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_I DATA FIRST_RESID 1 DATA SEQUENCE SAEHVLTMLN EHEVKFVDLR FTDTKGKEQH VTIPAHQVNA EFFEEGKMFD DATA SEQUENCE GSSIGGWKGI NESDMVLMPD ASTAVIDPFF ADSTLIIRCD ILEPGTLQGY DATA SEQUENCE DRDPRSIAKR AEDYLRATGI ADTVLFGPEP EFFLFDDIRF GASISGSHVA DATA SEQUENCE IDDIEGAWNS STKYEGGNKG HRPGVKGGYF PVPPVDSAQD IRSEMCLVME DATA SEQUENCE QMGLVVEAHH HEVATAGQNE VATRFNTMTK KADEIQIYKY VVHNVAHRFG DATA SEQUENCE KTATFMPKPM FGDNGSGMHC HMSLAKNGTN LFSGDKYAGL SEQALYYIGG DATA SEQUENCE VIKHAKAINA LANPTTNSYK RLVPGYEAPV MLAYSARNRS ASIRIPVVAS DATA SEQUENCE PKARRIEVRF PDPAANPYLC FAALLMAGLD GIKNKIHPGE PMDKNLYDLP DATA SEQUENCE PEEAKEIPQV AGSLEEALNA LDLDREFLKA GGVFTDEAID AYIALRREED DATA SEQUENCE DRVRMTPHPV EFELYYSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.481 174.600 -0.198 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.351 63.200 0.252 0.000 0.593 2 A N 1.946 124.526 122.820 -0.399 0.000 1.865 2 A HA -0.092 4.225 4.320 -0.006 0.000 0.217 2 A C 2.030 179.371 177.584 -0.405 0.000 1.191 2 A CA 2.222 53.770 52.037 -0.815 0.000 0.623 2 A CB -0.993 17.604 19.000 -0.672 0.000 0.826 2 A HN 0.898 nan 8.150 nan 0.000 0.444 3 E N -0.307 119.781 120.200 -0.187 0.000 2.023 3 E HA -0.282 4.064 4.350 -0.006 0.000 0.196 3 E C 1.920 178.527 176.600 0.012 0.000 1.003 3 E CA 2.076 58.438 56.400 -0.063 0.000 0.809 3 E CB -0.818 28.864 29.700 -0.029 0.000 0.755 3 E HN 0.763 nan 8.360 nan 0.000 0.449 4 H N -0.166 118.861 119.070 -0.072 0.000 2.292 4 H HA -0.172 4.380 4.556 -0.006 0.000 0.292 4 H C 2.018 177.348 175.328 0.004 0.000 1.100 4 H CA 2.194 58.225 56.048 -0.028 0.000 1.238 4 H CB -0.109 29.637 29.762 -0.026 0.000 1.355 4 H HN 0.187 nan 8.280 nan 0.000 0.484 5 V N 1.561 121.390 119.914 -0.142 0.000 2.282 5 V HA -0.302 3.814 4.120 -0.006 0.000 0.249 5 V C 2.953 179.041 176.094 -0.010 0.000 1.057 5 V CA 1.562 63.790 62.300 -0.120 0.000 1.032 5 V CB -0.677 31.187 31.823 0.068 0.000 0.645 5 V HN 0.412 nan 8.190 nan 0.000 0.447 6 L N 0.606 121.847 121.223 0.030 0.000 2.042 6 L HA -0.198 4.139 4.340 -0.006 0.000 0.210 6 L C 2.882 179.776 176.870 0.040 0.000 1.076 6 L CA 2.911 57.789 54.840 0.063 0.000 0.749 6 L CB -1.836 40.260 42.059 0.062 0.000 0.893 6 L HN 0.693 nan 8.230 nan 0.000 0.432 7 T N -2.401 112.171 114.554 0.029 0.000 2.777 7 T HA -0.280 4.067 4.350 -0.006 0.000 0.266 7 T C 1.929 176.647 174.700 0.029 0.000 1.040 7 T CA 1.468 63.589 62.100 0.036 0.000 1.141 7 T CB -0.195 68.709 68.868 0.060 0.000 0.868 7 T HN 0.197 nan 8.240 nan 0.000 0.444 8 M N 0.058 119.659 119.600 0.000 0.000 2.358 8 M HA 0.131 4.607 4.480 -0.006 0.000 0.264 8 M C 1.908 178.258 176.300 0.084 0.000 1.064 8 M CA 1.187 56.502 55.300 0.025 0.000 1.093 8 M CB -0.244 32.287 32.600 -0.115 0.000 1.401 8 M HN 0.331 nan 8.290 nan 0.000 0.440 9 L N -0.610 120.647 121.223 0.055 0.000 2.072 9 L HA -0.185 4.152 4.340 -0.006 0.000 0.205 9 L C 1.659 178.563 176.870 0.058 0.000 1.079 9 L CA 1.264 56.141 54.840 0.062 0.000 0.752 9 L CB -0.734 41.356 42.059 0.052 0.000 0.906 9 L HN 0.313 nan 8.230 nan 0.000 0.436 10 N N -0.291 118.433 118.700 0.040 0.000 2.331 10 N HA -0.186 4.550 4.740 -0.006 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 -0.223 119.977 120.200 -0.001 0.000 2.208 11 E HA -0.130 4.217 4.350 -0.006 0.000 0.193 11 E C 0.542 177.034 176.600 -0.181 0.000 0.988 11 E CA 0.870 57.216 56.400 -0.090 0.000 0.828 11 E CB 0.164 29.800 29.700 -0.106 0.000 0.763 11 E HN 0.518 nan 8.360 nan 0.000 0.478 12 H N -0.147 118.927 119.070 0.007 0.000 2.674 12 H HA 0.157 4.709 4.556 -0.007 0.000 0.274 12 H C -0.453 174.881 175.328 0.010 0.000 1.121 12 H CA 0.202 56.255 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 0.672 120.926 120.200 0.091 0.000 2.228 13 E HA -0.150 4.196 4.350 -0.006 0.000 0.213 13 E C -0.320 176.312 176.600 0.052 0.000 1.282 13 E CA 0.062 56.492 56.400 0.051 0.000 0.707 13 E CB -1.281 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 1.167 121.117 119.914 0.059 0.000 2.585 14 V HA -0.083 4.033 4.120 -0.006 0.000 0.296 14 V C 1.550 177.614 176.094 -0.051 0.000 1.035 14 V CA 0.483 62.805 62.300 0.036 0.000 1.084 14 V CB 1.182 33.030 31.823 0.042 0.000 0.953 14 V HN 0.276 nan 8.190 nan 0.000 0.483 15 K N 3.107 123.455 120.400 -0.086 0.000 2.244 15 K HA 0.282 4.598 4.320 -0.006 0.000 0.200 15 K C -0.039 176.128 176.600 -0.723 0.000 1.052 15 K CA 0.859 56.919 56.287 -0.378 0.000 0.980 15 K CB 0.330 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 -0.494 119.447 119.950 -0.015 0.000 2.640 16 F HA 0.433 4.956 4.527 -0.006 0.000 0.324 16 F C -0.338 175.457 175.800 -0.008 0.000 1.077 16 F CA -1.262 56.717 58.000 -0.035 0.000 0.965 16 F CB 1.599 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 4.427 4.120 -0.006 0.000 0.299 17 V C -1.519 174.656 176.094 0.135 0.000 1.034 17 V CA -0.640 61.729 62.300 0.116 0.000 0.863 17 V CB 1.791 33.626 31.823 0.019 0.000 0.999 17 V HN 0.639 nan 8.190 nan 0.000 0.423 18 D N 3.997 124.490 120.400 0.156 0.000 2.373 18 D HA 0.497 5.134 4.640 -0.006 0.000 0.227 18 D C -0.724 175.656 176.300 0.133 0.000 1.091 18 D CA -0.309 53.798 54.000 0.177 0.000 0.840 18 D CB 1.219 42.173 40.800 0.256 0.000 1.060 18 D HN 0.176 nan 8.370 nan 0.000 0.502 19 L N 4.452 125.753 121.223 0.129 0.000 2.281 19 L HA 0.415 4.752 4.340 -0.006 0.000 0.285 19 L C 0.471 177.428 176.870 0.145 0.000 1.074 19 L CA 0.143 55.061 54.840 0.129 0.000 0.817 19 L CB 0.531 42.656 42.059 0.110 0.000 1.168 19 L HN 0.344 nan 8.230 nan 0.000 0.434 20 R N 4.330 124.907 120.500 0.128 0.000 2.750 20 R HA 0.798 5.135 4.340 -0.006 0.000 0.281 20 R C -1.034 175.378 176.300 0.186 0.000 0.972 20 R CA -0.675 55.470 56.100 0.075 0.000 0.912 20 R CB 2.378 32.659 30.300 -0.032 0.000 1.187 20 R HN 0.502 nan 8.270 nan 0.000 0.464 21 F N -2.255 117.706 119.950 0.018 0.000 2.745 21 F HA 0.600 5.123 4.527 -0.007 0.000 0.316 21 F C -1.284 174.569 175.800 0.088 0.000 1.155 21 F CA -0.969 57.060 58.000 0.048 0.000 0.937 21 F CB 1.674 40.705 39.000 0.053 0.000 1.361 21 F HN 0.199 nan 8.300 nan 0.000 0.472 22 T N 1.540 116.320 114.554 0.376 0.000 2.807 22 T HA 0.319 4.665 4.350 -0.006 0.000 0.279 22 T C -0.964 173.976 174.700 0.400 0.000 0.993 22 T CA -0.627 61.616 62.100 0.238 0.000 0.970 22 T CB 1.287 70.349 68.868 0.323 0.000 0.950 22 T HN 0.800 nan 8.240 nan 0.000 0.441 23 D N 1.802 122.287 120.400 0.141 0.000 2.411 23 D HA 0.109 4.745 4.640 -0.006 0.000 0.251 23 D C 0.944 177.355 176.300 0.184 0.000 1.201 23 D CA -0.314 53.700 54.000 0.022 0.000 0.996 23 D CB 0.873 41.509 40.800 -0.274 0.000 1.101 23 D HN 0.315 nan 8.370 nan 0.000 0.504 24 T N 0.618 115.272 114.554 0.166 0.000 2.652 24 T HA -0.170 4.176 4.350 -0.006 0.000 0.267 24 T C 1.759 176.590 174.700 0.219 0.000 1.039 24 T CA 1.817 64.098 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 4.381 4.320 -0.006 0.000 0.204 25 K C 1.622 178.277 176.600 0.091 0.000 1.048 25 K CA 1.053 57.364 56.287 0.040 0.000 0.940 25 K CB -0.091 32.392 32.500 -0.029 0.000 0.729 25 K HN 0.482 nan 8.250 nan 0.000 0.451 26 G N -0.029 108.826 108.800 0.091 0.000 2.260 26 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.179 26 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.179 26 G C -0.393 174.526 174.900 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 4.746 4.320 -0.006 0.000 0.284 27 K C 0.469 177.023 176.600 -0.077 0.000 1.044 27 K CA -0.291 55.977 56.287 -0.032 0.000 0.974 27 K CB 0.554 33.025 32.500 -0.048 0.000 0.962 27 K HN 0.358 nan 8.250 nan 0.000 0.474 28 E N 3.616 123.771 120.200 -0.075 0.000 2.344 28 E HA -0.019 4.328 4.350 -0.006 0.000 0.270 28 E C -0.556 175.895 176.600 -0.249 0.000 1.021 28 E CA -0.227 56.089 56.400 -0.140 0.000 0.887 28 E CB 0.522 30.167 29.700 -0.092 0.000 0.997 28 E HN 0.442 nan 8.360 nan 0.000 0.429 29 Q N 2.900 122.383 119.800 -0.528 0.000 2.297 29 Q HA 0.354 4.691 4.340 -0.006 0.000 0.269 29 Q C -0.245 175.481 176.000 -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 -2.247 116.620 119.070 -0.339 0.000 3.016 30 H HA 0.765 5.317 4.556 -0.006 0.000 0.362 30 H C -1.657 173.637 175.328 -0.056 0.000 1.233 30 H CA -0.912 55.043 56.048 -0.155 0.000 1.124 30 H CB 1.536 31.241 29.762 -0.094 0.000 1.850 30 H HN 0.398 nan 8.280 nan 0.000 0.549 31 V N 1.557 121.436 119.914 -0.059 0.000 2.891 31 V HA 0.454 4.571 4.120 -0.006 0.000 0.304 31 V C -1.087 175.004 176.094 -0.006 0.000 1.171 31 V CA -0.235 61.984 62.300 -0.134 0.000 0.943 31 V CB 2.310 34.085 31.823 -0.079 0.000 1.037 31 V HN 1.091 nan 8.190 nan 0.000 0.427 32 T N 7.250 121.782 114.554 -0.036 0.000 2.824 32 T HA 0.760 5.106 4.350 -0.006 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 3.902 124.497 120.570 0.043 0.000 2.545 33 I HA 0.437 4.603 4.170 -0.006 0.000 0.292 33 I C -2.495 173.623 176.117 0.002 0.000 1.040 33 I CA -2.631 58.654 61.300 -0.025 0.000 1.068 33 I CB 2.307 40.209 38.000 -0.163 0.000 1.251 33 I HN 0.370 nan 8.210 nan 0.000 0.424 34 P HA 0.147 nan 4.420 nan 0.000 0.269 34 P C 0.078 177.093 177.300 -0.476 0.000 1.209 34 P CA -0.118 62.720 63.100 -0.436 0.000 0.776 34 P CB 0.769 31.951 31.700 -0.862 0.000 0.876 35 A N 3.127 125.687 122.820 -0.434 0.000 1.978 35 A HA -0.255 4.062 4.320 -0.006 0.000 0.220 35 A C 1.731 179.206 177.584 -0.182 0.000 1.170 35 A CA 2.205 54.096 52.037 -0.243 0.000 0.636 35 A CB -1.739 17.157 19.000 -0.173 0.000 0.810 35 A HN 0.798 nan 8.150 nan 0.000 0.448 36 H N -1.552 117.444 119.070 -0.124 0.000 2.491 36 H HA 0.020 4.576 4.556 -0.000 0.000 0.290 36 H C 1.453 176.724 175.328 -0.095 0.000 1.050 36 H CA 1.358 57.352 56.048 -0.089 0.000 1.309 36 H CB -0.386 29.328 29.762 -0.080 0.000 1.392 36 H HN 0.376 nan 8.280 nan 0.000 0.554 37 Q N 0.752 120.551 119.800 -0.001 0.000 2.482 37 Q HA 0.131 4.467 4.340 -0.006 0.000 0.209 37 Q C -0.028 175.829 176.000 -0.237 0.000 0.961 37 Q CA 0.176 55.951 55.803 -0.048 0.000 0.945 37 Q CB 0.362 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 3.402 123.188 119.914 -0.213 0.000 2.348 38 V HA 0.162 4.278 4.120 -0.006 0.000 0.270 38 V C 0.056 176.201 176.094 0.084 0.000 1.037 38 V CA -0.489 61.700 62.300 -0.186 0.000 0.872 38 V CB 0.676 32.444 31.823 -0.092 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 5.381 4.740 -0.006 0.000 0.315 39 N C 0.822 176.520 175.510 0.314 0.000 1.520 39 N CA -0.213 52.968 53.050 0.218 0.000 0.769 39 N CB 1.050 39.620 38.487 0.138 0.000 1.766 39 N HN 0.327 nan 8.380 nan 0.000 0.618 40 A N 0.165 123.119 122.820 0.223 0.000 1.859 40 A HA -0.272 4.044 4.320 -0.006 0.000 0.218 40 A C 1.696 179.408 177.584 0.214 0.000 1.209 40 A CA 2.380 54.541 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 -0.641 119.657 120.200 0.163 0.000 2.204 41 E HA -0.212 4.134 4.350 -0.006 0.000 0.194 41 E C 1.953 178.630 176.600 0.130 0.000 0.989 41 E CA 1.287 57.764 56.400 0.127 0.000 0.824 41 E CB -0.795 28.961 29.700 0.094 0.000 0.756 41 E HN 0.707 nan 8.360 nan 0.000 0.477 42 F N 0.972 120.929 119.950 0.011 0.000 2.147 42 F HA -0.249 4.275 4.527 -0.005 0.000 0.301 42 F C 1.830 177.525 175.800 -0.174 0.000 1.084 42 F CA 1.566 59.505 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 4.445 4.527 -0.006 0.000 0.298 43 F C 2.250 177.916 175.800 -0.224 0.000 1.090 43 F CA 1.549 59.324 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 -0.360 119.872 120.200 0.054 0.000 2.250 44 E HA -0.111 4.236 4.350 -0.006 0.000 0.192 44 E C 1.468 178.061 176.600 -0.013 0.000 0.986 44 E CA 1.014 57.431 56.400 0.027 0.000 0.849 44 E CB 0.024 29.751 29.700 0.044 0.000 0.797 44 E HN 0.544 nan 8.360 nan 0.000 0.482 45 E N -0.178 120.007 120.200 -0.025 0.000 2.562 45 E HA 0.235 4.581 4.350 -0.006 0.000 0.214 45 E C 0.950 177.531 176.600 -0.032 0.000 0.979 45 E CA 0.187 56.576 56.400 -0.019 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 1.678 110.411 108.800 -0.111 0.000 2.601 46 G HA2 -0.261 3.696 3.960 -0.006 0.000 0.261 46 G HA3 -0.261 3.696 3.960 -0.006 0.000 0.261 46 G C -0.555 174.415 174.900 0.117 0.000 1.289 46 G CA 0.062 45.105 45.100 -0.094 0.000 0.920 46 G HN 0.152 nan 8.290 nan 0.000 0.571 47 K N -0.842 119.650 120.400 0.153 0.000 2.395 47 K HA 0.633 4.950 4.320 -0.006 0.000 0.247 47 K C 0.028 176.716 176.600 0.148 0.000 0.973 47 K CA -1.083 55.302 56.287 0.164 0.000 0.828 47 K CB 1.597 34.203 32.500 0.177 0.000 1.272 47 K HN 0.424 nan 8.250 nan 0.000 0.439 48 M N 2.087 121.765 119.600 0.129 0.000 2.274 48 M HA 0.459 4.935 4.480 -0.006 0.000 0.344 48 M C -0.300 176.139 176.300 0.231 0.000 1.161 48 M CA -0.473 54.904 55.300 0.129 0.000 1.126 48 M CB -0.087 32.544 32.600 0.052 0.000 1.522 48 M HN 0.597 nan 8.290 nan 0.000 0.461 49 F N 0.087 120.016 119.950 -0.035 0.000 2.725 49 F HA 0.465 4.988 4.527 -0.007 0.000 0.309 49 F C -1.589 174.193 175.800 -0.029 0.000 1.132 49 F CA -1.429 56.558 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 -0.356 0.000 2.280 50 D HA 0.466 5.102 4.640 -0.006 0.000 0.243 50 D C 0.915 176.977 176.300 -0.397 0.000 1.129 50 D CA -0.081 53.678 54.000 -0.401 0.000 0.848 50 D CB 1.791 42.513 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 3.781 3.960 -0.006 0.000 0.213 51 G HA3 -0.175 3.781 3.960 -0.006 0.000 0.213 51 G C 1.466 176.440 174.900 0.123 0.000 1.142 51 G CA 0.370 45.464 45.100 -0.010 0.000 0.793 51 G HN 0.549 nan 8.290 nan 0.000 0.534 52 S N 1.219 116.932 115.700 0.022 0.000 2.414 52 S HA -0.211 4.255 4.470 -0.006 0.000 0.241 52 S C 1.955 176.592 174.600 0.063 0.000 1.079 52 S CA 2.094 60.322 58.200 0.046 0.000 1.087 52 S CB -0.329 62.873 63.200 0.004 0.000 0.927 52 S HN 0.297 nan 8.310 nan 0.000 0.456 53 S N 0.841 116.576 115.700 0.058 0.000 2.667 53 S HA 0.446 4.912 4.470 -0.006 0.000 0.251 53 S C -0.008 174.607 174.600 0.025 0.000 1.075 53 S CA -0.228 57.996 58.200 0.040 0.000 1.130 53 S CB -0.362 62.860 63.200 0.036 0.000 0.795 53 S HN 0.429 nan 8.310 nan 0.000 0.462 54 I N 0.888 121.467 120.570 0.014 0.000 2.646 54 I HA 0.417 4.583 4.170 -0.006 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 39.609 38.000 -0.226 0.000 1.258 54 I HN 0.271 nan 8.210 nan 0.000 0.430 55 G N 2.858 111.521 108.800 -0.228 0.000 2.255 55 G HA2 0.323 4.279 3.960 -0.006 0.000 0.267 55 G HA3 0.323 4.279 3.960 -0.006 0.000 0.267 55 G C 0.957 175.793 174.900 -0.107 0.000 1.177 55 G CA 0.552 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 3.699 3.960 -0.006 0.000 0.267 56 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.267 56 G C 0.567 175.766 174.900 0.499 0.000 1.024 56 G CA 0.683 45.910 45.100 0.211 0.000 0.784 56 G HN 0.696 nan 8.290 nan 0.000 0.507 57 W N -0.039 121.344 121.300 0.140 0.000 2.714 57 W HA 0.402 5.058 4.660 -0.007 0.000 0.353 57 W C 1.329 177.915 176.519 0.111 0.000 0.999 57 W CA -1.232 56.235 57.345 0.203 0.000 1.629 57 W CB 0.071 29.671 29.460 0.233 0.000 1.106 57 W HN 0.104 nan 8.180 nan 0.000 0.545 58 K N 0.712 121.293 120.400 0.303 0.000 2.544 58 K HA 0.165 4.481 4.320 -0.006 0.000 0.274 58 K C 0.823 177.504 176.600 0.135 0.000 0.962 58 K CA 1.912 58.297 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 2.281 111.126 108.800 0.075 0.000 2.906 59 G HA2 -0.074 3.883 3.960 -0.006 0.000 0.235 59 G HA3 -0.074 3.883 3.960 -0.006 0.000 0.235 59 G C -0.170 174.736 174.900 0.010 0.000 3.666 59 G CA -0.692 44.433 45.100 0.041 0.000 0.647 59 G HN 0.614 nan 8.290 nan 0.000 0.417 60 I N 0.513 121.091 120.570 0.014 0.000 3.496 60 I HA 0.105 4.271 4.170 -0.006 0.000 0.301 60 I C 0.870 176.982 176.117 -0.010 0.000 1.217 60 I CA 0.647 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 -0.554 118.135 118.700 -0.017 0.000 2.496 61 N HA -0.054 4.682 4.740 -0.006 0.000 0.262 61 N C 1.365 176.852 175.510 -0.039 0.000 0.981 61 N CA -0.037 52.999 53.050 -0.023 0.000 0.903 61 N CB 0.008 38.488 38.487 -0.012 0.000 1.737 61 N HN 0.292 nan 8.380 nan 0.000 0.715 62 E N 1.161 121.334 120.200 -0.045 0.000 2.372 62 E HA 0.078 4.424 4.350 -0.006 0.000 0.201 62 E C 0.036 176.565 176.600 -0.119 0.000 0.938 62 E CA 0.462 56.821 56.400 -0.069 0.000 0.944 62 E CB 0.014 29.684 29.700 -0.051 0.000 0.937 62 E HN 0.185 nan 8.360 nan 0.000 0.495 63 S N 1.664 117.285 115.700 -0.130 0.000 4.053 63 S HA 0.063 4.529 4.470 -0.006 0.000 0.184 63 S C -0.158 174.267 174.600 -0.291 0.000 1.324 63 S CA -0.375 57.691 58.200 -0.224 0.000 0.956 63 S CB -0.534 62.577 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 -0.285 0.000 2.485 64 D HA 0.405 5.041 4.640 -0.006 0.000 0.229 64 D C -0.358 175.722 176.300 -0.366 0.000 1.101 64 D CA -0.225 53.585 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 1.022 120.284 119.600 -0.563 0.000 2.513 65 M HA 0.351 4.828 4.480 -0.006 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 1.808 34.083 32.600 -0.542 0.000 1.517 65 M HN -0.063 nan 8.290 nan 0.000 0.499 66 V N 2.064 121.953 119.914 -0.042 0.000 2.435 66 V HA 0.429 4.546 4.120 -0.006 0.000 0.290 66 V C -0.590 175.566 176.094 0.104 0.000 1.030 66 V CA -0.820 61.522 62.300 0.070 0.000 0.881 66 V CB 1.239 33.056 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 4.801 4.340 -0.006 0.000 0.289 67 L C -0.141 176.701 176.870 -0.046 0.000 1.059 67 L CA -0.225 54.587 54.840 -0.046 0.000 0.816 67 L CB 1.148 43.139 42.059 -0.114 0.000 1.191 67 L HN 0.622 nan 8.230 nan 0.000 0.431 68 M N 8.337 127.895 119.600 -0.070 0.000 2.080 68 M HA 0.409 4.885 4.480 -0.006 0.000 0.350 68 M C -2.371 173.865 176.300 -0.106 0.000 1.143 68 M CA -2.624 52.616 55.300 -0.101 0.000 1.064 68 M CB 0.770 33.327 32.600 -0.071 0.000 1.429 68 M HN 0.090 nan 8.290 nan 0.000 0.418 69 P HA 0.031 nan 4.420 nan 0.000 0.266 69 P C -0.983 176.313 177.300 -0.006 0.000 1.195 69 P CA 0.230 63.229 63.100 -0.167 0.000 0.768 69 P CB 0.497 31.835 31.700 -0.602 0.000 0.838 70 D N 2.258 122.702 120.400 0.074 0.000 2.464 70 D HA 0.290 4.926 4.640 -0.006 0.000 0.243 70 D C 1.297 177.693 176.300 0.161 0.000 1.104 70 D CA -0.783 53.278 54.000 0.102 0.000 0.883 70 D CB 0.757 41.597 40.800 0.067 0.000 1.050 70 D HN 0.247 nan 8.370 nan 0.000 0.524 71 A N 2.941 125.891 122.820 0.217 0.000 2.009 71 A HA -0.264 4.052 4.320 -0.006 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 0.616 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 4.306 4.470 -0.006 0.000 0.226 72 S C 1.913 176.579 174.600 0.110 0.000 1.026 72 S CA 1.831 60.093 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 0.454 115.068 114.554 0.099 0.000 3.098 73 T HA 0.316 4.663 4.350 -0.006 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 68.020 68.868 0.081 0.000 0.908 73 T HN 0.655 nan 8.240 nan 0.000 0.526 74 A N 0.952 123.825 122.820 0.090 0.000 2.548 74 A HA 0.536 4.853 4.320 -0.006 0.000 0.247 74 A C 0.019 177.619 177.584 0.027 0.000 1.067 74 A CA -0.240 51.831 52.037 0.057 0.000 0.757 74 A CB -0.077 18.947 19.000 0.040 0.000 0.996 74 A HN 0.807 nan 8.150 nan 0.000 0.504 75 V N 4.967 124.877 119.914 -0.006 0.000 3.023 75 V HA 0.293 4.409 4.120 -0.006 0.000 0.294 75 V C -0.745 175.294 176.094 -0.092 0.000 1.324 75 V CA -1.010 61.266 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 4.127 124.603 120.570 -0.157 0.000 2.815 76 I HA 0.113 4.280 4.170 -0.006 0.000 0.291 76 I C 0.616 176.617 176.117 -0.194 0.000 1.209 76 I CA 0.638 61.814 61.300 -0.206 0.000 1.431 76 I CB 0.266 38.057 38.000 -0.348 0.000 1.351 76 I HN 0.705 nan 8.210 nan 0.000 0.585 77 D N 8.814 129.093 120.400 -0.201 0.000 2.295 77 D HA 0.172 4.808 4.640 -0.006 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 42.455 40.800 -0.588 0.000 1.117 77 D HN 0.302 nan 8.370 nan 0.000 0.468 78 P HA 0.061 nan 4.420 nan 0.000 0.255 78 P C 0.631 177.636 177.300 -0.493 0.000 1.248 78 P CA 0.161 62.958 63.100 -0.506 0.000 0.807 78 P CB 0.114 31.416 31.700 -0.665 0.000 1.150 79 F N -1.154 118.736 119.950 -0.099 0.000 2.553 79 F HA 0.278 4.801 4.527 -0.007 0.000 0.282 79 F C 1.508 177.411 175.800 0.173 0.000 1.089 79 F CA -0.614 57.380 58.000 -0.010 0.000 1.411 79 F CB -0.881 38.072 39.000 -0.078 0.000 1.125 79 F HN -0.280 nan 8.300 nan 0.000 0.610 80 F N 0.599 120.666 119.950 0.195 0.000 2.563 80 F HA 0.179 4.703 4.527 -0.006 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 0.715 39.762 39.000 0.079 0.000 1.115 80 F HN -0.001 nan 8.300 nan 0.000 0.592 81 A N 2.531 125.500 122.820 0.248 0.000 1.898 81 A HA -0.111 4.205 4.320 -0.006 0.000 0.216 81 A C 0.162 177.835 177.584 0.149 0.000 1.181 81 A CA 0.978 53.106 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 -0.570 119.931 120.400 0.169 0.000 2.177 82 D HA 0.397 5.034 4.640 -0.006 0.000 0.247 82 D C -0.261 176.187 176.300 0.248 0.000 1.063 82 D CA -0.177 53.950 54.000 0.211 0.000 0.867 82 D CB 1.200 42.180 40.800 0.300 0.000 1.168 82 D HN 0.023 nan 8.370 nan 0.000 0.445 83 S N 1.456 117.270 115.700 0.190 0.000 2.752 83 S HA 0.155 4.621 4.470 -0.006 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 -0.787 62.479 63.200 0.109 0.000 1.053 83 S HN 0.486 nan 8.310 nan 0.000 0.533 84 T N 4.324 119.004 114.554 0.211 0.000 2.863 84 T HA 0.603 4.949 4.350 -0.006 0.000 0.285 84 T C -0.791 173.973 174.700 0.108 0.000 1.009 84 T CA -0.996 61.250 62.100 0.243 0.000 0.989 84 T CB 1.241 70.362 68.868 0.420 0.000 1.004 84 T HN 0.387 nan 8.240 nan 0.000 0.455 85 L N 4.598 125.876 121.223 0.091 0.000 2.295 85 L HA 0.667 5.003 4.340 -0.006 0.000 0.285 85 L C -0.735 176.168 176.870 0.055 0.000 1.035 85 L CA -0.737 54.123 54.840 0.032 0.000 0.806 85 L CB 0.640 42.719 42.059 0.032 0.000 1.214 85 L HN 0.724 nan 8.230 nan 0.000 0.426 86 I N 5.897 126.473 120.570 0.010 0.000 2.428 86 I HA 0.410 4.577 4.170 -0.006 0.000 0.296 86 I C -0.445 175.696 176.117 0.041 0.000 0.985 86 I CA -0.318 60.988 61.300 0.010 0.000 1.260 86 I CB 1.261 39.218 38.000 -0.071 0.000 1.389 86 I HN 0.471 nan 8.210 nan 0.000 0.484 87 I N 5.080 125.692 120.570 0.068 0.000 2.534 87 I HA 0.311 4.477 4.170 -0.006 0.000 0.286 87 I C -0.257 175.913 176.117 0.089 0.000 1.094 87 I CA -0.626 60.731 61.300 0.095 0.000 1.055 87 I CB 1.977 40.062 38.000 0.142 0.000 1.225 87 I HN 0.545 nan 8.210 nan 0.000 0.435 88 R N 4.513 125.061 120.500 0.080 0.000 2.491 88 R HA 0.498 4.834 4.340 -0.006 0.000 0.283 88 R C -1.088 175.265 176.300 0.088 0.000 1.072 88 R CA 0.217 56.369 56.100 0.087 0.000 1.048 88 R CB 0.663 31.013 30.300 0.084 0.000 0.983 88 R HN 0.698 nan 8.270 nan 0.000 0.450 89 C N 2.245 121.610 119.300 0.107 0.000 2.719 89 C HA 0.531 4.988 4.460 -0.006 0.000 0.327 89 C C -0.858 174.158 174.990 0.044 0.000 1.238 89 C CA -0.804 58.250 59.018 0.060 0.000 1.727 89 C CB 1.921 29.689 27.740 0.046 0.000 2.256 89 C HN 0.769 nan 8.230 nan 0.000 0.489 90 D N 1.000 121.392 120.400 -0.014 0.000 2.252 90 D HA 0.419 5.055 4.640 -0.006 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 2.812 123.331 120.570 -0.085 0.000 2.297 91 I HA 0.255 4.421 4.170 -0.006 0.000 0.291 91 I C 0.325 176.390 176.117 -0.086 0.000 1.033 91 I CA -0.249 60.986 61.300 -0.110 0.000 1.253 91 I CB 0.331 38.217 38.000 -0.190 0.000 1.396 91 I HN 0.144 nan 8.210 nan 0.000 0.476 92 L N 4.323 125.496 121.223 -0.083 0.000 2.334 92 L HA 0.459 4.796 4.340 -0.006 0.000 0.270 92 L C 0.360 177.156 176.870 -0.123 0.000 1.018 92 L CA -1.028 53.766 54.840 -0.077 0.000 0.811 92 L CB 1.509 43.532 42.059 -0.059 0.000 1.271 92 L HN 0.416 nan 8.230 nan 0.000 0.443 93 E N 3.546 123.685 120.200 -0.102 0.000 2.316 93 E HA 0.179 4.526 4.350 -0.006 0.000 0.275 93 E C -2.324 174.210 176.600 -0.110 0.000 1.029 93 E CA -1.725 54.595 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 1.051 32.684 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 3.545 3.960 -0.006 0.000 0.222 95 G HA3 -0.412 3.545 3.960 -0.006 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 -0.402 114.130 114.554 -0.036 0.000 2.665 96 T HA 0.003 4.350 4.350 -0.006 0.000 0.268 96 T C 1.668 176.351 174.700 -0.029 0.000 1.035 96 T CA 2.349 64.431 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 0.997 122.197 121.223 -0.038 0.000 4.040 97 L HA -0.140 4.196 4.340 -0.006 0.000 0.410 97 L C 1.402 178.252 176.870 -0.032 0.000 1.187 97 L CA 1.301 56.119 54.840 -0.037 0.000 0.956 97 L CB -1.694 40.347 42.059 -0.030 0.000 2.022 97 L HN 0.748 nan 8.230 nan 0.000 0.897 98 Q N -0.020 119.761 119.800 -0.031 0.000 2.247 98 Q HA 0.486 4.822 4.340 -0.006 0.000 0.211 98 Q C 0.785 176.764 176.000 -0.036 0.000 0.861 98 Q CA 1.070 56.855 55.803 -0.029 0.000 0.949 98 Q CB 1.112 29.836 28.738 -0.023 0.000 1.115 98 Q HN 0.914 nan 8.270 nan 0.000 0.507 99 G N 1.516 110.294 108.800 -0.036 0.000 3.305 99 G HA2 -0.092 3.864 3.960 -0.006 0.000 0.649 99 G HA3 -0.092 3.864 3.960 -0.006 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 2.636 122.814 120.300 -0.202 0.000 2.717 100 Y HA 0.165 4.712 4.550 -0.005 0.000 0.330 100 Y C 1.483 177.231 175.900 -0.253 0.000 1.217 100 Y CA 0.464 58.409 58.100 -0.258 0.000 1.506 100 Y CB 0.793 39.022 38.460 -0.386 0.000 1.268 100 Y HN 0.642 nan 8.280 nan 0.000 0.561 101 D N 3.636 123.776 120.400 -0.433 0.000 2.182 101 D HA -0.175 4.462 4.640 -0.006 0.000 0.201 101 D C 1.654 177.544 176.300 -0.682 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 -0.173 119.544 120.500 -1.305 0.000 2.334 102 R HA 0.108 4.445 4.340 -0.006 0.000 0.212 102 R C -0.178 175.772 176.300 -0.584 0.000 0.897 102 R CA -0.115 55.439 56.100 -0.909 0.000 1.056 102 R CB 0.368 30.109 30.300 -0.931 0.000 1.046 102 R HN -0.013 nan 8.270 nan 0.000 0.513 103 D N 1.077 121.122 120.400 -0.592 0.000 2.342 103 D HA 0.025 4.662 4.640 -0.006 0.000 0.260 103 D C -1.727 174.465 176.300 -0.180 0.000 1.278 103 D CA -2.176 51.677 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 1.001 64.048 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 -0.762 119.437 120.500 -0.501 0.000 2.090 105 R HA -0.035 4.301 4.340 -0.006 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 -0.472 29.454 30.300 -0.623 0.000 0.869 105 R HN 0.086 nan 8.270 nan 0.000 0.440 106 S N 0.733 116.288 115.700 -0.242 0.000 2.356 106 S HA -0.083 4.384 4.470 -0.006 0.000 0.223 106 S C 1.847 176.326 174.600 -0.202 0.000 1.032 106 S CA 1.179 59.269 58.200 -0.183 0.000 1.005 106 S CB -0.125 62.974 63.200 -0.167 0.000 0.867 106 S HN 0.285 nan 8.310 nan 0.000 0.449 107 I N 1.637 122.040 120.570 -0.278 0.000 2.264 107 I HA -0.250 3.916 4.170 -0.006 0.000 0.248 107 I C 2.638 178.605 176.117 -0.249 0.000 1.111 107 I CA 1.197 62.271 61.300 -0.376 0.000 1.382 107 I CB -0.528 37.114 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 4.123 4.320 -0.006 0.000 0.216 108 A C 2.329 179.919 177.584 0.009 0.000 1.181 108 A CA 1.498 53.530 52.037 -0.007 0.000 0.620 108 A CB -0.366 18.704 19.000 0.116 0.000 0.819 108 A HN 0.318 nan 8.150 nan 0.000 0.442 109 K N -0.557 119.825 120.400 -0.030 0.000 2.057 109 K HA -0.083 4.233 4.320 -0.006 0.000 0.206 109 K C 2.317 178.921 176.600 0.007 0.000 1.050 109 K CA 1.278 57.565 56.287 0.000 0.000 0.935 109 K CB -0.182 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 0.485 120.962 120.500 -0.038 0.000 2.096 110 R HA -0.162 4.174 4.340 -0.006 0.000 0.240 110 R C 2.413 178.735 176.300 0.035 0.000 1.139 110 R CA 1.574 57.660 56.100 -0.024 0.000 0.952 110 R CB -0.508 29.732 30.300 -0.100 0.000 0.854 110 R HN 0.206 nan 8.270 nan 0.000 0.436 111 A N 1.217 124.045 122.820 0.013 0.000 1.940 111 A HA -0.194 4.122 4.320 -0.006 0.000 0.219 111 A C 1.917 179.604 177.584 0.172 0.000 1.176 111 A CA 1.395 53.477 52.037 0.076 0.000 0.631 111 A CB -0.323 18.725 19.000 0.080 0.000 0.814 111 A HN 0.321 nan 8.150 nan 0.000 0.446 112 E N -0.249 120.036 120.200 0.142 0.000 2.150 112 E HA -0.157 4.190 4.350 -0.006 0.000 0.193 112 E C 1.266 177.956 176.600 0.150 0.000 0.985 112 E CA 1.075 57.569 56.400 0.158 0.000 0.814 112 E CB -0.190 29.587 29.700 0.128 0.000 0.752 112 E HN 0.571 nan 8.360 nan 0.000 0.466 113 D N 0.399 120.877 120.400 0.131 0.000 2.084 113 D HA -0.174 4.463 4.640 -0.006 0.000 0.196 113 D C 1.781 178.171 176.300 0.151 0.000 0.985 113 D CA 0.914 54.982 54.000 0.114 0.000 0.826 113 D CB -0.527 40.325 40.800 0.087 0.000 0.978 113 D HN 0.194 nan 8.370 nan 0.000 0.456 114 Y N 1.540 121.869 120.300 0.050 0.000 2.384 114 Y HA -0.167 4.380 4.550 -0.006 0.000 0.289 114 Y C 2.072 178.018 175.900 0.076 0.000 1.152 114 Y CA 0.927 59.061 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 0.041 121.428 121.223 0.274 0.000 2.044 115 L HA -0.183 4.154 4.340 -0.006 0.000 0.205 115 L C 2.324 179.244 176.870 0.084 0.000 1.075 115 L CA 1.753 56.717 54.840 0.207 0.000 0.747 115 L CB -0.476 41.720 42.059 0.229 0.000 0.903 115 L HN 0.237 nan 8.230 nan 0.000 0.435 116 R N -0.559 119.985 120.500 0.075 0.000 2.115 116 R HA -0.098 4.238 4.340 -0.006 0.000 0.230 116 R C 2.265 178.562 176.300 -0.004 0.000 1.111 116 R CA 1.136 57.260 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 0.704 123.502 122.820 -0.036 0.000 1.877 117 A HA -0.163 4.153 4.320 -0.006 0.000 0.216 117 A C 2.136 179.632 177.584 -0.147 0.000 1.186 117 A CA 2.020 54.003 52.037 -0.090 0.000 0.620 117 A CB -0.895 18.038 19.000 -0.112 0.000 0.822 117 A HN 0.472 nan 8.150 nan 0.000 0.443 118 T N -3.416 110.997 114.554 -0.236 0.000 3.163 118 T HA 0.310 4.657 4.350 -0.006 0.000 0.260 118 T C 1.512 176.166 174.700 -0.077 0.000 1.156 118 T CA 1.126 63.102 62.100 -0.205 0.000 1.072 118 T CB -0.565 68.154 68.868 -0.247 0.000 0.937 118 T HN 1.711 nan 8.240 nan 0.000 0.528 119 G N 1.528 110.302 108.800 -0.043 0.000 2.216 119 G HA2 -0.345 3.611 3.960 -0.006 0.000 0.269 119 G HA3 -0.345 3.611 3.960 -0.006 0.000 0.269 119 G C 0.880 175.794 174.900 0.023 0.000 0.981 119 G CA 0.629 45.727 45.100 -0.004 0.000 0.658 119 G HN 0.622 nan 8.290 nan 0.000 0.539 120 I N 0.258 120.849 120.570 0.035 0.000 2.208 120 I HA 0.142 4.308 4.170 -0.006 0.000 0.245 120 I C 1.633 177.807 176.117 0.096 0.000 1.097 120 I CA 1.632 62.977 61.300 0.077 0.000 1.363 120 I CB -0.365 37.703 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 0.402 4.718 4.320 -0.006 0.000 0.290 121 A C -0.718 176.912 177.584 0.077 0.000 1.101 121 A CA -0.268 51.823 52.037 0.090 0.000 0.674 121 A CB 0.810 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 -0.979 119.460 120.400 0.065 0.000 2.407 122 D HA 0.263 4.899 4.640 -0.006 0.000 0.208 122 D C 0.330 176.672 176.300 0.070 0.000 1.083 122 D CA 1.038 55.075 54.000 0.061 0.000 0.844 122 D CB 0.382 41.210 40.800 0.047 0.000 0.967 122 D HN 0.765 nan 8.370 nan 0.000 0.506 123 T N -2.140 112.457 114.554 0.072 0.000 3.012 123 T HA 0.557 4.903 4.350 -0.006 0.000 0.330 123 T C -0.801 173.942 174.700 0.071 0.000 1.321 123 T CA -0.965 61.184 62.100 0.083 0.000 1.067 123 T CB 1.709 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 2.569 122.554 119.914 0.120 0.000 2.532 124 V HA 0.671 4.787 4.120 -0.006 0.000 0.295 124 V C -0.731 175.438 176.094 0.125 0.000 1.041 124 V CA -0.951 61.417 62.300 0.114 0.000 0.926 124 V CB 1.341 33.340 31.823 0.294 0.000 0.992 124 V HN 0.772 nan 8.190 nan 0.000 0.457 125 L N 4.563 125.751 121.223 -0.059 0.000 2.333 125 L HA 0.632 4.968 4.340 -0.006 0.000 0.280 125 L C -0.786 175.986 176.870 -0.162 0.000 1.004 125 L CA -0.258 54.568 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 1.147 121.062 119.950 -0.060 0.000 2.507 126 F HA 0.718 5.241 4.527 -0.006 0.000 0.325 126 F C 0.677 176.447 175.800 -0.050 0.000 1.116 126 F CA -0.682 57.205 58.000 -0.188 0.000 0.930 126 F CB 2.487 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 4.268 113.109 108.800 0.068 0.000 3.171 127 G HA2 0.590 4.546 3.960 -0.006 0.000 0.305 127 G HA3 0.590 4.546 3.960 -0.006 0.000 0.305 127 G C -3.369 171.509 174.900 -0.037 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 -0.591 176.642 177.300 -0.112 0.000 1.275 128 P CA -0.552 62.529 63.100 -0.032 0.000 0.841 128 P CB 1.949 33.691 31.700 0.070 0.000 1.042 129 E N 2.779 122.903 120.200 -0.126 0.000 2.546 129 E HA 0.263 4.609 4.350 -0.006 0.000 0.227 129 E C -2.294 174.208 176.600 -0.163 0.000 1.009 129 E CA -1.892 54.412 56.400 -0.161 0.000 0.813 129 E CB 0.538 30.121 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 -0.577 176.833 177.300 0.183 0.000 1.363 130 P CA -0.233 62.847 63.100 -0.034 0.000 0.837 130 P CB 0.783 32.344 31.700 -0.232 0.000 0.981 131 E N 2.893 123.159 120.200 0.109 0.000 2.314 131 E HA 0.619 4.966 4.350 -0.006 0.000 0.262 131 E C -0.222 176.461 176.600 0.138 0.000 1.093 131 E CA -0.398 55.988 56.400 -0.022 0.000 0.908 131 E CB 0.571 30.167 29.700 -0.173 0.000 1.091 131 E HN 0.449 nan 8.360 nan 0.000 0.425 132 F N -1.446 118.351 119.950 -0.255 0.000 2.817 132 F HA 0.591 5.114 4.527 -0.006 0.000 0.317 132 F C -1.661 173.829 175.800 -0.516 0.000 1.168 132 F CA -1.275 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 1.230 121.086 119.950 -0.158 0.000 2.561 133 F HA 0.759 5.282 4.527 -0.006 0.000 0.321 133 F C -0.739 174.734 175.800 -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 40.879 39.000 -0.616 0.000 1.215 133 F HN 0.355 nan 8.300 nan 0.000 0.471 134 L N 3.421 124.425 121.223 -0.364 0.000 2.372 134 L HA 0.481 4.817 4.340 -0.006 0.000 0.273 134 L C -1.121 175.605 176.870 -0.241 0.000 0.989 134 L CA -0.285 54.382 54.840 -0.288 0.000 0.841 134 L CB 0.953 42.958 42.059 -0.091 0.000 1.225 134 L HN 0.533 nan 8.230 nan 0.000 0.414 135 F N 0.999 121.038 119.950 0.148 0.000 2.525 135 F HA 0.423 4.946 4.527 -0.006 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 1.454 40.542 39.000 0.147 0.000 1.324 135 F HN 0.360 nan 8.300 nan 0.000 0.491 136 D N -0.806 119.799 120.400 0.341 0.000 2.470 136 D HA 0.065 4.701 4.640 -0.006 0.000 0.238 136 D C -0.727 175.679 176.300 0.176 0.000 1.054 136 D CA 0.839 54.961 54.000 0.204 0.000 0.896 136 D CB 0.509 41.416 40.800 0.178 0.000 1.118 136 D HN 0.529 nan 8.370 nan 0.000 0.497 137 D N -0.301 120.218 120.400 0.198 0.000 2.977 137 D HA 0.386 5.022 4.640 -0.006 0.000 0.220 137 D C -1.798 174.567 176.300 0.108 0.000 1.267 137 D CA -0.651 53.427 54.000 0.130 0.000 0.884 137 D CB 1.932 42.786 40.800 0.090 0.000 1.667 137 D HN -0.207 nan 8.370 nan 0.000 0.536 138 I N 2.848 123.476 120.570 0.097 0.000 2.512 138 I HA 0.533 4.699 4.170 -0.006 0.000 0.287 138 I C -1.542 174.597 176.117 0.036 0.000 1.069 138 I CA -0.253 61.100 61.300 0.089 0.000 1.056 138 I CB 1.237 39.359 38.000 0.204 0.000 1.229 138 I HN 0.488 nan 8.210 nan 0.000 0.429 139 R N 6.978 127.490 120.500 0.021 0.000 2.744 139 R HA 0.858 5.194 4.340 -0.006 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 -1.839 118.008 119.950 -0.171 0.000 2.807 140 F HA 0.812 5.335 4.527 -0.006 0.000 0.316 140 F C -0.844 174.639 175.800 -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 40.211 39.000 -0.289 0.000 1.314 140 F HN 0.731 nan 8.300 nan 0.000 0.454 141 G N -0.184 108.398 108.800 -0.363 0.000 2.355 141 G HA2 0.764 4.720 3.960 -0.006 0.000 0.296 141 G HA3 0.764 4.720 3.960 -0.006 0.000 0.296 141 G C -2.519 172.358 174.900 -0.039 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 -0.269 122.575 122.820 0.041 0.000 2.427 142 A HA 0.988 5.304 4.320 -0.006 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 20.710 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 0.551 5.017 4.470 -0.006 0.000 0.287 143 S C 0.908 175.531 174.600 0.037 0.000 1.168 143 S CA 0.018 58.241 58.200 0.038 0.000 0.832 143 S CB 0.810 64.031 63.200 0.034 0.000 1.166 143 S HN 1.412 nan 8.310 nan 0.000 0.493 144 I N 1.780 122.370 120.570 0.033 0.000 2.286 144 I HA -0.113 4.053 4.170 -0.006 0.000 0.248 144 I C 1.987 178.128 176.117 0.038 0.000 1.115 144 I CA 2.247 63.569 61.300 0.038 0.000 1.392 144 I CB -0.301 37.718 38.000 0.032 0.000 1.065 144 I HN 0.819 nan 8.210 nan 0.000 0.418 145 S N -0.211 115.501 115.700 0.021 0.000 2.561 145 S HA 0.376 4.843 4.470 -0.006 0.000 0.225 145 S C 0.759 175.342 174.600 -0.029 0.000 0.977 145 S CA 0.154 58.355 58.200 0.002 0.000 0.926 145 S CB 0.054 63.248 63.200 -0.010 0.000 0.769 145 S HN 0.708 nan 8.310 nan 0.000 0.533 146 G N 0.076 108.869 108.800 -0.012 0.000 2.323 146 G HA2 0.471 4.428 3.960 -0.006 0.000 0.291 146 G HA3 0.471 4.428 3.960 -0.006 0.000 0.291 146 G C -1.361 173.551 174.900 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 5.351 4.470 -0.006 0.000 0.269 147 S C -1.040 173.633 174.600 0.120 0.000 1.154 147 S CA -0.009 58.234 58.200 0.071 0.000 0.824 147 S CB 2.269 65.474 63.200 0.008 0.000 1.118 147 S HN 2.405 nan 8.310 nan 0.000 0.462 148 H N -1.487 117.564 119.070 -0.032 0.000 2.904 148 H HA 0.795 5.347 4.556 -0.006 0.000 0.290 148 H C -2.130 173.207 175.328 0.015 0.000 1.437 148 H CA -0.703 55.318 56.048 -0.044 0.000 1.147 148 H CB 0.840 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 0.166 120.072 119.914 -0.013 0.000 2.969 149 V HA 0.771 4.887 4.120 -0.006 0.000 0.304 149 V C -1.515 174.587 176.094 0.014 0.000 1.192 149 V CA 0.196 62.487 62.300 -0.014 0.000 0.962 149 V CB 1.451 33.236 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 0.870 5.186 4.320 -0.006 0.000 0.291 150 A C -1.151 176.363 177.584 -0.117 0.000 1.051 150 A CA -0.476 51.522 52.037 -0.064 0.000 0.716 150 A CB 1.123 20.117 19.000 -0.010 0.000 1.223 150 A HN 0.861 nan 8.150 nan 0.000 0.425 151 I N 1.425 121.847 120.570 -0.247 0.000 2.562 151 I HA 0.594 4.760 4.170 -0.006 0.000 0.301 151 I C -0.849 175.208 176.117 -0.100 0.000 1.003 151 I CA -0.585 60.526 61.300 -0.315 0.000 1.127 151 I CB 2.157 39.813 38.000 -0.573 0.000 1.304 151 I HN 0.557 nan 8.210 nan 0.000 0.446 152 D N 3.079 123.516 120.400 0.062 0.000 2.937 152 D HA 0.393 5.030 4.640 -0.006 0.000 0.215 152 D C -1.883 174.625 176.300 0.347 0.000 1.274 152 D CA -0.249 53.973 54.000 0.371 0.000 0.869 152 D CB 2.495 43.461 40.800 0.278 0.000 1.675 152 D HN 0.526 nan 8.370 nan 0.000 0.538 153 D N 1.718 122.331 120.400 0.356 0.000 2.596 153 D HA 0.260 4.897 4.640 -0.006 0.000 0.234 153 D C 0.690 177.045 176.300 0.092 0.000 1.181 153 D CA -0.648 53.503 54.000 0.252 0.000 0.856 153 D CB 1.859 42.859 40.800 0.333 0.000 1.498 153 D HN 0.235 nan 8.370 nan 0.000 0.446 154 I N 1.395 122.024 120.570 0.097 0.000 2.454 154 I HA -0.084 4.082 4.170 -0.006 0.000 0.254 154 I C 1.371 177.448 176.117 -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 0.437 120.599 120.200 -0.062 0.000 2.371 155 E HA 0.084 4.430 4.350 -0.006 0.000 0.194 155 E C 1.203 177.642 176.600 -0.269 0.000 1.012 155 E CA 0.353 56.692 56.400 -0.103 0.000 0.860 155 E CB -0.239 29.455 29.700 -0.010 0.000 0.811 155 E HN 0.576 nan 8.360 nan 0.000 0.502 156 G N 1.059 109.538 108.800 -0.535 0.000 2.202 156 G HA2 0.046 4.002 3.960 -0.006 0.000 0.251 156 G HA3 0.046 4.002 3.960 -0.006 0.000 0.251 156 G C 1.002 175.282 174.900 -1.033 0.000 1.219 156 G CA 0.406 44.696 45.100 -1.349 0.000 0.943 156 G HN 0.190 nan 8.290 nan 0.000 0.465 157 A N 3.295 125.771 122.820 -0.573 0.000 1.986 157 A HA -0.165 4.152 4.320 -0.006 0.000 0.220 157 A C 1.993 179.525 177.584 -0.088 0.000 1.171 157 A CA 1.953 53.873 52.037 -0.195 0.000 0.640 157 A CB -0.664 18.338 19.000 0.004 0.000 0.811 157 A HN 1.167 nan 8.150 nan 0.000 0.451 158 W N 0.009 121.347 121.300 0.062 0.000 2.421 158 W HA -0.056 4.600 4.660 -0.006 0.000 0.270 158 W C 0.949 177.505 176.519 0.061 0.000 1.233 158 W CA 0.783 58.159 57.345 0.052 0.000 1.226 158 W CB -0.745 28.738 29.460 0.040 0.000 1.121 158 W HN 0.183 nan 8.180 nan 0.000 0.579 159 N N 1.095 119.710 118.700 -0.142 0.000 2.521 159 N HA -0.101 4.636 4.740 -0.006 0.000 0.188 159 N C 1.706 177.257 175.510 0.068 0.000 1.146 159 N CA 1.295 54.359 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 -0.436 115.279 115.700 0.024 0.000 2.419 160 S HA -0.135 4.331 4.470 -0.006 0.000 0.233 160 S C 1.964 176.594 174.600 0.049 0.000 1.016 160 S CA 1.350 59.561 58.200 0.018 0.000 0.974 160 S CB -0.294 62.915 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 4.611 4.470 -0.006 0.000 0.218 161 S C 0.744 175.394 174.600 0.085 0.000 1.016 161 S CA -0.130 58.115 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 3.804 118.427 114.554 0.115 0.000 2.934 162 T HA 0.141 4.487 4.350 -0.006 0.000 0.306 162 T C -0.076 174.680 174.700 0.094 0.000 1.042 162 T CA 0.330 62.477 62.100 0.078 0.000 1.145 162 T CB 0.327 69.239 68.868 0.074 0.000 0.982 162 T HN 0.312 nan 8.240 nan 0.000 0.544 163 K N 2.657 123.049 120.400 -0.014 0.000 2.205 163 K HA 0.342 4.658 4.320 -0.006 0.000 0.279 163 K C -0.861 175.697 176.600 -0.070 0.000 1.027 163 K CA -0.264 56.036 56.287 0.022 0.000 0.932 163 K CB 0.807 33.306 32.500 -0.003 0.000 1.032 163 K HN 0.560 nan 8.250 nan 0.000 0.466 164 Y N 0.640 120.940 120.300 0.000 0.000 2.562 164 Y HA 0.042 4.589 4.550 -0.006 0.000 0.343 164 Y C 1.517 177.417 175.900 -0.001 0.000 1.025 164 Y CA -0.642 57.459 58.100 0.001 0.000 1.082 164 Y CB 1.525 39.983 38.460 -0.003 0.000 1.264 164 Y HN 0.618 nan 8.280 nan 0.000 0.478 165 E N 1.747 122.039 120.200 0.153 0.000 2.048 165 E HA -0.173 4.173 4.350 -0.006 0.000 0.202 165 E C 1.449 178.097 176.600 0.081 0.000 1.021 165 E CA 1.755 58.207 56.400 0.086 0.000 0.825 165 E CB -0.384 29.361 29.700 0.074 0.000 0.756 165 E HN 0.913 nan 8.360 nan 0.000 0.454 166 G N -0.583 108.273 108.800 0.094 0.000 3.609 166 G HA2 0.425 4.381 3.960 -0.006 0.000 0.280 166 G HA3 0.425 4.381 3.960 -0.006 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 -0.177 3.779 3.960 -0.006 0.000 0.686 167 G HA3 -0.177 3.779 3.960 -0.006 0.000 0.686 167 G C -0.644 174.274 174.900 0.030 0.000 1.201 167 G CA -0.691 44.443 45.100 0.057 0.000 0.768 167 G HN 0.498 nan 8.290 nan 0.000 0.629 168 N N 0.787 119.505 118.700 0.029 0.000 2.408 168 N HA 0.276 5.012 4.740 -0.006 0.000 0.257 168 N C 1.176 176.598 175.510 -0.147 0.000 1.064 168 N CA -0.557 52.446 53.050 -0.078 0.000 0.952 168 N CB 0.904 39.432 38.487 0.068 0.000 1.093 168 N HN 0.438 nan 8.380 nan 0.000 0.490 169 K N 2.407 122.668 120.400 -0.231 0.000 2.444 169 K HA 0.131 4.448 4.320 -0.006 0.000 0.193 169 K C 1.077 177.497 176.600 -0.300 0.000 1.024 169 K CA 0.257 56.425 56.287 -0.198 0.000 1.077 169 K CB -0.505 31.907 32.500 -0.147 0.000 0.833 169 K HN 0.795 nan 8.250 nan 0.000 0.517 170 G N 2.374 111.005 108.800 -0.281 0.000 2.291 170 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.287 170 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.287 170 G C -0.117 174.586 174.900 -0.328 0.000 0.998 170 G CA 0.616 45.547 45.100 -0.282 0.000 0.728 170 G HN 0.458 nan 8.290 nan 0.000 0.519 171 H N 0.515 119.539 119.070 -0.077 0.000 2.914 171 H HA 0.402 4.954 4.556 -0.006 0.000 0.264 171 H C 0.994 176.279 175.328 -0.071 0.000 1.433 171 H CA 0.024 56.035 56.048 -0.062 0.000 1.342 171 H CB 0.196 29.928 29.762 -0.050 0.000 1.582 171 H HN 0.427 nan 8.280 nan 0.000 0.525 172 R N 2.361 122.870 120.500 0.015 0.000 2.778 172 R HA 0.392 4.728 4.340 -0.006 0.000 0.277 172 R C -2.554 173.728 176.300 -0.031 0.000 0.977 172 R CA -1.843 54.237 56.100 -0.034 0.000 0.950 172 R CB 1.531 31.777 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 -0.502 176.777 177.300 -0.036 0.000 1.246 173 P CA -0.281 62.783 63.100 -0.059 0.000 0.795 173 P CB 1.006 32.673 31.700 -0.055 0.000 1.006 174 G N -1.006 107.743 108.800 -0.086 0.000 2.815 174 G HA2 0.320 4.276 3.960 -0.006 0.000 0.305 174 G HA3 0.320 4.276 3.960 -0.006 0.000 0.305 174 G C -1.054 173.843 174.900 -0.005 0.000 1.277 174 G CA -0.585 44.496 45.100 -0.032 0.000 0.795 174 G HN 0.379 nan 8.290 nan 0.000 0.528 175 V N 2.022 121.958 119.914 0.037 0.000 2.621 175 V HA 0.048 4.165 4.120 -0.006 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 -0.028 31.838 31.823 0.073 0.000 0.864 175 V HN 0.872 nan 8.190 nan 0.000 0.477 176 K N 3.201 123.649 120.400 0.080 0.000 3.467 176 K HA -0.201 4.116 4.320 -0.006 0.000 0.309 176 K C 1.230 177.829 176.600 -0.002 0.000 1.350 176 K CA 0.656 56.987 56.287 0.074 0.000 0.934 176 K CB -2.078 30.448 32.500 0.044 0.000 1.312 176 K HN 1.358 nan 8.250 nan 0.000 0.461 177 G N 1.311 110.054 108.800 -0.096 0.000 2.414 177 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.340 177 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.340 177 G C 0.809 175.355 174.900 -0.590 0.000 0.922 177 G CA 1.489 46.307 45.100 -0.469 0.000 0.725 177 G HN 1.218 nan 8.290 nan 0.000 0.516 178 G N -1.173 107.477 108.800 -0.249 0.000 2.318 178 G HA2 -0.190 3.766 3.960 -0.006 0.000 0.218 178 G HA3 -0.190 3.766 3.960 -0.006 0.000 0.218 178 G C 0.111 174.846 174.900 -0.275 0.000 0.329 178 G CA 0.481 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 0.578 120.797 120.300 -0.135 0.000 2.316 179 Y HA 0.489 5.035 4.550 -0.006 0.000 0.324 179 Y C 1.625 177.472 175.900 -0.089 0.000 1.267 179 Y CA -0.120 57.906 58.100 -0.122 0.000 1.311 179 Y CB 0.644 38.938 38.460 -0.277 0.000 1.267 179 Y HN 0.593 nan 8.280 nan 0.000 0.516 180 F N -1.149 118.998 119.950 0.328 0.000 3.043 180 F HA -0.198 4.325 4.527 -0.006 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 0.174 0.000 1.184 180 F CB -1.695 37.333 39.000 0.047 0.000 1.246 180 F HN 0.278 nan 8.300 nan 0.000 0.536 181 P HA 0.143 nan 4.420 nan 0.000 0.269 181 P C -0.012 177.359 177.300 0.119 0.000 1.209 181 P CA 0.085 63.194 63.100 0.014 0.000 0.776 181 P CB 0.868 32.510 31.700 -0.096 0.000 0.876 182 V N 1.560 121.520 119.914 0.076 0.000 2.775 182 V HA 0.306 4.422 4.120 -0.006 0.000 0.299 182 V C -2.249 173.865 176.094 0.035 0.000 1.062 182 V CA -2.210 60.135 62.300 0.075 0.000 1.063 182 V CB -0.519 31.326 31.823 0.036 0.000 0.994 182 V HN 0.424 nan 8.190 nan 0.000 0.483 183 P HA 0.119 nan 4.420 nan 0.000 0.269 183 P C -1.868 175.407 177.300 -0.042 0.000 1.211 183 P CA -0.731 62.372 63.100 0.005 0.000 0.781 183 P CB -0.072 31.636 31.700 0.012 0.000 0.877 184 P HA -0.020 nan 4.420 nan 0.000 0.245 184 P C 0.916 178.217 177.300 0.002 0.000 1.212 184 P CA 0.504 63.590 63.100 -0.023 0.000 0.774 184 P CB 0.024 31.725 31.700 0.001 0.000 0.999 185 V N 0.686 120.586 119.914 -0.023 0.000 2.407 185 V HA -0.162 3.954 4.120 -0.006 0.000 0.248 185 V C 1.248 177.348 176.094 0.011 0.000 1.055 185 V CA 1.915 64.217 62.300 0.005 0.000 1.049 185 V CB -1.223 30.584 31.823 -0.027 0.000 0.662 185 V HN 0.209 nan 8.190 nan 0.000 0.455 186 D N 0.160 120.577 120.400 0.028 0.000 2.468 186 D HA 0.089 4.725 4.640 -0.006 0.000 0.218 186 D C 1.255 177.557 176.300 0.003 0.000 1.155 186 D CA 0.451 54.482 54.000 0.051 0.000 0.924 186 D CB 0.844 41.723 40.800 0.133 0.000 1.029 186 D HN 0.299 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 4.549 4.470 -0.006 0.000 0.226 187 S C 1.080 175.658 174.600 -0.037 0.000 0.963 187 S CA 0.128 58.321 58.200 -0.012 0.000 0.950 187 S CB -0.008 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 -0.053 122.711 122.820 -0.094 0.000 2.616 188 A HA 0.413 4.730 4.320 -0.006 0.000 0.294 188 A C 1.680 179.124 177.584 -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 4.148 4.340 -0.006 0.000 0.202 189 Q C 0.892 176.828 176.000 -0.108 0.000 0.985 189 Q CA 2.018 57.755 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 0.303 120.685 120.400 -0.029 0.000 2.158 190 D HA -0.155 4.481 4.640 -0.006 0.000 0.197 190 D C 2.008 178.279 176.300 -0.047 0.000 0.995 190 D CA 0.967 54.983 54.000 0.027 0.000 0.846 190 D CB -0.258 40.611 40.800 0.115 0.000 0.941 190 D HN 0.331 nan 8.370 nan 0.000 0.456 191 I N 0.379 120.832 120.570 -0.194 0.000 2.133 191 I HA -0.216 3.951 4.170 -0.006 0.000 0.238 191 I C 2.539 178.375 176.117 -0.468 0.000 1.074 191 I CA 0.933 61.902 61.300 -0.552 0.000 1.342 191 I CB -0.407 37.286 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 4.195 4.340 -0.006 0.000 0.240 192 R C 2.567 178.585 176.300 -0.469 0.000 1.139 192 R CA 1.857 57.633 56.100 -0.540 0.000 0.952 192 R CB -0.570 29.187 30.300 -0.905 0.000 0.854 192 R HN 0.294 nan 8.270 nan 0.000 0.436 193 S N 0.627 116.100 115.700 -0.377 0.000 2.402 193 S HA -0.155 4.311 4.470 -0.006 0.000 0.233 193 S C 1.722 176.291 174.600 -0.051 0.000 1.030 193 S CA 1.125 59.286 58.200 -0.064 0.000 1.003 193 S CB -0.129 63.114 63.200 0.071 0.000 0.813 193 S HN 0.289 nan 8.310 nan 0.000 0.477 194 E N 1.186 121.327 120.200 -0.099 0.000 2.028 194 E HA -0.056 4.290 4.350 -0.006 0.000 0.191 194 E C 2.115 178.666 176.600 -0.082 0.000 0.988 194 E CA 0.948 57.318 56.400 -0.050 0.000 0.799 194 E CB -0.366 29.315 29.700 -0.032 0.000 0.755 194 E HN 0.551 nan 8.360 nan 0.000 0.447 195 M N 0.044 119.543 119.600 -0.167 0.000 2.108 195 M HA -0.261 4.216 4.480 -0.006 0.000 0.257 195 M C 2.664 178.902 176.300 -0.103 0.000 1.071 195 M CA 1.385 56.588 55.300 -0.163 0.000 1.093 195 M CB -0.749 31.703 32.600 -0.246 0.000 1.345 195 M HN 0.169 nan 8.290 nan 0.000 0.403 196 C N 0.645 119.906 119.300 -0.065 0.000 2.455 196 C HA -0.124 4.333 4.460 -0.006 0.000 0.281 196 C C 2.731 177.722 174.990 0.002 0.000 1.237 196 C CA 0.688 59.709 59.018 0.005 0.000 1.726 196 C CB -1.145 26.646 27.740 0.085 0.000 2.068 196 C HN 0.541 nan 8.230 nan 0.000 0.466 197 L N 0.684 121.909 121.223 0.003 0.000 1.997 197 L HA -0.229 4.108 4.340 -0.006 0.000 0.216 197 L C 2.559 179.416 176.870 -0.022 0.000 1.074 197 L CA 1.594 56.434 54.840 -0.000 0.000 0.763 197 L CB -1.093 40.969 42.059 0.005 0.000 0.890 197 L HN 0.251 nan 8.230 nan 0.000 0.434 198 V N -0.474 119.415 119.914 -0.042 0.000 2.255 198 V HA -0.350 3.766 4.120 -0.006 0.000 0.247 198 V C 2.525 178.581 176.094 -0.063 0.000 1.051 198 V CA 2.232 64.484 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 -0.270 4.207 4.480 -0.006 0.000 0.257 199 M C 2.249 178.551 176.300 0.003 0.000 1.071 199 M CA 2.049 57.343 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 -0.059 120.142 120.200 0.001 0.000 2.072 200 E HA -0.226 4.121 4.350 -0.006 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 -0.054 119.733 119.800 -0.020 0.000 2.234 201 Q HA -0.061 4.276 4.340 -0.006 0.000 0.206 201 Q C 1.519 177.499 176.000 -0.033 0.000 0.980 201 Q CA 0.935 56.721 55.803 -0.029 0.000 0.869 201 Q CB -0.040 28.664 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 4.647 4.480 -0.006 0.000 0.252 202 M C 0.596 176.897 176.300 0.003 0.000 1.219 202 M CA 0.367 55.652 55.300 -0.025 0.000 0.978 202 M CB 0.710 33.296 32.600 -0.023 0.000 1.533 202 M HN 0.443 nan 8.290 nan 0.000 0.474 203 G N 0.480 109.284 108.800 0.007 0.000 2.268 203 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.240 203 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.240 203 G C 0.013 174.921 174.900 0.013 0.000 1.010 203 G CA -0.333 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 4.922 4.340 -0.006 0.000 0.260 204 L C 0.791 177.671 176.870 0.017 0.000 1.209 204 L CA -0.077 54.781 54.840 0.030 0.000 0.817 204 L CB 1.331 43.433 42.059 0.072 0.000 1.106 204 L HN 0.034 nan 8.230 nan 0.000 0.479 205 V N 2.163 122.081 119.914 0.007 0.000 2.407 205 V HA 0.326 4.442 4.120 -0.006 0.000 0.291 205 V C -0.484 175.624 176.094 0.023 0.000 1.018 205 V CA -0.759 61.540 62.300 -0.002 0.000 0.842 205 V CB 1.827 33.626 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 4.391 4.120 -0.006 0.000 0.271 206 V C 0.997 177.118 176.094 0.046 0.000 1.046 206 V CA -0.075 62.262 62.300 0.062 0.000 0.945 206 V CB 1.194 33.061 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 4.805 4.350 -0.006 0.000 0.193 207 E C 0.544 177.159 176.600 0.026 0.000 0.983 207 E CA 0.837 57.260 56.400 0.039 0.000 0.861 207 E CB 0.743 30.472 29.700 0.049 0.000 0.817 207 E HN 0.868 nan 8.360 nan 0.000 0.485 208 A N 0.495 123.344 122.820 0.049 0.000 2.441 208 A HA 0.429 4.746 4.320 -0.006 0.000 0.295 208 A C -1.860 175.792 177.584 0.114 0.000 0.992 208 A CA -0.865 51.182 52.037 0.017 0.000 0.603 208 A CB 0.599 19.593 19.000 -0.011 0.000 1.385 208 A HN 0.313 nan 8.150 nan 0.000 0.470 209 H N 0.089 119.185 119.070 0.043 0.000 2.996 209 H HA 0.887 5.439 4.556 -0.006 0.000 0.368 209 H C -1.097 174.245 175.328 0.022 0.000 1.185 209 H CA -0.177 55.895 56.048 0.040 0.000 1.160 209 H CB 1.378 31.169 29.762 0.048 0.000 1.820 209 H HN 1.123 nan 8.280 nan 0.000 0.547 210 H N 2.420 121.669 119.070 0.298 0.000 3.029 210 H HA 0.280 4.832 4.556 -0.006 0.000 0.358 210 H C -1.165 174.188 175.328 0.042 0.000 1.129 210 H CA -0.629 55.442 56.048 0.039 0.000 1.230 210 H CB 1.427 31.112 29.762 -0.128 0.000 1.827 210 H HN 1.022 nan 8.280 nan 0.000 0.530 211 H N 2.331 121.216 119.070 -0.309 0.000 2.505 211 H HA 0.613 5.165 4.556 -0.006 0.000 0.358 211 H C -0.382 174.414 175.328 -0.886 0.000 1.304 211 H CA -0.658 55.026 56.048 -0.606 0.000 1.393 211 H CB 1.306 30.877 29.762 -0.318 0.000 1.591 211 H HN 0.642 nan 8.280 nan 0.000 0.595 212 E N -1.296 118.031 120.200 -1.454 0.000 2.693 212 E HA -0.030 4.317 4.350 -0.006 0.000 0.293 212 E C -0.094 176.452 176.600 -0.091 0.000 1.208 212 E CA -0.237 55.708 56.400 -0.759 0.000 0.988 212 E CB 0.500 30.090 29.700 -0.185 0.000 1.101 212 E HN 0.357 nan 8.360 nan 0.000 0.442 213 V N -0.642 119.451 119.914 0.298 0.000 2.547 213 V HA -0.460 3.656 4.120 -0.006 0.000 0.181 213 V C 1.285 177.547 176.094 0.279 0.000 1.064 213 V CA 2.655 65.160 62.300 0.342 0.000 1.227 213 V CB -1.601 30.329 31.823 0.178 0.000 1.149 213 V HN 0.965 nan 8.190 nan 0.000 0.486 214 A N 0.044 122.991 122.820 0.213 0.000 2.445 214 A HA 0.416 4.733 4.320 -0.006 0.000 0.242 214 A C 0.642 178.397 177.584 0.286 0.000 1.075 214 A CA 1.089 53.288 52.037 0.269 0.000 0.777 214 A CB 0.321 19.573 19.000 0.419 0.000 1.013 214 A HN 0.614 nan 8.150 nan 0.000 0.493 215 T N 0.716 115.425 114.554 0.258 0.000 2.667 215 T HA 0.401 4.747 4.350 -0.006 0.000 0.305 215 T C 0.960 175.838 174.700 0.298 0.000 1.022 215 T CA 1.203 63.414 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 4.448 4.320 -0.006 0.000 0.292 216 A C 1.387 179.242 177.584 0.452 0.000 1.474 216 A CA 1.251 53.455 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 -0.210 3.746 3.960 -0.006 0.000 0.265 217 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.265 217 G C -0.026 174.856 174.900 -0.031 0.000 1.041 217 G CA 1.126 46.296 45.100 0.117 0.000 0.807 217 G HN 1.907 nan 8.290 nan 0.000 0.502 218 Q N -0.300 119.421 119.800 -0.131 0.000 2.313 218 Q HA 0.494 4.831 4.340 -0.006 0.000 0.266 218 Q C 0.230 175.887 176.000 -0.571 0.000 0.989 218 Q CA 0.056 55.417 55.803 -0.737 0.000 0.890 218 Q CB 0.288 28.456 28.738 -0.952 0.000 1.200 218 Q HN 0.564 nan 8.270 nan 0.000 0.396 219 N N 2.262 120.425 118.700 -0.895 0.000 2.525 219 N HA 0.426 5.162 4.740 -0.006 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 0.364 120.020 120.200 -0.906 0.000 2.343 220 E HA 0.564 4.910 4.350 -0.006 0.000 0.278 220 E C -1.898 174.536 176.600 -0.276 0.000 0.910 220 E CA -0.644 55.397 56.400 -0.598 0.000 0.757 220 E CB 1.908 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 4.678 4.120 -0.006 0.000 0.293 221 V C -0.279 175.990 176.094 0.292 0.000 1.021 221 V CA -0.611 61.834 62.300 0.242 0.000 0.848 221 V CB 1.266 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 5.077 4.320 -0.006 0.000 0.287 222 A C 0.455 178.115 177.584 0.127 0.000 1.181 222 A CA -0.192 51.920 52.037 0.126 0.000 0.831 222 A CB 0.314 19.375 19.000 0.102 0.000 1.102 222 A HN 0.895 nan 8.150 nan 0.000 0.513 223 T N 0.443 115.055 114.554 0.095 0.000 2.887 223 T HA 0.616 4.963 4.350 -0.006 0.000 0.288 223 T C -0.055 174.671 174.700 0.044 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 1.445 121.955 120.500 0.017 0.000 2.590 224 R HA 0.373 4.709 4.340 -0.006 0.000 0.274 224 R C 0.289 176.536 176.300 -0.087 0.000 1.061 224 R CA -0.743 55.342 56.100 -0.024 0.000 1.081 224 R CB 0.077 30.299 30.300 -0.130 0.000 0.984 224 R HN 0.690 nan 8.270 nan 0.000 0.448 225 F N 2.267 122.221 119.950 0.006 0.000 2.587 225 F HA 0.278 4.801 4.527 -0.006 0.000 0.319 225 F C -0.006 175.812 175.800 0.030 0.000 1.253 225 F CA -0.566 57.441 58.000 0.011 0.000 1.345 225 F CB 0.203 39.199 39.000 -0.007 0.000 1.172 225 F HN 0.534 nan 8.300 nan 0.000 0.588 226 N N -1.831 116.952 118.700 0.138 0.000 3.355 226 N HA 0.141 4.877 4.740 -0.006 0.000 0.238 226 N C -1.590 174.058 175.510 0.229 0.000 1.466 226 N CA 0.002 53.086 53.050 0.057 0.000 0.882 226 N CB 1.226 39.695 38.487 -0.030 0.000 1.406 226 N HN 1.032 nan 8.380 nan 0.000 0.500 227 T N -0.328 114.330 114.554 0.172 0.000 2.905 227 T HA 0.020 4.367 4.350 -0.006 0.000 0.299 227 T C 1.950 176.772 174.700 0.204 0.000 1.024 227 T CA 0.371 62.583 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 3.007 122.763 119.600 0.260 0.000 2.270 228 M HA -0.258 4.219 4.480 -0.006 0.000 0.254 228 M C 2.059 178.455 176.300 0.160 0.000 1.072 228 M CA 2.853 58.256 55.300 0.172 0.000 1.077 228 M CB -1.051 31.641 32.600 0.153 0.000 1.288 228 M HN 0.884 nan 8.290 nan 0.000 0.424 229 T N -0.288 114.368 114.554 0.169 0.000 2.737 229 T HA -0.168 4.178 4.350 -0.006 0.000 0.265 229 T C 1.667 176.483 174.700 0.193 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 0.790 121.279 120.400 0.147 0.000 2.147 230 K HA -0.114 4.202 4.320 -0.006 0.000 0.205 230 K C 2.253 178.918 176.600 0.109 0.000 1.049 230 K CA 1.125 57.483 56.287 0.118 0.000 0.936 230 K CB 0.001 32.552 32.500 0.086 0.000 0.722 230 K HN -0.035 nan 8.250 nan 0.000 0.446 231 K N 0.527 121.009 120.400 0.137 0.000 2.025 231 K HA 0.006 4.322 4.320 -0.006 0.000 0.207 231 K C 1.720 178.397 176.600 0.129 0.000 1.049 231 K CA 1.571 57.952 56.287 0.156 0.000 0.933 231 K CB -0.550 32.080 32.500 0.217 0.000 0.714 231 K HN 0.196 nan 8.250 nan 0.000 0.438 232 A N 0.829 123.686 122.820 0.061 0.000 2.024 232 A HA -0.176 4.141 4.320 -0.006 0.000 0.220 232 A C 1.672 178.989 177.584 -0.445 0.000 1.164 232 A CA 2.031 53.775 52.037 -0.489 0.000 0.643 232 A CB -0.625 17.730 19.000 -1.074 0.000 0.806 232 A HN 0.378 nan 8.150 nan 0.000 0.451 233 D N -0.057 120.294 120.400 -0.081 0.000 2.078 233 D HA -0.126 4.510 4.640 -0.006 0.000 0.193 233 D C 1.946 178.249 176.300 0.005 0.000 0.990 233 D CA 1.475 55.509 54.000 0.056 0.000 0.827 233 D CB -0.489 40.386 40.800 0.125 0.000 0.975 233 D HN 0.607 nan 8.370 nan 0.000 0.451 234 E N 0.175 120.389 120.200 0.023 0.000 2.171 234 E HA -0.175 4.171 4.350 -0.006 0.000 0.197 234 E C 2.087 178.711 176.600 0.040 0.000 0.997 234 E CA 0.416 56.843 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 1.458 121.999 120.570 -0.047 0.000 2.179 235 I HA -0.254 3.912 4.170 -0.006 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 0.257 119.995 119.800 -0.103 0.000 2.096 236 Q HA -0.155 4.182 4.340 -0.006 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 -0.381 28.336 28.738 -0.035 0.000 0.901 236 Q HN 0.523 nan 8.270 nan 0.000 0.422 237 I N -0.227 120.382 120.570 0.066 0.000 2.179 237 I HA -0.305 3.861 4.170 -0.006 0.000 0.242 237 I C 2.322 178.549 176.117 0.183 0.000 1.088 237 I CA 1.188 62.562 61.300 0.124 0.000 1.357 237 I CB -0.444 37.610 38.000 0.091 0.000 1.051 237 I HN 0.122 nan 8.210 nan 0.000 0.409 238 Y N 2.209 122.517 120.300 0.014 0.000 2.014 238 Y HA -0.393 4.153 4.550 -0.006 0.000 0.272 238 Y C 2.566 178.453 175.900 -0.022 0.000 1.164 238 Y CA 2.031 60.129 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 -0.024 nan 8.280 nan 0.000 0.489 239 K N -1.221 119.254 120.400 0.124 0.000 2.103 239 K HA -0.268 4.048 4.320 -0.006 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 -0.067 0.000 0.930 239 K CB -0.625 31.676 32.500 -0.332 0.000 0.716 239 K HN 0.434 nan 8.250 nan 0.000 0.444 240 Y N 1.620 121.940 120.300 0.034 0.000 2.089 240 Y HA -0.259 4.288 4.550 -0.006 0.000 0.282 240 Y C 2.092 178.010 175.900 0.031 0.000 1.139 240 Y CA 1.177 59.312 58.100 0.058 0.000 1.123 240 Y CB -0.577 37.909 38.460 0.043 0.000 0.980 240 Y HN -0.255 nan 8.280 nan 0.000 0.493 241 V N -0.611 119.347 119.914 0.074 0.000 2.278 241 V HA -0.375 3.742 4.120 -0.006 0.000 0.251 241 V C 2.414 178.401 176.094 -0.177 0.000 1.062 241 V CA 1.891 64.217 62.300 0.044 0.000 1.038 241 V CB -1.167 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 -0.558 119.171 119.914 -0.308 0.000 2.220 242 V HA -0.344 3.773 4.120 -0.006 0.000 0.246 242 V C 2.239 178.091 176.094 -0.402 0.000 1.049 242 V CA 2.615 64.610 62.300 -0.509 0.000 1.003 242 V CB -0.922 30.435 31.823 -0.778 0.000 0.634 242 V HN 0.625 nan 8.190 nan 0.000 0.444 243 H N -0.122 118.790 119.070 -0.263 0.000 2.357 243 H HA -0.221 4.332 4.556 -0.006 0.000 0.296 243 H C 2.305 177.438 175.328 -0.325 0.000 1.108 243 H CA 2.259 58.169 56.048 -0.230 0.000 1.273 243 H CB -0.017 29.676 29.762 -0.116 0.000 1.367 243 H HN 0.474 nan 8.280 nan 0.000 0.498 244 N N -0.695 117.740 118.700 -0.442 0.000 2.207 244 N HA -0.087 4.649 4.740 -0.006 0.000 0.182 244 N C 1.850 177.028 175.510 -0.554 0.000 1.020 244 N CA 0.754 53.330 53.050 -0.789 0.000 0.858 244 N CB 0.069 37.416 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 3.885 4.120 -0.006 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 -0.097 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 -0.197 0.000 1.865 246 A HA -0.349 3.967 4.320 -0.006 0.000 0.217 246 A C 2.086 179.673 177.584 0.006 0.000 1.191 246 A CA 2.572 54.529 52.037 -0.134 0.000 0.623 246 A CB -0.974 17.933 19.000 -0.154 0.000 0.826 246 A HN 0.766 nan 8.150 nan 0.000 0.444 247 H N -0.521 118.497 119.070 -0.088 0.000 2.289 247 H HA -0.081 4.471 4.556 -0.006 0.000 0.296 247 H C 2.209 177.543 175.328 0.010 0.000 1.091 247 H CA 2.127 58.143 56.048 -0.054 0.000 1.274 247 H CB -0.113 29.572 29.762 -0.129 0.000 1.364 247 H HN 0.354 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 4.222 4.340 -0.006 0.000 0.224 248 R C 0.955 177.343 176.300 0.147 0.000 1.101 248 R CA 1.142 57.316 56.100 0.122 0.000 0.995 248 R CB -0.144 30.288 30.300 0.219 0.000 0.870 248 R HN 0.403 nan 8.270 nan 0.000 0.463 249 F N -0.413 119.483 119.950 -0.089 0.000 2.639 249 F HA 0.191 4.714 4.527 -0.006 0.000 0.300 249 F C 1.339 177.088 175.800 -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 1.305 110.106 108.800 0.002 0.000 2.179 250 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.257 250 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.257 250 G C 0.241 175.140 174.900 -0.002 0.000 1.010 250 G CA 0.059 45.124 45.100 -0.058 0.000 0.736 250 G HN 0.356 nan 8.290 nan 0.000 0.513 251 K N -0.930 119.484 120.400 0.024 0.000 2.280 251 K HA 0.740 5.056 4.320 -0.006 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 -0.086 114.514 114.554 0.076 0.000 2.949 252 T HA 0.567 4.914 4.350 -0.006 0.000 0.300 252 T C -1.430 173.306 174.700 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 3.472 126.312 122.820 0.034 0.000 2.303 253 A HA 0.812 5.128 4.320 -0.006 0.000 0.317 253 A C 0.243 177.833 177.584 0.010 0.000 1.149 253 A CA -0.662 51.306 52.037 -0.114 0.000 0.822 253 A CB 1.398 20.169 19.000 -0.383 0.000 1.131 253 A HN 0.847 nan 8.150 nan 0.000 0.493 254 T N 0.625 115.114 114.554 -0.109 0.000 2.921 254 T HA 0.551 4.897 4.350 -0.006 0.000 0.297 254 T C -0.814 173.874 174.700 -0.021 0.000 1.013 254 T CA -0.290 61.861 62.100 0.086 0.000 0.990 254 T CB 0.253 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 3.974 124.027 119.950 0.170 0.000 2.660 255 F HA 0.340 4.864 4.527 -0.006 0.000 0.302 255 F C 1.321 177.226 175.800 0.175 0.000 1.103 255 F CA -0.668 57.428 58.000 0.161 0.000 1.340 255 F CB 0.057 39.109 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 4.681 4.480 -0.006 0.000 0.348 256 M C -1.676 174.766 176.300 0.237 0.000 1.239 256 M CA -1.378 54.058 55.300 0.228 0.000 1.114 256 M CB 0.526 33.219 32.600 0.156 0.000 1.641 256 M HN -0.223 nan 8.290 nan 0.000 0.453 257 P HA -0.151 nan 4.420 nan 0.000 0.215 257 P C 0.053 177.458 177.300 0.174 0.000 1.153 257 P CA 1.758 64.962 63.100 0.173 0.000 0.853 257 P CB 0.076 31.841 31.700 0.108 0.000 0.788 258 K N -0.380 120.096 120.400 0.126 0.000 2.827 258 K HA 0.255 4.571 4.320 -0.006 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 -0.120 nan 4.420 nan 0.000 0.213 259 P C 0.014 177.243 177.300 -0.117 0.000 1.170 259 P CA 1.035 64.085 63.100 -0.083 0.000 0.889 259 P CB 0.355 31.962 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 4.745 4.480 -0.006 0.000 0.343 260 M C 1.241 177.536 176.300 -0.009 0.000 1.165 260 M CA -0.879 54.375 55.300 -0.076 0.000 1.046 260 M CB 1.718 34.278 32.600 -0.067 0.000 1.648 260 M HN -0.166 nan 8.290 nan 0.000 0.452 261 F N 1.889 121.797 119.950 -0.069 0.000 2.146 261 F HA 0.057 4.580 4.527 -0.006 0.000 0.298 261 F C 1.655 177.400 175.800 -0.093 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 0.931 109.433 108.800 -0.496 0.000 3.824 262 G HA2 -0.397 3.559 3.960 -0.006 0.000 0.280 262 G HA3 -0.397 3.559 3.960 -0.006 0.000 0.280 262 G C -0.269 174.359 174.900 -0.454 0.000 0.963 262 G CA 1.971 46.794 45.100 -0.461 0.000 0.865 262 G HN 0.604 nan 8.290 nan 0.000 1.379 263 D N -2.746 117.565 120.400 -0.150 0.000 2.946 263 D HA 0.342 4.979 4.640 -0.006 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 -0.243 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 0.265 119.251 118.700 0.477 0.000 1.874 264 N HA -0.085 4.651 4.740 -0.006 0.000 0.333 264 N C 0.081 175.728 175.510 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 38.300 38.487 0.221 0.000 1.109 264 N HN 0.537 nan 8.380 nan 0.000 0.525 265 G N 2.151 111.070 108.800 0.198 0.000 2.508 265 G HA2 0.425 4.382 3.960 -0.006 0.000 0.278 265 G HA3 0.425 4.382 3.960 -0.006 0.000 0.278 265 G C -0.680 174.319 174.900 0.165 0.000 1.389 265 G CA -0.095 45.122 45.100 0.194 0.000 1.050 265 G HN 0.795 nan 8.290 nan 0.000 0.522 266 S N -1.296 114.524 115.700 0.201 0.000 2.442 266 S HA 0.741 5.207 4.470 -0.006 0.000 0.297 266 S C -0.015 174.662 174.600 0.129 0.000 1.131 266 S CA -0.126 58.141 58.200 0.113 0.000 1.092 266 S CB 1.499 64.800 63.200 0.168 0.000 0.998 266 S HN 1.213 nan 8.310 nan 0.000 0.478 267 G N 1.187 110.029 108.800 0.069 0.000 2.672 267 G HA2 0.622 4.579 3.960 -0.006 0.000 0.292 267 G HA3 0.622 4.579 3.960 -0.006 0.000 0.292 267 G C -1.407 173.480 174.900 -0.021 0.000 1.375 267 G CA -0.923 44.226 45.100 0.081 0.000 0.890 267 G HN 0.753 nan 8.290 nan 0.000 0.476 268 M N 2.282 121.908 119.600 0.043 0.000 2.182 268 M HA 0.337 4.814 4.480 -0.006 0.000 0.285 268 M C -0.597 175.754 176.300 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 1.419 120.511 119.070 0.036 0.000 2.871 269 H HA 0.114 4.666 4.556 -0.006 0.000 0.355 269 H C -0.502 174.847 175.328 0.034 0.000 1.092 269 H CA -0.438 55.634 56.048 0.039 0.000 1.420 269 H CB 0.759 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 3.866 123.268 119.300 0.171 0.000 2.321 270 C HA 0.175 4.631 4.460 -0.006 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 -0.753 27.016 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 5.063 4.556 -0.006 0.000 0.322 271 H C -0.136 174.955 175.328 -0.394 0.000 1.082 271 H CA 0.034 55.967 56.048 -0.192 0.000 1.383 271 H CB 0.986 30.672 29.762 -0.126 0.000 1.450 271 H HN 0.526 nan 8.280 nan 0.000 0.505 272 M N 1.476 120.841 119.600 -0.393 0.000 2.618 272 M HA 0.314 4.790 4.480 -0.006 0.000 0.281 272 M C -1.069 174.759 176.300 -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 0.943 115.992 115.700 -1.084 0.000 2.586 273 S HA 0.677 5.143 4.470 -0.006 0.000 0.277 273 S C -1.865 171.973 174.600 -1.270 0.000 1.131 273 S CA -1.087 56.094 58.200 -1.697 0.000 0.848 273 S CB 0.925 63.545 63.200 -0.966 0.000 1.091 273 S HN 0.679 nan 8.310 nan 0.000 0.453 274 L N 1.507 121.922 121.223 -1.345 0.000 2.330 274 L HA 0.960 5.296 4.340 -0.006 0.000 0.271 274 L C 0.258 177.013 176.870 -0.191 0.000 1.013 274 L CA -0.698 53.887 54.840 -0.424 0.000 0.816 274 L CB 1.877 43.915 42.059 -0.034 0.000 1.287 274 L HN 1.107 nan 8.230 nan 0.000 0.435 275 A N 2.296 125.071 122.820 -0.076 0.000 2.527 275 A HA 0.824 5.140 4.320 -0.006 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 1.487 121.902 120.400 0.026 0.000 2.651 276 K HA 0.290 4.607 4.320 -0.006 0.000 0.259 276 K C -1.056 175.560 176.600 0.027 0.000 1.017 276 K CA -0.514 55.793 56.287 0.034 0.000 0.897 276 K CB 0.539 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 4.532 4.740 -0.006 0.000 0.261 277 N C 0.504 176.025 175.510 0.020 0.000 1.053 277 N CA 1.411 54.474 53.050 0.022 0.000 0.732 277 N CB -1.168 37.332 38.487 0.020 0.000 0.887 277 N HN 1.139 nan 8.380 nan 0.000 0.546 278 G N -1.250 107.562 108.800 0.020 0.000 2.200 278 G HA2 -0.373 3.584 3.960 -0.006 0.000 0.268 278 G HA3 -0.373 3.584 3.960 -0.006 0.000 0.268 278 G C 0.254 175.160 174.900 0.010 0.000 0.986 278 G CA 1.294 46.405 45.100 0.018 0.000 0.677 278 G HN 0.630 nan 8.290 nan 0.000 0.532 279 T N 0.283 114.843 114.554 0.009 0.000 2.824 279 T HA 0.477 4.824 4.350 -0.006 0.000 0.280 279 T C -0.039 174.662 174.700 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 70.494 68.868 0.014 0.000 0.955 279 T HN 0.208 nan 8.240 nan 0.000 0.452 280 N N 2.748 121.443 118.700 -0.007 0.000 2.482 280 N HA 0.089 4.826 4.740 -0.006 0.000 0.242 280 N C 0.619 176.157 175.510 0.047 0.000 1.100 280 N CA -0.614 52.426 53.050 -0.015 0.000 0.946 280 N CB 0.210 38.668 38.487 -0.048 0.000 1.227 280 N HN 0.346 nan 8.380 nan 0.000 0.508 281 L N 2.970 124.247 121.223 0.090 0.000 2.551 281 L HA -0.037 4.300 4.340 -0.006 0.000 0.230 281 L C 1.151 178.178 176.870 0.262 0.000 1.163 281 L CA 0.940 55.877 54.840 0.163 0.000 0.826 281 L CB -0.677 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 -1.530 118.360 119.950 -0.100 0.000 2.765 282 F HA 0.177 4.701 4.527 -0.006 0.000 0.302 282 F C 1.512 177.255 175.800 -0.095 0.000 1.111 282 F CA -0.659 57.269 58.000 -0.121 0.000 1.359 282 F CB -0.487 38.404 39.000 -0.182 0.000 1.097 282 F HN 0.025 nan 8.300 nan 0.000 0.577 283 S N -0.781 114.964 115.700 0.075 0.000 2.578 283 S HA 0.841 5.308 4.470 -0.006 0.000 0.283 283 S C 0.110 174.706 174.600 -0.007 0.000 1.195 283 S CA 0.104 58.314 58.200 0.017 0.000 1.050 283 S CB 2.088 65.292 63.200 0.007 0.000 1.012 283 S HN 0.265 nan 8.310 nan 0.000 0.511 284 G N 1.372 110.159 108.800 -0.020 0.000 2.588 284 G HA2 0.455 4.411 3.960 -0.006 0.000 0.281 284 G HA3 0.455 4.411 3.960 -0.006 0.000 0.281 284 G C -1.414 173.473 174.900 -0.023 0.000 1.223 284 G CA -0.167 44.918 45.100 -0.025 0.000 0.871 284 G HN 0.691 nan 8.290 nan 0.000 0.492 285 D N -0.485 119.902 120.400 -0.021 0.000 2.469 285 D HA 0.228 4.864 4.640 -0.006 0.000 0.215 285 D C 0.796 177.091 176.300 -0.009 0.000 1.154 285 D CA -0.079 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 0.188 nan 8.370 nan 0.000 0.506 286 K N 0.143 120.542 120.400 -0.003 0.000 2.761 286 K HA 0.148 4.465 4.320 -0.006 0.000 0.286 286 K C -0.018 176.625 176.600 0.071 0.000 1.019 286 K CA -0.861 55.446 56.287 0.033 0.000 1.070 286 K CB -0.290 32.222 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 -0.137 4.410 4.550 -0.006 0.000 0.347 287 Y C 0.905 176.803 175.900 -0.004 0.000 1.276 287 Y CA 1.426 59.530 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 0.753 nan 8.280 nan 0.000 0.582 288 A N 3.734 126.289 122.820 -0.440 0.000 2.790 288 A HA -0.179 4.137 4.320 -0.006 0.000 0.277 288 A C 1.698 179.215 177.584 -0.111 0.000 1.435 288 A CA 1.545 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 -0.179 3.777 3.960 -0.006 0.000 0.248 289 G HA3 -0.179 3.777 3.960 -0.006 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 1.492 122.710 121.223 -0.009 0.000 2.436 290 L HA 0.556 4.892 4.340 -0.006 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 1.221 43.268 42.059 -0.020 0.000 1.109 290 L HN 0.457 nan 8.230 nan 0.000 0.462 291 S N 0.030 115.658 115.700 -0.120 0.000 2.707 291 S HA 0.132 4.598 4.470 -0.006 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 0.213 120.303 120.200 -0.183 0.000 2.051 292 E HA -0.250 4.096 4.350 -0.006 0.000 0.192 292 E C 2.050 178.420 176.600 -0.384 0.000 0.991 292 E CA 1.419 57.650 56.400 -0.281 0.000 0.799 292 E CB -0.319 29.291 29.700 -0.151 0.000 0.748 292 E HN 0.766 nan 8.360 nan 0.000 0.449 293 Q N 0.438 120.111 119.800 -0.211 0.000 2.047 293 Q HA -0.291 4.046 4.340 -0.006 0.000 0.211 293 Q C 1.999 177.756 176.000 -0.405 0.000 1.005 293 Q CA 2.726 58.431 55.803 -0.162 0.000 0.866 293 Q CB -0.549 28.114 28.738 -0.124 0.000 0.938 293 Q HN 0.398 nan 8.270 nan 0.000 0.414 294 A N -0.290 122.055 122.820 -0.792 0.000 1.892 294 A HA -0.222 4.094 4.320 -0.006 0.000 0.218 294 A C 2.066 179.317 177.584 -0.554 0.000 1.188 294 A CA 1.891 53.254 52.037 -1.123 0.000 0.631 294 A CB -0.926 17.470 19.000 -1.007 0.000 0.822 294 A HN 0.453 nan 8.150 nan 0.000 0.447 295 L N -2.118 118.796 121.223 -0.516 0.000 2.191 295 L HA -0.173 4.163 4.340 -0.006 0.000 0.212 295 L C 2.419 179.019 176.870 -0.449 0.000 1.103 295 L CA 1.115 55.620 54.840 -0.559 0.000 0.769 295 L CB -0.584 41.093 42.059 -0.636 0.000 0.908 295 L HN 0.430 nan 8.230 nan 0.000 0.438 296 Y N -1.988 118.164 120.300 -0.247 0.000 2.263 296 Y HA -0.229 4.317 4.550 -0.006 0.000 0.292 296 Y C 2.485 178.322 175.900 -0.105 0.000 1.130 296 Y CA 0.618 58.621 58.100 -0.162 0.000 1.179 296 Y CB -0.910 37.497 38.460 -0.089 0.000 0.998 296 Y HN 0.076 nan 8.280 nan 0.000 0.532 297 Y N 0.326 120.588 120.300 -0.063 0.000 2.097 297 Y HA -0.287 4.259 4.550 -0.006 0.000 0.282 297 Y C 2.360 178.221 175.900 -0.064 0.000 1.152 297 Y CA 1.805 59.890 58.100 -0.025 0.000 1.136 297 Y CB -0.549 37.890 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 3.815 4.170 -0.006 0.000 0.246 298 I C 2.600 178.625 176.117 -0.152 0.000 1.093 298 I CA 1.586 62.826 61.300 -0.100 0.000 1.355 298 I CB -1.262 36.515 38.000 -0.372 0.000 1.046 298 I HN 0.409 nan 8.210 nan 0.000 0.413 299 G N 0.624 109.316 108.800 -0.180 0.000 2.418 299 G HA2 -0.177 3.779 3.960 -0.006 0.000 0.217 299 G HA3 -0.177 3.779 3.960 -0.006 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 0.532 109.235 108.800 -0.161 0.000 2.433 300 G HA2 -0.153 3.804 3.960 -0.006 0.000 0.216 300 G HA3 -0.153 3.804 3.960 -0.006 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 1.557 121.391 119.914 -0.134 0.000 2.282 301 V HA -0.226 3.890 4.120 -0.006 0.000 0.249 301 V C 2.813 178.898 176.094 -0.016 0.000 1.057 301 V CA 1.781 64.076 62.300 -0.009 0.000 1.032 301 V CB -0.471 31.409 31.823 0.095 0.000 0.645 301 V HN 0.408 nan 8.190 nan 0.000 0.447 302 I N -0.304 120.229 120.570 -0.062 0.000 2.286 302 I HA -0.258 3.908 4.170 -0.006 0.000 0.248 302 I C 2.568 178.590 176.117 -0.158 0.000 1.115 302 I CA 1.800 63.056 61.300 -0.073 0.000 1.392 302 I CB -0.489 37.472 38.000 -0.066 0.000 1.065 302 I HN 0.339 nan 8.210 nan 0.000 0.418 303 K N 0.539 120.763 120.400 -0.293 0.000 2.025 303 K HA -0.167 4.150 4.320 -0.006 0.000 0.207 303 K C 1.840 178.172 176.600 -0.447 0.000 1.049 303 K CA 1.304 57.333 56.287 -0.430 0.000 0.933 303 K CB 0.013 32.110 32.500 -0.672 0.000 0.714 303 K HN 0.371 nan 8.250 nan 0.000 0.438 304 H N -0.139 118.764 119.070 -0.278 0.000 2.526 304 H HA 0.209 4.762 4.556 -0.006 0.000 0.274 304 H C 1.602 176.861 175.328 -0.115 0.000 0.999 304 H CA 0.496 56.344 56.048 -0.332 0.000 1.157 304 H CB 0.176 29.416 29.762 -0.871 0.000 1.407 304 H HN 0.318 nan 8.280 nan 0.000 0.568 305 A N 2.143 124.956 122.820 -0.013 0.000 1.873 305 A HA -0.324 3.992 4.320 -0.006 0.000 0.219 305 A C 2.323 179.890 177.584 -0.029 0.000 1.269 305 A CA 2.275 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 -0.693 119.691 120.400 -0.027 0.000 2.113 306 K HA -0.155 4.161 4.320 -0.006 0.000 0.208 306 K C 2.268 178.921 176.600 0.089 0.000 1.047 306 K CA 1.297 57.596 56.287 0.020 0.000 0.928 306 K CB -0.372 32.136 32.500 0.014 0.000 0.716 306 K HN 0.536 nan 8.250 nan 0.000 0.446 307 A N 1.462 124.355 122.820 0.121 0.000 1.872 307 A HA -0.088 4.228 4.320 -0.006 0.000 0.214 307 A C 2.107 179.795 177.584 0.173 0.000 1.187 307 A CA 1.019 53.150 52.037 0.155 0.000 0.614 307 A CB -0.490 18.657 19.000 0.245 0.000 0.826 307 A HN 0.168 nan 8.150 nan 0.000 0.442 308 I N 0.250 120.963 120.570 0.238 0.000 2.264 308 I HA -0.323 3.844 4.170 -0.006 0.000 0.248 308 I C 2.181 178.479 176.117 0.302 0.000 1.111 308 I CA 1.586 63.058 61.300 0.286 0.000 1.382 308 I CB -0.824 37.416 38.000 0.399 0.000 1.060 308 I HN 0.445 nan 8.210 nan 0.000 0.418 309 N N 1.167 120.031 118.700 0.274 0.000 2.037 309 N HA -0.246 4.490 4.740 -0.006 0.000 0.196 309 N C 2.015 177.703 175.510 0.296 0.000 1.034 309 N CA 1.483 54.714 53.050 0.301 0.000 0.861 309 N CB -0.270 38.362 38.487 0.241 0.000 1.039 309 N HN 0.379 nan 8.380 nan 0.000 0.427 310 A N 0.838 123.806 122.820 0.248 0.000 2.042 310 A HA -0.163 4.153 4.320 -0.006 0.000 0.222 310 A C 2.005 179.745 177.584 0.261 0.000 1.167 310 A CA 1.287 53.482 52.037 0.263 0.000 0.649 310 A CB -0.496 18.619 19.000 0.193 0.000 0.809 310 A HN 0.249 nan 8.150 nan 0.000 0.457 311 L N -2.415 118.900 121.223 0.153 0.000 2.286 311 L HA 0.108 4.444 4.340 -0.006 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 0.112 0.000 0.811 311 L CB -0.433 41.627 42.059 0.002 0.000 0.989 311 L HN 0.369 nan 8.230 nan 0.000 0.467 312 A N -0.672 122.285 122.820 0.229 0.000 2.275 312 A HA 0.125 4.441 4.320 -0.006 0.000 0.212 312 A C 0.551 178.260 177.584 0.210 0.000 1.201 312 A CA 0.168 52.340 52.037 0.225 0.000 0.843 312 A CB -0.145 19.008 19.000 0.255 0.000 0.873 312 A HN 0.454 nan 8.150 nan 0.000 0.492 313 N N -0.205 118.616 118.700 0.201 0.000 2.679 313 N HA 0.111 4.848 4.740 -0.006 0.000 0.240 313 N C -2.822 172.775 175.510 0.145 0.000 1.537 313 N CA -0.525 52.573 53.050 0.081 0.000 0.793 313 N CB 1.109 39.578 38.487 -0.030 0.000 1.391 313 N HN 0.048 nan 8.380 nan 0.000 0.524 314 P HA -0.023 nan 4.420 nan 0.000 0.242 314 P C 0.383 177.790 177.300 0.177 0.000 1.197 314 P CA 1.001 64.240 63.100 0.232 0.000 0.765 314 P CB 0.037 31.877 31.700 0.234 0.000 0.936 315 T N -4.972 109.674 114.554 0.153 0.000 2.887 315 T HA 0.343 4.689 4.350 -0.006 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 1.336 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 4.145 4.350 -0.006 0.000 0.269 316 T C 1.715 176.572 174.700 0.262 0.000 1.042 316 T CA 1.507 63.777 62.100 0.284 0.000 1.140 316 T CB -0.736 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 0.875 119.662 118.700 0.144 0.000 2.223 317 N HA -0.131 4.606 4.740 -0.006 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 -0.155 115.534 115.700 -0.019 0.000 2.387 318 S HA -0.152 4.314 4.470 -0.006 0.000 0.230 318 S C 1.299 175.699 174.600 -0.333 0.000 1.035 318 S CA 1.162 59.234 58.200 -0.213 0.000 1.014 318 S CB -0.360 62.598 63.200 -0.404 0.000 0.836 318 S HN 0.493 nan 8.310 nan 0.000 0.466 319 Y N 0.610 120.972 120.300 0.103 0.000 2.546 319 Y HA 0.140 4.686 4.550 -0.006 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 0.130 120.623 120.400 0.156 0.000 2.365 320 K HA -0.018 4.299 4.320 -0.006 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 0.123 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 0.377 120.914 120.500 0.061 0.000 2.066 321 R HA 0.091 4.427 4.340 -0.006 0.000 0.224 321 R C 0.151 176.511 176.300 0.100 0.000 1.122 321 R CA 0.519 56.652 56.100 0.055 0.000 0.974 321 R CB -0.050 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 3.935 125.227 121.223 0.114 0.000 2.449 322 L HA 0.126 4.463 4.340 -0.006 0.000 0.266 322 L C -0.685 176.284 176.870 0.164 0.000 1.321 322 L CA -0.381 54.553 54.840 0.156 0.000 1.194 322 L CB -0.066 42.090 42.059 0.162 0.000 1.384 322 L HN 0.145 nan 8.230 nan 0.000 0.438 323 V N -0.035 119.978 119.914 0.165 0.000 3.147 323 V HA 0.650 4.767 4.120 -0.006 0.000 0.306 323 V C -2.763 173.377 176.094 0.077 0.000 1.209 323 V CA -2.532 59.861 62.300 0.153 0.000 1.023 323 V CB 1.886 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 -0.813 0.000 1.215 324 P CA 1.733 64.413 63.100 -0.700 0.000 0.780 324 P CB 0.977 32.456 31.700 -0.368 0.000 0.898 325 G N 0.662 108.566 108.800 -1.492 0.000 2.195 325 G HA2 -0.274 3.683 3.960 -0.006 0.000 0.246 325 G HA3 -0.274 3.683 3.960 -0.006 0.000 0.246 325 G C 0.070 174.514 174.900 -0.760 0.000 0.984 325 G CA -0.178 44.378 45.100 -0.908 0.000 0.633 325 G HN 0.521 nan 8.290 nan 0.000 0.525 326 Y N 0.762 120.972 120.300 -0.150 0.000 2.699 326 Y HA 0.463 5.009 4.550 -0.006 0.000 0.282 326 Y C 1.052 177.010 175.900 0.098 0.000 1.058 326 Y CA -0.193 57.908 58.100 0.001 0.000 1.194 326 Y CB -0.012 38.447 38.460 -0.001 0.000 1.193 326 Y HN 0.396 nan 8.280 nan 0.000 0.562 327 E N -0.767 119.590 120.200 0.261 0.000 2.883 327 E HA -0.245 4.101 4.350 -0.006 0.000 0.271 327 E C 0.072 176.852 176.600 0.299 0.000 1.049 327 E CA 0.606 57.180 56.400 0.290 0.000 0.817 327 E CB -1.386 28.448 29.700 0.223 0.000 1.407 327 E HN 0.426 nan 8.360 nan 0.000 0.434 328 A N 1.101 124.114 122.820 0.320 0.000 2.277 328 A HA 0.560 4.877 4.320 -0.006 0.000 0.318 328 A C -2.482 175.296 177.584 0.324 0.000 1.339 328 A CA -1.406 50.803 52.037 0.287 0.000 0.875 328 A CB 0.752 19.902 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 0.823 178.265 177.300 0.237 0.000 1.259 329 P CA -0.337 62.922 63.100 0.265 0.000 0.794 329 P CB 1.482 33.281 31.700 0.165 0.000 0.940 330 V N -0.656 119.387 119.914 0.215 0.000 3.570 330 V HA 0.221 4.338 4.120 -0.006 0.000 0.257 330 V C 0.720 176.869 176.094 0.092 0.000 1.272 330 V CA 0.420 62.810 62.300 0.149 0.000 1.079 330 V CB -0.583 31.332 31.823 0.155 0.000 0.829 330 V HN 0.250 nan 8.190 nan 0.000 0.454 331 M N 2.241 121.900 119.600 0.098 0.000 2.227 331 M HA 0.299 4.776 4.480 -0.006 0.000 0.349 331 M C -0.349 175.982 176.300 0.052 0.000 1.443 331 M CA -0.478 54.856 55.300 0.057 0.000 1.110 331 M CB 0.546 33.170 32.600 0.039 0.000 1.773 331 M HN 0.157 nan 8.290 nan 0.000 0.463 332 L N 4.147 125.386 121.223 0.027 0.000 2.391 332 L HA 0.389 4.725 4.340 -0.006 0.000 0.249 332 L C 0.315 177.218 176.870 0.055 0.000 1.308 332 L CA -0.005 54.852 54.840 0.029 0.000 1.209 332 L CB -1.645 40.403 42.059 -0.020 0.000 1.401 332 L HN 0.812 nan 8.230 nan 0.000 0.416 333 A N 2.134 125.003 122.820 0.082 0.000 2.564 333 A HA 0.832 5.148 4.320 -0.006 0.000 0.288 333 A C -1.552 176.133 177.584 0.168 0.000 1.164 333 A CA -0.534 51.567 52.037 0.107 0.000 0.712 333 A CB 1.527 20.536 19.000 0.015 0.000 1.303 333 A HN 0.333 nan 8.150 nan 0.000 0.418 334 Y N -1.072 119.178 120.300 -0.084 0.000 2.536 334 Y HA 0.898 5.444 4.550 -0.006 0.000 0.347 334 Y C -0.267 175.553 175.900 -0.134 0.000 1.000 334 Y CA -1.266 56.777 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 5.088 4.470 -0.006 0.000 0.275 335 S C -0.518 174.148 174.600 0.109 0.000 1.112 335 S CA -0.123 58.020 58.200 -0.095 0.000 0.837 335 S CB 0.774 63.909 63.200 -0.109 0.000 1.082 335 S HN 1.525 nan 8.310 nan 0.000 0.456 336 A N 2.131 125.082 122.820 0.219 0.000 2.115 336 A HA 0.282 4.598 4.320 -0.006 0.000 0.211 336 A C 1.646 179.251 177.584 0.035 0.000 1.169 336 A CA 1.106 53.211 52.037 0.113 0.000 0.787 336 A CB -0.308 18.722 19.000 0.050 0.000 0.858 336 A HN 0.834 nan 8.150 nan 0.000 0.474 337 R N 1.111 121.632 120.500 0.035 0.000 1.981 337 R HA 0.089 4.425 4.340 -0.006 0.000 0.207 337 R C 0.577 176.863 176.300 -0.023 0.000 1.375 337 R CA 0.950 57.048 56.100 -0.003 0.000 1.068 337 R CB -1.168 29.129 30.300 -0.005 0.000 0.890 337 R HN 0.256 nan 8.270 nan 0.000 0.481 338 N N 0.883 119.561 118.700 -0.037 0.000 2.365 338 N HA -0.062 4.674 4.740 -0.006 0.000 0.265 338 N C -0.477 174.989 175.510 -0.074 0.000 1.288 338 N CA 0.366 53.376 53.050 -0.067 0.000 0.869 338 N CB 0.479 38.917 38.487 -0.082 0.000 1.071 338 N HN 0.390 nan 8.380 nan 0.000 0.480 339 R N 1.776 122.218 120.500 -0.096 0.000 2.586 339 R HA 0.174 4.510 4.340 -0.006 0.000 0.306 339 R C 0.411 176.614 176.300 -0.162 0.000 1.079 339 R CA -0.071 55.973 56.100 -0.093 0.000 1.083 339 R CB 0.248 30.513 30.300 -0.057 0.000 1.306 339 R HN 0.496 nan 8.270 nan 0.000 0.567 340 S N 0.154 115.725 115.700 -0.215 0.000 2.524 340 S HA 0.147 4.614 4.470 -0.006 0.000 0.216 340 S C 0.852 175.388 174.600 -0.107 0.000 0.987 340 S CA -0.247 57.766 58.200 -0.312 0.000 0.909 340 S CB 0.692 63.691 63.200 -0.335 0.000 0.781 340 S HN 0.353 nan 8.310 nan 0.000 0.521 341 A N 2.111 124.893 122.820 -0.064 0.000 2.366 341 A HA 0.505 4.821 4.320 -0.006 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 0.331 19.321 19.000 -0.016 0.000 1.064 341 A HN 0.323 nan 8.150 nan 0.000 0.499 342 S N 1.953 117.715 115.700 0.103 0.000 2.453 342 S HA 0.011 4.477 4.470 -0.006 0.000 0.231 342 S C 0.372 175.068 174.600 0.160 0.000 1.005 342 S CA 0.735 59.041 58.200 0.178 0.000 0.949 342 S CB -0.510 62.868 63.200 0.297 0.000 0.774 342 S HN 0.514 nan 8.310 nan 0.000 0.510 343 I N 1.536 122.189 120.570 0.139 0.000 2.378 343 I HA 0.473 4.639 4.170 -0.006 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 5.824 126.345 120.500 0.034 0.000 2.670 344 R HA 0.641 4.977 4.340 -0.006 0.000 0.289 344 R C -1.254 175.052 176.300 0.010 0.000 0.965 344 R CA -0.878 55.234 56.100 0.020 0.000 0.899 344 R CB 1.747 32.037 30.300 -0.016 0.000 1.173 344 R HN 0.430 nan 8.270 nan 0.000 0.456 345 I N 5.582 126.184 120.570 0.053 0.000 2.330 345 I HA 0.272 4.438 4.170 -0.006 0.000 0.286 345 I C -2.053 174.061 176.117 -0.004 0.000 1.025 345 I CA -2.853 58.475 61.300 0.046 0.000 1.197 345 I CB 1.005 39.106 38.000 0.169 0.000 1.358 345 I HN 0.318 nan 8.210 nan 0.000 0.467 346 P HA 0.113 nan 4.420 nan 0.000 0.271 346 P C -0.272 177.001 177.300 -0.044 0.000 1.220 346 P CA -0.053 63.010 63.100 -0.062 0.000 0.768 346 P CB 1.232 32.864 31.700 -0.113 0.000 0.848 347 V N 4.921 124.814 119.914 -0.035 0.000 2.546 347 V HA 0.372 4.489 4.120 -0.006 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 1.432 33.225 31.823 -0.050 0.000 0.990 347 V HN 0.503 nan 8.190 nan 0.000 0.474 348 V N 3.849 123.740 119.914 -0.039 0.000 2.924 348 V HA 0.688 4.804 4.120 -0.006 0.000 0.300 348 V C 0.720 176.795 176.094 -0.031 0.000 1.227 348 V CA 0.168 62.449 62.300 -0.031 0.000 0.954 348 V CB 1.800 33.606 31.823 -0.028 0.000 1.055 348 V HN 1.007 nan 8.190 nan 0.000 0.429 349 A N 4.738 127.543 122.820 -0.025 0.000 1.941 349 A HA -0.129 4.187 4.320 -0.006 0.000 0.220 349 A C 1.566 179.136 177.584 -0.024 0.000 1.407 349 A CA 2.586 54.609 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 -0.394 115.294 115.700 -0.021 0.000 2.617 350 S HA 0.327 4.794 4.470 -0.006 0.000 0.255 350 S C -1.253 173.332 174.600 -0.026 0.000 1.318 350 S CA -0.253 57.935 58.200 -0.020 0.000 0.978 350 S CB 0.307 63.497 63.200 -0.016 0.000 0.961 350 S HN 0.463 nan 8.310 nan 0.000 0.582 351 P HA 0.160 nan 4.420 nan 0.000 0.238 351 P C 0.857 178.138 177.300 -0.031 0.000 1.183 351 P CA 0.319 63.405 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 4.268 4.320 -0.006 0.000 0.205 352 K C 1.730 178.285 176.600 -0.076 0.000 1.046 352 K CA 1.395 57.656 56.287 -0.042 0.000 0.933 352 K CB -0.730 31.755 32.500 -0.025 0.000 0.728 352 K HN 0.140 nan 8.250 nan 0.000 0.454 353 A N 0.768 123.544 122.820 -0.072 0.000 2.465 353 A HA 0.129 4.445 4.320 -0.006 0.000 0.255 353 A C 0.542 178.063 177.584 -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 1.579 122.032 120.500 -0.080 0.000 2.590 354 R HA 0.447 4.784 4.340 -0.006 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 0.169 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 2.614 123.076 120.500 -0.063 0.000 2.944 355 R HA 0.425 4.761 4.340 -0.006 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 0.386 30.522 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 0.646 4.812 4.170 -0.006 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 2.443 40.449 38.000 0.010 0.000 1.229 356 I HN 0.753 nan 8.210 nan 0.000 0.435 357 E N 3.759 123.841 120.200 -0.196 0.000 2.220 357 E HA 0.468 4.814 4.350 -0.006 0.000 0.256 357 E C -1.820 174.763 176.600 -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 31.715 29.700 -0.222 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 4.322 4.120 -0.006 0.000 0.267 358 V C 1.364 177.393 176.094 -0.109 0.000 1.040 358 V CA -0.261 62.006 62.300 -0.055 0.000 0.866 358 V CB 0.847 32.596 31.823 -0.123 0.000 1.019 358 V HN 0.719 nan 8.190 nan 0.000 0.468 359 R N 4.145 124.608 120.500 -0.061 0.000 2.193 359 R HA -0.054 4.282 4.340 -0.006 0.000 0.213 359 R C 1.812 178.157 176.300 0.075 0.000 1.055 359 R CA 1.319 57.368 56.100 -0.084 0.000 0.995 359 R CB -0.052 30.099 30.300 -0.248 0.000 0.893 359 R HN 0.765 nan 8.270 nan 0.000 0.459 360 F N -0.202 119.827 119.950 0.132 0.000 2.407 360 F HA 0.360 4.883 4.527 -0.006 0.000 0.299 360 F C -1.538 174.357 175.800 0.158 0.000 1.097 360 F CA -1.241 56.846 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 0.678 32.346 31.700 -0.052 0.000 0.820 362 D N 2.524 123.002 120.400 0.129 0.000 2.497 362 D HA 0.372 5.009 4.640 -0.006 0.000 0.243 362 D C -2.231 174.134 176.300 0.107 0.000 1.039 362 D CA -1.989 52.084 54.000 0.121 0.000 1.052 362 D CB -0.324 40.544 40.800 0.114 0.000 1.344 362 D HN -0.008 nan 8.370 nan 0.000 0.553 363 P HA -0.100 nan 4.420 nan 0.000 0.216 363 P C 1.227 178.564 177.300 0.060 0.000 1.150 363 P CA 2.244 65.411 63.100 0.113 0.000 0.837 363 P CB -0.151 31.724 31.700 0.291 0.000 0.786 364 A N -0.462 122.421 122.820 0.105 0.000 2.125 364 A HA 0.075 4.391 4.320 -0.006 0.000 0.219 364 A C 1.312 178.935 177.584 0.067 0.000 1.156 364 A CA 0.880 52.971 52.037 0.090 0.000 0.671 364 A CB -1.340 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 0.655 123.512 122.820 0.063 0.000 2.498 365 A HA 0.303 4.619 4.320 -0.006 0.000 0.239 365 A C 0.504 178.087 177.584 -0.002 0.000 1.068 365 A CA -0.297 51.781 52.037 0.068 0.000 0.766 365 A CB -0.097 18.952 19.000 0.081 0.000 1.003 365 A HN 0.409 nan 8.150 nan 0.000 0.497 366 N N 3.017 121.744 118.700 0.045 0.000 2.405 366 N HA 0.124 4.860 4.740 -0.006 0.000 0.260 366 N C -1.833 173.558 175.510 -0.200 0.000 1.152 366 N CA -1.823 51.226 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 1.871 64.305 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 -0.858 119.131 120.300 -0.519 0.000 2.014 368 Y HA -0.238 4.309 4.550 -0.006 0.000 0.272 368 Y C 2.526 178.341 175.900 -0.141 0.000 1.164 368 Y CA 0.996 58.920 58.100 -0.293 0.000 1.114 368 Y CB -1.443 36.933 38.460 -0.140 0.000 0.961 368 Y HN -0.144 nan 8.280 nan 0.000 0.489 369 L N -1.001 120.297 121.223 0.125 0.000 2.012 369 L HA -0.299 4.038 4.340 -0.006 0.000 0.210 369 L C 2.797 179.760 176.870 0.156 0.000 1.073 369 L CA 1.494 56.447 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 0.508 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 -0.236 4.221 4.460 -0.006 0.000 0.277 370 C C 2.804 177.997 174.990 0.338 0.000 1.228 370 C CA 0.796 59.913 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 1.298 121.225 119.950 -0.039 0.000 2.095 371 F HA -0.155 4.369 4.527 -0.006 0.000 0.298 371 F C 2.778 178.601 175.800 0.038 0.000 1.104 371 F CA 0.970 58.835 58.000 -0.224 0.000 1.232 371 F CB -0.833 37.669 39.000 -0.830 0.000 0.987 371 F HN 0.362 nan 8.300 nan 0.000 0.475 372 A N 0.641 123.629 122.820 0.280 0.000 1.873 372 A HA -0.247 4.070 4.320 -0.006 0.000 0.218 372 A C 2.374 180.138 177.584 0.301 0.000 1.193 372 A CA 2.145 54.356 52.037 0.291 0.000 0.629 372 A CB -1.352 17.836 19.000 0.313 0.000 0.826 372 A HN 0.369 nan 8.150 nan 0.000 0.447 373 A N -1.000 121.970 122.820 0.251 0.000 1.917 373 A HA -0.099 4.217 4.320 -0.006 0.000 0.219 373 A C 2.066 179.837 177.584 0.312 0.000 1.182 373 A CA 1.923 54.060 52.037 0.168 0.000 0.633 373 A CB -0.568 18.489 19.000 0.094 0.000 0.819 373 A HN 0.424 nan 8.150 nan 0.000 0.448 374 L N -0.552 120.887 121.223 0.359 0.000 2.017 374 L HA -0.126 4.210 4.340 -0.006 0.000 0.208 374 L C 2.463 179.518 176.870 0.308 0.000 1.073 374 L CA 1.536 56.597 54.840 0.368 0.000 0.745 374 L CB -1.043 41.311 42.059 0.492 0.000 0.894 374 L HN 0.476 nan 8.230 nan 0.000 0.432 375 L N -1.059 120.429 121.223 0.441 0.000 2.017 375 L HA -0.232 4.104 4.340 -0.006 0.000 0.208 375 L C 2.421 179.422 176.870 0.220 0.000 1.073 375 L CA 1.771 56.856 54.840 0.408 0.000 0.745 375 L CB -0.343 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 -0.122 4.355 4.480 -0.006 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 -1.472 31.159 32.600 0.051 0.000 1.385 376 M HN 0.370 nan 8.290 nan 0.000 0.417 377 A N 0.094 123.108 122.820 0.322 0.000 2.016 377 A HA 0.142 4.458 4.320 -0.006 0.000 0.217 377 A C 2.420 179.953 177.584 -0.085 0.000 1.162 377 A CA 1.533 53.655 52.037 0.142 0.000 0.662 377 A CB -1.115 17.941 19.000 0.094 0.000 0.812 377 A HN 0.496 nan 8.150 nan 0.000 0.450 378 G N -0.066 108.498 108.800 -0.393 0.000 2.394 378 G HA2 -0.087 3.869 3.960 -0.006 0.000 0.215 378 G HA3 -0.087 3.869 3.960 -0.006 0.000 0.215 378 G C 1.518 176.236 174.900 -0.303 0.000 1.165 378 G CA 0.877 45.345 45.100 -1.054 0.000 0.784 378 G HN 0.404 nan 8.290 nan 0.000 0.535 379 L N 0.517 121.730 121.223 -0.018 0.000 2.046 379 L HA -0.073 4.263 4.340 -0.006 0.000 0.208 379 L C 2.536 179.491 176.870 0.142 0.000 1.077 379 L CA 1.496 56.441 54.840 0.174 0.000 0.747 379 L CB -0.402 41.842 42.059 0.307 0.000 0.896 379 L HN 0.266 nan 8.230 nan 0.000 0.432 380 D N 0.298 120.781 120.400 0.138 0.000 2.218 380 D HA -0.145 4.491 4.640 -0.006 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 0.256 41.191 40.800 0.224 0.000 0.939 380 D HN 0.338 nan 8.370 nan 0.000 0.481 381 G N 0.641 109.444 108.800 0.004 0.000 2.448 381 G HA2 -0.102 3.854 3.960 -0.006 0.000 0.218 381 G HA3 -0.102 3.854 3.960 -0.006 0.000 0.218 381 G C 1.855 176.732 174.900 -0.037 0.000 1.135 381 G CA 0.063 45.141 45.100 -0.037 0.000 0.784 381 G HN 0.283 nan 8.290 nan 0.000 0.543 382 I N -0.001 120.579 120.570 0.016 0.000 2.235 382 I HA -0.052 4.115 4.170 -0.006 0.000 0.241 382 I C 2.772 178.813 176.117 -0.127 0.000 1.085 382 I CA 0.863 62.161 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 0.881 121.262 120.400 -0.031 0.000 2.001 383 K HA -0.190 4.127 4.320 -0.006 0.000 0.214 383 K C 1.282 177.822 176.600 -0.101 0.000 1.050 383 K CA 1.766 58.032 56.287 -0.034 0.000 0.934 383 K CB -0.397 32.125 32.500 0.036 0.000 0.718 383 K HN 0.429 nan 8.250 nan 0.000 0.443 384 N N 1.393 120.033 118.700 -0.099 0.000 2.421 384 N HA -0.009 4.727 4.740 -0.006 0.000 0.201 384 N C -0.831 174.537 175.510 -0.237 0.000 1.198 384 N CA -0.054 52.923 53.050 -0.120 0.000 0.838 384 N CB 0.283 38.739 38.487 -0.053 0.000 1.011 384 N HN 0.076 nan 8.380 nan 0.000 0.463 385 K N 1.198 121.299 120.400 -0.498 0.000 3.356 385 K HA -0.194 4.122 4.320 -0.006 0.000 0.270 385 K C -0.289 176.078 176.600 -0.389 0.000 0.901 385 K CA 0.736 56.400 56.287 -1.037 0.000 0.688 385 K CB -1.649 30.424 32.500 -0.712 0.000 1.460 385 K HN 0.487 nan 8.250 nan 0.000 0.458 386 I N 1.731 122.210 120.570 -0.152 0.000 2.421 386 I HA 0.008 4.174 4.170 -0.006 0.000 0.291 386 I C 1.320 177.572 176.117 0.224 0.000 1.089 386 I CA -0.131 61.196 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 0.156 4.709 4.556 -0.006 0.000 0.316 387 H C -1.432 173.894 175.328 -0.003 0.000 1.059 387 H CA -1.241 54.866 56.048 0.098 0.000 1.461 387 H CB 1.757 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 0.721 178.038 177.300 0.029 0.000 1.197 388 P CA 0.806 63.755 63.100 -0.253 0.000 0.765 388 P CB 0.497 31.810 31.700 -0.644 0.000 0.936 389 G N 0.954 109.894 108.800 0.233 0.000 2.598 389 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.244 389 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.244 389 G C -0.722 174.341 174.900 0.273 0.000 1.302 389 G CA -0.530 44.742 45.100 0.287 0.000 0.903 389 G HN 0.233 nan 8.290 nan 0.000 0.575 390 E N 1.401 121.675 120.200 0.123 0.000 2.266 390 E HA 0.495 4.842 4.350 -0.006 0.000 0.277 390 E C -1.999 174.443 176.600 -0.263 0.000 1.018 390 E CA -1.553 54.834 56.400 -0.021 0.000 0.840 390 E CB 0.887 30.565 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 -0.008 62.419 63.100 -1.121 0.000 0.776 391 P CB 0.466 31.286 31.700 -1.467 0.000 0.876 392 M N 3.049 122.396 119.600 -0.423 0.000 2.108 392 M HA 0.110 4.586 4.480 -0.006 0.000 0.347 392 M C 0.205 176.412 176.300 -0.156 0.000 1.326 392 M CA 0.597 55.770 55.300 -0.213 0.000 1.126 392 M CB 0.024 32.533 32.600 -0.151 0.000 1.606 392 M HN 0.282 nan 8.290 nan 0.000 0.462 393 D N 1.567 121.905 120.400 -0.104 0.000 2.571 393 D HA 0.123 4.760 4.640 -0.006 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 0.792 121.156 120.400 -0.060 0.000 2.894 394 K HA 0.275 4.592 4.320 -0.006 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 0.176 118.847 118.700 -0.050 0.000 2.508 395 N HA 0.150 4.886 4.740 -0.006 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 0.861 39.330 38.487 -0.031 0.000 1.180 395 N HN 0.342 nan 8.380 nan 0.000 0.484 396 L N -0.037 121.118 121.223 -0.113 0.000 1.877 396 L HA -0.070 4.267 4.340 -0.006 0.000 0.239 396 L C 0.855 177.577 176.870 -0.246 0.000 1.081 396 L CA 1.037 55.736 54.840 -0.235 0.000 0.878 396 L CB -0.692 41.241 42.059 -0.211 0.000 0.909 396 L HN 0.593 nan 8.230 nan 0.000 0.434 397 Y N -1.140 119.161 120.300 0.001 0.000 2.222 397 Y HA 0.071 4.618 4.550 -0.006 0.000 0.290 397 Y C 0.927 176.834 175.900 0.012 0.000 1.123 397 Y CA 0.865 58.971 58.100 0.009 0.000 1.120 397 Y CB 0.249 38.712 38.460 0.004 0.000 1.060 397 Y HN 0.404 nan 8.280 nan 0.000 0.508 398 D N -0.109 120.395 120.400 0.173 0.000 2.749 398 D HA 0.143 4.779 4.640 -0.006 0.000 0.338 398 D C 0.437 176.772 176.300 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 4.704 4.340 -0.006 0.000 0.219 399 L C -1.120 175.761 176.870 0.017 0.000 1.057 399 L CA 0.368 55.222 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 0.034 nan 8.230 nan 0.000 0.480 400 P HA -0.113 nan 4.420 nan 0.000 0.213 400 P C -1.704 175.605 177.300 0.015 0.000 1.176 400 P CA 1.418 64.527 63.100 0.014 0.000 0.919 400 P CB -1.465 30.246 31.700 0.018 0.000 0.791 401 P HA -0.074 nan 4.420 nan 0.000 0.233 401 P C 0.635 177.943 177.300 0.013 0.000 1.576 401 P CA 0.718 63.829 63.100 0.018 0.000 0.962 401 P CB -1.153 30.560 31.700 0.022 0.000 1.859 402 E N 0.475 120.681 120.200 0.009 0.000 2.415 402 E HA -0.065 4.281 4.350 -0.006 0.000 0.197 402 E C 0.815 177.418 176.600 0.004 0.000 1.007 402 E CA 0.614 57.018 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 0.446 120.649 120.200 0.004 0.000 3.085 403 E HA 0.296 4.642 4.350 -0.006 0.000 0.179 403 E C -0.714 175.889 176.600 0.005 0.000 0.951 403 E CA 0.319 56.720 56.400 0.003 0.000 1.326 403 E CB 0.630 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 4.112 4.320 -0.006 0.000 0.265 404 A C -0.016 177.574 177.584 0.010 0.000 1.343 404 A CA 0.802 52.845 52.037 0.011 0.000 0.749 404 A CB -0.934 18.072 19.000 0.010 0.000 1.171 404 A HN 0.189 nan 8.150 nan 0.000 0.316 405 K N 1.065 121.471 120.400 0.011 0.000 2.419 405 K HA 0.129 4.445 4.320 -0.006 0.000 0.282 405 K C 0.600 177.207 176.600 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 32.909 32.500 0.006 0.000 0.921 405 K HN 0.783 nan 8.250 nan 0.000 0.472 406 E N 3.284 123.489 120.200 0.009 0.000 3.012 406 E HA 0.152 4.499 4.350 -0.006 0.000 0.228 406 E C 0.540 177.143 176.600 0.006 0.000 1.184 406 E CA -0.393 56.012 56.400 0.009 0.000 1.407 406 E CB -0.752 28.952 29.700 0.007 0.000 1.438 406 E HN 0.504 nan 8.360 nan 0.000 0.435 407 I N -2.067 118.507 120.570 0.006 0.000 2.945 407 I HA 0.443 4.609 4.170 -0.006 0.000 0.292 407 I C -1.724 174.395 176.117 0.002 0.000 1.093 407 I CA -2.513 58.789 61.300 0.003 0.000 1.336 407 I CB 0.129 38.130 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 -1.222 176.071 177.300 -0.012 0.000 1.179 408 P CA 0.385 63.477 63.100 -0.013 0.000 0.763 408 P CB 0.688 32.374 31.700 -0.023 0.000 0.806 409 Q N 0.236 120.024 119.800 -0.020 0.000 2.456 409 Q HA 0.409 4.745 4.340 -0.006 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 -0.508 119.358 119.914 -0.081 0.000 3.287 410 V HA 0.459 4.576 4.120 -0.006 0.000 0.306 410 V C 0.362 176.452 176.094 -0.006 0.000 1.103 410 V CA -0.487 61.736 62.300 -0.129 0.000 1.159 410 V CB 0.046 31.755 31.823 -0.190 0.000 1.036 410 V HN 0.866 nan 8.190 nan 0.000 0.487 411 A N 2.818 125.656 122.820 0.031 0.000 2.565 411 A HA 0.425 4.741 4.320 -0.006 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 -0.281 18.758 19.000 0.065 0.000 0.980 411 A HN 1.751 nan 8.150 nan 0.000 0.506 412 G N 1.077 109.857 108.800 -0.034 0.000 2.464 412 G HA2 0.248 4.204 3.960 -0.006 0.000 0.217 412 G HA3 0.248 4.204 3.960 -0.006 0.000 0.217 412 G C 0.806 175.594 174.900 -0.187 0.000 1.138 412 G CA 1.231 46.313 45.100 -0.029 0.000 0.793 412 G HN 1.375 nan 8.290 nan 0.000 0.539 413 S N -1.561 113.863 115.700 -0.460 0.000 2.851 413 S HA 0.548 5.014 4.470 -0.006 0.000 0.313 413 S C 0.534 174.425 174.600 -1.181 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 -0.726 0.000 2.168 414 L HA 0.360 4.697 4.340 -0.006 0.000 0.203 414 L C 2.488 179.288 176.870 -0.116 0.000 1.078 414 L CA 1.798 56.455 54.840 -0.304 0.000 0.780 414 L CB -0.951 41.141 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 4.012 4.350 -0.006 0.000 0.196 415 E C 1.986 178.561 176.600 -0.043 0.000 1.000 415 E CA 1.769 58.143 56.400 -0.045 0.000 0.804 415 E CB -0.076 29.598 29.700 -0.044 0.000 0.740 415 E HN 0.672 nan 8.360 nan 0.000 0.454 416 E N -0.011 120.135 120.200 -0.090 0.000 2.005 416 E HA -0.236 4.111 4.350 -0.006 0.000 0.198 416 E C 2.024 178.610 176.600 -0.023 0.000 1.010 416 E CA 1.348 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 -0.233 4.083 4.320 -0.006 0.000 0.222 417 A C 2.249 179.890 177.584 0.094 0.000 1.182 417 A CA 1.724 53.805 52.037 0.074 0.000 0.649 417 A CB -0.813 18.303 19.000 0.194 0.000 0.818 417 A HN 0.377 nan 8.150 nan 0.000 0.458 418 L N -0.378 120.895 121.223 0.083 0.000 1.993 418 L HA -0.191 4.146 4.340 -0.006 0.000 0.206 418 L C 2.717 179.628 176.870 0.069 0.000 1.074 418 L CA 1.593 56.494 54.840 0.102 0.000 0.746 418 L CB -0.763 41.354 42.059 0.097 0.000 0.896 418 L HN 0.675 nan 8.230 nan 0.000 0.435 419 N N 0.824 119.551 118.700 0.044 0.000 2.132 419 N HA -0.250 4.486 4.740 -0.006 0.000 0.191 419 N C 1.723 177.255 175.510 0.036 0.000 1.015 419 N CA 1.740 54.810 53.050 0.033 0.000 0.864 419 N CB 0.107 38.605 38.487 0.018 0.000 1.006 419 N HN 0.341 nan 8.380 nan 0.000 0.430 420 A N 1.560 124.404 122.820 0.041 0.000 1.877 420 A HA -0.109 4.208 4.320 -0.006 0.000 0.216 420 A C 2.308 179.931 177.584 0.064 0.000 1.186 420 A CA 1.281 53.349 52.037 0.050 0.000 0.620 420 A CB -0.894 18.137 19.000 0.052 0.000 0.822 420 A HN 0.398 nan 8.150 nan 0.000 0.443 421 L N 0.142 121.402 121.223 0.061 0.000 2.191 421 L HA -0.161 4.176 4.340 -0.006 0.000 0.212 421 L C 1.879 178.755 176.870 0.010 0.000 1.103 421 L CA 2.682 57.541 54.840 0.032 0.000 0.769 421 L CB -0.536 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 -0.331 120.087 120.400 0.029 0.000 2.088 422 D HA -0.220 4.416 4.640 -0.006 0.000 0.191 422 D C 2.021 178.333 176.300 0.020 0.000 0.992 422 D CA 2.337 56.351 54.000 0.024 0.000 0.831 422 D CB -0.237 40.583 40.800 0.032 0.000 0.973 422 D HN 0.428 nan 8.370 nan 0.000 0.447 423 L N 0.013 121.255 121.223 0.032 0.000 1.937 423 L HA -0.132 4.204 4.340 -0.006 0.000 0.213 423 L C 1.860 178.762 176.870 0.053 0.000 1.077 423 L CA 1.402 56.264 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 0.064 nan 8.230 nan 0.000 0.433 424 D N 0.527 120.977 120.400 0.085 0.000 2.489 424 D HA -0.108 4.528 4.640 -0.006 0.000 0.264 424 D C 1.790 178.189 176.300 0.165 0.000 1.294 424 D CA 0.121 54.212 54.000 0.151 0.000 0.938 424 D CB 0.006 40.922 40.800 0.194 0.000 0.985 424 D HN 0.287 nan 8.370 nan 0.000 0.492 425 R N -0.583 119.937 120.500 0.033 0.000 2.280 425 R HA -0.011 4.325 4.340 -0.006 0.000 0.207 425 R C 1.237 177.448 176.300 -0.148 0.000 1.043 425 R CA 0.340 56.376 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 1.749 121.946 120.200 -0.005 0.000 2.058 426 E HA -0.213 4.133 4.350 -0.006 0.000 0.194 426 E C 1.755 178.332 176.600 -0.039 0.000 0.997 426 E CA 1.740 58.140 56.400 -0.000 0.000 0.801 426 E CB -0.448 29.288 29.700 0.061 0.000 0.746 426 E HN 0.675 nan 8.360 nan 0.000 0.450 427 F N -0.413 119.412 119.950 -0.208 0.000 2.408 427 F HA -0.083 4.440 4.527 -0.006 0.000 0.300 427 F C 1.729 177.390 175.800 -0.232 0.000 1.090 427 F CA 0.388 58.241 58.000 -0.245 0.000 1.427 427 F CB -0.140 38.575 39.000 -0.475 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 4.395 4.340 -0.006 0.000 0.207 428 L C 2.144 178.852 176.870 -0.270 0.000 1.094 428 L CA 1.185 55.533 54.840 -0.821 0.000 0.790 428 L CB -1.164 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 0.003 120.277 120.400 -0.211 0.000 2.365 429 K HA 0.097 4.413 4.320 -0.006 0.000 0.199 429 K C 1.006 177.561 176.600 -0.075 0.000 1.045 429 K CA 0.340 56.580 56.287 -0.079 0.000 0.962 429 K CB -0.140 32.325 32.500 -0.057 0.000 0.759 429 K HN 0.240 nan 8.250 nan 0.000 0.469 430 A N 0.911 123.660 122.820 -0.119 0.000 2.555 430 A HA 0.278 4.594 4.320 -0.006 0.000 0.233 430 A C 1.372 178.862 177.584 -0.158 0.000 1.060 430 A CA 0.721 52.707 52.037 -0.084 0.000 0.759 430 A CB -0.598 18.334 19.000 -0.114 0.000 0.995 430 A HN 0.535 nan 8.150 nan 0.000 0.506 431 G N 0.621 109.508 108.800 0.144 0.000 2.200 431 G HA2 0.096 4.053 3.960 -0.006 0.000 0.267 431 G HA3 0.096 4.053 3.960 -0.006 0.000 0.267 431 G C 1.713 176.665 174.900 0.088 0.000 0.993 431 G CA 1.232 46.508 45.100 0.293 0.000 0.701 431 G HN 2.852 nan 8.290 nan 0.000 0.524 432 G N -2.377 106.432 108.800 0.014 0.000 2.225 432 G HA2 -0.163 3.794 3.960 -0.006 0.000 0.267 432 G HA3 -0.163 3.794 3.960 -0.006 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 1.419 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 0.180 4.297 4.120 -0.006 0.000 0.243 433 V C 1.424 177.348 176.094 -0.284 0.000 1.042 433 V CA 1.696 63.890 62.300 -0.176 0.000 1.000 433 V CB -0.346 31.383 31.823 -0.157 0.000 0.637 433 V HN 0.320 nan 8.190 nan 0.000 0.446 434 F N 0.189 120.026 119.950 -0.189 0.000 2.421 434 F HA 0.502 5.026 4.527 -0.006 0.000 0.337 434 F C 0.582 176.292 175.800 -0.150 0.000 1.105 434 F CA -0.422 57.469 58.000 -0.181 0.000 1.049 434 F CB 1.570 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 4.607 4.350 -0.006 0.000 0.286 435 T C 0.690 175.403 174.700 0.022 0.000 1.024 435 T CA -0.825 61.272 62.100 -0.004 0.000 1.029 435 T CB 1.460 70.295 68.868 -0.054 0.000 1.094 435 T HN 0.511 nan 8.240 nan 0.000 0.515 436 D N 1.171 121.575 120.400 0.007 0.000 2.087 436 D HA -0.120 4.516 4.640 -0.006 0.000 0.192 436 D C 1.843 178.158 176.300 0.025 0.000 0.993 436 D CA 1.835 55.843 54.000 0.013 0.000 0.828 436 D CB -0.046 40.759 40.800 0.008 0.000 0.968 436 D HN 0.838 nan 8.370 nan 0.000 0.448 437 E N 1.514 121.723 120.200 0.017 0.000 2.204 437 E HA -0.041 4.305 4.350 -0.006 0.000 0.194 437 E C 1.894 178.515 176.600 0.036 0.000 0.989 437 E CA 0.922 57.339 56.400 0.028 0.000 0.824 437 E CB -0.587 29.127 29.700 0.023 0.000 0.756 437 E HN 0.241 nan 8.360 nan 0.000 0.477 438 A N 1.300 124.126 122.820 0.009 0.000 1.877 438 A HA -0.122 4.195 4.320 -0.006 0.000 0.216 438 A C 2.308 179.966 177.584 0.124 0.000 1.186 438 A CA 1.448 53.493 52.037 0.013 0.000 0.620 438 A CB -0.677 18.291 19.000 -0.054 0.000 0.822 438 A HN 0.261 nan 8.150 nan 0.000 0.443 439 I N -0.379 120.264 120.570 0.122 0.000 2.353 439 I HA -0.170 3.997 4.170 -0.006 0.000 0.248 439 I C 1.592 177.786 176.117 0.127 0.000 1.119 439 I CA 1.205 62.572 61.300 0.111 0.000 1.417 439 I CB -0.388 37.626 38.000 0.023 0.000 1.078 439 I HN 0.272 nan 8.210 nan 0.000 0.421 440 D N 1.153 121.611 120.400 0.095 0.000 2.224 440 D HA -0.084 4.553 4.640 -0.006 0.000 0.205 440 D C 2.220 178.589 176.300 0.115 0.000 0.965 440 D CA 1.283 55.338 54.000 0.091 0.000 0.852 440 D CB 0.111 40.948 40.800 0.061 0.000 0.947 440 D HN 0.327 nan 8.370 nan 0.000 0.494 441 A N 0.438 123.338 122.820 0.134 0.000 1.873 441 A HA -0.196 4.121 4.320 -0.006 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 18.067 19.000 0.159 0.000 0.823 441 A HN 0.253 nan 8.150 nan 0.000 0.442 442 Y N 0.648 121.006 120.300 0.096 0.000 2.081 442 Y HA -0.256 4.290 4.550 -0.006 0.000 0.280 442 Y C 2.072 178.019 175.900 0.078 0.000 1.163 442 Y CA 2.078 60.238 58.100 0.100 0.000 1.135 442 Y CB -0.343 38.184 38.460 0.111 0.000 0.970 442 Y HN 0.274 nan 8.280 nan 0.000 0.498 443 I N 0.050 120.801 120.570 0.302 0.000 2.194 443 I HA -0.407 3.759 4.170 -0.006 0.000 0.246 443 I C 2.666 178.829 176.117 0.076 0.000 1.093 443 I CA 1.329 62.742 61.300 0.188 0.000 1.355 443 I CB -0.799 37.292 38.000 0.152 0.000 1.046 443 I HN 0.377 nan 8.210 nan 0.000 0.413 444 A N 0.865 123.726 122.820 0.067 0.000 1.883 444 A HA -0.180 4.136 4.320 -0.006 0.000 0.217 444 A C 2.314 179.901 177.584 0.005 0.000 1.186 444 A CA 1.496 53.556 52.037 0.038 0.000 0.624 444 A CB -0.849 18.181 19.000 0.050 0.000 0.822 444 A HN 0.375 nan 8.150 nan 0.000 0.444 445 L N -1.071 120.135 121.223 -0.028 0.000 1.994 445 L HA -0.201 4.136 4.340 -0.006 0.000 0.208 445 L C 2.880 179.697 176.870 -0.088 0.000 1.071 445 L CA 1.336 56.135 54.840 -0.069 0.000 0.745 445 L CB -0.497 41.483 42.059 -0.132 0.000 0.892 445 L HN 0.285 nan 8.230 nan 0.000 0.431 446 R N -0.181 120.234 120.500 -0.141 0.000 2.120 446 R HA -0.076 4.261 4.340 -0.006 0.000 0.234 446 R C 2.234 178.522 176.300 -0.019 0.000 1.123 446 R CA 0.817 56.859 56.100 -0.098 0.000 0.975 446 R CB -0.667 29.560 30.300 -0.121 0.000 0.866 446 R HN 0.322 nan 8.270 nan 0.000 0.446 447 R N 1.329 121.826 120.500 -0.004 0.000 2.096 447 R HA -0.137 4.199 4.340 -0.006 0.000 0.235 447 R C 2.054 178.358 176.300 0.008 0.000 1.127 447 R CA 1.589 57.697 56.100 0.013 0.000 0.968 447 R CB -0.160 30.153 30.300 0.021 0.000 0.861 447 R HN 0.606 nan 8.270 nan 0.000 0.440 448 E N 0.131 120.332 120.200 0.000 0.000 2.158 448 E HA -0.119 4.228 4.350 -0.006 0.000 0.191 448 E C 1.390 177.991 176.600 0.002 0.000 0.982 448 E CA 0.712 57.114 56.400 0.003 0.000 0.823 448 E CB -0.122 29.578 29.700 0.001 0.000 0.766 448 E HN 0.367 nan 8.360 nan 0.000 0.468 449 E N 1.210 121.407 120.200 -0.004 0.000 2.047 449 E HA -0.210 4.136 4.350 -0.006 0.000 0.191 449 E C 1.741 178.350 176.600 0.015 0.000 0.987 449 E CA 1.440 57.840 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 0.830 121.243 120.400 0.022 0.000 2.149 450 D HA -0.198 4.438 4.640 -0.006 0.000 0.198 450 D C 1.508 177.822 176.300 0.024 0.000 0.990 450 D CA 1.344 55.362 54.000 0.030 0.000 0.839 450 D CB 0.043 40.861 40.800 0.030 0.000 0.948 450 D HN 0.005 nan 8.370 nan 0.000 0.460 451 D N -0.231 120.180 120.400 0.018 0.000 2.104 451 D HA -0.147 4.489 4.640 -0.006 0.000 0.194 451 D C 2.240 178.552 176.300 0.020 0.000 0.994 451 D CA 0.740 54.750 54.000 0.017 0.000 0.830 451 D CB -0.152 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 0.376 120.888 120.500 0.019 0.000 2.080 452 R HA -0.103 4.234 4.340 -0.006 0.000 0.236 452 R C 2.445 178.762 176.300 0.028 0.000 1.137 452 R CA 0.969 57.081 56.100 0.021 0.000 0.943 452 R CB -0.768 29.540 30.300 0.014 0.000 0.846 452 R HN 0.152 nan 8.270 nan 0.000 0.431 453 V N 0.990 120.923 119.914 0.031 0.000 2.427 453 V HA -0.204 3.912 4.120 -0.006 0.000 0.248 453 V C 2.375 178.502 176.094 0.056 0.000 1.051 453 V CA 1.605 63.933 62.300 0.047 0.000 1.048 453 V CB -0.544 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 0.015 4.352 4.340 -0.006 0.000 0.227 454 R C 2.107 178.427 176.300 0.033 0.000 1.103 454 R CA 1.277 57.398 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 0.472 nan 8.270 nan 0.000 0.451 455 M N -1.018 118.602 119.600 0.033 0.000 2.516 455 M HA 0.045 4.521 4.480 -0.006 0.000 0.259 455 M C 0.281 176.607 176.300 0.044 0.000 1.146 455 M CA 0.525 55.843 55.300 0.031 0.000 1.122 455 M CB 0.766 33.381 32.600 0.025 0.000 1.341 455 M HN -0.186 nan 8.290 nan 0.000 0.478 456 T N 2.836 117.423 114.554 0.055 0.000 2.780 456 T HA 0.275 4.621 4.350 -0.006 0.000 0.294 456 T C -2.270 172.492 174.700 0.104 0.000 0.949 456 T CA -0.987 61.156 62.100 0.070 0.000 1.074 456 T CB 0.677 69.579 68.868 0.056 0.000 0.910 456 T HN -0.021 nan 8.240 nan 0.000 0.501 457 P HA 0.066 nan 4.420 nan 0.000 0.265 457 P C -0.620 176.834 177.300 0.256 0.000 1.187 457 P CA 0.008 63.222 63.100 0.190 0.000 0.766 457 P CB 0.299 32.163 31.700 0.272 0.000 0.820 458 H N 3.756 122.924 119.070 0.163 0.000 2.473 458 H HA 0.231 4.784 4.556 -0.006 0.000 0.327 458 H C -1.564 173.931 175.328 0.279 0.000 1.105 458 H CA -1.960 54.185 56.048 0.162 0.000 1.280 458 H CB 1.174 30.991 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 1.415 178.986 177.300 0.452 0.000 1.157 459 P CA 1.307 64.576 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 0.094 120.329 119.914 0.534 0.000 2.568 460 V HA -0.256 3.860 4.120 -0.006 0.000 0.253 460 V C 2.140 178.306 176.094 0.120 0.000 1.072 460 V CA 1.752 64.201 62.300 0.249 0.000 1.084 460 V CB -1.252 30.622 31.823 0.086 0.000 0.676 460 V HN 0.269 nan 8.190 nan 0.000 0.469 461 E N -0.502 119.813 120.200 0.192 0.000 2.204 461 E HA -0.192 4.154 4.350 -0.006 0.000 0.195 461 E C 2.046 178.628 176.600 -0.031 0.000 0.990 461 E CA 1.294 57.746 56.400 0.086 0.000 0.821 461 E CB -0.199 29.531 29.700 0.050 0.000 0.750 461 E HN 0.659 nan 8.360 nan 0.000 0.477 462 F N 1.202 121.239 119.950 0.145 0.000 2.234 462 F HA -0.063 4.460 4.527 -0.006 0.000 0.296 462 F C 2.458 178.307 175.800 0.082 0.000 1.089 462 F CA 0.942 59.034 58.000 0.153 0.000 1.343 462 F CB -0.221 38.831 39.000 0.087 0.000 1.040 462 F HN -0.020 nan 8.300 nan 0.000 0.498 463 E N 0.373 120.685 120.200 0.186 0.000 2.058 463 E HA -0.219 4.127 4.350 -0.006 0.000 0.194 463 E C 2.029 178.599 176.600 -0.050 0.000 0.997 463 E CA 1.293 57.724 56.400 0.051 0.000 0.801 463 E CB -0.102 29.605 29.700 0.011 0.000 0.746 463 E HN 0.188 nan 8.360 nan 0.000 0.450 464 L N -0.514 120.582 121.223 -0.212 0.000 2.179 464 L HA -0.069 4.267 4.340 -0.006 0.000 0.208 464 L C 1.287 177.844 176.870 -0.523 0.000 1.096 464 L CA 1.515 56.040 54.840 -0.525 0.000 0.779 464 L CB -0.295 41.124 42.059 -1.067 0.000 0.922 464 L HN 0.289 nan 8.230 nan 0.000 0.443 465 Y N -4.617 115.687 120.300 0.007 0.000 2.471 465 Y HA 0.084 4.631 4.550 -0.006 0.000 0.249 465 Y C 1.903 177.809 175.900 0.011 0.000 1.116 465 Y CA -1.041 57.045 58.100 -0.023 0.000 1.240 465 Y CB -0.700 37.703 38.460 -0.096 0.000 1.251 465 Y HN 0.005 nan 8.280 nan 0.000 0.527 466 Y N 1.248 121.608 120.300 0.100 0.000 2.151 466 Y HA -0.270 4.277 4.550 -0.006 0.000 0.284 466 Y C 1.848 177.800 175.900 0.085 0.000 1.166 466 Y CA 2.134 60.302 58.100 0.113 0.000 1.163 466 Y CB -0.115 38.459 38.460 0.189 0.000 0.974 466 Y HN -0.064 nan 8.280 nan 0.000 0.511 467 S N -0.338 115.463 115.700 0.169 0.000 2.743 467 S HA 0.119 4.586 4.470 -0.006 0.000 0.230 467 S C 0.530 175.142 174.600 0.020 0.000 0.950 467 S CA -0.115 58.132 58.200 0.078 0.000 0.976 467 S CB -0.493 62.791 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 4.116 4.120 -0.006 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 0.038 0.000 1.184 468 V HN 0.000 nan 8.190 nan 0.000 0.556