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_J DATA FIRST_RESID 1 DATA SEQUENCE SAEHVLTMLN EHEVKFVDLR FTDTKGKEQH VTIPAHQVNA EFFEEGKMFD DATA SEQUENCE GSSIGGWKGI NESDMVLMPD ASTAVIDPFF ADSTLIIRCD ILEPGTLQGY DATA SEQUENCE DRDPRSIAKR AEDYLRATGI ADTVLFGPEP EFFLFDDIRF GASISGSHVA DATA SEQUENCE IDDIEGAWNS STKYEGGNKG HRPGVKGGYF PVPPVDSAQD IRSEMCLVME DATA SEQUENCE QMGLVVEAHH HEVATAGQNE VATRFNTMTK KADEIQIYKY VVHNVAHRFG DATA SEQUENCE KTATFMPKPM FGDNGSGMHC HMSLAKNGTN LFSGDKYAGL SEQALYYIGG DATA SEQUENCE VIKHAKAINA LANPTTNSYK RLVPGYEAPV MLAYSARNRS ASIRIPVVAS DATA SEQUENCE PKARRIEVRF PDPAANPYLC FAALLMAGLD GIKNKIHPGE PMDKNLYDLP DATA SEQUENCE PEEAKEIPQV AGSLEEALNA LDLDREFLKA GGVFTDEAID AYIALRREED DATA SEQUENCE DRVRMTPHPV EFELYYSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.481 174.600 -0.199 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 1.944 124.525 122.820 -0.399 0.000 1.865 2 A HA -0.091 4.251 4.320 0.036 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 -0.992 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 -0.307 119.781 120.200 -0.187 0.000 2.023 3 E HA -0.282 4.090 4.350 0.036 0.000 0.196 3 E C 1.919 178.527 176.600 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 0.762 nan 8.360 nan 0.000 0.449 4 H N -0.165 118.861 119.070 -0.072 0.000 2.292 4 H HA -0.173 4.407 4.556 0.040 0.000 0.292 4 H C 2.018 177.348 175.328 0.004 0.000 1.100 4 H CA 2.198 58.229 56.048 -0.028 0.000 1.238 4 H CB -0.112 29.634 29.762 -0.027 0.000 1.355 4 H HN 0.187 nan 8.280 nan 0.000 0.484 5 V N 1.560 121.389 119.914 -0.142 0.000 2.282 5 V HA -0.302 3.839 4.120 0.036 0.000 0.249 5 V C 2.954 179.042 176.094 -0.010 0.000 1.057 5 V CA 1.566 63.794 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 0.604 121.845 121.223 0.030 0.000 2.042 6 L HA -0.198 4.164 4.340 0.036 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 -1.838 40.258 42.059 0.062 0.000 0.893 6 L HN 0.693 nan 8.230 nan 0.000 0.432 7 T N -2.398 112.174 114.554 0.030 0.000 2.777 7 T HA -0.280 4.092 4.350 0.036 0.000 0.266 7 T C 1.929 176.647 174.700 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 0.198 nan 8.240 nan 0.000 0.444 8 M N 0.057 119.658 119.600 0.000 0.000 2.358 8 M HA 0.131 4.633 4.480 0.036 0.000 0.264 8 M C 1.907 178.258 176.300 0.084 0.000 1.064 8 M CA 1.186 56.502 55.300 0.025 0.000 1.093 8 M CB -0.243 32.288 32.600 -0.115 0.000 1.401 8 M HN 0.331 nan 8.290 nan 0.000 0.440 9 L N -0.612 120.644 121.223 0.055 0.000 2.072 9 L HA -0.184 4.178 4.340 0.036 0.000 0.205 9 L C 1.658 178.562 176.870 0.058 0.000 1.079 9 L CA 1.261 56.138 54.840 0.062 0.000 0.752 9 L CB -0.733 41.357 42.059 0.052 0.000 0.906 9 L HN 0.313 nan 8.230 nan 0.000 0.436 10 N N -0.290 118.434 118.700 0.040 0.000 2.331 10 N HA -0.186 4.576 4.740 0.036 0.000 0.180 10 N C 1.680 177.194 175.510 0.008 0.000 1.019 10 N CA 0.655 53.719 53.050 0.023 0.000 0.881 10 N CB 0.001 38.498 38.487 0.017 0.000 0.972 10 N HN 0.315 nan 8.380 nan 0.000 0.435 11 E N -0.222 119.978 120.200 -0.001 0.000 2.208 11 E HA -0.130 4.242 4.350 0.036 0.000 0.193 11 E C 0.543 177.034 176.600 -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 -0.148 118.926 119.070 0.007 0.000 2.674 12 H HA 0.157 4.734 4.556 0.035 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 0.672 120.927 120.200 0.091 0.000 2.228 13 E HA -0.150 4.222 4.350 0.036 0.000 0.213 13 E C -0.320 176.311 176.600 0.052 0.000 1.282 13 E CA 0.061 56.492 56.400 0.051 0.000 0.707 13 E CB -1.280 28.443 29.700 0.040 0.000 1.150 13 E HN 0.091 nan 8.360 nan 0.000 0.362 14 V N 1.168 121.117 119.914 0.059 0.000 2.585 14 V HA -0.083 4.059 4.120 0.036 0.000 0.296 14 V C 1.550 177.614 176.094 -0.050 0.000 1.035 14 V CA 0.483 62.805 62.300 0.036 0.000 1.084 14 V CB 1.183 33.031 31.823 0.042 0.000 0.953 14 V HN 0.276 nan 8.190 nan 0.000 0.483 15 K N 3.107 123.456 120.400 -0.086 0.000 2.244 15 K HA 0.282 4.623 4.320 0.036 0.000 0.200 15 K C -0.039 176.128 176.600 -0.722 0.000 1.052 15 K CA 0.859 56.919 56.287 -0.378 0.000 0.980 15 K CB 0.331 32.638 32.500 -0.321 0.000 0.838 15 K HN 0.533 nan 8.250 nan 0.000 0.481 16 F N -0.493 119.448 119.950 -0.015 0.000 2.640 16 F HA 0.433 4.981 4.527 0.035 0.000 0.324 16 F C -0.337 175.458 175.800 -0.008 0.000 1.077 16 F CA -1.262 56.717 58.000 -0.035 0.000 0.965 16 F CB 1.599 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 0.311 4.453 4.120 0.036 0.000 0.299 17 V C -1.519 174.656 176.094 0.135 0.000 1.034 17 V CA -0.641 61.729 62.300 0.116 0.000 0.863 17 V CB 1.793 33.627 31.823 0.019 0.000 0.999 17 V HN 0.639 nan 8.190 nan 0.000 0.423 18 D N 3.993 124.487 120.400 0.156 0.000 2.373 18 D HA 0.498 5.160 4.640 0.036 0.000 0.227 18 D C -0.726 175.654 176.300 0.133 0.000 1.091 18 D CA -0.308 53.798 54.000 0.177 0.000 0.840 18 D CB 1.221 42.174 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 4.778 4.340 0.036 0.000 0.285 19 L C 0.469 177.426 176.870 0.145 0.000 1.074 19 L CA 0.142 55.059 54.840 0.129 0.000 0.817 19 L CB 0.533 42.659 42.059 0.110 0.000 1.168 19 L HN 0.345 nan 8.230 nan 0.000 0.434 20 R N 4.330 124.906 120.500 0.128 0.000 2.750 20 R HA 0.798 5.160 4.340 0.036 0.000 0.281 20 R C -1.036 175.376 176.300 0.186 0.000 0.972 20 R CA -0.675 55.470 56.100 0.075 0.000 0.912 20 R CB 2.379 32.660 30.300 -0.032 0.000 1.187 20 R HN 0.502 nan 8.270 nan 0.000 0.464 21 F N -2.255 117.705 119.950 0.018 0.000 2.745 21 F HA 0.599 5.147 4.527 0.034 0.000 0.316 21 F C -1.282 174.570 175.800 0.088 0.000 1.155 21 F CA -0.970 57.059 58.000 0.048 0.000 0.937 21 F CB 1.673 40.704 39.000 0.053 0.000 1.361 21 F HN 0.199 nan 8.300 nan 0.000 0.472 22 T N 1.542 116.322 114.554 0.376 0.000 2.807 22 T HA 0.319 4.690 4.350 0.036 0.000 0.279 22 T C -0.961 173.979 174.700 0.400 0.000 0.993 22 T CA -0.626 61.617 62.100 0.239 0.000 0.970 22 T CB 1.285 70.347 68.868 0.324 0.000 0.950 22 T HN 0.800 nan 8.240 nan 0.000 0.441 23 D N 1.805 122.289 120.400 0.141 0.000 2.411 23 D HA 0.108 4.770 4.640 0.036 0.000 0.251 23 D C 0.945 177.355 176.300 0.185 0.000 1.201 23 D CA -0.313 53.700 54.000 0.023 0.000 0.996 23 D CB 0.872 41.507 40.800 -0.274 0.000 1.101 23 D HN 0.315 nan 8.370 nan 0.000 0.504 24 T N 0.614 115.267 114.554 0.166 0.000 2.652 24 T HA -0.170 4.202 4.350 0.036 0.000 0.267 24 T C 1.759 176.591 174.700 0.219 0.000 1.039 24 T CA 1.814 64.096 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 -0.065 120.378 120.400 0.071 0.000 2.209 25 K HA 0.065 4.407 4.320 0.036 0.000 0.204 25 K C 1.622 178.276 176.600 0.091 0.000 1.048 25 K CA 1.053 57.364 56.287 0.040 0.000 0.940 25 K CB -0.090 32.393 32.500 -0.029 0.000 0.729 25 K HN 0.482 nan 8.250 nan 0.000 0.451 26 G N -0.026 108.828 108.800 0.091 0.000 2.260 26 G HA2 -0.194 3.788 3.960 0.036 0.000 0.179 26 G HA3 -0.194 3.788 3.960 0.036 0.000 0.179 26 G C -0.394 174.526 174.900 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 4.771 4.320 0.036 0.000 0.284 27 K C 0.470 177.023 176.600 -0.077 0.000 1.044 27 K CA -0.290 55.977 56.287 -0.032 0.000 0.974 27 K CB 0.553 33.024 32.500 -0.048 0.000 0.962 27 K HN 0.358 nan 8.250 nan 0.000 0.474 28 E N 3.616 123.771 120.200 -0.075 0.000 2.344 28 E HA -0.018 4.353 4.350 0.036 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 0.443 nan 8.360 nan 0.000 0.429 29 Q N 2.900 122.383 119.800 -0.528 0.000 2.297 29 Q HA 0.354 4.716 4.340 0.036 0.000 0.269 29 Q C -0.244 175.482 176.000 -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 -1.164 0.000 1.346 29 Q HN 0.712 nan 8.270 nan 0.000 0.457 30 H N -2.246 116.620 119.070 -0.339 0.000 3.016 30 H HA 0.765 5.343 4.556 0.036 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 1.537 31.242 29.762 -0.094 0.000 1.850 30 H HN 0.399 nan 8.280 nan 0.000 0.549 31 V N 1.554 121.433 119.914 -0.059 0.000 2.891 31 V HA 0.454 4.596 4.120 0.036 0.000 0.304 31 V C -1.087 175.003 176.094 -0.005 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 7.249 121.782 114.554 -0.035 0.000 2.824 32 T HA 0.760 5.132 4.350 0.036 0.000 0.280 32 T C -0.759 173.950 174.700 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 4.628 4.170 0.036 0.000 0.292 33 I C -2.496 173.623 176.117 0.002 0.000 1.040 33 I CA -2.632 58.653 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 0.080 177.095 177.300 -0.475 0.000 1.209 34 P CA -0.118 62.721 63.100 -0.436 0.000 0.776 34 P CB 0.769 31.951 31.700 -0.863 0.000 0.876 35 A N 3.136 125.695 122.820 -0.434 0.000 1.978 35 A HA -0.255 4.087 4.320 0.036 0.000 0.220 35 A C 1.733 179.208 177.584 -0.182 0.000 1.170 35 A CA 2.209 54.100 52.037 -0.243 0.000 0.636 35 A CB -1.741 17.155 19.000 -0.173 0.000 0.810 35 A HN 0.798 nan 8.150 nan 0.000 0.448 36 H N -1.546 117.450 119.070 -0.124 0.000 2.491 36 H HA 0.018 4.596 4.556 0.037 0.000 0.290 36 H C 1.453 176.724 175.328 -0.095 0.000 1.050 36 H CA 1.361 57.356 56.048 -0.089 0.000 1.309 36 H CB -0.387 29.327 29.762 -0.080 0.000 1.392 36 H HN 0.376 nan 8.280 nan 0.000 0.554 37 Q N 0.751 120.550 119.800 -0.001 0.000 2.482 37 Q HA 0.131 4.492 4.340 0.036 0.000 0.209 37 Q C -0.027 175.831 176.000 -0.237 0.000 0.961 37 Q CA 0.177 55.951 55.803 -0.048 0.000 0.945 37 Q CB 0.361 29.001 28.738 -0.164 0.000 1.012 37 Q HN 0.364 nan 8.270 nan 0.000 0.515 38 V N 3.404 123.191 119.914 -0.213 0.000 2.348 38 V HA 0.161 4.303 4.120 0.036 0.000 0.270 38 V C 0.056 176.201 176.094 0.085 0.000 1.037 38 V CA -0.488 61.701 62.300 -0.186 0.000 0.872 38 V CB 0.672 32.440 31.823 -0.091 0.000 1.002 38 V HN 0.367 nan 8.190 nan 0.000 0.464 39 N N 4.350 123.166 118.700 0.193 0.000 3.229 39 N HA 0.644 5.406 4.740 0.036 0.000 0.315 39 N C 0.822 176.521 175.510 0.314 0.000 1.520 39 N CA -0.213 52.967 53.050 0.218 0.000 0.769 39 N CB 1.049 39.619 38.487 0.138 0.000 1.766 39 N HN 0.326 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 4.070 4.320 0.036 0.000 0.218 40 A C 1.696 179.409 177.584 0.214 0.000 1.209 40 A CA 2.379 54.540 52.037 0.206 0.000 0.639 40 A CB -1.298 17.777 19.000 0.125 0.000 0.835 40 A HN 0.853 nan 8.150 nan 0.000 0.450 41 E N -0.639 119.658 120.200 0.163 0.000 2.204 41 E HA -0.213 4.159 4.350 0.036 0.000 0.194 41 E C 1.953 178.631 176.600 0.130 0.000 0.989 41 E CA 1.288 57.765 56.400 0.127 0.000 0.824 41 E CB -0.796 28.960 29.700 0.094 0.000 0.756 41 E HN 0.707 nan 8.360 nan 0.000 0.477 42 F N 0.973 120.929 119.950 0.011 0.000 2.147 42 F HA -0.249 4.301 4.527 0.038 0.000 0.301 42 F C 1.831 177.527 175.800 -0.174 0.000 1.084 42 F CA 1.568 59.507 58.000 -0.101 0.000 1.268 42 F CB -0.219 38.677 39.000 -0.173 0.000 1.009 42 F HN -0.110 nan 8.300 nan 0.000 0.486 43 F N 0.719 120.489 119.950 -0.301 0.000 2.206 43 F HA -0.078 4.471 4.527 0.037 0.000 0.298 43 F C 2.250 177.916 175.800 -0.224 0.000 1.090 43 F CA 1.551 59.326 58.000 -0.375 0.000 1.323 43 F CB -0.239 38.651 39.000 -0.183 0.000 1.028 43 F HN -0.023 nan 8.300 nan 0.000 0.492 44 E N -0.361 119.871 120.200 0.054 0.000 2.250 44 E HA -0.111 4.261 4.350 0.036 0.000 0.192 44 E C 1.471 178.063 176.600 -0.013 0.000 0.986 44 E CA 1.016 57.432 56.400 0.027 0.000 0.849 44 E CB 0.024 29.750 29.700 0.044 0.000 0.797 44 E HN 0.544 nan 8.360 nan 0.000 0.482 45 E N -0.176 120.009 120.200 -0.025 0.000 2.562 45 E HA 0.234 4.606 4.350 0.036 0.000 0.214 45 E C 0.950 177.531 176.600 -0.032 0.000 0.979 45 E CA 0.188 56.577 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 1.676 110.410 108.800 -0.111 0.000 2.601 46 G HA2 -0.261 3.721 3.960 0.036 0.000 0.261 46 G HA3 -0.261 3.721 3.960 0.036 0.000 0.261 46 G C -0.556 174.414 174.900 0.117 0.000 1.289 46 G CA 0.061 45.105 45.100 -0.094 0.000 0.920 46 G HN 0.152 nan 8.290 nan 0.000 0.571 47 K N -0.840 119.652 120.400 0.153 0.000 2.395 47 K HA 0.633 4.975 4.320 0.036 0.000 0.247 47 K C 0.030 176.718 176.600 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 2.090 121.768 119.600 0.129 0.000 2.274 48 M HA 0.458 4.960 4.480 0.036 0.000 0.344 48 M C -0.299 176.140 176.300 0.231 0.000 1.161 48 M CA -0.471 54.906 55.300 0.128 0.000 1.126 48 M CB -0.090 32.541 32.600 0.052 0.000 1.522 48 M HN 0.597 nan 8.290 nan 0.000 0.461 49 F N 0.086 120.016 119.950 -0.035 0.000 2.725 49 F HA 0.465 5.014 4.527 0.037 0.000 0.309 49 F C -1.589 174.193 175.800 -0.029 0.000 1.132 49 F CA -1.429 56.557 58.000 -0.022 0.000 0.957 49 F CB 1.113 40.107 39.000 -0.010 0.000 1.286 49 F HN 0.555 nan 8.300 nan 0.000 0.440 50 D N 1.743 121.929 120.400 -0.357 0.000 2.280 50 D HA 0.466 5.128 4.640 0.036 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 0.907 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 3.807 3.960 0.036 0.000 0.213 51 G HA3 -0.175 3.807 3.960 0.036 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 -0.212 4.280 4.470 0.036 0.000 0.241 52 S C 1.955 176.593 174.600 0.063 0.000 1.079 52 S CA 2.096 60.323 58.200 0.046 0.000 1.087 52 S CB -0.330 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 0.840 116.574 115.700 0.058 0.000 2.667 53 S HA 0.446 4.938 4.470 0.036 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 0.890 121.468 120.570 0.014 0.000 2.646 54 I HA 0.417 4.609 4.170 0.036 0.000 0.299 54 I C 0.695 176.718 176.117 -0.155 0.000 1.036 54 I CA -1.193 60.036 61.300 -0.118 0.000 1.074 54 I CB 1.744 39.608 38.000 -0.226 0.000 1.258 54 I HN 0.271 nan 8.210 nan 0.000 0.430 55 G N 2.856 111.519 108.800 -0.228 0.000 2.255 55 G HA2 0.323 4.305 3.960 0.036 0.000 0.267 55 G HA3 0.323 4.305 3.960 0.036 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 3.724 3.960 0.036 0.000 0.267 56 G HA3 -0.257 3.724 3.960 0.036 0.000 0.267 56 G C 0.566 175.765 174.900 0.499 0.000 1.024 56 G CA 0.683 45.910 45.100 0.211 0.000 0.784 56 G HN 0.695 nan 8.290 nan 0.000 0.507 57 W N -0.040 121.344 121.300 0.140 0.000 2.714 57 W HA 0.402 5.083 4.660 0.035 0.000 0.353 57 W C 1.330 177.916 176.519 0.111 0.000 0.999 57 W CA -1.232 56.234 57.345 0.203 0.000 1.629 57 W CB 0.072 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 0.711 121.292 120.400 0.303 0.000 2.544 58 K HA 0.165 4.507 4.320 0.036 0.000 0.274 58 K C 0.823 177.505 176.600 0.135 0.000 0.962 58 K CA 1.911 58.296 56.287 0.163 0.000 0.946 58 K CB -0.115 32.454 32.500 0.115 0.000 0.905 58 K HN 0.201 nan 8.250 nan 0.000 0.521 59 G N 2.280 111.126 108.800 0.075 0.000 2.906 59 G HA2 -0.074 3.908 3.960 0.036 0.000 0.235 59 G HA3 -0.074 3.908 3.960 0.036 0.000 0.235 59 G C -0.170 174.736 174.900 0.010 0.000 3.666 59 G CA -0.691 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 0.512 121.090 120.570 0.014 0.000 3.496 60 I HA 0.105 4.297 4.170 0.036 0.000 0.301 60 I C 0.870 176.981 176.117 -0.010 0.000 1.217 60 I CA 0.646 61.947 61.300 0.001 0.000 1.258 60 I CB -0.435 37.569 38.000 0.008 0.000 1.047 60 I HN 0.479 nan 8.210 nan 0.000 0.502 61 N N -0.554 118.136 118.700 -0.017 0.000 2.496 61 N HA -0.054 4.708 4.740 0.036 0.000 0.262 61 N C 1.365 176.851 175.510 -0.039 0.000 0.981 61 N CA -0.037 53.000 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 1.159 121.332 120.200 -0.045 0.000 2.372 62 E HA 0.078 4.450 4.350 0.036 0.000 0.201 62 E C 0.035 176.564 176.600 -0.119 0.000 0.938 62 E CA 0.461 56.820 56.400 -0.069 0.000 0.944 62 E CB 0.015 29.685 29.700 -0.051 0.000 0.937 62 E HN 0.185 nan 8.360 nan 0.000 0.495 63 S N 1.662 117.284 115.700 -0.130 0.000 4.053 63 S HA 0.063 4.555 4.470 0.036 0.000 0.184 63 S C -0.158 174.267 174.600 -0.291 0.000 1.324 63 S CA -0.376 57.689 58.200 -0.224 0.000 0.956 63 S CB -0.533 62.578 63.200 -0.148 0.000 1.503 63 S HN 0.071 nan 8.310 nan 0.000 0.440 64 D N 2.335 122.564 120.400 -0.284 0.000 2.485 64 D HA 0.405 5.067 4.640 0.036 0.000 0.229 64 D C -0.359 175.722 176.300 -0.366 0.000 1.101 64 D CA -0.225 53.585 54.000 -0.316 0.000 0.906 64 D CB 0.652 41.335 40.800 -0.195 0.000 1.019 64 D HN 0.379 nan 8.370 nan 0.000 0.516 65 M N 1.023 120.286 119.600 -0.563 0.000 2.513 65 M HA 0.351 4.853 4.480 0.036 0.000 0.291 65 M C -0.321 175.864 176.300 -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 34.084 32.600 -0.542 0.000 1.517 65 M HN -0.063 nan 8.290 nan 0.000 0.499 66 V N 2.067 121.956 119.914 -0.042 0.000 2.435 66 V HA 0.429 4.571 4.120 0.036 0.000 0.290 66 V C -0.589 175.567 176.094 0.104 0.000 1.030 66 V CA -0.820 61.522 62.300 0.070 0.000 0.881 66 V CB 1.238 33.055 31.823 -0.010 0.000 0.983 66 V HN 0.565 nan 8.190 nan 0.000 0.445 67 L N 5.215 126.497 121.223 0.099 0.000 2.261 67 L HA 0.464 4.826 4.340 0.036 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 1.150 43.140 42.059 -0.114 0.000 1.191 67 L HN 0.623 nan 8.230 nan 0.000 0.431 68 M N 8.337 127.895 119.600 -0.070 0.000 2.080 68 M HA 0.408 4.910 4.480 0.036 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 0.768 33.325 32.600 -0.071 0.000 1.429 68 M HN 0.091 nan 8.290 nan 0.000 0.418 69 P HA 0.031 nan 4.420 nan 0.000 0.266 69 P C -0.984 176.313 177.300 -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 2.256 122.701 120.400 0.074 0.000 2.464 70 D HA 0.290 4.952 4.640 0.036 0.000 0.243 70 D C 1.296 177.693 176.300 0.162 0.000 1.104 70 D CA -0.783 53.278 54.000 0.102 0.000 0.883 70 D CB 0.760 41.600 40.800 0.067 0.000 1.050 70 D HN 0.247 nan 8.370 nan 0.000 0.524 71 A N 2.943 125.894 122.820 0.217 0.000 2.009 71 A HA -0.264 4.078 4.320 0.036 0.000 0.222 71 A C 2.140 179.799 177.584 0.125 0.000 1.175 71 A CA 2.444 54.583 52.037 0.170 0.000 0.651 71 A CB -0.505 18.445 19.000 -0.083 0.000 0.815 71 A HN 0.617 nan 8.150 nan 0.000 0.459 72 S N -0.405 115.356 115.700 0.102 0.000 2.387 72 S HA -0.161 4.331 4.470 0.036 0.000 0.226 72 S C 1.913 176.580 174.600 0.110 0.000 1.026 72 S CA 1.830 60.092 58.200 0.103 0.000 0.972 72 S CB -1.496 61.745 63.200 0.068 0.000 0.814 72 S HN 0.923 nan 8.310 nan 0.000 0.477 73 T N 0.456 115.069 114.554 0.099 0.000 3.098 73 T HA 0.316 4.688 4.350 0.036 0.000 0.266 73 T C 0.741 175.487 174.700 0.077 0.000 1.145 73 T CA 0.406 62.557 62.100 0.085 0.000 1.092 73 T CB -0.897 68.019 68.868 0.081 0.000 0.908 73 T HN 0.655 nan 8.240 nan 0.000 0.526 74 A N 0.952 123.826 122.820 0.090 0.000 2.548 74 A HA 0.536 4.878 4.320 0.036 0.000 0.247 74 A C 0.020 177.620 177.584 0.027 0.000 1.067 74 A CA -0.240 51.831 52.037 0.057 0.000 0.757 74 A CB -0.078 18.946 19.000 0.040 0.000 0.996 74 A HN 0.807 nan 8.150 nan 0.000 0.504 75 V N 4.967 124.878 119.914 -0.006 0.000 3.023 75 V HA 0.293 4.435 4.120 0.036 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 4.126 124.602 120.570 -0.157 0.000 2.815 76 I HA 0.114 4.306 4.170 0.036 0.000 0.291 76 I C 0.616 176.617 176.117 -0.194 0.000 1.209 76 I CA 0.637 61.813 61.300 -0.206 0.000 1.431 76 I CB 0.267 38.058 38.000 -0.348 0.000 1.351 76 I HN 0.705 nan 8.210 nan 0.000 0.585 77 D N 8.812 129.092 120.400 -0.201 0.000 2.295 77 D HA 0.172 4.833 4.640 0.036 0.000 0.248 77 D C -1.687 174.427 176.300 -0.309 0.000 1.154 77 D CA -1.396 52.415 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 0.060 nan 4.420 nan 0.000 0.255 78 P C 0.632 177.637 177.300 -0.493 0.000 1.248 78 P CA 0.162 62.959 63.100 -0.506 0.000 0.807 78 P CB 0.115 31.416 31.700 -0.665 0.000 1.150 79 F N -1.154 118.737 119.950 -0.099 0.000 2.553 79 F HA 0.278 4.827 4.527 0.036 0.000 0.282 79 F C 1.508 177.411 175.800 0.173 0.000 1.089 79 F CA -0.613 57.381 58.000 -0.010 0.000 1.411 79 F CB -0.882 38.071 39.000 -0.078 0.000 1.125 79 F HN -0.280 nan 8.300 nan 0.000 0.610 80 F N 0.601 120.668 119.950 0.195 0.000 2.563 80 F HA 0.179 4.729 4.527 0.038 0.000 0.363 80 F C 1.589 177.437 175.800 0.080 0.000 1.123 80 F CA -0.422 57.644 58.000 0.111 0.000 1.307 80 F CB 0.714 39.761 39.000 0.079 0.000 1.115 80 F HN -0.001 nan 8.300 nan 0.000 0.592 81 A N 2.534 125.502 122.820 0.248 0.000 1.898 81 A HA -0.111 4.230 4.320 0.036 0.000 0.216 81 A C 0.162 177.835 177.584 0.149 0.000 1.181 81 A CA 0.979 53.107 52.037 0.151 0.000 0.620 81 A CB -0.580 18.474 19.000 0.091 0.000 0.819 81 A HN 0.766 nan 8.150 nan 0.000 0.442 82 D N -0.575 119.927 120.400 0.169 0.000 2.177 82 D HA 0.398 5.059 4.640 0.036 0.000 0.247 82 D C -0.263 176.186 176.300 0.248 0.000 1.063 82 D CA -0.178 53.948 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 1.457 117.271 115.700 0.190 0.000 2.752 83 S HA 0.155 4.646 4.470 0.036 0.000 0.329 83 S C -0.143 174.573 174.600 0.193 0.000 1.204 83 S CA -0.126 58.166 58.200 0.153 0.000 1.252 83 S CB -0.788 62.477 63.200 0.109 0.000 1.053 83 S HN 0.485 nan 8.310 nan 0.000 0.533 84 T N 4.322 119.002 114.554 0.211 0.000 2.863 84 T HA 0.603 4.975 4.350 0.036 0.000 0.285 84 T C -0.790 173.974 174.700 0.108 0.000 1.009 84 T CA -0.996 61.249 62.100 0.243 0.000 0.989 84 T CB 1.241 70.361 68.868 0.420 0.000 1.004 84 T HN 0.387 nan 8.240 nan 0.000 0.455 85 L N 4.596 125.874 121.223 0.091 0.000 2.295 85 L HA 0.666 5.028 4.340 0.036 0.000 0.285 85 L C -0.734 176.169 176.870 0.055 0.000 1.035 85 L CA -0.736 54.124 54.840 0.033 0.000 0.806 85 L CB 0.638 42.716 42.059 0.032 0.000 1.214 85 L HN 0.724 nan 8.230 nan 0.000 0.426 86 I N 5.899 126.474 120.570 0.010 0.000 2.428 86 I HA 0.410 4.602 4.170 0.036 0.000 0.296 86 I C -0.445 175.697 176.117 0.041 0.000 0.985 86 I CA -0.317 60.989 61.300 0.010 0.000 1.260 86 I CB 1.259 39.217 38.000 -0.071 0.000 1.389 86 I HN 0.471 nan 8.210 nan 0.000 0.484 87 I N 5.083 125.694 120.570 0.068 0.000 2.534 87 I HA 0.310 4.502 4.170 0.036 0.000 0.286 87 I C -0.257 175.914 176.117 0.089 0.000 1.094 87 I CA -0.626 60.731 61.300 0.095 0.000 1.055 87 I CB 1.976 40.061 38.000 0.142 0.000 1.225 87 I HN 0.545 nan 8.210 nan 0.000 0.435 88 R N 4.512 125.060 120.500 0.080 0.000 2.491 88 R HA 0.497 4.859 4.340 0.036 0.000 0.283 88 R C -1.087 175.265 176.300 0.088 0.000 1.072 88 R CA 0.217 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 2.247 121.611 119.300 0.107 0.000 2.719 89 C HA 0.531 5.013 4.460 0.036 0.000 0.327 89 C C -0.858 174.159 174.990 0.044 0.000 1.238 89 C CA -0.804 58.250 59.018 0.060 0.000 1.727 89 C CB 1.920 29.688 27.740 0.046 0.000 2.256 89 C HN 0.769 nan 8.230 nan 0.000 0.489 90 D N 0.998 121.389 120.400 -0.013 0.000 2.252 90 D HA 0.419 5.081 4.640 0.036 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 4.447 4.170 0.036 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 38.213 38.000 -0.190 0.000 1.396 91 I HN 0.144 nan 8.210 nan 0.000 0.476 92 L N 4.321 125.494 121.223 -0.083 0.000 2.334 92 L HA 0.459 4.821 4.340 0.036 0.000 0.270 92 L C 0.361 177.157 176.870 -0.123 0.000 1.018 92 L CA -1.028 53.766 54.840 -0.077 0.000 0.811 92 L CB 1.506 43.529 42.059 -0.059 0.000 1.271 92 L HN 0.416 nan 8.230 nan 0.000 0.443 93 E N 3.544 123.683 120.200 -0.102 0.000 2.316 93 E HA 0.179 4.551 4.350 0.036 0.000 0.275 93 E C -2.324 174.210 176.600 -0.110 0.000 1.029 93 E CA -1.726 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 3.249 112.020 108.800 -0.048 0.000 4.754 95 G HA2 -0.412 3.570 3.960 0.036 0.000 0.222 95 G HA3 -0.412 3.570 3.960 0.036 0.000 0.222 95 G C 1.345 176.226 174.900 -0.032 0.000 1.377 95 G CA 1.170 46.248 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 4.375 4.350 0.036 0.000 0.268 96 T C 1.669 176.351 174.700 -0.029 0.000 1.035 96 T CA 2.350 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 0.993 122.194 121.223 -0.038 0.000 4.040 97 L HA -0.140 4.222 4.340 0.036 0.000 0.410 97 L C 1.403 178.253 176.870 -0.032 0.000 1.187 97 L CA 1.302 56.120 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 -0.018 119.763 119.800 -0.031 0.000 2.247 98 Q HA 0.486 4.847 4.340 0.036 0.000 0.211 98 Q C 0.786 176.764 176.000 -0.036 0.000 0.861 98 Q CA 1.071 56.857 55.803 -0.029 0.000 0.949 98 Q CB 1.110 29.834 28.738 -0.023 0.000 1.115 98 Q HN 0.914 nan 8.270 nan 0.000 0.507 99 G N 1.514 110.292 108.800 -0.036 0.000 3.305 99 G HA2 -0.092 3.890 3.960 0.036 0.000 0.649 99 G HA3 -0.092 3.890 3.960 0.036 0.000 0.649 99 G C -1.507 173.381 174.900 -0.020 0.000 1.255 99 G CA -0.705 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 2.634 122.813 120.300 -0.202 0.000 2.810 100 Y HA 0.164 4.736 4.550 0.036 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 0.793 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 3.636 123.776 120.400 -0.433 0.000 2.182 101 D HA -0.174 4.487 4.640 0.036 0.000 0.201 101 D C 1.653 177.544 176.300 -0.683 0.000 0.986 101 D CA 1.688 55.393 54.000 -0.491 0.000 0.847 101 D CB 0.210 40.800 40.800 -0.350 0.000 0.942 101 D HN 0.580 nan 8.370 nan 0.000 0.467 102 R N -0.172 119.545 120.500 -1.305 0.000 2.334 102 R HA 0.109 4.470 4.340 0.036 0.000 0.212 102 R C -0.178 175.771 176.300 -0.584 0.000 0.897 102 R CA -0.116 55.439 56.100 -0.909 0.000 1.056 102 R CB 0.368 30.110 30.300 -0.930 0.000 1.046 102 R HN -0.013 nan 8.270 nan 0.000 0.513 103 D N 1.076 121.121 120.400 -0.592 0.000 2.342 103 D HA 0.026 4.687 4.640 0.036 0.000 0.260 103 D C -1.727 174.465 176.300 -0.180 0.000 1.278 103 D CA -2.178 51.675 54.000 -0.245 0.000 0.910 103 D CB 1.284 41.972 40.800 -0.186 0.000 1.079 103 D HN -0.100 nan 8.370 nan 0.000 0.496 104 P HA -0.161 nan 4.420 nan 0.000 0.217 104 P C 1.308 178.420 177.300 -0.313 0.000 1.148 104 P CA 1.002 64.049 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 4.327 4.340 0.036 0.000 0.228 105 R C 2.218 178.323 176.300 -0.325 0.000 1.110 105 R CA 1.455 57.139 56.100 -0.694 0.000 0.973 105 R CB -0.473 29.453 30.300 -0.624 0.000 0.869 105 R HN 0.086 nan 8.270 nan 0.000 0.440 106 S N 0.737 116.291 115.700 -0.243 0.000 2.356 106 S HA -0.084 4.408 4.470 0.036 0.000 0.223 106 S C 1.847 176.326 174.600 -0.202 0.000 1.032 106 S CA 1.184 59.274 58.200 -0.183 0.000 1.005 106 S CB -0.127 62.973 63.200 -0.167 0.000 0.867 106 S HN 0.285 nan 8.310 nan 0.000 0.449 107 I N 1.636 122.039 120.570 -0.278 0.000 2.264 107 I HA -0.250 3.941 4.170 0.036 0.000 0.248 107 I C 2.637 178.604 176.117 -0.249 0.000 1.111 107 I CA 1.196 62.270 61.300 -0.376 0.000 1.382 107 I CB -0.528 37.115 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 4.149 4.320 0.036 0.000 0.216 108 A C 2.329 179.919 177.584 0.009 0.000 1.181 108 A CA 1.496 53.528 52.037 -0.007 0.000 0.620 108 A CB -0.365 18.705 19.000 0.116 0.000 0.819 108 A HN 0.318 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 4.259 4.320 0.036 0.000 0.206 109 K C 2.316 178.921 176.600 0.007 0.000 1.050 109 K CA 1.279 57.566 56.287 0.000 0.000 0.935 109 K CB -0.182 32.303 32.500 -0.023 0.000 0.715 109 K HN 0.371 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 4.200 4.340 0.036 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 1.217 124.044 122.820 0.013 0.000 1.940 111 A HA -0.194 4.148 4.320 0.036 0.000 0.219 111 A C 1.916 179.603 177.584 0.172 0.000 1.176 111 A CA 1.393 53.475 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 -0.246 120.039 120.200 0.142 0.000 2.150 112 E HA -0.157 4.215 4.350 0.036 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 0.399 120.878 120.400 0.131 0.000 2.084 113 D HA -0.174 4.488 4.640 0.036 0.000 0.196 113 D C 1.781 178.172 176.300 0.151 0.000 0.985 113 D CA 0.914 54.983 54.000 0.114 0.000 0.826 113 D CB -0.528 40.324 40.800 0.087 0.000 0.978 113 D HN 0.194 nan 8.370 nan 0.000 0.456 114 Y N 1.539 121.869 120.300 0.050 0.000 2.384 114 Y HA -0.167 4.403 4.550 0.033 0.000 0.289 114 Y C 2.072 178.018 175.900 0.076 0.000 1.152 114 Y CA 0.928 59.062 58.100 0.057 0.000 1.258 114 Y CB -0.153 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 0.040 121.428 121.223 0.274 0.000 2.044 115 L HA -0.183 4.179 4.340 0.036 0.000 0.205 115 L C 2.324 179.244 176.870 0.084 0.000 1.075 115 L CA 1.751 56.715 54.840 0.207 0.000 0.747 115 L CB -0.476 41.721 42.059 0.229 0.000 0.903 115 L HN 0.237 nan 8.230 nan 0.000 0.435 116 R N -0.558 119.987 120.500 0.075 0.000 2.115 116 R HA -0.098 4.263 4.340 0.036 0.000 0.230 116 R C 2.265 178.562 176.300 -0.004 0.000 1.111 116 R CA 1.136 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 0.705 123.503 122.820 -0.036 0.000 1.877 117 A HA -0.163 4.179 4.320 0.036 0.000 0.216 117 A C 2.137 179.633 177.584 -0.147 0.000 1.186 117 A CA 2.020 54.003 52.037 -0.090 0.000 0.620 117 A CB -0.896 18.037 19.000 -0.113 0.000 0.822 117 A HN 0.472 nan 8.150 nan 0.000 0.443 118 T N -3.414 110.998 114.554 -0.236 0.000 3.163 118 T HA 0.309 4.681 4.350 0.036 0.000 0.260 118 T C 1.513 176.167 174.700 -0.077 0.000 1.156 118 T CA 1.127 63.104 62.100 -0.206 0.000 1.072 118 T CB -0.568 68.152 68.868 -0.248 0.000 0.937 118 T HN 1.712 nan 8.240 nan 0.000 0.528 119 G N 1.524 110.298 108.800 -0.043 0.000 2.216 119 G HA2 -0.345 3.637 3.960 0.036 0.000 0.269 119 G HA3 -0.345 3.637 3.960 0.036 0.000 0.269 119 G C 0.880 175.794 174.900 0.023 0.000 0.981 119 G CA 0.629 45.726 45.100 -0.004 0.000 0.658 119 G HN 0.622 nan 8.290 nan 0.000 0.539 120 I N 0.258 120.849 120.570 0.035 0.000 2.208 120 I HA 0.143 4.334 4.170 0.036 0.000 0.245 120 I C 1.632 177.807 176.117 0.096 0.000 1.097 120 I CA 1.630 62.976 61.300 0.077 0.000 1.363 120 I CB -0.363 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 0.430 123.307 122.820 0.094 0.000 2.599 121 A HA 0.401 4.743 4.320 0.036 0.000 0.290 121 A C -0.716 176.914 177.584 0.077 0.000 1.101 121 A CA -0.269 51.822 52.037 0.090 0.000 0.674 121 A CB 0.809 19.878 19.000 0.114 0.000 1.277 121 A HN 0.192 nan 8.150 nan 0.000 0.419 122 D N -0.976 119.463 120.400 0.064 0.000 2.407 122 D HA 0.262 4.924 4.640 0.036 0.000 0.208 122 D C 0.331 176.673 176.300 0.070 0.000 1.083 122 D CA 1.040 55.076 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 -2.141 112.456 114.554 0.072 0.000 3.012 123 T HA 0.557 4.928 4.350 0.036 0.000 0.330 123 T C -0.801 173.942 174.700 0.071 0.000 1.321 123 T CA -0.966 61.184 62.100 0.083 0.000 1.067 123 T CB 1.709 70.623 68.868 0.076 0.000 1.235 123 T HN -0.087 nan 8.240 nan 0.000 0.479 124 V N 2.570 122.556 119.914 0.119 0.000 2.532 124 V HA 0.670 4.812 4.120 0.036 0.000 0.295 124 V C -0.730 175.439 176.094 0.125 0.000 1.041 124 V CA -0.951 61.417 62.300 0.114 0.000 0.926 124 V CB 1.340 33.339 31.823 0.294 0.000 0.992 124 V HN 0.772 nan 8.190 nan 0.000 0.457 125 L N 4.568 125.755 121.223 -0.059 0.000 2.333 125 L HA 0.632 4.994 4.340 0.036 0.000 0.280 125 L C -0.786 175.987 176.870 -0.162 0.000 1.004 125 L CA -0.259 54.567 54.840 -0.023 0.000 0.820 125 L CB 1.128 43.070 42.059 -0.195 0.000 1.247 125 L HN 0.482 nan 8.230 nan 0.000 0.416 126 F N 1.145 121.060 119.950 -0.059 0.000 2.507 126 F HA 0.718 5.260 4.527 0.026 0.000 0.325 126 F C 0.677 176.447 175.800 -0.050 0.000 1.116 126 F CA -0.682 57.206 58.000 -0.188 0.000 0.930 126 F CB 2.488 41.193 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 4.571 3.960 0.036 0.000 0.305 127 G HA3 0.589 4.571 3.960 0.036 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 62.529 63.100 -0.032 0.000 0.841 128 P CB 1.948 33.690 31.700 0.070 0.000 1.042 129 E N 2.783 122.908 120.200 -0.126 0.000 2.546 129 E HA 0.263 4.635 4.350 0.036 0.000 0.227 129 E C -2.294 174.209 176.600 -0.163 0.000 1.009 129 E CA -1.893 54.411 56.400 -0.161 0.000 0.813 129 E CB 0.537 30.120 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 0.781 32.342 31.700 -0.232 0.000 0.981 131 E N 2.893 123.158 120.200 0.109 0.000 2.314 131 E HA 0.619 4.991 4.350 0.036 0.000 0.262 131 E C -0.221 176.462 176.600 0.138 0.000 1.093 131 E CA -0.399 55.988 56.400 -0.022 0.000 0.908 131 E CB 0.571 30.167 29.700 -0.172 0.000 1.091 131 E HN 0.449 nan 8.360 nan 0.000 0.425 132 F N -1.446 118.351 119.950 -0.255 0.000 2.817 132 F HA 0.591 5.139 4.527 0.035 0.000 0.317 132 F C -1.661 173.829 175.800 -0.515 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 1.229 121.084 119.950 -0.157 0.000 2.561 133 F HA 0.760 5.309 4.527 0.037 0.000 0.321 133 F C -0.740 174.733 175.800 -0.545 0.000 1.065 133 F CA -0.959 56.794 58.000 -0.412 0.000 0.934 133 F CB 2.249 40.880 39.000 -0.616 0.000 1.215 133 F HN 0.355 nan 8.300 nan 0.000 0.471 134 L N 3.416 124.420 121.223 -0.364 0.000 2.372 134 L HA 0.481 4.843 4.340 0.036 0.000 0.273 134 L C -1.121 175.604 176.870 -0.242 0.000 0.989 134 L CA -0.285 54.382 54.840 -0.288 0.000 0.841 134 L CB 0.957 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 4.972 4.527 0.037 0.000 0.346 135 F C 0.901 176.766 175.800 0.109 0.000 1.072 135 F CA -0.785 57.300 58.000 0.141 0.000 1.033 135 F CB 1.453 40.542 39.000 0.147 0.000 1.324 135 F HN 0.361 nan 8.300 nan 0.000 0.491 136 D N -0.806 119.798 120.400 0.341 0.000 2.470 136 D HA 0.065 4.726 4.640 0.036 0.000 0.238 136 D C -0.726 175.679 176.300 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 -0.301 120.218 120.400 0.198 0.000 2.977 137 D HA 0.386 5.048 4.640 0.036 0.000 0.220 137 D C -1.797 174.568 176.300 0.108 0.000 1.267 137 D CA -0.651 53.427 54.000 0.130 0.000 0.884 137 D CB 1.933 42.787 40.800 0.090 0.000 1.667 137 D HN -0.207 nan 8.370 nan 0.000 0.536 138 I N 2.849 123.477 120.570 0.097 0.000 2.512 138 I HA 0.533 4.724 4.170 0.036 0.000 0.287 138 I C -1.541 174.598 176.117 0.036 0.000 1.069 138 I CA -0.253 61.100 61.300 0.089 0.000 1.056 138 I CB 1.236 39.358 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 0.021 0.000 2.744 139 R HA 0.858 5.220 4.340 0.036 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 -0.100 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 -1.840 118.008 119.950 -0.171 0.000 2.807 140 F HA 0.812 5.361 4.527 0.036 0.000 0.316 140 F C -0.845 174.638 175.800 -0.529 0.000 1.162 140 F CA -0.976 56.718 58.000 -0.509 0.000 0.910 140 F CB 1.384 40.210 39.000 -0.289 0.000 1.314 140 F HN 0.731 nan 8.300 nan 0.000 0.454 141 G N -0.184 108.398 108.800 -0.363 0.000 2.355 141 G HA2 0.763 4.745 3.960 0.036 0.000 0.296 141 G HA3 0.763 4.745 3.960 0.036 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 1.800 nan 8.290 nan 0.000 0.569 142 A N -0.269 122.576 122.820 0.041 0.000 2.427 142 A HA 0.988 5.330 4.320 0.036 0.000 0.298 142 A C -0.150 177.463 177.584 0.049 0.000 1.036 142 A CA 0.288 52.351 52.037 0.044 0.000 0.701 142 A CB 1.692 20.711 19.000 0.031 0.000 1.250 142 A HN 2.301 nan 8.150 nan 0.000 0.412 143 S N 1.652 117.381 115.700 0.048 0.000 2.720 143 S HA 0.550 5.042 4.470 0.036 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 0.809 64.029 63.200 0.034 0.000 1.166 143 S HN 1.412 nan 8.310 nan 0.000 0.493 144 I N 1.782 122.371 120.570 0.033 0.000 2.286 144 I HA -0.113 4.078 4.170 0.036 0.000 0.248 144 I C 1.988 178.128 176.117 0.038 0.000 1.115 144 I CA 2.248 63.571 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 0.021 0.000 2.561 145 S HA 0.376 4.868 4.470 0.036 0.000 0.225 145 S C 0.760 175.342 174.600 -0.029 0.000 0.977 145 S CA 0.154 58.356 58.200 0.002 0.000 0.926 145 S CB 0.053 63.247 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 4.453 3.960 0.036 0.000 0.291 146 G HA3 0.471 4.453 3.960 0.036 0.000 0.291 146 G C -1.360 173.552 174.900 0.021 0.000 1.278 146 G CA -0.241 44.834 45.100 -0.042 0.000 0.860 146 G HN 1.079 nan 8.290 nan 0.000 0.504 147 S N -0.799 114.918 115.700 0.029 0.000 2.587 147 S HA 0.885 5.377 4.470 0.036 0.000 0.269 147 S C -1.039 173.633 174.600 0.120 0.000 1.154 147 S CA -0.009 58.234 58.200 0.071 0.000 0.824 147 S CB 2.270 65.475 63.200 0.008 0.000 1.118 147 S HN 2.405 nan 8.310 nan 0.000 0.462 148 H N -1.488 117.563 119.070 -0.032 0.000 2.904 148 H HA 0.795 5.373 4.556 0.037 0.000 0.290 148 H C -2.129 173.208 175.328 0.015 0.000 1.437 148 H CA -0.703 55.318 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 4.913 4.120 0.036 0.000 0.304 149 V C -1.515 174.587 176.094 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 7.299 130.128 122.820 0.015 0.000 2.402 150 A HA 0.869 5.211 4.320 0.036 0.000 0.291 150 A C -1.151 176.363 177.584 -0.117 0.000 1.051 150 A CA -0.476 51.523 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 2.525 151 I HA 0.594 4.786 4.170 0.036 0.000 0.301 151 I C -0.849 175.208 176.117 -0.100 0.000 0.992 151 I CA -0.584 60.527 61.300 -0.315 0.000 1.162 151 I CB 2.157 39.813 38.000 -0.572 0.000 1.332 151 I HN 0.557 nan 8.210 nan 0.000 0.458 152 D N 3.081 123.518 120.400 0.062 0.000 2.937 152 D HA 0.393 5.055 4.640 0.036 0.000 0.215 152 D C -1.884 174.624 176.300 0.347 0.000 1.274 152 D CA -0.249 53.973 54.000 0.371 0.000 0.869 152 D CB 2.493 43.460 40.800 0.278 0.000 1.675 152 D HN 0.526 nan 8.370 nan 0.000 0.538 153 D N 1.720 122.334 120.400 0.356 0.000 2.596 153 D HA 0.260 4.922 4.640 0.036 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 1.398 122.026 120.570 0.097 0.000 2.454 154 I HA -0.084 4.107 4.170 0.036 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 0.037 38.054 38.000 0.028 0.000 1.082 154 I HN 0.476 nan 8.210 nan 0.000 0.432 155 E N 0.436 120.599 120.200 -0.062 0.000 2.371 155 E HA 0.084 4.456 4.350 0.036 0.000 0.194 155 E C 1.203 177.642 176.600 -0.269 0.000 1.012 155 E CA 0.353 56.691 56.400 -0.103 0.000 0.860 155 E CB -0.238 29.456 29.700 -0.010 0.000 0.811 155 E HN 0.576 nan 8.360 nan 0.000 0.502 156 G N 1.060 109.539 108.800 -0.535 0.000 2.202 156 G HA2 0.046 4.028 3.960 0.036 0.000 0.251 156 G HA3 0.046 4.028 3.960 0.036 0.000 0.251 156 G C 1.002 175.282 174.900 -1.034 0.000 1.219 156 G CA 0.406 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 3.292 125.768 122.820 -0.573 0.000 1.986 157 A HA -0.164 4.177 4.320 0.036 0.000 0.220 157 A C 1.993 179.524 177.584 -0.088 0.000 1.171 157 A CA 1.951 53.872 52.037 -0.195 0.000 0.640 157 A CB -0.663 18.339 19.000 0.004 0.000 0.811 157 A HN 1.167 nan 8.150 nan 0.000 0.451 158 W N 0.006 121.343 121.300 0.062 0.000 2.421 158 W HA -0.055 4.626 4.660 0.036 0.000 0.270 158 W C 0.949 177.505 176.519 0.061 0.000 1.233 158 W CA 0.781 58.157 57.345 0.052 0.000 1.226 158 W CB -0.744 28.740 29.460 0.040 0.000 1.121 158 W HN 0.183 nan 8.180 nan 0.000 0.579 159 N N 1.097 119.712 118.700 -0.142 0.000 2.521 159 N HA -0.101 4.661 4.740 0.036 0.000 0.188 159 N C 1.708 177.258 175.510 0.068 0.000 1.146 159 N CA 1.295 54.360 53.050 0.024 0.000 0.893 159 N CB -0.380 38.104 38.487 -0.005 0.000 0.975 159 N HN 0.453 nan 8.380 nan 0.000 0.451 160 S N -0.431 115.284 115.700 0.024 0.000 2.419 160 S HA -0.135 4.356 4.470 0.036 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 0.191 115.938 115.700 0.079 0.000 2.492 161 S HA 0.144 4.636 4.470 0.036 0.000 0.218 161 S C 0.744 175.395 174.600 0.084 0.000 1.016 161 S CA -0.129 58.116 58.200 0.075 0.000 0.916 161 S CB -0.823 62.423 63.200 0.076 0.000 0.791 161 S HN 0.370 nan 8.310 nan 0.000 0.513 162 T N 3.802 118.425 114.554 0.115 0.000 2.934 162 T HA 0.141 4.513 4.350 0.036 0.000 0.306 162 T C -0.077 174.680 174.700 0.094 0.000 1.042 162 T CA 0.330 62.476 62.100 0.078 0.000 1.145 162 T CB 0.327 69.240 68.868 0.074 0.000 0.982 162 T HN 0.312 nan 8.240 nan 0.000 0.544 163 K N 2.655 123.047 120.400 -0.014 0.000 2.205 163 K HA 0.342 4.684 4.320 0.036 0.000 0.279 163 K C -0.862 175.696 176.600 -0.070 0.000 1.027 163 K CA -0.265 56.035 56.287 0.021 0.000 0.932 163 K CB 0.809 33.308 32.500 -0.003 0.000 1.032 163 K HN 0.560 nan 8.250 nan 0.000 0.466 164 Y N 0.639 120.939 120.300 0.000 0.000 2.562 164 Y HA 0.043 4.614 4.550 0.036 0.000 0.343 164 Y C 1.517 177.417 175.900 -0.001 0.000 1.025 164 Y CA -0.641 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 1.744 122.036 120.200 0.153 0.000 2.048 165 E HA -0.173 4.199 4.350 0.036 0.000 0.202 165 E C 1.448 178.097 176.600 0.081 0.000 1.021 165 E CA 1.754 58.205 56.400 0.086 0.000 0.825 165 E CB -0.384 29.360 29.700 0.074 0.000 0.756 165 E HN 0.913 nan 8.360 nan 0.000 0.454 166 G N -0.583 108.273 108.800 0.094 0.000 3.609 166 G HA2 0.425 4.407 3.960 0.036 0.000 0.280 166 G HA3 0.425 4.407 3.960 0.036 0.000 0.280 166 G C 0.158 175.086 174.900 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 0.172 109.020 108.800 0.080 0.000 2.719 167 G HA2 -0.178 3.804 3.960 0.036 0.000 0.686 167 G HA3 -0.178 3.804 3.960 0.036 0.000 0.686 167 G C -0.642 174.276 174.900 0.030 0.000 1.201 167 G CA -0.690 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 5.037 4.740 0.036 0.000 0.257 168 N C 1.178 176.600 175.510 -0.147 0.000 1.064 168 N CA -0.556 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 0.439 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 4.473 4.320 0.036 0.000 0.193 169 K C 1.079 177.498 176.600 -0.300 0.000 1.024 169 K CA 0.258 56.426 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 2.374 111.006 108.800 -0.281 0.000 2.291 170 G HA2 -0.276 3.705 3.960 0.036 0.000 0.287 170 G HA3 -0.276 3.705 3.960 0.036 0.000 0.287 170 G C -0.116 174.587 174.900 -0.329 0.000 0.998 170 G CA 0.618 45.549 45.100 -0.282 0.000 0.728 170 G HN 0.458 nan 8.290 nan 0.000 0.519 171 H N 0.516 119.540 119.070 -0.077 0.000 2.914 171 H HA 0.402 4.979 4.556 0.036 0.000 0.264 171 H C 0.995 176.281 175.328 -0.071 0.000 1.433 171 H CA 0.025 56.036 56.048 -0.062 0.000 1.342 171 H CB 0.195 29.927 29.762 -0.050 0.000 1.582 171 H HN 0.428 nan 8.280 nan 0.000 0.525 172 R N 2.358 122.867 120.500 0.015 0.000 2.778 172 R HA 0.392 4.754 4.340 0.036 0.000 0.277 172 R C -2.553 173.728 176.300 -0.031 0.000 0.977 172 R CA -1.842 54.237 56.100 -0.034 0.000 0.950 172 R CB 1.529 31.775 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 -0.502 176.776 177.300 -0.036 0.000 1.246 173 P CA -0.281 62.784 63.100 -0.059 0.000 0.795 173 P CB 1.007 32.674 31.700 -0.055 0.000 1.006 174 G N -1.005 107.743 108.800 -0.087 0.000 2.815 174 G HA2 0.320 4.302 3.960 0.036 0.000 0.305 174 G HA3 0.320 4.302 3.960 0.036 0.000 0.305 174 G C -1.054 173.843 174.900 -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 2.021 121.958 119.914 0.037 0.000 2.621 175 V HA 0.049 4.190 4.120 0.036 0.000 0.300 175 V C 0.939 177.060 176.094 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 31.842 31.823 0.072 0.000 0.864 175 V HN 0.872 nan 8.190 nan 0.000 0.477 176 K N 3.201 123.649 120.400 0.080 0.000 3.467 176 K HA -0.201 4.141 4.320 0.036 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 30.449 32.500 0.044 0.000 1.312 176 K HN 1.359 nan 8.250 nan 0.000 0.461 177 G N 1.310 110.052 108.800 -0.096 0.000 2.414 177 G HA2 -0.309 3.673 3.960 0.036 0.000 0.340 177 G HA3 -0.309 3.673 3.960 0.036 0.000 0.340 177 G C 0.808 175.354 174.900 -0.590 0.000 0.922 177 G CA 1.490 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 3.792 3.960 0.036 0.000 0.218 178 G HA3 -0.190 3.792 3.960 0.036 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 5.062 4.550 0.038 0.000 0.324 179 Y C 1.625 177.471 175.900 -0.090 0.000 1.267 179 Y CA -0.120 57.906 58.100 -0.123 0.000 1.311 179 Y CB 0.644 38.938 38.460 -0.277 0.000 1.267 179 Y HN 0.592 nan 8.280 nan 0.000 0.516 180 F N -1.145 119.001 119.950 0.328 0.000 3.043 180 F HA -0.198 4.350 4.527 0.036 0.000 0.290 180 F C -2.413 173.440 175.800 0.088 0.000 0.844 180 F CA -1.028 57.076 58.000 0.173 0.000 1.184 180 F CB -1.693 37.335 39.000 0.047 0.000 1.246 180 F HN 0.278 nan 8.300 nan 0.000 0.536 181 P HA 0.142 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 1.552 121.512 119.914 0.076 0.000 2.775 182 V HA 0.306 4.448 4.120 0.036 0.000 0.299 182 V C -2.250 173.865 176.094 0.035 0.000 1.062 182 V CA -2.211 60.134 62.300 0.075 0.000 1.063 182 V CB -0.519 31.326 31.823 0.036 0.000 0.994 182 V HN 0.423 nan 8.190 nan 0.000 0.483 183 P HA 0.119 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 -0.731 62.372 63.100 0.005 0.000 0.781 183 P CB -0.071 31.637 31.700 0.012 0.000 0.877 184 P HA -0.020 nan 4.420 nan 0.000 0.245 184 P C 0.917 178.218 177.300 0.002 0.000 1.212 184 P CA 0.504 63.590 63.100 -0.023 0.000 0.774 184 P CB 0.025 31.726 31.700 0.001 0.000 0.999 185 V N 0.688 120.589 119.914 -0.023 0.000 2.407 185 V HA -0.162 3.979 4.120 0.036 0.000 0.248 185 V C 1.248 177.349 176.094 0.011 0.000 1.055 185 V CA 1.915 64.218 62.300 0.005 0.000 1.049 185 V CB -1.224 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 2.468 186 D HA 0.089 4.750 4.640 0.036 0.000 0.218 186 D C 1.255 177.557 176.300 0.003 0.000 1.155 186 D CA 0.452 54.483 54.000 0.051 0.000 0.924 186 D CB 0.843 41.722 40.800 0.133 0.000 1.029 186 D HN 0.300 nan 8.370 nan 0.000 0.515 187 S N 2.262 117.959 115.700 -0.004 0.000 2.727 187 S HA 0.083 4.575 4.470 0.036 0.000 0.226 187 S C 1.080 175.658 174.600 -0.037 0.000 0.963 187 S CA 0.127 58.320 58.200 -0.012 0.000 0.950 187 S CB -0.007 63.191 63.200 -0.003 0.000 0.779 187 S HN 0.397 nan 8.310 nan 0.000 0.532 188 A N -0.052 122.711 122.820 -0.094 0.000 2.616 188 A HA 0.413 4.755 4.320 0.036 0.000 0.294 188 A C 1.679 179.124 177.584 -0.233 0.000 1.091 188 A CA -0.476 51.466 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 4.174 4.340 0.036 0.000 0.202 189 Q C 0.893 176.829 176.000 -0.108 0.000 0.985 189 Q CA 2.018 57.756 55.803 -0.109 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 0.303 120.686 120.400 -0.029 0.000 2.158 190 D HA -0.156 4.506 4.640 0.036 0.000 0.197 190 D C 2.008 178.280 176.300 -0.047 0.000 0.995 190 D CA 0.969 54.985 54.000 0.027 0.000 0.846 190 D CB -0.259 40.610 40.800 0.115 0.000 0.941 190 D HN 0.331 nan 8.370 nan 0.000 0.456 191 I N 0.381 120.834 120.570 -0.194 0.000 2.133 191 I HA -0.216 3.976 4.170 0.036 0.000 0.238 191 I C 2.540 178.376 176.117 -0.468 0.000 1.074 191 I CA 0.935 61.903 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 4.220 4.340 0.036 0.000 0.240 192 R C 2.567 178.585 176.300 -0.469 0.000 1.139 192 R CA 1.859 57.635 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 0.625 116.098 115.700 -0.378 0.000 2.387 193 S HA -0.155 4.337 4.470 0.036 0.000 0.230 193 S C 1.722 176.292 174.600 -0.051 0.000 1.035 193 S CA 1.125 59.286 58.200 -0.064 0.000 1.014 193 S CB -0.129 63.114 63.200 0.071 0.000 0.836 193 S HN 0.289 nan 8.310 nan 0.000 0.466 194 E N 1.185 121.326 120.200 -0.099 0.000 2.028 194 E HA -0.056 4.316 4.350 0.036 0.000 0.191 194 E C 2.116 178.666 176.600 -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 0.044 119.543 119.600 -0.167 0.000 2.108 195 M HA -0.261 4.241 4.480 0.036 0.000 0.257 195 M C 2.664 178.902 176.300 -0.103 0.000 1.071 195 M CA 1.385 56.587 55.300 -0.163 0.000 1.093 195 M CB -0.749 31.704 32.600 -0.245 0.000 1.345 195 M HN 0.169 nan 8.290 nan 0.000 0.403 196 C N 0.647 119.908 119.300 -0.065 0.000 2.455 196 C HA -0.124 4.358 4.460 0.036 0.000 0.281 196 C C 2.731 177.723 174.990 0.002 0.000 1.237 196 C CA 0.692 59.713 59.018 0.005 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 4.134 4.340 0.036 0.000 0.216 197 L C 2.559 179.416 176.870 -0.022 0.000 1.074 197 L CA 1.591 56.431 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 -0.472 119.417 119.914 -0.042 0.000 2.255 198 V HA -0.350 3.792 4.120 0.036 0.000 0.247 198 V C 2.525 178.581 176.094 -0.063 0.000 1.051 198 V CA 2.231 64.483 62.300 -0.081 0.000 1.018 198 V CB -0.468 31.294 31.823 -0.102 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 4.232 4.480 0.036 0.000 0.257 199 M C 2.249 178.551 176.300 0.003 0.000 1.071 199 M CA 2.048 57.342 55.300 -0.010 0.000 1.093 199 M CB -0.592 32.008 32.600 -0.000 0.000 1.345 199 M HN 0.425 nan 8.290 nan 0.000 0.403 200 E N -0.058 120.143 120.200 0.001 0.000 2.072 200 E HA -0.226 4.146 4.350 0.036 0.000 0.191 200 E C 1.979 178.576 176.600 -0.005 0.000 0.985 200 E CA 1.204 57.606 56.400 0.005 0.000 0.801 200 E CB -0.260 29.445 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 -0.061 4.301 4.340 0.036 0.000 0.206 201 Q C 1.519 177.499 176.000 -0.034 0.000 0.980 201 Q CA 0.936 56.722 55.803 -0.029 0.000 0.869 201 Q CB -0.040 28.663 28.738 -0.057 0.000 0.912 201 Q HN 0.276 nan 8.270 nan 0.000 0.436 202 M N -0.852 118.728 119.600 -0.034 0.000 2.551 202 M HA 0.170 4.672 4.480 0.036 0.000 0.252 202 M C 0.596 176.898 176.300 0.003 0.000 1.219 202 M CA 0.367 55.653 55.300 -0.025 0.000 0.978 202 M CB 0.711 33.297 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 3.733 3.960 0.036 0.000 0.240 203 G HA3 -0.249 3.733 3.960 0.036 0.000 0.240 203 G C 0.013 174.920 174.900 0.013 0.000 1.010 203 G CA -0.334 44.775 45.100 0.014 0.000 0.618 203 G HN 0.338 nan 8.290 nan 0.000 0.516 204 L N 0.573 121.810 121.223 0.023 0.000 2.472 204 L HA 0.585 4.947 4.340 0.036 0.000 0.260 204 L C 0.792 177.672 176.870 0.017 0.000 1.209 204 L CA -0.077 54.781 54.840 0.030 0.000 0.817 204 L CB 1.330 43.432 42.059 0.072 0.000 1.106 204 L HN 0.034 nan 8.230 nan 0.000 0.479 205 V N 2.161 122.080 119.914 0.007 0.000 2.407 205 V HA 0.326 4.468 4.120 0.036 0.000 0.291 205 V C -0.483 175.625 176.094 0.023 0.000 1.018 205 V CA -0.758 61.541 62.300 -0.002 0.000 0.842 205 V CB 1.826 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 5.029 124.966 119.914 0.038 0.000 2.432 206 V HA 0.275 4.417 4.120 0.036 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 1.197 33.064 31.823 0.074 0.000 0.992 206 V HN 0.958 nan 8.190 nan 0.000 0.471 207 E N 3.082 123.315 120.200 0.054 0.000 2.276 207 E HA 0.458 4.830 4.350 0.036 0.000 0.193 207 E C 0.544 177.159 176.600 0.026 0.000 0.983 207 E CA 0.838 57.262 56.400 0.039 0.000 0.861 207 E CB 0.741 30.471 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 0.430 4.771 4.320 0.036 0.000 0.295 208 A C -1.860 175.792 177.584 0.114 0.000 0.992 208 A CA -0.865 51.183 52.037 0.017 0.000 0.603 208 A CB 0.600 19.594 19.000 -0.011 0.000 1.385 208 A HN 0.313 nan 8.150 nan 0.000 0.470 209 H N 0.089 119.184 119.070 0.043 0.000 2.996 209 H HA 0.887 5.464 4.556 0.035 0.000 0.368 209 H C -1.097 174.245 175.328 0.022 0.000 1.185 209 H CA -0.177 55.896 56.048 0.041 0.000 1.160 209 H CB 1.378 31.168 29.762 0.048 0.000 1.820 209 H HN 1.123 nan 8.280 nan 0.000 0.547 210 H N 2.417 121.665 119.070 0.298 0.000 3.029 210 H HA 0.280 4.857 4.556 0.035 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 1.426 31.111 29.762 -0.129 0.000 1.827 210 H HN 1.022 nan 8.280 nan 0.000 0.530 211 H N 2.332 121.217 119.070 -0.309 0.000 2.505 211 H HA 0.612 5.190 4.556 0.036 0.000 0.358 211 H C -0.382 174.415 175.328 -0.886 0.000 1.304 211 H CA -0.657 55.027 56.048 -0.606 0.000 1.393 211 H CB 1.304 30.876 29.762 -0.317 0.000 1.591 211 H HN 0.642 nan 8.280 nan 0.000 0.595 212 E N -1.296 118.032 120.200 -1.453 0.000 2.693 212 E HA -0.030 4.342 4.350 0.036 0.000 0.293 212 E C -0.095 176.451 176.600 -0.091 0.000 1.208 212 E CA -0.237 55.708 56.400 -0.758 0.000 0.988 212 E CB 0.499 30.088 29.700 -0.185 0.000 1.101 212 E HN 0.357 nan 8.360 nan 0.000 0.442 213 V N -0.645 119.448 119.914 0.298 0.000 2.547 213 V HA -0.460 3.682 4.120 0.036 0.000 0.181 213 V C 1.285 177.546 176.094 0.279 0.000 1.064 213 V CA 2.655 65.160 62.300 0.342 0.000 1.227 213 V CB -1.602 30.327 31.823 0.178 0.000 1.149 213 V HN 0.966 nan 8.190 nan 0.000 0.486 214 A N 0.045 122.993 122.820 0.213 0.000 2.445 214 A HA 0.417 4.758 4.320 0.036 0.000 0.242 214 A C 0.641 178.397 177.584 0.286 0.000 1.075 214 A CA 1.090 53.288 52.037 0.269 0.000 0.777 214 A CB 0.322 19.574 19.000 0.419 0.000 1.013 214 A HN 0.615 nan 8.150 nan 0.000 0.493 215 T N 0.714 115.423 114.554 0.258 0.000 2.667 215 T HA 0.401 4.773 4.350 0.036 0.000 0.305 215 T C 0.959 175.838 174.700 0.297 0.000 1.022 215 T CA 1.202 63.413 62.100 0.185 0.000 0.995 215 T CB 0.034 68.960 68.868 0.097 0.000 1.026 215 T HN 2.404 nan 8.240 nan 0.000 0.527 216 A N 0.040 122.953 122.820 0.155 0.000 2.800 216 A HA 0.132 4.473 4.320 0.036 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 -1.576 107.371 108.800 0.245 0.000 2.221 217 G HA2 -0.211 3.771 3.960 0.036 0.000 0.265 217 G HA3 -0.211 3.771 3.960 0.036 0.000 0.265 217 G C -0.025 174.857 174.900 -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 -0.300 119.422 119.800 -0.131 0.000 2.313 218 Q HA 0.494 4.856 4.340 0.036 0.000 0.266 218 Q C 0.230 175.887 176.000 -0.571 0.000 0.989 218 Q CA 0.058 55.419 55.803 -0.737 0.000 0.890 218 Q CB 0.288 28.455 28.738 -0.951 0.000 1.200 218 Q HN 0.564 nan 8.270 nan 0.000 0.396 219 N N 2.263 120.425 118.700 -0.895 0.000 2.525 219 N HA 0.426 5.188 4.740 0.036 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 39.975 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 4.936 4.350 0.036 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 -0.599 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 2.447 122.441 119.914 0.133 0.000 2.443 221 V HA 0.561 4.703 4.120 0.036 0.000 0.293 221 V C -0.280 175.989 176.094 0.292 0.000 1.021 221 V CA -0.611 61.834 62.300 0.242 0.000 0.848 221 V CB 1.266 33.254 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 0.761 5.103 4.320 0.036 0.000 0.287 222 A C 0.454 178.115 177.584 0.127 0.000 1.181 222 A CA -0.193 51.920 52.037 0.126 0.000 0.831 222 A CB 0.315 19.376 19.000 0.102 0.000 1.102 222 A HN 0.894 nan 8.150 nan 0.000 0.513 223 T N 0.442 115.054 114.554 0.096 0.000 2.887 223 T HA 0.616 4.988 4.350 0.036 0.000 0.288 223 T C -0.055 174.672 174.700 0.045 0.000 1.021 223 T CA -0.871 61.280 62.100 0.085 0.000 1.000 223 T CB 1.269 70.209 68.868 0.119 0.000 1.034 223 T HN 0.759 nan 8.240 nan 0.000 0.467 224 R N 1.441 121.951 120.500 0.017 0.000 2.590 224 R HA 0.373 4.735 4.340 0.036 0.000 0.274 224 R C 0.288 176.536 176.300 -0.087 0.000 1.061 224 R CA -0.744 55.342 56.100 -0.024 0.000 1.081 224 R CB 0.077 30.300 30.300 -0.129 0.000 0.984 224 R HN 0.690 nan 8.270 nan 0.000 0.448 225 F N 2.266 122.219 119.950 0.006 0.000 2.587 225 F HA 0.278 4.814 4.527 0.015 0.000 0.319 225 F C -0.007 175.811 175.800 0.030 0.000 1.253 225 F CA -0.566 57.441 58.000 0.011 0.000 1.345 225 F CB 0.203 39.199 39.000 -0.007 0.000 1.172 225 F HN 0.533 nan 8.300 nan 0.000 0.588 226 N N -1.831 116.952 118.700 0.138 0.000 3.355 226 N HA 0.141 4.903 4.740 0.036 0.000 0.238 226 N C -1.589 174.058 175.510 0.229 0.000 1.466 226 N CA 0.002 53.086 53.050 0.057 0.000 0.882 226 N CB 1.228 39.697 38.487 -0.030 0.000 1.406 226 N HN 1.032 nan 8.380 nan 0.000 0.500 227 T N -0.327 114.330 114.554 0.172 0.000 2.905 227 T HA 0.020 4.392 4.350 0.036 0.000 0.299 227 T C 1.950 176.772 174.700 0.204 0.000 1.024 227 T CA 0.373 62.584 62.100 0.186 0.000 1.151 227 T CB 0.034 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 3.008 122.763 119.600 0.259 0.000 2.270 228 M HA -0.258 4.244 4.480 0.036 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 -1.052 31.640 32.600 0.154 0.000 1.288 228 M HN 0.884 nan 8.290 nan 0.000 0.424 229 T N -0.289 114.367 114.554 0.170 0.000 2.737 229 T HA -0.168 4.204 4.350 0.036 0.000 0.265 229 T C 1.667 176.483 174.700 0.194 0.000 1.038 229 T CA 1.771 63.991 62.100 0.199 0.000 1.144 229 T CB -0.241 68.725 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 4.228 4.320 0.036 0.000 0.205 230 K C 2.252 178.917 176.600 0.109 0.000 1.049 230 K CA 1.123 57.481 56.287 0.118 0.000 0.936 230 K CB 0.001 32.553 32.500 0.086 0.000 0.722 230 K HN -0.035 nan 8.250 nan 0.000 0.446 231 K N 0.526 121.009 120.400 0.137 0.000 2.025 231 K HA 0.006 4.348 4.320 0.036 0.000 0.207 231 K C 1.719 178.396 176.600 0.129 0.000 1.049 231 K CA 1.570 57.951 56.287 0.156 0.000 0.933 231 K CB -0.549 32.081 32.500 0.217 0.000 0.714 231 K HN 0.196 nan 8.250 nan 0.000 0.438 232 A N 0.828 123.684 122.820 0.061 0.000 2.024 232 A HA -0.175 4.166 4.320 0.036 0.000 0.220 232 A C 1.671 178.988 177.584 -0.445 0.000 1.164 232 A CA 2.029 53.773 52.037 -0.489 0.000 0.643 232 A CB -0.624 17.731 19.000 -1.074 0.000 0.806 232 A HN 0.378 nan 8.150 nan 0.000 0.451 233 D N -0.055 120.297 120.400 -0.081 0.000 2.078 233 D HA -0.126 4.535 4.640 0.036 0.000 0.193 233 D C 1.946 178.248 176.300 0.004 0.000 0.990 233 D CA 1.476 55.509 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 0.176 120.390 120.200 0.023 0.000 2.171 234 E HA -0.176 4.196 4.350 0.036 0.000 0.197 234 E C 2.087 178.711 176.600 0.040 0.000 0.997 234 E CA 0.417 56.844 56.400 0.044 0.000 0.810 234 E CB 0.029 29.761 29.700 0.053 0.000 0.738 234 E HN 0.255 nan 8.360 nan 0.000 0.467 235 I N 1.457 121.999 120.570 -0.047 0.000 2.179 235 I HA -0.254 3.938 4.170 0.036 0.000 0.242 235 I C 2.428 178.499 176.117 -0.076 0.000 1.088 235 I CA 1.374 62.606 61.300 -0.112 0.000 1.357 235 I CB -1.117 36.740 38.000 -0.238 0.000 1.051 235 I HN 0.148 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 4.207 4.340 0.036 0.000 0.204 236 Q C 2.391 178.417 176.000 0.043 0.000 0.982 236 Q CA 1.479 57.251 55.803 -0.051 0.000 0.850 236 Q CB -0.382 28.334 28.738 -0.035 0.000 0.901 236 Q HN 0.523 nan 8.270 nan 0.000 0.422 237 I N -0.226 120.383 120.570 0.066 0.000 2.179 237 I HA -0.306 3.886 4.170 0.036 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 2.208 122.516 120.300 0.014 0.000 2.014 238 Y HA -0.393 4.178 4.550 0.035 0.000 0.272 238 Y C 2.566 178.453 175.900 -0.022 0.000 1.164 238 Y CA 2.033 60.130 58.100 -0.004 0.000 1.114 238 Y CB -0.215 38.225 38.460 -0.033 0.000 0.961 238 Y HN -0.023 nan 8.280 nan 0.000 0.489 239 K N -1.221 119.253 120.400 0.124 0.000 2.103 239 K HA -0.268 4.074 4.320 0.036 0.000 0.207 239 K C 1.955 178.621 176.600 0.111 0.000 1.048 239 K CA 1.805 58.052 56.287 -0.066 0.000 0.930 239 K CB -0.626 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 0.034 0.000 2.089 240 Y HA -0.259 4.312 4.550 0.036 0.000 0.282 240 Y C 2.092 178.010 175.900 0.031 0.000 1.139 240 Y CA 1.178 59.312 58.100 0.058 0.000 1.123 240 Y CB -0.577 37.909 38.460 0.043 0.000 0.980 240 Y HN -0.255 nan 8.280 nan 0.000 0.493 241 V N -0.611 119.348 119.914 0.074 0.000 2.278 241 V HA -0.375 3.767 4.120 0.036 0.000 0.251 241 V C 2.414 178.401 176.094 -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 -0.308 0.000 2.220 242 V HA -0.344 3.798 4.120 0.036 0.000 0.246 242 V C 2.239 178.092 176.094 -0.402 0.000 1.049 242 V CA 2.615 64.610 62.300 -0.508 0.000 1.003 242 V CB -0.922 30.434 31.823 -0.778 0.000 0.634 242 V HN 0.625 nan 8.190 nan 0.000 0.444 243 H N -0.121 118.791 119.070 -0.263 0.000 2.357 243 H HA -0.221 4.357 4.556 0.036 0.000 0.296 243 H C 2.305 177.438 175.328 -0.325 0.000 1.108 243 H CA 2.260 58.170 56.048 -0.230 0.000 1.273 243 H CB -0.017 29.675 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 4.675 4.740 0.036 0.000 0.182 244 N C 1.850 177.028 175.510 -0.554 0.000 1.020 244 N CA 0.752 53.329 53.050 -0.789 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 1.176 120.861 119.914 -0.382 0.000 2.343 245 V HA -0.232 3.910 4.120 0.036 0.000 0.247 245 V C 2.260 178.287 176.094 -0.112 0.000 1.051 245 V CA 1.908 64.150 62.300 -0.096 0.000 1.036 245 V CB -0.936 30.817 31.823 -0.116 0.000 0.654 245 V HN 0.357 nan 8.190 nan 0.000 0.451 246 A N -0.453 122.249 122.820 -0.196 0.000 1.865 246 A HA -0.349 3.993 4.320 0.036 0.000 0.217 246 A C 2.086 179.673 177.584 0.006 0.000 1.191 246 A CA 2.571 54.528 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 0.765 nan 8.150 nan 0.000 0.444 247 H N -0.519 118.498 119.070 -0.088 0.000 2.289 247 H HA -0.082 4.496 4.556 0.036 0.000 0.296 247 H C 2.208 177.542 175.328 0.010 0.000 1.091 247 H CA 2.128 58.144 56.048 -0.054 0.000 1.274 247 H CB -0.112 29.572 29.762 -0.129 0.000 1.364 247 H HN 0.354 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 4.248 4.340 0.036 0.000 0.224 248 R C 0.955 177.344 176.300 0.147 0.000 1.101 248 R CA 1.142 57.315 56.100 0.122 0.000 0.995 248 R CB -0.144 30.287 30.300 0.219 0.000 0.870 248 R HN 0.403 nan 8.270 nan 0.000 0.463 249 F N -0.414 119.482 119.950 -0.089 0.000 2.639 249 F HA 0.191 4.740 4.527 0.037 0.000 0.300 249 F C 1.340 177.089 175.800 -0.085 0.000 1.109 249 F CA 0.002 57.960 58.000 -0.069 0.000 1.335 249 F CB 0.936 39.903 39.000 -0.055 0.000 1.014 249 F HN 0.138 nan 8.300 nan 0.000 0.537 250 G N 1.307 110.108 108.800 0.002 0.000 2.179 250 G HA2 -0.295 3.687 3.960 0.036 0.000 0.257 250 G HA3 -0.295 3.687 3.960 0.036 0.000 0.257 250 G C 0.241 175.140 174.900 -0.002 0.000 1.010 250 G CA 0.060 45.125 45.100 -0.058 0.000 0.736 250 G HN 0.356 nan 8.290 nan 0.000 0.513 251 K N -0.931 119.483 120.400 0.024 0.000 2.280 251 K HA 0.740 5.082 4.320 0.036 0.000 0.234 251 K C -0.417 176.207 176.600 0.040 0.000 1.028 251 K CA -0.216 56.098 56.287 0.044 0.000 0.882 251 K CB 1.774 34.297 32.500 0.038 0.000 1.194 251 K HN 0.125 nan 8.250 nan 0.000 0.458 252 T N -0.087 114.513 114.554 0.076 0.000 2.949 252 T HA 0.567 4.939 4.350 0.036 0.000 0.300 252 T C -1.431 173.305 174.700 0.060 0.000 0.988 252 T CA -0.550 61.616 62.100 0.110 0.000 0.993 252 T CB 0.956 69.929 68.868 0.176 0.000 0.984 252 T HN 0.597 nan 8.240 nan 0.000 0.442 253 A N 3.471 126.311 122.820 0.034 0.000 2.303 253 A HA 0.812 5.154 4.320 0.036 0.000 0.317 253 A C 0.243 177.832 177.584 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 20.171 19.000 -0.383 0.000 1.131 253 A HN 0.847 nan 8.150 nan 0.000 0.493 254 T N 0.626 115.115 114.554 -0.109 0.000 2.921 254 T HA 0.551 4.923 4.350 0.036 0.000 0.297 254 T C -0.814 173.873 174.700 -0.020 0.000 1.013 254 T CA -0.290 61.861 62.100 0.086 0.000 0.990 254 T CB 0.252 69.266 68.868 0.242 0.000 1.023 254 T HN 0.362 nan 8.240 nan 0.000 0.447 255 F N 3.978 124.030 119.950 0.170 0.000 2.660 255 F HA 0.340 4.890 4.527 0.038 0.000 0.302 255 F C 1.321 177.226 175.800 0.175 0.000 1.103 255 F CA -0.669 57.428 58.000 0.161 0.000 1.340 255 F CB 0.056 39.108 39.000 0.087 0.000 1.048 255 F HN 0.528 nan 8.300 nan 0.000 0.551 256 M N 1.507 121.294 119.600 0.313 0.000 2.239 256 M HA 0.204 4.706 4.480 0.036 0.000 0.348 256 M C -1.675 174.767 176.300 0.237 0.000 1.239 256 M CA -1.380 54.057 55.300 0.228 0.000 1.114 256 M CB 0.526 33.220 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 0.053 177.458 177.300 0.174 0.000 1.153 257 P CA 1.760 64.963 63.100 0.173 0.000 0.858 257 P CB 0.076 31.840 31.700 0.108 0.000 0.789 258 K N -0.384 120.092 120.400 0.126 0.000 2.827 258 K HA 0.255 4.597 4.320 0.036 0.000 0.186 258 K C -1.998 174.627 176.600 0.042 0.000 1.093 258 K CA -2.312 54.029 56.287 0.090 0.000 0.993 258 K CB 0.615 33.150 32.500 0.059 0.000 1.199 258 K HN -0.112 nan 8.250 nan 0.000 0.598 259 P HA -0.121 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 1.037 64.087 63.100 -0.083 0.000 0.889 259 P CB 0.354 31.961 31.700 -0.155 0.000 0.782 260 M N -1.375 118.134 119.600 -0.152 0.000 2.363 260 M HA 0.268 4.770 4.480 0.036 0.000 0.343 260 M C 1.242 177.537 176.300 -0.009 0.000 1.165 260 M CA -0.878 54.377 55.300 -0.076 0.000 1.046 260 M CB 1.715 34.275 32.600 -0.067 0.000 1.648 260 M HN -0.166 nan 8.290 nan 0.000 0.452 261 F N 1.891 121.799 119.950 -0.069 0.000 2.146 261 F HA 0.057 4.606 4.527 0.037 0.000 0.298 261 F C 1.656 177.400 175.800 -0.092 0.000 1.096 261 F CA 1.640 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 0.932 109.434 108.800 -0.497 0.000 3.824 262 G HA2 -0.397 3.585 3.960 0.036 0.000 0.280 262 G HA3 -0.397 3.585 3.960 0.036 0.000 0.280 262 G C -0.269 174.359 174.900 -0.454 0.000 0.963 262 G CA 1.971 46.795 45.100 -0.461 0.000 0.865 262 G HN 0.605 nan 8.290 nan 0.000 1.379 263 D N -2.746 117.564 120.400 -0.150 0.000 2.946 263 D HA 0.342 5.004 4.640 0.036 0.000 0.337 263 D C -0.325 176.130 176.300 0.258 0.000 1.332 263 D CA -0.433 53.686 54.000 0.198 0.000 0.935 263 D CB -0.244 40.709 40.800 0.254 0.000 1.440 263 D HN 0.397 nan 8.370 nan 0.000 0.540 264 N N 0.264 119.251 118.700 0.477 0.000 1.874 264 N HA -0.085 4.677 4.740 0.036 0.000 0.333 264 N C 0.081 175.729 175.510 0.229 0.000 1.214 264 N CA 0.998 54.242 53.050 0.324 0.000 0.856 264 N CB -0.319 38.301 38.487 0.221 0.000 1.109 264 N HN 0.537 nan 8.380 nan 0.000 0.525 265 G N 2.152 111.070 108.800 0.197 0.000 2.508 265 G HA2 0.425 4.407 3.960 0.036 0.000 0.278 265 G HA3 0.425 4.407 3.960 0.036 0.000 0.278 265 G C -0.681 174.318 174.900 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 0.741 5.232 4.470 0.036 0.000 0.297 266 S C -0.015 174.663 174.600 0.129 0.000 1.131 266 S CA -0.126 58.142 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 2.690 267 G HA2 0.622 4.604 3.960 0.036 0.000 0.291 267 G HA3 0.622 4.604 3.960 0.036 0.000 0.291 267 G C -1.408 173.479 174.900 -0.021 0.000 1.403 267 G CA -0.923 44.226 45.100 0.081 0.000 0.864 267 G HN 0.753 nan 8.290 nan 0.000 0.480 268 M N 2.282 121.907 119.600 0.043 0.000 2.182 268 M HA 0.338 4.839 4.480 0.036 0.000 0.285 268 M C -0.597 175.755 176.300 0.086 0.000 0.956 268 M CA -0.533 54.770 55.300 0.005 0.000 0.878 268 M CB -0.116 32.515 32.600 0.051 0.000 1.373 268 M HN 0.718 nan 8.290 nan 0.000 0.393 269 H N 1.423 120.514 119.070 0.036 0.000 2.871 269 H HA 0.114 4.691 4.556 0.035 0.000 0.355 269 H C -0.502 174.846 175.328 0.034 0.000 1.092 269 H CA -0.439 55.633 56.048 0.039 0.000 1.420 269 H CB 0.758 30.567 29.762 0.078 0.000 1.400 269 H HN 0.575 nan 8.280 nan 0.000 0.604 270 C N 3.867 123.270 119.300 0.171 0.000 2.321 270 C HA 0.175 4.657 4.460 0.036 0.000 0.323 270 C C 0.135 175.181 174.990 0.093 0.000 1.191 270 C CA -0.640 58.433 59.018 0.092 0.000 1.455 270 C CB -0.754 27.015 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 5.087 4.556 0.034 0.000 0.322 271 H C -0.136 174.955 175.328 -0.394 0.000 1.082 271 H CA 0.033 55.965 56.048 -0.192 0.000 1.383 271 H CB 0.987 30.673 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 4.816 4.480 0.036 0.000 0.281 272 M C -1.069 174.760 176.300 -0.786 0.000 1.267 272 M CA -0.641 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 0.938 115.988 115.700 -1.084 0.000 2.586 273 S HA 0.677 5.169 4.470 0.036 0.000 0.277 273 S C -1.864 171.974 174.600 -1.270 0.000 1.131 273 S CA -1.088 56.094 58.200 -1.698 0.000 0.848 273 S CB 0.924 63.544 63.200 -0.965 0.000 1.091 273 S HN 0.678 nan 8.310 nan 0.000 0.453 274 L N 1.504 121.919 121.223 -1.346 0.000 2.330 274 L HA 0.960 5.322 4.340 0.036 0.000 0.271 274 L C 0.257 177.013 176.870 -0.191 0.000 1.013 274 L CA -0.700 53.886 54.840 -0.424 0.000 0.816 274 L CB 1.877 43.915 42.059 -0.035 0.000 1.287 274 L HN 1.107 nan 8.230 nan 0.000 0.435 275 A N 2.291 125.066 122.820 -0.076 0.000 2.527 275 A HA 0.823 5.165 4.320 0.036 0.000 0.293 275 A C -1.233 176.363 177.584 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 21.021 19.000 -0.040 0.000 1.313 275 A HN 0.619 nan 8.150 nan 0.000 0.411 276 K N 1.491 121.906 120.400 0.026 0.000 2.651 276 K HA 0.290 4.632 4.320 0.036 0.000 0.259 276 K C -1.055 175.561 176.600 0.027 0.000 1.017 276 K CA -0.514 55.793 56.287 0.034 0.000 0.897 276 K CB 0.538 33.064 32.500 0.042 0.000 1.262 276 K HN 0.779 nan 8.250 nan 0.000 0.460 277 N N 2.877 121.593 118.700 0.026 0.000 2.671 277 N HA -0.205 4.557 4.740 0.036 0.000 0.261 277 N C 0.503 176.025 175.510 0.020 0.000 1.053 277 N CA 1.410 54.473 53.050 0.022 0.000 0.732 277 N CB -1.168 37.331 38.487 0.020 0.000 0.887 277 N HN 1.139 nan 8.380 nan 0.000 0.546 278 G N -1.253 107.560 108.800 0.021 0.000 2.200 278 G HA2 -0.372 3.609 3.960 0.036 0.000 0.268 278 G HA3 -0.372 3.609 3.960 0.036 0.000 0.268 278 G C 0.254 175.160 174.900 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 0.284 114.844 114.554 0.009 0.000 2.824 279 T HA 0.478 4.850 4.350 0.036 0.000 0.280 279 T C -0.040 174.660 174.700 0.001 0.000 0.995 279 T CA -0.580 61.524 62.100 0.007 0.000 1.009 279 T CB 1.618 70.495 68.868 0.014 0.000 0.955 279 T HN 0.208 nan 8.240 nan 0.000 0.452 280 N N 2.746 121.442 118.700 -0.007 0.000 2.482 280 N HA 0.090 4.851 4.740 0.036 0.000 0.242 280 N C 0.619 176.157 175.510 0.047 0.000 1.100 280 N CA -0.615 52.426 53.050 -0.015 0.000 0.946 280 N CB 0.213 38.671 38.487 -0.047 0.000 1.227 280 N HN 0.345 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 4.325 4.340 0.036 0.000 0.230 281 L C 1.152 178.179 176.870 0.262 0.000 1.163 281 L CA 0.940 55.878 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 -1.527 118.362 119.950 -0.100 0.000 2.765 282 F HA 0.177 4.732 4.527 0.047 0.000 0.302 282 F C 1.513 177.255 175.800 -0.095 0.000 1.111 282 F CA -0.659 57.269 58.000 -0.120 0.000 1.359 282 F CB -0.489 38.402 39.000 -0.182 0.000 1.097 282 F HN 0.025 nan 8.300 nan 0.000 0.577 283 S N -0.782 114.962 115.700 0.075 0.000 2.578 283 S HA 0.842 5.333 4.470 0.036 0.000 0.283 283 S C 0.111 174.706 174.600 -0.008 0.000 1.195 283 S CA 0.104 58.314 58.200 0.017 0.000 1.050 283 S CB 2.090 65.294 63.200 0.007 0.000 1.012 283 S HN 0.265 nan 8.310 nan 0.000 0.511 284 G N 1.368 110.155 108.800 -0.021 0.000 2.588 284 G HA2 0.455 4.436 3.960 0.036 0.000 0.281 284 G HA3 0.455 4.436 3.960 0.036 0.000 0.281 284 G C -1.415 173.472 174.900 -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 4.889 4.640 0.036 0.000 0.215 285 D C 0.796 177.090 176.300 -0.009 0.000 1.154 285 D CA -0.080 53.910 54.000 -0.017 0.000 0.832 285 D CB 0.688 41.480 40.800 -0.013 0.000 1.008 285 D HN 0.189 nan 8.370 nan 0.000 0.506 286 K N 0.144 120.542 120.400 -0.003 0.000 2.761 286 K HA 0.148 4.490 4.320 0.036 0.000 0.286 286 K C -0.017 176.625 176.600 0.071 0.000 1.019 286 K CA -0.860 55.447 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 0.072 nan 8.250 nan 0.000 0.509 287 Y N 1.012 121.308 120.300 -0.006 0.000 2.996 287 Y HA -0.136 4.435 4.550 0.035 0.000 0.347 287 Y C 0.905 176.803 175.900 -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 3.736 126.292 122.820 -0.440 0.000 2.790 288 A HA -0.179 4.162 4.320 0.036 0.000 0.277 288 A C 1.697 179.215 177.584 -0.111 0.000 1.435 288 A CA 1.544 53.398 52.037 -0.306 0.000 0.877 288 A CB -2.256 16.593 19.000 -0.251 0.000 1.007 288 A HN 2.567 nan 8.150 nan 0.000 0.613 289 G N -3.083 105.672 108.800 -0.075 0.000 2.157 289 G HA2 -0.180 3.802 3.960 0.036 0.000 0.248 289 G HA3 -0.180 3.802 3.960 0.036 0.000 0.248 289 G C 0.101 174.986 174.900 -0.024 0.000 0.979 289 G CA 0.341 45.414 45.100 -0.045 0.000 0.650 289 G HN 1.332 nan 8.290 nan 0.000 0.529 290 L N 1.491 122.708 121.223 -0.009 0.000 2.436 290 L HA 0.556 4.918 4.340 0.036 0.000 0.265 290 L C 1.506 178.335 176.870 -0.068 0.000 1.168 290 L CA 0.083 54.904 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 0.457 nan 8.230 nan 0.000 0.462 291 S N 0.033 115.660 115.700 -0.121 0.000 2.707 291 S HA 0.132 4.624 4.470 0.036 0.000 0.276 291 S C 0.778 175.252 174.600 -0.209 0.000 1.179 291 S CA -0.532 57.590 58.200 -0.129 0.000 0.992 291 S CB 1.508 64.643 63.200 -0.108 0.000 1.030 291 S HN 0.743 nan 8.310 nan 0.000 0.554 292 E N 0.213 120.304 120.200 -0.183 0.000 2.051 292 E HA -0.251 4.121 4.350 0.036 0.000 0.192 292 E C 2.050 178.420 176.600 -0.384 0.000 0.991 292 E CA 1.422 57.654 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 0.436 120.109 119.800 -0.212 0.000 2.047 293 Q HA -0.291 4.071 4.340 0.036 0.000 0.211 293 Q C 1.999 177.756 176.000 -0.405 0.000 1.005 293 Q CA 2.725 58.430 55.803 -0.163 0.000 0.866 293 Q CB -0.549 28.115 28.738 -0.124 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 -0.221 4.120 4.320 0.036 0.000 0.218 294 A C 2.066 179.317 177.584 -0.554 0.000 1.188 294 A CA 1.887 53.250 52.037 -1.123 0.000 0.631 294 A CB -0.924 17.472 19.000 -1.007 0.000 0.822 294 A HN 0.452 nan 8.150 nan 0.000 0.447 295 L N -2.115 118.798 121.223 -0.516 0.000 2.191 295 L HA -0.173 4.189 4.340 0.036 0.000 0.212 295 L C 2.419 179.020 176.870 -0.449 0.000 1.103 295 L CA 1.116 55.620 54.840 -0.559 0.000 0.769 295 L CB -0.585 41.092 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 4.341 4.550 0.035 0.000 0.292 296 Y C 2.486 178.322 175.900 -0.105 0.000 1.130 296 Y CA 0.622 58.625 58.100 -0.162 0.000 1.179 296 Y CB -0.911 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 4.286 4.550 0.038 0.000 0.282 297 Y C 2.360 178.221 175.900 -0.064 0.000 1.152 297 Y CA 1.803 59.888 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 -0.506 120.087 120.570 0.038 0.000 2.194 298 I HA -0.352 3.840 4.170 0.036 0.000 0.246 298 I C 2.600 178.625 176.117 -0.153 0.000 1.093 298 I CA 1.588 62.828 61.300 -0.100 0.000 1.355 298 I CB -1.263 36.514 38.000 -0.372 0.000 1.046 298 I HN 0.409 nan 8.210 nan 0.000 0.413 299 G N 0.622 109.314 108.800 -0.180 0.000 2.418 299 G HA2 -0.177 3.805 3.960 0.036 0.000 0.217 299 G HA3 -0.177 3.805 3.960 0.036 0.000 0.217 299 G C 1.688 176.486 174.900 -0.169 0.000 1.158 299 G CA 0.873 45.880 45.100 -0.155 0.000 0.771 299 G HN 0.501 nan 8.290 nan 0.000 0.545 300 G N 0.532 109.236 108.800 -0.161 0.000 2.433 300 G HA2 -0.153 3.829 3.960 0.036 0.000 0.216 300 G HA3 -0.153 3.829 3.960 0.036 0.000 0.216 300 G C 1.808 176.558 174.900 -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 1.556 121.389 119.914 -0.134 0.000 2.282 301 V HA -0.225 3.916 4.120 0.036 0.000 0.249 301 V C 2.813 178.897 176.094 -0.016 0.000 1.057 301 V CA 1.777 64.071 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 -0.302 120.231 120.570 -0.062 0.000 2.286 302 I HA -0.258 3.934 4.170 0.036 0.000 0.248 302 I C 2.568 178.590 176.117 -0.158 0.000 1.115 302 I CA 1.798 63.054 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 0.538 120.763 120.400 -0.293 0.000 2.025 303 K HA -0.167 4.175 4.320 0.036 0.000 0.207 303 K C 1.839 178.171 176.600 -0.447 0.000 1.049 303 K CA 1.304 57.333 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 -0.140 118.763 119.070 -0.278 0.000 2.526 304 H HA 0.210 4.787 4.556 0.036 0.000 0.274 304 H C 1.600 176.859 175.328 -0.115 0.000 0.999 304 H CA 0.495 56.343 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 2.142 124.954 122.820 -0.013 0.000 1.873 305 A HA -0.324 4.018 4.320 0.036 0.000 0.219 305 A C 2.323 179.889 177.584 -0.029 0.000 1.269 305 A CA 2.276 54.285 52.037 -0.045 0.000 0.671 305 A CB -0.472 18.418 19.000 -0.184 0.000 0.842 305 A HN 0.360 nan 8.150 nan 0.000 0.460 306 K N -0.692 119.692 120.400 -0.027 0.000 2.113 306 K HA -0.155 4.187 4.320 0.036 0.000 0.208 306 K C 2.267 178.921 176.600 0.089 0.000 1.047 306 K CA 1.298 57.597 56.287 0.021 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 1.462 124.355 122.820 0.121 0.000 1.872 307 A HA -0.088 4.254 4.320 0.036 0.000 0.214 307 A C 2.107 179.795 177.584 0.173 0.000 1.187 307 A CA 1.020 53.150 52.037 0.155 0.000 0.614 307 A CB -0.489 18.658 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 3.870 4.170 0.036 0.000 0.248 308 I C 2.180 178.478 176.117 0.302 0.000 1.111 308 I CA 1.584 63.056 61.300 0.286 0.000 1.382 308 I CB -0.823 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 4.516 4.740 0.036 0.000 0.196 309 N C 2.015 177.703 175.510 0.296 0.000 1.034 309 N CA 1.482 54.712 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 0.836 123.804 122.820 0.248 0.000 2.042 310 A HA -0.163 4.179 4.320 0.036 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 4.470 4.340 0.036 0.000 0.203 311 L C 2.590 179.576 176.870 0.193 0.000 1.068 311 L CA 0.945 55.852 54.840 0.111 0.000 0.811 311 L CB -0.433 41.627 42.059 0.002 0.000 0.989 311 L HN 0.368 nan 8.230 nan 0.000 0.467 312 A N -0.671 122.286 122.820 0.229 0.000 2.275 312 A HA 0.125 4.467 4.320 0.036 0.000 0.212 312 A C 0.550 178.260 177.584 0.210 0.000 1.201 312 A CA 0.168 52.340 52.037 0.224 0.000 0.843 312 A CB -0.146 19.007 19.000 0.255 0.000 0.873 312 A HN 0.455 nan 8.150 nan 0.000 0.492 313 N N -0.205 118.616 118.700 0.201 0.000 2.679 313 N HA 0.111 4.873 4.740 0.036 0.000 0.240 313 N C -2.822 172.775 175.510 0.145 0.000 1.537 313 N CA -0.525 52.574 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 0.048 nan 8.380 nan 0.000 0.524 314 P HA -0.022 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 1.000 64.239 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 -4.967 109.679 114.554 0.153 0.000 2.887 315 T HA 0.343 4.715 4.350 0.036 0.000 0.288 315 T C 1.310 176.152 174.700 0.236 0.000 1.021 315 T CA -0.224 61.962 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 4.171 4.350 0.036 0.000 0.269 316 T C 1.715 176.572 174.700 0.262 0.000 1.042 316 T CA 1.506 63.776 62.100 0.284 0.000 1.140 316 T CB -0.736 68.225 68.868 0.154 0.000 0.864 316 T HN 0.745 nan 8.240 nan 0.000 0.455 317 N N 0.876 119.662 118.700 0.144 0.000 2.223 317 N HA -0.131 4.631 4.740 0.036 0.000 0.185 317 N C 1.974 177.521 175.510 0.062 0.000 1.016 317 N CA 1.321 54.430 53.050 0.099 0.000 0.863 317 N CB -0.292 38.234 38.487 0.065 0.000 0.983 317 N HN 0.405 nan 8.380 nan 0.000 0.429 318 S N -0.156 115.532 115.700 -0.019 0.000 2.387 318 S HA -0.152 4.340 4.470 0.036 0.000 0.230 318 S C 1.298 175.699 174.600 -0.333 0.000 1.035 318 S CA 1.160 59.232 58.200 -0.213 0.000 1.014 318 S CB -0.359 62.599 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 2.546 319 Y HA 0.140 4.712 4.550 0.037 0.000 0.287 319 Y C 2.086 178.035 175.900 0.082 0.000 1.158 319 Y CA 0.369 58.524 58.100 0.092 0.000 1.307 319 Y CB 0.022 38.528 38.460 0.076 0.000 1.036 319 Y HN 0.045 nan 8.280 nan 0.000 0.532 320 K N 0.131 120.624 120.400 0.156 0.000 2.365 320 K HA -0.018 4.324 4.320 0.036 0.000 0.197 320 K C 2.072 178.714 176.600 0.070 0.000 1.042 320 K CA 0.358 56.715 56.287 0.116 0.000 0.987 320 K CB 0.122 32.684 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 4.453 4.340 0.036 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 3.936 125.228 121.223 0.114 0.000 2.449 322 L HA 0.127 4.489 4.340 0.036 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 -0.064 42.093 42.059 0.162 0.000 1.384 322 L HN 0.145 nan 8.230 nan 0.000 0.438 323 V N -0.027 119.986 119.914 0.165 0.000 3.147 323 V HA 0.650 4.792 4.120 0.036 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 0.952 177.764 177.300 -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 0.663 108.568 108.800 -1.493 0.000 2.195 325 G HA2 -0.274 3.708 3.960 0.036 0.000 0.246 325 G HA3 -0.274 3.708 3.960 0.036 0.000 0.246 325 G C 0.069 174.513 174.900 -0.760 0.000 0.984 325 G CA -0.179 44.376 45.100 -0.908 0.000 0.633 325 G HN 0.521 nan 8.290 nan 0.000 0.525 326 Y N 0.764 120.974 120.300 -0.150 0.000 2.672 326 Y HA 0.463 5.034 4.550 0.036 0.000 0.272 326 Y C 1.051 177.009 175.900 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 38.447 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 4.126 4.350 0.036 0.000 0.271 327 E C 0.073 176.852 176.600 0.299 0.000 1.049 327 E CA 0.607 57.181 56.400 0.290 0.000 0.817 327 E CB -1.384 28.450 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 0.320 0.000 2.277 328 A HA 0.560 4.902 4.320 0.036 0.000 0.318 328 A C -2.482 175.297 177.584 0.324 0.000 1.339 328 A CA -1.406 50.803 52.037 0.287 0.000 0.875 328 A CB 0.751 19.901 19.000 0.250 0.000 1.158 328 A HN -0.135 nan 8.150 nan 0.000 0.514 329 P HA 0.313 nan 4.420 nan 0.000 0.285 329 P C 0.823 178.266 177.300 0.237 0.000 1.259 329 P CA -0.337 62.922 63.100 0.265 0.000 0.794 329 P CB 1.481 33.280 31.700 0.165 0.000 0.940 330 V N -0.651 119.392 119.914 0.215 0.000 3.570 330 V HA 0.221 4.363 4.120 0.036 0.000 0.257 330 V C 0.721 176.870 176.094 0.092 0.000 1.272 330 V CA 0.421 62.810 62.300 0.149 0.000 1.079 330 V CB -0.585 31.331 31.823 0.155 0.000 0.829 330 V HN 0.250 nan 8.190 nan 0.000 0.454 331 M N 2.243 121.902 119.600 0.098 0.000 2.227 331 M HA 0.299 4.801 4.480 0.036 0.000 0.349 331 M C -0.348 175.983 176.300 0.052 0.000 1.443 331 M CA -0.476 54.858 55.300 0.057 0.000 1.110 331 M CB 0.543 33.166 32.600 0.039 0.000 1.773 331 M HN 0.157 nan 8.290 nan 0.000 0.463 332 L N 4.149 125.388 121.223 0.027 0.000 2.391 332 L HA 0.388 4.750 4.340 0.036 0.000 0.249 332 L C 0.316 177.219 176.870 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 2.136 125.005 122.820 0.082 0.000 2.564 333 A HA 0.832 5.174 4.320 0.036 0.000 0.288 333 A C -1.552 176.133 177.584 0.168 0.000 1.164 333 A CA -0.535 51.567 52.037 0.107 0.000 0.712 333 A CB 1.527 20.536 19.000 0.015 0.000 1.303 333 A HN 0.333 nan 8.150 nan 0.000 0.418 334 Y N -1.073 119.177 120.300 -0.084 0.000 2.536 334 Y HA 0.898 5.470 4.550 0.037 0.000 0.347 334 Y C -0.267 175.553 175.900 -0.134 0.000 1.000 334 Y CA -1.266 56.778 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 1.270 nan 8.280 nan 0.000 0.468 335 S N 0.239 115.877 115.700 -0.104 0.000 2.622 335 S HA 0.622 5.114 4.470 0.036 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 0.775 63.910 63.200 -0.109 0.000 1.082 335 S HN 1.525 nan 8.310 nan 0.000 0.456 336 A N 2.134 125.085 122.820 0.219 0.000 2.115 336 A HA 0.281 4.623 4.320 0.036 0.000 0.211 336 A C 1.647 179.252 177.584 0.035 0.000 1.169 336 A CA 1.107 53.212 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 1.111 121.632 120.500 0.035 0.000 1.981 337 R HA 0.089 4.451 4.340 0.036 0.000 0.207 337 R C 0.578 176.864 176.300 -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 0.882 119.560 118.700 -0.037 0.000 2.365 338 N HA -0.062 4.700 4.740 0.036 0.000 0.265 338 N C -0.476 174.990 175.510 -0.074 0.000 1.288 338 N CA 0.365 53.375 53.050 -0.067 0.000 0.869 338 N CB 0.480 38.918 38.487 -0.082 0.000 1.071 338 N HN 0.390 nan 8.380 nan 0.000 0.480 339 R N 1.775 122.218 120.500 -0.096 0.000 2.586 339 R HA 0.174 4.536 4.340 0.036 0.000 0.306 339 R C 0.412 176.615 176.300 -0.162 0.000 1.079 339 R CA -0.071 55.974 56.100 -0.093 0.000 1.083 339 R CB 0.247 30.513 30.300 -0.057 0.000 1.306 339 R HN 0.496 nan 8.270 nan 0.000 0.567 340 S N 0.155 115.727 115.700 -0.215 0.000 2.524 340 S HA 0.147 4.639 4.470 0.036 0.000 0.216 340 S C 0.853 175.388 174.600 -0.107 0.000 0.987 340 S CA -0.247 57.766 58.200 -0.312 0.000 0.909 340 S CB 0.691 63.690 63.200 -0.335 0.000 0.781 340 S HN 0.353 nan 8.310 nan 0.000 0.521 341 A N 2.112 124.894 122.820 -0.064 0.000 2.366 341 A HA 0.505 4.846 4.320 0.036 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 -0.003 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 1.954 117.716 115.700 0.103 0.000 2.453 342 S HA 0.011 4.503 4.470 0.036 0.000 0.231 342 S C 0.372 175.068 174.600 0.160 0.000 1.005 342 S CA 0.734 59.041 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 1.537 122.190 120.570 0.139 0.000 2.378 343 I HA 0.473 4.664 4.170 0.036 0.000 0.291 343 I C 0.214 176.381 176.117 0.084 0.000 0.992 343 I CA -0.368 61.002 61.300 0.116 0.000 1.154 343 I CB 1.482 39.570 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 5.003 4.340 0.036 0.000 0.289 344 R C -1.254 175.052 176.300 0.010 0.000 0.965 344 R CA -0.879 55.233 56.100 0.020 0.000 0.899 344 R CB 1.747 32.037 30.300 -0.016 0.000 1.173 344 R HN 0.429 nan 8.270 nan 0.000 0.456 345 I N 5.580 126.182 120.570 0.053 0.000 2.330 345 I HA 0.272 4.464 4.170 0.036 0.000 0.286 345 I C -2.054 174.060 176.117 -0.004 0.000 1.025 345 I CA -2.853 58.475 61.300 0.046 0.000 1.197 345 I CB 1.006 39.108 38.000 0.169 0.000 1.358 345 I HN 0.318 nan 8.210 nan 0.000 0.467 346 P HA 0.114 nan 4.420 nan 0.000 0.271 346 P C -0.273 177.000 177.300 -0.044 0.000 1.220 346 P CA -0.054 63.008 63.100 -0.062 0.000 0.768 346 P CB 1.235 32.867 31.700 -0.113 0.000 0.848 347 V N 4.917 124.810 119.914 -0.035 0.000 2.546 347 V HA 0.372 4.514 4.120 0.036 0.000 0.284 347 V C 0.701 176.774 176.094 -0.036 0.000 1.050 347 V CA -0.188 62.086 62.300 -0.044 0.000 0.981 347 V CB 1.431 33.223 31.823 -0.050 0.000 0.990 347 V HN 0.503 nan 8.190 nan 0.000 0.474 348 V N 3.851 123.742 119.914 -0.039 0.000 2.924 348 V HA 0.688 4.830 4.120 0.036 0.000 0.300 348 V C 0.720 176.796 176.094 -0.031 0.000 1.227 348 V CA 0.168 62.449 62.300 -0.031 0.000 0.954 348 V CB 1.801 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 4.213 4.320 0.036 0.000 0.220 349 A C 1.566 179.136 177.584 -0.024 0.000 1.407 349 A CA 2.587 54.610 52.037 -0.023 0.000 0.766 349 A CB -1.347 17.643 19.000 -0.017 0.000 0.838 349 A HN 2.066 nan 8.150 nan 0.000 0.482 350 S N -0.395 115.293 115.700 -0.021 0.000 2.617 350 S HA 0.328 4.820 4.470 0.036 0.000 0.255 350 S C -1.254 173.331 174.600 -0.026 0.000 1.318 350 S CA -0.253 57.935 58.200 -0.020 0.000 0.978 350 S CB 0.305 63.495 63.200 -0.016 0.000 0.961 350 S HN 0.463 nan 8.310 nan 0.000 0.582 351 P HA 0.160 nan 4.420 nan 0.000 0.238 351 P C 0.856 178.137 177.300 -0.031 0.000 1.183 351 P CA 0.318 63.404 63.100 -0.024 0.000 0.813 351 P CB 0.117 31.807 31.700 -0.016 0.000 0.944 352 K N 0.861 121.242 120.400 -0.031 0.000 2.218 352 K HA -0.048 4.294 4.320 0.036 0.000 0.205 352 K C 1.730 178.285 176.600 -0.076 0.000 1.046 352 K CA 1.394 57.656 56.287 -0.042 0.000 0.933 352 K CB -0.729 31.756 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 0.129 4.471 4.320 0.036 0.000 0.255 353 A C 0.542 178.062 177.584 -0.106 0.000 1.274 353 A CA -0.367 51.608 52.037 -0.103 0.000 0.920 353 A CB 0.059 19.019 19.000 -0.066 0.000 1.033 353 A HN 0.013 nan 8.150 nan 0.000 0.516 354 R N 1.581 122.033 120.500 -0.080 0.000 2.590 354 R HA 0.447 4.809 4.340 0.036 0.000 0.274 354 R C 0.519 176.774 176.300 -0.075 0.000 1.061 354 R CA 0.669 56.737 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 2.617 123.079 120.500 -0.063 0.000 2.944 355 R HA 0.425 4.787 4.340 0.036 0.000 0.270 355 R C -1.181 175.080 176.300 -0.065 0.000 0.989 355 R CA -0.937 55.105 56.100 -0.096 0.000 0.853 355 R CB 0.387 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 -2.445 118.056 120.570 -0.115 0.000 2.892 356 I HA 0.645 4.837 4.170 0.036 0.000 0.306 356 I C -1.063 174.913 176.117 -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 3.768 123.851 120.200 -0.196 0.000 2.220 357 E HA 0.468 4.840 4.350 0.036 0.000 0.256 357 E C -1.820 174.764 176.600 -0.027 0.000 0.881 357 E CA -0.731 55.581 56.400 -0.148 0.000 0.766 357 E CB 2.147 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 4.348 4.120 0.036 0.000 0.267 358 V C 1.363 177.392 176.094 -0.108 0.000 1.040 358 V CA -0.262 62.005 62.300 -0.055 0.000 0.866 358 V CB 0.849 32.598 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 4.308 4.340 0.036 0.000 0.213 359 R C 1.811 178.156 176.300 0.076 0.000 1.055 359 R CA 1.316 57.365 56.100 -0.084 0.000 0.995 359 R CB -0.051 30.100 30.300 -0.248 0.000 0.893 359 R HN 0.765 nan 8.270 nan 0.000 0.459 360 F N -0.205 119.824 119.950 0.132 0.000 2.407 360 F HA 0.360 4.911 4.527 0.039 0.000 0.299 360 F C -1.538 174.357 175.800 0.158 0.000 1.097 360 F CA -1.241 56.845 58.000 0.144 0.000 1.422 360 F CB -1.636 37.439 39.000 0.124 0.000 1.067 360 F HN -0.153 nan 8.300 nan 0.000 0.539 361 P HA 0.040 nan 4.420 nan 0.000 0.265 361 P C -0.805 176.572 177.300 0.128 0.000 1.187 361 P CA 0.411 63.527 63.100 0.026 0.000 0.766 361 P CB 0.677 32.346 31.700 -0.052 0.000 0.820 362 D N 2.523 123.000 120.400 0.129 0.000 2.497 362 D HA 0.372 5.034 4.640 0.036 0.000 0.243 362 D C -2.230 174.134 176.300 0.107 0.000 1.039 362 D CA -1.990 52.083 54.000 0.121 0.000 1.052 362 D CB -0.323 40.545 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 1.228 178.564 177.300 0.060 0.000 1.150 363 P CA 2.247 65.415 63.100 0.113 0.000 0.837 363 P CB -0.152 31.723 31.700 0.291 0.000 0.786 364 A N -0.463 122.420 122.820 0.105 0.000 2.125 364 A HA 0.075 4.417 4.320 0.036 0.000 0.219 364 A C 1.312 178.936 177.584 0.067 0.000 1.156 364 A CA 0.881 52.972 52.037 0.090 0.000 0.671 364 A CB -1.341 17.721 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 4.645 4.320 0.036 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 3.023 121.750 118.700 0.045 0.000 2.405 366 N HA 0.125 4.886 4.740 0.036 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 39.404 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 -1.174 0.000 1.172 367 P CA 1.872 64.306 63.100 -1.109 0.000 0.925 367 P CB -0.077 30.914 31.700 -1.181 0.000 0.793 368 Y N -0.858 119.130 120.300 -0.519 0.000 2.014 368 Y HA -0.238 4.331 4.550 0.031 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 -0.294 0.000 1.114 368 Y CB -1.443 36.932 38.460 -0.140 0.000 0.961 368 Y HN -0.143 nan 8.280 nan 0.000 0.489 369 L N -1.001 120.297 121.223 0.125 0.000 2.012 369 L HA -0.299 4.063 4.340 0.036 0.000 0.210 369 L C 2.797 179.760 176.870 0.156 0.000 1.073 369 L CA 1.493 56.446 54.840 0.189 0.000 0.748 369 L CB -1.107 41.045 42.059 0.155 0.000 0.891 369 L HN 0.507 nan 8.230 nan 0.000 0.431 370 C N 0.431 119.773 119.300 0.070 0.000 2.413 370 C HA -0.235 4.246 4.460 0.036 0.000 0.277 370 C C 2.804 177.997 174.990 0.338 0.000 1.228 370 C CA 0.796 59.912 59.018 0.164 0.000 1.731 370 C CB -1.049 26.767 27.740 0.127 0.000 2.042 370 C HN 0.426 nan 8.230 nan 0.000 0.468 371 F N 1.299 121.226 119.950 -0.039 0.000 2.095 371 F HA -0.155 4.392 4.527 0.034 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 -0.832 37.670 39.000 -0.829 0.000 0.987 371 F HN 0.362 nan 8.300 nan 0.000 0.475 372 A N 0.640 123.628 122.820 0.280 0.000 1.873 372 A HA -0.247 4.095 4.320 0.036 0.000 0.218 372 A C 2.374 180.138 177.584 0.301 0.000 1.193 372 A CA 2.144 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 -1.000 121.971 122.820 0.251 0.000 1.917 373 A HA -0.099 4.242 4.320 0.036 0.000 0.219 373 A C 2.066 179.837 177.584 0.312 0.000 1.182 373 A CA 1.924 54.061 52.037 0.168 0.000 0.633 373 A CB -0.568 18.489 19.000 0.094 0.000 0.819 373 A HN 0.424 nan 8.150 nan 0.000 0.448 374 L N -0.553 120.885 121.223 0.359 0.000 2.017 374 L HA -0.125 4.236 4.340 0.036 0.000 0.208 374 L C 2.462 179.517 176.870 0.308 0.000 1.073 374 L CA 1.533 56.594 54.840 0.368 0.000 0.745 374 L CB -1.040 41.314 42.059 0.492 0.000 0.894 374 L HN 0.476 nan 8.230 nan 0.000 0.432 375 L N -1.060 120.428 121.223 0.441 0.000 2.017 375 L HA -0.232 4.130 4.340 0.036 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 0.408 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 4.380 4.480 0.036 0.000 0.263 376 M C 2.368 178.853 176.300 0.308 0.000 1.062 376 M CA 1.601 57.015 55.300 0.191 0.000 1.105 376 M CB -1.471 31.160 32.600 0.051 0.000 1.385 376 M HN 0.370 nan 8.290 nan 0.000 0.417 377 A N 0.091 123.104 122.820 0.323 0.000 2.016 377 A HA 0.143 4.485 4.320 0.036 0.000 0.217 377 A C 2.419 179.952 177.584 -0.085 0.000 1.162 377 A CA 1.530 53.652 52.037 0.142 0.000 0.662 377 A CB -1.113 17.943 19.000 0.094 0.000 0.812 377 A HN 0.496 nan 8.150 nan 0.000 0.450 378 G N -0.067 108.497 108.800 -0.393 0.000 2.394 378 G HA2 -0.087 3.895 3.960 0.036 0.000 0.215 378 G HA3 -0.087 3.895 3.960 0.036 0.000 0.215 378 G C 1.517 176.236 174.900 -0.303 0.000 1.165 378 G CA 0.875 45.343 45.100 -1.053 0.000 0.784 378 G HN 0.403 nan 8.290 nan 0.000 0.535 379 L N 0.518 121.731 121.223 -0.017 0.000 2.046 379 L HA -0.073 4.289 4.340 0.036 0.000 0.208 379 L C 2.536 179.492 176.870 0.143 0.000 1.077 379 L CA 1.495 56.440 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 0.297 120.780 120.400 0.138 0.000 2.218 380 D HA -0.145 4.517 4.640 0.036 0.000 0.204 380 D C 1.955 178.288 176.300 0.055 0.000 0.976 380 D CA 1.320 55.404 54.000 0.140 0.000 0.853 380 D CB 0.257 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 0.642 109.445 108.800 0.004 0.000 2.448 381 G HA2 -0.103 3.879 3.960 0.036 0.000 0.218 381 G HA3 -0.103 3.879 3.960 0.036 0.000 0.218 381 G C 1.855 176.733 174.900 -0.037 0.000 1.135 381 G CA 0.064 45.142 45.100 -0.037 0.000 0.784 381 G HN 0.283 nan 8.290 nan 0.000 0.543 382 I N -0.001 120.579 120.570 0.016 0.000 2.235 382 I HA -0.052 4.140 4.170 0.036 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 0.882 121.263 120.400 -0.031 0.000 2.001 383 K HA -0.190 4.152 4.320 0.036 0.000 0.214 383 K C 1.283 177.823 176.600 -0.101 0.000 1.050 383 K CA 1.769 58.036 56.287 -0.034 0.000 0.934 383 K CB -0.398 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 1.392 120.033 118.700 -0.099 0.000 2.421 384 N HA -0.009 4.752 4.740 0.036 0.000 0.201 384 N C -0.830 174.538 175.510 -0.237 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 4.147 4.320 0.036 0.000 0.270 385 K C -0.289 176.077 176.600 -0.389 0.000 0.901 385 K CA 0.736 56.400 56.287 -1.038 0.000 0.688 385 K CB -1.648 30.425 32.500 -0.711 0.000 1.460 385 K HN 0.487 nan 8.250 nan 0.000 0.458 386 I N 1.731 122.209 120.570 -0.152 0.000 2.421 386 I HA 0.008 4.200 4.170 0.036 0.000 0.291 386 I C 1.320 177.572 176.117 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 9.588 128.743 119.070 0.142 0.000 2.767 387 H HA 0.157 4.735 4.556 0.037 0.000 0.316 387 H C -1.433 173.893 175.328 -0.003 0.000 1.059 387 H CA -1.242 54.865 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 0.057 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 0.805 63.754 63.100 -0.252 0.000 0.765 388 P CB 0.495 31.808 31.700 -0.644 0.000 0.936 389 G N 0.957 109.897 108.800 0.233 0.000 2.598 389 G HA2 -0.195 3.787 3.960 0.036 0.000 0.244 389 G HA3 -0.195 3.787 3.960 0.036 0.000 0.244 389 G C -0.722 174.342 174.900 0.273 0.000 1.302 389 G CA -0.530 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 1.403 121.676 120.200 0.123 0.000 2.266 390 E HA 0.495 4.867 4.350 0.036 0.000 0.277 390 E C -1.999 174.443 176.600 -0.263 0.000 1.018 390 E CA -1.554 54.834 56.400 -0.021 0.000 0.840 390 E CB 0.889 30.567 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 -1.466 0.000 0.876 392 M N 3.049 122.395 119.600 -0.423 0.000 2.108 392 M HA 0.110 4.611 4.480 0.036 0.000 0.347 392 M C 0.205 176.411 176.300 -0.156 0.000 1.326 392 M CA 0.597 55.770 55.300 -0.213 0.000 1.126 392 M CB 0.023 32.532 32.600 -0.152 0.000 1.606 392 M HN 0.282 nan 8.290 nan 0.000 0.462 393 D N 1.568 121.906 120.400 -0.104 0.000 2.571 393 D HA 0.123 4.785 4.640 0.036 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 4.617 4.320 0.036 0.000 0.325 394 K C 0.258 176.825 176.600 -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 32.733 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 4.912 4.740 0.036 0.000 0.285 395 N C 0.865 176.325 175.510 -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 0.341 nan 8.380 nan 0.000 0.484 396 L N -0.041 121.115 121.223 -0.113 0.000 1.877 396 L HA -0.068 4.294 4.340 0.036 0.000 0.239 396 L C 0.855 177.578 176.870 -0.246 0.000 1.081 396 L CA 1.035 55.734 54.840 -0.235 0.000 0.878 396 L CB -0.692 41.241 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 4.643 4.550 0.036 0.000 0.290 397 Y C 0.927 176.834 175.900 0.012 0.000 1.123 397 Y CA 0.866 58.972 58.100 0.009 0.000 1.120 397 Y CB 0.249 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 4.805 4.640 0.036 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 0.302 41.153 40.800 0.086 0.000 1.080 398 D HN 0.095 nan 8.370 nan 0.000 0.497 399 L N 0.656 121.905 121.223 0.043 0.000 2.500 399 L HA 0.368 4.730 4.340 0.036 0.000 0.219 399 L C -1.119 175.761 176.870 0.017 0.000 1.057 399 L CA 0.367 55.221 54.840 0.023 0.000 0.854 399 L CB -0.956 41.109 42.059 0.010 0.000 1.078 399 L HN 0.035 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 1.419 64.527 63.100 0.014 0.000 0.919 400 P CB -1.467 30.244 31.700 0.018 0.000 0.791 401 P HA -0.074 nan 4.420 nan 0.000 0.233 401 P C 0.634 177.942 177.300 0.013 0.000 1.576 401 P CA 0.721 63.831 63.100 0.018 0.000 0.962 401 P CB -1.155 30.558 31.700 0.022 0.000 1.859 402 E N 0.472 120.678 120.200 0.009 0.000 2.415 402 E HA -0.065 4.307 4.350 0.036 0.000 0.197 402 E C 0.815 177.417 176.600 0.004 0.000 1.007 402 E CA 0.612 57.016 56.400 0.006 0.000 0.890 402 E CB 0.299 30.001 29.700 0.003 0.000 0.891 402 E HN 0.356 nan 8.360 nan 0.000 0.496 403 E N 0.447 120.650 120.200 0.004 0.000 3.085 403 E HA 0.296 4.668 4.350 0.036 0.000 0.179 403 E C -0.714 175.889 176.600 0.005 0.000 0.951 403 E CA 0.319 56.721 56.400 0.003 0.000 1.326 403 E CB 0.630 30.330 29.700 0.000 0.000 1.043 403 E HN 0.231 nan 8.360 nan 0.000 0.457 404 A N 2.319 125.144 122.820 0.008 0.000 2.046 404 A HA -0.205 4.137 4.320 0.036 0.000 0.265 404 A C -0.015 177.575 177.584 0.010 0.000 1.343 404 A CA 0.802 52.846 52.037 0.011 0.000 0.749 404 A CB -0.933 18.073 19.000 0.010 0.000 1.171 404 A HN 0.189 nan 8.150 nan 0.000 0.316 405 K N 1.065 121.472 120.400 0.011 0.000 2.419 405 K HA 0.129 4.471 4.320 0.036 0.000 0.282 405 K C 0.599 177.206 176.600 0.012 0.000 1.056 405 K CA 0.508 56.800 56.287 0.008 0.000 1.035 405 K CB 0.405 32.908 32.500 0.006 0.000 0.921 405 K HN 0.783 nan 8.250 nan 0.000 0.472 406 E N 3.287 123.492 120.200 0.009 0.000 3.012 406 E HA 0.152 4.524 4.350 0.036 0.000 0.228 406 E C 0.539 177.143 176.600 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 -2.069 118.505 120.570 0.006 0.000 2.945 407 I HA 0.444 4.636 4.170 0.036 0.000 0.292 407 I C -1.724 174.394 176.117 0.002 0.000 1.093 407 I CA -2.515 58.786 61.300 0.003 0.000 1.336 407 I CB 0.130 38.131 38.000 0.002 0.000 1.435 407 I HN -0.043 nan 8.210 nan 0.000 0.593 408 P HA 0.004 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 0.386 63.478 63.100 -0.013 0.000 0.763 408 P CB 0.687 32.373 31.700 -0.023 0.000 0.806 409 Q N 0.237 120.025 119.800 -0.020 0.000 2.456 409 Q HA 0.409 4.771 4.340 0.036 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 2.507 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 -0.507 119.358 119.914 -0.081 0.000 3.287 410 V HA 0.459 4.601 4.120 0.036 0.000 0.306 410 V C 0.362 176.452 176.094 -0.006 0.000 1.103 410 V CA -0.486 61.736 62.300 -0.129 0.000 1.159 410 V CB 0.045 31.754 31.823 -0.191 0.000 1.036 410 V HN 0.866 nan 8.190 nan 0.000 0.487 411 A N 2.815 125.654 122.820 0.031 0.000 2.565 411 A HA 0.425 4.767 4.320 0.036 0.000 0.237 411 A C 1.539 179.159 177.584 0.059 0.000 1.053 411 A CA 0.429 52.494 52.037 0.047 0.000 0.755 411 A CB -0.282 18.757 19.000 0.065 0.000 0.980 411 A HN 1.751 nan 8.150 nan 0.000 0.506 412 G N 1.075 109.855 108.800 -0.034 0.000 2.464 412 G HA2 0.247 4.229 3.960 0.036 0.000 0.217 412 G HA3 0.247 4.229 3.960 0.036 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 1.374 nan 8.290 nan 0.000 0.539 413 S N -1.559 113.865 115.700 -0.460 0.000 2.851 413 S HA 0.548 5.040 4.470 0.036 0.000 0.313 413 S C 0.535 174.427 174.600 -1.180 0.000 1.163 413 S CA -0.516 57.250 58.200 -0.723 0.000 0.850 413 S CB 1.321 64.343 63.200 -0.297 0.000 1.245 413 S HN 0.029 nan 8.310 nan 0.000 0.558 414 L N 1.001 121.789 121.223 -0.725 0.000 2.168 414 L HA 0.360 4.722 4.340 0.036 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 -0.303 0.000 0.780 414 L CB -0.952 41.140 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 4.037 4.350 0.036 0.000 0.196 415 E C 1.987 178.561 176.600 -0.043 0.000 1.000 415 E CA 1.771 58.145 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 -0.012 120.134 120.200 -0.090 0.000 2.005 416 E HA -0.236 4.136 4.350 0.036 0.000 0.198 416 E C 2.024 178.610 176.600 -0.023 0.000 1.010 416 E CA 1.347 57.709 56.400 -0.064 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 0.988 123.792 122.820 -0.027 0.000 1.971 417 A HA -0.234 4.108 4.320 0.036 0.000 0.222 417 A C 2.249 179.890 177.584 0.094 0.000 1.182 417 A CA 1.726 53.807 52.037 0.074 0.000 0.649 417 A CB -0.814 18.303 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 4.172 4.340 0.036 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 0.824 119.550 118.700 0.044 0.000 2.132 419 N HA -0.250 4.512 4.740 0.036 0.000 0.191 419 N C 1.723 177.255 175.510 0.036 0.000 1.015 419 N CA 1.739 54.809 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 1.562 124.406 122.820 0.041 0.000 1.877 420 A HA -0.109 4.233 4.320 0.036 0.000 0.216 420 A C 2.309 179.931 177.584 0.064 0.000 1.186 420 A CA 1.284 53.351 52.037 0.050 0.000 0.620 420 A CB -0.895 18.136 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 0.062 0.000 2.191 421 L HA -0.161 4.201 4.340 0.036 0.000 0.212 421 L C 1.879 178.756 176.870 0.010 0.000 1.103 421 L CA 2.683 57.542 54.840 0.032 0.000 0.769 421 L CB -0.537 41.525 42.059 0.005 0.000 0.908 421 L HN 0.470 nan 8.230 nan 0.000 0.438 422 D N -0.330 120.087 120.400 0.029 0.000 2.088 422 D HA -0.220 4.442 4.640 0.036 0.000 0.191 422 D C 2.021 178.333 176.300 0.020 0.000 0.992 422 D CA 2.336 56.350 54.000 0.024 0.000 0.831 422 D CB -0.237 40.582 40.800 0.033 0.000 0.973 422 D HN 0.428 nan 8.370 nan 0.000 0.447 423 L N 0.014 121.256 121.223 0.032 0.000 1.937 423 L HA -0.133 4.229 4.340 0.036 0.000 0.213 423 L C 1.860 178.762 176.870 0.053 0.000 1.077 423 L CA 1.404 56.266 54.840 0.037 0.000 0.758 423 L CB -0.902 41.180 42.059 0.039 0.000 0.888 423 L HN 0.065 nan 8.230 nan 0.000 0.433 424 D N 0.525 120.976 120.400 0.085 0.000 2.488 424 D HA -0.108 4.554 4.640 0.036 0.000 0.260 424 D C 1.790 178.189 176.300 0.166 0.000 1.273 424 D CA 0.121 54.211 54.000 0.151 0.000 0.912 424 D CB 0.006 40.922 40.800 0.194 0.000 0.982 424 D HN 0.287 nan 8.370 nan 0.000 0.492 425 R N -0.582 119.939 120.500 0.033 0.000 2.280 425 R HA -0.012 4.350 4.340 0.036 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 30.194 30.300 -0.096 0.000 0.885 425 R HN -0.016 nan 8.270 nan 0.000 0.467 426 E N 1.747 121.944 120.200 -0.005 0.000 2.058 426 E HA -0.213 4.159 4.350 0.036 0.000 0.194 426 E C 1.755 178.332 176.600 -0.039 0.000 0.997 426 E CA 1.738 58.138 56.400 -0.000 0.000 0.801 426 E CB -0.448 29.289 29.700 0.061 0.000 0.746 426 E HN 0.675 nan 8.360 nan 0.000 0.450 427 F N -0.418 119.407 119.950 -0.208 0.000 2.408 427 F HA -0.083 4.465 4.527 0.035 0.000 0.300 427 F C 1.729 177.390 175.800 -0.232 0.000 1.090 427 F CA 0.387 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 1.119 121.728 121.223 -1.023 0.000 2.209 428 L HA 0.059 4.421 4.340 0.036 0.000 0.207 428 L C 2.144 178.852 176.870 -0.270 0.000 1.094 428 L CA 1.184 55.531 54.840 -0.821 0.000 0.790 428 L CB -1.163 40.205 42.059 -1.151 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 4.438 4.320 0.036 0.000 0.199 429 K C 1.006 177.561 176.600 -0.075 0.000 1.045 429 K CA 0.341 56.581 56.287 -0.079 0.000 0.962 429 K CB -0.141 32.325 32.500 -0.057 0.000 0.759 429 K HN 0.241 nan 8.250 nan 0.000 0.469 430 A N 0.910 123.659 122.820 -0.119 0.000 2.555 430 A HA 0.279 4.620 4.320 0.036 0.000 0.233 430 A C 1.371 178.861 177.584 -0.158 0.000 1.060 430 A CA 0.719 52.706 52.037 -0.084 0.000 0.759 430 A CB -0.597 18.334 19.000 -0.114 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 0.097 4.079 3.960 0.036 0.000 0.267 431 G HA3 0.097 4.079 3.960 0.036 0.000 0.267 431 G C 1.712 176.665 174.900 0.088 0.000 0.993 431 G CA 1.231 46.507 45.100 0.293 0.000 0.701 431 G HN 2.851 nan 8.290 nan 0.000 0.524 432 G N -2.378 106.431 108.800 0.015 0.000 2.225 432 G HA2 -0.163 3.819 3.960 0.036 0.000 0.267 432 G HA3 -0.163 3.819 3.960 0.036 0.000 0.267 432 G C 1.271 176.131 174.900 -0.066 0.000 1.024 432 G CA 1.068 46.158 45.100 -0.017 0.000 0.784 432 G HN 1.418 nan 8.290 nan 0.000 0.507 433 V N -1.110 118.744 119.914 -0.100 0.000 2.229 433 V HA 0.181 4.323 4.120 0.036 0.000 0.243 433 V C 1.424 177.347 176.094 -0.284 0.000 1.042 433 V CA 1.694 63.888 62.300 -0.176 0.000 1.000 433 V CB -0.345 31.384 31.823 -0.157 0.000 0.637 433 V HN 0.320 nan 8.190 nan 0.000 0.446 434 F N 0.191 120.028 119.950 -0.189 0.000 2.421 434 F HA 0.502 5.050 4.527 0.036 0.000 0.337 434 F C 0.581 176.292 175.800 -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 40.431 39.000 -0.231 0.000 1.139 434 F HN 0.039 nan 8.300 nan 0.000 0.479 435 T N -1.262 113.308 114.554 0.028 0.000 2.952 435 T HA 0.260 4.632 4.350 0.036 0.000 0.286 435 T C 0.689 175.402 174.700 0.022 0.000 1.024 435 T CA -0.826 61.272 62.100 -0.005 0.000 1.029 435 T CB 1.461 70.297 68.868 -0.054 0.000 1.094 435 T HN 0.511 nan 8.240 nan 0.000 0.515 436 D N 1.173 121.577 120.400 0.007 0.000 2.087 436 D HA -0.120 4.542 4.640 0.036 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 -0.045 40.759 40.800 0.008 0.000 0.968 436 D HN 0.839 nan 8.370 nan 0.000 0.448 437 E N 1.514 121.724 120.200 0.017 0.000 2.204 437 E HA -0.042 4.330 4.350 0.036 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 1.301 124.126 122.820 0.009 0.000 1.877 438 A HA -0.122 4.220 4.320 0.036 0.000 0.216 438 A C 2.308 179.966 177.584 0.124 0.000 1.186 438 A CA 1.449 53.494 52.037 0.013 0.000 0.620 438 A CB -0.677 18.290 19.000 -0.054 0.000 0.822 438 A HN 0.261 nan 8.150 nan 0.000 0.443 439 I N -0.376 120.267 120.570 0.122 0.000 2.353 439 I HA -0.170 4.022 4.170 0.036 0.000 0.248 439 I C 1.593 177.786 176.117 0.127 0.000 1.119 439 I CA 1.208 62.574 61.300 0.111 0.000 1.417 439 I CB -0.389 37.625 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 0.095 0.000 2.224 440 D HA -0.084 4.578 4.640 0.036 0.000 0.205 440 D C 2.220 178.589 176.300 0.115 0.000 0.965 440 D CA 1.284 55.338 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 0.439 123.339 122.820 0.134 0.000 1.873 441 A HA -0.196 4.146 4.320 0.036 0.000 0.215 441 A C 2.156 179.844 177.584 0.173 0.000 1.186 441 A CA 0.963 53.087 52.037 0.144 0.000 0.616 441 A CB -1.028 18.068 19.000 0.159 0.000 0.823 441 A HN 0.253 nan 8.150 nan 0.000 0.442 442 Y N 0.648 121.005 120.300 0.096 0.000 2.081 442 Y HA -0.256 4.316 4.550 0.037 0.000 0.280 442 Y C 2.072 178.019 175.900 0.078 0.000 1.163 442 Y CA 2.079 60.239 58.100 0.100 0.000 1.135 442 Y CB -0.342 38.184 38.460 0.111 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 3.785 4.170 0.036 0.000 0.246 443 I C 2.666 178.829 176.117 0.076 0.000 1.093 443 I CA 1.328 62.740 61.300 0.188 0.000 1.355 443 I CB -0.798 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 0.866 123.726 122.820 0.067 0.000 1.883 444 A HA -0.180 4.162 4.320 0.036 0.000 0.217 444 A C 2.314 179.901 177.584 0.005 0.000 1.186 444 A CA 1.495 53.555 52.037 0.038 0.000 0.624 444 A CB -0.848 18.182 19.000 0.050 0.000 0.822 444 A HN 0.375 nan 8.150 nan 0.000 0.444 445 L N -1.071 120.136 121.223 -0.028 0.000 1.994 445 L HA -0.200 4.161 4.340 0.036 0.000 0.208 445 L C 2.879 179.696 176.870 -0.088 0.000 1.071 445 L CA 1.334 56.133 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 -0.180 120.235 120.500 -0.141 0.000 2.120 446 R HA -0.075 4.286 4.340 0.036 0.000 0.234 446 R C 2.234 178.523 176.300 -0.019 0.000 1.123 446 R CA 0.817 56.858 56.100 -0.098 0.000 0.975 446 R CB -0.667 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 1.329 121.827 120.500 -0.004 0.000 2.096 447 R HA -0.137 4.225 4.340 0.036 0.000 0.235 447 R C 2.054 178.359 176.300 0.008 0.000 1.127 447 R CA 1.592 57.699 56.100 0.013 0.000 0.968 447 R CB -0.161 30.152 30.300 0.021 0.000 0.861 447 R HN 0.606 nan 8.270 nan 0.000 0.440 448 E N 0.133 120.333 120.200 0.000 0.000 2.158 448 E HA -0.119 4.253 4.350 0.036 0.000 0.191 448 E C 1.391 177.992 176.600 0.002 0.000 0.982 448 E CA 0.712 57.114 56.400 0.002 0.000 0.823 448 E CB -0.123 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 1.210 121.408 120.200 -0.004 0.000 2.047 449 E HA -0.210 4.162 4.350 0.036 0.000 0.191 449 E C 1.741 178.350 176.600 0.015 0.000 0.987 449 E CA 1.442 57.842 56.400 0.000 0.000 0.799 449 E CB -0.123 29.573 29.700 -0.006 0.000 0.752 449 E HN 0.323 nan 8.360 nan 0.000 0.449 450 D N 0.829 121.241 120.400 0.022 0.000 2.149 450 D HA -0.198 4.464 4.640 0.036 0.000 0.198 450 D C 1.508 177.822 176.300 0.024 0.000 0.990 450 D CA 1.345 55.363 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 -0.232 120.179 120.400 0.018 0.000 2.104 451 D HA -0.147 4.514 4.640 0.036 0.000 0.194 451 D C 2.240 178.552 176.300 0.020 0.000 0.994 451 D CA 0.741 54.751 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 -0.102 4.260 4.340 0.036 0.000 0.236 452 R C 2.445 178.762 176.300 0.028 0.000 1.137 452 R CA 0.965 57.077 56.100 0.021 0.000 0.943 452 R CB -0.765 29.543 30.300 0.014 0.000 0.846 452 R HN 0.152 nan 8.270 nan 0.000 0.431 453 V N 0.990 120.922 119.914 0.031 0.000 2.427 453 V HA -0.204 3.937 4.120 0.036 0.000 0.248 453 V C 2.374 178.502 176.094 0.056 0.000 1.051 453 V CA 1.604 63.932 62.300 0.047 0.000 1.048 453 V CB -0.543 31.312 31.823 0.055 0.000 0.666 453 V HN 0.302 nan 8.190 nan 0.000 0.456 454 R N -0.819 119.706 120.500 0.041 0.000 2.148 454 R HA 0.014 4.376 4.340 0.036 0.000 0.227 454 R C 2.107 178.427 176.300 0.033 0.000 1.103 454 R CA 1.279 57.400 56.100 0.034 0.000 0.983 454 R CB -0.164 30.148 30.300 0.020 0.000 0.874 454 R HN 0.473 nan 8.270 nan 0.000 0.451 455 M N -1.019 118.601 119.600 0.033 0.000 2.516 455 M HA 0.045 4.547 4.480 0.036 0.000 0.259 455 M C 0.282 176.608 176.300 0.044 0.000 1.146 455 M CA 0.524 55.843 55.300 0.031 0.000 1.122 455 M CB 0.766 33.380 32.600 0.025 0.000 1.341 455 M HN -0.186 nan 8.290 nan 0.000 0.478 456 T N 2.838 117.424 114.554 0.055 0.000 2.794 456 T HA 0.274 4.646 4.350 0.036 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 0.676 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 -0.619 176.835 177.300 0.256 0.000 1.187 457 P CA 0.007 63.221 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 3.761 122.929 119.070 0.163 0.000 2.473 458 H HA 0.231 4.808 4.556 0.036 0.000 0.327 458 H C -1.563 173.932 175.328 0.279 0.000 1.105 458 H CA -1.959 54.186 56.048 0.162 0.000 1.280 458 H CB 1.173 30.990 29.762 0.091 0.000 1.450 458 H HN 0.295 nan 8.280 nan 0.000 0.492 459 P HA -0.261 nan 4.420 nan 0.000 0.216 459 P C 1.415 178.987 177.300 0.452 0.000 1.157 459 P CA 1.304 64.573 63.100 0.282 0.000 0.880 459 P CB 0.174 31.876 31.700 0.003 0.000 0.791 460 V N 0.095 120.330 119.914 0.534 0.000 2.568 460 V HA -0.257 3.885 4.120 0.036 0.000 0.253 460 V C 2.140 178.307 176.094 0.120 0.000 1.072 460 V CA 1.752 64.201 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 -0.504 119.811 120.200 0.192 0.000 2.204 461 E HA -0.192 4.180 4.350 0.036 0.000 0.195 461 E C 2.047 178.628 176.600 -0.031 0.000 0.990 461 E CA 1.292 57.744 56.400 0.086 0.000 0.821 461 E CB -0.198 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 1.204 121.241 119.950 0.145 0.000 2.234 462 F HA -0.064 4.485 4.527 0.036 0.000 0.296 462 F C 2.457 178.307 175.800 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 38.830 39.000 0.087 0.000 1.040 462 F HN -0.019 nan 8.300 nan 0.000 0.498 463 E N 0.371 120.683 120.200 0.186 0.000 2.058 463 E HA -0.219 4.153 4.350 0.036 0.000 0.194 463 E C 2.028 178.598 176.600 -0.050 0.000 0.997 463 E CA 1.292 57.723 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 0.188 nan 8.360 nan 0.000 0.450 464 L N -0.515 120.581 121.223 -0.212 0.000 2.179 464 L HA -0.068 4.293 4.340 0.036 0.000 0.208 464 L C 1.284 177.840 176.870 -0.523 0.000 1.096 464 L CA 1.513 56.038 54.840 -0.525 0.000 0.779 464 L CB -0.292 41.127 42.059 -1.067 0.000 0.922 464 L HN 0.288 nan 8.230 nan 0.000 0.443 465 Y N -4.618 115.687 120.300 0.007 0.000 2.432 465 Y HA 0.084 4.656 4.550 0.036 0.000 0.252 465 Y C 1.904 177.811 175.900 0.011 0.000 1.097 465 Y CA -1.041 57.045 58.100 -0.023 0.000 1.250 465 Y CB -0.699 37.703 38.460 -0.096 0.000 1.245 465 Y HN 0.004 nan 8.280 nan 0.000 0.522 466 Y N 1.252 121.612 120.300 0.100 0.000 2.151 466 Y HA -0.270 4.301 4.550 0.036 0.000 0.284 466 Y C 1.851 177.802 175.900 0.085 0.000 1.166 466 Y CA 2.137 60.305 58.100 0.113 0.000 1.163 466 Y CB -0.117 38.457 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 4.611 4.470 0.036 0.000 0.230 467 S C 0.532 175.144 174.600 0.020 0.000 0.950 467 S CA -0.114 58.133 58.200 0.078 0.000 0.976 467 S CB -0.494 62.790 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 4.142 4.120 0.036 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