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_I 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 1.213 123.842 122.820 -0.319 0.000 1.872 2 A HA 0.097 4.411 4.320 -0.009 0.000 0.214 2 A C 1.802 179.144 177.584 -0.403 0.000 1.187 2 A CA 1.756 53.318 52.037 -0.792 0.000 0.614 2 A CB -1.246 17.112 19.000 -1.070 0.000 0.826 2 A HN 0.813 nan 8.150 nan 0.000 0.442 3 E N -0.212 119.857 120.200 -0.218 0.000 2.136 3 E HA -0.287 4.057 4.350 -0.009 0.000 0.202 3 E C 1.725 178.289 176.600 -0.061 0.000 1.019 3 E CA 1.988 58.330 56.400 -0.098 0.000 0.819 3 E CB -0.683 28.994 29.700 -0.039 0.000 0.739 3 E HN 0.856 nan 8.360 nan 0.000 0.458 4 H N 0.519 119.513 119.070 -0.127 0.000 2.269 4 H HA -0.047 4.503 4.556 -0.009 0.000 0.299 4 H C 2.223 177.512 175.328 -0.064 0.000 1.058 4 H CA 1.965 57.965 56.048 -0.081 0.000 1.246 4 H CB -0.613 29.108 29.762 -0.068 0.000 1.376 4 H HN -0.061 nan 8.280 nan 0.000 0.503 5 V N 0.952 120.775 119.914 -0.152 0.000 2.257 5 V HA -0.371 3.743 4.120 -0.009 0.000 0.257 5 V C 2.808 178.799 176.094 -0.172 0.000 1.077 5 V CA 2.005 64.221 62.300 -0.139 0.000 1.063 5 V CB -0.886 30.872 31.823 -0.108 0.000 0.664 5 V HN 0.433 nan 8.190 nan 0.000 0.450 6 L N 0.291 121.409 121.223 -0.176 0.000 1.997 6 L HA -0.295 4.040 4.340 -0.009 0.000 0.227 6 L C 2.829 179.631 176.870 -0.113 0.000 1.087 6 L CA 3.238 58.014 54.840 -0.107 0.000 0.797 6 L CB -1.921 40.066 42.059 -0.120 0.000 0.902 6 L HN 0.795 nan 8.230 nan 0.000 0.441 7 T N -2.393 112.052 114.554 -0.181 0.000 2.502 7 T HA -0.378 3.967 4.350 -0.009 0.000 0.258 7 T C 1.909 176.519 174.700 -0.150 0.000 1.146 7 T CA 2.203 64.207 62.100 -0.160 0.000 1.208 7 T CB -0.666 68.126 68.868 -0.126 0.000 0.864 7 T HN 0.283 nan 8.240 nan 0.000 0.402 8 M N 0.103 119.549 119.600 -0.256 0.000 2.191 8 M HA -0.217 4.257 4.480 -0.009 0.000 0.246 8 M C 2.087 178.434 176.300 0.078 0.000 1.085 8 M CA 2.031 57.287 55.300 -0.074 0.000 1.063 8 M CB -0.515 32.001 32.600 -0.140 0.000 1.336 8 M HN 0.351 nan 8.290 nan 0.000 0.398 9 L N 0.512 121.738 121.223 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 56.810 54.840 0.036 0.000 0.752 9 L CB -1.183 40.895 42.059 0.031 0.000 0.896 9 L HN 0.492 nan 8.230 nan 0.000 0.433 10 N N -1.564 117.132 118.700 -0.006 0.000 2.432 10 N HA -0.101 4.634 4.740 -0.009 0.000 0.174 10 N C 1.605 177.080 175.510 -0.059 0.000 1.037 10 N CA 0.202 53.238 53.050 -0.023 0.000 0.892 10 N CB 0.070 38.539 38.487 -0.030 0.000 1.049 10 N HN 0.139 nan 8.380 nan 0.000 0.442 11 E N 1.447 121.591 120.200 -0.094 0.000 2.136 11 E HA -0.190 4.155 4.350 -0.009 0.000 0.202 11 E C 1.177 177.545 176.600 -0.387 0.000 1.019 11 E CA 1.571 57.812 56.400 -0.266 0.000 0.819 11 E CB -0.216 29.303 29.700 -0.301 0.000 0.739 11 E HN 0.577 nan 8.360 nan 0.000 0.458 12 H N -2.453 116.599 119.070 -0.029 0.000 2.827 12 H HA 0.212 4.763 4.556 -0.009 0.000 0.269 12 H C 0.739 176.055 175.328 -0.020 0.000 1.031 12 H CA 0.625 56.661 56.048 -0.021 0.000 1.202 12 H CB 1.270 31.021 29.762 -0.018 0.000 1.511 12 H HN -0.028 nan 8.280 nan 0.000 0.517 13 E N -0.087 120.152 120.200 0.064 0.000 3.859 13 E HA -0.220 4.124 4.350 -0.009 0.000 0.180 13 E C 0.370 176.982 176.600 0.020 0.000 1.098 13 E CA 1.349 57.765 56.400 0.028 0.000 2.483 13 E CB -1.116 28.602 29.700 0.030 0.000 1.694 13 E HN 0.219 nan 8.360 nan 0.000 0.488 14 V N 0.924 120.855 119.914 0.029 0.000 3.855 14 V HA -0.003 4.112 4.120 -0.009 0.000 0.547 14 V C -1.016 175.035 176.094 -0.072 0.000 0.694 14 V CA 1.844 64.143 62.300 -0.002 0.000 2.115 14 V CB 0.148 31.986 31.823 0.026 0.000 2.500 14 V HN 0.898 nan 8.190 nan 0.000 0.522 15 K N 4.415 124.730 120.400 -0.141 0.000 2.578 15 K HA 0.718 5.033 4.320 -0.009 0.000 0.269 15 K C -0.527 175.927 176.600 -0.245 0.000 0.941 15 K CA -0.095 55.947 56.287 -0.409 0.000 0.847 15 K CB 0.752 32.744 32.500 -0.846 0.000 1.397 15 K HN 1.897 nan 8.250 nan 0.000 0.422 16 F N -1.169 118.786 119.950 0.008 0.000 2.183 16 F HA -0.199 4.323 4.527 -0.009 0.000 0.318 16 F C -0.513 175.315 175.800 0.046 0.000 1.287 16 F CA -0.504 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 2.760 122.825 119.914 0.252 0.000 2.739 17 V HA 0.508 4.622 4.120 -0.009 0.000 0.293 17 V C -0.991 175.189 176.094 0.143 0.000 1.199 17 V CA 0.483 62.919 62.300 0.227 0.000 0.931 17 V CB 1.548 33.509 31.823 0.231 0.000 1.052 17 V HN 1.082 nan 8.190 nan 0.000 0.441 18 D N 5.377 125.650 120.400 -0.212 0.000 2.192 18 D HA -0.015 4.619 4.640 -0.009 0.000 0.054 18 D C 0.333 175.922 176.300 -1.185 0.000 1.440 18 D CA 0.352 53.569 54.000 -1.304 0.000 1.003 18 D CB -0.057 40.221 40.800 -0.869 0.000 2.941 18 D HN 1.389 nan 8.370 nan 0.000 0.201 19 L N 3.259 124.051 121.223 -0.717 0.000 3.819 19 L HA 0.021 4.355 4.340 -0.009 0.000 0.439 19 L C 0.159 176.817 176.870 -0.354 0.000 0.914 19 L CA 1.180 55.749 54.840 -0.451 0.000 0.756 19 L CB -0.909 40.940 42.059 -0.351 0.000 1.225 19 L HN 0.759 nan 8.230 nan 0.000 0.806 20 R N 3.392 123.810 120.500 -0.136 0.000 1.002 20 R HA -0.157 4.177 4.340 -0.009 0.000 0.430 20 R C -0.818 175.597 176.300 0.192 0.000 1.355 20 R CA 1.045 57.124 56.100 -0.034 0.000 1.047 20 R CB -1.321 28.847 30.300 -0.219 0.000 3.187 20 R HN 0.887 nan 8.270 nan 0.000 0.514 21 F N -0.679 119.267 119.950 -0.006 0.000 1.897 21 F HA 0.000 4.522 4.527 -0.009 0.000 0.235 21 F C 0.816 176.595 175.800 -0.036 0.000 1.286 21 F CA 0.026 58.012 58.000 -0.023 0.000 1.175 21 F CB 0.209 39.201 39.000 -0.015 0.000 2.109 21 F HN 0.542 nan 8.300 nan 0.000 0.103 22 T N 1.456 116.094 114.554 0.139 0.000 2.652 22 T HA 0.371 4.715 4.350 -0.009 0.000 0.319 22 T C -1.362 173.395 174.700 0.093 0.000 1.029 22 T CA 0.318 62.439 62.100 0.035 0.000 0.990 22 T CB 0.495 69.356 68.868 -0.011 0.000 1.098 22 T HN 0.459 nan 8.240 nan 0.000 0.520 23 D N -1.059 119.399 120.400 0.098 0.000 2.414 23 D HA 0.130 4.765 4.640 -0.009 0.000 0.187 23 D C -0.431 175.941 176.300 0.121 0.000 1.255 23 D CA -0.633 53.439 54.000 0.121 0.000 0.825 23 D CB -0.650 40.236 40.800 0.144 0.000 1.912 23 D HN 0.422 nan 8.370 nan 0.000 0.530 24 T N 1.569 116.182 114.554 0.098 0.000 2.636 24 T HA -0.039 4.306 4.350 -0.009 0.000 0.348 24 T C 1.555 176.319 174.700 0.107 0.000 1.076 24 T CA -0.347 61.807 62.100 0.090 0.000 1.064 24 T CB 0.644 69.555 68.868 0.071 0.000 0.995 24 T HN 0.318 nan 8.240 nan 0.000 0.547 25 K N 0.797 121.259 120.400 0.103 0.000 2.281 25 K HA -0.063 4.251 4.320 -0.009 0.000 0.203 25 K C 2.135 178.836 176.600 0.169 0.000 1.046 25 K CA 1.420 57.800 56.287 0.155 0.000 0.938 25 K CB -1.004 31.596 32.500 0.166 0.000 0.737 25 K HN 0.776 nan 8.250 nan 0.000 0.458 26 G N -0.147 108.721 108.800 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 0.044 174.985 174.900 0.068 0.000 1.243 26 G CA 0.072 45.227 45.100 0.093 0.000 0.859 26 G HN 0.097 nan 8.290 nan 0.000 0.574 27 K N -0.459 119.978 120.400 0.061 0.000 2.774 27 K HA 0.129 4.444 4.320 -0.009 0.000 0.283 27 K C -1.244 175.392 176.600 0.060 0.000 1.050 27 K CA -0.718 55.596 56.287 0.045 0.000 0.872 27 K CB 1.889 34.408 32.500 0.031 0.000 1.434 27 K HN 0.326 nan 8.250 nan 0.000 0.372 28 E N 1.831 122.069 120.200 0.064 0.000 2.168 28 E HA -0.250 4.094 4.350 -0.009 0.000 0.366 28 E C -1.122 175.513 176.600 0.060 0.000 0.676 28 E CA 1.528 57.973 56.400 0.074 0.000 1.332 28 E CB 0.324 30.080 29.700 0.093 0.000 0.549 28 E HN 0.317 nan 8.360 nan 0.000 0.403 29 Q N 1.424 121.262 119.800 0.063 0.000 2.522 29 Q HA 0.401 4.736 4.340 -0.009 0.000 0.285 29 Q C -1.192 174.842 176.000 0.057 0.000 0.982 29 Q CA -0.643 55.165 55.803 0.008 0.000 0.805 29 Q CB 1.966 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 -2.443 116.620 119.070 -0.012 0.000 2.990 30 H HA 0.871 5.421 4.556 -0.010 0.000 0.343 30 H C -1.490 173.785 175.328 -0.088 0.000 1.270 30 H CA -0.886 55.085 56.048 -0.129 0.000 1.118 30 H CB 1.072 30.626 29.762 -0.346 0.000 1.861 30 H HN 0.304 nan 8.280 nan 0.000 0.544 31 V N 0.798 120.842 119.914 0.215 0.000 3.012 31 V HA 0.530 4.644 4.120 -0.009 0.000 0.307 31 V C -0.662 175.438 176.094 0.010 0.000 1.166 31 V CA -0.652 61.786 62.300 0.231 0.000 0.974 31 V CB 2.409 34.379 31.823 0.245 0.000 1.040 31 V HN 1.068 nan 8.190 nan 0.000 0.428 32 T N 4.970 119.518 114.554 -0.009 0.000 2.797 32 T HA 0.630 4.974 4.350 -0.009 0.000 0.279 32 T C -0.652 174.066 174.700 0.030 0.000 0.991 32 T CA -0.376 61.675 62.100 -0.081 0.000 0.979 32 T CB 1.336 70.062 68.868 -0.236 0.000 0.943 32 T HN 0.286 nan 8.240 nan 0.000 0.444 33 I N 4.741 125.371 120.570 0.101 0.000 2.404 33 I HA 0.384 4.549 4.170 -0.009 0.000 0.293 33 I C -2.283 173.883 176.117 0.081 0.000 0.992 33 I CA -3.107 58.228 61.300 0.060 0.000 1.149 33 I CB 1.982 39.994 38.000 0.021 0.000 1.315 33 I HN 0.326 nan 8.210 nan 0.000 0.446 34 P HA 0.054 nan 4.420 nan 0.000 0.266 34 P C 0.546 177.665 177.300 -0.302 0.000 1.195 34 P CA -0.015 63.007 63.100 -0.130 0.000 0.768 34 P CB 0.621 32.078 31.700 -0.405 0.000 0.838 35 A N 3.840 126.485 122.820 -0.291 0.000 1.915 35 A HA -0.286 4.028 4.320 -0.009 0.000 0.220 35 A C 1.514 179.017 177.584 -0.134 0.000 1.198 35 A CA 2.313 54.241 52.037 -0.182 0.000 0.647 35 A CB -2.044 16.852 19.000 -0.174 0.000 0.825 35 A HN 0.808 nan 8.150 nan 0.000 0.456 36 H N -2.155 116.875 119.070 -0.068 0.000 4.542 36 H HA -0.049 4.501 4.556 -0.009 0.000 0.293 36 H C 1.448 176.718 175.328 -0.097 0.000 0.934 36 H CA 0.489 56.502 56.048 -0.060 0.000 0.795 36 H CB -0.472 29.262 29.762 -0.047 0.000 2.058 36 H HN 0.380 nan 8.280 nan 0.000 1.431 37 Q N -0.996 118.850 119.800 0.077 0.000 1.760 37 Q HA -0.250 4.084 4.340 -0.009 0.000 0.155 37 Q C 0.451 176.266 176.000 -0.308 0.000 0.873 37 Q CA 1.589 57.327 55.803 -0.109 0.000 1.619 37 Q CB -1.822 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 2.631 122.356 119.914 -0.315 0.000 2.686 38 V HA 0.194 4.309 4.120 -0.009 0.000 0.295 38 V C 1.102 177.259 176.094 0.105 0.000 1.055 38 V CA 0.950 63.058 62.300 -0.320 0.000 1.050 38 V CB 1.055 32.844 31.823 -0.056 0.000 0.984 38 V HN 0.706 nan 8.190 nan 0.000 0.482 39 N N 2.675 121.625 118.700 0.418 0.000 3.361 39 N HA 0.233 4.967 4.740 -0.009 0.000 0.153 39 N C -0.326 175.431 175.510 0.412 0.000 1.094 39 N CA -0.093 53.166 53.050 0.348 0.000 2.730 39 N CB -0.380 38.215 38.487 0.179 0.000 1.175 39 N HN 1.292 nan 8.380 nan 0.000 0.776 40 A N 0.054 123.284 122.820 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 1.392 53.679 52.037 0.416 0.000 0.038 40 A CB -1.285 17.847 19.000 0.221 0.000 3.966 40 A HN 0.932 nan 8.150 nan 0.000 0.547 41 E N 0.256 120.577 120.200 0.202 0.000 3.597 41 E HA -0.205 4.139 4.350 -0.009 0.000 0.153 41 E C 0.868 177.531 176.600 0.105 0.000 0.891 41 E CA 2.168 58.648 56.400 0.133 0.000 2.817 41 E CB -1.763 28.035 29.700 0.165 0.000 1.438 41 E HN 1.584 nan 8.360 nan 0.000 0.656 42 F N 0.762 120.719 119.950 0.011 0.000 2.027 42 F HA -0.246 4.275 4.527 -0.009 0.000 0.297 42 F C 2.094 177.741 175.800 -0.255 0.000 1.129 42 F CA 2.467 60.393 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 0.179 120.034 119.950 -0.158 0.000 2.269 43 F HA -0.146 4.375 4.527 -0.009 0.000 0.301 43 F C 2.256 177.949 175.800 -0.178 0.000 1.082 43 F CA 1.539 59.395 58.000 -0.240 0.000 1.360 43 F CB -0.306 38.661 39.000 -0.055 0.000 1.041 43 F HN 0.065 nan 8.300 nan 0.000 0.512 44 E N -0.248 119.964 120.200 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 0.654 57.060 56.400 0.010 0.000 0.905 44 E CB 0.104 29.836 29.700 0.052 0.000 0.884 44 E HN 0.564 nan 8.360 nan 0.000 0.491 45 E N -1.750 118.418 120.200 -0.053 0.000 2.572 45 E HA 0.379 4.723 4.350 -0.009 0.000 0.220 45 E C 0.933 177.485 176.600 -0.080 0.000 0.945 45 E CA 0.117 56.491 56.400 -0.045 0.000 1.070 45 E CB 0.810 30.509 29.700 -0.000 0.000 1.090 45 E HN 0.116 nan 8.360 nan 0.000 0.506 46 G N 1.281 109.976 108.800 -0.176 0.000 2.642 46 G HA2 -0.206 3.748 3.960 -0.009 0.000 0.231 46 G HA3 -0.206 3.748 3.960 -0.009 0.000 0.231 46 G C -0.780 174.098 174.900 -0.036 0.000 1.338 46 G CA -0.240 44.715 45.100 -0.241 0.000 0.883 46 G HN 0.078 nan 8.290 nan 0.000 0.570 47 K N -0.198 120.200 120.400 -0.002 0.000 2.482 47 K HA 0.723 5.037 4.320 -0.009 0.000 0.257 47 K C 0.093 176.750 176.600 0.096 0.000 0.969 47 K CA -0.604 55.746 56.287 0.106 0.000 0.842 47 K CB 1.897 34.506 32.500 0.181 0.000 1.359 47 K HN 1.113 nan 8.250 nan 0.000 0.441 48 M N 1.383 121.072 119.600 0.148 0.000 2.470 48 M HA 0.544 5.018 4.480 -0.009 0.000 0.285 48 M C -1.458 175.041 176.300 0.332 0.000 1.213 48 M CA -0.727 54.727 55.300 0.258 0.000 0.901 48 M CB 2.096 34.783 32.600 0.145 0.000 1.718 48 M HN 0.596 nan 8.290 nan 0.000 0.469 49 F N -0.070 119.889 119.950 0.014 0.000 3.043 49 F HA 0.922 5.443 4.527 -0.010 0.000 0.357 49 F C -1.085 174.722 175.800 0.013 0.000 1.302 49 F CA -0.853 57.161 58.000 0.023 0.000 1.069 49 F CB 0.934 39.957 39.000 0.039 0.000 1.539 49 F HN 0.737 nan 8.300 nan 0.000 0.505 50 D N -0.137 119.768 120.400 -0.825 0.000 2.781 50 D HA 0.398 5.032 4.640 -0.009 0.000 0.295 50 D C 0.489 176.387 176.300 -0.670 0.000 1.143 50 D CA -0.133 53.412 54.000 -0.758 0.000 1.076 50 D CB 0.697 41.332 40.800 -0.275 0.000 1.444 50 D HN 0.919 nan 8.370 nan 0.000 0.567 51 G N -0.156 108.477 108.800 -0.278 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 1.665 46.722 45.100 -0.073 0.000 1.646 51 G HN 1.398 nan 8.290 nan 0.000 0.929 52 S N -2.929 112.741 115.700 -0.050 0.000 3.131 52 S HA 0.063 4.528 4.470 -0.009 0.000 0.767 52 S C 0.650 175.247 174.600 -0.006 0.000 0.744 52 S CA 0.866 59.053 58.200 -0.021 0.000 1.466 52 S CB -1.413 61.794 63.200 0.011 0.000 1.035 52 S HN 2.149 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 -0.276 174.281 174.600 -0.073 0.000 1.017 53 S CA 0.196 58.374 58.200 -0.037 0.000 1.104 53 S CB -1.008 62.196 63.200 0.007 0.000 1.310 53 S HN 2.050 nan 8.310 nan 0.000 0.531 54 I N -1.760 118.721 120.570 -0.148 0.000 2.715 54 I HA 0.671 4.836 4.170 -0.009 0.000 0.278 54 I C -0.559 175.216 176.117 -0.569 0.000 1.388 54 I CA 0.237 61.389 61.300 -0.246 0.000 1.129 54 I CB 0.781 38.664 38.000 -0.195 0.000 1.422 54 I HN 0.508 nan 8.210 nan 0.000 0.436 55 G N 2.959 111.387 108.800 -0.621 0.000 2.433 55 G HA2 0.636 4.591 3.960 -0.009 0.000 0.306 55 G HA3 0.636 4.591 3.960 -0.009 0.000 0.306 55 G C -1.259 173.437 174.900 -0.340 0.000 1.627 55 G CA -0.060 44.414 45.100 -1.044 0.000 0.893 55 G HN 1.144 nan 8.290 nan 0.000 0.648 56 G N 0.103 108.836 108.800 -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 2.716 124.070 121.300 0.090 0.000 3.078 57 W HA -0.209 4.446 4.660 -0.009 0.000 0.195 57 W C -0.187 176.375 176.519 0.071 0.000 0.640 57 W CA -0.480 56.903 57.345 0.063 0.000 0.459 57 W CB -0.395 29.092 29.460 0.045 0.000 2.859 57 W HN 0.737 nan 8.180 nan 0.000 0.416 58 K N 2.325 122.953 120.400 0.380 0.000 2.174 58 K HA 0.202 4.517 4.320 -0.009 0.000 0.247 58 K C 1.378 177.719 176.600 -0.431 0.000 1.056 58 K CA 1.128 57.469 56.287 0.089 0.000 0.799 58 K CB -0.775 31.916 32.500 0.317 0.000 1.066 58 K HN 1.515 nan 8.250 nan 0.000 0.530 59 G N 1.466 110.180 108.800 -0.143 0.000 2.629 59 G HA2 -0.183 3.771 3.960 -0.009 0.000 0.334 59 G HA3 -0.183 3.771 3.960 -0.009 0.000 0.334 59 G C -0.235 174.472 174.900 -0.321 0.000 0.208 59 G CA 0.287 45.294 45.100 -0.154 0.000 1.166 59 G HN 0.267 nan 8.290 nan 0.000 0.475 60 I N 2.663 122.968 120.570 -0.442 0.000 2.502 60 I HA 0.187 4.352 4.170 -0.009 0.000 0.276 60 I C 0.447 176.319 176.117 -0.408 0.000 1.057 60 I CA -1.548 59.395 61.300 -0.595 0.000 1.163 60 I CB 0.459 37.791 38.000 -1.114 0.000 1.288 60 I HN 0.435 nan 8.210 nan 0.000 0.479 61 N N 4.896 123.420 118.700 -0.294 0.000 2.467 61 N HA 0.341 5.075 4.740 -0.009 0.000 0.262 61 N C -0.625 174.729 175.510 -0.260 0.000 1.234 61 N CA -0.309 52.586 53.050 -0.259 0.000 0.952 61 N CB 1.083 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 0.178 120.212 120.200 -0.276 0.000 2.256 62 E HA 0.180 4.524 4.350 -0.009 0.000 0.268 62 E C -0.905 175.799 176.600 0.173 0.000 0.877 62 E CA -0.738 55.623 56.400 -0.065 0.000 0.757 62 E CB 1.614 31.291 29.700 -0.039 0.000 1.183 62 E HN 0.489 nan 8.360 nan 0.000 0.418 63 S N 1.886 117.643 115.700 0.095 0.000 2.573 63 S HA 0.114 4.579 4.470 -0.009 0.000 0.277 63 S C -0.165 174.498 174.600 0.105 0.000 1.346 63 S CA -0.527 57.719 58.200 0.078 0.000 1.034 63 S CB 0.625 63.830 63.200 0.008 0.000 0.879 63 S HN 0.485 nan 8.310 nan 0.000 0.528 64 D N 1.578 121.986 120.400 0.014 0.000 2.446 64 D HA 0.175 4.810 4.640 -0.009 0.000 0.251 64 D C -0.355 175.818 176.300 -0.212 0.000 1.137 64 D CA -0.381 53.550 54.000 -0.116 0.000 0.890 64 D CB 0.766 41.456 40.800 -0.183 0.000 1.071 64 D HN 0.448 nan 8.370 nan 0.000 0.528 65 M N 3.364 122.848 119.600 -0.193 0.000 3.698 65 M HA 0.004 4.478 4.480 -0.009 0.000 0.183 65 M C 0.056 176.140 176.300 -0.360 0.000 1.633 65 M CA -0.001 55.154 55.300 -0.242 0.000 1.740 65 M CB -0.717 31.785 32.600 -0.163 0.000 1.191 65 M HN 0.143 nan 8.290 nan 0.000 0.535 66 V N 3.301 122.883 119.914 -0.554 0.000 3.215 66 V HA -0.225 3.889 4.120 -0.009 0.000 0.260 66 V C 0.406 176.204 176.094 -0.492 0.000 0.981 66 V CA 0.653 62.492 62.300 -0.768 0.000 1.127 66 V CB -2.026 28.781 31.823 -1.693 0.000 0.736 66 V HN 0.683 nan 8.190 nan 0.000 0.436 67 L N 2.156 123.202 121.223 -0.296 0.000 2.311 67 L HA 0.797 5.132 4.340 -0.009 0.000 0.245 67 L C 0.587 177.425 176.870 -0.052 0.000 1.181 67 L CA -1.120 53.633 54.840 -0.144 0.000 1.167 67 L CB 0.749 42.724 42.059 -0.139 0.000 1.646 67 L HN 0.294 nan 8.230 nan 0.000 0.491 68 M N -0.386 119.199 119.600 -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 0.412 55.718 55.300 0.009 0.000 0.384 68 M CB -1.738 30.861 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 0.614 63.837 63.100 0.205 0.000 0.831 69 P CB -0.068 31.871 31.700 0.397 0.000 1.688 70 D N -0.328 120.127 120.400 0.093 0.000 3.105 70 D HA 0.038 4.673 4.640 -0.009 0.000 0.291 70 D C 1.007 177.348 176.300 0.069 0.000 1.218 70 D CA 0.039 54.077 54.000 0.063 0.000 1.029 70 D CB -1.045 39.773 40.800 0.030 0.000 1.207 70 D HN -0.016 nan 8.370 nan 0.000 0.437 71 A N 1.113 123.968 122.820 0.059 0.000 3.125 71 A HA 0.396 4.710 4.320 -0.009 0.000 0.272 71 A C 0.145 177.776 177.584 0.079 0.000 1.976 71 A CA 0.089 52.161 52.037 0.058 0.000 1.502 71 A CB -1.231 17.798 19.000 0.049 0.000 0.959 71 A HN 0.310 nan 8.150 nan 0.000 0.608 72 S N -0.036 115.716 115.700 0.087 0.000 2.546 72 S HA 0.846 5.310 4.470 -0.009 0.000 0.272 72 S C -0.578 174.069 174.600 0.078 0.000 1.140 72 S CA 0.057 58.322 58.200 0.109 0.000 0.920 72 S CB 1.860 65.152 63.200 0.154 0.000 1.083 72 S HN 1.689 nan 8.310 nan 0.000 0.476 73 T N -1.029 113.557 114.554 0.054 0.000 2.770 73 T HA 0.678 5.022 4.350 -0.009 0.000 0.323 73 T C -1.262 173.416 174.700 -0.035 0.000 1.683 73 T CA -0.396 61.706 62.100 0.004 0.000 1.024 73 T CB 0.733 69.604 68.868 0.005 0.000 1.557 73 T HN 1.833 nan 8.240 nan 0.000 0.494 74 A N 2.011 124.771 122.820 -0.100 0.000 2.302 74 A HA 0.645 4.959 4.320 -0.009 0.000 0.295 74 A C 0.342 177.877 177.584 -0.083 0.000 1.235 74 A CA -0.540 51.418 52.037 -0.131 0.000 0.876 74 A CB 0.064 18.910 19.000 -0.258 0.000 1.133 74 A HN 1.036 nan 8.150 nan 0.000 0.533 75 V N 5.153 125.027 119.914 -0.066 0.000 2.479 75 V HA 0.053 4.167 4.120 -0.009 0.000 0.281 75 V C 0.543 176.626 176.094 -0.019 0.000 1.031 75 V CA -0.081 62.210 62.300 -0.015 0.000 1.038 75 V CB -0.283 31.534 31.823 -0.010 0.000 0.981 75 V HN 0.733 nan 8.190 nan 0.000 0.478 76 I N 4.417 124.998 120.570 0.018 0.000 3.233 76 I HA 0.286 4.450 4.170 -0.009 0.000 0.231 76 I C 1.175 177.295 176.117 0.005 0.000 1.255 76 I CA 0.030 61.323 61.300 -0.012 0.000 0.809 76 I CB -0.312 37.692 38.000 0.006 0.000 1.688 76 I HN 0.865 nan 8.210 nan 0.000 0.910 77 D N -2.260 118.134 120.400 -0.009 0.000 4.846 77 D HA -0.165 4.469 4.640 -0.009 0.000 0.139 77 D C -2.010 174.291 176.300 0.001 0.000 0.655 77 D CA 0.518 54.526 54.000 0.013 0.000 1.183 77 D CB -3.067 37.736 40.800 0.006 0.000 0.735 77 D HN 0.416 nan 8.370 nan 0.000 0.572 78 P HA -0.050 nan 4.420 nan 0.000 0.259 78 P C 1.158 178.171 177.300 -0.479 0.000 1.155 78 P CA 0.679 63.778 63.100 -0.001 0.000 0.759 78 P CB -0.327 31.398 31.700 0.042 0.000 0.753 79 F N 2.253 122.128 119.950 -0.125 0.000 2.296 79 F HA -0.311 4.210 4.527 -0.010 0.000 0.283 79 F C 0.693 176.193 175.800 -0.500 0.000 1.155 79 F CA 0.867 58.623 58.000 -0.408 0.000 1.376 79 F CB -1.894 36.786 39.000 -0.533 0.000 0.876 79 F HN 0.061 nan 8.300 nan 0.000 0.536 80 F N 0.806 120.531 119.950 -0.375 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 -0.577 0.000 1.097 80 F CA -1.440 56.486 58.000 -0.124 0.000 1.076 80 F CB 0.423 39.823 39.000 0.668 0.000 1.162 80 F HN 0.407 nan 8.300 nan 0.000 0.495 81 A N 2.294 125.067 122.820 -0.079 0.000 2.583 81 A HA 0.366 4.681 4.320 -0.009 0.000 0.231 81 A C -0.473 177.067 177.584 -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 0.824 nan 8.150 nan 0.000 0.509 82 D N -0.473 119.886 120.400 -0.068 0.000 2.706 82 D HA 0.173 4.807 4.640 -0.009 0.000 0.229 82 D C -1.067 175.233 176.300 0.001 0.000 1.145 82 D CA -0.323 53.698 54.000 0.035 0.000 0.746 82 D CB 0.068 40.965 40.800 0.162 0.000 2.093 82 D HN 0.250 nan 8.370 nan 0.000 0.473 83 S N 0.793 116.526 115.700 0.055 0.000 2.405 83 S HA 0.374 4.838 4.470 -0.009 0.000 0.291 83 S C 0.025 174.692 174.600 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 63.236 63.200 0.115 0.000 1.001 83 S HN 0.473 nan 8.310 nan 0.000 0.507 84 T N 5.440 120.024 114.554 0.051 0.000 2.799 84 T HA 0.366 4.710 4.350 -0.009 0.000 0.296 84 T C -0.480 174.334 174.700 0.190 0.000 0.947 84 T CA -0.441 61.694 62.100 0.059 0.000 1.141 84 T CB -0.253 68.566 68.868 -0.081 0.000 0.891 84 T HN 0.467 nan 8.240 nan 0.000 0.533 85 L N 7.696 129.160 121.223 0.402 0.000 2.427 85 L HA 0.520 4.855 4.340 -0.009 0.000 0.264 85 L C -0.250 176.723 176.870 0.171 0.000 0.989 85 L CA -1.198 53.787 54.840 0.241 0.000 0.865 85 L CB 0.091 42.293 42.059 0.238 0.000 1.209 85 L HN 0.562 nan 8.230 nan 0.000 0.430 86 I N 2.862 123.512 120.570 0.132 0.000 3.591 86 I HA 0.099 4.263 4.170 -0.009 0.000 0.206 86 I C 0.418 176.424 176.117 -0.184 0.000 1.403 86 I CA 0.076 61.410 61.300 0.056 0.000 0.995 86 I CB -0.669 37.348 38.000 0.029 0.000 1.582 86 I HN 0.486 nan 8.210 nan 0.000 0.892 87 I N -0.216 120.247 120.570 -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 0.617 nan 8.210 nan 0.000 0.432 88 R N 3.416 123.819 120.500 -0.162 0.000 2.296 88 R HA 0.411 4.746 4.340 -0.009 0.000 0.327 88 R C 0.127 176.355 176.300 -0.120 0.000 1.137 88 R CA 0.016 56.036 56.100 -0.134 0.000 1.020 88 R CB 0.160 30.390 30.300 -0.118 0.000 1.110 88 R HN 0.903 nan 8.270 nan 0.000 0.499 89 C N 1.547 120.779 119.300 -0.113 0.000 0.170 89 C HA -0.264 4.190 4.460 -0.009 0.000 0.017 89 C C 1.017 175.980 174.990 -0.046 0.000 0.171 89 C CA 0.984 59.964 59.018 -0.062 0.000 0.499 89 C CB -0.278 27.435 27.740 -0.044 0.000 3.212 89 C HN 0.836 nan 8.230 nan 0.000 1.118 90 D N 0.457 120.872 120.400 0.025 0.000 2.424 90 D HA 0.369 5.003 4.640 -0.009 0.000 0.220 90 D C 0.662 176.978 176.300 0.026 0.000 1.150 90 D CA 0.243 54.298 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 0.992 177.101 176.117 -0.012 0.000 1.323 91 I CA 0.791 62.072 61.300 -0.033 0.000 2.062 91 I CB -0.525 37.448 38.000 -0.045 0.000 2.540 91 I HN 0.175 nan 8.210 nan 0.000 0.254 92 L N -1.312 119.899 121.223 -0.021 0.000 2.546 92 L HA 0.433 4.767 4.340 -0.009 0.000 0.182 92 L C 1.137 177.981 176.870 -0.043 0.000 1.167 92 L CA 1.437 56.261 54.840 -0.028 0.000 0.845 92 L CB -0.066 41.971 42.059 -0.036 0.000 1.134 92 L HN 0.710 nan 8.230 nan 0.000 0.500 93 E N -1.635 118.539 120.200 -0.043 0.000 2.970 93 E HA 0.169 4.514 4.350 -0.009 0.000 0.118 93 E C -2.131 174.448 176.600 -0.035 0.000 1.977 93 E CA 0.771 57.142 56.400 -0.049 0.000 1.144 93 E CB -0.755 28.899 29.700 -0.078 0.000 1.592 93 E HN 0.110 nan 8.360 nan 0.000 0.809 94 P HA 0.074 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 1.920 65.007 63.100 -0.022 0.000 0.841 94 P CB -0.079 31.610 31.700 -0.019 0.000 0.790 95 G N 0.675 109.462 108.800 -0.023 0.000 2.491 95 G HA2 -0.222 3.733 3.960 -0.009 0.000 0.218 95 G HA3 -0.222 3.733 3.960 -0.009 0.000 0.218 95 G C 0.393 175.280 174.900 -0.021 0.000 1.180 95 G CA 2.557 47.645 45.100 -0.019 0.000 0.774 95 G HN 0.594 nan 8.290 nan 0.000 0.562 96 T N -2.554 111.985 114.554 -0.026 0.000 3.386 96 T HA 0.023 4.368 4.350 -0.009 0.000 0.422 96 T C 0.049 174.731 174.700 -0.030 0.000 0.767 96 T CA 1.002 63.085 62.100 -0.028 0.000 2.225 96 T CB -2.013 66.838 68.868 -0.029 0.000 1.714 96 T HN 1.165 nan 8.240 nan 0.000 0.727 97 L N -1.142 120.063 121.223 -0.030 0.000 3.429 97 L HA 0.525 4.859 4.340 -0.009 0.000 0.222 97 L C 0.691 177.542 176.870 -0.032 0.000 1.740 97 L CA -0.618 54.203 54.840 -0.033 0.000 1.801 97 L CB -0.310 41.732 42.059 -0.028 0.000 1.764 97 L HN 0.524 nan 8.230 nan 0.000 0.566 98 Q N 2.218 121.999 119.800 -0.031 0.000 2.318 98 Q HA 0.260 4.594 4.340 -0.009 0.000 0.270 98 Q C 0.252 176.254 176.000 0.003 0.000 1.237 98 Q CA 0.313 56.099 55.803 -0.028 0.000 0.937 98 Q CB -0.035 28.685 28.738 -0.030 0.000 1.375 98 Q HN 0.561 nan 8.270 nan 0.000 0.452 99 G N 3.943 112.752 108.800 0.014 0.000 2.341 99 G HA2 -0.218 3.736 3.960 -0.009 0.000 0.231 99 G HA3 -0.218 3.736 3.960 -0.009 0.000 0.231 99 G C -0.360 174.609 174.900 0.115 0.000 1.206 99 G CA -0.080 45.062 45.100 0.069 0.000 0.865 99 G HN 0.841 nan 8.290 nan 0.000 0.515 100 Y N 1.025 121.299 120.300 -0.042 0.000 2.650 100 Y HA 0.205 4.749 4.550 -0.009 0.000 0.331 100 Y C 0.534 176.417 175.900 -0.029 0.000 1.165 100 Y CA -0.189 57.876 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 3.479 123.916 120.400 0.061 0.000 2.870 101 D HA -0.244 4.390 4.640 -0.009 0.000 0.228 101 D C 0.047 176.364 176.300 0.028 0.000 1.147 101 D CA 1.455 55.454 54.000 -0.001 0.000 0.757 101 D CB -0.786 39.949 40.800 -0.109 0.000 1.091 101 D HN 1.001 nan 8.370 nan 0.000 0.429 102 R N -2.392 118.129 120.500 0.035 0.000 4.791 102 R HA 0.315 4.650 4.340 -0.009 0.000 0.211 102 R C -1.009 175.281 176.300 -0.015 0.000 0.887 102 R CA -0.279 55.831 56.100 0.017 0.000 0.581 102 R CB 0.363 30.684 30.300 0.036 0.000 2.042 102 R HN -0.116 nan 8.270 nan 0.000 0.353 103 D N -0.203 120.185 120.400 -0.021 0.000 2.848 103 D HA -0.038 4.597 4.640 -0.009 0.000 0.201 103 D C -2.040 174.179 176.300 -0.136 0.000 1.021 103 D CA 0.335 54.298 54.000 -0.061 0.000 0.814 103 D CB -0.585 40.176 40.800 -0.065 0.000 0.986 103 D HN 0.232 nan 8.370 nan 0.000 0.438 104 P HA -0.251 nan 4.420 nan 0.000 0.219 104 P C 1.500 178.579 177.300 -0.369 0.000 1.158 104 P CA 2.739 65.778 63.100 -0.102 0.000 0.895 104 P CB -0.042 31.718 31.700 0.099 0.000 0.792 105 R N -1.245 118.896 120.500 -0.598 0.000 2.120 105 R HA -0.040 4.294 4.340 -0.009 0.000 0.234 105 R C 2.115 178.144 176.300 -0.452 0.000 1.123 105 R CA 2.017 57.562 56.100 -0.925 0.000 0.975 105 R CB -1.318 28.450 30.300 -0.888 0.000 0.866 105 R HN -0.008 nan 8.270 nan 0.000 0.446 106 S N 0.876 116.402 115.700 -0.291 0.000 2.349 106 S HA -0.068 4.396 4.470 -0.009 0.000 0.216 106 S C 1.866 176.339 174.600 -0.213 0.000 1.033 106 S CA 1.599 59.678 58.200 -0.201 0.000 1.021 106 S CB -0.315 62.797 63.200 -0.146 0.000 0.968 106 S HN 0.346 nan 8.310 nan 0.000 0.426 107 I N 2.160 122.576 120.570 -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 1.326 62.414 61.300 -0.352 0.000 1.320 107 I CB -0.767 36.900 38.000 -0.555 0.000 1.021 107 I HN 0.311 nan 8.210 nan 0.000 0.415 108 A N 1.432 124.130 122.820 -0.203 0.000 1.873 108 A HA -0.374 3.940 4.320 -0.009 0.000 0.219 108 A C 2.281 179.841 177.584 -0.041 0.000 1.269 108 A CA 3.073 55.063 52.037 -0.079 0.000 0.671 108 A CB -0.932 18.007 19.000 -0.101 0.000 0.842 108 A HN 0.544 nan 8.150 nan 0.000 0.460 109 K N -0.754 119.608 120.400 -0.063 0.000 1.991 109 K HA -0.177 4.137 4.320 -0.009 0.000 0.212 109 K C 2.138 178.737 176.600 -0.002 0.000 1.049 109 K CA 1.316 57.591 56.287 -0.019 0.000 0.932 109 K CB -0.460 32.015 32.500 -0.042 0.000 0.717 109 K HN 0.412 nan 8.250 nan 0.000 0.441 110 R N 1.159 121.631 120.500 -0.046 0.000 2.227 110 R HA -0.301 4.034 4.340 -0.009 0.000 0.246 110 R C 2.536 178.866 176.300 0.050 0.000 1.119 110 R CA 1.952 58.043 56.100 -0.014 0.000 0.930 110 R CB -1.490 28.753 30.300 -0.094 0.000 0.912 110 R HN 0.403 nan 8.270 nan 0.000 0.435 111 A N 1.119 123.919 122.820 -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 2.176 54.218 52.037 0.007 0.000 0.699 111 A CB -1.094 17.914 19.000 0.013 0.000 0.844 111 A HN 0.567 nan 8.150 nan 0.000 0.464 112 E N -0.584 119.701 120.200 0.141 0.000 2.103 112 E HA -0.366 3.979 4.350 -0.009 0.000 0.229 112 E C 1.760 178.459 176.600 0.164 0.000 1.061 112 E CA 2.145 58.641 56.400 0.159 0.000 0.916 112 E CB -0.316 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 -0.538 119.936 120.400 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 1.400 55.458 54.000 0.096 0.000 0.842 113 D CB -0.696 40.138 40.800 0.056 0.000 0.948 113 D HN 0.448 nan 8.370 nan 0.000 0.472 114 Y N 1.163 121.480 120.300 0.028 0.000 2.145 114 Y HA -0.124 4.420 4.550 -0.009 0.000 0.286 114 Y C 2.282 178.213 175.900 0.052 0.000 1.145 114 Y CA 1.453 59.573 58.100 0.033 0.000 1.148 114 Y CB -0.703 37.775 38.460 0.030 0.000 0.981 114 Y HN 0.065 nan 8.280 nan 0.000 0.507 115 L N 0.965 122.457 121.223 0.448 0.000 2.010 115 L HA -0.375 3.959 4.340 -0.009 0.000 0.219 115 L C 2.430 179.322 176.870 0.036 0.000 1.077 115 L CA 2.651 57.676 54.840 0.308 0.000 0.773 115 L CB -0.571 41.652 42.059 0.273 0.000 0.892 115 L HN 0.379 nan 8.230 nan 0.000 0.436 116 R N -0.046 120.481 120.500 0.045 0.000 2.117 116 R HA -0.163 4.171 4.340 -0.009 0.000 0.243 116 R C 1.989 178.255 176.300 -0.057 0.000 1.143 116 R CA 1.422 57.525 56.100 0.005 0.000 0.968 116 R CB -0.556 29.758 30.300 0.023 0.000 0.863 116 R HN 0.536 nan 8.270 nan 0.000 0.444 117 A N 0.645 123.385 122.820 -0.134 0.000 2.252 117 A HA -0.046 4.269 4.320 -0.009 0.000 0.207 117 A C 1.951 179.405 177.584 -0.218 0.000 1.194 117 A CA 1.172 53.108 52.037 -0.169 0.000 0.809 117 A CB -0.445 18.447 19.000 -0.180 0.000 0.814 117 A HN 0.488 nan 8.150 nan 0.000 0.482 118 T N -5.074 109.349 114.554 -0.217 0.000 2.980 118 T HA 0.406 4.750 4.350 -0.009 0.000 0.239 118 T C 1.565 176.224 174.700 -0.069 0.000 1.011 118 T CA 1.495 63.497 62.100 -0.163 0.000 1.171 118 T CB -0.088 68.707 68.868 -0.121 0.000 0.873 118 T HN 1.457 nan 8.240 nan 0.000 0.431 119 G N 0.944 109.722 108.800 -0.037 0.000 2.255 119 G HA2 -0.176 3.779 3.960 -0.009 0.000 0.196 119 G HA3 -0.176 3.779 3.960 -0.009 0.000 0.196 119 G C 1.022 175.930 174.900 0.013 0.000 0.998 119 G CA 0.157 45.250 45.100 -0.012 0.000 0.656 119 G HN 0.549 nan 8.290 nan 0.000 0.490 120 I N 1.043 121.631 120.570 0.029 0.000 2.462 120 I HA 0.117 4.281 4.170 -0.009 0.000 0.259 120 I C 1.465 177.627 176.117 0.076 0.000 1.156 120 I CA 1.811 63.147 61.300 0.061 0.000 1.417 120 I CB -0.709 37.355 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 -0.372 51.704 52.037 0.064 0.000 0.579 121 A CB 0.104 19.157 19.000 0.088 0.000 1.441 121 A HN -0.029 nan 8.150 nan 0.000 0.552 122 D N -0.707 119.719 120.400 0.044 0.000 2.379 122 D HA 0.271 4.906 4.640 -0.009 0.000 0.218 122 D C -0.025 176.300 176.300 0.042 0.000 1.006 122 D CA 1.745 55.767 54.000 0.037 0.000 0.893 122 D CB 0.885 41.699 40.800 0.023 0.000 1.019 122 D HN 0.523 nan 8.370 nan 0.000 0.503 123 T N -0.201 114.376 114.554 0.038 0.000 2.993 123 T HA 0.364 4.708 4.350 -0.009 0.000 0.312 123 T C -1.701 173.006 174.700 0.012 0.000 1.115 123 T CA -0.451 61.670 62.100 0.035 0.000 1.027 123 T CB 1.897 70.782 68.868 0.029 0.000 1.116 123 T HN -0.266 nan 8.240 nan 0.000 0.464 124 V N 6.680 126.609 119.914 0.026 0.000 2.398 124 V HA 0.628 4.742 4.120 -0.009 0.000 0.286 124 V C -0.799 175.260 176.094 -0.059 0.000 1.026 124 V CA -0.696 61.575 62.300 -0.048 0.000 0.868 124 V CB 0.951 32.797 31.823 0.039 0.000 0.982 124 V HN 0.729 nan 8.190 nan 0.000 0.443 125 L N 6.809 127.912 121.223 -0.200 0.000 2.322 125 L HA 0.598 4.933 4.340 -0.009 0.000 0.279 125 L C -0.833 175.849 176.870 -0.313 0.000 1.036 125 L CA -0.243 54.534 54.840 -0.105 0.000 0.807 125 L CB 1.596 43.629 42.059 -0.043 0.000 1.226 125 L HN 0.574 nan 8.230 nan 0.000 0.433 126 F N 0.044 119.904 119.950 -0.151 0.000 2.547 126 F HA 0.591 5.112 4.527 -0.009 0.000 0.316 126 F C 0.433 176.121 175.800 -0.186 0.000 1.121 126 F CA -0.541 57.277 58.000 -0.304 0.000 0.911 126 F CB 2.436 40.995 39.000 -0.734 0.000 1.179 126 F HN 0.421 nan 8.300 nan 0.000 0.443 127 G N 4.548 113.399 108.800 0.086 0.000 3.171 127 G HA2 0.528 4.483 3.960 -0.009 0.000 0.305 127 G HA3 0.528 4.483 3.960 -0.009 0.000 0.305 127 G C -3.312 171.597 174.900 0.015 0.000 1.584 127 G CA -1.452 43.698 45.100 0.084 0.000 1.070 127 G HN 0.191 nan 8.290 nan 0.000 0.535 128 P HA 0.349 nan 4.420 nan 0.000 0.281 128 P C -0.555 176.706 177.300 -0.066 0.000 1.249 128 P CA -0.421 62.709 63.100 0.050 0.000 0.810 128 P CB 1.676 33.495 31.700 0.199 0.000 1.008 129 E N 2.424 122.576 120.200 -0.081 0.000 2.489 129 E HA 0.310 4.655 4.350 -0.009 0.000 0.232 129 E C -2.495 174.036 176.600 -0.114 0.000 0.990 129 E CA -2.033 54.290 56.400 -0.129 0.000 0.768 129 E CB 1.037 30.631 29.700 -0.177 0.000 1.270 129 E HN 0.353 nan 8.360 nan 0.000 0.423 130 P HA 0.163 nan 4.420 nan 0.000 0.297 130 P C -0.547 176.812 177.300 0.099 0.000 1.319 130 P CA -0.320 62.749 63.100 -0.053 0.000 0.810 130 P CB 1.301 32.864 31.700 -0.228 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 -0.316 176.332 176.600 0.080 0.000 1.001 131 E CA -0.666 55.716 56.400 -0.030 0.000 0.870 131 E CB 1.312 30.924 29.700 -0.146 0.000 1.175 131 E HN 0.485 nan 8.360 nan 0.000 0.407 132 F N -1.748 118.105 119.950 -0.162 0.000 2.711 132 F HA 0.647 5.168 4.527 -0.010 0.000 0.313 132 F C -1.525 174.044 175.800 -0.384 0.000 1.141 132 F CA -1.385 56.368 58.000 -0.411 0.000 0.941 132 F CB 1.068 39.493 39.000 -0.958 0.000 1.349 132 F HN 0.264 nan 8.300 nan 0.000 0.464 133 F N 1.578 121.390 119.950 -0.231 0.000 2.508 133 F HA 0.684 5.206 4.527 -0.009 0.000 0.325 133 F C -0.905 174.604 175.800 -0.485 0.000 1.090 133 F CA -0.899 56.835 58.000 -0.443 0.000 0.945 133 F CB 2.058 40.702 39.000 -0.593 0.000 1.156 133 F HN 0.380 nan 8.300 nan 0.000 0.463 134 L N 5.617 126.684 121.223 -0.260 0.000 2.384 134 L HA 0.483 4.817 4.340 -0.009 0.000 0.261 134 L C -1.318 175.510 176.870 -0.070 0.000 1.024 134 L CA -0.450 54.302 54.840 -0.147 0.000 0.899 134 L CB -0.210 41.838 42.059 -0.020 0.000 1.243 134 L HN 0.320 nan 8.230 nan 0.000 0.449 135 F N -0.043 120.019 119.950 0.186 0.000 2.598 135 F HA 0.557 5.079 4.527 -0.009 0.000 0.327 135 F C 1.103 176.985 175.800 0.136 0.000 1.057 135 F CA -1.026 57.079 58.000 0.175 0.000 0.957 135 F CB 0.620 39.745 39.000 0.208 0.000 1.278 135 F HN 0.096 nan 8.300 nan 0.000 0.484 136 D N -0.457 120.166 120.400 0.371 0.000 2.110 136 D HA -0.038 4.597 4.640 -0.009 0.000 0.202 136 D C -0.260 176.157 176.300 0.195 0.000 0.975 136 D CA 1.747 55.887 54.000 0.232 0.000 0.839 136 D CB 0.022 40.935 40.800 0.189 0.000 0.996 136 D HN 0.512 nan 8.370 nan 0.000 0.464 137 D N -0.692 119.823 120.400 0.192 0.000 2.787 137 D HA 0.328 4.962 4.640 -0.009 0.000 0.246 137 D C -1.521 174.851 176.300 0.121 0.000 1.150 137 D CA -0.551 53.528 54.000 0.132 0.000 0.864 137 D CB 1.621 42.478 40.800 0.095 0.000 1.481 137 D HN -0.247 nan 8.370 nan 0.000 0.509 138 I N 3.870 124.516 120.570 0.127 0.000 2.503 138 I HA 0.382 4.546 4.170 -0.009 0.000 0.282 138 I C -1.076 175.111 176.117 0.117 0.000 1.059 138 I CA -0.415 60.970 61.300 0.141 0.000 1.081 138 I CB 0.844 38.990 38.000 0.244 0.000 1.210 138 I HN 0.454 nan 8.210 nan 0.000 0.450 139 R N 7.187 127.747 120.500 0.100 0.000 2.562 139 R HA 0.820 5.154 4.340 -0.009 0.000 0.298 139 R C -1.193 175.173 176.300 0.110 0.000 0.961 139 R CA -0.462 55.647 56.100 0.016 0.000 0.881 139 R CB 2.242 32.571 30.300 0.050 0.000 1.159 139 R HN 0.498 nan 8.270 nan 0.000 0.450 140 F N -1.484 118.400 119.950 -0.109 0.000 2.807 140 F HA 0.821 5.344 4.527 -0.008 0.000 0.316 140 F C -0.710 174.815 175.800 -0.458 0.000 1.162 140 F CA -0.861 56.858 58.000 -0.469 0.000 0.910 140 F CB 1.276 40.102 39.000 -0.290 0.000 1.314 140 F HN 0.680 nan 8.300 nan 0.000 0.454 141 G N -0.076 108.512 108.800 -0.354 0.000 2.356 141 G HA2 0.803 4.757 3.960 -0.009 0.000 0.294 141 G HA3 0.803 4.757 3.960 -0.009 0.000 0.294 141 G C -2.423 172.446 174.900 -0.050 0.000 1.423 141 G CA -0.293 44.742 45.100 -0.107 0.000 0.806 141 G HN 1.938 nan 8.290 nan 0.000 0.527 142 A N -0.689 122.154 122.820 0.039 0.000 2.589 142 A HA 1.038 5.352 4.320 -0.009 0.000 0.296 142 A C -0.373 177.245 177.584 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 1.361 117.099 115.700 0.063 0.000 2.551 143 S HA 0.412 4.877 4.470 -0.009 0.000 0.325 143 S C 0.401 175.033 174.600 0.052 0.000 0.963 143 S CA 0.146 58.377 58.200 0.051 0.000 0.876 143 S CB -0.533 62.694 63.200 0.045 0.000 1.132 143 S HN 2.464 nan 8.310 nan 0.000 0.458 144 I N 1.931 122.530 120.570 0.049 0.000 4.199 144 I HA -0.443 3.721 4.170 -0.009 0.000 0.114 144 I C 2.047 178.199 176.117 0.058 0.000 0.624 144 I CA 3.032 64.362 61.300 0.050 0.000 0.951 144 I CB -1.106 36.916 38.000 0.037 0.000 0.827 144 I HN 1.165 nan 8.210 nan 0.000 0.217 145 S N 0.276 116.002 115.700 0.044 0.000 2.453 145 S HA 0.290 4.755 4.470 -0.009 0.000 0.231 145 S C 0.739 175.355 174.600 0.027 0.000 1.005 145 S CA 1.190 59.409 58.200 0.031 0.000 0.949 145 S CB -0.235 62.974 63.200 0.015 0.000 0.774 145 S HN 1.208 nan 8.310 nan 0.000 0.510 146 G N -0.828 108.004 108.800 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 -0.714 115.069 115.700 0.138 0.000 2.578 147 S HA 0.858 5.323 4.470 -0.009 0.000 0.272 147 S C -0.978 173.747 174.600 0.209 0.000 1.145 147 S CA -0.178 58.105 58.200 0.138 0.000 0.835 147 S CB 2.058 65.301 63.200 0.071 0.000 1.104 147 S HN 2.416 nan 8.310 nan 0.000 0.458 148 H N -1.564 117.518 119.070 0.021 0.000 2.866 148 H HA 0.698 5.250 4.556 -0.008 0.000 0.259 148 H C -2.280 173.081 175.328 0.055 0.000 1.442 148 H CA -0.454 55.598 56.048 0.007 0.000 1.156 148 H CB 0.535 30.298 29.762 0.001 0.000 1.785 148 H HN 1.536 nan 8.280 nan 0.000 0.456 149 V N 0.232 120.210 119.914 0.107 0.000 3.036 149 V HA 0.731 4.845 4.120 -0.009 0.000 0.288 149 V C -1.673 174.488 176.094 0.113 0.000 1.407 149 V CA 0.244 62.596 62.300 0.087 0.000 0.983 149 V CB 1.428 33.228 31.823 -0.039 0.000 1.128 149 V HN 1.552 nan 8.190 nan 0.000 0.439 150 A N 6.074 128.956 122.820 0.104 0.000 2.449 150 A HA 0.965 5.279 4.320 -0.009 0.000 0.302 150 A C -1.452 176.093 177.584 -0.064 0.000 1.048 150 A CA -0.563 51.469 52.037 -0.009 0.000 0.708 150 A CB 1.773 20.785 19.000 0.019 0.000 1.274 150 A HN 1.025 nan 8.150 nan 0.000 0.410 151 I N 1.059 121.526 120.570 -0.172 0.000 2.545 151 I HA 0.559 4.723 4.170 -0.009 0.000 0.292 151 I C -0.933 175.187 176.117 0.005 0.000 1.040 151 I CA -0.083 61.054 61.300 -0.271 0.000 1.068 151 I CB 2.448 40.101 38.000 -0.578 0.000 1.251 151 I HN 0.837 nan 8.210 nan 0.000 0.424 152 D N 4.183 124.638 120.400 0.091 0.000 2.655 152 D HA 0.496 5.130 4.640 -0.009 0.000 0.229 152 D C -2.043 174.416 176.300 0.266 0.000 1.229 152 D CA -0.278 53.941 54.000 0.365 0.000 0.807 152 D CB 2.003 43.000 40.800 0.328 0.000 1.514 152 D HN 0.524 nan 8.370 nan 0.000 0.444 153 D N 3.077 123.596 120.400 0.199 0.000 2.414 153 D HA 0.098 4.732 4.640 -0.009 0.000 0.187 153 D C -0.783 175.536 176.300 0.032 0.000 1.255 153 D CA -0.417 53.689 54.000 0.176 0.000 0.825 153 D CB 0.626 41.617 40.800 0.318 0.000 1.912 153 D HN 0.535 nan 8.370 nan 0.000 0.530 154 I N 2.635 123.245 120.570 0.067 0.000 3.045 154 I HA 0.082 4.246 4.170 -0.009 0.000 0.306 154 I C 0.922 176.991 176.117 -0.081 0.000 1.232 154 I CA 0.984 62.275 61.300 -0.014 0.000 1.415 154 I CB -0.416 37.550 38.000 -0.056 0.000 1.364 154 I HN 0.632 nan 8.210 nan 0.000 0.538 155 E N 4.155 124.251 120.200 -0.173 0.000 6.028 155 E HA 0.237 4.581 4.350 -0.009 0.000 0.553 155 E C -0.196 176.156 176.600 -0.414 0.000 1.836 155 E CA 0.028 56.325 56.400 -0.172 0.000 3.049 155 E CB -0.919 28.751 29.700 -0.050 0.000 0.782 155 E HN 1.384 nan 8.360 nan 0.000 0.263 156 G N 0.512 109.090 108.800 -0.370 0.000 2.880 156 G HA2 0.068 4.022 3.960 -0.009 0.000 0.220 156 G HA3 0.068 4.022 3.960 -0.009 0.000 0.220 156 G C 0.820 175.273 174.900 -0.746 0.000 0.486 156 G CA 0.946 45.527 45.100 -0.865 0.000 0.914 156 G HN 1.363 nan 8.290 nan 0.000 0.427 157 A N 4.893 127.565 122.820 -0.247 0.000 1.870 157 A HA -0.156 4.159 4.320 -0.009 0.000 0.219 157 A C 2.262 179.824 177.584 -0.038 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 -0.081 121.246 121.300 0.044 0.000 2.122 158 W HA -0.389 4.264 4.660 -0.012 0.000 0.345 158 W C 1.163 177.715 176.519 0.054 0.000 1.467 158 W CA 1.973 59.340 57.345 0.038 0.000 1.565 158 W CB -1.554 27.923 29.460 0.027 0.000 1.044 158 W HN 0.396 nan 8.180 nan 0.000 0.484 159 N N 0.915 119.549 118.700 -0.110 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 1.926 54.978 53.050 0.003 0.000 0.910 159 N CB -0.352 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 0.101 115.830 115.700 0.048 0.000 2.363 160 S HA -0.264 4.200 4.470 -0.009 0.000 0.218 160 S C 2.155 176.803 174.600 0.079 0.000 1.035 160 S CA 1.563 59.788 58.200 0.041 0.000 1.043 160 S CB -1.208 62.002 63.200 0.017 0.000 0.986 160 S HN 0.428 nan 8.310 nan 0.000 0.423 161 S N 2.167 117.912 115.700 0.074 0.000 2.399 161 S HA -0.164 4.301 4.470 -0.009 0.000 0.235 161 S C 0.989 175.636 174.600 0.079 0.000 1.063 161 S CA 1.513 59.753 58.200 0.067 0.000 1.070 161 S CB -2.192 61.049 63.200 0.068 0.000 0.904 161 S HN 0.670 nan 8.310 nan 0.000 0.456 162 T N 2.974 117.591 114.554 0.105 0.000 2.905 162 T HA 0.216 4.560 4.350 -0.009 0.000 0.299 162 T C -0.072 174.696 174.700 0.112 0.000 1.024 162 T CA 0.033 62.167 62.100 0.058 0.000 1.151 162 T CB 0.365 69.233 68.868 0.000 0.000 0.987 162 T HN 0.505 nan 8.240 nan 0.000 0.535 163 K N 1.724 122.112 120.400 -0.019 0.000 2.174 163 K HA 0.316 4.631 4.320 -0.009 0.000 0.275 163 K C -0.604 175.971 176.600 -0.040 0.000 1.015 163 K CA -0.070 56.236 56.287 0.031 0.000 0.933 163 K CB 0.431 32.915 32.500 -0.027 0.000 1.025 163 K HN 0.585 nan 8.250 nan 0.000 0.463 164 Y N 1.529 121.827 120.300 -0.004 0.000 2.886 164 Y HA 0.110 4.656 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 0.880 58.979 58.100 -0.002 0.000 1.389 164 Y CB 0.474 38.931 38.460 -0.005 0.000 1.477 164 Y HN 0.838 nan 8.280 nan 0.000 0.466 165 E N -2.525 117.771 120.200 0.160 0.000 3.112 165 E HA -0.109 4.235 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 1.090 57.539 56.400 0.083 0.000 2.917 165 E CB -1.747 27.989 29.700 0.060 0.000 1.914 165 E HN 0.282 nan 8.360 nan 0.000 0.778 166 G N 1.894 110.737 108.800 0.072 0.000 2.498 166 G HA2 0.345 4.299 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 0.644 175.539 174.900 -0.010 0.000 1.551 167 G CA 0.287 45.432 45.100 0.076 0.000 1.126 167 G HN 0.404 nan 8.290 nan 0.000 0.603 168 N N 1.206 119.911 118.700 0.009 0.000 1.524 168 N HA -0.416 4.318 4.740 -0.009 0.000 0.117 168 N C 1.663 177.052 175.510 -0.202 0.000 0.436 168 N CA 3.256 56.247 53.050 -0.099 0.000 0.787 168 N CB -0.255 38.229 38.487 -0.005 0.000 0.665 168 N HN 1.172 nan 8.380 nan 0.000 1.384 169 K N -3.575 116.735 120.400 -0.150 0.000 3.547 169 K HA -0.188 4.126 4.320 -0.009 0.000 0.309 169 K C 0.946 177.370 176.600 -0.294 0.000 1.324 169 K CA 1.324 57.509 56.287 -0.171 0.000 0.988 169 K CB -2.347 30.078 32.500 -0.124 0.000 1.261 169 K HN 0.649 nan 8.250 nan 0.000 0.444 170 G N 2.075 110.705 108.800 -0.282 0.000 2.400 170 G HA2 -0.337 3.618 3.960 -0.009 0.000 0.332 170 G HA3 -0.337 3.618 3.960 -0.009 0.000 0.332 170 G C 0.262 174.968 174.900 -0.324 0.000 0.964 170 G CA 1.511 46.437 45.100 -0.290 0.000 0.703 170 G HN 0.683 nan 8.290 nan 0.000 0.528 171 H N 0.569 119.597 119.070 -0.070 0.000 2.723 171 H HA 0.471 5.021 4.556 -0.009 0.000 0.294 171 H C 1.012 176.295 175.328 -0.074 0.000 1.079 171 H CA 0.407 56.419 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 2.926 123.435 120.500 0.015 0.000 2.712 172 R HA 0.335 4.670 4.340 -0.009 0.000 0.272 172 R C -3.636 172.636 176.300 -0.048 0.000 1.032 172 R CA -1.756 54.322 56.100 -0.037 0.000 0.874 172 R CB 0.766 31.020 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 -0.178 177.095 177.300 -0.045 0.000 1.342 173 P CA -0.211 62.843 63.100 -0.077 0.000 0.801 173 P CB 1.422 33.032 31.700 -0.151 0.000 0.920 174 G N 4.246 113.033 108.800 -0.023 0.000 2.394 174 G HA2 0.427 4.381 3.960 -0.009 0.000 0.298 174 G HA3 0.427 4.381 3.960 -0.009 0.000 0.298 174 G C 0.180 175.094 174.900 0.024 0.000 1.087 174 G CA -0.328 44.776 45.100 0.007 0.000 1.035 174 G HN 0.503 nan 8.290 nan 0.000 0.420 175 V N 0.541 120.494 119.914 0.065 0.000 3.789 175 V HA -0.310 3.804 4.120 -0.009 0.000 0.471 175 V C 1.018 177.129 176.094 0.028 0.000 1.698 175 V CA 0.732 63.078 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 1.157 121.567 120.400 0.017 0.000 2.141 176 K HA 0.166 4.480 4.320 -0.009 0.000 0.218 176 K C 0.774 177.331 176.600 -0.071 0.000 1.124 176 K CA 0.987 57.250 56.287 -0.040 0.000 1.450 176 K CB -1.548 30.930 32.500 -0.036 0.000 0.906 176 K HN 1.609 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 0.154 4.108 3.960 -0.009 0.000 0.218 177 G HA3 0.154 4.108 3.960 -0.009 0.000 0.218 177 G C 0.054 174.893 174.900 -0.101 0.000 0.891 177 G CA -0.309 44.743 45.100 -0.081 0.000 0.776 177 G HN 0.521 nan 8.290 nan 0.000 0.284 178 G N 0.484 109.202 108.800 -0.136 0.000 2.663 178 G HA2 0.437 4.391 3.960 -0.009 0.000 0.320 178 G HA3 0.437 4.391 3.960 -0.009 0.000 0.320 178 G C -0.861 174.027 174.900 -0.020 0.000 0.937 178 G CA -0.342 44.643 45.100 -0.191 0.000 1.332 178 G HN 0.133 nan 8.290 nan 0.000 0.461 179 Y N 3.252 123.333 120.300 -0.364 0.000 2.470 179 Y HA 0.264 4.808 4.550 -0.009 0.000 0.352 179 Y C 0.377 175.998 175.900 -0.465 0.000 0.967 179 Y CA -2.463 55.281 58.100 -0.593 0.000 1.121 179 Y CB -0.538 37.583 38.460 -0.564 0.000 1.149 179 Y HN 0.604 nan 8.280 nan 0.000 0.641 180 F N -1.162 118.829 119.950 0.068 0.000 3.048 180 F HA -0.257 4.265 4.527 -0.009 0.000 0.287 180 F C -1.987 173.788 175.800 -0.042 0.000 0.796 180 F CA -0.666 57.312 58.000 -0.037 0.000 1.111 180 F CB -2.401 36.469 39.000 -0.216 0.000 1.320 180 F HN 0.193 nan 8.300 nan 0.000 0.430 181 P HA 0.344 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 -0.090 63.026 63.100 0.026 0.000 0.771 181 P CB 1.175 32.864 31.700 -0.018 0.000 0.864 182 V N 2.710 122.635 119.914 0.018 0.000 2.763 182 V HA 0.066 4.180 4.120 -0.009 0.000 0.306 182 V C -1.483 174.603 176.094 -0.013 0.000 1.059 182 V CA -0.784 61.523 62.300 0.011 0.000 1.138 182 V CB -0.677 31.147 31.823 0.001 0.000 0.940 182 V HN 0.469 nan 8.190 nan 0.000 0.489 183 P HA -0.316 nan 4.420 nan 0.000 0.236 183 P C -1.286 175.998 177.300 -0.026 0.000 0.763 183 P CA 3.451 66.549 63.100 -0.003 0.000 1.069 183 P CB -1.801 29.907 31.700 0.012 0.000 0.743 184 P HA -0.225 nan 4.420 nan 0.000 0.233 184 P C 1.390 178.686 177.300 -0.007 0.000 1.141 184 P CA 2.309 65.366 63.100 -0.072 0.000 0.951 184 P CB -0.910 30.649 31.700 -0.236 0.000 0.778 185 V N -0.697 119.206 119.914 -0.018 0.000 2.809 185 V HA -0.059 4.055 4.120 -0.009 0.000 0.256 185 V C 1.351 177.419 176.094 -0.043 0.000 1.080 185 V CA 1.257 63.550 62.300 -0.012 0.000 1.102 185 V CB -1.069 30.730 31.823 -0.040 0.000 0.705 185 V HN 0.127 nan 8.190 nan 0.000 0.475 186 D N 0.557 120.945 120.400 -0.020 0.000 2.485 186 D HA 0.166 4.800 4.640 -0.009 0.000 0.221 186 D C 1.555 177.893 176.300 0.064 0.000 1.112 186 D CA 0.704 54.715 54.000 0.019 0.000 0.911 186 D CB 1.214 42.047 40.800 0.054 0.000 1.019 186 D HN 0.330 nan 8.370 nan 0.000 0.516 187 S N 3.026 118.772 115.700 0.076 0.000 2.574 187 S HA -0.257 4.207 4.470 -0.009 0.000 0.307 187 S C 0.842 175.486 174.600 0.073 0.000 1.244 187 S CA 1.206 59.450 58.200 0.074 0.000 1.144 187 S CB -0.501 62.756 63.200 0.094 0.000 1.130 187 S HN 1.272 nan 8.310 nan 0.000 0.444 188 A N -1.683 121.188 122.820 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 0.088 52.169 52.037 0.073 0.000 0.569 188 A CB -0.567 18.486 19.000 0.088 0.000 1.592 188 A HN 0.186 nan 8.150 nan 0.000 0.368 189 Q N -0.125 119.694 119.800 0.031 0.000 1.879 189 Q HA -0.116 4.218 4.340 -0.009 0.000 0.214 189 Q C 1.243 177.230 176.000 -0.022 0.000 0.973 189 Q CA 1.919 57.718 55.803 -0.007 0.000 0.856 189 Q CB -0.209 28.585 28.738 0.093 0.000 0.907 189 Q HN 0.919 nan 8.270 nan 0.000 0.436 190 D N 0.835 121.280 120.400 0.075 0.000 3.111 190 D HA -0.282 4.352 4.640 -0.009 0.000 0.190 190 D C 1.648 177.963 176.300 0.024 0.000 1.141 190 D CA 2.268 56.347 54.000 0.131 0.000 0.888 190 D CB -0.743 40.183 40.800 0.211 0.000 0.905 190 D HN 0.301 nan 8.370 nan 0.000 0.497 191 I N 0.343 120.872 120.570 -0.067 0.000 2.163 191 I HA -0.235 3.929 4.170 -0.009 0.000 0.243 191 I C 2.382 178.272 176.117 -0.378 0.000 1.085 191 I CA 1.441 62.462 61.300 -0.466 0.000 1.347 191 I CB -0.566 37.203 38.000 -0.384 0.000 1.044 191 I HN 0.008 nan 8.210 nan 0.000 0.408 192 R N 0.752 121.069 120.500 -0.305 0.000 2.078 192 R HA -0.054 4.280 4.340 -0.009 0.000 0.224 192 R C 2.425 178.587 176.300 -0.230 0.000 1.149 192 R CA 1.648 57.510 56.100 -0.397 0.000 0.916 192 R CB -1.091 28.684 30.300 -0.875 0.000 0.821 192 R HN 0.277 nan 8.270 nan 0.000 0.434 193 S N 1.294 116.923 115.700 -0.119 0.000 2.426 193 S HA -0.331 4.134 4.470 -0.009 0.000 0.259 193 S C 1.886 176.519 174.600 0.054 0.000 1.096 193 S CA 2.205 60.517 58.200 0.186 0.000 1.219 193 S CB -0.535 62.780 63.200 0.190 0.000 1.124 193 S HN 0.433 nan 8.310 nan 0.000 0.436 194 E N 0.989 121.173 120.200 -0.026 0.000 2.065 194 E HA -0.203 4.142 4.350 -0.009 0.000 0.201 194 E C 2.064 178.601 176.600 -0.105 0.000 1.016 194 E CA 1.782 58.144 56.400 -0.063 0.000 0.818 194 E CB -0.349 29.255 29.700 -0.161 0.000 0.749 194 E HN 0.582 nan 8.360 nan 0.000 0.453 195 M N -0.323 119.168 119.600 -0.181 0.000 2.144 195 M HA -0.237 4.238 4.480 -0.009 0.000 0.260 195 M C 2.430 178.673 176.300 -0.094 0.000 1.067 195 M CA 1.375 56.565 55.300 -0.184 0.000 1.095 195 M CB -0.476 31.978 32.600 -0.243 0.000 1.365 195 M HN 0.344 nan 8.290 nan 0.000 0.406 196 C N 0.516 119.804 119.300 -0.019 0.000 2.496 196 C HA -0.120 4.335 4.460 -0.009 0.000 0.281 196 C C 2.638 177.637 174.990 0.015 0.000 1.250 196 C CA 0.480 59.517 59.018 0.032 0.000 1.717 196 C CB -1.228 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 1.129 122.365 121.223 0.020 0.000 2.026 197 L HA -0.283 4.052 4.340 -0.009 0.000 0.231 197 L C 2.538 179.412 176.870 0.006 0.000 1.095 197 L CA 1.965 56.816 54.840 0.017 0.000 0.810 197 L CB -1.354 40.719 42.059 0.024 0.000 0.909 197 L HN 0.267 nan 8.230 nan 0.000 0.444 198 V N -1.029 118.880 119.914 -0.009 0.000 2.407 198 V HA -0.331 3.784 4.120 -0.009 0.000 0.248 198 V C 2.468 178.559 176.094 -0.006 0.000 1.055 198 V CA 2.052 64.346 62.300 -0.010 0.000 1.049 198 V CB -0.529 31.277 31.823 -0.027 0.000 0.662 198 V HN 0.390 nan 8.190 nan 0.000 0.455 199 M N -0.322 119.265 119.600 -0.021 0.000 2.073 199 M HA -0.251 4.223 4.480 -0.009 0.000 0.258 199 M C 2.372 178.682 176.300 0.017 0.000 1.070 199 M CA 2.187 57.482 55.300 -0.008 0.000 1.103 199 M CB -0.474 32.115 32.600 -0.018 0.000 1.321 199 M HN 0.413 nan 8.290 nan 0.000 0.405 200 E N -0.349 119.862 120.200 0.019 0.000 2.051 200 E HA -0.297 4.047 4.350 -0.009 0.000 0.192 200 E C 1.912 178.522 176.600 0.017 0.000 0.991 200 E CA 1.581 57.993 56.400 0.020 0.000 0.799 200 E CB -0.403 29.310 29.700 0.020 0.000 0.748 200 E HN 0.563 nan 8.360 nan 0.000 0.449 201 Q N 0.868 120.676 119.800 0.014 0.000 2.082 201 Q HA -0.272 4.062 4.340 -0.009 0.000 0.211 201 Q C 2.165 178.172 176.000 0.011 0.000 1.002 201 Q CA 2.210 58.020 55.803 0.012 0.000 0.868 201 Q CB -0.207 28.537 28.738 0.010 0.000 0.931 201 Q HN 0.194 nan 8.270 nan 0.000 0.414 202 M N -1.388 118.222 119.600 0.017 0.000 2.358 202 M HA -0.010 4.465 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 1.752 57.065 55.300 0.022 0.000 1.093 202 M CB 0.349 32.972 32.600 0.040 0.000 1.401 202 M HN 0.545 nan 8.290 nan 0.000 0.440 203 G N -0.699 108.112 108.800 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 -0.228 174.680 174.900 0.013 0.000 1.008 203 G CA -0.005 45.104 45.100 0.015 0.000 0.677 203 G HN 0.422 nan 8.290 nan 0.000 0.498 204 L N -0.243 120.994 121.223 0.023 0.000 2.448 204 L HA 0.891 5.225 4.340 -0.009 0.000 0.258 204 L C 0.581 177.462 176.870 0.019 0.000 1.104 204 L CA -1.509 53.346 54.840 0.025 0.000 0.800 204 L CB 1.045 43.140 42.059 0.059 0.000 1.241 204 L HN -0.113 nan 8.230 nan 0.000 0.472 205 V N 1.189 121.110 119.914 0.012 0.000 2.409 205 V HA 0.387 4.501 4.120 -0.009 0.000 0.291 205 V C -0.107 176.014 176.094 0.045 0.000 1.020 205 V CA -0.634 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 4.877 124.823 119.914 0.052 0.000 2.607 206 V HA 0.339 4.453 4.120 -0.009 0.000 0.289 206 V C 0.852 176.982 176.094 0.060 0.000 1.053 206 V CA -0.108 62.236 62.300 0.074 0.000 0.996 206 V CB 1.599 33.465 31.823 0.073 0.000 0.995 206 V HN 0.981 nan 8.190 nan 0.000 0.476 207 E N 2.381 122.626 120.200 0.075 0.000 2.514 207 E HA 0.556 4.900 4.350 -0.009 0.000 0.215 207 E C 0.115 176.737 176.600 0.037 0.000 0.946 207 E CA 0.566 57.001 56.400 0.058 0.000 1.038 207 E CB 1.390 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 1.272 124.121 122.820 0.050 0.000 2.624 208 A HA 0.316 4.630 4.320 -0.009 0.000 0.303 208 A C -1.691 175.979 177.584 0.143 0.000 0.885 208 A CA -0.918 51.130 52.037 0.018 0.000 0.639 208 A CB 0.043 19.050 19.000 0.012 0.000 1.263 208 A HN 0.303 nan 8.150 nan 0.000 0.396 209 H N 0.040 119.181 119.070 0.119 0.000 2.928 209 H HA 1.010 5.561 4.556 -0.009 0.000 0.371 209 H C -0.619 174.806 175.328 0.162 0.000 1.186 209 H CA -0.137 55.961 56.048 0.083 0.000 1.134 209 H CB 1.128 30.911 29.762 0.036 0.000 1.824 209 H HN 2.040 nan 8.280 nan 0.000 0.554 210 H N -2.166 117.118 119.070 0.356 0.000 2.864 210 H HA 0.246 4.797 4.556 -0.009 0.000 0.265 210 H C -1.650 173.777 175.328 0.165 0.000 1.452 210 H CA -0.996 55.242 56.048 0.316 0.000 1.153 210 H CB 0.413 30.347 29.762 0.287 0.000 1.792 210 H HN 0.868 nan 8.280 nan 0.000 0.472 211 H N 1.215 120.458 119.070 0.288 0.000 2.646 211 H HA 0.227 4.777 4.556 -0.010 0.000 0.325 211 H C -0.058 175.439 175.328 0.282 0.000 1.075 211 H CA 0.042 56.156 56.048 0.110 0.000 1.421 211 H CB 1.072 30.915 29.762 0.135 0.000 1.461 211 H HN 0.623 nan 8.280 nan 0.000 0.525 212 E N 2.702 122.887 120.200 -0.026 0.000 4.367 212 E HA 0.074 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 0.610 30.211 29.700 -0.166 0.000 1.642 212 E HN 0.460 nan 8.360 nan 0.000 0.783 213 V N -0.097 119.606 119.914 -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 -0.404 61.651 62.300 -0.409 0.000 1.383 213 V CB -0.301 31.119 31.823 -0.672 0.000 1.388 213 V HN 0.438 nan 8.190 nan 0.000 0.551 214 A N -0.156 122.626 122.820 -0.064 0.000 2.357 214 A HA 0.599 4.913 4.320 -0.009 0.000 0.295 214 A C 1.204 178.889 177.584 0.167 0.000 1.121 214 A CA 0.297 52.368 52.037 0.056 0.000 0.742 214 A CB 1.050 20.109 19.000 0.098 0.000 1.181 214 A HN 0.500 nan 8.150 nan 0.000 0.454 215 T N 0.854 115.500 114.554 0.153 0.000 2.850 215 T HA -0.355 3.990 4.350 -0.009 0.000 0.232 215 T C 1.087 175.864 174.700 0.128 0.000 1.186 215 T CA 2.501 64.682 62.100 0.135 0.000 1.104 215 T CB -0.636 68.381 68.868 0.249 0.000 0.792 215 T HN 1.988 nan 8.240 nan 0.000 0.505 216 A N 1.139 124.151 122.820 0.320 0.000 2.938 216 A HA 0.661 4.975 4.320 -0.009 0.000 0.344 216 A C 1.143 178.995 177.584 0.448 0.000 1.142 216 A CA 0.199 52.428 52.037 0.321 0.000 0.841 216 A CB -0.190 18.975 19.000 0.275 0.000 1.083 216 A HN 1.769 nan 8.150 nan 0.000 0.479 217 G N 0.532 109.444 108.800 0.188 0.000 2.248 217 G HA2 -0.202 3.752 3.960 -0.009 0.000 0.263 217 G HA3 -0.202 3.752 3.960 -0.009 0.000 0.263 217 G C -0.009 174.601 174.900 -0.483 0.000 1.082 217 G CA 0.070 45.143 45.100 -0.045 0.000 0.863 217 G HN 0.743 nan 8.290 nan 0.000 0.495 218 Q N -0.093 119.222 119.800 -0.810 0.000 2.307 218 Q HA 0.345 4.680 4.340 -0.009 0.000 0.259 218 Q C 0.115 175.480 176.000 -1.058 0.000 0.998 218 Q CA 0.176 55.269 55.803 -1.184 0.000 0.923 218 Q CB 0.341 28.426 28.738 -1.088 0.000 1.196 218 Q HN 0.624 nan 8.270 nan 0.000 0.416 219 N N 2.322 120.350 118.700 -1.120 0.000 2.238 219 N HA 0.331 5.065 4.740 -0.009 0.000 0.302 219 N C -1.500 173.196 175.510 -1.358 0.000 1.072 219 N CA -0.605 51.759 53.050 -1.144 0.000 0.792 219 N CB 2.079 40.021 38.487 -0.908 0.000 1.425 219 N HN 0.422 nan 8.380 nan 0.000 0.478 220 E N 1.420 121.099 120.200 -0.868 0.000 2.292 220 E HA 0.527 4.872 4.350 -0.009 0.000 0.272 220 E C -1.761 174.685 176.600 -0.257 0.000 0.881 220 E CA -0.740 55.327 56.400 -0.554 0.000 0.754 220 E CB 1.571 30.972 29.700 -0.498 0.000 1.201 220 E HN 0.221 nan 8.360 nan 0.000 0.425 221 V N 2.419 122.410 119.914 0.129 0.000 2.531 221 V HA 0.718 4.832 4.120 -0.009 0.000 0.301 221 V C -0.267 176.027 176.094 0.334 0.000 1.034 221 V CA -0.763 61.705 62.300 0.281 0.000 0.865 221 V CB 1.315 33.338 31.823 0.334 0.000 0.995 221 V HN 0.780 nan 8.190 nan 0.000 0.424 222 A N 3.213 126.169 122.820 0.225 0.000 2.312 222 A HA 0.915 5.230 4.320 -0.009 0.000 0.328 222 A C -0.045 177.633 177.584 0.158 0.000 1.158 222 A CA -0.471 51.661 52.037 0.159 0.000 0.821 222 A CB 1.270 20.343 19.000 0.122 0.000 1.170 222 A HN 0.752 nan 8.150 nan 0.000 0.490 223 T N 1.658 116.279 114.554 0.112 0.000 2.928 223 T HA 0.349 4.694 4.350 -0.009 0.000 0.296 223 T C -0.129 174.618 174.700 0.078 0.000 1.000 223 T CA -0.506 61.656 62.100 0.102 0.000 0.989 223 T CB 1.031 69.977 68.868 0.131 0.000 1.005 223 T HN 0.695 nan 8.240 nan 0.000 0.442 224 R N 2.358 122.901 120.500 0.072 0.000 2.504 224 R HA 0.150 4.484 4.340 -0.009 0.000 0.291 224 R C 0.587 176.844 176.300 -0.072 0.000 0.974 224 R CA -0.184 55.964 56.100 0.081 0.000 1.077 224 R CB -0.093 30.193 30.300 -0.024 0.000 0.926 224 R HN 0.634 nan 8.270 nan 0.000 0.407 225 F N 1.996 121.943 119.950 -0.005 0.000 2.670 225 F HA -0.136 4.385 4.527 -0.009 0.000 0.325 225 F C 0.240 176.029 175.800 -0.018 0.000 1.125 225 F CA -0.064 57.923 58.000 -0.021 0.000 1.345 225 F CB 0.181 39.160 39.000 -0.034 0.000 1.019 225 F HN 0.574 nan 8.300 nan 0.000 0.640 226 N N -2.110 116.569 118.700 -0.036 0.000 3.701 226 N HA 0.483 5.217 4.740 -0.009 0.000 0.328 226 N C -1.604 173.925 175.510 0.031 0.000 1.359 226 N CA -0.011 52.978 53.050 -0.101 0.000 0.622 226 N CB 1.181 39.601 38.487 -0.112 0.000 3.393 226 N HN 0.945 nan 8.380 nan 0.000 0.505 227 T N -0.788 113.784 114.554 0.030 0.000 2.876 227 T HA 0.378 4.723 4.350 -0.009 0.000 0.289 227 T C 1.214 175.982 174.700 0.114 0.000 1.014 227 T CA -0.602 61.545 62.100 0.079 0.000 0.986 227 T CB 1.449 70.351 68.868 0.056 0.000 1.021 227 T HN 0.603 nan 8.240 nan 0.000 0.458 228 M N 1.773 121.495 119.600 0.204 0.000 2.255 228 M HA -0.128 4.347 4.480 -0.009 0.000 0.260 228 M C 2.029 178.424 176.300 0.159 0.000 1.069 228 M CA 2.472 57.867 55.300 0.158 0.000 1.089 228 M CB -2.313 30.397 32.600 0.183 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 4.122 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 2.340 64.541 62.100 0.169 0.000 1.157 229 T CB -0.402 68.511 68.868 0.075 0.000 0.861 229 T HN 0.409 nan 8.240 nan 0.000 0.445 230 K N 0.892 121.358 120.400 0.109 0.000 1.973 230 K HA -0.046 4.268 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 1.420 57.757 56.287 0.083 0.000 0.937 230 K CB -0.175 32.345 32.500 0.033 0.000 0.721 230 K HN 0.138 nan 8.250 nan 0.000 0.438 231 K N 0.432 120.865 120.400 0.055 0.000 2.020 231 K HA -0.198 4.117 4.320 -0.009 0.000 0.212 231 K C 1.821 178.491 176.600 0.117 0.000 1.050 231 K CA 1.828 58.135 56.287 0.034 0.000 0.929 231 K CB -0.604 31.870 32.500 -0.043 0.000 0.714 231 K HN 0.245 nan 8.250 nan 0.000 0.443 232 A N 1.930 124.884 122.820 0.223 0.000 1.881 232 A HA -0.316 3.998 4.320 -0.009 0.000 0.219 232 A C 2.023 179.572 177.584 -0.059 0.000 1.215 232 A CA 2.579 54.770 52.037 0.257 0.000 0.648 232 A CB -1.362 17.837 19.000 0.332 0.000 0.832 232 A HN 0.792 nan 8.150 nan 0.000 0.455 233 D N -0.466 120.008 120.400 0.124 0.000 2.263 233 D HA -0.177 4.458 4.640 -0.009 0.000 0.208 233 D C 1.475 177.805 176.300 0.050 0.000 0.971 233 D CA 1.412 55.484 54.000 0.121 0.000 0.867 233 D CB -0.486 40.528 40.800 0.356 0.000 0.929 233 D HN 0.694 nan 8.370 nan 0.000 0.492 234 E N 0.238 120.469 120.200 0.052 0.000 2.106 234 E HA -0.097 4.248 4.350 -0.009 0.000 0.192 234 E C 2.366 178.995 176.600 0.048 0.000 0.984 234 E CA 0.291 56.721 56.400 0.050 0.000 0.806 234 E CB 0.119 29.846 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 2.333 178.409 176.117 -0.069 0.000 1.097 235 I CA 1.273 62.533 61.300 -0.067 0.000 1.363 235 I CB -0.993 36.916 38.000 -0.153 0.000 1.051 235 I HN 0.104 nan 8.210 nan 0.000 0.413 236 Q N 0.277 120.018 119.800 -0.099 0.000 2.152 236 Q HA -0.163 4.172 4.340 -0.009 0.000 0.206 236 Q C 2.128 178.135 176.000 0.012 0.000 0.985 236 Q CA 1.398 57.160 55.803 -0.069 0.000 0.863 236 Q CB -0.268 28.436 28.738 -0.058 0.000 0.904 236 Q HN 0.420 nan 8.270 nan 0.000 0.422 237 I N -1.150 119.447 120.570 0.045 0.000 2.296 237 I HA -0.198 3.966 4.170 -0.009 0.000 0.242 237 I C 2.082 178.259 176.117 0.101 0.000 1.087 237 I CA 0.690 62.041 61.300 0.084 0.000 1.393 237 I CB -1.638 36.402 38.000 0.068 0.000 1.093 237 I HN 0.176 nan 8.210 nan 0.000 0.421 238 Y N 2.627 122.906 120.300 -0.034 0.000 2.133 238 Y HA -0.350 4.194 4.550 -0.009 0.000 0.279 238 Y C 2.546 178.376 175.900 -0.117 0.000 1.209 238 Y CA 2.109 60.176 58.100 -0.054 0.000 1.152 238 Y CB -0.182 38.241 38.460 -0.061 0.000 0.961 238 Y HN 0.082 nan 8.280 nan 0.000 0.512 239 K N -1.056 119.355 120.400 0.019 0.000 1.973 239 K HA -0.242 4.072 4.320 -0.009 0.000 0.210 239 K C 2.026 178.552 176.600 -0.123 0.000 1.045 239 K CA 1.713 57.856 56.287 -0.240 0.000 0.937 239 K CB -1.173 31.086 32.500 -0.402 0.000 0.721 239 K HN 0.465 nan 8.250 nan 0.000 0.438 240 Y N 2.042 122.288 120.300 -0.091 0.000 2.132 240 Y HA -0.321 4.224 4.550 -0.009 0.000 0.280 240 Y C 2.090 177.966 175.900 -0.038 0.000 1.193 240 Y CA 1.405 59.505 58.100 -0.000 0.000 1.157 240 Y CB -0.413 38.056 38.460 0.015 0.000 0.966 240 Y HN -0.182 nan 8.280 nan 0.000 0.511 241 V N -1.018 118.877 119.914 -0.031 0.000 2.307 241 V HA -0.284 3.830 4.120 -0.009 0.000 0.245 241 V C 2.304 178.229 176.094 -0.282 0.000 1.045 241 V CA 1.608 63.810 62.300 -0.163 0.000 1.024 241 V CB -0.540 31.224 31.823 -0.099 0.000 0.651 241 V HN 0.387 nan 8.190 nan 0.000 0.449 242 V N -0.410 119.283 119.914 -0.368 0.000 2.220 242 V HA -0.362 3.752 4.120 -0.009 0.000 0.246 242 V C 2.177 178.070 176.094 -0.334 0.000 1.049 242 V CA 2.652 64.639 62.300 -0.523 0.000 1.003 242 V CB -1.024 30.334 31.823 -0.775 0.000 0.634 242 V HN 0.656 nan 8.190 nan 0.000 0.444 243 H N -0.235 118.716 119.070 -0.197 0.000 2.330 243 H HA -0.273 4.278 4.556 -0.009 0.000 0.290 243 H C 2.373 177.610 175.328 -0.152 0.000 1.111 243 H CA 2.329 58.300 56.048 -0.129 0.000 1.226 243 H CB -0.041 29.685 29.762 -0.061 0.000 1.355 243 H HN 0.482 nan 8.280 nan 0.000 0.485 244 N N -0.726 117.910 118.700 -0.106 0.000 2.148 244 N HA -0.104 4.630 4.740 -0.009 0.000 0.186 244 N C 1.926 177.398 175.510 -0.064 0.000 1.031 244 N CA 1.031 53.981 53.050 -0.166 0.000 0.848 244 N CB 0.125 38.358 38.487 -0.423 0.000 1.005 244 N HN -0.015 nan 8.380 nan 0.000 0.427 245 V N 1.283 121.116 119.914 -0.135 0.000 2.295 245 V HA -0.226 3.888 4.120 -0.009 0.000 0.246 245 V C 2.295 178.336 176.094 -0.089 0.000 1.049 245 V CA 1.904 64.128 62.300 -0.126 0.000 1.024 245 V CB -1.060 30.583 31.823 -0.301 0.000 0.648 245 V HN 0.367 nan 8.190 nan 0.000 0.447 246 A N -0.109 122.617 122.820 -0.157 0.000 1.903 246 A HA -0.362 3.952 4.320 -0.009 0.000 0.219 246 A C 2.288 179.917 177.584 0.074 0.000 1.191 246 A CA 2.533 54.516 52.037 -0.091 0.000 0.638 246 A CB -0.934 17.987 19.000 -0.131 0.000 0.823 246 A HN 0.766 nan 8.150 nan 0.000 0.451 247 H N -0.208 118.857 119.070 -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 1.530 57.597 56.048 0.033 0.000 1.353 247 H CB -0.299 29.466 29.762 0.005 0.000 1.414 247 H HN 0.559 nan 8.280 nan 0.000 0.536 248 R N -0.362 120.289 120.500 0.251 0.000 2.189 248 R HA -0.078 4.256 4.340 -0.009 0.000 0.223 248 R C 1.701 178.148 176.300 0.245 0.000 1.092 248 R CA 0.811 57.044 56.100 0.222 0.000 0.989 248 R CB -0.414 30.021 30.300 0.225 0.000 0.876 248 R HN 0.287 nan 8.270 nan 0.000 0.457 249 F N -0.893 119.031 119.950 -0.043 0.000 2.234 249 F HA 0.101 4.622 4.527 -0.009 0.000 0.296 249 F C 1.731 177.496 175.800 -0.059 0.000 1.089 249 F CA 0.918 58.893 58.000 -0.042 0.000 1.343 249 F CB 0.580 39.564 39.000 -0.028 0.000 1.040 249 F HN 0.393 nan 8.300 nan 0.000 0.498 250 G N -0.121 108.731 108.800 0.087 0.000 2.870 250 G HA2 -0.084 3.870 3.960 -0.009 0.000 0.216 250 G HA3 -0.084 3.870 3.960 -0.009 0.000 0.216 250 G C -0.092 174.819 174.900 0.019 0.000 0.973 250 G CA -0.635 44.462 45.100 -0.006 0.000 0.807 250 G HN 0.144 nan 8.290 nan 0.000 0.573 251 K N 0.181 120.618 120.400 0.062 0.000 2.280 251 K HA 0.742 5.056 4.320 -0.009 0.000 0.234 251 K C -0.680 175.982 176.600 0.104 0.000 1.028 251 K CA -0.619 55.724 56.287 0.094 0.000 0.882 251 K CB 1.676 34.241 32.500 0.108 0.000 1.194 251 K HN -0.013 nan 8.250 nan 0.000 0.458 252 T N 0.567 115.209 114.554 0.146 0.000 2.867 252 T HA 0.567 4.912 4.350 -0.009 0.000 0.282 252 T C -1.120 173.638 174.700 0.096 0.000 1.000 252 T CA -0.494 61.704 62.100 0.163 0.000 1.042 252 T CB 1.187 70.189 68.868 0.223 0.000 0.973 252 T HN 0.604 nan 8.240 nan 0.000 0.465 253 A N 2.348 125.224 122.820 0.093 0.000 2.350 253 A HA 0.781 5.095 4.320 -0.009 0.000 0.324 253 A C -0.176 177.416 177.584 0.013 0.000 1.118 253 A CA -0.632 51.375 52.037 -0.050 0.000 0.783 253 A CB 1.670 20.549 19.000 -0.201 0.000 1.236 253 A HN 0.687 nan 8.150 nan 0.000 0.457 254 T N 1.221 115.686 114.554 -0.148 0.000 2.928 254 T HA 0.506 4.850 4.350 -0.009 0.000 0.296 254 T C -0.995 173.613 174.700 -0.153 0.000 1.000 254 T CA -0.210 61.880 62.100 -0.017 0.000 0.989 254 T CB 0.044 68.986 68.868 0.124 0.000 1.005 254 T HN 0.359 nan 8.240 nan 0.000 0.442 255 F N 4.731 124.809 119.950 0.213 0.000 2.757 255 F HA 0.317 4.839 4.527 -0.009 0.000 0.292 255 F C 1.094 176.989 175.800 0.157 0.000 1.204 255 F CA -0.657 57.451 58.000 0.180 0.000 1.417 255 F CB -0.592 38.479 39.000 0.119 0.000 1.001 255 F HN 0.471 nan 8.300 nan 0.000 0.508 256 M N -0.552 119.179 119.600 0.217 0.000 2.255 256 M HA 0.381 4.855 4.480 -0.009 0.000 0.336 256 M C -1.870 174.532 176.300 0.169 0.000 1.135 256 M CA -1.640 53.759 55.300 0.165 0.000 1.145 256 M CB 0.349 33.012 32.600 0.106 0.000 1.473 256 M HN -0.266 nan 8.290 nan 0.000 0.462 257 P HA 0.009 nan 4.420 nan 0.000 0.224 257 P C -0.044 177.339 177.300 0.137 0.000 1.157 257 P CA 1.292 64.476 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 -0.580 119.876 120.400 0.093 0.000 3.350 258 K HA 0.214 4.528 4.320 -0.009 0.000 0.167 258 K C -1.887 174.722 176.600 0.015 0.000 1.058 258 K CA -1.357 54.979 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 1.499 64.533 63.100 -0.110 0.000 0.880 259 P CB 0.069 31.657 31.700 -0.186 0.000 0.791 260 M N -3.291 116.245 119.600 -0.107 0.000 2.690 260 M HA 0.552 5.026 4.480 -0.009 0.000 0.302 260 M C -0.592 175.788 176.300 0.134 0.000 1.234 260 M CA -1.322 53.970 55.300 -0.014 0.000 0.853 260 M CB 1.663 34.224 32.600 -0.064 0.000 1.748 260 M HN -0.294 nan 8.290 nan 0.000 0.469 261 F N 1.496 121.438 119.950 -0.013 0.000 2.405 261 F HA 0.656 5.177 4.527 -0.010 0.000 0.355 261 F C 0.705 176.530 175.800 0.040 0.000 1.121 261 F CA 0.109 58.121 58.000 0.021 0.000 1.112 261 F CB 0.854 39.862 39.000 0.013 0.000 1.126 261 F HN 0.914 nan 8.300 nan 0.000 0.481 262 G N 3.921 112.576 108.800 -0.242 0.000 2.207 262 G HA2 -0.237 3.717 3.960 -0.009 0.000 0.216 262 G HA3 -0.237 3.717 3.960 -0.009 0.000 0.216 262 G C -0.421 174.443 174.900 -0.061 0.000 1.053 262 G CA 0.314 45.207 45.100 -0.346 0.000 0.764 262 G HN 0.786 nan 8.290 nan 0.000 0.495 263 D N -1.483 118.960 120.400 0.073 0.000 2.750 263 D HA 0.321 4.955 4.640 -0.009 0.000 0.142 263 D C 1.344 177.753 176.300 0.183 0.000 1.370 263 D CA 0.245 54.336 54.000 0.153 0.000 1.563 263 D CB 0.232 41.163 40.800 0.218 0.000 1.697 263 D HN 0.035 nan 8.370 nan 0.000 0.188 264 N N -0.735 118.131 118.700 0.277 0.000 1.842 264 N HA 0.078 4.813 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 0.746 53.911 53.050 0.192 0.000 0.722 264 N CB 0.965 39.499 38.487 0.078 0.000 1.040 264 N HN 0.360 nan 8.380 nan 0.000 0.534 265 G N 2.644 111.676 108.800 0.387 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 0.239 175.291 174.900 0.254 0.000 0.110 265 G CA 1.072 46.389 45.100 0.361 0.000 1.187 265 G HN 0.389 nan 8.290 nan 0.000 0.548 266 S N 1.247 117.108 115.700 0.269 0.000 2.574 266 S HA 0.382 4.846 4.470 -0.009 0.000 0.302 266 S C 0.916 175.602 174.600 0.144 0.000 1.270 266 S CA 0.163 58.443 58.200 0.134 0.000 1.040 266 S CB 1.279 64.576 63.200 0.163 0.000 0.767 266 S HN 1.938 nan 8.310 nan 0.000 0.494 267 G N 0.354 109.219 108.800 0.109 0.000 2.706 267 G HA2 0.558 4.513 3.960 -0.009 0.000 0.297 267 G HA3 0.558 4.513 3.960 -0.009 0.000 0.297 267 G C -1.174 173.787 174.900 0.103 0.000 1.403 267 G CA -1.014 44.163 45.100 0.129 0.000 0.954 267 G HN 0.774 nan 8.290 nan 0.000 0.500 268 M N 2.822 122.490 119.600 0.113 0.000 2.152 268 M HA 0.367 4.841 4.480 -0.009 0.000 0.354 268 M C -0.301 176.092 176.300 0.154 0.000 1.173 268 M CA -0.508 54.841 55.300 0.082 0.000 1.110 268 M CB -0.233 32.391 32.600 0.039 0.000 1.366 268 M HN 0.650 nan 8.290 nan 0.000 0.415 269 H N 2.922 121.993 119.070 0.002 0.000 2.790 269 H HA 0.248 4.798 4.556 -0.009 0.000 0.358 269 H C -0.535 174.794 175.328 0.001 0.000 1.103 269 H CA -0.550 55.495 56.048 -0.005 0.000 1.426 269 H CB 0.611 30.353 29.762 -0.034 0.000 1.424 269 H HN 0.789 nan 8.280 nan 0.000 0.599 270 C N 2.820 122.212 119.300 0.154 0.000 2.397 270 C HA 0.331 4.785 4.460 -0.009 0.000 0.325 270 C C -0.125 175.007 174.990 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 0.829 nan 8.230 nan 0.000 0.457 271 H N 3.587 122.692 119.070 0.058 0.000 2.487 271 H HA 0.739 5.290 4.556 -0.009 0.000 0.333 271 H C 0.210 175.414 175.328 -0.206 0.000 1.114 271 H CA -0.331 55.682 56.048 -0.058 0.000 1.310 271 H CB 1.295 31.026 29.762 -0.052 0.000 1.462 271 H HN 0.834 nan 8.280 nan 0.000 0.516 272 M N 0.792 120.239 119.600 -0.255 0.000 2.833 272 M HA 0.518 4.993 4.480 -0.009 0.000 0.270 272 M C -1.532 174.248 176.300 -0.866 0.000 1.209 272 M CA -0.898 54.019 55.300 -0.639 0.000 0.826 272 M CB 2.707 34.750 32.600 -0.929 0.000 1.657 272 M HN 0.600 nan 8.290 nan 0.000 0.492 273 S N 1.373 116.407 115.700 -1.109 0.000 2.675 273 S HA 0.574 5.039 4.470 -0.009 0.000 0.297 273 S C -1.952 172.065 174.600 -0.971 0.000 1.035 273 S CA -0.945 56.267 58.200 -1.647 0.000 0.852 273 S CB 1.108 63.628 63.200 -1.134 0.000 1.051 273 S HN 1.115 nan 8.310 nan 0.000 0.451 274 L N 1.735 122.445 121.223 -0.854 0.000 2.334 274 L HA 1.115 5.449 4.340 -0.009 0.000 0.270 274 L C 0.291 177.128 176.870 -0.054 0.000 1.018 274 L CA -0.740 53.974 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 1.129 nan 8.230 nan 0.000 0.443 275 A N 0.440 123.249 122.820 -0.018 0.000 2.515 275 A HA 0.807 5.121 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 20.924 19.000 -0.024 0.000 1.307 275 A HN 0.614 nan 8.150 nan 0.000 0.408 276 K N 0.259 120.673 120.400 0.023 0.000 2.218 276 K HA 0.169 4.484 4.320 -0.009 0.000 0.222 276 K C 1.199 177.808 176.600 0.014 0.000 1.030 276 K CA 1.220 57.520 56.287 0.021 0.000 0.946 276 K CB -0.414 32.097 32.500 0.019 0.000 1.000 276 K HN 0.753 nan 8.250 nan 0.000 0.461 277 N N -0.884 117.822 118.700 0.009 0.000 2.335 277 N HA 0.055 4.789 4.740 -0.009 0.000 0.197 277 N C 0.661 176.174 175.510 0.006 0.000 1.045 277 N CA 1.169 54.223 53.050 0.007 0.000 0.928 277 N CB 0.241 38.730 38.487 0.004 0.000 1.118 277 N HN 0.338 nan 8.380 nan 0.000 0.471 278 G N 1.222 110.024 108.800 0.002 0.000 5.252 278 G HA2 0.203 4.157 3.960 -0.009 0.000 0.214 278 G HA3 0.203 4.157 3.960 -0.009 0.000 0.214 278 G C -0.829 174.067 174.900 -0.007 0.000 0.817 278 G CA -0.228 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 -1.410 113.141 114.554 -0.006 0.000 2.949 279 T HA 0.421 4.766 4.350 -0.009 0.000 0.300 279 T C -0.436 174.264 174.700 -0.001 0.000 0.988 279 T CA -0.981 61.117 62.100 -0.005 0.000 0.993 279 T CB 0.949 69.818 68.868 0.002 0.000 0.984 279 T HN 0.332 nan 8.240 nan 0.000 0.442 280 N N 4.172 122.868 118.700 -0.007 0.000 2.558 280 N HA 0.208 4.942 4.740 -0.009 0.000 0.233 280 N C 1.037 176.588 175.510 0.069 0.000 1.038 280 N CA -1.098 51.956 53.050 0.006 0.000 0.934 280 N CB 0.845 39.299 38.487 -0.056 0.000 1.175 280 N HN 0.452 nan 8.380 nan 0.000 0.512 281 L N -1.107 120.173 121.223 0.094 0.000 2.922 281 L HA 0.037 4.371 4.340 -0.009 0.000 0.255 281 L C 0.225 177.170 176.870 0.125 0.000 1.165 281 L CA 0.644 55.536 54.840 0.088 0.000 0.875 281 L CB -1.991 40.106 42.059 0.064 0.000 1.075 281 L HN 0.491 nan 8.230 nan 0.000 0.453 282 F N -0.527 119.373 119.950 -0.082 0.000 2.714 282 F HA 0.264 4.785 4.527 -0.009 0.000 0.294 282 F C 1.886 177.639 175.800 -0.079 0.000 1.120 282 F CA -0.026 57.913 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 0.200 nan 8.300 nan 0.000 0.589 283 S N -0.893 114.856 115.700 0.083 0.000 2.661 283 S HA 0.671 5.135 4.470 -0.009 0.000 0.265 283 S C 0.342 174.944 174.600 0.004 0.000 1.225 283 S CA 0.359 58.572 58.200 0.021 0.000 0.986 283 S CB 0.664 63.864 63.200 0.001 0.000 1.008 283 S HN 0.544 nan 8.310 nan 0.000 0.565 284 G N 1.149 109.946 108.800 -0.005 0.000 2.302 284 G HA2 0.125 4.079 3.960 -0.009 0.000 0.264 284 G HA3 0.125 4.079 3.960 -0.009 0.000 0.264 284 G C -1.520 173.376 174.900 -0.005 0.000 1.335 284 G CA -0.026 45.072 45.100 -0.003 0.000 0.982 284 G HN 0.832 nan 8.290 nan 0.000 0.473 285 D N 0.172 120.575 120.400 0.005 0.000 2.549 285 D HA 0.500 5.135 4.640 -0.009 0.000 0.270 285 D C 0.146 176.465 176.300 0.032 0.000 1.181 285 D CA 0.326 54.334 54.000 0.012 0.000 1.070 285 D CB 1.559 42.368 40.800 0.016 0.000 1.154 285 D HN 1.550 nan 8.370 nan 0.000 0.602 286 K N -0.176 120.256 120.400 0.054 0.000 6.320 286 K HA -0.245 4.070 4.320 -0.009 0.000 0.744 286 K C -1.437 175.260 176.600 0.162 0.000 1.766 286 K CA -0.265 56.083 56.287 0.101 0.000 1.669 286 K CB -2.139 30.413 32.500 0.087 0.000 2.014 286 K HN 0.655 nan 8.250 nan 0.000 0.322 287 Y N 1.470 121.782 120.300 0.021 0.000 2.666 287 Y HA -0.189 4.356 4.550 -0.009 0.000 0.047 287 Y C 0.678 176.587 175.900 0.015 0.000 1.851 287 Y CA 2.139 60.258 58.100 0.032 0.000 1.295 287 Y CB -1.221 37.269 38.460 0.051 0.000 1.947 287 Y HN 1.884 nan 8.280 nan 0.000 0.279 288 A N 2.963 125.484 122.820 -0.498 0.000 2.783 288 A HA 0.148 4.463 4.320 -0.009 0.000 0.292 288 A C 2.486 179.927 177.584 -0.240 0.000 1.495 288 A CA 2.350 54.096 52.037 -0.485 0.000 0.787 288 A CB -1.890 16.570 19.000 -0.900 0.000 1.017 288 A HN 3.117 nan 8.150 nan 0.000 0.516 289 G N -2.254 106.469 108.800 -0.129 0.000 2.512 289 G HA2 0.105 4.060 3.960 -0.009 0.000 0.254 289 G HA3 0.105 4.060 3.960 -0.009 0.000 0.254 289 G C 0.349 175.215 174.900 -0.058 0.000 1.199 289 G CA 0.165 45.221 45.100 -0.074 0.000 0.941 289 G HN 2.203 nan 8.290 nan 0.000 0.569 290 L N -1.989 119.208 121.223 -0.044 0.000 5.435 290 L HA 0.125 4.459 4.340 -0.009 0.000 0.289 290 L C 0.530 177.392 176.870 -0.013 0.000 1.068 290 L CA 1.769 56.593 54.840 -0.027 0.000 1.213 290 L CB -0.855 41.181 42.059 -0.040 0.000 1.970 290 L HN 2.885 nan 8.230 nan 0.000 0.824 291 S N -2.265 113.421 115.700 -0.023 0.000 2.608 291 S HA 0.416 4.880 4.470 -0.009 0.000 0.285 291 S C -0.001 174.606 174.600 0.013 0.000 1.108 291 S CA -0.068 58.129 58.200 -0.004 0.000 0.858 291 S CB 1.593 64.782 63.200 -0.019 0.000 1.077 291 S HN 0.765 nan 8.310 nan 0.000 0.450 292 E N 1.493 121.743 120.200 0.083 0.000 2.351 292 E HA -0.334 4.011 4.350 -0.009 0.000 0.249 292 E C 1.892 178.701 176.600 0.348 0.000 1.062 292 E CA 2.961 59.512 56.400 0.252 0.000 1.066 292 E CB -0.416 29.389 29.700 0.175 0.000 0.955 292 E HN 0.659 nan 8.360 nan 0.000 0.504 293 Q N -0.640 119.226 119.800 0.110 0.000 2.045 293 Q HA -0.371 3.964 4.340 -0.009 0.000 0.215 293 Q C 2.179 178.122 176.000 -0.095 0.000 1.026 293 Q CA 2.214 58.003 55.803 -0.024 0.000 0.885 293 Q CB -0.958 27.693 28.738 -0.145 0.000 0.984 293 Q HN 0.481 nan 8.270 nan 0.000 0.414 294 A N 0.809 123.375 122.820 -0.424 0.000 1.881 294 A HA -0.254 4.060 4.320 -0.009 0.000 0.219 294 A C 2.286 179.739 177.584 -0.218 0.000 1.215 294 A CA 2.191 53.812 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 4.038 4.340 -0.009 0.000 0.217 295 L C 2.544 179.258 176.870 -0.259 0.000 1.077 295 L CA 2.337 57.036 54.840 -0.235 0.000 0.769 295 L CB -1.178 40.738 42.059 -0.238 0.000 0.890 295 L HN 0.564 nan 8.230 nan 0.000 0.435 296 Y N -2.921 117.364 120.300 -0.024 0.000 2.207 296 Y HA -0.305 4.239 4.550 -0.009 0.000 0.287 296 Y C 2.447 178.350 175.900 0.004 0.000 1.156 296 Y CA 1.530 59.634 58.100 0.007 0.000 1.182 296 Y CB -0.767 37.702 38.460 0.014 0.000 0.979 296 Y HN 0.079 nan 8.280 nan 0.000 0.521 297 Y N 0.307 120.629 120.300 0.037 0.000 2.036 297 Y HA -0.291 4.253 4.550 -0.009 0.000 0.273 297 Y C 2.282 178.208 175.900 0.043 0.000 1.135 297 Y CA 1.861 59.995 58.100 0.055 0.000 1.106 297 Y CB -0.708 37.741 38.460 -0.019 0.000 0.976 297 Y HN -0.037 nan 8.280 nan 0.000 0.483 298 I N 0.386 121.061 120.570 0.175 0.000 2.285 298 I HA -0.388 3.776 4.170 -0.009 0.000 0.253 298 I C 2.537 178.665 176.117 0.018 0.000 1.104 298 I CA 1.724 63.065 61.300 0.068 0.000 1.372 298 I CB -1.211 36.713 38.000 -0.127 0.000 1.057 298 I HN 0.383 nan 8.210 nan 0.000 0.431 299 G N 0.261 109.034 108.800 -0.046 0.000 2.524 299 G HA2 -0.142 3.813 3.960 -0.009 0.000 0.215 299 G HA3 -0.142 3.813 3.960 -0.009 0.000 0.215 299 G C 1.812 176.677 174.900 -0.058 0.000 1.239 299 G CA 0.817 45.874 45.100 -0.071 0.000 0.798 299 G HN 0.489 nan 8.290 nan 0.000 0.557 300 G N 0.649 109.418 108.800 -0.051 0.000 2.649 300 G HA2 -0.298 3.657 3.960 -0.009 0.000 0.220 300 G HA3 -0.298 3.657 3.960 -0.009 0.000 0.220 300 G C 1.828 176.710 174.900 -0.029 0.000 1.189 300 G CA 2.463 47.533 45.100 -0.051 0.000 0.777 300 G HN 0.452 nan 8.290 nan 0.000 0.602 301 V N 1.962 121.879 119.914 0.004 0.000 2.214 301 V HA -0.230 3.884 4.120 -0.009 0.000 0.244 301 V C 2.782 178.909 176.094 0.055 0.000 1.045 301 V CA 1.755 64.116 62.300 0.101 0.000 0.993 301 V CB -0.890 31.042 31.823 0.182 0.000 0.633 301 V HN 0.344 nan 8.190 nan 0.000 0.449 302 I N 0.191 120.795 120.570 0.056 0.000 2.182 302 I HA -0.376 3.788 4.170 -0.009 0.000 0.248 302 I C 2.539 178.593 176.117 -0.105 0.000 1.073 302 I CA 2.659 63.964 61.300 0.009 0.000 1.335 302 I CB -1.033 36.978 38.000 0.018 0.000 1.031 302 I HN 0.433 nan 8.210 nan 0.000 0.420 303 K N 1.004 121.273 120.400 -0.218 0.000 1.978 303 K HA -0.154 4.160 4.320 -0.009 0.000 0.214 303 K C 1.745 178.003 176.600 -0.570 0.000 1.049 303 K CA 1.560 57.578 56.287 -0.448 0.000 0.939 303 K CB -0.212 31.892 32.500 -0.661 0.000 0.721 303 K HN 0.460 nan 8.250 nan 0.000 0.441 304 H N -0.385 118.530 119.070 -0.258 0.000 2.568 304 H HA 0.327 4.878 4.556 -0.009 0.000 0.302 304 H C 1.264 176.504 175.328 -0.147 0.000 1.065 304 H CA 0.338 56.198 56.048 -0.314 0.000 1.140 304 H CB 0.212 29.482 29.762 -0.820 0.000 1.474 304 H HN 0.323 nan 8.280 nan 0.000 0.545 305 A N 2.166 124.970 122.820 -0.027 0.000 1.881 305 A HA -0.310 4.004 4.320 -0.009 0.000 0.219 305 A C 2.320 179.903 177.584 -0.002 0.000 1.215 305 A CA 1.921 53.972 52.037 0.024 0.000 0.648 305 A CB -0.303 18.678 19.000 -0.031 0.000 0.832 305 A HN 0.372 nan 8.150 nan 0.000 0.455 306 K N -0.672 119.714 120.400 -0.024 0.000 2.000 306 K HA -0.194 4.120 4.320 -0.009 0.000 0.218 306 K C 2.377 179.018 176.600 0.069 0.000 1.053 306 K CA 1.476 57.766 56.287 0.004 0.000 0.946 306 K CB -0.628 31.869 32.500 -0.006 0.000 0.723 306 K HN 0.475 nan 8.250 nan 0.000 0.446 307 A N 2.288 125.167 122.820 0.098 0.000 1.927 307 A HA -0.220 4.095 4.320 -0.009 0.000 0.220 307 A C 2.238 179.928 177.584 0.176 0.000 1.185 307 A CA 2.061 54.190 52.037 0.153 0.000 0.639 307 A CB -0.998 18.137 19.000 0.225 0.000 0.820 307 A HN 0.394 nan 8.150 nan 0.000 0.451 308 I N 0.410 121.101 120.570 0.202 0.000 2.099 308 I HA -0.298 3.866 4.170 -0.009 0.000 0.239 308 I C 1.949 178.208 176.117 0.237 0.000 1.066 308 I CA 2.127 63.574 61.300 0.246 0.000 1.324 308 I CB -1.570 36.624 38.000 0.324 0.000 1.037 308 I HN 0.499 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 1.516 177.166 175.510 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 37.894 38.487 0.024 0.000 0.959 309 N HN 0.480 nan 8.380 nan 0.000 0.448 310 A N 0.094 123.045 122.820 0.218 0.000 2.016 310 A HA 0.160 4.475 4.320 -0.009 0.000 0.217 310 A C 2.128 179.888 177.584 0.292 0.000 1.162 310 A CA 0.430 52.622 52.037 0.258 0.000 0.662 310 A CB -0.298 18.825 19.000 0.205 0.000 0.812 310 A HN 0.328 nan 8.150 nan 0.000 0.450 311 L N -1.642 119.677 121.223 0.160 0.000 2.221 311 L HA 0.138 4.473 4.340 -0.009 0.000 0.202 311 L C 1.853 178.770 176.870 0.079 0.000 1.074 311 L CA 1.150 56.001 54.840 0.019 0.000 0.795 311 L CB -0.109 41.887 42.059 -0.105 0.000 0.960 311 L HN 0.376 nan 8.230 nan 0.000 0.458 312 A N -0.242 122.657 122.820 0.131 0.000 2.965 312 A HA 0.323 4.637 4.320 -0.009 0.000 0.304 312 A C -0.324 177.342 177.584 0.137 0.000 1.214 312 A CA -0.118 51.987 52.037 0.114 0.000 0.977 312 A CB -0.279 18.800 19.000 0.132 0.000 1.127 312 A HN 0.401 nan 8.150 nan 0.000 0.572 313 N N 0.290 119.054 118.700 0.107 0.000 2.968 313 N HA 0.176 4.910 4.740 -0.009 0.000 0.192 313 N C -3.462 172.077 175.510 0.047 0.000 1.357 313 N CA -0.317 52.720 53.050 -0.022 0.000 1.069 313 N CB 1.236 39.601 38.487 -0.203 0.000 1.596 313 N HN 0.207 nan 8.380 nan 0.000 0.588 314 P HA 0.359 nan 4.420 nan 0.000 0.314 314 P C -0.477 176.891 177.300 0.113 0.000 1.306 314 P CA 0.156 63.351 63.100 0.157 0.000 0.782 314 P CB 0.227 32.025 31.700 0.163 0.000 1.337 315 T N -2.934 111.680 114.554 0.100 0.000 0.626 315 T HA -0.211 4.134 4.350 -0.009 0.000 0.764 315 T C 0.921 175.700 174.700 0.132 0.000 0.991 315 T CA 1.005 63.154 62.100 0.080 0.000 4.028 315 T CB -2.468 66.426 68.868 0.042 0.000 2.274 315 T HN 0.581 nan 8.240 nan 0.000 0.391 316 T N 3.578 118.226 114.554 0.157 0.000 2.575 316 T HA -0.449 3.896 4.350 -0.009 0.000 0.228 316 T C 1.709 176.523 174.700 0.189 0.000 1.332 316 T CA 2.774 64.981 62.100 0.180 0.000 1.074 316 T CB -1.144 67.767 68.868 0.072 0.000 0.806 316 T HN 0.998 nan 8.240 nan 0.000 0.475 317 N N -0.105 118.654 118.700 0.098 0.000 2.069 317 N HA -0.222 4.512 4.740 -0.009 0.000 0.196 317 N C 2.024 177.580 175.510 0.076 0.000 1.024 317 N CA 1.691 54.784 53.050 0.073 0.000 0.869 317 N CB -0.351 38.159 38.487 0.038 0.000 1.035 317 N HN 0.344 nan 8.380 nan 0.000 0.434 318 S N -0.734 114.992 115.700 0.042 0.000 2.406 318 S HA -0.264 4.200 4.470 -0.009 0.000 0.242 318 S C 1.391 175.882 174.600 -0.182 0.000 1.079 318 S CA 1.806 59.942 58.200 -0.107 0.000 1.133 318 S CB -0.614 62.446 63.200 -0.233 0.000 1.005 318 S HN 0.552 nan 8.310 nan 0.000 0.443 319 Y N 1.054 121.391 120.300 0.062 0.000 2.583 319 Y HA 0.185 4.730 4.550 -0.010 0.000 0.293 319 Y C 2.113 178.043 175.900 0.050 0.000 1.157 319 Y CA 0.472 58.602 58.100 0.051 0.000 1.315 319 Y CB -0.028 38.449 38.460 0.028 0.000 1.021 319 Y HN 0.234 nan 8.280 nan 0.000 0.536 320 K N 0.419 120.911 120.400 0.153 0.000 2.459 320 K HA -0.022 4.292 4.320 -0.009 0.000 0.193 320 K C 1.852 178.526 176.600 0.123 0.000 1.030 320 K CA 0.537 56.892 56.287 0.114 0.000 1.026 320 K CB 0.129 32.676 32.500 0.080 0.000 0.809 320 K HN 0.478 nan 8.250 nan 0.000 0.504 321 R N -0.074 120.495 120.500 0.114 0.000 2.167 321 R HA 0.095 4.430 4.340 -0.009 0.000 0.201 321 R C 1.172 177.545 176.300 0.122 0.000 1.024 321 R CA 0.189 56.363 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 2.695 123.980 121.223 0.103 0.000 2.855 322 L HA 0.216 4.551 4.340 -0.009 0.000 0.245 322 L C -0.467 176.492 176.870 0.148 0.000 1.276 322 L CA -0.243 54.667 54.840 0.115 0.000 1.118 322 L CB 0.916 43.008 42.059 0.054 0.000 1.444 322 L HN 0.010 nan 8.230 nan 0.000 0.440 323 V N 0.897 120.895 119.914 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 1.333 33.230 31.823 0.123 0.000 0.990 323 V HN 0.159 nan 8.190 nan 0.000 0.474 324 P HA 0.075 nan 4.420 nan 0.000 0.256 324 P C 0.372 177.766 177.300 0.157 0.000 1.173 324 P CA 0.707 63.877 63.100 0.117 0.000 0.768 324 P CB 0.412 32.162 31.700 0.084 0.000 0.758 325 G N 2.154 111.084 108.800 0.217 0.000 3.157 325 G HA2 0.388 4.342 3.960 -0.009 0.000 0.206 325 G HA3 0.388 4.342 3.960 -0.009 0.000 0.206 325 G C -0.007 175.244 174.900 0.586 0.000 1.903 325 G CA 0.319 45.651 45.100 0.387 0.000 0.771 325 G HN 0.596 nan 8.290 nan 0.000 0.750 326 Y N -4.309 116.039 120.300 0.079 0.000 3.153 326 Y HA 0.203 4.747 4.550 -0.010 0.000 0.359 326 Y C 1.406 177.359 175.900 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 2.766 122.628 120.200 -0.562 0.000 2.079 327 E HA 0.382 4.727 4.350 -0.009 0.000 0.191 327 E C 1.043 177.582 176.600 -0.102 0.000 0.961 327 E CA 0.969 57.041 56.400 -0.547 0.000 0.823 327 E CB -0.072 29.263 29.700 -0.608 0.000 0.789 327 E HN 0.439 nan 8.360 nan 0.000 0.459 328 A N 3.721 126.558 122.820 0.027 0.000 2.492 328 A HA 0.182 4.496 4.320 -0.009 0.000 0.254 328 A C -2.138 175.512 177.584 0.111 0.000 1.091 328 A CA -0.817 51.283 52.037 0.106 0.000 0.768 328 A CB -0.138 18.955 19.000 0.155 0.000 1.028 328 A HN -0.021 nan 8.150 nan 0.000 0.498 329 P HA 0.229 nan 4.420 nan 0.000 0.245 329 P C 0.241 177.628 177.300 0.144 0.000 1.740 329 P CA -0.143 63.035 63.100 0.129 0.000 1.125 329 P CB 0.577 32.359 31.700 0.137 0.000 1.747 330 V N -0.367 119.612 119.914 0.109 0.000 3.432 330 V HA 0.285 4.400 4.120 -0.009 0.000 0.298 330 V C 0.759 176.883 176.094 0.049 0.000 1.464 330 V CA -0.002 62.340 62.300 0.070 0.000 1.046 330 V CB -0.204 31.665 31.823 0.077 0.000 0.887 330 V HN 0.138 nan 8.190 nan 0.000 0.441 331 M N 1.605 121.244 119.600 0.065 0.000 2.242 331 M HA 0.433 4.907 4.480 -0.009 0.000 0.344 331 M C -0.718 175.612 176.300 0.050 0.000 1.140 331 M CA -0.141 55.185 55.300 0.043 0.000 1.160 331 M CB 1.373 33.999 32.600 0.042 0.000 1.491 331 M HN 0.164 nan 8.290 nan 0.000 0.459 332 L N 2.858 124.097 121.223 0.025 0.000 2.417 332 L HA 0.563 4.897 4.340 -0.009 0.000 0.258 332 L C 0.118 177.004 176.870 0.026 0.000 1.088 332 L CA 0.080 54.948 54.840 0.047 0.000 0.975 332 L CB -0.041 42.032 42.059 0.023 0.000 1.341 332 L HN 0.843 nan 8.230 nan 0.000 0.431 333 A N 1.347 124.189 122.820 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 0.046 0.000 1.205 333 A CA -0.521 51.478 52.037 -0.063 0.000 0.671 333 A CB 1.364 20.252 19.000 -0.186 0.000 1.301 333 A HN 0.363 nan 8.150 nan 0.000 0.450 334 Y N -2.938 117.377 120.300 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 -0.193 57.955 58.100 0.079 0.000 1.032 334 Y CB 1.844 40.359 38.460 0.090 0.000 1.284 334 Y HN 0.635 nan 8.280 nan 0.000 0.466 335 S N 0.425 116.307 115.700 0.305 0.000 3.050 335 S HA 0.409 4.873 4.470 -0.009 0.000 0.261 335 S C 0.831 175.559 174.600 0.212 0.000 1.057 335 S CA 0.662 59.005 58.200 0.239 0.000 1.012 335 S CB -0.277 62.978 63.200 0.091 0.000 0.919 335 S HN 1.984 nan 8.310 nan 0.000 0.429 336 A N 1.246 124.140 122.820 0.123 0.000 3.168 336 A HA -0.141 4.174 4.320 -0.009 0.000 0.249 336 A C 0.605 178.218 177.584 0.048 0.000 1.280 336 A CA 1.864 53.929 52.037 0.047 0.000 1.128 336 A CB -2.077 16.925 19.000 0.003 0.000 1.160 336 A HN 0.973 nan 8.150 nan 0.000 0.900 337 R N -3.329 117.209 120.500 0.064 0.000 4.837 337 R HA 0.202 4.536 4.340 -0.009 0.000 0.225 337 R C 0.251 176.582 176.300 0.053 0.000 0.896 337 R CA -0.108 56.024 56.100 0.054 0.000 0.587 337 R CB -0.631 29.698 30.300 0.049 0.000 2.075 337 R HN 0.805 nan 8.270 nan 0.000 0.355 338 N N 2.371 121.098 118.700 0.044 0.000 2.828 338 N HA -0.213 4.522 4.740 -0.009 0.000 0.277 338 N C 0.153 175.686 175.510 0.039 0.000 0.971 338 N CA 0.993 54.064 53.050 0.034 0.000 0.861 338 N CB 0.027 38.522 38.487 0.013 0.000 0.925 338 N HN 0.442 nan 8.380 nan 0.000 0.585 339 R N 0.784 121.310 120.500 0.042 0.000 3.564 339 R HA -0.069 4.265 4.340 -0.009 0.000 0.211 339 R C 1.115 177.443 176.300 0.048 0.000 0.862 339 R CA 1.298 57.424 56.100 0.043 0.000 1.169 339 R CB -1.028 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 -2.729 113.001 115.700 0.050 0.000 1.929 340 S HA -0.238 4.226 4.470 -0.009 0.000 0.234 340 S C 0.141 174.788 174.600 0.077 0.000 1.022 340 S CA 1.338 59.583 58.200 0.076 0.000 1.520 340 S CB -1.820 61.431 63.200 0.086 0.000 1.942 340 S HN 1.287 nan 8.310 nan 0.000 0.555 341 A N 1.864 124.723 122.820 0.065 0.000 2.410 341 A HA 0.585 4.900 4.320 -0.009 0.000 0.292 341 A C 1.169 178.811 177.584 0.096 0.000 1.232 341 A CA 0.809 52.886 52.037 0.066 0.000 0.893 341 A CB 0.121 19.151 19.000 0.050 0.000 1.131 341 A HN 1.363 nan 8.150 nan 0.000 0.530 342 S N 2.606 118.388 115.700 0.137 0.000 2.555 342 S HA 0.080 4.545 4.470 -0.009 0.000 0.230 342 S C 0.500 175.212 174.600 0.187 0.000 0.978 342 S CA 0.519 58.847 58.200 0.212 0.000 0.934 342 S CB -0.351 63.061 63.200 0.353 0.000 0.766 342 S HN 0.546 nan 8.310 nan 0.000 0.533 343 I N 1.704 122.371 120.570 0.161 0.000 2.439 343 I HA 0.451 4.615 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 -0.446 60.950 61.300 0.160 0.000 1.091 343 I CB 1.810 39.948 38.000 0.230 0.000 1.242 343 I HN 0.139 nan 8.210 nan 0.000 0.439 344 R N 7.379 127.927 120.500 0.081 0.000 2.437 344 R HA 0.535 4.869 4.340 -0.009 0.000 0.310 344 R C -0.622 175.692 176.300 0.023 0.000 0.955 344 R CA -0.629 55.510 56.100 0.065 0.000 0.851 344 R CB 1.296 31.616 30.300 0.032 0.000 1.161 344 R HN 0.580 nan 8.270 nan 0.000 0.446 345 I N 3.781 124.377 120.570 0.042 0.000 2.310 345 I HA 0.444 4.608 4.170 -0.009 0.000 0.287 345 I C -2.476 173.602 176.117 -0.066 0.000 1.073 345 I CA -3.254 58.028 61.300 -0.030 0.000 1.216 345 I CB 0.256 38.246 38.000 -0.016 0.000 1.415 345 I HN 0.460 nan 8.210 nan 0.000 0.480 346 P HA 0.010 nan 4.420 nan 0.000 0.270 346 P C 0.613 177.854 177.300 -0.098 0.000 1.223 346 P CA 0.020 63.064 63.100 -0.093 0.000 0.785 346 P CB 1.518 33.130 31.700 -0.148 0.000 0.923 347 V N 2.389 122.259 119.914 -0.073 0.000 4.170 347 V HA -0.097 4.017 4.120 -0.009 0.000 0.295 347 V C 1.158 177.198 176.094 -0.091 0.000 1.025 347 V CA 1.783 64.036 62.300 -0.079 0.000 1.092 347 V CB 0.097 31.888 31.823 -0.052 0.000 1.173 347 V HN 0.567 nan 8.190 nan 0.000 0.466 348 V N -2.423 117.441 119.914 -0.082 0.000 4.732 348 V HA 0.773 4.887 4.120 -0.009 0.000 0.145 348 V C 1.034 177.085 176.094 -0.072 0.000 1.249 348 V CA 1.044 63.292 62.300 -0.086 0.000 1.164 348 V CB -0.544 31.222 31.823 -0.095 0.000 1.415 348 V HN 2.718 nan 8.190 nan 0.000 0.617 349 A N 0.798 123.581 122.820 -0.062 0.000 4.951 349 A HA -0.135 4.179 4.320 -0.009 0.000 0.255 349 A C 0.712 178.265 177.584 -0.052 0.000 2.318 349 A CA 0.837 52.844 52.037 -0.051 0.000 0.714 349 A CB -2.417 16.554 19.000 -0.048 0.000 1.005 349 A HN 2.163 nan 8.150 nan 0.000 0.316 350 S N 2.616 118.285 115.700 -0.052 0.000 2.555 350 S HA 0.385 4.849 4.470 -0.009 0.000 0.293 350 S C -0.888 173.674 174.600 -0.062 0.000 1.248 350 S CA -0.026 58.143 58.200 -0.052 0.000 1.096 350 S CB 0.590 63.757 63.200 -0.055 0.000 0.881 350 S HN 0.763 nan 8.310 nan 0.000 0.498 351 P HA -0.156 nan 4.420 nan 0.000 0.221 351 P C 1.204 178.467 177.300 -0.062 0.000 1.145 351 P CA 0.696 63.765 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 0.510 120.873 120.400 -0.062 0.000 2.144 352 K HA -0.123 4.191 4.320 -0.009 0.000 0.209 352 K C 1.177 177.713 176.600 -0.106 0.000 1.047 352 K CA 1.432 57.677 56.287 -0.071 0.000 0.927 352 K CB -0.575 31.887 32.500 -0.062 0.000 0.716 352 K HN 0.173 nan 8.250 nan 0.000 0.454 353 A N 1.430 124.178 122.820 -0.121 0.000 2.893 353 A HA 0.425 4.740 4.320 -0.009 0.000 0.333 353 A C -0.779 176.712 177.584 -0.155 0.000 1.152 353 A CA -0.667 51.267 52.037 -0.171 0.000 0.782 353 A CB 0.548 19.428 19.000 -0.200 0.000 1.108 353 A HN 0.054 nan 8.150 nan 0.000 0.469 354 R N 1.144 121.559 120.500 -0.141 0.000 2.514 354 R HA 0.826 5.160 4.340 -0.009 0.000 0.301 354 R C -0.237 175.975 176.300 -0.147 0.000 0.962 354 R CA -0.218 55.812 56.100 -0.117 0.000 0.882 354 R CB 0.762 31.022 30.300 -0.067 0.000 1.143 354 R HN 0.739 nan 8.270 nan 0.000 0.452 355 R N 3.045 123.442 120.500 -0.171 0.000 3.015 355 R HA 0.563 4.898 4.340 -0.009 0.000 0.258 355 R C -1.065 175.140 176.300 -0.159 0.000 1.172 355 R CA -0.863 55.098 56.100 -0.232 0.000 1.003 355 R CB 0.621 30.715 30.300 -0.343 0.000 1.326 355 R HN 0.330 nan 8.270 nan 0.000 0.449 356 I N 1.039 121.494 120.570 -0.191 0.000 2.447 356 I HA 0.315 4.480 4.170 -0.009 0.000 0.287 356 I C -0.918 175.140 176.117 -0.098 0.000 1.023 356 I CA -0.455 60.797 61.300 -0.080 0.000 1.083 356 I CB 1.779 39.804 38.000 0.043 0.000 1.245 356 I HN 0.686 nan 8.210 nan 0.000 0.434 357 E N 6.471 126.636 120.200 -0.059 0.000 2.114 357 E HA 0.389 4.734 4.350 -0.009 0.000 0.266 357 E C -1.146 175.474 176.600 0.033 0.000 0.896 357 E CA -0.486 55.968 56.400 0.090 0.000 0.750 357 E CB 1.777 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 4.743 124.666 119.914 0.014 0.000 2.311 358 V HA 0.543 4.657 4.120 -0.009 0.000 0.275 358 V C -1.102 174.832 176.094 -0.267 0.000 1.022 358 V CA -0.662 61.572 62.300 -0.110 0.000 0.830 358 V CB 0.563 32.312 31.823 -0.124 0.000 1.012 358 V HN 0.567 nan 8.190 nan 0.000 0.452 359 R N 6.559 126.915 120.500 -0.240 0.000 2.255 359 R HA 0.770 5.105 4.340 -0.009 0.000 0.326 359 R C -0.104 176.198 176.300 0.003 0.000 0.986 359 R CA -0.109 55.851 56.100 -0.232 0.000 0.847 359 R CB 0.733 30.671 30.300 -0.604 0.000 1.111 359 R HN 0.919 nan 8.270 nan 0.000 0.452 360 F N -2.442 117.562 119.950 0.090 0.000 2.093 360 F HA 0.258 4.779 4.527 -0.010 0.000 0.443 360 F C -2.376 173.458 175.800 0.058 0.000 0.870 360 F CA -0.910 57.133 58.000 0.072 0.000 0.787 360 F CB -0.434 38.605 39.000 0.065 0.000 1.238 360 F HN 0.252 nan 8.300 nan 0.000 0.522 361 P HA 0.192 nan 4.420 nan 0.000 0.266 361 P C -1.237 176.133 177.300 0.116 0.000 1.195 361 P CA 0.764 63.945 63.100 0.135 0.000 0.768 361 P CB 0.645 32.339 31.700 -0.011 0.000 0.838 362 D N 1.861 122.311 120.400 0.084 0.000 2.619 362 D HA 0.291 4.925 4.640 -0.009 0.000 0.241 362 D C -2.150 174.186 176.300 0.061 0.000 1.087 362 D CA -2.449 51.601 54.000 0.083 0.000 0.851 362 D CB 0.615 41.466 40.800 0.084 0.000 1.474 362 D HN 0.075 nan 8.370 nan 0.000 0.478 363 P HA -0.257 nan 4.420 nan 0.000 0.223 363 P C 0.722 178.047 177.300 0.041 0.000 1.138 363 P CA 1.146 64.303 63.100 0.094 0.000 0.787 363 P CB -0.099 31.795 31.700 0.324 0.000 0.752 364 A N -1.682 121.171 122.820 0.055 0.000 2.337 364 A HA 0.495 4.810 4.320 -0.009 0.000 0.227 364 A C 1.075 178.657 177.584 -0.004 0.000 1.259 364 A CA 0.193 52.258 52.037 0.046 0.000 0.870 364 A CB -0.265 18.782 19.000 0.080 0.000 0.927 364 A HN 0.271 nan 8.150 nan 0.000 0.497 365 A N 0.606 123.383 122.820 -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 0.414 19.353 19.000 -0.102 0.000 1.269 365 A HN 0.391 nan 8.150 nan 0.000 0.469 366 N N 2.176 120.795 118.700 -0.136 0.000 2.431 366 N HA 0.217 4.951 4.740 -0.009 0.000 0.265 366 N C -2.526 172.730 175.510 -0.425 0.000 1.184 366 N CA -1.866 51.053 53.050 -0.219 0.000 0.943 366 N CB 0.170 38.611 38.487 -0.078 0.000 1.080 366 N HN 0.184 nan 8.380 nan 0.000 0.477 367 P HA -0.225 nan 4.420 nan 0.000 0.218 367 P C 0.739 177.514 177.300 -0.875 0.000 1.150 367 P CA 1.491 63.890 63.100 -1.168 0.000 0.841 367 P CB -0.042 31.146 31.700 -0.854 0.000 0.784 368 Y N -0.690 119.427 120.300 -0.305 0.000 2.034 368 Y HA -0.229 4.316 4.550 -0.009 0.000 0.269 368 Y C 2.526 178.340 175.900 -0.142 0.000 1.125 368 Y CA 0.613 58.625 58.100 -0.146 0.000 1.097 368 Y CB -1.309 37.096 38.460 -0.091 0.000 0.978 368 Y HN -0.194 nan 8.280 nan 0.000 0.480 369 L N -0.601 120.653 121.223 0.052 0.000 1.971 369 L HA -0.339 3.995 4.340 -0.009 0.000 0.215 369 L C 2.835 179.722 176.870 0.028 0.000 1.072 369 L CA 1.527 56.408 54.840 0.069 0.000 0.758 369 L CB -1.294 40.774 42.059 0.014 0.000 0.889 369 L HN 0.548 nan 8.230 nan 0.000 0.433 370 C N 0.616 119.836 119.300 -0.132 0.000 2.359 370 C HA -0.280 4.174 4.460 -0.009 0.000 0.277 370 C C 2.758 177.718 174.990 -0.049 0.000 1.192 370 C CA 1.208 60.134 59.018 -0.154 0.000 1.759 370 C CB -1.137 26.374 27.740 -0.381 0.000 2.038 370 C HN 0.432 nan 8.230 nan 0.000 0.448 371 F N 1.509 121.329 119.950 -0.216 0.000 2.043 371 F HA -0.179 4.342 4.527 -0.009 0.000 0.297 371 F C 2.749 178.488 175.800 -0.101 0.000 1.121 371 F CA 1.320 58.995 58.000 -0.540 0.000 1.199 371 F CB -1.010 37.433 39.000 -0.928 0.000 0.968 371 F HN 0.421 nan 8.300 nan 0.000 0.478 372 A N 0.723 123.655 122.820 0.186 0.000 1.859 372 A HA -0.330 3.984 4.320 -0.009 0.000 0.218 372 A C 2.366 180.126 177.584 0.294 0.000 1.242 372 A CA 2.653 54.818 52.037 0.214 0.000 0.661 372 A CB -1.588 17.484 19.000 0.121 0.000 0.842 372 A HN 0.401 nan 8.150 nan 0.000 0.455 373 A N -1.311 121.696 122.820 0.310 0.000 1.927 373 A HA -0.133 4.182 4.320 -0.009 0.000 0.220 373 A C 2.104 179.900 177.584 0.353 0.000 1.185 373 A CA 2.022 54.232 52.037 0.289 0.000 0.639 373 A CB -0.649 18.449 19.000 0.164 0.000 0.820 373 A HN 0.490 nan 8.150 nan 0.000 0.451 374 L N -0.424 121.016 121.223 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 2.008 57.109 54.840 0.435 0.000 0.762 374 L CB -1.297 41.109 42.059 0.578 0.000 0.889 374 L HN 0.511 nan 8.230 nan 0.000 0.433 375 L N -1.132 120.420 121.223 0.548 0.000 1.951 375 L HA -0.328 4.007 4.340 -0.009 0.000 0.222 375 L C 2.617 179.663 176.870 0.292 0.000 1.078 375 L CA 2.089 57.232 54.840 0.505 0.000 0.778 375 L CB -0.483 41.900 42.059 0.540 0.000 0.893 375 L HN 0.318 nan 8.230 nan 0.000 0.436 376 M N -0.463 119.296 119.600 0.265 0.000 2.146 376 M HA -0.299 4.176 4.480 -0.009 0.000 0.251 376 M C 2.248 178.706 176.300 0.264 0.000 1.083 376 M CA 2.302 57.708 55.300 0.176 0.000 1.076 376 M CB -1.570 31.106 32.600 0.127 0.000 1.332 376 M HN 0.541 nan 8.290 nan 0.000 0.400 377 A N -0.811 122.206 122.820 0.328 0.000 1.831 377 A HA 0.146 4.460 4.320 -0.009 0.000 0.213 377 A C 2.348 179.920 177.584 -0.021 0.000 1.223 377 A CA 1.760 53.924 52.037 0.211 0.000 0.604 377 A CB -1.631 17.426 19.000 0.094 0.000 0.878 377 A HN 0.476 nan 8.150 nan 0.000 0.450 378 G N 0.664 109.293 108.800 -0.286 0.000 2.873 378 G HA2 -0.403 3.551 3.960 -0.009 0.000 0.233 378 G HA3 -0.403 3.551 3.960 -0.009 0.000 0.233 378 G C 1.380 175.835 174.900 -0.742 0.000 1.124 378 G CA 2.398 46.766 45.100 -1.220 0.000 0.747 378 G HN 1.041 nan 8.290 nan 0.000 0.644 379 L N -0.225 120.881 121.223 -0.195 0.000 2.162 379 L HA 0.284 4.619 4.340 -0.009 0.000 0.205 379 L C 1.983 178.929 176.870 0.126 0.000 1.086 379 L CA 2.148 57.056 54.840 0.113 0.000 0.778 379 L CB -1.301 40.931 42.059 0.288 0.000 0.928 379 L HN 0.253 nan 8.230 nan 0.000 0.446 380 D N 0.244 120.731 120.400 0.145 0.000 2.271 380 D HA -0.144 4.490 4.640 -0.009 0.000 0.207 380 D C 2.037 178.428 176.300 0.151 0.000 0.983 380 D CA 1.574 55.678 54.000 0.172 0.000 0.878 380 D CB -0.257 40.675 40.800 0.220 0.000 0.920 380 D HN 0.459 nan 8.370 nan 0.000 0.479 381 G N 0.399 109.264 108.800 0.109 0.000 2.456 381 G HA2 -0.133 3.822 3.960 -0.009 0.000 0.213 381 G HA3 -0.133 3.822 3.960 -0.009 0.000 0.213 381 G C 1.621 176.663 174.900 0.237 0.000 1.215 381 G CA 0.411 45.590 45.100 0.131 0.000 0.805 381 G HN 0.276 nan 8.290 nan 0.000 0.537 382 I N 0.823 121.520 120.570 0.211 0.000 2.147 382 I HA -0.181 3.983 4.170 -0.009 0.000 0.245 382 I C 2.403 178.547 176.117 0.045 0.000 1.059 382 I CA 1.477 62.893 61.300 0.192 0.000 1.320 382 I CB -0.431 37.688 38.000 0.198 0.000 1.021 382 I HN 0.147 nan 8.210 nan 0.000 0.415 383 K N 1.120 121.577 120.400 0.095 0.000 2.345 383 K HA -0.126 4.188 4.320 -0.009 0.000 0.247 383 K C 0.679 177.318 176.600 0.065 0.000 0.935 383 K CA 0.445 56.776 56.287 0.073 0.000 1.019 383 K CB -0.748 31.824 32.500 0.120 0.000 1.182 383 K HN 0.455 nan 8.250 nan 0.000 0.677 384 N N 2.332 121.088 118.700 0.094 0.000 2.381 384 N HA -0.097 4.638 4.740 -0.009 0.000 0.288 384 N C 0.236 175.838 175.510 0.154 0.000 1.346 384 N CA 0.375 53.483 53.050 0.097 0.000 0.970 384 N CB 0.011 38.551 38.487 0.088 0.000 1.351 384 N HN 0.450 nan 8.380 nan 0.000 0.488 385 K N 1.771 122.276 120.400 0.176 0.000 1.783 385 K HA -0.346 3.969 4.320 -0.009 0.000 0.115 385 K C 0.084 177.005 176.600 0.534 0.000 1.071 385 K CA 1.303 57.822 56.287 0.387 0.000 0.377 385 K CB -1.056 31.587 32.500 0.238 0.000 0.613 385 K HN 0.540 nan 8.250 nan 0.000 0.922 386 I N 0.946 121.667 120.570 0.252 0.000 8.150 386 I HA -0.183 3.981 4.170 -0.009 0.000 0.126 386 I C -0.875 175.213 176.117 -0.049 0.000 1.852 386 I CA 1.651 63.009 61.300 0.098 0.000 2.037 386 I CB -0.234 37.822 38.000 0.094 0.000 3.778 386 I HN 0.744 nan 8.210 nan 0.000 0.169 387 H N 8.862 127.830 119.070 -0.170 0.000 3.096 387 H HA 0.357 4.908 4.556 -0.009 0.000 0.335 387 H C -2.150 173.095 175.328 -0.138 0.000 0.990 387 H CA -1.297 54.589 56.048 -0.270 0.000 1.393 387 H CB 1.932 31.534 29.762 -0.267 0.000 1.742 387 H HN 0.388 nan 8.280 nan 0.000 0.501 388 P HA -0.262 nan 4.420 nan 0.000 0.221 388 P C 0.887 177.971 177.300 -0.360 0.000 1.107 388 P CA 2.599 65.490 63.100 -0.350 0.000 0.986 388 P CB 0.068 31.556 31.700 -0.353 0.000 0.774 389 G N -1.310 107.001 108.800 -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 -0.886 173.946 174.900 -0.114 0.000 1.186 389 G CA 0.012 44.947 45.100 -0.274 0.000 1.010 389 G HN 0.418 nan 8.290 nan 0.000 0.585 390 E N 2.449 122.558 120.200 -0.151 0.000 2.280 390 E HA 0.635 4.979 4.350 -0.009 0.000 0.264 390 E C -1.627 174.580 176.600 -0.654 0.000 1.064 390 E CA -1.145 55.094 56.400 -0.268 0.000 0.900 390 E CB 1.055 30.628 29.700 -0.212 0.000 1.123 390 E HN 0.481 nan 8.360 nan 0.000 0.418 391 P HA 0.051 nan 4.420 nan 0.000 0.277 391 P C 0.218 177.219 177.300 -0.497 0.000 1.271 391 P CA -0.425 62.035 63.100 -1.067 0.000 0.795 391 P CB 0.817 32.164 31.700 -0.589 0.000 1.101 392 M N 0.647 120.033 119.600 -0.356 0.000 2.214 392 M HA -0.078 4.396 4.480 -0.009 0.000 0.257 392 M C 0.452 176.677 176.300 -0.125 0.000 1.125 392 M CA 1.922 57.107 55.300 -0.192 0.000 1.099 392 M CB -2.091 30.435 32.600 -0.124 0.000 1.209 392 M HN 0.426 nan 8.290 nan 0.000 0.448 393 D N -0.598 119.762 120.400 -0.067 0.000 2.978 393 D HA -0.175 4.460 4.640 -0.009 0.000 0.205 393 D C -0.404 175.861 176.300 -0.058 0.000 1.093 393 D CA 0.998 54.977 54.000 -0.035 0.000 1.006 393 D CB -1.028 39.759 40.800 -0.021 0.000 1.116 393 D HN 0.407 nan 8.370 nan 0.000 0.419 394 K N 0.422 120.774 120.400 -0.080 0.000 2.752 394 K HA 0.258 4.572 4.320 -0.009 0.000 0.199 394 K C -0.625 175.908 176.600 -0.112 0.000 1.069 394 K CA -0.733 55.483 56.287 -0.118 0.000 1.033 394 K CB 0.958 33.384 32.500 -0.124 0.000 1.229 394 K HN 0.033 nan 8.250 nan 0.000 0.572 395 N N 2.659 121.306 118.700 -0.089 0.000 2.357 395 N HA -0.105 4.629 4.740 -0.009 0.000 0.257 395 N C 1.373 176.897 175.510 0.023 0.000 1.250 395 N CA 0.092 53.145 53.050 0.004 0.000 0.862 395 N CB 0.443 38.990 38.487 0.100 0.000 1.066 395 N HN 0.602 nan 8.380 nan 0.000 0.468 396 L N 5.818 127.091 121.223 0.084 0.000 2.645 396 L HA -0.449 3.886 4.340 -0.009 0.000 0.241 396 L C 1.430 178.389 176.870 0.149 0.000 2.000 396 L CA 2.604 57.513 54.840 0.115 0.000 0.772 396 L CB -1.266 40.891 42.059 0.164 0.000 1.505 396 L HN 0.968 nan 8.230 nan 0.000 0.393 397 Y N 0.736 121.060 120.300 0.041 0.000 3.091 397 Y HA -0.291 4.254 4.550 -0.009 0.000 0.217 397 Y C -0.578 175.331 175.900 0.015 0.000 1.070 397 Y CA 0.398 58.515 58.100 0.029 0.000 1.389 397 Y CB -1.645 36.839 38.460 0.040 0.000 1.135 397 Y HN 0.435 nan 8.280 nan 0.000 0.684 398 D N 2.733 123.234 120.400 0.168 0.000 2.392 398 D HA 0.190 4.825 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 42.236 40.800 0.005 0.000 1.067 398 D HN 0.491 nan 8.370 nan 0.000 0.511 399 L N 4.393 125.663 121.223 0.078 0.000 4.037 399 L HA -0.249 4.085 4.340 -0.009 0.000 0.495 399 L C -1.583 175.312 176.870 0.041 0.000 1.050 399 L CA 0.139 55.009 54.840 0.050 0.000 0.670 399 L CB -0.838 41.240 42.059 0.032 0.000 1.178 399 L HN 0.277 nan 8.230 nan 0.000 0.733 400 P HA -0.360 nan 4.420 nan 0.000 0.231 400 P C -1.349 175.968 177.300 0.028 0.000 0.982 400 P CA 3.264 66.388 63.100 0.040 0.000 1.072 400 P CB -1.481 30.235 31.700 0.027 0.000 0.706 401 P HA -0.122 nan 4.420 nan 0.000 0.206 401 P C 0.698 178.004 177.300 0.011 0.000 1.085 401 P CA 0.788 63.894 63.100 0.010 0.000 0.746 401 P CB -0.496 31.207 31.700 0.007 0.000 0.586 402 E N -0.026 120.179 120.200 0.008 0.000 2.405 402 E HA -0.318 4.026 4.350 -0.009 0.000 0.240 402 E C -0.198 176.402 176.600 -0.001 0.000 1.269 402 E CA 1.002 57.405 56.400 0.005 0.000 0.716 402 E CB -1.003 28.705 29.700 0.012 0.000 1.228 402 E HN 0.352 nan 8.360 nan 0.000 0.393 403 E N -4.551 115.648 120.200 -0.003 0.000 3.760 403 E HA -0.377 3.967 4.350 -0.009 0.000 0.317 403 E C 1.077 177.672 176.600 -0.008 0.000 0.730 403 E CA 1.516 57.911 56.400 -0.008 0.000 1.106 403 E CB -1.968 27.724 29.700 -0.013 0.000 1.574 403 E HN 0.586 nan 8.360 nan 0.000 0.451 404 A N 1.389 124.209 122.820 -0.001 0.000 1.978 404 A HA -0.242 4.072 4.320 -0.009 0.000 0.220 404 A C 2.169 179.758 177.584 0.009 0.000 1.170 404 A CA 2.477 54.518 52.037 0.005 0.000 0.636 404 A CB -0.530 18.484 19.000 0.023 0.000 0.810 404 A HN 0.489 nan 8.150 nan 0.000 0.448 405 K N -0.079 120.325 120.400 0.008 0.000 2.097 405 K HA -0.098 4.216 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 1.446 57.736 56.287 0.005 0.000 0.938 405 K CB -0.263 32.239 32.500 0.003 0.000 0.718 405 K HN 0.432 nan 8.250 nan 0.000 0.442 406 E N 1.190 121.385 120.200 -0.007 0.000 2.072 406 E HA -0.138 4.206 4.350 -0.009 0.000 0.191 406 E C 0.549 177.139 176.600 -0.017 0.000 0.985 406 E CA 0.251 56.644 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 3.167 123.727 120.570 -0.017 0.000 2.989 407 I HA -0.102 4.062 4.170 -0.009 0.000 0.311 407 I C -2.054 174.052 176.117 -0.019 0.000 1.221 407 I CA -0.989 60.298 61.300 -0.021 0.000 1.449 407 I CB 0.064 38.055 38.000 -0.015 0.000 1.325 407 I HN -0.042 nan 8.210 nan 0.000 0.557 408 P HA 0.051 nan 4.420 nan 0.000 0.263 408 P C -0.856 176.432 177.300 -0.021 0.000 1.195 408 P CA 0.135 63.218 63.100 -0.028 0.000 0.762 408 P CB 0.396 32.076 31.700 -0.034 0.000 0.799 409 Q N 1.554 121.339 119.800 -0.025 0.000 2.348 409 Q HA 0.236 4.571 4.340 -0.009 0.000 0.271 409 Q C 0.317 176.286 176.000 -0.051 0.000 1.067 409 Q CA -0.929 54.860 55.803 -0.024 0.000 0.839 409 Q CB 2.044 30.776 28.738 -0.010 0.000 1.354 409 Q HN 0.108 nan 8.270 nan 0.000 0.447 410 V N 1.797 121.672 119.914 -0.066 0.000 3.488 410 V HA -0.067 4.048 4.120 -0.009 0.000 0.286 410 V C 0.816 176.845 176.094 -0.108 0.000 1.206 410 V CA 1.562 63.765 62.300 -0.162 0.000 1.238 410 V CB -1.728 29.969 31.823 -0.210 0.000 1.004 410 V HN 0.941 nan 8.190 nan 0.000 0.445 411 A N -0.336 122.451 122.820 -0.055 0.000 2.816 411 A HA -0.174 4.140 4.320 -0.009 0.000 0.270 411 A C 1.207 178.796 177.584 0.009 0.000 1.413 411 A CA 0.649 52.670 52.037 -0.027 0.000 0.866 411 A CB -2.274 16.713 19.000 -0.021 0.000 1.032 411 A HN 1.614 nan 8.150 nan 0.000 0.642 412 G N -0.700 108.132 108.800 0.052 0.000 2.115 412 G HA2 0.474 4.429 3.960 -0.009 0.000 0.244 412 G HA3 0.474 4.429 3.960 -0.009 0.000 0.244 412 G C 0.459 175.244 174.900 -0.192 0.000 1.105 412 G CA 1.115 46.285 45.100 0.117 0.000 0.893 412 G HN 2.105 nan 8.290 nan 0.000 0.443 413 S N 1.418 116.647 115.700 -0.786 0.000 3.573 413 S HA -0.171 4.293 4.470 -0.009 0.000 0.853 413 S C 0.955 174.967 174.600 -0.980 0.000 0.417 413 S CA 0.031 57.652 58.200 -0.966 0.000 1.418 413 S CB -1.561 61.430 63.200 -0.348 0.000 0.841 413 S HN 1.055 nan 8.310 nan 0.000 1.109 414 L N 1.840 122.330 121.223 -1.223 0.000 2.199 414 L HA -0.405 3.929 4.340 -0.009 0.000 0.248 414 L C 2.577 179.317 176.870 -0.217 0.000 1.116 414 L CA 2.874 57.457 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 -0.410 119.699 120.200 -0.152 0.000 2.246 415 E HA -0.423 3.921 4.350 -0.009 0.000 0.232 415 E C 1.830 178.377 176.600 -0.089 0.000 1.087 415 E CA 2.585 58.929 56.400 -0.093 0.000 0.964 415 E CB -0.427 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 -0.313 119.809 120.200 -0.130 0.000 2.048 416 E HA -0.315 4.029 4.350 -0.009 0.000 0.202 416 E C 2.006 178.566 176.600 -0.067 0.000 1.021 416 E CA 1.807 58.144 56.400 -0.105 0.000 0.825 416 E CB -0.445 29.172 29.700 -0.139 0.000 0.756 416 E HN 0.431 nan 8.360 nan 0.000 0.454 417 A N 1.278 124.043 122.820 -0.091 0.000 1.883 417 A HA -0.204 4.111 4.320 -0.009 0.000 0.217 417 A C 2.325 179.941 177.584 0.053 0.000 1.186 417 A CA 1.510 53.556 52.037 0.015 0.000 0.624 417 A CB -0.869 18.195 19.000 0.107 0.000 0.822 417 A HN 0.424 nan 8.150 nan 0.000 0.444 418 L N -0.574 120.670 121.223 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 2.541 57.413 54.840 0.053 0.000 0.763 418 L CB -1.231 40.838 42.059 0.015 0.000 0.890 418 L HN 0.496 nan 8.230 nan 0.000 0.434 419 N N -0.239 118.472 118.700 0.017 0.000 2.005 419 N HA -0.218 4.516 4.740 -0.009 0.000 0.199 419 N C 1.828 177.357 175.510 0.033 0.000 1.054 419 N CA 1.998 55.057 53.050 0.016 0.000 0.864 419 N CB -0.483 38.001 38.487 -0.005 0.000 1.063 419 N HN 0.400 nan 8.380 nan 0.000 0.428 420 A N 1.171 124.011 122.820 0.033 0.000 1.887 420 A HA -0.305 4.009 4.320 -0.009 0.000 0.225 420 A C 2.220 179.851 177.584 0.078 0.000 1.464 420 A CA 2.300 54.369 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 -0.834 120.441 121.223 0.086 0.000 2.051 421 L HA -0.290 4.044 4.340 -0.009 0.000 0.214 421 L C 2.325 179.226 176.870 0.051 0.000 1.076 421 L CA 2.636 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 -0.660 119.770 120.400 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 0.213 121.466 121.223 0.050 0.000 2.145 423 L HA 0.072 4.407 4.340 -0.009 0.000 0.201 423 L C 2.080 179.004 176.870 0.089 0.000 1.075 423 L CA 1.027 55.902 54.840 0.058 0.000 0.773 423 L CB -0.890 41.200 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 -0.169 4.465 4.640 -0.009 0.000 0.204 424 D C 1.739 178.153 176.300 0.190 0.000 0.982 424 D CA 0.287 54.432 54.000 0.241 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 0.651 121.173 120.500 0.037 0.000 2.373 425 R HA -0.296 4.038 4.340 -0.009 0.000 0.175 425 R C 1.741 177.934 176.300 -0.178 0.000 0.903 425 R CA 1.738 57.786 56.100 -0.086 0.000 0.256 425 R CB -1.557 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 -0.217 119.963 120.200 -0.033 0.000 2.223 426 E HA -0.250 4.094 4.350 -0.009 0.000 0.249 426 E C 1.834 178.369 176.600 -0.109 0.000 1.008 426 E CA 2.178 58.574 56.400 -0.006 0.000 0.975 426 E CB -1.120 28.650 29.700 0.116 0.000 0.901 426 E HN 0.611 nan 8.360 nan 0.000 0.537 427 F N 0.087 119.958 119.950 -0.133 0.000 2.304 427 F HA -0.215 4.307 4.527 -0.010 0.000 0.301 427 F C 1.865 177.570 175.800 -0.159 0.000 1.052 427 F CA 0.819 58.708 58.000 -0.185 0.000 1.389 427 F CB -0.245 38.487 39.000 -0.447 0.000 1.081 427 F HN 0.027 nan 8.300 nan 0.000 0.538 428 L N 0.914 121.375 121.223 -1.270 0.000 2.062 428 L HA 0.038 4.372 4.340 -0.009 0.000 0.202 428 L C 2.574 179.302 176.870 -0.237 0.000 1.079 428 L CA 1.438 55.733 54.840 -0.907 0.000 0.755 428 L CB -1.598 39.744 42.059 -1.195 0.000 0.913 428 L HN 0.121 nan 8.230 nan 0.000 0.445 429 K N -0.017 120.260 120.400 -0.205 0.000 2.242 429 K HA -0.147 4.167 4.320 -0.009 0.000 0.206 429 K C 0.682 177.257 176.600 -0.042 0.000 1.045 429 K CA 0.960 57.215 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 -0.067 122.701 122.820 -0.086 0.000 2.438 430 A HA 0.421 4.736 4.320 -0.009 0.000 0.280 430 A C 0.990 178.512 177.584 -0.103 0.000 1.160 430 A CA 0.480 52.492 52.037 -0.041 0.000 0.821 430 A CB -0.218 18.774 19.000 -0.012 0.000 1.101 430 A HN 0.512 nan 8.150 nan 0.000 0.515 431 G N 1.264 110.103 108.800 0.065 0.000 2.391 431 G HA2 0.216 4.170 3.960 -0.009 0.000 0.204 431 G HA3 0.216 4.170 3.960 -0.009 0.000 0.204 431 G C 1.416 176.382 174.900 0.110 0.000 1.012 431 G CA 0.854 46.079 45.100 0.208 0.000 0.651 431 G HN 2.556 nan 8.290 nan 0.000 0.494 432 G N -1.388 107.415 108.800 0.006 0.000 2.253 432 G HA2 0.093 4.047 3.960 -0.009 0.000 0.209 432 G HA3 0.093 4.047 3.960 -0.009 0.000 0.209 432 G C 1.080 175.935 174.900 -0.075 0.000 0.997 432 G CA 1.152 46.248 45.100 -0.006 0.000 0.640 432 G HN 2.069 nan 8.290 nan 0.000 0.496 433 V N 1.654 121.490 119.914 -0.131 0.000 2.415 433 V HA 0.537 4.651 4.120 -0.009 0.000 0.252 433 V C -0.145 175.789 176.094 -0.268 0.000 1.043 433 V CA 0.733 62.862 62.300 -0.286 0.000 1.149 433 V CB -1.668 29.987 31.823 -0.281 0.000 1.143 433 V HN 1.084 nan 8.190 nan 0.000 0.478 434 F N 2.817 122.695 119.950 -0.121 0.000 2.164 434 F HA -0.092 4.429 4.527 -0.010 0.000 0.530 434 F C 0.307 176.051 175.800 -0.093 0.000 1.300 434 F CA 0.296 58.219 58.000 -0.127 0.000 1.698 434 F CB -1.312 37.566 39.000 -0.202 0.000 2.723 434 F HN 0.521 nan 8.300 nan 0.000 0.722 435 T N 2.748 117.380 114.554 0.131 0.000 2.874 435 T HA 0.244 4.588 4.350 -0.009 0.000 0.281 435 T C 1.010 175.766 174.700 0.093 0.000 0.994 435 T CA -0.498 61.653 62.100 0.084 0.000 1.015 435 T CB 1.347 70.253 68.868 0.063 0.000 1.028 435 T HN 0.451 nan 8.240 nan 0.000 0.523 436 D N 0.730 121.166 120.400 0.060 0.000 2.087 436 D HA -0.119 4.516 4.640 -0.009 0.000 0.192 436 D C 2.040 178.376 176.300 0.060 0.000 0.993 436 D CA 1.178 55.206 54.000 0.047 0.000 0.828 436 D CB -0.053 40.770 40.800 0.038 0.000 0.968 436 D HN 0.490 nan 8.370 nan 0.000 0.448 437 E N 0.913 121.152 120.200 0.065 0.000 2.081 437 E HA -0.322 4.022 4.350 -0.009 0.000 0.235 437 E C 2.043 178.696 176.600 0.089 0.000 1.043 437 E CA 1.386 57.828 56.400 0.069 0.000 0.924 437 E CB -1.053 28.690 29.700 0.073 0.000 0.821 437 E HN 0.234 nan 8.360 nan 0.000 0.517 438 A N 1.980 124.863 122.820 0.106 0.000 1.883 438 A HA -0.329 3.985 4.320 -0.009 0.000 0.232 438 A C 2.320 180.014 177.584 0.182 0.000 1.671 438 A CA 2.819 54.947 52.037 0.152 0.000 0.748 438 A CB -1.204 17.916 19.000 0.200 0.000 0.850 438 A HN 0.355 nan 8.150 nan 0.000 0.488 439 I N -0.312 120.348 120.570 0.150 0.000 2.068 439 I HA -0.301 3.863 4.170 -0.009 0.000 0.238 439 I C 2.187 178.378 176.117 0.124 0.000 1.046 439 I CA 2.436 63.779 61.300 0.071 0.000 1.306 439 I CB -1.689 36.301 38.000 -0.016 0.000 1.023 439 I HN 0.411 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 4.442 4.640 -0.009 0.000 0.197 440 D C 2.176 178.522 176.300 0.078 0.000 0.995 440 D CA 1.902 55.944 54.000 0.070 0.000 0.860 440 D CB -0.592 40.238 40.800 0.050 0.000 1.016 440 D HN 0.337 nan 8.370 nan 0.000 0.452 441 A N 0.335 123.197 122.820 0.070 0.000 1.906 441 A HA -0.336 3.978 4.320 -0.009 0.000 0.222 441 A C 2.241 179.866 177.584 0.068 0.000 1.282 441 A CA 2.557 54.624 52.037 0.049 0.000 0.675 441 A CB -1.620 17.406 19.000 0.044 0.000 0.838 441 A HN 0.473 nan 8.150 nan 0.000 0.469 442 Y N 0.652 120.963 120.300 0.019 0.000 1.974 442 Y HA -0.335 4.209 4.550 -0.009 0.000 0.255 442 Y C 2.245 178.155 175.900 0.016 0.000 1.125 442 Y CA 2.195 60.310 58.100 0.026 0.000 1.085 442 Y CB -0.390 38.094 38.460 0.041 0.000 0.957 442 Y HN 0.342 nan 8.280 nan 0.000 0.484 443 I N 0.630 121.252 120.570 0.087 0.000 2.345 443 I HA -0.518 3.647 4.170 -0.009 0.000 0.228 443 I C 2.689 178.728 176.117 -0.130 0.000 0.960 443 I CA 2.132 63.412 61.300 -0.032 0.000 1.262 443 I CB -2.047 35.987 38.000 0.057 0.000 0.969 443 I HN 0.552 nan 8.210 nan 0.000 0.385 444 A N 0.444 123.229 122.820 -0.059 0.000 2.001 444 A HA -0.267 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 2.288 54.292 52.037 -0.054 0.000 0.667 444 A CB -0.974 18.011 19.000 -0.026 0.000 0.823 444 A HN 0.515 nan 8.150 nan 0.000 0.473 445 L N -1.807 119.331 121.223 -0.142 0.000 2.004 445 L HA -0.128 4.207 4.340 -0.009 0.000 0.205 445 L C 2.796 179.562 176.870 -0.173 0.000 1.089 445 L CA 1.068 55.815 54.840 -0.155 0.000 0.756 445 L CB -0.459 41.487 42.059 -0.188 0.000 0.900 445 L HN 0.264 nan 8.230 nan 0.000 0.440 446 R N 0.064 120.391 120.500 -0.289 0.000 2.153 446 R HA -0.244 4.090 4.340 -0.009 0.000 0.252 446 R C 2.047 178.276 176.300 -0.119 0.000 1.158 446 R CA 1.214 57.182 56.100 -0.220 0.000 0.975 446 R CB -1.310 28.811 30.300 -0.298 0.000 0.871 446 R HN 0.219 nan 8.270 nan 0.000 0.450 447 R N 1.305 121.736 120.500 -0.114 0.000 2.132 447 R HA -0.130 4.204 4.340 -0.009 0.000 0.233 447 R C 2.110 178.379 176.300 -0.052 0.000 1.125 447 R CA 2.033 58.094 56.100 -0.066 0.000 0.914 447 R CB -0.753 29.516 30.300 -0.053 0.000 0.845 447 R HN 0.483 nan 8.270 nan 0.000 0.431 448 E N 0.174 120.344 120.200 -0.051 0.000 2.082 448 E HA -0.301 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 2.230 58.608 56.400 -0.036 0.000 0.869 448 E CB -0.305 29.374 29.700 -0.035 0.000 0.773 448 E HN 0.550 nan 8.360 nan 0.000 0.466 449 E N 0.779 120.957 120.200 -0.036 0.000 2.048 449 E HA -0.291 4.053 4.350 -0.009 0.000 0.202 449 E C 2.016 178.605 176.600 -0.019 0.000 1.021 449 E CA 1.638 58.023 56.400 -0.025 0.000 0.825 449 E CB -0.405 29.280 29.700 -0.025 0.000 0.756 449 E HN 0.303 nan 8.360 nan 0.000 0.454 450 D N 1.111 121.498 120.400 -0.022 0.000 2.170 450 D HA -0.229 4.405 4.640 -0.009 0.000 0.193 450 D C 1.503 177.792 176.300 -0.018 0.000 1.004 450 D CA 1.982 55.971 54.000 -0.018 0.000 0.860 450 D CB -0.052 40.733 40.800 -0.026 0.000 0.931 450 D HN 0.085 nan 8.370 nan 0.000 0.448 451 D N -0.737 119.651 120.400 -0.020 0.000 2.077 451 D HA -0.149 4.485 4.640 -0.009 0.000 0.197 451 D C 2.053 178.346 176.300 -0.011 0.000 0.983 451 D CA 1.219 55.210 54.000 -0.016 0.000 0.841 451 D CB -0.618 40.172 40.800 -0.017 0.000 0.992 451 D HN 0.157 nan 8.370 nan 0.000 0.450 452 R N 1.029 121.523 120.500 -0.010 0.000 2.159 452 R HA -0.201 4.133 4.340 -0.009 0.000 0.252 452 R C 1.997 178.294 176.300 -0.005 0.000 1.144 452 R CA 1.707 57.803 56.100 -0.006 0.000 0.961 452 R CB -0.916 29.381 30.300 -0.006 0.000 0.877 452 R HN 0.103 nan 8.270 nan 0.000 0.444 453 V N 1.052 120.961 119.914 -0.008 0.000 2.261 453 V HA -0.300 3.815 4.120 -0.009 0.000 0.246 453 V C 2.453 178.549 176.094 0.002 0.000 1.047 453 V CA 2.539 64.836 62.300 -0.004 0.000 1.015 453 V CB -0.634 31.188 31.823 -0.002 0.000 0.642 453 V HN 0.576 nan 8.190 nan 0.000 0.446 454 R N 0.183 120.681 120.500 -0.003 0.000 2.119 454 R HA 0.008 4.342 4.340 -0.009 0.000 0.222 454 R C 1.926 178.224 176.300 -0.003 0.000 1.088 454 R CA 1.365 57.462 56.100 -0.004 0.000 0.984 454 R CB -0.925 29.366 30.300 -0.015 0.000 0.884 454 R HN 0.365 nan 8.270 nan 0.000 0.447 455 M N 1.110 120.708 119.600 -0.003 0.000 2.213 455 M HA -0.023 4.451 4.480 -0.009 0.000 0.263 455 M C 0.114 176.419 176.300 0.009 0.000 1.062 455 M CA 1.241 56.541 55.300 0.000 0.000 1.105 455 M CB -0.189 32.412 32.600 0.001 0.000 1.385 455 M HN 0.030 nan 8.290 nan 0.000 0.417 456 T N 3.195 117.757 114.554 0.012 0.000 2.752 456 T HA 0.221 4.565 4.350 -0.009 0.000 0.295 456 T C -2.213 172.504 174.700 0.029 0.000 0.923 456 T CA -1.127 60.987 62.100 0.023 0.000 1.112 456 T CB 0.162 69.040 68.868 0.017 0.000 0.884 456 T HN 0.101 nan 8.240 nan 0.000 0.525 457 P HA 0.112 nan 4.420 nan 0.000 0.271 457 P C -0.659 176.683 177.300 0.070 0.000 1.216 457 P CA -0.290 62.820 63.100 0.016 0.000 0.776 457 P CB 0.458 32.140 31.700 -0.030 0.000 0.881 458 H N 3.948 122.984 119.070 -0.057 0.000 2.527 458 H HA 0.192 4.743 4.556 -0.009 0.000 0.321 458 H C -1.336 173.996 175.328 0.007 0.000 1.087 458 H CA -1.913 54.121 56.048 -0.023 0.000 1.337 458 H CB 1.110 30.840 29.762 -0.052 0.000 1.440 458 H HN 0.231 nan 8.280 nan 0.000 0.490 459 P HA -0.305 nan 4.420 nan 0.000 0.218 459 P C 1.605 179.137 177.300 0.387 0.000 1.165 459 P CA 1.222 64.537 63.100 0.358 0.000 0.922 459 P CB 0.114 31.907 31.700 0.155 0.000 0.794 460 V N -0.114 120.089 119.914 0.481 0.000 2.282 460 V HA -0.297 3.817 4.120 -0.009 0.000 0.249 460 V C 2.386 178.482 176.094 0.003 0.000 1.057 460 V CA 2.118 64.485 62.300 0.112 0.000 1.032 460 V CB -1.304 30.440 31.823 -0.131 0.000 0.645 460 V HN 0.190 nan 8.190 nan 0.000 0.447 461 E N -0.735 119.421 120.200 -0.072 0.000 2.169 461 E HA -0.286 4.058 4.350 -0.009 0.000 0.202 461 E C 1.978 178.487 176.600 -0.151 0.000 1.016 461 E CA 2.047 58.362 56.400 -0.143 0.000 0.817 461 E CB -0.304 29.268 29.700 -0.214 0.000 0.736 461 E HN 0.681 nan 8.360 nan 0.000 0.462 462 F N 0.958 120.961 119.950 0.087 0.000 2.134 462 F HA -0.174 4.348 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 0.809 58.864 58.000 0.092 0.000 1.264 462 F CB -0.095 38.928 39.000 0.039 0.000 1.001 462 F HN -0.040 nan 8.300 nan 0.000 0.479 463 E N 0.795 121.081 120.200 0.144 0.000 2.045 463 E HA -0.269 4.076 4.350 -0.009 0.000 0.212 463 E C 2.316 178.867 176.600 -0.083 0.000 1.039 463 E CA 2.228 58.641 56.400 0.023 0.000 0.860 463 E CB -0.727 28.966 29.700 -0.012 0.000 0.776 463 E HN 0.456 nan 8.360 nan 0.000 0.467 464 L N -2.001 119.092 121.223 -0.215 0.000 2.102 464 L HA -0.025 4.309 4.340 -0.009 0.000 0.202 464 L C 2.211 178.479 176.870 -1.002 0.000 1.076 464 L CA 1.344 55.830 54.840 -0.589 0.000 0.761 464 L CB -0.990 40.720 42.059 -0.581 0.000 0.921 464 L HN 0.024 nan 8.230 nan 0.000 0.444 465 Y N -0.860 119.463 120.300 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 -0.067 58.053 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 0.146 nan 8.280 nan 0.000 0.538 466 Y N 0.587 120.948 120.300 0.102 0.000 2.026 466 Y HA -0.264 4.281 4.550 -0.008 0.000 0.253 466 Y C 1.821 177.794 175.900 0.123 0.000 1.098 466 Y CA 1.942 60.145 58.100 0.173 0.000 1.074 466 Y CB -0.564 38.027 38.460 0.219 0.000 0.971 466 Y HN -0.197 nan 8.280 nan 0.000 0.482 467 S N 1.019 116.923 115.700 0.341 0.000 4.027 467 S HA 0.173 4.637 4.470 -0.009 0.000 0.188 467 S C -0.232 174.416 174.600 0.079 0.000 1.230 467 S CA 0.024 58.321 58.200 0.161 0.000 0.920 467 S CB -1.299 62.036 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