.300 -0.053 0.000 0.837 447 R HN 0.482 nan 8.270 nan 0.000 0.430 448 E N 0.175 120.345 120.200 -0.051 0.000 2.082 448 E HA -0.302 4.043 4.350 -0.009 0.000 0.215 448 E C 1.860 178.441 176.600 -0.031 0.000 1.048 448 E CA 2.231 58.609 56.400 -0.036 0.000 0.869 448 E CB -0.306 29.373 29.700 -0.035 0.000 0.773 448 E HN 0.550 nan 8.360 nan 0.000 0.466 449 E N 0.777 120.955 120.200 -0.036 0.000 2.048 449 E HA -0.291 4.054 4.350 -0.009 0.000 0.202 449 E C 2.017 178.605 176.600 -0.019 0.000 1.021 449 E CA 1.636 58.022 56.400 -0.025 0.000 0.825 449 E CB -0.404 29.282 29.700 -0.025 0.000 0.756 449 E HN 0.303 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 1.503 177.792 176.300 -0.018 0.000 1.004 450 D CA 1.976 55.965 54.000 -0.018 0.000 0.860 450 D CB -0.051 40.734 40.800 -0.026 0.000 0.931 450 D HN 0.084 nan 8.370 nan 0.000 0.448 451 D N -0.735 119.653 120.400 -0.020 0.000 2.077 451 D HA -0.148 4.486 4.640 -0.009 0.000 0.197 451 D C 2.053 178.347 176.300 -0.011 0.000 0.983 451 D CA 1.214 55.204 54.000 -0.016 0.000 0.841 451 D CB -0.616 40.174 40.800 -0.017 0.000 0.992 451 D HN 0.157 nan 8.370 nan 0.000 0.450 452 R N 1.034 121.528 120.500 -0.010 0.000 2.159 452 R HA -0.201 4.134 4.340 -0.009 0.000 0.252 452 R C 1.997 178.294 176.300 -0.005 0.000 1.144 452 R CA 1.704 57.800 56.100 -0.006 0.000 0.961 452 R CB -0.915 29.381 30.300 -0.006 0.000 0.877 452 R HN 0.102 nan 8.270 nan 0.000 0.444 453 V N 1.057 120.966 119.914 -0.008 0.000 2.255 453 V HA -0.300 3.814 4.120 -0.009 0.000 0.247 453 V C 2.454 178.549 176.094 0.002 0.000 1.051 453 V CA 2.539 64.837 62.300 -0.004 0.000 1.018 453 V CB -0.634 31.187 31.823 -0.002 0.000 0.641 453 V HN 0.576 nan 8.190 nan 0.000 0.445 454 R N 0.185 120.683 120.500 -0.003 0.000 2.119 454 R HA 0.007 4.342 4.340 -0.009 0.000 0.222 454 R C 1.927 178.225 176.300 -0.003 0.000 1.088 454 R CA 1.365 57.463 56.100 -0.004 0.000 0.984 454 R CB -0.927 29.364 30.300 -0.015 0.000 0.884 454 R HN 0.365 nan 8.270 nan 0.000 0.447 455 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 0.116 176.421 176.300 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 32.407 32.600 0.001 0.000 1.385 455 M HN 0.031 nan 8.290 nan 0.000 0.417 456 T N 3.193 117.755 114.554 0.012 0.000 2.752 456 T HA 0.221 4.565 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 -1.127 60.987 62.100 0.023 0.000 1.112 456 T CB 0.160 69.038 68.868 0.017 0.000 0.884 456 T HN 0.101 nan 8.240 nan 0.000 0.525 457 P HA 0.111 nan 4.420 nan 0.000 0.271 457 P C -0.659 176.683 177.300 0.070 0.000 1.216 457 P CA -0.287 62.823 63.100 0.016 0.000 0.776 457 P CB 0.458 32.140 31.700 -0.030 0.000 0.881 458 H N 3.944 122.980 119.070 -0.057 0.000 2.489 458 H HA 0.193 4.744 4.556 -0.009 0.000 0.322 458 H C -1.337 173.994 175.328 0.006 0.000 1.091 458 H CA -1.918 54.117 56.048 -0.023 0.000 1.291 458 H CB 1.115 30.846 29.762 -0.052 0.000 1.436 458 H HN 0.231 nan 8.280 nan 0.000 0.480 459 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 -0.112 120.090 119.914 0.480 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 2.117 64.485 62.300 0.112 0.000 1.032 460 V CB -1.305 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 -0.285 4.059 4.350 -0.009 0.000 0.202 461 E C 1.979 178.488 176.600 -0.152 0.000 1.016 461 E CA 2.040 58.354 56.400 -0.143 0.000 0.817 461 E CB -0.302 29.269 29.700 -0.214 0.000 0.736 461 E HN 0.681 nan 8.360 nan 0.000 0.462 462 F N 0.958 120.960 119.950 0.087 0.000 2.134 462 F HA -0.173 4.349 4.527 -0.008 0.000 0.299 462 F C 2.518 178.326 175.800 0.014 0.000 1.097 462 F CA 0.805 58.860 58.000 0.092 0.000 1.264 462 F CB -0.093 38.930 39.000 0.039 0.000 1.001 462 F HN -0.041 nan 8.300 nan 0.000 0.479 463 E N 0.794 121.080 120.200 0.144 0.000 2.045 463 E HA -0.268 4.076 4.350 -0.009 0.000 0.212 463 E C 2.314 178.865 176.600 -0.083 0.000 1.039 463 E CA 2.227 58.641 56.400 0.023 0.000 0.860 463 E CB -0.722 28.971 29.700 -0.012 0.000 0.776 463 E HN 0.456 nan 8.360 nan 0.000 0.467 464 L N -2.018 119.076 121.223 -0.215 0.000 2.102 464 L HA -0.023 4.312 4.340 -0.009 0.000 0.202 464 L C 2.208 178.476 176.870 -1.002 0.000 1.076 464 L CA 1.334 55.820 54.840 -0.589 0.000 0.761 464 L CB -0.991 40.720 42.059 -0.581 0.000 0.921 464 L HN 0.023 nan 8.230 nan 0.000 0.444 465 Y N -0.854 119.469 120.300 0.038 0.000 2.523 465 Y HA -0.008 4.537 4.550 -0.009 0.000 0.279 465 Y C 2.444 178.406 175.900 0.104 0.000 1.139 465 Y CA -0.070 58.050 58.100 0.034 0.000 1.296 465 Y CB -0.770 37.667 38.460 -0.039 0.000 1.045 465 Y HN 0.147 nan 8.280 nan 0.000 0.538 466 Y N 0.583 120.944 120.300 0.102 0.000 2.026 466 Y HA -0.262 4.283 4.550 -0.008 0.000 0.253 466 Y C 1.817 177.791 175.900 0.123 0.000 1.098 466 Y CA 1.939 60.143 58.100 0.173 0.000 1.074 466 Y CB -0.561 38.030 38.460 0.219 0.000 0.971 466 Y HN -0.197 nan 8.280 nan 0.000 0.482 467 S N 1.025 116.929 115.700 0.341 0.000 4.027 467 S HA 0.175 4.639 4.470 -0.009 0.000 0.188 467 S C -0.233 174.414 174.600 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 62.043 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