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 1fpy_1_D DATA FIRST_RESID 1 DATA SEQUENCE SAEHVLTMLN EHEVKFVDLR FTDTKGKEQH VTIPAHQVNA EFFEEGKMFD DATA SEQUENCE GSSIGGWKGI NESDMVLMPD ASTAVIDPFF ADSTLIIRCD ILEPGTLQGY DATA SEQUENCE DRDPRSIAKR AEDYLRATGI ADTVLFGPEP EFFLFDDIRF GASISGSHVA DATA SEQUENCE IDDIEGAWNS STKYEGGNKG HRPGVKGGYF PVPPVDSAQD IRSEMCLVME DATA SEQUENCE QMGLVVEAHH HEVATAGQNE VATRFNTMTK KADEIQIYKY VVHNVAHRFG DATA SEQUENCE KTATFMPKPM FGDNGSGMHC HMSLAKNGTN LFSGDKYAGL SEQALYYIGG DATA SEQUENCE VIKHAKAINA LANPTTNSYK RLVPGYEAPV MLAYSARNRS ASIRIPVVAS DATA SEQUENCE PKARRIEVRF PDPAANPYLC FAALLMAGLD GIKNKIHPGE PMDKNLYDLP DATA SEQUENCE PEEAKEIPQV AGSLEEALNA LDLDREFLKA GGVFTDEAID AYIALRREED DATA SEQUENCE DRVRMTPHPV EFELYYSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.481 174.600 -0.198 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.351 63.200 0.252 0.000 0.593 2 A N 1.945 124.525 122.820 -0.400 0.000 1.865 2 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 2 A C 2.030 179.371 177.584 -0.405 0.000 1.191 2 A CA 2.221 53.768 52.037 -0.816 0.000 0.623 2 A CB -0.993 17.604 19.000 -0.672 0.000 0.826 2 A HN 0.898 nan 8.150 nan 0.000 0.444 3 E N -0.306 119.782 120.200 -0.187 0.000 2.023 3 E HA -0.282 4.067 4.350 -0.002 0.000 0.196 3 E C 1.920 178.527 176.600 0.012 0.000 1.003 3 E CA 2.076 58.438 56.400 -0.063 0.000 0.809 3 E CB -0.818 28.864 29.700 -0.029 0.000 0.755 3 E HN 0.763 nan 8.360 nan 0.000 0.449 4 H N -0.165 118.862 119.070 -0.072 0.000 2.292 4 H HA -0.172 4.383 4.556 -0.002 0.000 0.292 4 H C 2.018 177.348 175.328 0.004 0.000 1.100 4 H CA 2.195 58.226 56.048 -0.028 0.000 1.238 4 H CB -0.110 29.636 29.762 -0.026 0.000 1.355 4 H HN 0.187 nan 8.280 nan 0.000 0.484 5 V N 1.562 121.391 119.914 -0.142 0.000 2.282 5 V HA -0.302 3.817 4.120 -0.002 0.000 0.249 5 V C 2.953 179.042 176.094 -0.010 0.000 1.057 5 V CA 1.563 63.791 62.300 -0.120 0.000 1.032 5 V CB -0.678 31.186 31.823 0.068 0.000 0.645 5 V HN 0.412 nan 8.190 nan 0.000 0.447 6 L N 0.606 121.846 121.223 0.030 0.000 2.042 6 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 6 L C 2.882 179.776 176.870 0.040 0.000 1.076 6 L CA 2.912 57.790 54.840 0.063 0.000 0.749 6 L CB -1.837 40.259 42.059 0.062 0.000 0.893 6 L HN 0.693 nan 8.230 nan 0.000 0.432 7 T N -2.399 112.172 114.554 0.030 0.000 2.777 7 T HA -0.280 4.070 4.350 -0.002 0.000 0.266 7 T C 1.930 176.647 174.700 0.029 0.000 1.040 7 T CA 1.468 63.590 62.100 0.036 0.000 1.141 7 T CB -0.195 68.709 68.868 0.060 0.000 0.868 7 T HN 0.197 nan 8.240 nan 0.000 0.444 8 M N 0.059 119.659 119.600 0.000 0.000 2.358 8 M HA 0.130 4.609 4.480 -0.002 0.000 0.264 8 M C 1.909 178.259 176.300 0.084 0.000 1.064 8 M CA 1.189 56.504 55.300 0.025 0.000 1.093 8 M CB -0.244 32.287 32.600 -0.115 0.000 1.401 8 M HN 0.331 nan 8.290 nan 0.000 0.440 9 L N -0.609 120.647 121.223 0.055 0.000 2.072 9 L HA -0.185 4.154 4.340 -0.002 0.000 0.205 9 L C 1.660 178.565 176.870 0.058 0.000 1.079 9 L CA 1.267 56.144 54.840 0.062 0.000 0.752 9 L CB -0.736 41.355 42.059 0.052 0.000 0.906 9 L HN 0.313 nan 8.230 nan 0.000 0.436 10 N N -0.291 118.433 118.700 0.040 0.000 2.331 10 N HA -0.186 4.553 4.740 -0.002 0.000 0.180 10 N C 1.680 177.194 175.510 0.008 0.000 1.019 10 N CA 0.657 53.720 53.050 0.023 0.000 0.881 10 N CB 0.000 38.498 38.487 0.017 0.000 0.972 10 N HN 0.316 nan 8.380 nan 0.000 0.435 11 E N -0.223 119.976 120.200 -0.001 0.000 2.208 11 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 11 E C 0.544 177.035 176.600 -0.181 0.000 0.988 11 E CA 0.871 57.217 56.400 -0.090 0.000 0.828 11 E CB 0.163 29.800 29.700 -0.106 0.000 0.763 11 E HN 0.518 nan 8.360 nan 0.000 0.478 12 H N -0.147 118.927 119.070 0.007 0.000 2.674 12 H HA 0.157 4.712 4.556 -0.001 0.000 0.274 12 H C -0.452 174.882 175.328 0.010 0.000 1.121 12 H CA 0.202 56.256 56.048 0.010 0.000 1.132 12 H CB 0.568 30.336 29.762 0.010 0.000 1.606 12 H HN 0.209 nan 8.280 nan 0.000 0.558 13 E N 0.673 120.927 120.200 0.091 0.000 2.228 13 E HA -0.150 4.199 4.350 -0.002 0.000 0.213 13 E C -0.319 176.312 176.600 0.052 0.000 1.282 13 E CA 0.061 56.492 56.400 0.051 0.000 0.707 13 E CB -1.279 28.444 29.700 0.040 0.000 1.150 13 E HN 0.091 nan 8.360 nan 0.000 0.362 14 V N 1.167 121.116 119.914 0.059 0.000 2.585 14 V HA -0.084 4.035 4.120 -0.002 0.000 0.296 14 V C 1.550 177.614 176.094 -0.050 0.000 1.035 14 V CA 0.486 62.807 62.300 0.036 0.000 1.084 14 V CB 1.180 33.028 31.823 0.042 0.000 0.953 14 V HN 0.277 nan 8.190 nan 0.000 0.483 15 K N 3.107 123.455 120.400 -0.086 0.000 2.244 15 K HA 0.282 4.601 4.320 -0.002 0.000 0.200 15 K C -0.040 176.127 176.600 -0.722 0.000 1.052 15 K CA 0.858 56.918 56.287 -0.378 0.000 0.980 15 K CB 0.332 32.639 32.500 -0.321 0.000 0.838 15 K HN 0.534 nan 8.250 nan 0.000 0.481 16 F N -0.494 119.447 119.950 -0.015 0.000 2.640 16 F HA 0.433 4.959 4.527 -0.001 0.000 0.324 16 F C -0.339 175.457 175.800 -0.008 0.000 1.077 16 F CA -1.262 56.717 58.000 -0.035 0.000 0.965 16 F CB 1.600 40.591 39.000 -0.014 0.000 1.351 16 F HN -0.484 nan 8.300 nan 0.000 0.487 17 V N 0.790 120.821 119.914 0.195 0.000 2.525 17 V HA 0.312 4.431 4.120 -0.002 0.000 0.299 17 V C -1.518 174.657 176.094 0.135 0.000 1.034 17 V CA -0.640 61.729 62.300 0.116 0.000 0.863 17 V CB 1.793 33.628 31.823 0.019 0.000 0.999 17 V HN 0.639 nan 8.190 nan 0.000 0.423 18 D N 3.994 124.487 120.400 0.156 0.000 2.373 18 D HA 0.497 5.137 4.640 -0.002 0.000 0.227 18 D C -0.726 175.654 176.300 0.133 0.000 1.091 18 D CA -0.309 53.797 54.000 0.177 0.000 0.840 18 D CB 1.220 42.173 40.800 0.256 0.000 1.060 18 D HN 0.176 nan 8.370 nan 0.000 0.502 19 L N 4.451 125.752 121.223 0.129 0.000 2.281 19 L HA 0.416 4.755 4.340 -0.002 0.000 0.285 19 L C 0.471 177.428 176.870 0.145 0.000 1.074 19 L CA 0.143 55.061 54.840 0.129 0.000 0.817 19 L CB 0.531 42.656 42.059 0.110 0.000 1.168 19 L HN 0.344 nan 8.230 nan 0.000 0.434 20 R N 4.329 124.905 120.500 0.128 0.000 2.750 20 R HA 0.798 5.137 4.340 -0.002 0.000 0.281 20 R C -1.035 175.377 176.300 0.186 0.000 0.972 20 R CA -0.675 55.470 56.100 0.074 0.000 0.912 20 R CB 2.380 32.661 30.300 -0.031 0.000 1.187 20 R HN 0.502 nan 8.270 nan 0.000 0.464 21 F N -2.256 117.704 119.950 0.018 0.000 2.745 21 F HA 0.599 5.125 4.527 -0.002 0.000 0.316 21 F C -1.284 174.569 175.800 0.088 0.000 1.155 21 F CA -0.969 57.060 58.000 0.048 0.000 0.937 21 F CB 1.673 40.705 39.000 0.053 0.000 1.361 21 F HN 0.199 nan 8.300 nan 0.000 0.472 22 T N 1.541 116.321 114.554 0.376 0.000 2.807 22 T HA 0.319 4.668 4.350 -0.002 0.000 0.279 22 T C -0.962 173.978 174.700 0.400 0.000 0.993 22 T CA -0.627 61.616 62.100 0.238 0.000 0.970 22 T CB 1.286 70.348 68.868 0.324 0.000 0.950 22 T HN 0.800 nan 8.240 nan 0.000 0.441 23 D N 1.806 122.290 120.400 0.141 0.000 2.411 23 D HA 0.108 4.747 4.640 -0.002 0.000 0.251 23 D C 0.944 177.355 176.300 0.184 0.000 1.201 23 D CA -0.313 53.700 54.000 0.022 0.000 0.996 23 D CB 0.871 41.506 40.800 -0.274 0.000 1.101 23 D HN 0.315 nan 8.370 nan 0.000 0.504 24 T N 0.615 115.268 114.554 0.166 0.000 2.652 24 T HA -0.170 4.179 4.350 -0.002 0.000 0.267 24 T C 1.759 176.591 174.700 0.219 0.000 1.039 24 T CA 1.815 64.097 62.100 0.303 0.000 1.153 24 T CB -0.204 68.858 68.868 0.323 0.000 0.863 24 T HN 0.434 nan 8.240 nan 0.000 0.428 25 K N -0.064 120.378 120.400 0.071 0.000 2.209 25 K HA 0.065 4.384 4.320 -0.002 0.000 0.204 25 K C 1.622 178.277 176.600 0.091 0.000 1.048 25 K CA 1.052 57.364 56.287 0.040 0.000 0.940 25 K CB -0.090 32.392 32.500 -0.029 0.000 0.729 25 K HN 0.482 nan 8.250 nan 0.000 0.451 26 G N -0.027 108.828 108.800 0.091 0.000 2.260 26 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.179 26 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.179 26 G C -0.393 174.527 174.900 0.033 0.000 1.002 26 G CA -0.388 44.761 45.100 0.082 0.000 0.677 26 G HN 0.104 nan 8.290 nan 0.000 0.486 27 K N 2.027 122.428 120.400 0.002 0.000 2.379 27 K HA 0.429 4.748 4.320 -0.002 0.000 0.284 27 K C 0.469 177.023 176.600 -0.077 0.000 1.044 27 K CA -0.290 55.977 56.287 -0.032 0.000 0.974 27 K CB 0.554 33.025 32.500 -0.048 0.000 0.962 27 K HN 0.358 nan 8.250 nan 0.000 0.474 28 E N 3.614 123.769 120.200 -0.075 0.000 2.344 28 E HA -0.018 4.331 4.350 -0.002 0.000 0.270 28 E C -0.556 175.895 176.600 -0.249 0.000 1.021 28 E CA -0.229 56.087 56.400 -0.140 0.000 0.887 28 E CB 0.522 30.167 29.700 -0.092 0.000 0.997 28 E HN 0.442 nan 8.360 nan 0.000 0.429 29 Q N 2.898 122.381 119.800 -0.528 0.000 2.297 29 Q HA 0.354 4.693 4.340 -0.002 0.000 0.269 29 Q C -0.245 175.482 176.000 -0.456 0.000 1.051 29 Q CA -0.737 54.695 55.803 -0.619 0.000 0.869 29 Q CB 1.955 29.995 28.738 -1.163 0.000 1.346 29 Q HN 0.712 nan 8.270 nan 0.000 0.457 30 H N -2.248 116.619 119.070 -0.339 0.000 3.016 30 H HA 0.765 5.320 4.556 -0.002 0.000 0.362 30 H C -1.657 173.638 175.328 -0.056 0.000 1.233 30 H CA -0.913 55.042 56.048 -0.155 0.000 1.124 30 H CB 1.536 31.242 29.762 -0.094 0.000 1.850 30 H HN 0.398 nan 8.280 nan 0.000 0.549 31 V N 1.553 121.432 119.914 -0.059 0.000 2.891 31 V HA 0.454 4.573 4.120 -0.002 0.000 0.304 31 V C -1.088 175.003 176.094 -0.006 0.000 1.171 31 V CA -0.235 61.984 62.300 -0.134 0.000 0.943 31 V CB 2.310 34.085 31.823 -0.079 0.000 1.037 31 V HN 1.091 nan 8.190 nan 0.000 0.427 32 T N 7.248 121.781 114.554 -0.036 0.000 2.824 32 T HA 0.760 5.109 4.350 -0.002 0.000 0.280 32 T C -0.760 173.950 174.700 0.015 0.000 0.995 32 T CA -0.239 61.871 62.100 0.017 0.000 1.009 32 T CB 1.437 70.281 68.868 -0.040 0.000 0.955 32 T HN 0.478 nan 8.240 nan 0.000 0.452 33 I N 3.900 124.496 120.570 0.043 0.000 2.545 33 I HA 0.437 4.606 4.170 -0.002 0.000 0.292 33 I C -2.496 173.622 176.117 0.002 0.000 1.040 33 I CA -2.632 58.654 61.300 -0.025 0.000 1.068 33 I CB 2.307 40.209 38.000 -0.163 0.000 1.251 33 I HN 0.370 nan 8.210 nan 0.000 0.424 34 P HA 0.147 nan 4.420 nan 0.000 0.269 34 P C 0.079 177.094 177.300 -0.475 0.000 1.209 34 P CA -0.118 62.721 63.100 -0.436 0.000 0.776 34 P CB 0.768 31.951 31.700 -0.863 0.000 0.876 35 A N 3.133 125.692 122.820 -0.434 0.000 1.978 35 A HA -0.255 4.064 4.320 -0.002 0.000 0.220 35 A C 1.732 179.207 177.584 -0.182 0.000 1.170 35 A CA 2.206 54.097 52.037 -0.243 0.000 0.636 35 A CB -1.739 17.157 19.000 -0.173 0.000 0.810 35 A HN 0.798 nan 8.150 nan 0.000 0.448 36 H N -1.550 117.446 119.070 -0.124 0.000 2.491 36 H HA 0.019 4.575 4.556 -0.002 0.000 0.290 36 H C 1.453 176.724 175.328 -0.095 0.000 1.050 36 H CA 1.358 57.353 56.048 -0.089 0.000 1.309 36 H CB -0.386 29.328 29.762 -0.080 0.000 1.392 36 H HN 0.376 nan 8.280 nan 0.000 0.554 37 Q N 0.751 120.551 119.800 -0.001 0.000 2.482 37 Q HA 0.131 4.470 4.340 -0.002 0.000 0.209 37 Q C -0.028 175.830 176.000 -0.237 0.000 0.961 37 Q CA 0.177 55.951 55.803 -0.048 0.000 0.945 37 Q CB 0.362 29.002 28.738 -0.164 0.000 1.012 37 Q HN 0.364 nan 8.270 nan 0.000 0.515 38 V N 3.402 123.189 119.914 -0.212 0.000 2.348 38 V HA 0.162 4.281 4.120 -0.002 0.000 0.270 38 V C 0.056 176.201 176.094 0.084 0.000 1.037 38 V CA -0.489 61.700 62.300 -0.186 0.000 0.872 38 V CB 0.679 32.447 31.823 -0.091 0.000 1.002 38 V HN 0.367 nan 8.190 nan 0.000 0.464 39 N N 4.351 123.167 118.700 0.193 0.000 3.229 39 N HA 0.644 5.383 4.740 -0.002 0.000 0.315 39 N C 0.821 176.520 175.510 0.314 0.000 1.520 39 N CA -0.213 52.968 53.050 0.218 0.000 0.769 39 N CB 1.051 39.621 38.487 0.138 0.000 1.766 39 N HN 0.327 nan 8.380 nan 0.000 0.618 40 A N 0.164 123.118 122.820 0.223 0.000 1.859 40 A HA -0.272 4.047 4.320 -0.002 0.000 0.218 40 A C 1.696 179.408 177.584 0.214 0.000 1.209 40 A CA 2.380 54.540 52.037 0.206 0.000 0.639 40 A CB -1.296 17.778 19.000 0.125 0.000 0.835 40 A HN 0.853 nan 8.150 nan 0.000 0.450 41 E N -0.641 119.657 120.200 0.163 0.000 2.204 41 E HA -0.212 4.137 4.350 -0.002 0.000 0.194 41 E C 1.952 178.630 176.600 0.130 0.000 0.989 41 E CA 1.285 57.761 56.400 0.127 0.000 0.824 41 E CB -0.795 28.961 29.700 0.094 0.000 0.756 41 E HN 0.707 nan 8.360 nan 0.000 0.477 42 F N 0.975 120.932 119.950 0.011 0.000 2.147 42 F HA -0.249 4.277 4.527 -0.002 0.000 0.301 42 F C 1.831 177.526 175.800 -0.174 0.000 1.084 42 F CA 1.569 59.508 58.000 -0.102 0.000 1.268 42 F CB -0.220 38.676 39.000 -0.173 0.000 1.009 42 F HN -0.110 nan 8.300 nan 0.000 0.486 43 F N 0.717 120.487 119.950 -0.301 0.000 2.206 43 F HA -0.078 4.448 4.527 -0.002 0.000 0.298 43 F C 2.249 177.915 175.800 -0.224 0.000 1.090 43 F CA 1.546 59.322 58.000 -0.375 0.000 1.323 43 F CB -0.238 38.652 39.000 -0.183 0.000 1.028 43 F HN -0.022 nan 8.300 nan 0.000 0.492 44 E N -0.360 119.872 120.200 0.054 0.000 2.250 44 E HA -0.111 4.238 4.350 -0.002 0.000 0.192 44 E C 1.469 178.061 176.600 -0.013 0.000 0.986 44 E CA 1.015 57.431 56.400 0.027 0.000 0.849 44 E CB 0.024 29.751 29.700 0.044 0.000 0.797 44 E HN 0.544 nan 8.360 nan 0.000 0.482 45 E N -0.178 120.007 120.200 -0.025 0.000 2.562 45 E HA 0.234 4.584 4.350 -0.002 0.000 0.214 45 E C 0.950 177.531 176.600 -0.032 0.000 0.979 45 E CA 0.187 56.576 56.400 -0.018 0.000 1.002 45 E CB 0.607 30.314 29.700 0.012 0.000 1.048 45 E HN 0.095 nan 8.360 nan 0.000 0.488 46 G N 1.677 110.410 108.800 -0.111 0.000 2.601 46 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.261 46 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.261 46 G C -0.555 174.415 174.900 0.117 0.000 1.289 46 G CA 0.062 45.106 45.100 -0.094 0.000 0.920 46 G HN 0.152 nan 8.290 nan 0.000 0.571 47 K N -0.842 119.650 120.400 0.153 0.000 2.395 47 K HA 0.633 4.952 4.320 -0.002 0.000 0.247 47 K C 0.028 176.717 176.600 0.148 0.000 0.973 47 K CA -1.083 55.302 56.287 0.164 0.000 0.828 47 K CB 1.597 34.203 32.500 0.177 0.000 1.272 47 K HN 0.424 nan 8.250 nan 0.000 0.439 48 M N 2.087 121.765 119.600 0.129 0.000 2.274 48 M HA 0.459 4.938 4.480 -0.002 0.000 0.344 48 M C -0.299 176.139 176.300 0.231 0.000 1.161 48 M CA -0.472 54.905 55.300 0.129 0.000 1.126 48 M CB -0.087 32.544 32.600 0.052 0.000 1.522 48 M HN 0.597 nan 8.290 nan 0.000 0.461 49 F N 0.089 120.018 119.950 -0.035 0.000 2.725 49 F HA 0.465 4.991 4.527 -0.002 0.000 0.309 49 F C -1.591 174.192 175.800 -0.029 0.000 1.132 49 F CA -1.429 56.558 58.000 -0.022 0.000 0.957 49 F CB 1.113 40.106 39.000 -0.010 0.000 1.286 49 F HN 0.555 nan 8.300 nan 0.000 0.440 50 D N 1.745 121.931 120.400 -0.356 0.000 2.280 50 D HA 0.466 5.105 4.640 -0.002 0.000 0.243 50 D C 0.915 176.977 176.300 -0.397 0.000 1.129 50 D CA -0.080 53.679 54.000 -0.401 0.000 0.848 50 D CB 1.791 42.514 40.800 -0.129 0.000 1.107 50 D HN 0.908 nan 8.370 nan 0.000 0.471 51 G N 2.198 110.706 108.800 -0.486 0.000 2.683 51 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.213 51 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.213 51 G C 1.466 176.440 174.900 0.124 0.000 1.142 51 G CA 0.370 45.464 45.100 -0.010 0.000 0.793 51 G HN 0.549 nan 8.290 nan 0.000 0.534 52 S N 1.219 116.932 115.700 0.022 0.000 2.414 52 S HA -0.211 4.258 4.470 -0.002 0.000 0.241 52 S C 1.956 176.593 174.600 0.063 0.000 1.079 52 S CA 2.094 60.322 58.200 0.046 0.000 1.087 52 S CB -0.329 62.873 63.200 0.004 0.000 0.927 52 S HN 0.298 nan 8.310 nan 0.000 0.456 53 S N 0.840 116.575 115.700 0.058 0.000 2.667 53 S HA 0.446 4.915 4.470 -0.002 0.000 0.251 53 S C -0.007 174.608 174.600 0.025 0.000 1.075 53 S CA -0.228 57.996 58.200 0.040 0.000 1.130 53 S CB -0.361 62.861 63.200 0.036 0.000 0.795 53 S HN 0.429 nan 8.310 nan 0.000 0.462 54 I N 0.891 121.469 120.570 0.014 0.000 2.646 54 I HA 0.417 4.586 4.170 -0.002 0.000 0.299 54 I C 0.695 176.718 176.117 -0.155 0.000 1.036 54 I CA -1.193 60.037 61.300 -0.118 0.000 1.074 54 I CB 1.744 39.609 38.000 -0.225 0.000 1.258 54 I HN 0.270 nan 8.210 nan 0.000 0.430 55 G N 2.860 111.523 108.800 -0.228 0.000 2.255 55 G HA2 0.323 4.282 3.960 -0.002 0.000 0.267 55 G HA3 0.323 4.282 3.960 -0.002 0.000 0.267 55 G C 0.957 175.793 174.900 -0.107 0.000 1.177 55 G CA 0.551 45.562 45.100 -0.149 0.000 1.027 55 G HN 1.194 nan 8.290 nan 0.000 0.437 56 G N 1.760 110.594 108.800 0.057 0.000 2.225 56 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.267 56 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.267 56 G C 0.566 175.766 174.900 0.499 0.000 1.024 56 G CA 0.683 45.909 45.100 0.211 0.000 0.784 56 G HN 0.696 nan 8.290 nan 0.000 0.507 57 W N -0.041 121.342 121.300 0.140 0.000 2.714 57 W HA 0.402 5.061 4.660 -0.002 0.000 0.353 57 W C 1.329 177.915 176.519 0.111 0.000 0.999 57 W CA -1.232 56.235 57.345 0.203 0.000 1.629 57 W CB 0.071 29.671 29.460 0.233 0.000 1.106 57 W HN 0.104 nan 8.180 nan 0.000 0.545 58 K N 0.713 121.294 120.400 0.303 0.000 2.570 58 K HA 0.164 4.484 4.320 -0.002 0.000 0.274 58 K C 0.823 177.504 176.600 0.135 0.000 0.967 58 K CA 1.912 58.297 56.287 0.163 0.000 0.963 58 K CB -0.115 32.454 32.500 0.115 0.000 0.883 58 K HN 0.202 nan 8.250 nan 0.000 0.519 59 G N 2.288 111.133 108.800 0.075 0.000 2.906 59 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.235 59 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.235 59 G C -0.170 174.736 174.900 0.010 0.000 3.666 59 G CA -0.692 44.433 45.100 0.041 0.000 0.647 59 G HN 0.614 nan 8.290 nan 0.000 0.417 60 I N 0.513 121.091 120.570 0.014 0.000 3.496 60 I HA 0.105 4.274 4.170 -0.002 0.000 0.301 60 I C 0.870 176.981 176.117 -0.010 0.000 1.217 60 I CA 0.646 61.946 61.300 0.001 0.000 1.258 60 I CB -0.435 37.570 38.000 0.008 0.000 1.047 60 I HN 0.479 nan 8.210 nan 0.000 0.502 61 N N -0.555 118.135 118.700 -0.017 0.000 2.496 61 N HA -0.054 4.685 4.740 -0.002 0.000 0.262 61 N C 1.366 176.852 175.510 -0.039 0.000 0.981 61 N CA -0.037 52.999 53.050 -0.023 0.000 0.903 61 N CB 0.008 38.488 38.487 -0.012 0.000 1.737 61 N HN 0.292 nan 8.380 nan 0.000 0.715 62 E N 1.161 121.334 120.200 -0.045 0.000 2.372 62 E HA 0.078 4.427 4.350 -0.002 0.000 0.201 62 E C 0.037 176.565 176.600 -0.120 0.000 0.938 62 E CA 0.462 56.821 56.400 -0.069 0.000 0.944 62 E CB 0.014 29.683 29.700 -0.051 0.000 0.937 62 E HN 0.185 nan 8.360 nan 0.000 0.495 63 S N 1.664 117.285 115.700 -0.130 0.000 4.053 63 S HA 0.062 4.532 4.470 -0.002 0.000 0.184 63 S C -0.157 174.268 174.600 -0.291 0.000 1.324 63 S CA -0.374 57.692 58.200 -0.224 0.000 0.956 63 S CB -0.535 62.576 63.200 -0.148 0.000 1.503 63 S HN 0.071 nan 8.310 nan 0.000 0.440 64 D N 2.333 122.562 120.400 -0.285 0.000 2.485 64 D HA 0.405 5.044 4.640 -0.002 0.000 0.229 64 D C -0.358 175.722 176.300 -0.366 0.000 1.101 64 D CA -0.225 53.586 54.000 -0.317 0.000 0.906 64 D CB 0.649 41.332 40.800 -0.195 0.000 1.019 64 D HN 0.379 nan 8.370 nan 0.000 0.516 65 M N 1.020 120.282 119.600 -0.563 0.000 2.513 65 M HA 0.351 4.830 4.480 -0.002 0.000 0.291 65 M C -0.320 175.865 176.300 -0.192 0.000 1.190 65 M CA -0.774 54.258 55.300 -0.446 0.000 0.960 65 M CB 1.809 34.083 32.600 -0.542 0.000 1.517 65 M HN -0.063 nan 8.290 nan 0.000 0.499 66 V N 2.066 121.955 119.914 -0.042 0.000 2.435 66 V HA 0.429 4.548 4.120 -0.002 0.000 0.290 66 V C -0.590 175.567 176.094 0.104 0.000 1.030 66 V CA -0.820 61.522 62.300 0.070 0.000 0.881 66 V CB 1.240 33.057 31.823 -0.010 0.000 0.983 66 V HN 0.565 nan 8.190 nan 0.000 0.445 67 L N 5.213 126.496 121.223 0.099 0.000 2.261 67 L HA 0.464 4.803 4.340 -0.002 0.000 0.289 67 L C -0.141 176.701 176.870 -0.046 0.000 1.059 67 L CA -0.226 54.586 54.840 -0.046 0.000 0.816 67 L CB 1.148 43.139 42.059 -0.114 0.000 1.191 67 L HN 0.622 nan 8.230 nan 0.000 0.431 68 M N 8.336 127.894 119.600 -0.070 0.000 2.080 68 M HA 0.408 4.887 4.480 -0.002 0.000 0.350 68 M C -2.371 173.866 176.300 -0.106 0.000 1.143 68 M CA -2.623 52.617 55.300 -0.101 0.000 1.064 68 M CB 0.766 33.324 32.600 -0.071 0.000 1.429 68 M HN 0.090 nan 8.290 nan 0.000 0.418 69 P HA 0.031 nan 4.420 nan 0.000 0.266 69 P C -0.983 176.313 177.300 -0.006 0.000 1.195 69 P CA 0.229 63.229 63.100 -0.167 0.000 0.768 69 P CB 0.497 31.836 31.700 -0.602 0.000 0.838 70 D N 2.258 122.702 120.400 0.074 0.000 2.464 70 D HA 0.290 4.929 4.640 -0.002 0.000 0.243 70 D C 1.297 177.694 176.300 0.162 0.000 1.104 70 D CA -0.782 53.279 54.000 0.102 0.000 0.883 70 D CB 0.757 41.597 40.800 0.067 0.000 1.050 70 D HN 0.247 nan 8.370 nan 0.000 0.524 71 A N 2.943 125.893 122.820 0.217 0.000 2.009 71 A HA -0.264 4.055 4.320 -0.002 0.000 0.222 71 A C 2.141 179.800 177.584 0.125 0.000 1.175 71 A CA 2.446 54.585 52.037 0.170 0.000 0.651 71 A CB -0.506 18.444 19.000 -0.083 0.000 0.815 71 A HN 0.617 nan 8.150 nan 0.000 0.459 72 S N -0.403 115.357 115.700 0.102 0.000 2.387 72 S HA -0.161 4.308 4.470 -0.002 0.000 0.226 72 S C 1.914 176.580 174.600 0.110 0.000 1.026 72 S CA 1.833 60.095 58.200 0.103 0.000 0.972 72 S CB -1.498 61.743 63.200 0.068 0.000 0.814 72 S HN 0.924 nan 8.310 nan 0.000 0.477 73 T N 0.456 115.070 114.554 0.099 0.000 3.098 73 T HA 0.316 4.665 4.350 -0.002 0.000 0.266 73 T C 0.741 175.487 174.700 0.077 0.000 1.145 73 T CA 0.407 62.558 62.100 0.085 0.000 1.092 73 T CB -0.898 68.018 68.868 0.081 0.000 0.908 73 T HN 0.655 nan 8.240 nan 0.000 0.526 74 A N 0.951 123.825 122.820 0.090 0.000 2.548 74 A HA 0.537 4.856 4.320 -0.002 0.000 0.247 74 A C 0.019 177.619 177.584 0.027 0.000 1.067 74 A CA -0.241 51.831 52.037 0.057 0.000 0.757 74 A CB -0.077 18.947 19.000 0.040 0.000 0.996 74 A HN 0.808 nan 8.150 nan 0.000 0.504 75 V N 4.966 124.876 119.914 -0.006 0.000 3.023 75 V HA 0.293 4.412 4.120 -0.002 0.000 0.294 75 V C -0.746 175.293 176.094 -0.092 0.000 1.324 75 V CA -1.010 61.265 62.300 -0.041 0.000 0.979 75 V CB 1.713 33.522 31.823 -0.024 0.000 1.093 75 V HN 0.806 nan 8.190 nan 0.000 0.434 76 I N 4.128 124.604 120.570 -0.157 0.000 2.815 76 I HA 0.113 4.282 4.170 -0.002 0.000 0.291 76 I C 0.617 176.617 176.117 -0.194 0.000 1.209 76 I CA 0.638 61.815 61.300 -0.206 0.000 1.431 76 I CB 0.265 38.056 38.000 -0.348 0.000 1.351 76 I HN 0.705 nan 8.210 nan 0.000 0.585 77 D N 8.818 129.097 120.400 -0.201 0.000 2.295 77 D HA 0.172 4.811 4.640 -0.002 0.000 0.248 77 D C -1.687 174.427 176.300 -0.309 0.000 1.154 77 D CA -1.396 52.416 54.000 -0.314 0.000 0.857 77 D CB 2.007 42.454 40.800 -0.588 0.000 1.117 77 D HN 0.302 nan 8.370 nan 0.000 0.468 78 P HA 0.061 nan 4.420 nan 0.000 0.255 78 P C 0.630 177.634 177.300 -0.493 0.000 1.248 78 P CA 0.161 62.957 63.100 -0.506 0.000 0.807 78 P CB 0.114 31.416 31.700 -0.665 0.000 1.150 79 F N -1.157 118.733 119.950 -0.099 0.000 2.553 79 F HA 0.279 4.805 4.527 -0.001 0.000 0.282 79 F C 1.507 177.410 175.800 0.173 0.000 1.089 79 F CA -0.616 57.378 58.000 -0.010 0.000 1.411 79 F CB -0.879 38.075 39.000 -0.078 0.000 1.125 79 F HN -0.280 nan 8.300 nan 0.000 0.610 80 F N 0.599 120.665 119.950 0.195 0.000 2.563 80 F HA 0.179 4.705 4.527 -0.002 0.000 0.363 80 F C 1.589 177.437 175.800 0.080 0.000 1.123 80 F CA -0.421 57.645 58.000 0.111 0.000 1.307 80 F CB 0.715 39.762 39.000 0.079 0.000 1.115 80 F HN -0.001 nan 8.300 nan 0.000 0.592 81 A N 2.531 125.500 122.820 0.248 0.000 1.898 81 A HA -0.111 4.208 4.320 -0.002 0.000 0.216 81 A C 0.162 177.835 177.584 0.149 0.000 1.181 81 A CA 0.977 53.104 52.037 0.151 0.000 0.620 81 A CB -0.579 18.475 19.000 0.091 0.000 0.819 81 A HN 0.766 nan 8.150 nan 0.000 0.442 82 D N -0.573 119.928 120.400 0.169 0.000 2.177 82 D HA 0.397 5.037 4.640 -0.002 0.000 0.247 82 D C -0.262 176.187 176.300 0.248 0.000 1.063 82 D CA -0.178 53.949 54.000 0.211 0.000 0.867 82 D CB 1.201 42.181 40.800 0.300 0.000 1.168 82 D HN 0.022 nan 8.370 nan 0.000 0.445 83 S N 1.454 117.268 115.700 0.190 0.000 2.752 83 S HA 0.155 4.624 4.470 -0.002 0.000 0.329 83 S C -0.144 174.572 174.600 0.193 0.000 1.204 83 S CA -0.125 58.166 58.200 0.153 0.000 1.252 83 S CB -0.787 62.478 63.200 0.109 0.000 1.053 83 S HN 0.485 nan 8.310 nan 0.000 0.533 84 T N 4.323 119.003 114.554 0.211 0.000 2.863 84 T HA 0.603 4.952 4.350 -0.002 0.000 0.285 84 T C -0.792 173.972 174.700 0.108 0.000 1.009 84 T CA -0.996 61.250 62.100 0.243 0.000 0.989 84 T CB 1.241 70.362 68.868 0.420 0.000 1.004 84 T HN 0.387 nan 8.240 nan 0.000 0.455 85 L N 4.594 125.872 121.223 0.091 0.000 2.295 85 L HA 0.667 5.006 4.340 -0.002 0.000 0.285 85 L C -0.735 176.168 176.870 0.056 0.000 1.035 85 L CA -0.737 54.123 54.840 0.033 0.000 0.806 85 L CB 0.640 42.718 42.059 0.032 0.000 1.214 85 L HN 0.724 nan 8.230 nan 0.000 0.426 86 I N 5.898 126.474 120.570 0.010 0.000 2.428 86 I HA 0.410 4.579 4.170 -0.002 0.000 0.296 86 I C -0.445 175.696 176.117 0.041 0.000 0.985 86 I CA -0.317 60.989 61.300 0.011 0.000 1.260 86 I CB 1.260 39.218 38.000 -0.071 0.000 1.389 86 I HN 0.471 nan 8.210 nan 0.000 0.484 87 I N 5.084 125.695 120.570 0.068 0.000 2.534 87 I HA 0.311 4.480 4.170 -0.002 0.000 0.286 87 I C -0.256 175.914 176.117 0.089 0.000 1.094 87 I CA -0.626 60.730 61.300 0.095 0.000 1.055 87 I CB 1.976 40.062 38.000 0.142 0.000 1.225 87 I HN 0.545 nan 8.210 nan 0.000 0.435 88 R N 4.511 125.059 120.500 0.080 0.000 2.491 88 R HA 0.497 4.836 4.340 -0.002 0.000 0.283 88 R C -1.087 175.266 176.300 0.088 0.000 1.072 88 R CA 0.218 56.370 56.100 0.087 0.000 1.048 88 R CB 0.662 31.012 30.300 0.084 0.000 0.983 88 R HN 0.698 nan 8.270 nan 0.000 0.450 89 C N 2.246 121.610 119.300 0.107 0.000 2.719 89 C HA 0.531 4.990 4.460 -0.002 0.000 0.327 89 C C -0.858 174.158 174.990 0.044 0.000 1.238 89 C CA -0.804 58.250 59.018 0.060 0.000 1.727 89 C CB 1.921 29.689 27.740 0.046 0.000 2.256 89 C HN 0.769 nan 8.230 nan 0.000 0.489 90 D N 0.999 121.390 120.400 -0.013 0.000 2.252 90 D HA 0.419 5.058 4.640 -0.002 0.000 0.245 90 D C -0.792 175.467 176.300 -0.069 0.000 1.009 90 D CA -0.171 53.804 54.000 -0.041 0.000 0.870 90 D CB 1.668 42.438 40.800 -0.050 0.000 1.251 90 D HN 0.224 nan 8.370 nan 0.000 0.460 91 I N 2.810 123.329 120.570 -0.085 0.000 2.297 91 I HA 0.255 4.424 4.170 -0.002 0.000 0.291 91 I C 0.325 176.390 176.117 -0.086 0.000 1.033 91 I CA -0.248 60.986 61.300 -0.110 0.000 1.253 91 I CB 0.328 38.214 38.000 -0.190 0.000 1.396 91 I HN 0.144 nan 8.210 nan 0.000 0.476 92 L N 4.323 125.496 121.223 -0.083 0.000 2.334 92 L HA 0.459 4.798 4.340 -0.002 0.000 0.270 92 L C 0.360 177.156 176.870 -0.123 0.000 1.018 92 L CA -1.028 53.766 54.840 -0.077 0.000 0.811 92 L CB 1.508 43.532 42.059 -0.059 0.000 1.271 92 L HN 0.416 nan 8.230 nan 0.000 0.443 93 E N 3.547 123.687 120.200 -0.102 0.000 2.316 93 E HA 0.179 4.528 4.350 -0.002 0.000 0.275 93 E C -2.324 174.210 176.600 -0.110 0.000 1.029 93 E CA -1.725 54.594 56.400 -0.133 0.000 0.871 93 E CB 0.761 30.418 29.700 -0.072 0.000 1.022 93 E HN 0.133 nan 8.360 nan 0.000 0.418 94 P HA 0.022 nan 4.420 nan 0.000 0.268 94 P C 0.725 177.985 177.300 -0.066 0.000 1.204 94 P CA 0.970 64.013 63.100 -0.095 0.000 0.768 94 P CB 1.052 32.685 31.700 -0.112 0.000 0.842 95 G N 3.248 112.019 108.800 -0.048 0.000 4.754 95 G HA2 -0.412 3.547 3.960 -0.002 0.000 0.222 95 G HA3 -0.412 3.547 3.960 -0.002 0.000 0.222 95 G C 1.346 176.226 174.900 -0.032 0.000 1.377 95 G CA 1.171 46.250 45.100 -0.036 0.000 0.942 95 G HN 0.698 nan 8.290 nan 0.000 0.671 96 T N -0.402 114.131 114.554 -0.036 0.000 2.665 96 T HA 0.003 4.352 4.350 -0.002 0.000 0.268 96 T C 1.669 176.351 174.700 -0.029 0.000 1.035 96 T CA 2.351 64.433 62.100 -0.030 0.000 1.151 96 T CB -0.255 68.594 68.868 -0.031 0.000 0.862 96 T HN 1.657 nan 8.240 nan 0.000 0.438 97 L N 0.994 122.194 121.223 -0.038 0.000 4.040 97 L HA -0.140 4.199 4.340 -0.002 0.000 0.410 97 L C 1.403 178.253 176.870 -0.032 0.000 1.187 97 L CA 1.301 56.119 54.840 -0.037 0.000 0.956 97 L CB -1.698 40.343 42.059 -0.030 0.000 2.022 97 L HN 0.748 nan 8.230 nan 0.000 0.897 98 Q N -0.019 119.763 119.800 -0.031 0.000 2.247 98 Q HA 0.486 4.825 4.340 -0.002 0.000 0.211 98 Q C 0.786 176.764 176.000 -0.036 0.000 0.861 98 Q CA 1.072 56.858 55.803 -0.029 0.000 0.949 98 Q CB 1.111 29.835 28.738 -0.023 0.000 1.115 98 Q HN 0.914 nan 8.270 nan 0.000 0.507 99 G N 1.514 110.293 108.800 -0.036 0.000 3.305 99 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.649 99 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.649 99 G C -1.507 173.381 174.900 -0.020 0.000 1.255 99 G CA -0.704 44.370 45.100 -0.042 0.000 1.137 99 G HN 0.194 nan 8.290 nan 0.000 0.535 100 Y N 2.637 122.816 120.300 -0.202 0.000 2.810 100 Y HA 0.164 4.713 4.550 -0.002 0.000 0.332 100 Y C 1.483 177.231 175.900 -0.253 0.000 1.243 100 Y CA 0.465 58.410 58.100 -0.258 0.000 1.537 100 Y CB 0.792 39.021 38.460 -0.386 0.000 1.265 100 Y HN 0.642 nan 8.280 nan 0.000 0.572 101 D N 3.638 123.778 120.400 -0.433 0.000 2.190 101 D HA -0.175 4.464 4.640 -0.002 0.000 0.200 101 D C 1.653 177.544 176.300 -0.683 0.000 0.992 101 D CA 1.689 55.395 54.000 -0.491 0.000 0.854 101 D CB 0.210 40.800 40.800 -0.350 0.000 0.936 101 D HN 0.580 nan 8.370 nan 0.000 0.462 102 R N -0.174 119.544 120.500 -1.305 0.000 2.334 102 R HA 0.109 4.448 4.340 -0.002 0.000 0.212 102 R C -0.179 175.771 176.300 -0.584 0.000 0.897 102 R CA -0.116 55.439 56.100 -0.909 0.000 1.056 102 R CB 0.369 30.110 30.300 -0.931 0.000 1.046 102 R HN -0.013 nan 8.270 nan 0.000 0.513 103 D N 1.075 121.120 120.400 -0.592 0.000 2.342 103 D HA 0.026 4.665 4.640 -0.002 0.000 0.260 103 D C -1.727 174.465 176.300 -0.180 0.000 1.278 103 D CA -2.179 51.675 54.000 -0.245 0.000 0.910 103 D CB 1.284 41.973 40.800 -0.185 0.000 1.079 103 D HN -0.100 nan 8.370 nan 0.000 0.496 104 P HA -0.162 nan 4.420 nan 0.000 0.217 104 P C 1.308 178.421 177.300 -0.313 0.000 1.148 104 P CA 1.005 64.052 63.100 -0.088 0.000 0.828 104 P CB 0.178 31.949 31.700 0.119 0.000 0.783 105 R N -0.762 119.438 120.500 -0.501 0.000 2.090 105 R HA -0.035 4.304 4.340 -0.002 0.000 0.228 105 R C 2.218 178.324 176.300 -0.325 0.000 1.110 105 R CA 1.457 57.140 56.100 -0.694 0.000 0.973 105 R CB -0.474 29.452 30.300 -0.624 0.000 0.869 105 R HN 0.086 nan 8.270 nan 0.000 0.440 106 S N 0.732 116.286 115.700 -0.243 0.000 2.356 106 S HA -0.082 4.387 4.470 -0.002 0.000 0.223 106 S C 1.846 176.325 174.600 -0.202 0.000 1.032 106 S CA 1.178 59.269 58.200 -0.183 0.000 1.005 106 S CB -0.125 62.975 63.200 -0.167 0.000 0.867 106 S HN 0.285 nan 8.310 nan 0.000 0.449 107 I N 1.633 122.037 120.570 -0.278 0.000 2.264 107 I HA -0.249 3.920 4.170 -0.002 0.000 0.248 107 I C 2.637 178.604 176.117 -0.249 0.000 1.111 107 I CA 1.194 62.268 61.300 -0.376 0.000 1.382 107 I CB -0.526 37.116 38.000 -0.596 0.000 1.060 107 I HN 0.267 nan 8.210 nan 0.000 0.418 108 A N 0.851 123.583 122.820 -0.146 0.000 1.898 108 A HA -0.193 4.126 4.320 -0.002 0.000 0.216 108 A C 2.329 179.919 177.584 0.009 0.000 1.181 108 A CA 1.495 53.527 52.037 -0.007 0.000 0.620 108 A CB -0.364 18.706 19.000 0.116 0.000 0.819 108 A HN 0.317 nan 8.150 nan 0.000 0.442 109 K N -0.556 119.826 120.400 -0.030 0.000 2.057 109 K HA -0.083 4.236 4.320 -0.002 0.000 0.206 109 K C 2.317 178.921 176.600 0.007 0.000 1.050 109 K CA 1.278 57.565 56.287 0.000 0.000 0.935 109 K CB -0.183 32.303 32.500 -0.023 0.000 0.715 109 K HN 0.370 nan 8.250 nan 0.000 0.439 110 R N 0.484 120.961 120.500 -0.038 0.000 2.096 110 R HA -0.162 4.177 4.340 -0.002 0.000 0.240 110 R C 2.413 178.734 176.300 0.035 0.000 1.139 110 R CA 1.574 57.659 56.100 -0.024 0.000 0.952 110 R CB -0.507 29.733 30.300 -0.100 0.000 0.854 110 R HN 0.206 nan 8.270 nan 0.000 0.436 111 A N 1.217 124.045 122.820 0.013 0.000 1.940 111 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 111 A C 1.916 179.604 177.584 0.172 0.000 1.176 111 A CA 1.394 53.476 52.037 0.076 0.000 0.631 111 A CB -0.322 18.726 19.000 0.080 0.000 0.814 111 A HN 0.321 nan 8.150 nan 0.000 0.446 112 E N -0.247 120.038 120.200 0.142 0.000 2.150 112 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 112 E C 1.267 177.957 176.600 0.150 0.000 0.985 112 E CA 1.077 57.571 56.400 0.158 0.000 0.814 112 E CB -0.191 29.586 29.700 0.128 0.000 0.752 112 E HN 0.571 nan 8.360 nan 0.000 0.466 113 D N 0.398 120.876 120.400 0.131 0.000 2.084 113 D HA -0.174 4.466 4.640 -0.002 0.000 0.196 113 D C 1.781 178.171 176.300 0.151 0.000 0.985 113 D CA 0.913 54.981 54.000 0.114 0.000 0.826 113 D CB -0.527 40.325 40.800 0.087 0.000 0.978 113 D HN 0.194 nan 8.370 nan 0.000 0.456 114 Y N 1.540 121.869 120.300 0.050 0.000 2.384 114 Y HA -0.166 4.383 4.550 -0.001 0.000 0.289 114 Y C 2.072 178.018 175.900 0.076 0.000 1.152 114 Y CA 0.926 59.060 58.100 0.057 0.000 1.258 114 Y CB -0.152 38.343 38.460 0.059 0.000 0.979 114 Y HN -0.040 nan 8.280 nan 0.000 0.549 115 L N 0.041 121.428 121.223 0.274 0.000 2.044 115 L HA -0.183 4.156 4.340 -0.002 0.000 0.205 115 L C 2.324 179.244 176.870 0.083 0.000 1.075 115 L CA 1.752 56.716 54.840 0.207 0.000 0.747 115 L CB -0.476 41.720 42.059 0.229 0.000 0.903 115 L HN 0.237 nan 8.230 nan 0.000 0.435 116 R N -0.559 119.986 120.500 0.074 0.000 2.115 116 R HA -0.098 4.241 4.340 -0.002 0.000 0.230 116 R C 2.264 178.562 176.300 -0.004 0.000 1.111 116 R CA 1.137 57.261 56.100 0.040 0.000 0.976 116 R CB -0.218 30.110 30.300 0.047 0.000 0.870 116 R HN 0.464 nan 8.270 nan 0.000 0.445 117 A N 0.703 123.501 122.820 -0.036 0.000 1.877 117 A HA -0.163 4.157 4.320 -0.002 0.000 0.216 117 A C 2.136 179.632 177.584 -0.147 0.000 1.186 117 A CA 2.017 54.000 52.037 -0.090 0.000 0.620 117 A CB -0.893 18.040 19.000 -0.112 0.000 0.822 117 A HN 0.472 nan 8.150 nan 0.000 0.443 118 T N -3.415 110.997 114.554 -0.236 0.000 3.163 118 T HA 0.310 4.659 4.350 -0.002 0.000 0.260 118 T C 1.512 176.166 174.700 -0.077 0.000 1.156 118 T CA 1.126 63.103 62.100 -0.206 0.000 1.072 118 T CB -0.567 68.153 68.868 -0.247 0.000 0.937 118 T HN 1.710 nan 8.240 nan 0.000 0.528 119 G N 1.526 110.300 108.800 -0.043 0.000 2.216 119 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.269 119 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.269 119 G C 0.880 175.794 174.900 0.023 0.000 0.981 119 G CA 0.630 45.727 45.100 -0.004 0.000 0.658 119 G HN 0.622 nan 8.290 nan 0.000 0.539 120 I N 0.257 120.848 120.570 0.035 0.000 2.208 120 I HA 0.143 4.312 4.170 -0.002 0.000 0.245 120 I C 1.633 177.807 176.117 0.096 0.000 1.097 120 I CA 1.630 62.976 61.300 0.077 0.000 1.363 120 I CB -0.364 37.705 38.000 0.114 0.000 1.051 120 I HN 0.654 nan 8.210 nan 0.000 0.413 121 A N 0.430 123.306 122.820 0.094 0.000 2.599 121 A HA 0.401 4.720 4.320 -0.002 0.000 0.290 121 A C -0.716 176.914 177.584 0.077 0.000 1.101 121 A CA -0.268 51.823 52.037 0.090 0.000 0.674 121 A CB 0.808 19.877 19.000 0.114 0.000 1.277 121 A HN 0.192 nan 8.150 nan 0.000 0.419 122 D N -0.978 119.461 120.400 0.064 0.000 2.407 122 D HA 0.262 4.902 4.640 -0.002 0.000 0.208 122 D C 0.332 176.674 176.300 0.070 0.000 1.083 122 D CA 1.041 55.077 54.000 0.061 0.000 0.844 122 D CB 0.381 41.209 40.800 0.047 0.000 0.967 122 D HN 0.765 nan 8.370 nan 0.000 0.506 123 T N -2.140 112.457 114.554 0.072 0.000 3.012 123 T HA 0.557 4.906 4.350 -0.002 0.000 0.330 123 T C -0.801 173.941 174.700 0.071 0.000 1.321 123 T CA -0.965 61.184 62.100 0.083 0.000 1.067 123 T CB 1.712 70.626 68.868 0.076 0.000 1.235 123 T HN -0.087 nan 8.240 nan 0.000 0.479 124 V N 2.568 122.554 119.914 0.119 0.000 2.532 124 V HA 0.671 4.790 4.120 -0.002 0.000 0.295 124 V C -0.732 175.437 176.094 0.125 0.000 1.041 124 V CA -0.952 61.416 62.300 0.113 0.000 0.926 124 V CB 1.343 33.342 31.823 0.294 0.000 0.992 124 V HN 0.772 nan 8.190 nan 0.000 0.457 125 L N 4.561 125.748 121.223 -0.059 0.000 2.333 125 L HA 0.632 4.971 4.340 -0.002 0.000 0.280 125 L C -0.786 175.987 176.870 -0.162 0.000 1.004 125 L CA -0.260 54.567 54.840 -0.023 0.000 0.820 125 L CB 1.127 43.069 42.059 -0.195 0.000 1.247 125 L HN 0.482 nan 8.230 nan 0.000 0.416 126 F N 1.144 121.058 119.950 -0.060 0.000 2.507 126 F HA 0.717 5.243 4.527 -0.002 0.000 0.325 126 F C 0.676 176.447 175.800 -0.050 0.000 1.116 126 F CA -0.681 57.206 58.000 -0.188 0.000 0.930 126 F CB 2.488 41.194 39.000 -0.490 0.000 1.146 126 F HN 0.451 nan 8.300 nan 0.000 0.447 127 G N 4.266 113.108 108.800 0.069 0.000 3.171 127 G HA2 0.589 4.548 3.960 -0.002 0.000 0.305 127 G HA3 0.589 4.548 3.960 -0.002 0.000 0.305 127 G C -3.369 171.509 174.900 -0.036 0.000 1.584 127 G CA -1.481 43.663 45.100 0.074 0.000 1.070 127 G HN 0.220 nan 8.290 nan 0.000 0.535 128 P HA 0.420 nan 4.420 nan 0.000 0.290 128 P C -0.590 176.643 177.300 -0.112 0.000 1.275 128 P CA -0.551 62.530 63.100 -0.032 0.000 0.841 128 P CB 1.949 33.691 31.700 0.070 0.000 1.042 129 E N 2.788 122.912 120.200 -0.126 0.000 2.546 129 E HA 0.263 4.612 4.350 -0.002 0.000 0.227 129 E C -2.293 174.209 176.600 -0.163 0.000 1.009 129 E CA -1.892 54.411 56.400 -0.161 0.000 0.813 129 E CB 0.537 30.119 29.700 -0.195 0.000 1.269 129 E HN 0.342 nan 8.360 nan 0.000 0.432 130 P HA 0.130 nan 4.420 nan 0.000 0.288 130 P C -0.576 176.834 177.300 0.183 0.000 1.363 130 P CA -0.231 62.849 63.100 -0.034 0.000 0.837 130 P CB 0.783 32.344 31.700 -0.232 0.000 0.981 131 E N 2.892 123.157 120.200 0.109 0.000 2.314 131 E HA 0.620 4.969 4.350 -0.002 0.000 0.262 131 E C -0.222 176.461 176.600 0.138 0.000 1.093 131 E CA -0.400 55.987 56.400 -0.022 0.000 0.908 131 E CB 0.572 30.169 29.700 -0.173 0.000 1.091 131 E HN 0.449 nan 8.360 nan 0.000 0.425 132 F N -1.449 118.348 119.950 -0.255 0.000 2.817 132 F HA 0.591 5.117 4.527 -0.002 0.000 0.317 132 F C -1.662 173.829 175.800 -0.516 0.000 1.168 132 F CA -1.274 56.480 58.000 -0.409 0.000 0.911 132 F CB 0.863 39.344 39.000 -0.864 0.000 1.337 132 F HN 0.238 nan 8.300 nan 0.000 0.464 133 F N 1.228 121.084 119.950 -0.157 0.000 2.561 133 F HA 0.760 5.286 4.527 -0.001 0.000 0.321 133 F C -0.740 174.733 175.800 -0.545 0.000 1.065 133 F CA -0.959 56.793 58.000 -0.412 0.000 0.934 133 F CB 2.249 40.879 39.000 -0.616 0.000 1.215 133 F HN 0.355 nan 8.300 nan 0.000 0.471 134 L N 3.411 124.416 121.223 -0.364 0.000 2.372 134 L HA 0.481 4.820 4.340 -0.002 0.000 0.273 134 L C -1.122 175.604 176.870 -0.241 0.000 0.989 134 L CA -0.285 54.382 54.840 -0.288 0.000 0.841 134 L CB 0.958 42.962 42.059 -0.091 0.000 1.225 134 L HN 0.533 nan 8.230 nan 0.000 0.414 135 F N 1.000 121.039 119.950 0.148 0.000 2.525 135 F HA 0.423 4.949 4.527 -0.001 0.000 0.346 135 F C 0.900 176.765 175.800 0.110 0.000 1.072 135 F CA -0.785 57.300 58.000 0.141 0.000 1.033 135 F CB 1.455 40.544 39.000 0.147 0.000 1.324 135 F HN 0.361 nan 8.300 nan 0.000 0.491 136 D N -0.805 119.799 120.400 0.341 0.000 2.470 136 D HA 0.065 4.704 4.640 -0.002 0.000 0.238 136 D C -0.727 175.679 176.300 0.176 0.000 1.054 136 D CA 0.839 54.961 54.000 0.204 0.000 0.896 136 D CB 0.509 41.416 40.800 0.178 0.000 1.118 136 D HN 0.529 nan 8.370 nan 0.000 0.497 137 D N -0.300 120.219 120.400 0.198 0.000 2.977 137 D HA 0.386 5.025 4.640 -0.002 0.000 0.220 137 D C -1.796 174.568 176.300 0.108 0.000 1.267 137 D CA -0.651 53.427 54.000 0.130 0.000 0.884 137 D CB 1.932 42.786 40.800 0.090 0.000 1.667 137 D HN -0.207 nan 8.370 nan 0.000 0.536 138 I N 2.852 123.480 120.570 0.097 0.000 2.512 138 I HA 0.533 4.702 4.170 -0.002 0.000 0.287 138 I C -1.540 174.598 176.117 0.036 0.000 1.069 138 I CA -0.253 61.100 61.300 0.089 0.000 1.056 138 I CB 1.234 39.356 38.000 0.204 0.000 1.229 138 I HN 0.488 nan 8.210 nan 0.000 0.429 139 R N 6.977 127.489 120.500 0.020 0.000 2.744 139 R HA 0.858 5.197 4.340 -0.002 0.000 0.279 139 R C -1.599 174.681 176.300 -0.034 0.000 0.977 139 R CA -0.693 55.347 56.100 -0.101 0.000 0.906 139 R CB 2.263 32.554 30.300 -0.015 0.000 1.197 139 R HN 0.574 nan 8.270 nan 0.000 0.463 140 F N -1.839 118.008 119.950 -0.171 0.000 2.807 140 F HA 0.813 5.339 4.527 -0.002 0.000 0.316 140 F C -0.843 174.639 175.800 -0.529 0.000 1.162 140 F CA -0.976 56.719 58.000 -0.508 0.000 0.910 140 F CB 1.385 40.211 39.000 -0.289 0.000 1.314 140 F HN 0.731 nan 8.300 nan 0.000 0.454 141 G N -0.185 108.397 108.800 -0.363 0.000 2.355 141 G HA2 0.763 4.723 3.960 -0.002 0.000 0.296 141 G HA3 0.763 4.723 3.960 -0.002 0.000 0.296 141 G C -2.519 172.358 174.900 -0.038 0.000 1.507 141 G CA -0.274 44.774 45.100 -0.087 0.000 0.823 141 G HN 1.801 nan 8.290 nan 0.000 0.569 142 A N -0.271 122.574 122.820 0.041 0.000 2.427 142 A HA 0.988 5.307 4.320 -0.002 0.000 0.298 142 A C -0.151 177.462 177.584 0.049 0.000 1.036 142 A CA 0.289 52.352 52.037 0.044 0.000 0.701 142 A CB 1.690 20.709 19.000 0.031 0.000 1.250 142 A HN 2.301 nan 8.150 nan 0.000 0.412 143 S N 1.653 117.382 115.700 0.048 0.000 2.720 143 S HA 0.551 5.020 4.470 -0.002 0.000 0.287 143 S C 0.909 175.531 174.600 0.037 0.000 1.168 143 S CA 0.018 58.241 58.200 0.038 0.000 0.832 143 S CB 0.811 64.032 63.200 0.034 0.000 1.166 143 S HN 1.412 nan 8.310 nan 0.000 0.493 144 I N 1.781 122.370 120.570 0.033 0.000 2.286 144 I HA -0.113 4.056 4.170 -0.002 0.000 0.248 144 I C 1.987 178.127 176.117 0.038 0.000 1.115 144 I CA 2.246 63.569 61.300 0.038 0.000 1.392 144 I CB -0.301 37.718 38.000 0.032 0.000 1.065 144 I HN 0.819 nan 8.210 nan 0.000 0.418 145 S N -0.211 115.501 115.700 0.020 0.000 2.561 145 S HA 0.376 4.845 4.470 -0.002 0.000 0.225 145 S C 0.760 175.342 174.600 -0.029 0.000 0.977 145 S CA 0.154 58.355 58.200 0.002 0.000 0.926 145 S CB 0.054 63.248 63.200 -0.010 0.000 0.769 145 S HN 0.708 nan 8.310 nan 0.000 0.533 146 G N 0.075 108.868 108.800 -0.012 0.000 2.323 146 G HA2 0.471 4.430 3.960 -0.002 0.000 0.291 146 G HA3 0.471 4.430 3.960 -0.002 0.000 0.291 146 G C -1.361 173.552 174.900 0.020 0.000 1.278 146 G CA -0.241 44.834 45.100 -0.042 0.000 0.860 146 G HN 1.078 nan 8.290 nan 0.000 0.504 147 S N -0.800 114.917 115.700 0.029 0.000 2.587 147 S HA 0.885 5.354 4.470 -0.002 0.000 0.269 147 S C -1.039 173.634 174.600 0.120 0.000 1.154 147 S CA -0.009 58.234 58.200 0.071 0.000 0.824 147 S CB 2.271 65.476 63.200 0.008 0.000 1.118 147 S HN 2.404 nan 8.310 nan 0.000 0.462 148 H N -1.489 117.562 119.070 -0.032 0.000 2.904 148 H HA 0.795 5.350 4.556 -0.002 0.000 0.290 148 H C -2.129 173.208 175.328 0.015 0.000 1.437 148 H CA -0.703 55.319 56.048 -0.044 0.000 1.147 148 H CB 0.839 30.567 29.762 -0.058 0.000 1.824 148 H HN 1.254 nan 8.280 nan 0.000 0.505 149 V N 0.164 120.070 119.914 -0.013 0.000 2.969 149 V HA 0.771 4.890 4.120 -0.002 0.000 0.304 149 V C -1.516 174.586 176.094 0.014 0.000 1.192 149 V CA 0.195 62.487 62.300 -0.014 0.000 0.962 149 V CB 1.452 33.237 31.823 -0.063 0.000 1.045 149 V HN 1.407 nan 8.190 nan 0.000 0.428 150 A N 7.298 130.127 122.820 0.015 0.000 2.402 150 A HA 0.870 5.189 4.320 -0.002 0.000 0.291 150 A C -1.150 176.363 177.584 -0.118 0.000 1.051 150 A CA -0.476 51.522 52.037 -0.064 0.000 0.716 150 A CB 1.122 20.116 19.000 -0.010 0.000 1.223 150 A HN 0.861 nan 8.150 nan 0.000 0.425 151 I N 1.426 121.848 120.570 -0.247 0.000 2.562 151 I HA 0.594 4.763 4.170 -0.002 0.000 0.301 151 I C -0.849 175.208 176.117 -0.101 0.000 1.003 151 I CA -0.584 60.526 61.300 -0.315 0.000 1.127 151 I CB 2.157 39.813 38.000 -0.573 0.000 1.304 151 I HN 0.557 nan 8.210 nan 0.000 0.446 152 D N 3.080 123.517 120.400 0.062 0.000 2.937 152 D HA 0.393 5.032 4.640 -0.002 0.000 0.215 152 D C -1.883 174.625 176.300 0.347 0.000 1.274 152 D CA -0.249 53.973 54.000 0.371 0.000 0.869 152 D CB 2.495 43.462 40.800 0.278 0.000 1.675 152 D HN 0.526 nan 8.370 nan 0.000 0.538 153 D N 1.717 122.331 120.400 0.356 0.000 2.596 153 D HA 0.260 4.899 4.640 -0.002 0.000 0.234 153 D C 0.689 177.044 176.300 0.092 0.000 1.181 153 D CA -0.648 53.503 54.000 0.252 0.000 0.856 153 D CB 1.858 42.858 40.800 0.333 0.000 1.498 153 D HN 0.235 nan 8.370 nan 0.000 0.446 154 I N 1.395 122.023 120.570 0.097 0.000 2.454 154 I HA -0.084 4.085 4.170 -0.002 0.000 0.254 154 I C 1.370 177.447 176.117 -0.066 0.000 1.156 154 I CA 1.685 63.010 61.300 0.042 0.000 1.433 154 I CB 0.036 38.054 38.000 0.029 0.000 1.082 154 I HN 0.476 nan 8.210 nan 0.000 0.432 155 E N 0.437 120.599 120.200 -0.062 0.000 2.371 155 E HA 0.084 4.433 4.350 -0.002 0.000 0.194 155 E C 1.203 177.641 176.600 -0.269 0.000 1.012 155 E CA 0.353 56.691 56.400 -0.103 0.000 0.860 155 E CB -0.239 29.455 29.700 -0.010 0.000 0.811 155 E HN 0.576 nan 8.360 nan 0.000 0.502 156 G N 1.058 109.537 108.800 -0.535 0.000 2.202 156 G HA2 0.046 4.005 3.960 -0.002 0.000 0.251 156 G HA3 0.046 4.005 3.960 -0.002 0.000 0.251 156 G C 1.002 175.282 174.900 -1.034 0.000 1.219 156 G CA 0.405 44.696 45.100 -1.350 0.000 0.943 156 G HN 0.190 nan 8.290 nan 0.000 0.465 157 A N 3.294 125.770 122.820 -0.573 0.000 1.986 157 A HA -0.164 4.155 4.320 -0.002 0.000 0.220 157 A C 1.993 179.524 177.584 -0.088 0.000 1.171 157 A CA 1.952 53.873 52.037 -0.195 0.000 0.640 157 A CB -0.664 18.338 19.000 0.004 0.000 0.811 157 A HN 1.167 nan 8.150 nan 0.000 0.451 158 W N 0.011 121.348 121.300 0.062 0.000 2.421 158 W HA -0.056 4.603 4.660 -0.001 0.000 0.270 158 W C 0.950 177.506 176.519 0.061 0.000 1.233 158 W CA 0.783 58.159 57.345 0.052 0.000 1.226 158 W CB -0.746 28.738 29.460 0.040 0.000 1.121 158 W HN 0.183 nan 8.180 nan 0.000 0.579 159 N N 1.097 119.711 118.700 -0.142 0.000 2.521 159 N HA -0.101 4.638 4.740 -0.002 0.000 0.188 159 N C 1.708 177.259 175.510 0.068 0.000 1.146 159 N CA 1.297 54.361 53.050 0.024 0.000 0.893 159 N CB -0.381 38.102 38.487 -0.005 0.000 0.975 159 N HN 0.453 nan 8.380 nan 0.000 0.451 160 S N -0.429 115.285 115.700 0.024 0.000 2.419 160 S HA -0.135 4.334 4.470 -0.002 0.000 0.233 160 S C 1.965 176.594 174.600 0.049 0.000 1.016 160 S CA 1.354 59.565 58.200 0.018 0.000 0.974 160 S CB -0.295 62.913 63.200 0.014 0.000 0.786 160 S HN 0.380 nan 8.310 nan 0.000 0.492 161 S N 0.189 115.937 115.700 0.079 0.000 2.492 161 S HA 0.144 4.614 4.470 -0.002 0.000 0.218 161 S C 0.743 175.394 174.600 0.085 0.000 1.016 161 S CA -0.129 58.116 58.200 0.075 0.000 0.916 161 S CB -0.822 62.424 63.200 0.076 0.000 0.791 161 S HN 0.370 nan 8.310 nan 0.000 0.513 162 T N 3.803 118.426 114.554 0.115 0.000 2.934 162 T HA 0.141 4.490 4.350 -0.002 0.000 0.306 162 T C -0.077 174.679 174.700 0.094 0.000 1.042 162 T CA 0.328 62.474 62.100 0.078 0.000 1.145 162 T CB 0.328 69.241 68.868 0.074 0.000 0.982 162 T HN 0.312 nan 8.240 nan 0.000 0.544 163 K N 2.657 123.049 120.400 -0.014 0.000 2.205 163 K HA 0.342 4.661 4.320 -0.002 0.000 0.279 163 K C -0.862 175.697 176.600 -0.070 0.000 1.027 163 K CA -0.264 56.036 56.287 0.022 0.000 0.932 163 K CB 0.808 33.307 32.500 -0.003 0.000 1.032 163 K HN 0.560 nan 8.250 nan 0.000 0.466 164 Y N 0.640 120.940 120.300 0.000 0.000 2.562 164 Y HA 0.043 4.592 4.550 -0.001 0.000 0.343 164 Y C 1.518 177.418 175.900 -0.001 0.000 1.025 164 Y CA -0.642 57.459 58.100 0.001 0.000 1.082 164 Y CB 1.524 39.982 38.460 -0.003 0.000 1.264 164 Y HN 0.618 nan 8.280 nan 0.000 0.478 165 E N 1.745 122.037 120.200 0.153 0.000 2.048 165 E HA -0.173 4.176 4.350 -0.002 0.000 0.202 165 E C 1.449 178.098 176.600 0.081 0.000 1.021 165 E CA 1.754 58.206 56.400 0.086 0.000 0.825 165 E CB -0.384 29.361 29.700 0.074 0.000 0.756 165 E HN 0.913 nan 8.360 nan 0.000 0.454 166 G N -0.583 108.274 108.800 0.094 0.000 3.609 166 G HA2 0.425 4.384 3.960 -0.002 0.000 0.280 166 G HA3 0.425 4.384 3.960 -0.002 0.000 0.280 166 G C 0.158 175.087 174.900 0.047 0.000 1.155 166 G CA 0.382 45.515 45.100 0.054 0.000 0.876 166 G HN 0.492 nan 8.290 nan 0.000 0.535 167 G N 0.171 109.019 108.800 0.080 0.000 2.719 167 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.686 167 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.686 167 G C -0.643 174.275 174.900 0.030 0.000 1.201 167 G CA -0.691 44.444 45.100 0.057 0.000 0.768 167 G HN 0.498 nan 8.290 nan 0.000 0.629 168 N N 0.789 119.506 118.700 0.029 0.000 2.408 168 N HA 0.275 5.014 4.740 -0.002 0.000 0.257 168 N C 1.177 176.599 175.510 -0.147 0.000 1.064 168 N CA -0.555 52.448 53.050 -0.078 0.000 0.952 168 N CB 0.903 39.431 38.487 0.068 0.000 1.093 168 N HN 0.438 nan 8.380 nan 0.000 0.490 169 K N 2.409 122.670 120.400 -0.231 0.000 2.444 169 K HA 0.131 4.450 4.320 -0.002 0.000 0.193 169 K C 1.077 177.497 176.600 -0.300 0.000 1.024 169 K CA 0.258 56.425 56.287 -0.199 0.000 1.077 169 K CB -0.506 31.906 32.500 -0.147 0.000 0.833 169 K HN 0.795 nan 8.250 nan 0.000 0.517 170 G N 2.374 111.005 108.800 -0.281 0.000 2.291 170 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.287 170 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.287 170 G C -0.117 174.586 174.900 -0.329 0.000 0.998 170 G CA 0.616 45.547 45.100 -0.282 0.000 0.728 170 G HN 0.459 nan 8.290 nan 0.000 0.519 171 H N 0.514 119.538 119.070 -0.077 0.000 2.914 171 H HA 0.402 4.957 4.556 -0.002 0.000 0.264 171 H C 0.993 176.279 175.328 -0.071 0.000 1.433 171 H CA 0.023 56.034 56.048 -0.062 0.000 1.342 171 H CB 0.197 29.929 29.762 -0.050 0.000 1.582 171 H HN 0.427 nan 8.280 nan 0.000 0.525 172 R N 2.362 122.872 120.500 0.015 0.000 2.778 172 R HA 0.392 4.731 4.340 -0.002 0.000 0.277 172 R C -2.554 173.728 176.300 -0.031 0.000 0.977 172 R CA -1.843 54.237 56.100 -0.034 0.000 0.950 172 R CB 1.533 31.778 30.300 -0.091 0.000 1.165 172 R HN 0.296 nan 8.270 nan 0.000 0.474 173 P HA 0.278 nan 4.420 nan 0.000 0.274 173 P C -0.501 176.778 177.300 -0.036 0.000 1.246 173 P CA -0.281 62.784 63.100 -0.059 0.000 0.795 173 P CB 1.005 32.672 31.700 -0.055 0.000 1.006 174 G N -1.006 107.742 108.800 -0.087 0.000 2.815 174 G HA2 0.320 4.279 3.960 -0.002 0.000 0.305 174 G HA3 0.320 4.279 3.960 -0.002 0.000 0.305 174 G C -1.054 173.842 174.900 -0.005 0.000 1.277 174 G CA -0.584 44.497 45.100 -0.032 0.000 0.795 174 G HN 0.379 nan 8.290 nan 0.000 0.528 175 V N 2.022 121.958 119.914 0.037 0.000 2.621 175 V HA 0.049 4.168 4.120 -0.002 0.000 0.300 175 V C 0.940 177.061 176.094 0.045 0.000 1.031 175 V CA 1.903 64.244 62.300 0.068 0.000 1.210 175 V CB -0.025 31.841 31.823 0.073 0.000 0.864 175 V HN 0.872 nan 8.190 nan 0.000 0.477 176 K N 3.200 123.649 120.400 0.080 0.000 3.467 176 K HA -0.201 4.118 4.320 -0.002 0.000 0.309 176 K C 1.230 177.829 176.600 -0.002 0.000 1.350 176 K CA 0.656 56.987 56.287 0.074 0.000 0.934 176 K CB -2.078 30.448 32.500 0.044 0.000 1.312 176 K HN 1.359 nan 8.250 nan 0.000 0.461 177 G N 1.312 110.054 108.800 -0.096 0.000 2.414 177 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.340 177 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.340 177 G C 0.808 175.354 174.900 -0.590 0.000 0.922 177 G CA 1.489 46.308 45.100 -0.469 0.000 0.725 177 G HN 1.218 nan 8.290 nan 0.000 0.516 178 G N -1.172 107.478 108.800 -0.249 0.000 2.318 178 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.218 178 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.218 178 G C 0.111 174.846 174.900 -0.275 0.000 0.329 178 G CA 0.482 45.474 45.100 -0.179 0.000 1.034 178 G HN 0.667 nan 8.290 nan 0.000 0.438 179 Y N 0.576 120.795 120.300 -0.135 0.000 2.316 179 Y HA 0.489 5.038 4.550 -0.002 0.000 0.324 179 Y C 1.625 177.472 175.900 -0.089 0.000 1.267 179 Y CA -0.121 57.906 58.100 -0.122 0.000 1.311 179 Y CB 0.645 38.939 38.460 -0.276 0.000 1.267 179 Y HN 0.592 nan 8.280 nan 0.000 0.516 180 F N -1.152 118.995 119.950 0.328 0.000 3.043 180 F HA -0.198 4.328 4.527 -0.001 0.000 0.290 180 F C -2.414 173.439 175.800 0.088 0.000 0.844 180 F CA -1.028 57.076 58.000 0.173 0.000 1.184 180 F CB -1.695 37.333 39.000 0.047 0.000 1.246 180 F HN 0.278 nan 8.300 nan 0.000 0.536 181 P HA 0.143 nan 4.420 nan 0.000 0.269 181 P C -0.012 177.359 177.300 0.119 0.000 1.209 181 P CA 0.086 63.194 63.100 0.014 0.000 0.776 181 P CB 0.867 32.509 31.700 -0.096 0.000 0.876 182 V N 1.558 121.517 119.914 0.076 0.000 2.775 182 V HA 0.306 4.425 4.120 -0.002 0.000 0.299 182 V C -2.250 173.865 176.094 0.035 0.000 1.062 182 V CA -2.210 60.135 62.300 0.075 0.000 1.063 182 V CB -0.520 31.325 31.823 0.036 0.000 0.994 182 V HN 0.424 nan 8.190 nan 0.000 0.483 183 P HA 0.118 nan 4.420 nan 0.000 0.269 183 P C -1.867 175.408 177.300 -0.042 0.000 1.211 183 P CA -0.729 62.374 63.100 0.005 0.000 0.781 183 P CB -0.072 31.636 31.700 0.012 0.000 0.877 184 P HA -0.020 nan 4.420 nan 0.000 0.245 184 P C 0.916 178.218 177.300 0.002 0.000 1.212 184 P CA 0.504 63.590 63.100 -0.023 0.000 0.774 184 P CB 0.024 31.725 31.700 0.001 0.000 0.999 185 V N 0.686 120.586 119.914 -0.023 0.000 2.407 185 V HA -0.162 3.957 4.120 -0.002 0.000 0.248 185 V C 1.247 177.348 176.094 0.011 0.000 1.055 185 V CA 1.914 64.217 62.300 0.005 0.000 1.049 185 V CB -1.223 30.583 31.823 -0.027 0.000 0.662 185 V HN 0.209 nan 8.190 nan 0.000 0.455 186 D N 0.162 120.579 120.400 0.028 0.000 2.441 186 D HA 0.089 4.728 4.640 -0.002 0.000 0.221 186 D C 1.253 177.555 176.300 0.003 0.000 1.156 186 D CA 0.450 54.481 54.000 0.051 0.000 0.896 186 D CB 0.844 41.724 40.800 0.133 0.000 1.028 186 D HN 0.300 nan 8.370 nan 0.000 0.509 187 S N 2.261 117.959 115.700 -0.004 0.000 2.727 187 S HA 0.085 4.554 4.470 -0.002 0.000 0.226 187 S C 1.078 175.656 174.600 -0.037 0.000 0.963 187 S CA 0.124 58.317 58.200 -0.012 0.000 0.950 187 S CB -0.006 63.192 63.200 -0.003 0.000 0.779 187 S HN 0.397 nan 8.310 nan 0.000 0.532 188 A N -0.052 122.712 122.820 -0.094 0.000 2.616 188 A HA 0.413 4.732 4.320 -0.002 0.000 0.294 188 A C 1.680 179.125 177.584 -0.232 0.000 1.091 188 A CA -0.476 51.467 52.037 -0.158 0.000 0.971 188 A CB 0.071 18.953 19.000 -0.196 0.000 1.222 188 A HN 0.306 nan 8.150 nan 0.000 0.521 189 Q N 0.822 120.530 119.800 -0.154 0.000 1.967 189 Q HA -0.188 4.151 4.340 -0.002 0.000 0.202 189 Q C 0.893 176.829 176.000 -0.107 0.000 0.985 189 Q CA 2.017 57.755 55.803 -0.108 0.000 0.839 189 Q CB -0.178 28.567 28.738 0.012 0.000 0.906 189 Q HN 0.646 nan 8.270 nan 0.000 0.423 190 D N 0.304 120.687 120.400 -0.029 0.000 2.158 190 D HA -0.156 4.483 4.640 -0.002 0.000 0.197 190 D C 2.008 178.280 176.300 -0.047 0.000 0.995 190 D CA 0.968 54.984 54.000 0.027 0.000 0.846 190 D CB -0.259 40.611 40.800 0.115 0.000 0.941 190 D HN 0.331 nan 8.370 nan 0.000 0.456 191 I N 0.381 120.835 120.570 -0.194 0.000 2.133 191 I HA -0.216 3.953 4.170 -0.002 0.000 0.238 191 I C 2.539 178.376 176.117 -0.468 0.000 1.074 191 I CA 0.935 61.904 61.300 -0.552 0.000 1.342 191 I CB -0.408 37.285 38.000 -0.511 0.000 1.053 191 I HN -0.114 nan 8.210 nan 0.000 0.404 192 R N 0.945 121.178 120.500 -0.445 0.000 2.096 192 R HA -0.141 4.198 4.340 -0.002 0.000 0.240 192 R C 2.567 178.585 176.300 -0.469 0.000 1.139 192 R CA 1.858 57.634 56.100 -0.540 0.000 0.952 192 R CB -0.570 29.186 30.300 -0.906 0.000 0.854 192 R HN 0.294 nan 8.270 nan 0.000 0.436 193 S N 0.625 116.099 115.700 -0.377 0.000 2.402 193 S HA -0.155 4.314 4.470 -0.002 0.000 0.233 193 S C 1.722 176.292 174.600 -0.051 0.000 1.030 193 S CA 1.124 59.285 58.200 -0.064 0.000 1.003 193 S CB -0.128 63.114 63.200 0.071 0.000 0.813 193 S HN 0.289 nan 8.310 nan 0.000 0.477 194 E N 1.186 121.327 120.200 -0.099 0.000 2.028 194 E HA -0.056 4.293 4.350 -0.002 0.000 0.191 194 E C 2.115 178.666 176.600 -0.082 0.000 0.988 194 E CA 0.948 57.318 56.400 -0.050 0.000 0.799 194 E CB -0.366 29.315 29.700 -0.032 0.000 0.755 194 E HN 0.551 nan 8.360 nan 0.000 0.447 195 M N 0.044 119.544 119.600 -0.167 0.000 2.108 195 M HA -0.261 4.218 4.480 -0.002 0.000 0.257 195 M C 2.664 178.902 176.300 -0.103 0.000 1.071 195 M CA 1.385 56.588 55.300 -0.163 0.000 1.093 195 M CB -0.749 31.703 32.600 -0.246 0.000 1.345 195 M HN 0.169 nan 8.290 nan 0.000 0.403 196 C N 0.646 119.907 119.300 -0.065 0.000 2.455 196 C HA -0.124 4.335 4.460 -0.002 0.000 0.281 196 C C 2.731 177.723 174.990 0.002 0.000 1.237 196 C CA 0.691 59.712 59.018 0.004 0.000 1.726 196 C CB -1.146 26.645 27.740 0.085 0.000 2.068 196 C HN 0.541 nan 8.230 nan 0.000 0.466 197 L N 0.682 121.907 121.223 0.003 0.000 1.997 197 L HA -0.228 4.111 4.340 -0.002 0.000 0.216 197 L C 2.559 179.416 176.870 -0.022 0.000 1.074 197 L CA 1.592 56.432 54.840 -0.000 0.000 0.763 197 L CB -1.091 40.971 42.059 0.005 0.000 0.890 197 L HN 0.251 nan 8.230 nan 0.000 0.434 198 V N -0.473 119.416 119.914 -0.042 0.000 2.255 198 V HA -0.350 3.769 4.120 -0.002 0.000 0.247 198 V C 2.525 178.581 176.094 -0.063 0.000 1.051 198 V CA 2.232 64.483 62.300 -0.081 0.000 1.018 198 V CB -0.468 31.293 31.823 -0.103 0.000 0.641 198 V HN 0.388 nan 8.190 nan 0.000 0.445 199 M N -0.604 118.972 119.600 -0.040 0.000 2.108 199 M HA -0.269 4.210 4.480 -0.002 0.000 0.257 199 M C 2.248 178.550 176.300 0.003 0.000 1.071 199 M CA 2.048 57.342 55.300 -0.010 0.000 1.093 199 M CB -0.591 32.009 32.600 -0.000 0.000 1.345 199 M HN 0.425 nan 8.290 nan 0.000 0.403 200 E N -0.060 120.141 120.200 0.001 0.000 2.072 200 E HA -0.225 4.124 4.350 -0.002 0.000 0.191 200 E C 1.979 178.576 176.600 -0.005 0.000 0.985 200 E CA 1.198 57.601 56.400 0.005 0.000 0.801 200 E CB -0.258 29.447 29.700 0.008 0.000 0.750 200 E HN 0.648 nan 8.360 nan 0.000 0.452 201 Q N -0.054 119.734 119.800 -0.020 0.000 2.234 201 Q HA -0.060 4.279 4.340 -0.002 0.000 0.206 201 Q C 1.518 177.498 176.000 -0.034 0.000 0.980 201 Q CA 0.934 56.720 55.803 -0.029 0.000 0.869 201 Q CB -0.039 28.665 28.738 -0.057 0.000 0.912 201 Q HN 0.276 nan 8.270 nan 0.000 0.436 202 M N -0.853 118.727 119.600 -0.034 0.000 2.551 202 M HA 0.171 4.650 4.480 -0.002 0.000 0.252 202 M C 0.596 176.897 176.300 0.003 0.000 1.219 202 M CA 0.367 55.652 55.300 -0.025 0.000 0.978 202 M CB 0.712 33.298 32.600 -0.023 0.000 1.533 202 M HN 0.443 nan 8.290 nan 0.000 0.474 203 G N 0.479 109.284 108.800 0.007 0.000 2.268 203 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.240 203 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.240 203 G C 0.013 174.920 174.900 0.013 0.000 1.010 203 G CA -0.335 44.773 45.100 0.014 0.000 0.618 203 G HN 0.338 nan 8.290 nan 0.000 0.516 204 L N 0.575 121.812 121.223 0.023 0.000 2.472 204 L HA 0.585 4.924 4.340 -0.002 0.000 0.260 204 L C 0.792 177.672 176.870 0.017 0.000 1.209 204 L CA -0.074 54.784 54.840 0.030 0.000 0.817 204 L CB 1.328 43.431 42.059 0.072 0.000 1.106 204 L HN 0.035 nan 8.230 nan 0.000 0.479 205 V N 2.165 122.083 119.914 0.007 0.000 2.407 205 V HA 0.326 4.445 4.120 -0.002 0.000 0.291 205 V C -0.483 175.625 176.094 0.023 0.000 1.018 205 V CA -0.759 61.540 62.300 -0.002 0.000 0.842 205 V CB 1.827 33.625 31.823 -0.041 0.000 0.996 205 V HN 0.400 nan 8.190 nan 0.000 0.426 206 V N 5.028 124.965 119.914 0.038 0.000 2.432 206 V HA 0.275 4.394 4.120 -0.002 0.000 0.271 206 V C 0.996 177.118 176.094 0.046 0.000 1.046 206 V CA -0.077 62.260 62.300 0.062 0.000 0.945 206 V CB 1.196 33.063 31.823 0.074 0.000 0.992 206 V HN 0.958 nan 8.190 nan 0.000 0.471 207 E N 3.083 123.315 120.200 0.054 0.000 2.276 207 E HA 0.458 4.807 4.350 -0.002 0.000 0.193 207 E C 0.544 177.160 176.600 0.026 0.000 0.983 207 E CA 0.838 57.261 56.400 0.039 0.000 0.861 207 E CB 0.741 30.470 29.700 0.049 0.000 0.817 207 E HN 0.868 nan 8.360 nan 0.000 0.485 208 A N 0.493 123.342 122.820 0.049 0.000 2.441 208 A HA 0.429 4.748 4.320 -0.002 0.000 0.295 208 A C -1.860 175.792 177.584 0.114 0.000 0.992 208 A CA -0.865 51.182 52.037 0.017 0.000 0.603 208 A CB 0.600 19.593 19.000 -0.011 0.000 1.385 208 A HN 0.313 nan 8.150 nan 0.000 0.470 209 H N 0.090 119.186 119.070 0.043 0.000 2.996 209 H HA 0.887 5.442 4.556 -0.002 0.000 0.368 209 H C -1.096 174.245 175.328 0.022 0.000 1.185 209 H CA -0.177 55.895 56.048 0.040 0.000 1.160 209 H CB 1.379 31.170 29.762 0.047 0.000 1.820 209 H HN 1.123 nan 8.280 nan 0.000 0.547 210 H N 2.417 121.666 119.070 0.298 0.000 3.029 210 H HA 0.280 4.835 4.556 -0.002 0.000 0.358 210 H C -1.165 174.188 175.328 0.042 0.000 1.129 210 H CA -0.629 55.442 56.048 0.039 0.000 1.230 210 H CB 1.427 31.111 29.762 -0.128 0.000 1.827 210 H HN 1.022 nan 8.280 nan 0.000 0.530 211 H N 2.332 121.216 119.070 -0.309 0.000 2.505 211 H HA 0.613 5.168 4.556 -0.002 0.000 0.358 211 H C -0.382 174.414 175.328 -0.887 0.000 1.304 211 H CA -0.658 55.026 56.048 -0.606 0.000 1.393 211 H CB 1.306 30.878 29.762 -0.317 0.000 1.591 211 H HN 0.642 nan 8.280 nan 0.000 0.595 212 E N -1.294 118.034 120.200 -1.454 0.000 2.693 212 E HA -0.030 4.319 4.350 -0.002 0.000 0.293 212 E C -0.094 176.452 176.600 -0.091 0.000 1.208 212 E CA -0.237 55.707 56.400 -0.759 0.000 0.988 212 E CB 0.500 30.090 29.700 -0.185 0.000 1.101 212 E HN 0.357 nan 8.360 nan 0.000 0.442 213 V N -0.644 119.450 119.914 0.299 0.000 2.547 213 V HA -0.460 3.659 4.120 -0.002 0.000 0.181 213 V C 1.284 177.546 176.094 0.279 0.000 1.064 213 V CA 2.655 65.160 62.300 0.342 0.000 1.227 213 V CB -1.599 30.331 31.823 0.178 0.000 1.149 213 V HN 0.965 nan 8.190 nan 0.000 0.486 214 A N 0.042 122.989 122.820 0.213 0.000 2.445 214 A HA 0.417 4.736 4.320 -0.002 0.000 0.242 214 A C 0.641 178.397 177.584 0.286 0.000 1.075 214 A CA 1.088 53.287 52.037 0.269 0.000 0.777 214 A CB 0.323 19.575 19.000 0.420 0.000 1.013 214 A HN 0.613 nan 8.150 nan 0.000 0.493 215 T N 0.718 115.427 114.554 0.258 0.000 2.667 215 T HA 0.401 4.750 4.350 -0.002 0.000 0.305 215 T C 0.960 175.839 174.700 0.297 0.000 1.022 215 T CA 1.202 63.413 62.100 0.185 0.000 0.995 215 T CB 0.033 68.959 68.868 0.097 0.000 1.026 215 T HN 2.404 nan 8.240 nan 0.000 0.527 216 A N 0.043 122.956 122.820 0.155 0.000 2.800 216 A HA 0.132 4.451 4.320 -0.002 0.000 0.292 216 A C 1.387 179.243 177.584 0.452 0.000 1.474 216 A CA 1.252 53.456 52.037 0.278 0.000 0.744 216 A CB -2.306 16.971 19.000 0.461 0.000 1.044 216 A HN 2.621 nan 8.150 nan 0.000 0.489 217 G N -1.577 107.370 108.800 0.245 0.000 2.221 217 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.265 217 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.265 217 G C -0.025 174.856 174.900 -0.031 0.000 1.041 217 G CA 1.127 46.297 45.100 0.116 0.000 0.807 217 G HN 1.907 nan 8.290 nan 0.000 0.502 218 Q N -0.300 119.421 119.800 -0.131 0.000 2.313 218 Q HA 0.494 4.834 4.340 -0.002 0.000 0.266 218 Q C 0.230 175.887 176.000 -0.571 0.000 0.989 218 Q CA 0.057 55.417 55.803 -0.737 0.000 0.890 218 Q CB 0.288 28.456 28.738 -0.951 0.000 1.200 218 Q HN 0.564 nan 8.270 nan 0.000 0.396 219 N N 2.261 120.424 118.700 -0.895 0.000 2.525 219 N HA 0.426 5.165 4.740 -0.002 0.000 0.270 219 N C -1.898 172.833 175.510 -1.298 0.000 1.321 219 N CA -0.780 51.709 53.050 -0.935 0.000 0.797 219 N CB 1.965 39.974 38.487 -0.796 0.000 1.529 219 N HN 0.561 nan 8.380 nan 0.000 0.491 220 E N 0.363 120.019 120.200 -0.906 0.000 2.343 220 E HA 0.564 4.913 4.350 -0.002 0.000 0.278 220 E C -1.899 174.535 176.600 -0.276 0.000 0.910 220 E CA -0.644 55.397 56.400 -0.598 0.000 0.757 220 E CB 1.907 31.282 29.700 -0.542 0.000 1.218 220 E HN 0.256 nan 8.360 nan 0.000 0.435 221 V N 2.448 122.442 119.914 0.133 0.000 2.443 221 V HA 0.561 4.680 4.120 -0.002 0.000 0.293 221 V C -0.279 175.990 176.094 0.292 0.000 1.021 221 V CA -0.611 61.834 62.300 0.242 0.000 0.848 221 V CB 1.265 33.253 31.823 0.275 0.000 0.998 221 V HN 0.762 nan 8.190 nan 0.000 0.424 222 A N 4.110 127.039 122.820 0.182 0.000 2.320 222 A HA 0.760 5.080 4.320 -0.002 0.000 0.287 222 A C 0.456 178.116 177.584 0.127 0.000 1.181 222 A CA -0.192 51.921 52.037 0.126 0.000 0.831 222 A CB 0.312 19.373 19.000 0.102 0.000 1.102 222 A HN 0.894 nan 8.150 nan 0.000 0.513 223 T N 0.445 115.057 114.554 0.096 0.000 2.887 223 T HA 0.616 4.965 4.350 -0.002 0.000 0.288 223 T C -0.054 174.673 174.700 0.045 0.000 1.021 223 T CA -0.871 61.280 62.100 0.085 0.000 1.000 223 T CB 1.268 70.208 68.868 0.119 0.000 1.034 223 T HN 0.759 nan 8.240 nan 0.000 0.467 224 R N 1.447 121.957 120.500 0.017 0.000 2.590 224 R HA 0.372 4.711 4.340 -0.002 0.000 0.274 224 R C 0.289 176.537 176.300 -0.087 0.000 1.061 224 R CA -0.742 55.343 56.100 -0.024 0.000 1.081 224 R CB 0.076 30.299 30.300 -0.129 0.000 0.984 224 R HN 0.690 nan 8.270 nan 0.000 0.448 225 F N 2.269 122.223 119.950 0.006 0.000 2.587 225 F HA 0.278 4.804 4.527 -0.002 0.000 0.319 225 F C -0.006 175.812 175.800 0.030 0.000 1.253 225 F CA -0.566 57.441 58.000 0.011 0.000 1.345 225 F CB 0.204 39.199 39.000 -0.007 0.000 1.172 225 F HN 0.534 nan 8.300 nan 0.000 0.588 226 N N -1.831 116.952 118.700 0.139 0.000 3.355 226 N HA 0.141 4.880 4.740 -0.002 0.000 0.238 226 N C -1.590 174.058 175.510 0.229 0.000 1.466 226 N CA 0.002 53.086 53.050 0.057 0.000 0.882 226 N CB 1.226 39.695 38.487 -0.030 0.000 1.406 226 N HN 1.032 nan 8.380 nan 0.000 0.500 227 T N -0.327 114.331 114.554 0.172 0.000 2.905 227 T HA 0.020 4.369 4.350 -0.002 0.000 0.299 227 T C 1.950 176.772 174.700 0.204 0.000 1.024 227 T CA 0.374 62.585 62.100 0.186 0.000 1.151 227 T CB 0.033 68.982 68.868 0.134 0.000 0.987 227 T HN 0.590 nan 8.240 nan 0.000 0.535 228 M N 3.008 122.764 119.600 0.259 0.000 2.270 228 M HA -0.258 4.221 4.480 -0.002 0.000 0.254 228 M C 2.060 178.456 176.300 0.160 0.000 1.072 228 M CA 2.854 58.258 55.300 0.172 0.000 1.077 228 M CB -1.053 31.639 32.600 0.153 0.000 1.288 228 M HN 0.884 nan 8.290 nan 0.000 0.424 229 T N -0.285 114.371 114.554 0.169 0.000 2.737 229 T HA -0.169 4.180 4.350 -0.002 0.000 0.265 229 T C 1.667 176.483 174.700 0.194 0.000 1.038 229 T CA 1.774 63.994 62.100 0.199 0.000 1.144 229 T CB -0.242 68.724 68.868 0.163 0.000 0.866 229 T HN 0.408 nan 8.240 nan 0.000 0.434 230 K N 0.789 121.278 120.400 0.147 0.000 2.147 230 K HA -0.114 4.205 4.320 -0.002 0.000 0.205 230 K C 2.253 178.918 176.600 0.109 0.000 1.049 230 K CA 1.125 57.483 56.287 0.118 0.000 0.936 230 K CB 0.000 32.552 32.500 0.086 0.000 0.722 230 K HN -0.035 nan 8.250 nan 0.000 0.446 231 K N 0.527 121.009 120.400 0.137 0.000 2.025 231 K HA 0.005 4.324 4.320 -0.002 0.000 0.207 231 K C 1.720 178.397 176.600 0.128 0.000 1.049 231 K CA 1.573 57.954 56.287 0.156 0.000 0.933 231 K CB -0.551 32.079 32.500 0.217 0.000 0.714 231 K HN 0.196 nan 8.250 nan 0.000 0.438 232 A N 0.828 123.685 122.820 0.061 0.000 2.024 232 A HA -0.176 4.143 4.320 -0.002 0.000 0.220 232 A C 1.672 178.989 177.584 -0.445 0.000 1.164 232 A CA 2.031 53.774 52.037 -0.489 0.000 0.643 232 A CB -0.625 17.731 19.000 -1.073 0.000 0.806 232 A HN 0.378 nan 8.150 nan 0.000 0.451 233 D N -0.056 120.296 120.400 -0.081 0.000 2.078 233 D HA -0.126 4.513 4.640 -0.002 0.000 0.193 233 D C 1.946 178.249 176.300 0.005 0.000 0.990 233 D CA 1.476 55.510 54.000 0.056 0.000 0.827 233 D CB -0.490 40.385 40.800 0.125 0.000 0.975 233 D HN 0.607 nan 8.370 nan 0.000 0.451 234 E N 0.177 120.391 120.200 0.023 0.000 2.171 234 E HA -0.176 4.173 4.350 -0.002 0.000 0.197 234 E C 2.088 178.712 176.600 0.040 0.000 0.997 234 E CA 0.418 56.845 56.400 0.044 0.000 0.810 234 E CB 0.028 29.760 29.700 0.053 0.000 0.738 234 E HN 0.255 nan 8.360 nan 0.000 0.467 235 I N 1.459 122.001 120.570 -0.047 0.000 2.179 235 I HA -0.255 3.914 4.170 -0.002 0.000 0.242 235 I C 2.428 178.500 176.117 -0.076 0.000 1.088 235 I CA 1.374 62.607 61.300 -0.112 0.000 1.357 235 I CB -1.119 36.738 38.000 -0.238 0.000 1.051 235 I HN 0.149 nan 8.210 nan 0.000 0.409 236 Q N 0.258 119.996 119.800 -0.103 0.000 2.096 236 Q HA -0.155 4.184 4.340 -0.002 0.000 0.204 236 Q C 2.392 178.417 176.000 0.043 0.000 0.982 236 Q CA 1.480 57.253 55.803 -0.051 0.000 0.850 236 Q CB -0.384 28.333 28.738 -0.035 0.000 0.901 236 Q HN 0.523 nan 8.270 nan 0.000 0.422 237 I N -0.226 120.384 120.570 0.066 0.000 2.179 237 I HA -0.306 3.863 4.170 -0.002 0.000 0.242 237 I C 2.323 178.550 176.117 0.183 0.000 1.088 237 I CA 1.192 62.566 61.300 0.124 0.000 1.357 237 I CB -0.446 37.609 38.000 0.091 0.000 1.051 237 I HN 0.122 nan 8.210 nan 0.000 0.409 238 Y N 2.209 122.517 120.300 0.014 0.000 2.014 238 Y HA -0.393 4.156 4.550 -0.002 0.000 0.272 238 Y C 2.566 178.453 175.900 -0.022 0.000 1.164 238 Y CA 2.032 60.130 58.100 -0.004 0.000 1.114 238 Y CB -0.215 38.225 38.460 -0.034 0.000 0.961 238 Y HN -0.024 nan 8.280 nan 0.000 0.489 239 K N -1.220 119.255 120.400 0.124 0.000 2.103 239 K HA -0.268 4.051 4.320 -0.002 0.000 0.207 239 K C 1.954 178.621 176.600 0.111 0.000 1.048 239 K CA 1.805 58.052 56.287 -0.067 0.000 0.930 239 K CB -0.625 31.675 32.500 -0.332 0.000 0.716 239 K HN 0.434 nan 8.250 nan 0.000 0.444 240 Y N 1.622 121.942 120.300 0.033 0.000 2.089 240 Y HA -0.259 4.290 4.550 -0.002 0.000 0.282 240 Y C 2.092 178.010 175.900 0.031 0.000 1.139 240 Y CA 1.177 59.312 58.100 0.058 0.000 1.123 240 Y CB -0.577 37.908 38.460 0.043 0.000 0.980 240 Y HN -0.255 nan 8.280 nan 0.000 0.493 241 V N -0.611 119.347 119.914 0.074 0.000 2.278 241 V HA -0.375 3.744 4.120 -0.002 0.000 0.251 241 V C 2.414 178.402 176.094 -0.177 0.000 1.062 241 V CA 1.890 64.216 62.300 0.044 0.000 1.038 241 V CB -1.168 30.672 31.823 0.027 0.000 0.646 241 V HN 0.374 nan 8.190 nan 0.000 0.447 242 V N -0.557 119.172 119.914 -0.309 0.000 2.220 242 V HA -0.344 3.775 4.120 -0.002 0.000 0.246 242 V C 2.239 178.091 176.094 -0.402 0.000 1.049 242 V CA 2.615 64.610 62.300 -0.509 0.000 1.003 242 V CB -0.922 30.435 31.823 -0.778 0.000 0.634 242 V HN 0.625 nan 8.190 nan 0.000 0.444 243 H N -0.122 118.790 119.070 -0.263 0.000 2.357 243 H HA -0.221 4.334 4.556 -0.002 0.000 0.296 243 H C 2.305 177.438 175.328 -0.325 0.000 1.108 243 H CA 2.260 58.169 56.048 -0.230 0.000 1.273 243 H CB -0.017 29.676 29.762 -0.116 0.000 1.367 243 H HN 0.474 nan 8.280 nan 0.000 0.498 244 N N -0.695 117.740 118.700 -0.442 0.000 2.207 244 N HA -0.087 4.652 4.740 -0.002 0.000 0.182 244 N C 1.850 177.028 175.510 -0.554 0.000 1.020 244 N CA 0.753 53.330 53.050 -0.788 0.000 0.858 244 N CB 0.070 37.417 38.487 -1.900 0.000 0.991 244 N HN 0.011 nan 8.380 nan 0.000 0.427 245 V N 1.179 120.864 119.914 -0.382 0.000 2.343 245 V HA -0.233 3.886 4.120 -0.002 0.000 0.247 245 V C 2.261 178.288 176.094 -0.112 0.000 1.051 245 V CA 1.910 64.152 62.300 -0.097 0.000 1.036 245 V CB -0.938 30.816 31.823 -0.116 0.000 0.654 245 V HN 0.357 nan 8.190 nan 0.000 0.451 246 A N -0.454 122.248 122.820 -0.197 0.000 1.865 246 A HA -0.350 3.969 4.320 -0.002 0.000 0.217 246 A C 2.086 179.673 177.584 0.006 0.000 1.191 246 A CA 2.574 54.530 52.037 -0.134 0.000 0.623 246 A CB -0.975 17.933 19.000 -0.154 0.000 0.826 246 A HN 0.766 nan 8.150 nan 0.000 0.444 247 H N -0.521 118.496 119.070 -0.088 0.000 2.289 247 H HA -0.081 4.474 4.556 -0.002 0.000 0.296 247 H C 2.208 177.542 175.328 0.010 0.000 1.091 247 H CA 2.127 58.142 56.048 -0.054 0.000 1.274 247 H CB -0.113 29.572 29.762 -0.129 0.000 1.364 247 H HN 0.355 nan 8.280 nan 0.000 0.490 248 R N -0.725 119.832 120.500 0.095 0.000 2.241 248 R HA -0.114 4.226 4.340 -0.002 0.000 0.224 248 R C 0.953 177.341 176.300 0.147 0.000 1.101 248 R CA 1.139 57.312 56.100 0.122 0.000 0.995 248 R CB -0.143 30.289 30.300 0.219 0.000 0.870 248 R HN 0.403 nan 8.270 nan 0.000 0.463 249 F N -0.415 119.482 119.950 -0.089 0.000 2.639 249 F HA 0.191 4.717 4.527 -0.002 0.000 0.300 249 F C 1.339 177.088 175.800 -0.085 0.000 1.109 249 F CA 0.001 57.959 58.000 -0.069 0.000 1.335 249 F CB 0.937 39.904 39.000 -0.055 0.000 1.014 249 F HN 0.138 nan 8.300 nan 0.000 0.537 250 G N 1.309 110.110 108.800 0.002 0.000 2.179 250 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.257 250 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.257 250 G C 0.239 175.138 174.900 -0.002 0.000 1.010 250 G CA 0.059 45.124 45.100 -0.058 0.000 0.736 250 G HN 0.356 nan 8.290 nan 0.000 0.513 251 K N -0.932 119.483 120.400 0.024 0.000 2.280 251 K HA 0.740 5.059 4.320 -0.002 0.000 0.234 251 K C -0.418 176.206 176.600 0.040 0.000 1.028 251 K CA -0.217 56.096 56.287 0.044 0.000 0.882 251 K CB 1.775 34.298 32.500 0.038 0.000 1.194 251 K HN 0.125 nan 8.250 nan 0.000 0.458 252 T N -0.084 114.516 114.554 0.076 0.000 2.949 252 T HA 0.567 4.916 4.350 -0.002 0.000 0.300 252 T C -1.429 173.307 174.700 0.060 0.000 0.988 252 T CA -0.549 61.617 62.100 0.110 0.000 0.993 252 T CB 0.954 69.927 68.868 0.176 0.000 0.984 252 T HN 0.597 nan 8.240 nan 0.000 0.442 253 A N 3.474 126.314 122.820 0.034 0.000 2.303 253 A HA 0.812 5.131 4.320 -0.002 0.000 0.317 253 A C 0.243 177.833 177.584 0.010 0.000 1.149 253 A CA -0.663 51.306 52.037 -0.113 0.000 0.822 253 A CB 1.400 20.170 19.000 -0.383 0.000 1.131 253 A HN 0.847 nan 8.150 nan 0.000 0.493 254 T N 0.624 115.112 114.554 -0.109 0.000 2.921 254 T HA 0.551 4.900 4.350 -0.002 0.000 0.297 254 T C -0.816 173.872 174.700 -0.020 0.000 1.013 254 T CA -0.290 61.862 62.100 0.086 0.000 0.990 254 T CB 0.254 69.268 68.868 0.242 0.000 1.023 254 T HN 0.363 nan 8.240 nan 0.000 0.447 255 F N 3.975 124.027 119.950 0.170 0.000 2.660 255 F HA 0.341 4.867 4.527 -0.002 0.000 0.302 255 F C 1.319 177.224 175.800 0.175 0.000 1.103 255 F CA -0.670 57.426 58.000 0.161 0.000 1.340 255 F CB 0.058 39.110 39.000 0.087 0.000 1.048 255 F HN 0.528 nan 8.300 nan 0.000 0.551 256 M N 1.505 121.293 119.600 0.313 0.000 2.239 256 M HA 0.205 4.684 4.480 -0.002 0.000 0.348 256 M C -1.675 174.767 176.300 0.237 0.000 1.239 256 M CA -1.378 54.058 55.300 0.227 0.000 1.114 256 M CB 0.526 33.219 32.600 0.156 0.000 1.641 256 M HN -0.223 nan 8.290 nan 0.000 0.453 257 P HA -0.152 nan 4.420 nan 0.000 0.216 257 P C 0.054 177.459 177.300 0.174 0.000 1.153 257 P CA 1.759 64.963 63.100 0.173 0.000 0.858 257 P CB 0.076 31.841 31.700 0.108 0.000 0.789 258 K N -0.384 120.091 120.400 0.126 0.000 2.827 258 K HA 0.255 4.574 4.320 -0.002 0.000 0.186 258 K C -1.998 174.627 176.600 0.042 0.000 1.093 258 K CA -2.313 54.029 56.287 0.090 0.000 0.993 258 K CB 0.612 33.147 32.500 0.059 0.000 1.199 258 K HN -0.112 nan 8.250 nan 0.000 0.598 259 P HA -0.120 nan 4.420 nan 0.000 0.213 259 P C 0.014 177.244 177.300 -0.117 0.000 1.170 259 P CA 1.036 64.087 63.100 -0.082 0.000 0.889 259 P CB 0.354 31.961 31.700 -0.155 0.000 0.782 260 M N -1.374 118.135 119.600 -0.152 0.000 2.363 260 M HA 0.268 4.747 4.480 -0.002 0.000 0.343 260 M C 1.241 177.536 176.300 -0.009 0.000 1.165 260 M CA -0.878 54.377 55.300 -0.076 0.000 1.046 260 M CB 1.716 34.276 32.600 -0.067 0.000 1.648 260 M HN -0.166 nan 8.290 nan 0.000 0.452 261 F N 1.893 121.801 119.950 -0.069 0.000 2.146 261 F HA 0.056 4.583 4.527 -0.001 0.000 0.298 261 F C 1.655 177.400 175.800 -0.092 0.000 1.096 261 F CA 1.639 59.589 58.000 -0.084 0.000 1.275 261 F CB -0.456 38.518 39.000 -0.043 0.000 1.008 261 F HN 0.725 nan 8.300 nan 0.000 0.480 262 G N 0.933 109.435 108.800 -0.496 0.000 3.824 262 G HA2 -0.397 3.562 3.960 -0.002 0.000 0.280 262 G HA3 -0.397 3.562 3.960 -0.002 0.000 0.280 262 G C -0.269 174.359 174.900 -0.453 0.000 0.963 262 G CA 1.971 46.794 45.100 -0.461 0.000 0.865 262 G HN 0.604 nan 8.290 nan 0.000 1.379 263 D N -2.743 117.567 120.400 -0.149 0.000 2.946 263 D HA 0.342 4.982 4.640 -0.002 0.000 0.337 263 D C -0.324 176.131 176.300 0.258 0.000 1.332 263 D CA -0.432 53.687 54.000 0.198 0.000 0.935 263 D CB -0.243 40.709 40.800 0.254 0.000 1.440 263 D HN 0.398 nan 8.370 nan 0.000 0.540 264 N N 0.265 119.252 118.700 0.477 0.000 1.874 264 N HA -0.085 4.654 4.740 -0.002 0.000 0.333 264 N C 0.081 175.729 175.510 0.229 0.000 1.214 264 N CA 0.997 54.242 53.050 0.324 0.000 0.856 264 N CB -0.320 38.300 38.487 0.221 0.000 1.109 264 N HN 0.537 nan 8.380 nan 0.000 0.525 265 G N 2.151 111.070 108.800 0.198 0.000 2.508 265 G HA2 0.425 4.384 3.960 -0.002 0.000 0.278 265 G HA3 0.425 4.384 3.960 -0.002 0.000 0.278 265 G C -0.680 174.319 174.900 0.165 0.000 1.389 265 G CA -0.095 45.121 45.100 0.194 0.000 1.050 265 G HN 0.795 nan 8.290 nan 0.000 0.522 266 S N -1.296 114.525 115.700 0.201 0.000 2.442 266 S HA 0.740 5.209 4.470 -0.002 0.000 0.297 266 S C -0.015 174.663 174.600 0.129 0.000 1.131 266 S CA -0.126 58.141 58.200 0.113 0.000 1.092 266 S CB 1.498 64.799 63.200 0.169 0.000 0.998 266 S HN 1.213 nan 8.310 nan 0.000 0.478 267 G N 1.187 110.029 108.800 0.069 0.000 2.672 267 G HA2 0.622 4.581 3.960 -0.002 0.000 0.292 267 G HA3 0.622 4.581 3.960 -0.002 0.000 0.292 267 G C -1.407 173.480 174.900 -0.021 0.000 1.375 267 G CA -0.923 44.226 45.100 0.081 0.000 0.890 267 G HN 0.753 nan 8.290 nan 0.000 0.476 268 M N 2.283 121.908 119.600 0.042 0.000 2.182 268 M HA 0.337 4.816 4.480 -0.002 0.000 0.285 268 M C -0.596 175.756 176.300 0.086 0.000 0.956 268 M CA -0.533 54.770 55.300 0.005 0.000 0.878 268 M CB -0.117 32.514 32.600 0.051 0.000 1.373 268 M HN 0.718 nan 8.290 nan 0.000 0.393 269 H N 1.417 120.509 119.070 0.036 0.000 2.871 269 H HA 0.113 4.668 4.556 -0.002 0.000 0.355 269 H C -0.501 174.847 175.328 0.034 0.000 1.092 269 H CA -0.436 55.635 56.048 0.039 0.000 1.420 269 H CB 0.757 30.565 29.762 0.078 0.000 1.400 269 H HN 0.575 nan 8.280 nan 0.000 0.604 270 C N 3.870 123.273 119.300 0.171 0.000 2.321 270 C HA 0.175 4.634 4.460 -0.002 0.000 0.323 270 C C 0.136 175.182 174.990 0.093 0.000 1.191 270 C CA -0.640 58.433 59.018 0.092 0.000 1.455 270 C CB -0.755 27.014 27.740 0.048 0.000 2.083 270 C HN 0.830 nan 8.230 nan 0.000 0.442 271 H N 3.118 122.111 119.070 -0.128 0.000 2.580 271 H HA 0.510 5.065 4.556 -0.002 0.000 0.322 271 H C -0.136 174.956 175.328 -0.394 0.000 1.082 271 H CA 0.035 55.968 56.048 -0.192 0.000 1.383 271 H CB 0.985 30.672 29.762 -0.126 0.000 1.450 271 H HN 0.526 nan 8.280 nan 0.000 0.505 272 M N 1.476 120.840 119.600 -0.393 0.000 2.618 272 M HA 0.314 4.793 4.480 -0.002 0.000 0.281 272 M C -1.069 174.760 176.300 -0.786 0.000 1.267 272 M CA -0.640 54.247 55.300 -0.688 0.000 0.845 272 M CB 2.736 34.860 32.600 -0.793 0.000 1.732 272 M HN 0.684 nan 8.290 nan 0.000 0.461 273 S N 0.941 115.991 115.700 -1.084 0.000 2.586 273 S HA 0.677 5.146 4.470 -0.002 0.000 0.277 273 S C -1.865 171.973 174.600 -1.270 0.000 1.131 273 S CA -1.087 56.094 58.200 -1.697 0.000 0.848 273 S CB 0.926 63.546 63.200 -0.966 0.000 1.091 273 S HN 0.679 nan 8.310 nan 0.000 0.453 274 L N 1.503 121.918 121.223 -1.345 0.000 2.330 274 L HA 0.960 5.299 4.340 -0.002 0.000 0.271 274 L C 0.256 177.011 176.870 -0.191 0.000 1.013 274 L CA -0.700 53.886 54.840 -0.424 0.000 0.816 274 L CB 1.878 43.916 42.059 -0.035 0.000 1.287 274 L HN 1.107 nan 8.230 nan 0.000 0.435 275 A N 2.294 125.069 122.820 -0.076 0.000 2.527 275 A HA 0.824 5.143 4.320 -0.002 0.000 0.293 275 A C -1.234 176.363 177.584 0.021 0.000 1.117 275 A CA -0.622 51.399 52.037 -0.026 0.000 0.723 275 A CB 2.045 21.022 19.000 -0.040 0.000 1.313 275 A HN 0.619 nan 8.150 nan 0.000 0.411 276 K N 1.488 121.903 120.400 0.026 0.000 2.651 276 K HA 0.290 4.609 4.320 -0.002 0.000 0.259 276 K C -1.056 175.560 176.600 0.027 0.000 1.017 276 K CA -0.514 55.793 56.287 0.034 0.000 0.897 276 K CB 0.540 33.065 32.500 0.042 0.000 1.262 276 K HN 0.779 nan 8.250 nan 0.000 0.460 277 N N 2.879 121.595 118.700 0.026 0.000 2.671 277 N HA -0.205 4.534 4.740 -0.002 0.000 0.261 277 N C 0.505 176.026 175.510 0.020 0.000 1.053 277 N CA 1.412 54.475 53.050 0.022 0.000 0.732 277 N CB -1.166 37.333 38.487 0.020 0.000 0.887 277 N HN 1.139 nan 8.380 nan 0.000 0.546 278 G N -1.251 107.562 108.800 0.021 0.000 2.200 278 G HA2 -0.373 3.587 3.960 -0.002 0.000 0.268 278 G HA3 -0.373 3.587 3.960 -0.002 0.000 0.268 278 G C 0.255 175.161 174.900 0.010 0.000 0.986 278 G CA 1.294 46.404 45.100 0.018 0.000 0.677 278 G HN 0.630 nan 8.290 nan 0.000 0.532 279 T N 0.287 114.847 114.554 0.009 0.000 2.824 279 T HA 0.478 4.827 4.350 -0.002 0.000 0.280 279 T C -0.039 174.661 174.700 0.001 0.000 0.995 279 T CA -0.579 61.525 62.100 0.007 0.000 1.009 279 T CB 1.618 70.494 68.868 0.014 0.000 0.955 279 T HN 0.208 nan 8.240 nan 0.000 0.452 280 N N 2.747 121.443 118.700 -0.007 0.000 2.482 280 N HA 0.089 4.828 4.740 -0.002 0.000 0.242 280 N C 0.618 176.156 175.510 0.047 0.000 1.100 280 N CA -0.615 52.426 53.050 -0.015 0.000 0.946 280 N CB 0.212 38.670 38.487 -0.047 0.000 1.227 280 N HN 0.346 nan 8.380 nan 0.000 0.508 281 L N 2.973 124.250 121.223 0.090 0.000 2.551 281 L HA -0.037 4.302 4.340 -0.002 0.000 0.230 281 L C 1.150 178.177 176.870 0.262 0.000 1.163 281 L CA 0.940 55.877 54.840 0.163 0.000 0.826 281 L CB -0.678 41.497 42.059 0.193 0.000 0.943 281 L HN 0.494 nan 8.230 nan 0.000 0.452 282 F N -1.533 118.357 119.950 -0.100 0.000 2.765 282 F HA 0.178 4.704 4.527 -0.002 0.000 0.302 282 F C 1.512 177.255 175.800 -0.095 0.000 1.111 282 F CA -0.660 57.268 58.000 -0.120 0.000 1.359 282 F CB -0.485 38.406 39.000 -0.181 0.000 1.097 282 F HN 0.025 nan 8.300 nan 0.000 0.577 283 S N -0.781 114.963 115.700 0.075 0.000 2.578 283 S HA 0.842 5.311 4.470 -0.002 0.000 0.283 283 S C 0.111 174.706 174.600 -0.007 0.000 1.195 283 S CA 0.104 58.314 58.200 0.017 0.000 1.050 283 S CB 2.089 65.293 63.200 0.007 0.000 1.012 283 S HN 0.265 nan 8.310 nan 0.000 0.511 284 G N 1.367 110.155 108.800 -0.020 0.000 2.588 284 G HA2 0.455 4.414 3.960 -0.002 0.000 0.281 284 G HA3 0.455 4.414 3.960 -0.002 0.000 0.281 284 G C -1.415 173.471 174.900 -0.023 0.000 1.223 284 G CA -0.166 44.919 45.100 -0.025 0.000 0.871 284 G HN 0.691 nan 8.290 nan 0.000 0.492 285 D N -0.485 119.903 120.400 -0.021 0.000 2.469 285 D HA 0.228 4.867 4.640 -0.002 0.000 0.215 285 D C 0.796 177.091 176.300 -0.009 0.000 1.154 285 D CA -0.080 53.910 54.000 -0.017 0.000 0.832 285 D CB 0.689 41.481 40.800 -0.013 0.000 1.008 285 D HN 0.188 nan 8.370 nan 0.000 0.506 286 K N 0.143 120.541 120.400 -0.003 0.000 2.761 286 K HA 0.149 4.468 4.320 -0.002 0.000 0.286 286 K C -0.018 176.624 176.600 0.071 0.000 1.019 286 K CA -0.861 55.446 56.287 0.033 0.000 1.070 286 K CB -0.291 32.221 32.500 0.020 0.000 1.387 286 K HN 0.071 nan 8.250 nan 0.000 0.509 287 Y N 1.013 121.309 120.300 -0.006 0.000 2.996 287 Y HA -0.136 4.413 4.550 -0.001 0.000 0.347 287 Y C 0.904 176.802 175.900 -0.004 0.000 1.276 287 Y CA 1.425 59.529 58.100 0.007 0.000 1.601 287 Y CB -0.264 38.232 38.460 0.059 0.000 1.193 287 Y HN 0.752 nan 8.280 nan 0.000 0.582 288 A N 3.737 126.292 122.820 -0.440 0.000 2.790 288 A HA -0.179 4.140 4.320 -0.002 0.000 0.277 288 A C 1.697 179.215 177.584 -0.111 0.000 1.435 288 A CA 1.544 53.397 52.037 -0.306 0.000 0.877 288 A CB -2.256 16.593 19.000 -0.252 0.000 1.007 288 A HN 2.567 nan 8.150 nan 0.000 0.613 289 G N -3.084 105.671 108.800 -0.075 0.000 2.157 289 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.248 289 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.248 289 G C 0.101 174.987 174.900 -0.024 0.000 0.979 289 G CA 0.342 45.415 45.100 -0.045 0.000 0.650 289 G HN 1.332 nan 8.290 nan 0.000 0.529 290 L N 1.491 122.709 121.223 -0.009 0.000 2.436 290 L HA 0.556 4.895 4.340 -0.002 0.000 0.265 290 L C 1.506 178.335 176.870 -0.068 0.000 1.168 290 L CA 0.081 54.903 54.840 -0.031 0.000 0.815 290 L CB 1.222 43.269 42.059 -0.020 0.000 1.109 290 L HN 0.456 nan 8.230 nan 0.000 0.462 291 S N 0.032 115.660 115.700 -0.120 0.000 2.681 291 S HA 0.131 4.601 4.470 -0.002 0.000 0.270 291 S C 0.778 175.253 174.600 -0.209 0.000 1.209 291 S CA -0.531 57.592 58.200 -0.129 0.000 0.988 291 S CB 1.506 64.642 63.200 -0.108 0.000 1.006 291 S HN 0.743 nan 8.310 nan 0.000 0.558 292 E N 0.213 120.303 120.200 -0.183 0.000 2.051 292 E HA -0.250 4.099 4.350 -0.002 0.000 0.192 292 E C 2.050 178.420 176.600 -0.384 0.000 0.991 292 E CA 1.420 57.651 56.400 -0.281 0.000 0.799 292 E CB -0.319 29.291 29.700 -0.151 0.000 0.748 292 E HN 0.766 nan 8.360 nan 0.000 0.449 293 Q N 0.438 120.111 119.800 -0.211 0.000 2.047 293 Q HA -0.291 4.049 4.340 -0.002 0.000 0.211 293 Q C 1.999 177.756 176.000 -0.405 0.000 1.005 293 Q CA 2.725 58.431 55.803 -0.162 0.000 0.866 293 Q CB -0.549 28.114 28.738 -0.125 0.000 0.938 293 Q HN 0.398 nan 8.270 nan 0.000 0.414 294 A N -0.292 122.053 122.820 -0.792 0.000 1.892 294 A HA -0.222 4.098 4.320 -0.002 0.000 0.218 294 A C 2.066 179.317 177.584 -0.554 0.000 1.188 294 A CA 1.888 53.252 52.037 -1.123 0.000 0.631 294 A CB -0.924 17.472 19.000 -1.006 0.000 0.822 294 A HN 0.452 nan 8.150 nan 0.000 0.447 295 L N -2.117 118.797 121.223 -0.516 0.000 2.191 295 L HA -0.173 4.166 4.340 -0.002 0.000 0.212 295 L C 2.419 179.020 176.870 -0.449 0.000 1.103 295 L CA 1.115 55.619 54.840 -0.559 0.000 0.769 295 L CB -0.584 41.093 42.059 -0.636 0.000 0.908 295 L HN 0.430 nan 8.230 nan 0.000 0.438 296 Y N -1.984 118.168 120.300 -0.247 0.000 2.263 296 Y HA -0.230 4.319 4.550 -0.002 0.000 0.292 296 Y C 2.486 178.322 175.900 -0.106 0.000 1.130 296 Y CA 0.622 58.624 58.100 -0.162 0.000 1.179 296 Y CB -0.910 37.496 38.460 -0.089 0.000 0.998 296 Y HN 0.076 nan 8.280 nan 0.000 0.532 297 Y N 0.325 120.587 120.300 -0.063 0.000 2.097 297 Y HA -0.287 4.262 4.550 -0.001 0.000 0.282 297 Y C 2.360 178.221 175.900 -0.064 0.000 1.152 297 Y CA 1.804 59.889 58.100 -0.025 0.000 1.136 297 Y CB -0.550 37.889 38.460 -0.035 0.000 0.975 297 Y HN -0.011 nan 8.280 nan 0.000 0.498 298 I N -0.505 120.088 120.570 0.038 0.000 2.194 298 I HA -0.352 3.817 4.170 -0.002 0.000 0.246 298 I C 2.601 178.626 176.117 -0.153 0.000 1.093 298 I CA 1.588 62.828 61.300 -0.100 0.000 1.355 298 I CB -1.264 36.513 38.000 -0.372 0.000 1.046 298 I HN 0.409 nan 8.210 nan 0.000 0.413 299 G N 0.623 109.315 108.800 -0.180 0.000 2.418 299 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.217 299 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.217 299 G C 1.688 176.486 174.900 -0.169 0.000 1.158 299 G CA 0.875 45.882 45.100 -0.155 0.000 0.771 299 G HN 0.501 nan 8.290 nan 0.000 0.545 300 G N 0.529 109.233 108.800 -0.161 0.000 2.433 300 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.216 300 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.216 300 G C 1.809 176.558 174.900 -0.250 0.000 1.186 300 G CA 1.296 46.252 45.100 -0.239 0.000 0.779 300 G HN 0.304 nan 8.290 nan 0.000 0.543 301 V N 1.557 121.390 119.914 -0.134 0.000 2.282 301 V HA -0.226 3.893 4.120 -0.002 0.000 0.249 301 V C 2.813 178.897 176.094 -0.016 0.000 1.057 301 V CA 1.780 64.074 62.300 -0.009 0.000 1.032 301 V CB -0.470 31.410 31.823 0.095 0.000 0.645 301 V HN 0.408 nan 8.190 nan 0.000 0.447 302 I N -0.304 120.229 120.570 -0.062 0.000 2.286 302 I HA -0.258 3.912 4.170 -0.002 0.000 0.248 302 I C 2.568 178.590 176.117 -0.158 0.000 1.115 302 I CA 1.797 63.053 61.300 -0.073 0.000 1.392 302 I CB -0.488 37.472 38.000 -0.066 0.000 1.065 302 I HN 0.339 nan 8.210 nan 0.000 0.418 303 K N 0.539 120.763 120.400 -0.293 0.000 2.025 303 K HA -0.167 4.153 4.320 -0.002 0.000 0.207 303 K C 1.839 178.171 176.600 -0.447 0.000 1.049 303 K CA 1.303 57.332 56.287 -0.430 0.000 0.933 303 K CB 0.014 32.111 32.500 -0.672 0.000 0.714 303 K HN 0.371 nan 8.250 nan 0.000 0.438 304 H N -0.139 118.764 119.070 -0.278 0.000 2.526 304 H HA 0.209 4.765 4.556 -0.002 0.000 0.274 304 H C 1.600 176.859 175.328 -0.115 0.000 0.999 304 H CA 0.495 56.344 56.048 -0.332 0.000 1.157 304 H CB 0.178 29.417 29.762 -0.871 0.000 1.407 304 H HN 0.318 nan 8.280 nan 0.000 0.568 305 A N 2.143 124.955 122.820 -0.013 0.000 1.873 305 A HA -0.324 3.995 4.320 -0.002 0.000 0.219 305 A C 2.323 179.889 177.584 -0.029 0.000 1.269 305 A CA 2.274 54.284 52.037 -0.046 0.000 0.671 305 A CB -0.471 18.418 19.000 -0.185 0.000 0.842 305 A HN 0.360 nan 8.150 nan 0.000 0.460 306 K N -0.691 119.693 120.400 -0.027 0.000 2.113 306 K HA -0.155 4.164 4.320 -0.002 0.000 0.208 306 K C 2.267 178.921 176.600 0.089 0.000 1.047 306 K CA 1.297 57.597 56.287 0.020 0.000 0.928 306 K CB -0.372 32.136 32.500 0.014 0.000 0.716 306 K HN 0.536 nan 8.250 nan 0.000 0.446 307 A N 1.463 124.355 122.820 0.121 0.000 1.872 307 A HA -0.088 4.231 4.320 -0.002 0.000 0.214 307 A C 2.108 179.795 177.584 0.173 0.000 1.187 307 A CA 1.021 53.151 52.037 0.155 0.000 0.614 307 A CB -0.490 18.657 19.000 0.245 0.000 0.826 307 A HN 0.168 nan 8.150 nan 0.000 0.442 308 I N 0.248 120.961 120.570 0.238 0.000 2.264 308 I HA -0.322 3.847 4.170 -0.002 0.000 0.248 308 I C 2.180 178.478 176.117 0.302 0.000 1.111 308 I CA 1.582 63.054 61.300 0.286 0.000 1.382 308 I CB -0.822 37.417 38.000 0.399 0.000 1.060 308 I HN 0.445 nan 8.210 nan 0.000 0.418 309 N N 1.168 120.032 118.700 0.274 0.000 2.037 309 N HA -0.246 4.493 4.740 -0.002 0.000 0.196 309 N C 2.015 177.703 175.510 0.296 0.000 1.034 309 N CA 1.482 54.713 53.050 0.301 0.000 0.861 309 N CB -0.269 38.363 38.487 0.241 0.000 1.039 309 N HN 0.379 nan 8.380 nan 0.000 0.427 310 A N 0.835 123.804 122.820 0.248 0.000 2.042 310 A HA -0.163 4.156 4.320 -0.002 0.000 0.222 310 A C 2.004 179.745 177.584 0.261 0.000 1.167 310 A CA 1.285 53.480 52.037 0.263 0.000 0.649 310 A CB -0.495 18.621 19.000 0.193 0.000 0.809 310 A HN 0.249 nan 8.150 nan 0.000 0.457 311 L N -2.414 118.901 121.223 0.153 0.000 2.286 311 L HA 0.108 4.447 4.340 -0.002 0.000 0.203 311 L C 2.589 179.575 176.870 0.193 0.000 1.068 311 L CA 0.944 55.851 54.840 0.112 0.000 0.811 311 L CB -0.432 41.628 42.059 0.002 0.000 0.989 311 L HN 0.368 nan 8.230 nan 0.000 0.467 312 A N -0.670 122.287 122.820 0.229 0.000 2.275 312 A HA 0.126 4.445 4.320 -0.002 0.000 0.212 312 A C 0.550 178.260 177.584 0.210 0.000 1.201 312 A CA 0.167 52.339 52.037 0.225 0.000 0.843 312 A CB -0.146 19.007 19.000 0.255 0.000 0.873 312 A HN 0.454 nan 8.150 nan 0.000 0.492 313 N N -0.203 118.618 118.700 0.202 0.000 2.679 313 N HA 0.111 4.850 4.740 -0.002 0.000 0.240 313 N C -2.822 172.775 175.510 0.145 0.000 1.537 313 N CA -0.526 52.573 53.050 0.081 0.000 0.793 313 N CB 1.109 39.578 38.487 -0.030 0.000 1.391 313 N HN 0.047 nan 8.380 nan 0.000 0.524 314 P HA -0.023 nan 4.420 nan 0.000 0.242 314 P C 0.384 177.790 177.300 0.177 0.000 1.197 314 P CA 1.001 64.240 63.100 0.232 0.000 0.765 314 P CB 0.038 31.878 31.700 0.234 0.000 0.936 315 T N -4.971 109.675 114.554 0.153 0.000 2.887 315 T HA 0.343 4.692 4.350 -0.002 0.000 0.288 315 T C 1.310 176.152 174.700 0.236 0.000 1.021 315 T CA -0.224 61.963 62.100 0.144 0.000 1.000 315 T CB 1.335 70.255 68.868 0.086 0.000 1.034 315 T HN -0.064 nan 8.240 nan 0.000 0.467 316 T N -0.037 114.652 114.554 0.225 0.000 2.759 316 T HA -0.201 4.148 4.350 -0.002 0.000 0.269 316 T C 1.715 176.573 174.700 0.262 0.000 1.042 316 T CA 1.507 63.777 62.100 0.284 0.000 1.140 316 T CB -0.737 68.224 68.868 0.154 0.000 0.864 316 T HN 0.745 nan 8.240 nan 0.000 0.455 317 N N 0.877 119.664 118.700 0.144 0.000 2.223 317 N HA -0.131 4.608 4.740 -0.002 0.000 0.185 317 N C 1.974 177.521 175.510 0.061 0.000 1.016 317 N CA 1.323 54.432 53.050 0.099 0.000 0.863 317 N CB -0.293 38.233 38.487 0.065 0.000 0.983 317 N HN 0.405 nan 8.380 nan 0.000 0.429 318 S N -0.156 115.533 115.700 -0.019 0.000 2.387 318 S HA -0.152 4.317 4.470 -0.002 0.000 0.230 318 S C 1.300 175.700 174.600 -0.333 0.000 1.035 318 S CA 1.161 59.233 58.200 -0.213 0.000 1.014 318 S CB -0.360 62.597 63.200 -0.404 0.000 0.836 318 S HN 0.493 nan 8.310 nan 0.000 0.466 319 Y N 0.611 120.973 120.300 0.103 0.000 2.583 319 Y HA 0.139 4.689 4.550 -0.001 0.000 0.293 319 Y C 2.087 178.036 175.900 0.082 0.000 1.157 319 Y CA 0.370 58.525 58.100 0.092 0.000 1.315 319 Y CB 0.021 38.527 38.460 0.076 0.000 1.021 319 Y HN 0.045 nan 8.280 nan 0.000 0.536 320 K N 0.129 120.623 120.400 0.156 0.000 2.365 320 K HA -0.018 4.302 4.320 -0.002 0.000 0.197 320 K C 2.071 178.714 176.600 0.070 0.000 1.042 320 K CA 0.357 56.713 56.287 0.116 0.000 0.987 320 K CB 0.123 32.685 32.500 0.103 0.000 0.779 320 K HN 0.193 nan 8.250 nan 0.000 0.484 321 R N 0.376 120.912 120.500 0.061 0.000 2.066 321 R HA 0.091 4.430 4.340 -0.002 0.000 0.224 321 R C 0.150 176.510 176.300 0.100 0.000 1.122 321 R CA 0.518 56.651 56.100 0.055 0.000 0.974 321 R CB -0.049 30.294 30.300 0.073 0.000 0.871 321 R HN 0.022 nan 8.270 nan 0.000 0.435 322 L N 3.937 125.228 121.223 0.114 0.000 2.449 322 L HA 0.127 4.466 4.340 -0.002 0.000 0.266 322 L C -0.686 176.283 176.870 0.164 0.000 1.321 322 L CA -0.381 54.553 54.840 0.156 0.000 1.194 322 L CB -0.065 42.091 42.059 0.162 0.000 1.384 322 L HN 0.145 nan 8.230 nan 0.000 0.438 323 V N -0.029 119.984 119.914 0.165 0.000 3.147 323 V HA 0.650 4.769 4.120 -0.002 0.000 0.306 323 V C -2.763 173.376 176.094 0.076 0.000 1.209 323 V CA -2.530 59.862 62.300 0.153 0.000 1.023 323 V CB 1.887 33.823 31.823 0.189 0.000 1.059 323 V HN 0.097 nan 8.190 nan 0.000 0.435 324 P HA 0.476 nan 4.420 nan 0.000 0.269 324 P C 0.952 177.763 177.300 -0.814 0.000 1.215 324 P CA 1.733 64.413 63.100 -0.700 0.000 0.780 324 P CB 0.978 32.456 31.700 -0.369 0.000 0.898 325 G N 0.666 108.570 108.800 -1.493 0.000 2.195 325 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.246 325 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.246 325 G C 0.069 174.513 174.900 -0.760 0.000 0.984 325 G CA -0.179 44.377 45.100 -0.908 0.000 0.633 325 G HN 0.521 nan 8.290 nan 0.000 0.525 326 Y N 0.761 120.971 120.300 -0.150 0.000 2.672 326 Y HA 0.463 5.012 4.550 -0.002 0.000 0.272 326 Y C 1.051 177.010 175.900 0.098 0.000 1.055 326 Y CA -0.195 57.906 58.100 0.001 0.000 1.151 326 Y CB -0.012 38.448 38.460 -0.001 0.000 1.190 326 Y HN 0.395 nan 8.280 nan 0.000 0.574 327 E N -0.766 119.591 120.200 0.261 0.000 2.883 327 E HA -0.245 4.104 4.350 -0.002 0.000 0.271 327 E C 0.072 176.852 176.600 0.299 0.000 1.049 327 E CA 0.607 57.181 56.400 0.290 0.000 0.817 327 E CB -1.385 28.449 29.700 0.223 0.000 1.407 327 E HN 0.427 nan 8.360 nan 0.000 0.434 328 A N 1.101 124.113 122.820 0.321 0.000 2.277 328 A HA 0.560 4.880 4.320 -0.002 0.000 0.318 328 A C -2.482 175.296 177.584 0.324 0.000 1.339 328 A CA -1.406 50.803 52.037 0.287 0.000 0.875 328 A CB 0.753 19.903 19.000 0.250 0.000 1.158 328 A HN -0.135 nan 8.150 nan 0.000 0.514 329 P HA 0.314 nan 4.420 nan 0.000 0.285 329 P C 0.823 178.265 177.300 0.237 0.000 1.259 329 P CA -0.338 62.921 63.100 0.265 0.000 0.794 329 P CB 1.483 33.282 31.700 0.165 0.000 0.940 330 V N -0.659 119.384 119.914 0.215 0.000 3.570 330 V HA 0.221 4.340 4.120 -0.002 0.000 0.257 330 V C 0.720 176.869 176.094 0.092 0.000 1.272 330 V CA 0.420 62.810 62.300 0.149 0.000 1.079 330 V CB -0.584 31.332 31.823 0.155 0.000 0.829 330 V HN 0.250 nan 8.190 nan 0.000 0.454 331 M N 2.241 121.900 119.600 0.098 0.000 2.227 331 M HA 0.299 4.778 4.480 -0.002 0.000 0.349 331 M C -0.348 175.983 176.300 0.052 0.000 1.443 331 M CA -0.476 54.859 55.300 0.057 0.000 1.110 331 M CB 0.545 33.169 32.600 0.039 0.000 1.773 331 M HN 0.157 nan 8.290 nan 0.000 0.463 332 L N 4.147 125.386 121.223 0.027 0.000 2.391 332 L HA 0.388 4.727 4.340 -0.002 0.000 0.249 332 L C 0.315 177.218 176.870 0.055 0.000 1.308 332 L CA -0.005 54.852 54.840 0.029 0.000 1.209 332 L CB -1.645 40.402 42.059 -0.020 0.000 1.401 332 L HN 0.812 nan 8.230 nan 0.000 0.416 333 A N 2.129 124.999 122.820 0.082 0.000 2.564 333 A HA 0.832 5.151 4.320 -0.002 0.000 0.288 333 A C -1.552 176.133 177.584 0.168 0.000 1.164 333 A CA -0.534 51.567 52.037 0.107 0.000 0.712 333 A CB 1.527 20.537 19.000 0.015 0.000 1.303 333 A HN 0.333 nan 8.150 nan 0.000 0.418 334 Y N -1.075 119.175 120.300 -0.084 0.000 2.536 334 Y HA 0.898 5.447 4.550 -0.002 0.000 0.347 334 Y C -0.267 175.553 175.900 -0.134 0.000 1.000 334 Y CA -1.267 56.776 58.100 -0.095 0.000 1.051 334 Y CB 1.531 39.920 38.460 -0.118 0.000 1.259 334 Y HN 1.269 nan 8.280 nan 0.000 0.468 335 S N 0.240 115.878 115.700 -0.104 0.000 2.622 335 S HA 0.622 5.091 4.470 -0.002 0.000 0.275 335 S C -0.517 174.149 174.600 0.109 0.000 1.112 335 S CA -0.123 58.020 58.200 -0.095 0.000 0.837 335 S CB 0.776 63.911 63.200 -0.109 0.000 1.082 335 S HN 1.525 nan 8.310 nan 0.000 0.456 336 A N 2.135 125.087 122.820 0.219 0.000 2.115 336 A HA 0.281 4.600 4.320 -0.002 0.000 0.211 336 A C 1.646 179.251 177.584 0.035 0.000 1.169 336 A CA 1.106 53.211 52.037 0.113 0.000 0.787 336 A CB -0.308 18.722 19.000 0.050 0.000 0.858 336 A HN 0.834 nan 8.150 nan 0.000 0.474 337 R N 1.112 121.633 120.500 0.035 0.000 1.981 337 R HA 0.089 4.428 4.340 -0.002 0.000 0.207 337 R C 0.577 176.864 176.300 -0.023 0.000 1.375 337 R CA 0.950 57.048 56.100 -0.003 0.000 1.068 337 R CB -1.168 29.129 30.300 -0.005 0.000 0.890 337 R HN 0.256 nan 8.270 nan 0.000 0.481 338 N N 0.883 119.560 118.700 -0.037 0.000 2.365 338 N HA -0.062 4.677 4.740 -0.002 0.000 0.265 338 N C -0.477 174.989 175.510 -0.074 0.000 1.288 338 N CA 0.366 53.376 53.050 -0.067 0.000 0.869 338 N CB 0.479 38.917 38.487 -0.082 0.000 1.071 338 N HN 0.390 nan 8.380 nan 0.000 0.480 339 R N 1.776 122.218 120.500 -0.096 0.000 2.586 339 R HA 0.174 4.513 4.340 -0.002 0.000 0.306 339 R C 0.411 176.614 176.300 -0.162 0.000 1.079 339 R CA -0.071 55.973 56.100 -0.093 0.000 1.083 339 R CB 0.248 30.514 30.300 -0.057 0.000 1.306 339 R HN 0.496 nan 8.270 nan 0.000 0.567 340 S N 0.155 115.726 115.700 -0.215 0.000 2.524 340 S HA 0.147 4.617 4.470 -0.002 0.000 0.216 340 S C 0.852 175.387 174.600 -0.107 0.000 0.987 340 S CA -0.247 57.766 58.200 -0.312 0.000 0.909 340 S CB 0.692 63.691 63.200 -0.335 0.000 0.781 340 S HN 0.353 nan 8.310 nan 0.000 0.521 341 A N 2.111 124.893 122.820 -0.064 0.000 2.366 341 A HA 0.504 4.824 4.320 -0.002 0.000 0.272 341 A C 1.305 178.916 177.584 0.044 0.000 1.135 341 A CA -0.339 51.697 52.037 -0.002 0.000 0.804 341 A CB 0.330 19.321 19.000 -0.016 0.000 1.064 341 A HN 0.323 nan 8.150 nan 0.000 0.499 342 S N 1.953 117.715 115.700 0.103 0.000 2.453 342 S HA 0.011 4.480 4.470 -0.002 0.000 0.231 342 S C 0.372 175.068 174.600 0.160 0.000 1.005 342 S CA 0.734 59.040 58.200 0.178 0.000 0.949 342 S CB -0.510 62.868 63.200 0.296 0.000 0.774 342 S HN 0.514 nan 8.310 nan 0.000 0.510 343 I N 1.536 122.189 120.570 0.139 0.000 2.378 343 I HA 0.473 4.642 4.170 -0.002 0.000 0.291 343 I C 0.213 176.381 176.117 0.084 0.000 0.992 343 I CA -0.368 61.002 61.300 0.116 0.000 1.154 343 I CB 1.484 39.571 38.000 0.146 0.000 1.315 343 I HN 0.018 nan 8.210 nan 0.000 0.448 344 R N 5.823 126.344 120.500 0.034 0.000 2.670 344 R HA 0.641 4.980 4.340 -0.002 0.000 0.289 344 R C -1.254 175.052 176.300 0.010 0.000 0.965 344 R CA -0.878 55.234 56.100 0.020 0.000 0.899 344 R CB 1.748 32.038 30.300 -0.016 0.000 1.173 344 R HN 0.430 nan 8.270 nan 0.000 0.456 345 I N 5.581 126.183 120.570 0.053 0.000 2.330 345 I HA 0.272 4.441 4.170 -0.002 0.000 0.286 345 I C -2.053 174.061 176.117 -0.004 0.000 1.025 345 I CA -2.851 58.477 61.300 0.046 0.000 1.197 345 I CB 1.004 39.105 38.000 0.169 0.000 1.358 345 I HN 0.318 nan 8.210 nan 0.000 0.467 346 P HA 0.113 nan 4.420 nan 0.000 0.271 346 P C -0.272 177.001 177.300 -0.044 0.000 1.220 346 P CA -0.052 63.010 63.100 -0.062 0.000 0.768 346 P CB 1.231 32.864 31.700 -0.113 0.000 0.848 347 V N 4.922 124.815 119.914 -0.035 0.000 2.546 347 V HA 0.372 4.491 4.120 -0.002 0.000 0.284 347 V C 0.702 176.775 176.094 -0.036 0.000 1.050 347 V CA -0.187 62.087 62.300 -0.044 0.000 0.981 347 V CB 1.429 33.222 31.823 -0.050 0.000 0.990 347 V HN 0.503 nan 8.190 nan 0.000 0.474 348 V N 3.851 123.741 119.914 -0.039 0.000 2.924 348 V HA 0.688 4.807 4.120 -0.002 0.000 0.300 348 V C 0.720 176.796 176.094 -0.031 0.000 1.227 348 V CA 0.167 62.449 62.300 -0.031 0.000 0.954 348 V CB 1.800 33.606 31.823 -0.028 0.000 1.055 348 V HN 1.007 nan 8.190 nan 0.000 0.429 349 A N 4.739 127.544 122.820 -0.025 0.000 1.941 349 A HA -0.129 4.190 4.320 -0.002 0.000 0.220 349 A C 1.566 179.135 177.584 -0.024 0.000 1.407 349 A CA 2.587 54.610 52.037 -0.023 0.000 0.766 349 A CB -1.348 17.642 19.000 -0.017 0.000 0.838 349 A HN 2.066 nan 8.150 nan 0.000 0.482 350 S N -0.395 115.292 115.700 -0.021 0.000 2.617 350 S HA 0.328 4.797 4.470 -0.002 0.000 0.255 350 S C -1.254 173.331 174.600 -0.026 0.000 1.318 350 S CA -0.254 57.934 58.200 -0.020 0.000 0.978 350 S CB 0.307 63.497 63.200 -0.016 0.000 0.961 350 S HN 0.463 nan 8.310 nan 0.000 0.582 351 P HA 0.161 nan 4.420 nan 0.000 0.238 351 P C 0.855 178.137 177.300 -0.031 0.000 1.183 351 P CA 0.317 63.403 63.100 -0.024 0.000 0.813 351 P CB 0.118 31.808 31.700 -0.016 0.000 0.944 352 K N 0.862 121.243 120.400 -0.031 0.000 2.218 352 K HA -0.048 4.271 4.320 -0.002 0.000 0.205 352 K C 1.731 178.286 176.600 -0.076 0.000 1.046 352 K CA 1.395 57.657 56.287 -0.042 0.000 0.933 352 K CB -0.730 31.755 32.500 -0.025 0.000 0.728 352 K HN 0.140 nan 8.250 nan 0.000 0.454 353 A N 0.767 123.544 122.820 -0.072 0.000 2.465 353 A HA 0.128 4.447 4.320 -0.002 0.000 0.255 353 A C 0.545 178.065 177.584 -0.106 0.000 1.274 353 A CA -0.367 51.609 52.037 -0.103 0.000 0.920 353 A CB 0.058 19.018 19.000 -0.066 0.000 1.033 353 A HN 0.013 nan 8.150 nan 0.000 0.516 354 R N 1.578 122.030 120.500 -0.079 0.000 2.590 354 R HA 0.447 4.786 4.340 -0.002 0.000 0.274 354 R C 0.519 176.775 176.300 -0.075 0.000 1.061 354 R CA 0.671 56.739 56.100 -0.053 0.000 1.081 354 R CB 0.168 30.463 30.300 -0.009 0.000 0.984 354 R HN 0.726 nan 8.270 nan 0.000 0.448 355 R N 2.613 123.075 120.500 -0.063 0.000 2.944 355 R HA 0.425 4.764 4.340 -0.002 0.000 0.270 355 R C -1.182 175.079 176.300 -0.065 0.000 0.989 355 R CA -0.937 55.105 56.100 -0.096 0.000 0.853 355 R CB 0.386 30.523 30.300 -0.273 0.000 1.430 355 R HN 0.506 nan 8.270 nan 0.000 0.450 356 I N -2.446 118.055 120.570 -0.115 0.000 2.892 356 I HA 0.645 4.814 4.170 -0.002 0.000 0.306 356 I C -1.064 174.912 176.117 -0.235 0.000 1.078 356 I CA -0.855 60.380 61.300 -0.108 0.000 1.032 356 I CB 2.444 40.450 38.000 0.010 0.000 1.229 356 I HN 0.752 nan 8.210 nan 0.000 0.435 357 E N 3.766 123.848 120.200 -0.196 0.000 2.220 357 E HA 0.468 4.817 4.350 -0.002 0.000 0.256 357 E C -1.819 174.764 176.600 -0.027 0.000 0.881 357 E CA -0.730 55.581 56.400 -0.148 0.000 0.766 357 E CB 2.146 31.714 29.700 -0.221 0.000 1.187 357 E HN 0.614 nan 8.360 nan 0.000 0.419 358 V N 6.460 126.367 119.914 -0.012 0.000 2.334 358 V HA 0.206 4.325 4.120 -0.002 0.000 0.267 358 V C 1.364 177.393 176.094 -0.108 0.000 1.040 358 V CA -0.262 62.006 62.300 -0.055 0.000 0.866 358 V CB 0.848 32.597 31.823 -0.123 0.000 1.019 358 V HN 0.719 nan 8.190 nan 0.000 0.468 359 R N 4.144 124.608 120.500 -0.060 0.000 2.193 359 R HA -0.054 4.285 4.340 -0.002 0.000 0.213 359 R C 1.812 178.158 176.300 0.076 0.000 1.055 359 R CA 1.317 57.367 56.100 -0.084 0.000 0.995 359 R CB -0.052 30.099 30.300 -0.248 0.000 0.893 359 R HN 0.765 nan 8.270 nan 0.000 0.459 360 F N -0.199 119.831 119.950 0.132 0.000 2.407 360 F HA 0.359 4.885 4.527 -0.001 0.000 0.299 360 F C -1.537 174.358 175.800 0.158 0.000 1.097 360 F CA -1.239 56.848 58.000 0.144 0.000 1.422 360 F CB -1.638 37.437 39.000 0.124 0.000 1.067 360 F HN -0.152 nan 8.300 nan 0.000 0.539 361 P HA 0.040 nan 4.420 nan 0.000 0.265 361 P C -0.806 176.570 177.300 0.128 0.000 1.187 361 P CA 0.412 63.528 63.100 0.026 0.000 0.766 361 P CB 0.676 32.345 31.700 -0.052 0.000 0.820 362 D N 2.522 122.999 120.400 0.129 0.000 2.497 362 D HA 0.372 5.011 4.640 -0.002 0.000 0.243 362 D C -2.231 174.133 176.300 0.107 0.000 1.039 362 D CA -1.991 52.082 54.000 0.121 0.000 1.052 362 D CB -0.321 40.547 40.800 0.114 0.000 1.344 362 D HN -0.008 nan 8.370 nan 0.000 0.553 363 P HA -0.101 nan 4.420 nan 0.000 0.216 363 P C 1.227 178.563 177.300 0.060 0.000 1.150 363 P CA 2.243 65.410 63.100 0.113 0.000 0.837 363 P CB -0.151 31.724 31.700 0.291 0.000 0.786 364 A N -0.464 122.419 122.820 0.105 0.000 2.125 364 A HA 0.076 4.395 4.320 -0.002 0.000 0.219 364 A C 1.311 178.935 177.584 0.067 0.000 1.156 364 A CA 0.878 52.970 52.037 0.090 0.000 0.671 364 A CB -1.339 17.723 19.000 0.103 0.000 0.794 364 A HN 0.254 nan 8.150 nan 0.000 0.459 365 A N 0.656 123.514 122.820 0.063 0.000 2.498 365 A HA 0.303 4.622 4.320 -0.002 0.000 0.239 365 A C 0.504 178.086 177.584 -0.002 0.000 1.068 365 A CA -0.296 51.782 52.037 0.068 0.000 0.766 365 A CB -0.097 18.951 19.000 0.081 0.000 1.003 365 A HN 0.409 nan 8.150 nan 0.000 0.497 366 N N 3.021 121.748 118.700 0.045 0.000 2.405 366 N HA 0.125 4.864 4.740 -0.002 0.000 0.260 366 N C -1.833 173.557 175.510 -0.200 0.000 1.152 366 N CA -1.825 51.224 53.050 -0.002 0.000 0.948 366 N CB 0.822 39.403 38.487 0.157 0.000 1.111 366 N HN 0.195 nan 8.380 nan 0.000 0.485 367 P HA -0.214 nan 4.420 nan 0.000 0.214 367 P C 0.708 177.304 177.300 -1.173 0.000 1.172 367 P CA 1.872 64.306 63.100 -1.110 0.000 0.925 367 P CB -0.077 30.914 31.700 -1.181 0.000 0.793 368 Y N -0.858 119.131 120.300 -0.519 0.000 2.014 368 Y HA -0.238 4.311 4.550 -0.002 0.000 0.272 368 Y C 2.526 178.341 175.900 -0.141 0.000 1.164 368 Y CA 0.995 58.919 58.100 -0.293 0.000 1.114 368 Y CB -1.443 36.933 38.460 -0.140 0.000 0.961 368 Y HN -0.144 nan 8.280 nan 0.000 0.489 369 L N -0.999 120.299 121.223 0.125 0.000 2.012 369 L HA -0.299 4.040 4.340 -0.002 0.000 0.210 369 L C 2.797 179.760 176.870 0.156 0.000 1.073 369 L CA 1.495 56.449 54.840 0.189 0.000 0.748 369 L CB -1.108 41.044 42.059 0.155 0.000 0.891 369 L HN 0.508 nan 8.230 nan 0.000 0.431 370 C N 0.430 119.772 119.300 0.070 0.000 2.413 370 C HA -0.235 4.224 4.460 -0.002 0.000 0.277 370 C C 2.804 177.997 174.990 0.338 0.000 1.228 370 C CA 0.795 59.911 59.018 0.164 0.000 1.731 370 C CB -1.049 26.767 27.740 0.126 0.000 2.042 370 C HN 0.426 nan 8.230 nan 0.000 0.468 371 F N 1.300 121.227 119.950 -0.039 0.000 2.095 371 F HA -0.155 4.371 4.527 -0.002 0.000 0.298 371 F C 2.778 178.601 175.800 0.039 0.000 1.104 371 F CA 0.970 58.836 58.000 -0.224 0.000 1.232 371 F CB -0.833 37.669 39.000 -0.829 0.000 0.987 371 F HN 0.362 nan 8.300 nan 0.000 0.475 372 A N 0.641 123.629 122.820 0.280 0.000 1.873 372 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 372 A C 2.374 180.138 177.584 0.301 0.000 1.193 372 A CA 2.145 54.356 52.037 0.291 0.000 0.629 372 A CB -1.352 17.836 19.000 0.313 0.000 0.826 372 A HN 0.369 nan 8.150 nan 0.000 0.447 373 A N -0.999 121.971 122.820 0.251 0.000 1.917 373 A HA -0.099 4.220 4.320 -0.002 0.000 0.219 373 A C 2.066 179.837 177.584 0.312 0.000 1.182 373 A CA 1.923 54.060 52.037 0.168 0.000 0.633 373 A CB -0.568 18.488 19.000 0.094 0.000 0.819 373 A HN 0.424 nan 8.150 nan 0.000 0.448 374 L N -0.551 120.887 121.223 0.359 0.000 2.017 374 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 374 L C 2.462 179.518 176.870 0.308 0.000 1.073 374 L CA 1.537 56.597 54.840 0.368 0.000 0.745 374 L CB -1.042 41.312 42.059 0.491 0.000 0.894 374 L HN 0.476 nan 8.230 nan 0.000 0.432 375 L N -1.061 120.427 121.223 0.441 0.000 2.017 375 L HA -0.232 4.107 4.340 -0.002 0.000 0.208 375 L C 2.420 179.422 176.870 0.220 0.000 1.073 375 L CA 1.770 56.855 54.840 0.409 0.000 0.745 375 L CB -0.342 42.004 42.059 0.479 0.000 0.894 375 L HN 0.284 nan 8.230 nan 0.000 0.432 376 M N -0.305 119.429 119.600 0.223 0.000 2.213 376 M HA -0.121 4.358 4.480 -0.002 0.000 0.263 376 M C 2.368 178.853 176.300 0.309 0.000 1.062 376 M CA 1.599 57.014 55.300 0.191 0.000 1.105 376 M CB -1.471 31.160 32.600 0.052 0.000 1.385 376 M HN 0.370 nan 8.290 nan 0.000 0.417 377 A N 0.092 123.106 122.820 0.323 0.000 2.016 377 A HA 0.142 4.462 4.320 -0.002 0.000 0.217 377 A C 2.419 179.952 177.584 -0.085 0.000 1.162 377 A CA 1.532 53.654 52.037 0.142 0.000 0.662 377 A CB -1.115 17.942 19.000 0.095 0.000 0.812 377 A HN 0.496 nan 8.150 nan 0.000 0.450 378 G N -0.067 108.498 108.800 -0.392 0.000 2.394 378 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.215 378 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.215 378 G C 1.517 176.236 174.900 -0.303 0.000 1.165 378 G CA 0.877 45.345 45.100 -1.053 0.000 0.784 378 G HN 0.403 nan 8.290 nan 0.000 0.535 379 L N 0.517 121.730 121.223 -0.017 0.000 2.046 379 L HA -0.073 4.266 4.340 -0.002 0.000 0.208 379 L C 2.536 179.492 176.870 0.142 0.000 1.077 379 L CA 1.495 56.439 54.840 0.174 0.000 0.747 379 L CB -0.401 41.843 42.059 0.307 0.000 0.896 379 L HN 0.266 nan 8.230 nan 0.000 0.432 380 D N 0.298 120.781 120.400 0.138 0.000 2.218 380 D HA -0.145 4.494 4.640 -0.002 0.000 0.204 380 D C 1.955 178.288 176.300 0.055 0.000 0.976 380 D CA 1.321 55.405 54.000 0.140 0.000 0.853 380 D CB 0.256 41.191 40.800 0.224 0.000 0.939 380 D HN 0.338 nan 8.370 nan 0.000 0.481 381 G N 0.642 109.444 108.800 0.004 0.000 2.448 381 G HA2 -0.103 3.857 3.960 -0.002 0.000 0.218 381 G HA3 -0.103 3.857 3.960 -0.002 0.000 0.218 381 G C 1.855 176.733 174.900 -0.037 0.000 1.135 381 G CA 0.063 45.141 45.100 -0.037 0.000 0.784 381 G HN 0.283 nan 8.290 nan 0.000 0.543 382 I N -0.002 120.578 120.570 0.016 0.000 2.235 382 I HA -0.052 4.118 4.170 -0.002 0.000 0.241 382 I C 2.772 178.813 176.117 -0.127 0.000 1.085 382 I CA 0.862 62.160 61.300 -0.003 0.000 1.378 382 I CB -0.108 37.974 38.000 0.137 0.000 1.076 382 I HN 0.054 nan 8.210 nan 0.000 0.415 383 K N 0.882 121.264 120.400 -0.031 0.000 2.001 383 K HA -0.190 4.129 4.320 -0.002 0.000 0.214 383 K C 1.282 177.821 176.600 -0.101 0.000 1.050 383 K CA 1.767 58.034 56.287 -0.034 0.000 0.934 383 K CB -0.397 32.124 32.500 0.036 0.000 0.718 383 K HN 0.429 nan 8.250 nan 0.000 0.443 384 N N 1.394 120.034 118.700 -0.099 0.000 2.421 384 N HA -0.009 4.730 4.740 -0.002 0.000 0.201 384 N C -0.831 174.537 175.510 -0.236 0.000 1.198 384 N CA -0.054 52.924 53.050 -0.120 0.000 0.838 384 N CB 0.283 38.738 38.487 -0.053 0.000 1.011 384 N HN 0.076 nan 8.380 nan 0.000 0.463 385 K N 1.199 121.300 120.400 -0.498 0.000 3.356 385 K HA -0.194 4.125 4.320 -0.002 0.000 0.270 385 K C -0.288 176.078 176.600 -0.389 0.000 0.901 385 K CA 0.736 56.400 56.287 -1.038 0.000 0.688 385 K CB -1.647 30.426 32.500 -0.711 0.000 1.460 385 K HN 0.487 nan 8.250 nan 0.000 0.458 386 I N 1.729 122.208 120.570 -0.152 0.000 2.421 386 I HA 0.008 4.177 4.170 -0.002 0.000 0.291 386 I C 1.320 177.571 176.117 0.225 0.000 1.089 386 I CA -0.130 61.197 61.300 0.045 0.000 1.354 386 I CB 0.127 38.101 38.000 -0.043 0.000 1.413 386 I HN 0.130 nan 8.210 nan 0.000 0.513 387 H N 9.587 128.743 119.070 0.142 0.000 2.767 387 H HA 0.157 4.712 4.556 -0.002 0.000 0.316 387 H C -1.433 173.893 175.328 -0.003 0.000 1.059 387 H CA -1.244 54.863 56.048 0.098 0.000 1.461 387 H CB 1.758 31.567 29.762 0.080 0.000 1.475 387 H HN 0.445 nan 8.280 nan 0.000 0.531 388 P HA 0.056 nan 4.420 nan 0.000 0.242 388 P C 0.722 178.039 177.300 0.029 0.000 1.197 388 P CA 0.806 63.754 63.100 -0.253 0.000 0.765 388 P CB 0.494 31.808 31.700 -0.644 0.000 0.936 389 G N 0.955 109.895 108.800 0.233 0.000 2.598 389 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.244 389 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.244 389 G C -0.721 174.343 174.900 0.273 0.000 1.302 389 G CA -0.529 44.743 45.100 0.287 0.000 0.903 389 G HN 0.233 nan 8.290 nan 0.000 0.575 390 E N 1.402 121.676 120.200 0.123 0.000 2.266 390 E HA 0.495 4.844 4.350 -0.002 0.000 0.277 390 E C -1.999 174.443 176.600 -0.263 0.000 1.018 390 E CA -1.553 54.834 56.400 -0.021 0.000 0.840 390 E CB 0.888 30.566 29.700 -0.037 0.000 1.082 390 E HN 0.277 nan 8.360 nan 0.000 0.395 391 P HA 0.077 nan 4.420 nan 0.000 0.269 391 P C -0.302 176.688 177.300 -0.517 0.000 1.209 391 P CA -0.009 62.418 63.100 -1.121 0.000 0.776 391 P CB 0.466 31.287 31.700 -1.467 0.000 0.876 392 M N 3.050 122.397 119.600 -0.423 0.000 2.108 392 M HA 0.109 4.589 4.480 -0.002 0.000 0.347 392 M C 0.205 176.412 176.300 -0.156 0.000 1.326 392 M CA 0.598 55.770 55.300 -0.213 0.000 1.126 392 M CB 0.022 32.532 32.600 -0.151 0.000 1.606 392 M HN 0.282 nan 8.290 nan 0.000 0.462 393 D N 1.568 121.905 120.400 -0.104 0.000 2.571 393 D HA 0.123 4.762 4.640 -0.002 0.000 0.239 393 D C 0.737 177.007 176.300 -0.050 0.000 1.267 393 D CA -0.044 53.922 54.000 -0.057 0.000 0.823 393 D CB 1.393 42.181 40.800 -0.020 0.000 1.056 393 D HN 0.362 nan 8.370 nan 0.000 0.494 394 K N 0.791 121.155 120.400 -0.060 0.000 2.894 394 K HA 0.275 4.595 4.320 -0.002 0.000 0.325 394 K C 0.257 176.824 176.600 -0.055 0.000 0.984 394 K CA -0.319 55.938 56.287 -0.050 0.000 1.266 394 K CB 0.261 32.734 32.500 -0.046 0.000 1.423 394 K HN -0.086 nan 8.250 nan 0.000 0.614 395 N N 0.175 118.845 118.700 -0.050 0.000 2.508 395 N HA 0.150 4.889 4.740 -0.002 0.000 0.285 395 N C 0.866 176.325 175.510 -0.084 0.000 1.144 395 N CA -0.274 52.743 53.050 -0.054 0.000 0.978 395 N CB 0.862 39.330 38.487 -0.031 0.000 1.180 395 N HN 0.342 nan 8.380 nan 0.000 0.484 396 L N -0.039 121.117 121.223 -0.113 0.000 1.877 396 L HA -0.069 4.270 4.340 -0.002 0.000 0.239 396 L C 0.855 177.578 176.870 -0.246 0.000 1.081 396 L CA 1.037 55.736 54.840 -0.235 0.000 0.878 396 L CB -0.692 41.240 42.059 -0.211 0.000 0.909 396 L HN 0.593 nan 8.230 nan 0.000 0.434 397 Y N -1.137 119.164 120.300 0.001 0.000 2.222 397 Y HA 0.071 4.620 4.550 -0.001 0.000 0.290 397 Y C 0.928 176.835 175.900 0.012 0.000 1.123 397 Y CA 0.866 58.972 58.100 0.009 0.000 1.120 397 Y CB 0.248 38.711 38.460 0.004 0.000 1.060 397 Y HN 0.404 nan 8.280 nan 0.000 0.508 398 D N -0.108 120.396 120.400 0.173 0.000 2.749 398 D HA 0.143 4.782 4.640 -0.002 0.000 0.338 398 D C 0.438 176.773 176.300 0.058 0.000 1.236 398 D CA 0.082 54.141 54.000 0.098 0.000 0.845 398 D CB 0.301 41.153 40.800 0.085 0.000 1.080 398 D HN 0.095 nan 8.370 nan 0.000 0.497 399 L N 0.651 121.900 121.223 0.043 0.000 2.500 399 L HA 0.368 4.707 4.340 -0.002 0.000 0.219 399 L C -1.120 175.761 176.870 0.017 0.000 1.057 399 L CA 0.367 55.221 54.840 0.023 0.000 0.854 399 L CB -0.954 41.111 42.059 0.010 0.000 1.078 399 L HN 0.034 nan 8.230 nan 0.000 0.480 400 P HA -0.113 nan 4.420 nan 0.000 0.213 400 P C -1.704 175.605 177.300 0.015 0.000 1.176 400 P CA 1.417 64.525 63.100 0.014 0.000 0.919 400 P CB -1.464 30.247 31.700 0.018 0.000 0.791 401 P HA -0.074 nan 4.420 nan 0.000 0.233 401 P C 0.635 177.943 177.300 0.013 0.000 1.576 401 P CA 0.718 63.829 63.100 0.018 0.000 0.962 401 P CB -1.153 30.560 31.700 0.022 0.000 1.859 402 E N 0.475 120.680 120.200 0.009 0.000 2.415 402 E HA -0.065 4.284 4.350 -0.002 0.000 0.197 402 E C 0.815 177.418 176.600 0.004 0.000 1.007 402 E CA 0.615 57.019 56.400 0.006 0.000 0.890 402 E CB 0.298 30.000 29.700 0.003 0.000 0.891 402 E HN 0.356 nan 8.360 nan 0.000 0.496 403 E N 0.445 120.648 120.200 0.004 0.000 3.085 403 E HA 0.296 4.645 4.350 -0.002 0.000 0.179 403 E C -0.714 175.889 176.600 0.005 0.000 0.951 403 E CA 0.319 56.720 56.400 0.003 0.000 1.326 403 E CB 0.629 30.329 29.700 0.000 0.000 1.043 403 E HN 0.231 nan 8.360 nan 0.000 0.457 404 A N 2.318 125.142 122.820 0.008 0.000 2.046 404 A HA -0.205 4.114 4.320 -0.002 0.000 0.265 404 A C -0.015 177.575 177.584 0.010 0.000 1.343 404 A CA 0.802 52.845 52.037 0.011 0.000 0.749 404 A CB -0.935 18.071 19.000 0.010 0.000 1.171 404 A HN 0.190 nan 8.150 nan 0.000 0.316 405 K N 1.063 121.469 120.400 0.011 0.000 2.419 405 K HA 0.128 4.447 4.320 -0.002 0.000 0.282 405 K C 0.600 177.207 176.600 0.012 0.000 1.056 405 K CA 0.510 56.802 56.287 0.008 0.000 1.035 405 K CB 0.403 32.907 32.500 0.006 0.000 0.921 405 K HN 0.783 nan 8.250 nan 0.000 0.472 406 E N 3.285 123.491 120.200 0.009 0.000 3.012 406 E HA 0.152 4.501 4.350 -0.002 0.000 0.228 406 E C 0.540 177.143 176.600 0.006 0.000 1.184 406 E CA -0.393 56.012 56.400 0.009 0.000 1.407 406 E CB -0.752 28.952 29.700 0.007 0.000 1.438 406 E HN 0.504 nan 8.360 nan 0.000 0.435 407 I N -2.068 118.506 120.570 0.006 0.000 2.945 407 I HA 0.444 4.613 4.170 -0.002 0.000 0.292 407 I C -1.725 174.394 176.117 0.002 0.000 1.093 407 I CA -2.514 58.787 61.300 0.003 0.000 1.336 407 I CB 0.131 38.132 38.000 0.002 0.000 1.435 407 I HN -0.043 nan 8.210 nan 0.000 0.593 408 P HA 0.005 nan 4.420 nan 0.000 0.264 408 P C -1.221 176.071 177.300 -0.012 0.000 1.179 408 P CA 0.384 63.476 63.100 -0.013 0.000 0.763 408 P CB 0.689 32.375 31.700 -0.023 0.000 0.806 409 Q N 0.233 120.021 119.800 -0.020 0.000 2.456 409 Q HA 0.409 4.748 4.340 -0.002 0.000 0.284 409 Q C -0.379 175.590 176.000 -0.052 0.000 1.061 409 Q CA -1.272 54.519 55.803 -0.020 0.000 0.799 409 Q CB 2.508 31.253 28.738 0.012 0.000 1.445 409 Q HN 0.399 nan 8.270 nan 0.000 0.411 410 V N -0.509 119.356 119.914 -0.081 0.000 3.287 410 V HA 0.460 4.579 4.120 -0.002 0.000 0.306 410 V C 0.361 176.451 176.094 -0.007 0.000 1.103 410 V CA -0.486 61.737 62.300 -0.129 0.000 1.159 410 V CB 0.046 31.754 31.823 -0.190 0.000 1.036 410 V HN 0.866 nan 8.190 nan 0.000 0.487 411 A N 2.811 125.649 122.820 0.031 0.000 2.565 411 A HA 0.425 4.744 4.320 -0.002 0.000 0.237 411 A C 1.539 179.158 177.584 0.059 0.000 1.053 411 A CA 0.428 52.493 52.037 0.047 0.000 0.755 411 A CB -0.281 18.758 19.000 0.065 0.000 0.980 411 A HN 1.751 nan 8.150 nan 0.000 0.506 412 G N 1.076 109.855 108.800 -0.034 0.000 2.464 412 G HA2 0.247 4.207 3.960 -0.002 0.000 0.217 412 G HA3 0.247 4.207 3.960 -0.002 0.000 0.217 412 G C 0.807 175.595 174.900 -0.187 0.000 1.138 412 G CA 1.231 46.313 45.100 -0.029 0.000 0.793 412 G HN 1.375 nan 8.290 nan 0.000 0.539 413 S N -1.560 113.864 115.700 -0.460 0.000 2.851 413 S HA 0.548 5.017 4.470 -0.002 0.000 0.313 413 S C 0.535 174.426 174.600 -1.180 0.000 1.163 413 S CA -0.516 57.250 58.200 -0.723 0.000 0.850 413 S CB 1.322 64.344 63.200 -0.297 0.000 1.245 413 S HN 0.029 nan 8.310 nan 0.000 0.558 414 L N 1.000 121.788 121.223 -0.725 0.000 2.168 414 L HA 0.360 4.699 4.340 -0.002 0.000 0.203 414 L C 2.488 179.289 176.870 -0.116 0.000 1.078 414 L CA 1.797 56.455 54.840 -0.304 0.000 0.780 414 L CB -0.951 41.142 42.059 0.056 0.000 0.939 414 L HN 0.988 nan 8.230 nan 0.000 0.451 415 E N -0.293 119.845 120.200 -0.104 0.000 2.097 415 E HA -0.334 4.015 4.350 -0.002 0.000 0.196 415 E C 1.986 178.560 176.600 -0.043 0.000 1.000 415 E CA 1.770 58.143 56.400 -0.045 0.000 0.804 415 E CB -0.076 29.598 29.700 -0.044 0.000 0.740 415 E HN 0.672 nan 8.360 nan 0.000 0.454 416 E N -0.011 120.135 120.200 -0.090 0.000 2.005 416 E HA -0.235 4.114 4.350 -0.002 0.000 0.198 416 E C 2.024 178.610 176.600 -0.023 0.000 1.010 416 E CA 1.346 57.707 56.400 -0.065 0.000 0.825 416 E CB -0.322 29.317 29.700 -0.102 0.000 0.769 416 E HN 0.315 nan 8.360 nan 0.000 0.456 417 A N 0.989 123.793 122.820 -0.027 0.000 1.971 417 A HA -0.233 4.086 4.320 -0.002 0.000 0.222 417 A C 2.249 179.890 177.584 0.094 0.000 1.182 417 A CA 1.724 53.805 52.037 0.074 0.000 0.649 417 A CB -0.813 18.304 19.000 0.194 0.000 0.818 417 A HN 0.377 nan 8.150 nan 0.000 0.458 418 L N -0.380 120.893 121.223 0.083 0.000 1.993 418 L HA -0.190 4.149 4.340 -0.002 0.000 0.206 418 L C 2.717 179.628 176.870 0.069 0.000 1.074 418 L CA 1.592 56.493 54.840 0.102 0.000 0.746 418 L CB -0.763 41.355 42.059 0.097 0.000 0.896 418 L HN 0.675 nan 8.230 nan 0.000 0.435 419 N N 0.825 119.551 118.700 0.044 0.000 2.132 419 N HA -0.250 4.489 4.740 -0.002 0.000 0.191 419 N C 1.723 177.254 175.510 0.036 0.000 1.015 419 N CA 1.740 54.810 53.050 0.033 0.000 0.864 419 N CB 0.107 38.605 38.487 0.018 0.000 1.006 419 N HN 0.341 nan 8.380 nan 0.000 0.430 420 A N 1.557 124.402 122.820 0.041 0.000 1.877 420 A HA -0.108 4.211 4.320 -0.002 0.000 0.216 420 A C 2.308 179.930 177.584 0.064 0.000 1.186 420 A CA 1.280 53.347 52.037 0.050 0.000 0.620 420 A CB -0.892 18.139 19.000 0.052 0.000 0.822 420 A HN 0.398 nan 8.150 nan 0.000 0.443 421 L N 0.141 121.401 121.223 0.061 0.000 2.191 421 L HA -0.160 4.179 4.340 -0.002 0.000 0.212 421 L C 1.879 178.755 176.870 0.010 0.000 1.103 421 L CA 2.681 57.540 54.840 0.032 0.000 0.769 421 L CB -0.536 41.526 42.059 0.005 0.000 0.908 421 L HN 0.469 nan 8.230 nan 0.000 0.438 422 D N -0.331 120.087 120.400 0.029 0.000 2.088 422 D HA -0.220 4.419 4.640 -0.002 0.000 0.191 422 D C 2.020 178.333 176.300 0.020 0.000 0.992 422 D CA 2.335 56.350 54.000 0.024 0.000 0.831 422 D CB -0.237 40.583 40.800 0.033 0.000 0.973 422 D HN 0.428 nan 8.370 nan 0.000 0.447 423 L N 0.014 121.257 121.223 0.032 0.000 1.937 423 L HA -0.132 4.207 4.340 -0.002 0.000 0.213 423 L C 1.862 178.764 176.870 0.053 0.000 1.077 423 L CA 1.403 56.266 54.840 0.037 0.000 0.758 423 L CB -0.904 41.179 42.059 0.039 0.000 0.888 423 L HN 0.064 nan 8.230 nan 0.000 0.433 424 D N 0.526 120.977 120.400 0.085 0.000 2.489 424 D HA -0.109 4.530 4.640 -0.002 0.000 0.264 424 D C 1.791 178.190 176.300 0.166 0.000 1.294 424 D CA 0.122 54.212 54.000 0.151 0.000 0.938 424 D CB 0.005 40.922 40.800 0.194 0.000 0.985 424 D HN 0.287 nan 8.370 nan 0.000 0.492 425 R N -0.581 119.939 120.500 0.033 0.000 2.280 425 R HA -0.012 4.327 4.340 -0.002 0.000 0.207 425 R C 1.237 177.448 176.300 -0.148 0.000 1.043 425 R CA 0.343 56.379 56.100 -0.107 0.000 1.006 425 R CB -0.049 30.193 30.300 -0.096 0.000 0.885 425 R HN -0.016 nan 8.270 nan 0.000 0.467 426 E N 1.748 121.945 120.200 -0.005 0.000 2.058 426 E HA -0.213 4.136 4.350 -0.002 0.000 0.194 426 E C 1.756 178.332 176.600 -0.039 0.000 0.997 426 E CA 1.740 58.140 56.400 0.000 0.000 0.801 426 E CB -0.448 29.288 29.700 0.061 0.000 0.746 426 E HN 0.675 nan 8.360 nan 0.000 0.450 427 F N -0.413 119.412 119.950 -0.208 0.000 2.408 427 F HA -0.083 4.443 4.527 -0.002 0.000 0.300 427 F C 1.730 177.391 175.800 -0.232 0.000 1.090 427 F CA 0.388 58.240 58.000 -0.246 0.000 1.427 427 F CB -0.140 38.575 39.000 -0.474 0.000 1.070 427 F HN -0.073 nan 8.300 nan 0.000 0.549 428 L N 1.120 121.730 121.223 -1.023 0.000 2.209 428 L HA 0.059 4.398 4.340 -0.002 0.000 0.207 428 L C 2.145 178.853 176.870 -0.270 0.000 1.094 428 L CA 1.186 55.533 54.840 -0.821 0.000 0.790 428 L CB -1.165 40.203 42.059 -1.152 0.000 0.932 428 L HN 0.156 nan 8.230 nan 0.000 0.447 429 K N 0.005 120.278 120.400 -0.211 0.000 2.365 429 K HA 0.096 4.415 4.320 -0.002 0.000 0.199 429 K C 1.006 177.561 176.600 -0.075 0.000 1.045 429 K CA 0.342 56.582 56.287 -0.079 0.000 0.962 429 K CB -0.142 32.324 32.500 -0.057 0.000 0.759 429 K HN 0.241 nan 8.250 nan 0.000 0.469 430 A N 0.910 123.658 122.820 -0.119 0.000 2.555 430 A HA 0.278 4.597 4.320 -0.002 0.000 0.233 430 A C 1.373 178.863 177.584 -0.158 0.000 1.060 430 A CA 0.721 52.707 52.037 -0.084 0.000 0.759 430 A CB -0.598 18.333 19.000 -0.115 0.000 0.995 430 A HN 0.535 nan 8.150 nan 0.000 0.506 431 G N 0.619 109.506 108.800 0.144 0.000 2.200 431 G HA2 0.096 4.055 3.960 -0.002 0.000 0.267 431 G HA3 0.096 4.055 3.960 -0.002 0.000 0.267 431 G C 1.713 176.666 174.900 0.088 0.000 0.993 431 G CA 1.233 46.508 45.100 0.293 0.000 0.701 431 G HN 2.852 nan 8.290 nan 0.000 0.524 432 G N -2.374 106.434 108.800 0.015 0.000 2.225 432 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.267 432 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.267 432 G C 1.270 176.131 174.900 -0.066 0.000 1.024 432 G CA 1.068 46.158 45.100 -0.017 0.000 0.784 432 G HN 1.419 nan 8.290 nan 0.000 0.507 433 V N -1.109 118.745 119.914 -0.100 0.000 2.229 433 V HA 0.181 4.300 4.120 -0.002 0.000 0.243 433 V C 1.424 177.348 176.094 -0.284 0.000 1.042 433 V CA 1.695 63.889 62.300 -0.176 0.000 1.000 433 V CB -0.346 31.383 31.823 -0.157 0.000 0.637 433 V HN 0.320 nan 8.190 nan 0.000 0.446 434 F N 0.192 120.028 119.950 -0.189 0.000 2.421 434 F HA 0.502 5.028 4.527 -0.001 0.000 0.337 434 F C 0.582 176.292 175.800 -0.150 0.000 1.105 434 F CA -0.422 57.469 58.000 -0.181 0.000 1.049 434 F CB 1.569 40.430 39.000 -0.231 0.000 1.139 434 F HN 0.039 nan 8.300 nan 0.000 0.479 435 T N -1.261 113.309 114.554 0.028 0.000 2.952 435 T HA 0.260 4.609 4.350 -0.002 0.000 0.286 435 T C 0.690 175.403 174.700 0.022 0.000 1.024 435 T CA -0.826 61.272 62.100 -0.004 0.000 1.029 435 T CB 1.460 70.296 68.868 -0.054 0.000 1.094 435 T HN 0.511 nan 8.240 nan 0.000 0.515 436 D N 1.172 121.576 120.400 0.007 0.000 2.087 436 D HA -0.120 4.519 4.640 -0.002 0.000 0.192 436 D C 1.843 178.158 176.300 0.025 0.000 0.993 436 D CA 1.836 55.844 54.000 0.013 0.000 0.828 436 D CB -0.046 40.759 40.800 0.008 0.000 0.968 436 D HN 0.838 nan 8.370 nan 0.000 0.448 437 E N 1.516 121.726 120.200 0.017 0.000 2.204 437 E HA -0.042 4.307 4.350 -0.002 0.000 0.194 437 E C 1.894 178.516 176.600 0.036 0.000 0.989 437 E CA 0.923 57.340 56.400 0.028 0.000 0.824 437 E CB -0.588 29.126 29.700 0.023 0.000 0.756 437 E HN 0.241 nan 8.360 nan 0.000 0.477 438 A N 1.303 124.128 122.820 0.009 0.000 1.877 438 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 438 A C 2.308 179.967 177.584 0.124 0.000 1.186 438 A CA 1.452 53.496 52.037 0.013 0.000 0.620 438 A CB -0.678 18.289 19.000 -0.054 0.000 0.822 438 A HN 0.261 nan 8.150 nan 0.000 0.443 439 I N -0.377 120.266 120.570 0.122 0.000 2.353 439 I HA -0.170 3.999 4.170 -0.002 0.000 0.248 439 I C 1.595 177.788 176.117 0.127 0.000 1.119 439 I CA 1.209 62.576 61.300 0.111 0.000 1.417 439 I CB -0.390 37.624 38.000 0.023 0.000 1.078 439 I HN 0.272 nan 8.210 nan 0.000 0.421 440 D N 1.154 121.611 120.400 0.096 0.000 2.224 440 D HA -0.084 4.555 4.640 -0.002 0.000 0.205 440 D C 2.220 178.589 176.300 0.115 0.000 0.965 440 D CA 1.285 55.340 54.000 0.091 0.000 0.852 440 D CB 0.111 40.947 40.800 0.061 0.000 0.947 440 D HN 0.327 nan 8.370 nan 0.000 0.494 441 A N 0.440 123.340 122.820 0.134 0.000 1.873 441 A HA -0.195 4.124 4.320 -0.002 0.000 0.215 441 A C 2.156 179.844 177.584 0.173 0.000 1.186 441 A CA 0.964 53.087 52.037 0.144 0.000 0.616 441 A CB -1.029 18.067 19.000 0.159 0.000 0.823 441 A HN 0.253 nan 8.150 nan 0.000 0.442 442 Y N 0.649 121.006 120.300 0.096 0.000 2.081 442 Y HA -0.256 4.293 4.550 -0.002 0.000 0.280 442 Y C 2.072 178.019 175.900 0.078 0.000 1.163 442 Y CA 2.078 60.238 58.100 0.100 0.000 1.135 442 Y CB -0.343 38.184 38.460 0.112 0.000 0.970 442 Y HN 0.274 nan 8.280 nan 0.000 0.498 443 I N 0.050 120.802 120.570 0.302 0.000 2.194 443 I HA -0.407 3.762 4.170 -0.002 0.000 0.246 443 I C 2.666 178.829 176.117 0.076 0.000 1.093 443 I CA 1.329 62.741 61.300 0.188 0.000 1.355 443 I CB -0.799 37.293 38.000 0.152 0.000 1.046 443 I HN 0.377 nan 8.210 nan 0.000 0.413 444 A N 0.866 123.727 122.820 0.067 0.000 1.883 444 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 444 A C 2.314 179.901 177.584 0.005 0.000 1.186 444 A CA 1.496 53.556 52.037 0.038 0.000 0.624 444 A CB -0.849 18.181 19.000 0.050 0.000 0.822 444 A HN 0.375 nan 8.150 nan 0.000 0.444 445 L N -1.072 120.134 121.223 -0.028 0.000 1.994 445 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 445 L C 2.879 179.696 176.870 -0.088 0.000 1.071 445 L CA 1.335 56.134 54.840 -0.069 0.000 0.745 445 L CB -0.497 41.483 42.059 -0.132 0.000 0.892 445 L HN 0.285 nan 8.230 nan 0.000 0.431 446 R N -0.181 120.234 120.500 -0.141 0.000 2.120 446 R HA -0.075 4.264 4.340 -0.002 0.000 0.234 446 R C 2.234 178.522 176.300 -0.019 0.000 1.123 446 R CA 0.816 56.857 56.100 -0.098 0.000 0.975 446 R CB -0.666 29.561 30.300 -0.121 0.000 0.866 446 R HN 0.322 nan 8.270 nan 0.000 0.446 447 R N 1.329 121.826 120.500 -0.004 0.000 2.096 447 R HA -0.137 4.202 4.340 -0.002 0.000 0.235 447 R C 2.053 178.358 176.300 0.008 0.000 1.127 447 R CA 1.589 57.697 56.100 0.013 0.000 0.968 447 R CB -0.160 30.153 30.300 0.021 0.000 0.861 447 R HN 0.606 nan 8.270 nan 0.000 0.440 448 E N 0.132 120.332 120.200 0.000 0.000 2.158 448 E HA -0.119 4.231 4.350 -0.002 0.000 0.191 448 E C 1.390 177.991 176.600 0.002 0.000 0.982 448 E CA 0.712 57.113 56.400 0.003 0.000 0.823 448 E CB -0.122 29.578 29.700 0.001 0.000 0.766 448 E HN 0.367 nan 8.360 nan 0.000 0.468 449 E N 1.209 121.406 120.200 -0.004 0.000 2.047 449 E HA -0.210 4.139 4.350 -0.002 0.000 0.191 449 E C 1.740 178.349 176.600 0.015 0.000 0.987 449 E CA 1.439 57.840 56.400 0.000 0.000 0.799 449 E CB -0.122 29.574 29.700 -0.006 0.000 0.752 449 E HN 0.323 nan 8.360 nan 0.000 0.449 450 D N 0.831 121.244 120.400 0.022 0.000 2.149 450 D HA -0.198 4.441 4.640 -0.002 0.000 0.198 450 D C 1.508 177.822 176.300 0.024 0.000 0.990 450 D CA 1.344 55.362 54.000 0.030 0.000 0.839 450 D CB 0.043 40.861 40.800 0.030 0.000 0.948 450 D HN 0.005 nan 8.370 nan 0.000 0.460 451 D N -0.231 120.180 120.400 0.018 0.000 2.104 451 D HA -0.148 4.492 4.640 -0.002 0.000 0.194 451 D C 2.240 178.552 176.300 0.020 0.000 0.994 451 D CA 0.740 54.750 54.000 0.017 0.000 0.830 451 D CB -0.153 40.656 40.800 0.014 0.000 0.959 451 D HN 0.311 nan 8.370 nan 0.000 0.452 452 R N 0.376 120.887 120.500 0.019 0.000 2.080 452 R HA -0.103 4.236 4.340 -0.002 0.000 0.236 452 R C 2.445 178.762 176.300 0.028 0.000 1.137 452 R CA 0.967 57.079 56.100 0.021 0.000 0.943 452 R CB -0.768 29.541 30.300 0.014 0.000 0.846 452 R HN 0.152 nan 8.270 nan 0.000 0.431 453 V N 0.989 120.922 119.914 0.031 0.000 2.427 453 V HA -0.205 3.914 4.120 -0.002 0.000 0.248 453 V C 2.375 178.502 176.094 0.056 0.000 1.051 453 V CA 1.605 63.933 62.300 0.047 0.000 1.048 453 V CB -0.543 31.313 31.823 0.055 0.000 0.666 453 V HN 0.302 nan 8.190 nan 0.000 0.456 454 R N -0.821 119.704 120.500 0.041 0.000 2.148 454 R HA 0.015 4.355 4.340 -0.002 0.000 0.227 454 R C 2.107 178.426 176.300 0.033 0.000 1.103 454 R CA 1.276 57.396 56.100 0.034 0.000 0.983 454 R CB -0.164 30.149 30.300 0.020 0.000 0.874 454 R HN 0.473 nan 8.270 nan 0.000 0.451 455 M N -1.020 118.600 119.600 0.033 0.000 2.516 455 M HA 0.045 4.524 4.480 -0.002 0.000 0.259 455 M C 0.281 176.607 176.300 0.044 0.000 1.146 455 M CA 0.524 55.842 55.300 0.031 0.000 1.122 455 M CB 0.767 33.382 32.600 0.025 0.000 1.341 455 M HN -0.186 nan 8.290 nan 0.000 0.478 456 T N 2.838 117.425 114.554 0.055 0.000 2.794 456 T HA 0.275 4.624 4.350 -0.002 0.000 0.296 456 T C -2.270 172.492 174.700 0.104 0.000 0.949 456 T CA -0.986 61.156 62.100 0.070 0.000 1.101 456 T CB 0.677 69.578 68.868 0.056 0.000 0.905 456 T HN -0.021 nan 8.240 nan 0.000 0.516 457 P HA 0.066 nan 4.420 nan 0.000 0.265 457 P C -0.618 176.835 177.300 0.256 0.000 1.187 457 P CA 0.008 63.222 63.100 0.190 0.000 0.766 457 P CB 0.299 32.162 31.700 0.272 0.000 0.820 458 H N 3.765 122.933 119.070 0.163 0.000 2.473 458 H HA 0.230 4.786 4.556 -0.002 0.000 0.327 458 H C -1.563 173.933 175.328 0.279 0.000 1.105 458 H CA -1.958 54.187 56.048 0.162 0.000 1.280 458 H CB 1.172 30.989 29.762 0.091 0.000 1.450 458 H HN 0.296 nan 8.280 nan 0.000 0.492 459 P HA -0.260 nan 4.420 nan 0.000 0.216 459 P C 1.414 178.985 177.300 0.452 0.000 1.157 459 P CA 1.302 64.571 63.100 0.282 0.000 0.880 459 P CB 0.175 31.877 31.700 0.003 0.000 0.791 460 V N 0.096 120.330 119.914 0.534 0.000 2.568 460 V HA -0.256 3.863 4.120 -0.002 0.000 0.253 460 V C 2.140 178.306 176.094 0.120 0.000 1.072 460 V CA 1.751 64.200 62.300 0.249 0.000 1.084 460 V CB -1.251 30.623 31.823 0.086 0.000 0.676 460 V HN 0.268 nan 8.190 nan 0.000 0.469 461 E N -0.501 119.814 120.200 0.192 0.000 2.204 461 E HA -0.192 4.157 4.350 -0.002 0.000 0.195 461 E C 2.047 178.628 176.600 -0.031 0.000 0.990 461 E CA 1.293 57.745 56.400 0.086 0.000 0.821 461 E CB -0.199 29.532 29.700 0.050 0.000 0.750 461 E HN 0.659 nan 8.360 nan 0.000 0.477 462 F N 1.203 121.241 119.950 0.145 0.000 2.234 462 F HA -0.064 4.463 4.527 -0.001 0.000 0.296 462 F C 2.458 178.307 175.800 0.082 0.000 1.089 462 F CA 0.944 59.036 58.000 0.153 0.000 1.343 462 F CB -0.223 38.829 39.000 0.087 0.000 1.040 462 F HN -0.019 nan 8.300 nan 0.000 0.498 463 E N 0.372 120.683 120.200 0.186 0.000 2.058 463 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 463 E C 2.029 178.599 176.600 -0.050 0.000 0.997 463 E CA 1.293 57.724 56.400 0.051 0.000 0.801 463 E CB -0.102 29.605 29.700 0.011 0.000 0.746 463 E HN 0.187 nan 8.360 nan 0.000 0.450 464 L N -0.514 120.582 121.223 -0.212 0.000 2.179 464 L HA -0.069 4.270 4.340 -0.002 0.000 0.208 464 L C 1.289 177.845 176.870 -0.523 0.000 1.096 464 L CA 1.516 56.040 54.840 -0.526 0.000 0.779 464 L CB -0.296 41.122 42.059 -1.068 0.000 0.922 464 L HN 0.289 nan 8.230 nan 0.000 0.443 465 Y N -4.617 115.687 120.300 0.007 0.000 2.432 465 Y HA 0.084 4.633 4.550 -0.002 0.000 0.252 465 Y C 1.905 177.812 175.900 0.011 0.000 1.097 465 Y CA -1.040 57.047 58.100 -0.023 0.000 1.250 465 Y CB -0.700 37.702 38.460 -0.096 0.000 1.245 465 Y HN 0.005 nan 8.280 nan 0.000 0.522 466 Y N 1.251 121.611 120.300 0.100 0.000 2.151 466 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 466 Y C 1.849 177.801 175.900 0.085 0.000 1.166 466 Y CA 2.135 60.303 58.100 0.113 0.000 1.163 466 Y CB -0.116 38.458 38.460 0.189 0.000 0.974 466 Y HN -0.064 nan 8.280 nan 0.000 0.511 467 S N -0.341 115.460 115.700 0.168 0.000 2.743 467 S HA 0.119 4.588 4.470 -0.002 0.000 0.230 467 S C 0.530 175.142 174.600 0.020 0.000 0.950 467 S CA -0.114 58.132 58.200 0.078 0.000 0.976 467 S CB -0.492 62.792 63.200 0.140 0.000 0.779 467 S HN 0.153 nan 8.310 nan 0.000 0.487 468 V N 0.000 119.919 119.914 0.009 0.000 2.409 468 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 468 V CA 0.000 62.309 62.300 0.015 0.000 1.235 468 V CB 0.000 31.846 31.823 0.037 0.000 1.184 468 V HN 0.000 nan 8.190 nan 0.000 0.556