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_F DATA FIRST_RESID 1 DATA SEQUENCE SAEHVLTMLN EHEVKFVDLR FTDTKGKEQH VTIPAHQVNA EFFEEGKMFD DATA SEQUENCE GSSIGGWKGI NESDMVLMPD ASTAVIDPFF ADSTLIIRCD ILEPGTLQGY DATA SEQUENCE DRDPRSIAKR AEDYLRATGI ADTVLFGPEP EFFLFDDIRF GASISGSHVA DATA SEQUENCE IDDIEGAWNS STKYEGGNKG HRPGVKGGYF PVPPVDSAQD IRSEMCLVME DATA SEQUENCE QMGLVVEAHH HEVATAGQNE VATRFNTMTK KADEIQIYKY VVHNVAHRFG DATA SEQUENCE KTATFMPKPM FGDNGSGMHC HMSLAKNGTN LFSGDKYAGL SEQALYYIGG DATA SEQUENCE VIKHAKAINA LANPTTNSYK RLVPGYEAPV MLAYSARNRS ASIRIPVVAS DATA SEQUENCE PKARRIEVRF PDPAANPYLC FAALLMAGLD GIKNKIHPGE PMDKNLYDLP DATA SEQUENCE PEEAKEIPQV AGSLEEALNA LDLDREFLKA GGVFTDEAID AYIALRREED DATA SEQUENCE DRVRMTPHPV EFELYYSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.481 174.600 -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 1.946 124.527 122.820 -0.399 0.000 1.865 2 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 2 A C 2.030 179.371 177.584 -0.405 0.000 1.191 2 A CA 2.221 53.768 52.037 -0.816 0.000 0.623 2 A CB -0.993 17.604 19.000 -0.672 0.000 0.826 2 A HN 0.898 nan 8.150 nan 0.000 0.444 3 E N -0.307 119.781 120.200 -0.187 0.000 2.023 3 E HA -0.282 4.068 4.350 -0.000 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 28.865 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 4.383 4.556 -0.000 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 3.818 4.120 -0.000 0.000 0.249 5 V C 2.953 179.041 176.094 -0.010 0.000 1.057 5 V CA 1.563 63.791 62.300 -0.120 0.000 1.032 5 V CB -0.677 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 0.605 121.846 121.223 0.030 0.000 2.042 6 L HA -0.198 4.142 4.340 -0.000 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 -2.395 112.176 114.554 0.029 0.000 2.777 7 T HA -0.280 4.070 4.350 -0.000 0.000 0.266 7 T C 1.930 176.647 174.700 0.029 0.000 1.040 7 T CA 1.470 63.591 62.100 0.036 0.000 1.141 7 T CB -0.195 68.709 68.868 0.060 0.000 0.868 7 T HN 0.197 nan 8.240 nan 0.000 0.444 8 M N 0.059 119.659 119.600 0.000 0.000 2.358 8 M HA 0.130 4.610 4.480 -0.000 0.000 0.264 8 M C 1.908 178.258 176.300 0.084 0.000 1.064 8 M CA 1.189 56.504 55.300 0.025 0.000 1.093 8 M CB -0.244 32.287 32.600 -0.115 0.000 1.401 8 M HN 0.331 nan 8.290 nan 0.000 0.440 9 L N -0.613 120.643 121.223 0.055 0.000 2.072 9 L HA -0.185 4.155 4.340 -0.000 0.000 0.205 9 L C 1.659 178.564 176.870 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 4.554 4.740 -0.000 0.000 0.180 10 N C 1.680 177.194 175.510 0.008 0.000 1.019 10 N CA 0.654 53.718 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 -0.223 119.976 120.200 -0.001 0.000 2.208 11 E HA -0.130 4.220 4.350 -0.000 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 -0.149 118.925 119.070 0.007 0.000 2.674 12 H HA 0.157 4.713 4.556 -0.000 0.000 0.274 12 H C -0.452 174.882 175.328 0.010 0.000 1.121 12 H CA 0.202 56.256 56.048 0.010 0.000 1.132 12 H CB 0.569 30.337 29.762 0.010 0.000 1.606 12 H HN 0.208 nan 8.280 nan 0.000 0.558 13 E N 0.672 120.927 120.200 0.091 0.000 2.228 13 E HA -0.150 4.200 4.350 -0.000 0.000 0.213 13 E C -0.321 176.310 176.600 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 28.442 29.700 0.040 0.000 1.150 13 E HN 0.090 nan 8.360 nan 0.000 0.362 14 V N 1.168 121.117 119.914 0.059 0.000 2.585 14 V HA -0.083 4.037 4.120 -0.000 0.000 0.296 14 V C 1.550 177.614 176.094 -0.050 0.000 1.035 14 V CA 0.482 62.803 62.300 0.036 0.000 1.084 14 V CB 1.183 33.031 31.823 0.042 0.000 0.953 14 V HN 0.276 nan 8.190 nan 0.000 0.483 15 K N 3.108 123.456 120.400 -0.086 0.000 2.244 15 K HA 0.282 4.601 4.320 -0.000 0.000 0.200 15 K C -0.038 176.129 176.600 -0.722 0.000 1.052 15 K CA 0.860 56.920 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 -0.496 119.445 119.950 -0.015 0.000 2.640 16 F HA 0.433 4.960 4.527 -0.000 0.000 0.324 16 F C -0.339 175.456 175.800 -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 0.789 120.820 119.914 0.195 0.000 2.525 17 V HA 0.311 4.431 4.120 -0.000 0.000 0.299 17 V C -1.520 174.655 176.094 0.135 0.000 1.034 17 V CA -0.641 61.729 62.300 0.116 0.000 0.863 17 V CB 1.793 33.627 31.823 0.019 0.000 0.999 17 V HN 0.639 nan 8.190 nan 0.000 0.423 18 D N 3.995 124.489 120.400 0.156 0.000 2.373 18 D HA 0.498 5.137 4.640 -0.000 0.000 0.227 18 D C -0.725 175.655 176.300 0.133 0.000 1.091 18 D CA -0.308 53.798 54.000 0.177 0.000 0.840 18 D CB 1.220 42.173 40.800 0.256 0.000 1.060 18 D HN 0.176 nan 8.370 nan 0.000 0.502 19 L N 4.453 125.753 121.223 0.129 0.000 2.281 19 L HA 0.416 4.756 4.340 -0.000 0.000 0.285 19 L C 0.471 177.427 176.870 0.145 0.000 1.074 19 L CA 0.142 55.060 54.840 0.129 0.000 0.817 19 L CB 0.532 42.657 42.059 0.110 0.000 1.168 19 L HN 0.344 nan 8.230 nan 0.000 0.434 20 R N 4.328 124.905 120.500 0.128 0.000 2.750 20 R HA 0.798 5.138 4.340 -0.000 0.000 0.281 20 R C -1.035 175.376 176.300 0.186 0.000 0.972 20 R CA -0.675 55.470 56.100 0.075 0.000 0.912 20 R CB 2.380 32.661 30.300 -0.031 0.000 1.187 20 R HN 0.502 nan 8.270 nan 0.000 0.464 21 F N -2.256 117.705 119.950 0.018 0.000 2.745 21 F HA 0.599 5.126 4.527 -0.000 0.000 0.316 21 F C -1.284 174.568 175.800 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 40.706 39.000 0.053 0.000 1.361 21 F HN 0.199 nan 8.300 nan 0.000 0.472 22 T N 1.542 116.322 114.554 0.376 0.000 2.807 22 T HA 0.319 4.669 4.350 -0.000 0.000 0.279 22 T C -0.964 173.976 174.700 0.400 0.000 0.993 22 T CA -0.627 61.617 62.100 0.239 0.000 0.970 22 T CB 1.286 70.349 68.868 0.324 0.000 0.950 22 T HN 0.800 nan 8.240 nan 0.000 0.441 23 D N 1.803 122.288 120.400 0.141 0.000 2.411 23 D HA 0.109 4.749 4.640 -0.000 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 0.616 115.269 114.554 0.165 0.000 2.652 24 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 24 T C 1.758 176.590 174.700 0.219 0.000 1.039 24 T CA 1.816 64.097 62.100 0.302 0.000 1.153 24 T CB -0.204 68.857 68.868 0.323 0.000 0.863 24 T HN 0.434 nan 8.240 nan 0.000 0.428 25 K N -0.064 120.379 120.400 0.071 0.000 2.209 25 K HA 0.065 4.385 4.320 -0.000 0.000 0.204 25 K C 1.622 178.277 176.600 0.091 0.000 1.048 25 K CA 1.052 57.364 56.287 0.040 0.000 0.940 25 K CB -0.091 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 -0.027 108.828 108.800 0.091 0.000 2.260 26 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.179 26 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.179 26 G C -0.392 174.527 174.900 0.033 0.000 1.002 26 G CA -0.387 44.762 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 4.749 4.320 -0.000 0.000 0.284 27 K C 0.470 177.024 176.600 -0.077 0.000 1.044 27 K CA -0.290 55.978 56.287 -0.032 0.000 0.974 27 K CB 0.553 33.024 32.500 -0.048 0.000 0.962 27 K HN 0.358 nan 8.250 nan 0.000 0.474 28 E N 3.616 123.771 120.200 -0.075 0.000 2.344 28 E HA -0.019 4.331 4.350 -0.000 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 2.899 122.382 119.800 -0.528 0.000 2.297 29 Q HA 0.354 4.694 4.340 -0.000 0.000 0.269 29 Q C -0.244 175.482 176.000 -0.456 0.000 1.051 29 Q CA -0.737 54.695 55.803 -0.619 0.000 0.869 29 Q CB 1.955 29.995 28.738 -1.163 0.000 1.346 29 Q HN 0.712 nan 8.270 nan 0.000 0.457 30 H N -2.247 116.619 119.070 -0.339 0.000 3.016 30 H HA 0.765 5.321 4.556 -0.000 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 0.399 nan 8.280 nan 0.000 0.549 31 V N 1.556 121.435 119.914 -0.059 0.000 2.891 31 V HA 0.455 4.575 4.120 -0.000 0.000 0.304 31 V C -1.088 175.003 176.094 -0.005 0.000 1.171 31 V CA -0.235 61.984 62.300 -0.134 0.000 0.943 31 V CB 2.310 34.086 31.823 -0.079 0.000 1.037 31 V HN 1.091 nan 8.190 nan 0.000 0.427 32 T N 7.247 121.779 114.554 -0.035 0.000 2.824 32 T HA 0.760 5.110 4.350 -0.000 0.000 0.280 32 T C -0.761 173.948 174.700 0.015 0.000 0.995 32 T CA -0.239 61.871 62.100 0.017 0.000 1.009 32 T CB 1.438 70.282 68.868 -0.040 0.000 0.955 32 T HN 0.478 nan 8.240 nan 0.000 0.452 33 I N 3.899 124.495 120.570 0.043 0.000 2.545 33 I HA 0.437 4.606 4.170 -0.000 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 2.306 40.208 38.000 -0.163 0.000 1.251 33 I HN 0.370 nan 8.210 nan 0.000 0.424 34 P HA 0.147 nan 4.420 nan 0.000 0.269 34 P C 0.079 177.094 177.300 -0.475 0.000 1.209 34 P CA -0.118 62.720 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 3.131 125.690 122.820 -0.434 0.000 1.978 35 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 35 A C 1.732 179.207 177.584 -0.182 0.000 1.170 35 A CA 2.205 54.097 52.037 -0.243 0.000 0.636 35 A CB -1.739 17.157 19.000 -0.173 0.000 0.810 35 A HN 0.798 nan 8.150 nan 0.000 0.448 36 H N -1.551 117.445 119.070 -0.124 0.000 2.491 36 H HA 0.019 4.575 4.556 -0.000 0.000 0.290 36 H C 1.453 176.725 175.328 -0.095 0.000 1.050 36 H CA 1.359 57.354 56.048 -0.089 0.000 1.309 36 H CB -0.387 29.327 29.762 -0.080 0.000 1.392 36 H HN 0.376 nan 8.280 nan 0.000 0.554 37 Q N 0.752 120.551 119.800 -0.001 0.000 2.482 37 Q HA 0.130 4.470 4.340 -0.000 0.000 0.209 37 Q C -0.028 175.830 176.000 -0.237 0.000 0.961 37 Q CA 0.177 55.951 55.803 -0.048 0.000 0.945 37 Q CB 0.360 28.999 28.738 -0.164 0.000 1.012 37 Q HN 0.364 nan 8.270 nan 0.000 0.515 38 V N 3.401 123.187 119.914 -0.213 0.000 2.348 38 V HA 0.162 4.282 4.120 -0.000 0.000 0.270 38 V C 0.057 176.201 176.094 0.084 0.000 1.037 38 V CA -0.488 61.700 62.300 -0.186 0.000 0.872 38 V CB 0.677 32.445 31.823 -0.092 0.000 1.002 38 V HN 0.367 nan 8.190 nan 0.000 0.464 39 N N 4.351 123.167 118.700 0.193 0.000 3.229 39 N HA 0.644 5.384 4.740 -0.000 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 39.619 38.487 0.138 0.000 1.766 39 N HN 0.327 nan 8.380 nan 0.000 0.618 40 A N 0.164 123.118 122.820 0.224 0.000 1.859 40 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 40 A C 1.696 179.408 177.584 0.214 0.000 1.209 40 A CA 2.379 54.540 52.037 0.206 0.000 0.639 40 A CB -1.297 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 -0.640 119.658 120.200 0.163 0.000 2.204 41 E HA -0.212 4.137 4.350 -0.000 0.000 0.194 41 E C 1.952 178.630 176.600 0.130 0.000 0.989 41 E CA 1.286 57.763 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 0.972 120.928 119.950 0.011 0.000 2.147 42 F HA -0.249 4.278 4.527 -0.000 0.000 0.301 42 F C 1.829 177.525 175.800 -0.174 0.000 1.084 42 F CA 1.567 59.506 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 0.717 120.486 119.950 -0.300 0.000 2.206 43 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 43 F C 2.249 177.915 175.800 -0.224 0.000 1.090 43 F CA 1.545 59.320 58.000 -0.375 0.000 1.323 43 F CB -0.238 38.653 39.000 -0.183 0.000 1.028 43 F HN -0.023 nan 8.300 nan 0.000 0.492 44 E N -0.359 119.873 120.200 0.053 0.000 2.250 44 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 44 E C 1.469 178.061 176.600 -0.013 0.000 0.986 44 E CA 1.016 57.432 56.400 0.027 0.000 0.849 44 E CB 0.024 29.750 29.700 0.044 0.000 0.797 44 E HN 0.544 nan 8.360 nan 0.000 0.482 45 E N -0.176 120.009 120.200 -0.025 0.000 2.562 45 E HA 0.234 4.584 4.350 -0.000 0.000 0.214 45 E C 0.950 177.531 176.600 -0.032 0.000 0.979 45 E CA 0.187 56.576 56.400 -0.018 0.000 1.002 45 E CB 0.607 30.314 29.700 0.012 0.000 1.048 45 E HN 0.095 nan 8.360 nan 0.000 0.488 46 G N 1.679 110.412 108.800 -0.111 0.000 2.601 46 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.261 46 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.261 46 G C -0.554 174.416 174.900 0.117 0.000 1.289 46 G CA 0.063 45.106 45.100 -0.094 0.000 0.920 46 G HN 0.152 nan 8.290 nan 0.000 0.571 47 K N -0.842 119.650 120.400 0.153 0.000 2.395 47 K HA 0.633 4.953 4.320 -0.000 0.000 0.247 47 K C 0.029 176.717 176.600 0.148 0.000 0.973 47 K CA -1.084 55.302 56.287 0.164 0.000 0.828 47 K CB 1.597 34.203 32.500 0.177 0.000 1.272 47 K HN 0.424 nan 8.250 nan 0.000 0.439 48 M N 2.090 121.767 119.600 0.129 0.000 2.274 48 M HA 0.458 4.938 4.480 -0.000 0.000 0.344 48 M C -0.299 176.139 176.300 0.231 0.000 1.161 48 M CA -0.472 54.906 55.300 0.129 0.000 1.126 48 M CB -0.089 32.542 32.600 0.052 0.000 1.522 48 M HN 0.597 nan 8.290 nan 0.000 0.461 49 F N 0.088 120.018 119.950 -0.035 0.000 2.725 49 F HA 0.465 4.992 4.527 -0.000 0.000 0.309 49 F C -1.590 174.193 175.800 -0.029 0.000 1.132 49 F CA -1.429 56.557 58.000 -0.022 0.000 0.957 49 F CB 1.113 40.107 39.000 -0.010 0.000 1.286 49 F HN 0.555 nan 8.300 nan 0.000 0.440 50 D N 1.743 121.929 120.400 -0.356 0.000 2.280 50 D HA 0.466 5.106 4.640 -0.000 0.000 0.243 50 D C 0.916 176.978 176.300 -0.397 0.000 1.129 50 D CA -0.080 53.679 54.000 -0.401 0.000 0.848 50 D CB 1.792 42.515 40.800 -0.129 0.000 1.107 50 D HN 0.907 nan 8.370 nan 0.000 0.471 51 G N 2.197 110.705 108.800 -0.486 0.000 2.683 51 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.213 51 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.213 51 G C 1.466 176.440 174.900 0.124 0.000 1.142 51 G CA 0.371 45.465 45.100 -0.010 0.000 0.793 51 G HN 0.549 nan 8.290 nan 0.000 0.534 52 S N 1.218 116.931 115.700 0.022 0.000 2.414 52 S HA -0.212 4.258 4.470 -0.000 0.000 0.241 52 S C 1.954 176.592 174.600 0.063 0.000 1.079 52 S CA 2.096 60.324 58.200 0.046 0.000 1.087 52 S CB -0.330 62.872 63.200 0.004 0.000 0.927 52 S HN 0.298 nan 8.310 nan 0.000 0.456 53 S N 0.840 116.575 115.700 0.058 0.000 2.667 53 S HA 0.446 4.916 4.470 -0.000 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 -0.360 62.862 63.200 0.036 0.000 0.795 53 S HN 0.429 nan 8.310 nan 0.000 0.462 54 I N 0.890 121.469 120.570 0.014 0.000 2.646 54 I HA 0.417 4.586 4.170 -0.000 0.000 0.299 54 I C 0.695 176.719 176.117 -0.155 0.000 1.036 54 I CA -1.192 60.037 61.300 -0.118 0.000 1.074 54 I CB 1.744 39.609 38.000 -0.225 0.000 1.258 54 I HN 0.271 nan 8.210 nan 0.000 0.430 55 G N 2.861 111.524 108.800 -0.228 0.000 2.255 55 G HA2 0.323 4.282 3.960 -0.000 0.000 0.267 55 G HA3 0.323 4.282 3.960 -0.000 0.000 0.267 55 G C 0.957 175.793 174.900 -0.107 0.000 1.177 55 G CA 0.551 45.562 45.100 -0.149 0.000 1.027 55 G HN 1.194 nan 8.290 nan 0.000 0.437 56 G N 1.760 110.594 108.800 0.057 0.000 2.225 56 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.267 56 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.267 56 G C 0.566 175.765 174.900 0.499 0.000 1.024 56 G CA 0.682 45.909 45.100 0.211 0.000 0.784 56 G HN 0.696 nan 8.290 nan 0.000 0.507 57 W N -0.041 121.342 121.300 0.140 0.000 2.714 57 W HA 0.402 5.062 4.660 -0.000 0.000 0.353 57 W C 1.329 177.915 176.519 0.111 0.000 0.999 57 W CA -1.233 56.233 57.345 0.203 0.000 1.629 57 W CB 0.072 29.671 29.460 0.233 0.000 1.106 57 W HN 0.104 nan 8.180 nan 0.000 0.545 58 K N 0.712 121.294 120.400 0.303 0.000 2.544 58 K HA 0.165 4.485 4.320 -0.000 0.000 0.274 58 K C 0.823 177.504 176.600 0.135 0.000 0.962 58 K CA 1.911 58.296 56.287 0.163 0.000 0.946 58 K CB -0.115 32.455 32.500 0.115 0.000 0.905 58 K HN 0.201 nan 8.250 nan 0.000 0.521 59 G N 2.285 111.130 108.800 0.075 0.000 2.906 59 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.235 59 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.235 59 G C -0.171 174.735 174.900 0.010 0.000 3.666 59 G CA -0.692 44.432 45.100 0.041 0.000 0.647 59 G HN 0.614 nan 8.290 nan 0.000 0.417 60 I N 0.514 121.092 120.570 0.014 0.000 3.496 60 I HA 0.106 4.276 4.170 -0.000 0.000 0.301 60 I C 0.870 176.981 176.117 -0.010 0.000 1.217 60 I CA 0.644 61.944 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 -0.555 118.135 118.700 -0.017 0.000 2.496 61 N HA -0.054 4.686 4.740 -0.000 0.000 0.262 61 N C 1.365 176.851 175.510 -0.039 0.000 0.981 61 N CA -0.037 52.999 53.050 -0.023 0.000 0.903 61 N CB 0.010 38.489 38.487 -0.012 0.000 1.737 61 N HN 0.293 nan 8.380 nan 0.000 0.715 62 E N 1.159 121.332 120.200 -0.045 0.000 2.372 62 E HA 0.078 4.428 4.350 -0.000 0.000 0.201 62 E C 0.035 176.564 176.600 -0.120 0.000 0.938 62 E CA 0.461 56.820 56.400 -0.069 0.000 0.944 62 E CB 0.015 29.685 29.700 -0.051 0.000 0.937 62 E HN 0.185 nan 8.360 nan 0.000 0.495 63 S N 1.663 117.285 115.700 -0.130 0.000 4.053 63 S HA 0.063 4.533 4.470 -0.000 0.000 0.184 63 S C -0.159 174.267 174.600 -0.291 0.000 1.324 63 S CA -0.376 57.690 58.200 -0.224 0.000 0.956 63 S CB -0.533 62.578 63.200 -0.148 0.000 1.503 63 S HN 0.071 nan 8.310 nan 0.000 0.440 64 D N 2.335 122.564 120.400 -0.285 0.000 2.485 64 D HA 0.405 5.045 4.640 -0.000 0.000 0.229 64 D C -0.359 175.722 176.300 -0.366 0.000 1.101 64 D CA -0.225 53.585 54.000 -0.316 0.000 0.906 64 D CB 0.652 41.335 40.800 -0.195 0.000 1.019 64 D HN 0.379 nan 8.370 nan 0.000 0.516 65 M N 1.023 120.285 119.600 -0.563 0.000 2.513 65 M HA 0.351 4.831 4.480 -0.000 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 4.549 4.120 -0.000 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 5.216 126.499 121.223 0.099 0.000 2.261 67 L HA 0.465 4.804 4.340 -0.000 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 1.149 43.140 42.059 -0.114 0.000 1.191 67 L HN 0.623 nan 8.230 nan 0.000 0.431 68 M N 8.337 127.895 119.600 -0.070 0.000 2.080 68 M HA 0.409 4.889 4.480 -0.000 0.000 0.350 68 M C -2.371 173.865 176.300 -0.106 0.000 1.143 68 M CA -2.623 52.617 55.300 -0.101 0.000 1.064 68 M CB 0.770 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 -0.984 176.312 177.300 -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 31.836 31.700 -0.602 0.000 0.838 70 D N 2.255 122.699 120.400 0.074 0.000 2.464 70 D HA 0.290 4.930 4.640 -0.000 0.000 0.243 70 D C 1.296 177.693 176.300 0.161 0.000 1.104 70 D CA -0.783 53.278 54.000 0.102 0.000 0.883 70 D CB 0.759 41.599 40.800 0.067 0.000 1.050 70 D HN 0.247 nan 8.370 nan 0.000 0.524 71 A N 2.942 125.892 122.820 0.217 0.000 2.009 71 A HA -0.264 4.056 4.320 -0.000 0.000 0.222 71 A C 2.140 179.799 177.584 0.125 0.000 1.175 71 A CA 2.445 54.584 52.037 0.170 0.000 0.651 71 A CB -0.505 18.445 19.000 -0.083 0.000 0.815 71 A HN 0.617 nan 8.150 nan 0.000 0.459 72 S N -0.405 115.356 115.700 0.102 0.000 2.387 72 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 72 S C 1.914 176.580 174.600 0.110 0.000 1.026 72 S CA 1.831 60.093 58.200 0.103 0.000 0.972 72 S CB -1.497 61.744 63.200 0.068 0.000 0.814 72 S HN 0.923 nan 8.310 nan 0.000 0.477 73 T N 0.458 115.071 114.554 0.099 0.000 3.098 73 T HA 0.315 4.665 4.350 -0.000 0.000 0.266 73 T C 0.742 175.488 174.700 0.077 0.000 1.145 73 T CA 0.408 62.559 62.100 0.085 0.000 1.092 73 T CB -0.899 68.018 68.868 0.081 0.000 0.908 73 T HN 0.655 nan 8.240 nan 0.000 0.526 74 A N 0.952 123.826 122.820 0.090 0.000 2.548 74 A HA 0.536 4.856 4.320 -0.000 0.000 0.247 74 A C 0.020 177.620 177.584 0.027 0.000 1.067 74 A CA -0.239 51.832 52.037 0.057 0.000 0.757 74 A CB -0.080 18.944 19.000 0.040 0.000 0.996 74 A HN 0.808 nan 8.150 nan 0.000 0.504 75 V N 4.969 124.879 119.914 -0.006 0.000 3.023 75 V HA 0.293 4.413 4.120 -0.000 0.000 0.294 75 V C -0.745 175.294 176.094 -0.092 0.000 1.324 75 V CA -1.010 61.265 62.300 -0.041 0.000 0.979 75 V CB 1.713 33.521 31.823 -0.024 0.000 1.093 75 V HN 0.806 nan 8.190 nan 0.000 0.434 76 I N 4.128 124.604 120.570 -0.157 0.000 2.815 76 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 76 I C 0.617 176.617 176.117 -0.194 0.000 1.209 76 I CA 0.638 61.815 61.300 -0.206 0.000 1.431 76 I CB 0.265 38.056 38.000 -0.348 0.000 1.351 76 I HN 0.705 nan 8.210 nan 0.000 0.585 77 D N 8.815 129.095 120.400 -0.201 0.000 2.295 77 D HA 0.172 4.811 4.640 -0.000 0.000 0.248 77 D C -1.688 174.427 176.300 -0.309 0.000 1.154 77 D CA -1.397 52.415 54.000 -0.314 0.000 0.857 77 D CB 2.007 42.455 40.800 -0.587 0.000 1.117 77 D HN 0.302 nan 8.370 nan 0.000 0.468 78 P HA 0.061 nan 4.420 nan 0.000 0.255 78 P C 0.630 177.634 177.300 -0.493 0.000 1.248 78 P CA 0.161 62.958 63.100 -0.506 0.000 0.807 78 P CB 0.114 31.416 31.700 -0.664 0.000 1.150 79 F N -1.156 118.735 119.950 -0.099 0.000 2.553 79 F HA 0.279 4.805 4.527 -0.000 0.000 0.282 79 F C 1.507 177.411 175.800 0.173 0.000 1.089 79 F CA -0.615 57.379 58.000 -0.010 0.000 1.411 79 F CB -0.880 38.074 39.000 -0.078 0.000 1.125 79 F HN -0.280 nan 8.300 nan 0.000 0.610 80 F N 0.600 120.667 119.950 0.195 0.000 2.563 80 F HA 0.178 4.705 4.527 -0.000 0.000 0.363 80 F C 1.590 177.438 175.800 0.080 0.000 1.123 80 F CA -0.421 57.646 58.000 0.111 0.000 1.307 80 F CB 0.713 39.761 39.000 0.079 0.000 1.115 80 F HN -0.001 nan 8.300 nan 0.000 0.592 81 A N 2.531 125.500 122.820 0.247 0.000 1.898 81 A HA -0.111 4.208 4.320 -0.000 0.000 0.216 81 A C 0.162 177.835 177.584 0.149 0.000 1.181 81 A CA 0.979 53.107 52.037 0.151 0.000 0.620 81 A CB -0.580 18.475 19.000 0.091 0.000 0.819 81 A HN 0.766 nan 8.150 nan 0.000 0.442 82 D N -0.575 119.927 120.400 0.169 0.000 2.177 82 D HA 0.398 5.037 4.640 -0.000 0.000 0.247 82 D C -0.263 176.186 176.300 0.248 0.000 1.063 82 D CA -0.178 53.948 54.000 0.211 0.000 0.867 82 D CB 1.202 42.182 40.800 0.300 0.000 1.168 82 D HN 0.022 nan 8.370 nan 0.000 0.445 83 S N 1.457 117.271 115.700 0.190 0.000 2.752 83 S HA 0.155 4.624 4.470 -0.000 0.000 0.329 83 S C -0.143 174.573 174.600 0.193 0.000 1.204 83 S CA -0.126 58.166 58.200 0.153 0.000 1.252 83 S CB -0.788 62.477 63.200 0.109 0.000 1.053 83 S HN 0.485 nan 8.310 nan 0.000 0.533 84 T N 4.322 119.002 114.554 0.211 0.000 2.863 84 T HA 0.603 4.953 4.350 -0.000 0.000 0.285 84 T C -0.791 173.974 174.700 0.108 0.000 1.009 84 T CA -0.996 61.249 62.100 0.242 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 4.597 125.875 121.223 0.091 0.000 2.295 85 L HA 0.667 5.006 4.340 -0.000 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 0.639 42.717 42.059 0.032 0.000 1.214 85 L HN 0.724 nan 8.230 nan 0.000 0.426 86 I N 5.900 126.476 120.570 0.010 0.000 2.428 86 I HA 0.410 4.580 4.170 -0.000 0.000 0.296 86 I C -0.445 175.697 176.117 0.041 0.000 0.985 86 I CA -0.316 60.990 61.300 0.011 0.000 1.260 86 I CB 1.259 39.217 38.000 -0.071 0.000 1.389 86 I HN 0.471 nan 8.210 nan 0.000 0.484 87 I N 5.087 125.698 120.570 0.068 0.000 2.534 87 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 87 I C -0.255 175.915 176.117 0.089 0.000 1.094 87 I CA -0.626 60.731 61.300 0.095 0.000 1.055 87 I CB 1.975 40.060 38.000 0.142 0.000 1.225 87 I HN 0.545 nan 8.210 nan 0.000 0.435 88 R N 4.514 125.062 120.500 0.080 0.000 2.491 88 R HA 0.497 4.837 4.340 -0.000 0.000 0.283 88 R C -1.087 175.266 176.300 0.088 0.000 1.072 88 R CA 0.218 56.370 56.100 0.087 0.000 1.048 88 R CB 0.661 31.011 30.300 0.084 0.000 0.983 88 R HN 0.698 nan 8.270 nan 0.000 0.450 89 C N 2.246 121.611 119.300 0.107 0.000 2.719 89 C HA 0.531 4.991 4.460 -0.000 0.000 0.327 89 C C -0.858 174.158 174.990 0.044 0.000 1.238 89 C CA -0.804 58.250 59.018 0.060 0.000 1.727 89 C CB 1.921 29.689 27.740 0.046 0.000 2.256 89 C HN 0.769 nan 8.230 nan 0.000 0.489 90 D N 0.998 121.390 120.400 -0.014 0.000 2.252 90 D HA 0.419 5.059 4.640 -0.000 0.000 0.245 90 D C -0.792 175.466 176.300 -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 2.811 123.330 120.570 -0.085 0.000 2.297 91 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 91 I C 0.325 176.390 176.117 -0.086 0.000 1.033 91 I CA -0.248 60.986 61.300 -0.110 0.000 1.253 91 I CB 0.327 38.213 38.000 -0.190 0.000 1.396 91 I HN 0.144 nan 8.210 nan 0.000 0.476 92 L N 4.322 125.496 121.223 -0.083 0.000 2.334 92 L HA 0.459 4.799 4.340 -0.000 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 1.510 43.533 42.059 -0.059 0.000 1.271 92 L HN 0.416 nan 8.230 nan 0.000 0.443 93 E N 3.549 123.688 120.200 -0.102 0.000 2.316 93 E HA 0.179 4.529 4.350 -0.000 0.000 0.275 93 E C -2.324 174.210 176.600 -0.110 0.000 1.029 93 E CA -1.727 54.593 56.400 -0.133 0.000 0.871 93 E CB 0.762 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 0.971 64.014 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 3.252 112.023 108.800 -0.048 0.000 4.754 95 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.222 95 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.222 95 G C 1.345 176.226 174.900 -0.032 0.000 1.377 95 G CA 1.169 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 4.353 4.350 -0.000 0.000 0.268 96 T C 1.669 176.351 174.700 -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 68.595 68.868 -0.031 0.000 0.862 96 T HN 1.657 nan 8.240 nan 0.000 0.438 97 L N 0.994 122.194 121.223 -0.038 0.000 4.040 97 L HA -0.140 4.200 4.340 -0.000 0.000 0.410 97 L C 1.403 178.254 176.870 -0.032 0.000 1.187 97 L CA 1.301 56.119 54.840 -0.037 0.000 0.956 97 L CB -1.696 40.345 42.059 -0.030 0.000 2.022 97 L HN 0.748 nan 8.230 nan 0.000 0.897 98 Q N -0.019 119.762 119.800 -0.031 0.000 2.247 98 Q HA 0.486 4.825 4.340 -0.000 0.000 0.211 98 Q C 0.786 176.764 176.000 -0.036 0.000 0.861 98 Q CA 1.072 56.858 55.803 -0.029 0.000 0.949 98 Q CB 1.112 29.835 28.738 -0.023 0.000 1.115 98 Q HN 0.914 nan 8.270 nan 0.000 0.507 99 G N 1.513 110.291 108.800 -0.036 0.000 3.305 99 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.649 99 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.649 99 G C -1.509 173.379 174.900 -0.020 0.000 1.255 99 G CA -0.704 44.371 45.100 -0.042 0.000 1.137 99 G HN 0.194 nan 8.290 nan 0.000 0.535 100 Y N 2.636 122.815 120.300 -0.202 0.000 2.717 100 Y HA 0.166 4.716 4.550 -0.000 0.000 0.330 100 Y C 1.482 177.230 175.900 -0.253 0.000 1.217 100 Y CA 0.461 58.406 58.100 -0.258 0.000 1.506 100 Y CB 0.795 39.023 38.460 -0.386 0.000 1.268 100 Y HN 0.642 nan 8.280 nan 0.000 0.561 101 D N 3.634 123.774 120.400 -0.433 0.000 2.182 101 D HA -0.174 4.465 4.640 -0.000 0.000 0.201 101 D C 1.653 177.543 176.300 -0.682 0.000 0.986 101 D CA 1.687 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 0.109 4.448 4.340 -0.000 0.000 0.212 102 R C -0.179 175.771 176.300 -0.583 0.000 0.897 102 R CA -0.116 55.439 56.100 -0.909 0.000 1.056 102 R CB 0.368 30.110 30.300 -0.930 0.000 1.046 102 R HN -0.013 nan 8.270 nan 0.000 0.513 103 D N 1.074 121.119 120.400 -0.592 0.000 2.342 103 D HA 0.026 4.665 4.640 -0.000 0.000 0.260 103 D C -1.728 174.465 176.300 -0.180 0.000 1.278 103 D CA -2.177 51.676 54.000 -0.244 0.000 0.910 103 D CB 1.284 41.973 40.800 -0.186 0.000 1.079 103 D HN -0.100 nan 8.370 nan 0.000 0.496 104 P HA -0.160 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 1.000 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 -0.761 119.438 120.500 -0.501 0.000 2.090 105 R HA -0.035 4.305 4.340 -0.000 0.000 0.228 105 R C 2.218 178.323 176.300 -0.325 0.000 1.110 105 R CA 1.455 57.139 56.100 -0.694 0.000 0.973 105 R CB -0.473 29.453 30.300 -0.624 0.000 0.869 105 R HN 0.086 nan 8.270 nan 0.000 0.440 106 S N 0.734 116.289 115.700 -0.242 0.000 2.356 106 S HA -0.083 4.387 4.470 -0.000 0.000 0.223 106 S C 1.847 176.326 174.600 -0.202 0.000 1.032 106 S CA 1.180 59.270 58.200 -0.183 0.000 1.005 106 S CB -0.126 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 1.633 122.036 120.570 -0.278 0.000 2.264 107 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 107 I C 2.637 178.604 176.117 -0.249 0.000 1.111 107 I CA 1.194 62.269 61.300 -0.376 0.000 1.382 107 I CB -0.527 37.115 38.000 -0.596 0.000 1.060 107 I HN 0.267 nan 8.210 nan 0.000 0.418 108 A N 0.851 123.583 122.820 -0.146 0.000 1.898 108 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 108 A C 2.329 179.919 177.584 0.009 0.000 1.181 108 A CA 1.494 53.527 52.037 -0.007 0.000 0.620 108 A CB -0.364 18.705 19.000 0.116 0.000 0.819 108 A HN 0.317 nan 8.150 nan 0.000 0.442 109 K N -0.555 119.827 120.400 -0.030 0.000 2.057 109 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 109 K C 2.316 178.921 176.600 0.007 0.000 1.050 109 K CA 1.279 57.566 56.287 0.000 0.000 0.935 109 K CB -0.183 32.303 32.500 -0.023 0.000 0.715 109 K HN 0.370 nan 8.250 nan 0.000 0.439 110 R N 0.484 120.961 120.500 -0.038 0.000 2.096 110 R HA -0.162 4.177 4.340 -0.000 0.000 0.240 110 R C 2.413 178.734 176.300 0.035 0.000 1.139 110 R CA 1.575 57.661 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 1.216 124.044 122.820 0.013 0.000 1.940 111 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 111 A C 1.917 179.604 177.584 0.172 0.000 1.176 111 A CA 1.393 53.475 52.037 0.076 0.000 0.631 111 A CB -0.322 18.726 19.000 0.080 0.000 0.814 111 A HN 0.321 nan 8.150 nan 0.000 0.446 112 E N -0.245 120.040 120.200 0.142 0.000 2.150 112 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 112 E C 1.268 177.958 176.600 0.150 0.000 0.985 112 E CA 1.078 57.572 56.400 0.158 0.000 0.814 112 E CB -0.191 29.586 29.700 0.128 0.000 0.752 112 E HN 0.571 nan 8.360 nan 0.000 0.466 113 D N 0.398 120.877 120.400 0.131 0.000 2.084 113 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 113 D C 1.781 178.172 176.300 0.151 0.000 0.985 113 D CA 0.914 54.982 54.000 0.114 0.000 0.826 113 D CB -0.528 40.324 40.800 0.087 0.000 0.978 113 D HN 0.194 nan 8.370 nan 0.000 0.456 114 Y N 1.539 121.868 120.300 0.050 0.000 2.384 114 Y HA -0.167 4.383 4.550 -0.000 0.000 0.289 114 Y C 2.073 178.019 175.900 0.076 0.000 1.152 114 Y CA 0.928 59.062 58.100 0.057 0.000 1.258 114 Y CB -0.153 38.343 38.460 0.059 0.000 0.979 114 Y HN -0.040 nan 8.280 nan 0.000 0.549 115 L N 0.040 121.428 121.223 0.274 0.000 2.044 115 L HA -0.183 4.157 4.340 -0.000 0.000 0.205 115 L C 2.325 179.245 176.870 0.083 0.000 1.075 115 L CA 1.752 56.716 54.840 0.207 0.000 0.747 115 L CB -0.476 41.720 42.059 0.229 0.000 0.903 115 L HN 0.237 nan 8.230 nan 0.000 0.435 116 R N -0.558 119.987 120.500 0.075 0.000 2.115 116 R HA -0.099 4.241 4.340 -0.000 0.000 0.230 116 R C 2.264 178.562 176.300 -0.004 0.000 1.111 116 R CA 1.138 57.262 56.100 0.040 0.000 0.976 116 R CB -0.218 30.110 30.300 0.047 0.000 0.870 116 R HN 0.464 nan 8.270 nan 0.000 0.445 117 A N 0.703 123.501 122.820 -0.036 0.000 1.877 117 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 117 A C 2.137 179.633 177.584 -0.147 0.000 1.186 117 A CA 2.018 54.001 52.037 -0.090 0.000 0.620 117 A CB -0.894 18.038 19.000 -0.113 0.000 0.822 117 A HN 0.472 nan 8.150 nan 0.000 0.443 118 T N -3.413 110.999 114.554 -0.236 0.000 3.163 118 T HA 0.309 4.659 4.350 -0.000 0.000 0.260 118 T C 1.512 176.166 174.700 -0.077 0.000 1.156 118 T CA 1.127 63.104 62.100 -0.205 0.000 1.072 118 T CB -0.569 68.151 68.868 -0.247 0.000 0.937 118 T HN 1.711 nan 8.240 nan 0.000 0.528 119 G N 1.525 110.299 108.800 -0.043 0.000 2.216 119 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.269 119 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.269 119 G C 0.880 175.794 174.900 0.023 0.000 0.981 119 G CA 0.630 45.727 45.100 -0.004 0.000 0.658 119 G HN 0.622 nan 8.290 nan 0.000 0.539 120 I N 0.256 120.847 120.570 0.035 0.000 2.208 120 I HA 0.142 4.312 4.170 -0.000 0.000 0.245 120 I C 1.633 177.807 176.117 0.096 0.000 1.097 120 I CA 1.631 62.977 61.300 0.077 0.000 1.363 120 I CB -0.364 37.704 38.000 0.114 0.000 1.051 120 I HN 0.654 nan 8.210 nan 0.000 0.413 121 A N 0.431 123.307 122.820 0.094 0.000 2.599 121 A HA 0.402 4.721 4.320 -0.000 0.000 0.290 121 A C -0.717 176.913 177.584 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 0.193 nan 8.150 nan 0.000 0.419 122 D N -0.978 119.461 120.400 0.065 0.000 2.407 122 D HA 0.263 4.902 4.640 -0.000 0.000 0.208 122 D C 0.330 176.673 176.300 0.070 0.000 1.083 122 D CA 1.039 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 -2.141 112.456 114.554 0.072 0.000 3.012 123 T HA 0.557 4.906 4.350 -0.000 0.000 0.330 123 T C -0.802 173.941 174.700 0.071 0.000 1.321 123 T CA -0.965 61.184 62.100 0.083 0.000 1.067 123 T CB 1.709 70.622 68.868 0.076 0.000 1.235 123 T HN -0.087 nan 8.240 nan 0.000 0.479 124 V N 2.571 122.557 119.914 0.119 0.000 2.532 124 V HA 0.671 4.790 4.120 -0.000 0.000 0.295 124 V C -0.731 175.438 176.094 0.125 0.000 1.041 124 V CA -0.952 61.416 62.300 0.114 0.000 0.926 124 V CB 1.341 33.341 31.823 0.294 0.000 0.992 124 V HN 0.772 nan 8.190 nan 0.000 0.457 125 L N 4.565 125.752 121.223 -0.059 0.000 2.333 125 L HA 0.632 4.972 4.340 -0.000 0.000 0.280 125 L C -0.786 175.987 176.870 -0.162 0.000 1.004 125 L CA -0.260 54.567 54.840 -0.023 0.000 0.820 125 L CB 1.127 43.069 42.059 -0.195 0.000 1.247 125 L HN 0.482 nan 8.230 nan 0.000 0.416 126 F N 1.146 121.060 119.950 -0.059 0.000 2.507 126 F HA 0.717 5.244 4.527 -0.000 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 4.269 113.110 108.800 0.069 0.000 3.171 127 G HA2 0.589 4.549 3.960 -0.000 0.000 0.305 127 G HA3 0.589 4.549 3.960 -0.000 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 0.069 0.000 1.042 129 E N 2.781 122.905 120.200 -0.126 0.000 2.546 129 E HA 0.263 4.613 4.350 -0.000 0.000 0.227 129 E C -2.294 174.208 176.600 -0.163 0.000 1.009 129 E CA -1.892 54.411 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 -0.576 176.833 177.300 0.183 0.000 1.363 130 P CA -0.232 62.848 63.100 -0.034 0.000 0.837 130 P CB 0.783 32.344 31.700 -0.232 0.000 0.981 131 E N 2.892 123.157 120.200 0.109 0.000 2.314 131 E HA 0.620 4.970 4.350 -0.000 0.000 0.262 131 E C -0.222 176.461 176.600 0.138 0.000 1.093 131 E CA -0.400 55.987 56.400 -0.022 0.000 0.908 131 E CB 0.572 30.168 29.700 -0.173 0.000 1.091 131 E HN 0.449 nan 8.360 nan 0.000 0.425 132 F N -1.449 118.348 119.950 -0.255 0.000 2.817 132 F HA 0.591 5.118 4.527 -0.000 0.000 0.317 132 F C -1.662 173.829 175.800 -0.516 0.000 1.168 132 F CA -1.274 56.480 58.000 -0.409 0.000 0.911 132 F CB 0.863 39.344 39.000 -0.864 0.000 1.337 132 F HN 0.238 nan 8.300 nan 0.000 0.464 133 F N 1.228 121.084 119.950 -0.157 0.000 2.561 133 F HA 0.759 5.286 4.527 -0.000 0.000 0.321 133 F C -0.740 174.733 175.800 -0.545 0.000 1.065 133 F CA -0.959 56.794 58.000 -0.412 0.000 0.934 133 F CB 2.249 40.879 39.000 -0.616 0.000 1.215 133 F HN 0.355 nan 8.300 nan 0.000 0.471 134 L N 3.416 124.420 121.223 -0.364 0.000 2.372 134 L HA 0.481 4.821 4.340 -0.000 0.000 0.273 134 L C -1.121 175.604 176.870 -0.241 0.000 0.989 134 L CA -0.285 54.382 54.840 -0.288 0.000 0.841 134 L CB 0.955 42.959 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 4.950 4.527 -0.000 0.000 0.346 135 F C 0.901 176.766 175.800 0.109 0.000 1.072 135 F CA -0.785 57.300 58.000 0.141 0.000 1.033 135 F CB 1.453 40.541 39.000 0.147 0.000 1.324 135 F HN 0.360 nan 8.300 nan 0.000 0.491 136 D N -0.807 119.798 120.400 0.341 0.000 2.470 136 D HA 0.065 4.704 4.640 -0.000 0.000 0.238 136 D C -0.727 175.679 176.300 0.176 0.000 1.054 136 D CA 0.838 54.961 54.000 0.204 0.000 0.896 136 D CB 0.510 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 5.026 4.640 -0.000 0.000 0.220 137 D C -1.797 174.568 176.300 0.108 0.000 1.267 137 D CA -0.651 53.427 54.000 0.130 0.000 0.884 137 D CB 1.933 42.787 40.800 0.090 0.000 1.667 137 D HN -0.207 nan 8.370 nan 0.000 0.536 138 I N 2.848 123.476 120.570 0.097 0.000 2.512 138 I HA 0.533 4.702 4.170 -0.000 0.000 0.287 138 I C -1.542 174.597 176.117 0.036 0.000 1.069 138 I CA -0.253 61.101 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 6.979 127.491 120.500 0.021 0.000 2.744 139 R HA 0.858 5.198 4.340 -0.000 0.000 0.279 139 R C -1.599 174.681 176.300 -0.034 0.000 0.977 139 R CA -0.692 55.347 56.100 -0.100 0.000 0.906 139 R CB 2.262 32.553 30.300 -0.015 0.000 1.197 139 R HN 0.574 nan 8.270 nan 0.000 0.463 140 F N -1.837 118.010 119.950 -0.171 0.000 2.807 140 F HA 0.813 5.339 4.527 -0.000 0.000 0.316 140 F C -0.843 174.639 175.800 -0.529 0.000 1.162 140 F CA -0.976 56.718 58.000 -0.509 0.000 0.910 140 F CB 1.385 40.211 39.000 -0.289 0.000 1.314 140 F HN 0.731 nan 8.300 nan 0.000 0.454 141 G N -0.185 108.397 108.800 -0.363 0.000 2.355 141 G HA2 0.764 4.723 3.960 -0.000 0.000 0.296 141 G HA3 0.764 4.723 3.960 -0.000 0.000 0.296 141 G C -2.519 172.358 174.900 -0.038 0.000 1.507 141 G CA -0.274 44.773 45.100 -0.087 0.000 0.823 141 G HN 1.800 nan 8.290 nan 0.000 0.569 142 A N -0.271 122.574 122.820 0.041 0.000 2.427 142 A HA 0.988 5.308 4.320 -0.000 0.000 0.298 142 A C -0.150 177.463 177.584 0.049 0.000 1.036 142 A CA 0.289 52.352 52.037 0.044 0.000 0.701 142 A CB 1.691 20.709 19.000 0.031 0.000 1.250 142 A HN 2.301 nan 8.150 nan 0.000 0.412 143 S N 1.653 117.382 115.700 0.048 0.000 2.720 143 S HA 0.551 5.021 4.470 -0.000 0.000 0.287 143 S C 0.909 175.531 174.600 0.037 0.000 1.168 143 S CA 0.018 58.241 58.200 0.038 0.000 0.832 143 S CB 0.810 64.030 63.200 0.034 0.000 1.166 143 S HN 1.411 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 4.057 4.170 -0.000 0.000 0.248 144 I C 1.987 178.127 176.117 0.038 0.000 1.115 144 I CA 2.246 63.569 61.300 0.038 0.000 1.392 144 I CB -0.301 37.718 38.000 0.032 0.000 1.065 144 I HN 0.819 nan 8.210 nan 0.000 0.418 145 S N -0.212 115.500 115.700 0.021 0.000 2.561 145 S HA 0.377 4.846 4.470 -0.000 0.000 0.225 145 S C 0.759 175.341 174.600 -0.029 0.000 0.977 145 S CA 0.154 58.355 58.200 0.002 0.000 0.926 145 S CB 0.055 63.249 63.200 -0.010 0.000 0.769 145 S HN 0.708 nan 8.310 nan 0.000 0.533 146 G N 0.077 108.870 108.800 -0.012 0.000 2.323 146 G HA2 0.471 4.431 3.960 -0.000 0.000 0.291 146 G HA3 0.471 4.431 3.960 -0.000 0.000 0.291 146 G C -1.360 173.552 174.900 0.021 0.000 1.278 146 G CA -0.241 44.834 45.100 -0.042 0.000 0.860 146 G HN 1.079 nan 8.290 nan 0.000 0.504 147 S N -0.799 114.918 115.700 0.029 0.000 2.587 147 S HA 0.885 5.355 4.470 -0.000 0.000 0.269 147 S C -1.039 173.633 174.600 0.121 0.000 1.154 147 S CA -0.008 58.235 58.200 0.071 0.000 0.824 147 S CB 2.270 65.475 63.200 0.008 0.000 1.118 147 S HN 2.405 nan 8.310 nan 0.000 0.462 148 H N -1.487 117.564 119.070 -0.032 0.000 2.904 148 H HA 0.795 5.351 4.556 -0.000 0.000 0.290 148 H C -2.129 173.208 175.328 0.015 0.000 1.437 148 H CA -0.703 55.319 56.048 -0.044 0.000 1.147 148 H CB 0.840 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 0.164 120.070 119.914 -0.013 0.000 2.969 149 V HA 0.771 4.890 4.120 -0.000 0.000 0.304 149 V C -1.516 174.586 176.094 0.014 0.000 1.192 149 V CA 0.195 62.487 62.300 -0.014 0.000 0.962 149 V CB 1.452 33.237 31.823 -0.063 0.000 1.045 149 V HN 1.407 nan 8.190 nan 0.000 0.428 150 A N 7.300 130.129 122.820 0.015 0.000 2.402 150 A HA 0.869 5.189 4.320 -0.000 0.000 0.291 150 A C -1.149 176.364 177.584 -0.117 0.000 1.051 150 A CA -0.476 51.523 52.037 -0.064 0.000 0.716 150 A CB 1.120 20.114 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 2.525 151 I HA 0.594 4.764 4.170 -0.000 0.000 0.301 151 I C -0.847 175.210 176.117 -0.100 0.000 0.992 151 I CA -0.584 60.526 61.300 -0.315 0.000 1.162 151 I CB 2.155 39.812 38.000 -0.573 0.000 1.332 151 I HN 0.557 nan 8.210 nan 0.000 0.458 152 D N 3.076 123.513 120.400 0.062 0.000 2.937 152 D HA 0.393 5.033 4.640 -0.000 0.000 0.215 152 D C -1.884 174.624 176.300 0.347 0.000 1.274 152 D CA -0.249 53.973 54.000 0.371 0.000 0.869 152 D CB 2.493 43.460 40.800 0.278 0.000 1.675 152 D HN 0.527 nan 8.370 nan 0.000 0.538 153 D N 1.717 122.331 120.400 0.356 0.000 2.596 153 D HA 0.260 4.900 4.640 -0.000 0.000 0.234 153 D C 0.687 177.043 176.300 0.092 0.000 1.181 153 D CA -0.648 53.503 54.000 0.252 0.000 0.856 153 D CB 1.858 42.858 40.800 0.333 0.000 1.498 153 D HN 0.235 nan 8.370 nan 0.000 0.446 154 I N 1.393 122.021 120.570 0.097 0.000 2.454 154 I HA -0.083 4.086 4.170 -0.000 0.000 0.254 154 I C 1.369 177.447 176.117 -0.066 0.000 1.156 154 I CA 1.683 63.008 61.300 0.042 0.000 1.433 154 I CB 0.036 38.053 38.000 0.029 0.000 1.082 154 I HN 0.475 nan 8.210 nan 0.000 0.432 155 E N 0.436 120.599 120.200 -0.062 0.000 2.371 155 E HA 0.085 4.434 4.350 -0.000 0.000 0.194 155 E C 1.204 177.642 176.600 -0.269 0.000 1.012 155 E CA 0.353 56.691 56.400 -0.103 0.000 0.860 155 E CB -0.238 29.456 29.700 -0.010 0.000 0.811 155 E HN 0.576 nan 8.360 nan 0.000 0.502 156 G N 1.059 109.538 108.800 -0.535 0.000 2.202 156 G HA2 0.046 4.006 3.960 -0.000 0.000 0.251 156 G HA3 0.046 4.006 3.960 -0.000 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 -1.350 0.000 0.943 156 G HN 0.190 nan 8.290 nan 0.000 0.465 157 A N 3.294 125.770 122.820 -0.573 0.000 1.986 157 A HA -0.164 4.155 4.320 -0.000 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 1.168 nan 8.150 nan 0.000 0.451 158 W N 0.011 121.348 121.300 0.062 0.000 2.421 158 W HA -0.056 4.604 4.660 -0.000 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 28.739 29.460 0.040 0.000 1.121 158 W HN 0.183 nan 8.180 nan 0.000 0.579 159 N N 1.096 119.711 118.700 -0.142 0.000 2.521 159 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 159 N C 1.708 177.258 175.510 0.068 0.000 1.146 159 N CA 1.296 54.360 53.050 0.024 0.000 0.893 159 N CB -0.380 38.104 38.487 -0.005 0.000 0.975 159 N HN 0.453 nan 8.380 nan 0.000 0.451 160 S N -0.428 115.286 115.700 0.024 0.000 2.419 160 S HA -0.135 4.334 4.470 -0.000 0.000 0.233 160 S C 1.965 176.595 174.600 0.049 0.000 1.016 160 S CA 1.354 59.565 58.200 0.018 0.000 0.974 160 S CB -0.295 62.913 63.200 0.014 0.000 0.786 160 S HN 0.380 nan 8.310 nan 0.000 0.492 161 S N 0.192 115.939 115.700 0.079 0.000 2.492 161 S HA 0.144 4.614 4.470 -0.000 0.000 0.218 161 S C 0.744 175.395 174.600 0.085 0.000 1.016 161 S CA -0.128 58.117 58.200 0.075 0.000 0.916 161 S CB -0.824 62.422 63.200 0.076 0.000 0.791 161 S HN 0.370 nan 8.310 nan 0.000 0.513 162 T N 3.803 118.426 114.554 0.115 0.000 2.934 162 T HA 0.141 4.491 4.350 -0.000 0.000 0.306 162 T C -0.076 174.680 174.700 0.094 0.000 1.042 162 T CA 0.329 62.475 62.100 0.078 0.000 1.145 162 T CB 0.327 69.240 68.868 0.074 0.000 0.982 162 T HN 0.312 nan 8.240 nan 0.000 0.544 163 K N 2.658 123.050 120.400 -0.014 0.000 2.205 163 K HA 0.342 4.662 4.320 -0.000 0.000 0.279 163 K C -0.861 175.697 176.600 -0.070 0.000 1.027 163 K CA -0.263 56.037 56.287 0.022 0.000 0.932 163 K CB 0.807 33.305 32.500 -0.003 0.000 1.032 163 K HN 0.560 nan 8.250 nan 0.000 0.466 164 Y N 0.639 120.940 120.300 0.000 0.000 2.562 164 Y HA 0.043 4.592 4.550 -0.000 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 1.745 122.037 120.200 0.153 0.000 2.048 165 E HA -0.173 4.177 4.350 -0.000 0.000 0.202 165 E C 1.448 178.097 176.600 0.081 0.000 1.021 165 E CA 1.753 58.205 56.400 0.086 0.000 0.825 165 E CB -0.383 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 -0.581 108.275 108.800 0.094 0.000 3.609 166 G HA2 0.425 4.385 3.960 -0.000 0.000 0.280 166 G HA3 0.425 4.385 3.960 -0.000 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 3.782 3.960 -0.000 0.000 0.686 167 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.686 167 G C -0.643 174.275 174.900 0.030 0.000 1.201 167 G CA -0.691 44.443 45.100 0.057 0.000 0.768 167 G HN 0.498 nan 8.290 nan 0.000 0.629 168 N N 0.788 119.505 118.700 0.029 0.000 2.408 168 N HA 0.275 5.015 4.740 -0.000 0.000 0.257 168 N C 1.179 176.601 175.510 -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 0.439 nan 8.380 nan 0.000 0.490 169 K N 2.409 122.670 120.400 -0.231 0.000 2.444 169 K HA 0.131 4.451 4.320 -0.000 0.000 0.193 169 K C 1.078 177.498 176.600 -0.300 0.000 1.024 169 K CA 0.260 56.428 56.287 -0.199 0.000 1.077 169 K CB -0.506 31.906 32.500 -0.147 0.000 0.833 169 K HN 0.795 nan 8.250 nan 0.000 0.517 170 G N 2.375 111.006 108.800 -0.281 0.000 2.291 170 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.287 170 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.287 170 G C -0.117 174.586 174.900 -0.329 0.000 0.998 170 G CA 0.617 45.548 45.100 -0.282 0.000 0.728 170 G HN 0.459 nan 8.290 nan 0.000 0.519 171 H N 0.515 119.539 119.070 -0.077 0.000 2.914 171 H HA 0.402 4.958 4.556 -0.000 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 0.428 nan 8.280 nan 0.000 0.525 172 R N 2.360 122.869 120.500 0.015 0.000 2.778 172 R HA 0.392 4.731 4.340 -0.000 0.000 0.277 172 R C -2.554 173.727 176.300 -0.031 0.000 0.977 172 R CA -1.843 54.237 56.100 -0.034 0.000 0.950 172 R CB 1.533 31.778 30.300 -0.091 0.000 1.165 172 R HN 0.296 nan 8.270 nan 0.000 0.474 173 P HA 0.278 nan 4.420 nan 0.000 0.274 173 P C -0.501 176.778 177.300 -0.036 0.000 1.246 173 P CA -0.280 62.785 63.100 -0.059 0.000 0.795 173 P CB 1.005 32.672 31.700 -0.055 0.000 1.006 174 G N -1.003 107.745 108.800 -0.086 0.000 2.815 174 G HA2 0.320 4.279 3.960 -0.000 0.000 0.305 174 G HA3 0.320 4.279 3.960 -0.000 0.000 0.305 174 G C -1.054 173.843 174.900 -0.005 0.000 1.277 174 G CA -0.584 44.497 45.100 -0.032 0.000 0.795 174 G HN 0.379 nan 8.290 nan 0.000 0.528 175 V N 2.023 121.959 119.914 0.037 0.000 2.621 175 V HA 0.049 4.169 4.120 -0.000 0.000 0.300 175 V C 0.939 177.060 176.094 0.045 0.000 1.031 175 V CA 1.903 64.244 62.300 0.068 0.000 1.210 175 V CB -0.025 31.841 31.823 0.073 0.000 0.864 175 V HN 0.872 nan 8.190 nan 0.000 0.477 176 K N 3.200 123.648 120.400 0.080 0.000 3.467 176 K HA -0.201 4.119 4.320 -0.000 0.000 0.309 176 K C 1.230 177.829 176.600 -0.002 0.000 1.350 176 K CA 0.656 56.987 56.287 0.074 0.000 0.934 176 K CB -2.078 30.448 32.500 0.044 0.000 1.312 176 K HN 1.359 nan 8.250 nan 0.000 0.461 177 G N 1.312 110.054 108.800 -0.096 0.000 2.414 177 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.340 177 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.340 177 G C 0.808 175.354 174.900 -0.590 0.000 0.922 177 G CA 1.489 46.308 45.100 -0.469 0.000 0.725 177 G HN 1.218 nan 8.290 nan 0.000 0.516 178 G N -1.171 107.479 108.800 -0.249 0.000 2.318 178 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 178 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 178 G C 0.112 174.847 174.900 -0.275 0.000 0.329 178 G CA 0.482 45.474 45.100 -0.179 0.000 1.034 178 G HN 0.667 nan 8.290 nan 0.000 0.438 179 Y N 0.575 120.794 120.300 -0.135 0.000 2.316 179 Y HA 0.489 5.039 4.550 -0.000 0.000 0.324 179 Y C 1.626 177.472 175.900 -0.089 0.000 1.267 179 Y CA -0.119 57.907 58.100 -0.123 0.000 1.311 179 Y CB 0.644 38.938 38.460 -0.277 0.000 1.267 179 Y HN 0.592 nan 8.280 nan 0.000 0.516 180 F N -1.152 118.994 119.950 0.328 0.000 3.043 180 F HA -0.198 4.328 4.527 -0.000 0.000 0.290 180 F C -2.413 173.440 175.800 0.088 0.000 0.844 180 F CA -1.028 57.076 58.000 0.173 0.000 1.184 180 F CB -1.695 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 0.142 nan 4.420 nan 0.000 0.269 181 P C -0.012 177.360 177.300 0.119 0.000 1.209 181 P CA 0.087 63.195 63.100 0.014 0.000 0.776 181 P CB 0.867 32.509 31.700 -0.096 0.000 0.876 182 V N 1.556 121.516 119.914 0.076 0.000 2.775 182 V HA 0.306 4.426 4.120 -0.000 0.000 0.299 182 V C -2.250 173.865 176.094 0.035 0.000 1.062 182 V CA -2.211 60.134 62.300 0.075 0.000 1.063 182 V CB -0.519 31.326 31.823 0.036 0.000 0.994 182 V HN 0.423 nan 8.190 nan 0.000 0.483 183 P HA 0.119 nan 4.420 nan 0.000 0.269 183 P C -1.868 175.407 177.300 -0.042 0.000 1.211 183 P CA -0.731 62.372 63.100 0.005 0.000 0.781 183 P CB -0.071 31.636 31.700 0.012 0.000 0.877 184 P HA -0.019 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 0.502 63.588 63.100 -0.023 0.000 0.774 184 P CB 0.026 31.726 31.700 0.001 0.000 0.999 185 V N 0.685 120.586 119.914 -0.023 0.000 2.407 185 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 185 V C 1.247 177.348 176.094 0.011 0.000 1.055 185 V CA 1.913 64.216 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 0.163 120.580 120.400 0.028 0.000 2.468 186 D HA 0.088 4.728 4.640 -0.000 0.000 0.218 186 D C 1.254 177.556 176.300 0.003 0.000 1.155 186 D CA 0.451 54.482 54.000 0.052 0.000 0.924 186 D CB 0.842 41.721 40.800 0.133 0.000 1.029 186 D HN 0.300 nan 8.370 nan 0.000 0.515 187 S N 2.262 117.959 115.700 -0.004 0.000 2.727 187 S HA 0.084 4.554 4.470 -0.000 0.000 0.226 187 S C 1.078 175.657 174.600 -0.037 0.000 0.963 187 S CA 0.125 58.318 58.200 -0.012 0.000 0.950 187 S CB -0.007 63.191 63.200 -0.003 0.000 0.779 187 S HN 0.397 nan 8.310 nan 0.000 0.532 188 A N -0.052 122.711 122.820 -0.094 0.000 2.616 188 A HA 0.413 4.733 4.320 -0.000 0.000 0.294 188 A C 1.680 179.124 177.584 -0.233 0.000 1.091 188 A CA -0.476 51.467 52.037 -0.158 0.000 0.971 188 A CB 0.071 18.953 19.000 -0.196 0.000 1.222 188 A HN 0.306 nan 8.150 nan 0.000 0.521 189 Q N 0.823 120.531 119.800 -0.154 0.000 1.967 189 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 189 Q C 0.893 176.829 176.000 -0.107 0.000 0.985 189 Q CA 2.018 57.756 55.803 -0.109 0.000 0.839 189 Q CB -0.178 28.567 28.738 0.012 0.000 0.906 189 Q HN 0.646 nan 8.270 nan 0.000 0.423 190 D N 0.304 120.686 120.400 -0.029 0.000 2.158 190 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 190 D C 2.008 178.280 176.300 -0.047 0.000 0.995 190 D CA 0.970 54.986 54.000 0.027 0.000 0.846 190 D CB -0.260 40.609 40.800 0.115 0.000 0.941 190 D HN 0.331 nan 8.370 nan 0.000 0.456 191 I N 0.381 120.834 120.570 -0.194 0.000 2.133 191 I HA -0.216 3.954 4.170 -0.000 0.000 0.238 191 I C 2.539 178.376 176.117 -0.468 0.000 1.074 191 I CA 0.935 61.904 61.300 -0.552 0.000 1.342 191 I CB -0.408 37.285 38.000 -0.511 0.000 1.053 191 I HN -0.114 nan 8.210 nan 0.000 0.404 192 R N 0.946 121.179 120.500 -0.445 0.000 2.096 192 R HA -0.141 4.198 4.340 -0.000 0.000 0.240 192 R C 2.567 178.586 176.300 -0.469 0.000 1.139 192 R CA 1.861 57.636 56.100 -0.540 0.000 0.952 192 R CB -0.571 29.185 30.300 -0.906 0.000 0.854 192 R HN 0.294 nan 8.270 nan 0.000 0.436 193 S N 0.625 116.098 115.700 -0.378 0.000 2.402 193 S HA -0.155 4.314 4.470 -0.000 0.000 0.233 193 S C 1.722 176.292 174.600 -0.051 0.000 1.030 193 S CA 1.125 59.287 58.200 -0.064 0.000 1.003 193 S CB -0.129 63.113 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 4.294 4.350 -0.000 0.000 0.191 194 E C 2.116 178.666 176.600 -0.082 0.000 0.988 194 E CA 0.948 57.318 56.400 -0.050 0.000 0.799 194 E CB -0.366 29.314 29.700 -0.032 0.000 0.755 194 E HN 0.551 nan 8.360 nan 0.000 0.447 195 M N 0.045 119.545 119.600 -0.167 0.000 2.108 195 M HA -0.261 4.219 4.480 -0.000 0.000 0.257 195 M C 2.664 178.902 176.300 -0.103 0.000 1.071 195 M CA 1.387 56.590 55.300 -0.163 0.000 1.093 195 M CB -0.752 31.701 32.600 -0.246 0.000 1.345 195 M HN 0.169 nan 8.290 nan 0.000 0.403 196 C N 0.647 119.908 119.300 -0.065 0.000 2.455 196 C HA -0.124 4.336 4.460 -0.000 0.000 0.281 196 C C 2.731 177.723 174.990 0.002 0.000 1.237 196 C CA 0.692 59.713 59.018 0.005 0.000 1.726 196 C CB -1.147 26.645 27.740 0.085 0.000 2.068 196 C HN 0.541 nan 8.230 nan 0.000 0.466 197 L N 0.683 121.908 121.223 0.003 0.000 1.997 197 L HA -0.228 4.111 4.340 -0.000 0.000 0.216 197 L C 2.559 179.416 176.870 -0.022 0.000 1.074 197 L CA 1.593 56.432 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 -0.472 119.416 119.914 -0.042 0.000 2.255 198 V HA -0.351 3.769 4.120 -0.000 0.000 0.247 198 V C 2.525 178.581 176.094 -0.063 0.000 1.051 198 V CA 2.233 64.485 62.300 -0.081 0.000 1.018 198 V CB -0.468 31.293 31.823 -0.103 0.000 0.641 198 V HN 0.388 nan 8.190 nan 0.000 0.445 199 M N -0.604 118.972 119.600 -0.040 0.000 2.108 199 M HA -0.270 4.210 4.480 -0.000 0.000 0.257 199 M C 2.249 178.551 176.300 0.003 0.000 1.071 199 M CA 2.050 57.344 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 -0.060 120.140 120.200 0.001 0.000 2.072 200 E HA -0.225 4.124 4.350 -0.000 0.000 0.191 200 E C 1.979 178.576 176.600 -0.005 0.000 0.985 200 E CA 1.201 57.604 56.400 0.005 0.000 0.801 200 E CB -0.259 29.446 29.700 0.008 0.000 0.750 200 E HN 0.648 nan 8.360 nan 0.000 0.452 201 Q N -0.056 119.732 119.800 -0.020 0.000 2.234 201 Q HA -0.060 4.280 4.340 -0.000 0.000 0.206 201 Q C 1.517 177.497 176.000 -0.033 0.000 0.980 201 Q CA 0.932 56.718 55.803 -0.029 0.000 0.869 201 Q CB -0.038 28.666 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 0.171 4.650 4.480 -0.000 0.000 0.252 202 M C 0.595 176.897 176.300 0.003 0.000 1.219 202 M CA 0.366 55.651 55.300 -0.025 0.000 0.978 202 M CB 0.712 33.298 32.600 -0.023 0.000 1.533 202 M HN 0.443 nan 8.290 nan 0.000 0.474 203 G N 0.480 109.284 108.800 0.007 0.000 2.268 203 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.240 203 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.240 203 G C 0.013 174.921 174.900 0.013 0.000 1.010 203 G CA -0.334 44.774 45.100 0.014 0.000 0.618 203 G HN 0.338 nan 8.290 nan 0.000 0.516 204 L N 0.575 121.812 121.223 0.023 0.000 2.472 204 L HA 0.585 4.925 4.340 -0.000 0.000 0.260 204 L C 0.793 177.672 176.870 0.017 0.000 1.209 204 L CA -0.076 54.782 54.840 0.030 0.000 0.817 204 L CB 1.328 43.430 42.059 0.072 0.000 1.106 204 L HN 0.035 nan 8.230 nan 0.000 0.479 205 V N 2.163 122.081 119.914 0.007 0.000 2.407 205 V HA 0.326 4.446 4.120 -0.000 0.000 0.291 205 V C -0.482 175.626 176.094 0.023 0.000 1.018 205 V CA -0.758 61.541 62.300 -0.002 0.000 0.842 205 V CB 1.824 33.623 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 4.395 4.120 -0.000 0.000 0.271 206 V C 0.996 177.118 176.094 0.046 0.000 1.046 206 V CA -0.077 62.260 62.300 0.062 0.000 0.945 206 V CB 1.196 33.064 31.823 0.074 0.000 0.992 206 V HN 0.958 nan 8.190 nan 0.000 0.471 207 E N 3.083 123.316 120.200 0.054 0.000 2.276 207 E HA 0.458 4.808 4.350 -0.000 0.000 0.193 207 E C 0.544 177.159 176.600 0.026 0.000 0.983 207 E CA 0.838 57.261 56.400 0.039 0.000 0.861 207 E CB 0.742 30.471 29.700 0.049 0.000 0.817 207 E HN 0.868 nan 8.360 nan 0.000 0.485 208 A N 0.494 123.344 122.820 0.049 0.000 2.441 208 A HA 0.429 4.749 4.320 -0.000 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 0.090 119.186 119.070 0.043 0.000 2.996 209 H HA 0.887 5.442 4.556 -0.000 0.000 0.368 209 H C -1.097 174.244 175.328 0.022 0.000 1.185 209 H CA -0.177 55.896 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 2.424 121.673 119.070 0.298 0.000 3.029 210 H HA 0.280 4.836 4.556 -0.000 0.000 0.358 210 H C -1.164 174.189 175.328 0.042 0.000 1.129 210 H CA -0.629 55.443 56.048 0.039 0.000 1.230 210 H CB 1.426 31.111 29.762 -0.128 0.000 1.827 210 H HN 1.022 nan 8.280 nan 0.000 0.530 211 H N 2.334 121.218 119.070 -0.309 0.000 2.505 211 H HA 0.612 5.168 4.556 -0.000 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 1.305 30.876 29.762 -0.318 0.000 1.591 211 H HN 0.642 nan 8.280 nan 0.000 0.595 212 E N -1.296 118.032 120.200 -1.454 0.000 2.693 212 E HA -0.030 4.320 4.350 -0.000 0.000 0.293 212 E C -0.094 176.451 176.600 -0.091 0.000 1.208 212 E CA -0.237 55.708 56.400 -0.758 0.000 0.988 212 E CB 0.500 30.089 29.700 -0.185 0.000 1.101 212 E HN 0.357 nan 8.360 nan 0.000 0.442 213 V N -0.644 119.449 119.914 0.298 0.000 2.547 213 V HA -0.460 3.660 4.120 -0.000 0.000 0.181 213 V C 1.284 177.546 176.094 0.279 0.000 1.064 213 V CA 2.655 65.161 62.300 0.342 0.000 1.227 213 V CB -1.600 30.330 31.823 0.178 0.000 1.149 213 V HN 0.966 nan 8.190 nan 0.000 0.486 214 A N 0.041 122.989 122.820 0.213 0.000 2.445 214 A HA 0.417 4.737 4.320 -0.000 0.000 0.242 214 A C 0.641 178.396 177.584 0.286 0.000 1.075 214 A CA 1.088 53.287 52.037 0.269 0.000 0.777 214 A CB 0.324 19.575 19.000 0.419 0.000 1.013 214 A HN 0.614 nan 8.150 nan 0.000 0.493 215 T N 0.713 115.422 114.554 0.258 0.000 2.667 215 T HA 0.401 4.751 4.350 -0.000 0.000 0.305 215 T C 0.959 175.838 174.700 0.298 0.000 1.022 215 T CA 1.202 63.413 62.100 0.185 0.000 0.995 215 T CB 0.034 68.960 68.868 0.097 0.000 1.026 215 T HN 2.404 nan 8.240 nan 0.000 0.527 216 A N 0.040 122.953 122.820 0.155 0.000 2.800 216 A HA 0.132 4.451 4.320 -0.000 0.000 0.292 216 A C 1.387 179.243 177.584 0.452 0.000 1.474 216 A CA 1.252 53.456 52.037 0.278 0.000 0.744 216 A CB -2.306 16.971 19.000 0.461 0.000 1.044 216 A HN 2.621 nan 8.150 nan 0.000 0.489 217 G N -1.576 107.371 108.800 0.245 0.000 2.221 217 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.265 217 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.265 217 G C -0.025 174.856 174.900 -0.031 0.000 1.041 217 G CA 1.126 46.296 45.100 0.116 0.000 0.807 217 G HN 1.907 nan 8.290 nan 0.000 0.502 218 Q N -0.300 119.421 119.800 -0.131 0.000 2.313 218 Q HA 0.494 4.834 4.340 -0.000 0.000 0.266 218 Q C 0.231 175.888 176.000 -0.572 0.000 0.989 218 Q CA 0.058 55.419 55.803 -0.737 0.000 0.890 218 Q CB 0.288 28.455 28.738 -0.952 0.000 1.200 218 Q HN 0.564 nan 8.270 nan 0.000 0.396 219 N N 2.263 120.426 118.700 -0.895 0.000 2.525 219 N HA 0.426 5.166 4.740 -0.000 0.000 0.270 219 N C -1.898 172.833 175.510 -1.298 0.000 1.321 219 N CA -0.780 51.709 53.050 -0.935 0.000 0.797 219 N CB 1.965 39.974 38.487 -0.796 0.000 1.529 219 N HN 0.561 nan 8.380 nan 0.000 0.491 220 E N 0.362 120.018 120.200 -0.906 0.000 2.343 220 E HA 0.564 4.914 4.350 -0.000 0.000 0.278 220 E C -1.899 174.535 176.600 -0.276 0.000 0.910 220 E CA -0.644 55.397 56.400 -0.598 0.000 0.757 220 E CB 1.907 31.282 29.700 -0.542 0.000 1.218 220 E HN 0.256 nan 8.360 nan 0.000 0.435 221 V N 2.446 122.440 119.914 0.133 0.000 2.443 221 V HA 0.561 4.681 4.120 -0.000 0.000 0.293 221 V C -0.279 175.990 176.094 0.292 0.000 1.021 221 V CA -0.611 61.834 62.300 0.242 0.000 0.848 221 V CB 1.265 33.253 31.823 0.275 0.000 0.998 221 V HN 0.762 nan 8.190 nan 0.000 0.424 222 A N 4.110 127.039 122.820 0.182 0.000 2.320 222 A HA 0.761 5.081 4.320 -0.000 0.000 0.287 222 A C 0.455 178.115 177.584 0.127 0.000 1.181 222 A CA -0.192 51.921 52.037 0.126 0.000 0.831 222 A CB 0.313 19.374 19.000 0.102 0.000 1.102 222 A HN 0.895 nan 8.150 nan 0.000 0.513 223 T N 0.444 115.056 114.554 0.095 0.000 2.887 223 T HA 0.616 4.966 4.350 -0.000 0.000 0.288 223 T C -0.055 174.671 174.700 0.045 0.000 1.021 223 T CA -0.871 61.280 62.100 0.085 0.000 1.000 223 T CB 1.270 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 4.713 4.340 -0.000 0.000 0.274 224 R C 0.289 176.536 176.300 -0.087 0.000 1.061 224 R CA -0.744 55.342 56.100 -0.024 0.000 1.081 224 R CB 0.078 30.300 30.300 -0.129 0.000 0.984 224 R HN 0.690 nan 8.270 nan 0.000 0.448 225 F N 2.265 122.219 119.950 0.006 0.000 2.587 225 F HA 0.278 4.805 4.527 -0.000 0.000 0.319 225 F C -0.006 175.812 175.800 0.030 0.000 1.253 225 F CA -0.566 57.440 58.000 0.011 0.000 1.345 225 F CB 0.203 39.199 39.000 -0.007 0.000 1.172 225 F HN 0.533 nan 8.300 nan 0.000 0.588 226 N N -1.833 116.951 118.700 0.139 0.000 3.355 226 N HA 0.141 4.881 4.740 -0.000 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 -0.326 114.331 114.554 0.172 0.000 2.905 227 T HA 0.020 4.370 4.350 -0.000 0.000 0.299 227 T C 1.950 176.772 174.700 0.204 0.000 1.024 227 T CA 0.373 62.585 62.100 0.186 0.000 1.151 227 T CB 0.033 68.982 68.868 0.134 0.000 0.987 227 T HN 0.590 nan 8.240 nan 0.000 0.535 228 M N 3.009 122.765 119.600 0.259 0.000 2.270 228 M HA -0.258 4.222 4.480 -0.000 0.000 0.254 228 M C 2.060 178.456 176.300 0.160 0.000 1.072 228 M CA 2.854 58.258 55.300 0.172 0.000 1.077 228 M CB -1.052 31.640 32.600 0.154 0.000 1.288 228 M HN 0.884 nan 8.290 nan 0.000 0.424 229 T N -0.288 114.368 114.554 0.169 0.000 2.737 229 T HA -0.168 4.182 4.350 -0.000 0.000 0.265 229 T C 1.667 176.483 174.700 0.194 0.000 1.038 229 T CA 1.772 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 0.790 121.278 120.400 0.147 0.000 2.147 230 K HA -0.114 4.205 4.320 -0.000 0.000 0.205 230 K C 2.252 178.918 176.600 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 0.527 121.010 120.400 0.137 0.000 2.025 231 K HA 0.005 4.325 4.320 -0.000 0.000 0.207 231 K C 1.720 178.397 176.600 0.128 0.000 1.049 231 K CA 1.573 57.953 56.287 0.156 0.000 0.933 231 K CB -0.551 32.079 32.500 0.216 0.000 0.714 231 K HN 0.196 nan 8.250 nan 0.000 0.438 232 A N 0.829 123.685 122.820 0.061 0.000 2.024 232 A HA -0.176 4.144 4.320 -0.000 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 -0.488 0.000 0.643 232 A CB -0.625 17.730 19.000 -1.073 0.000 0.806 232 A HN 0.378 nan 8.150 nan 0.000 0.451 233 D N -0.055 120.296 120.400 -0.081 0.000 2.078 233 D HA -0.127 4.513 4.640 -0.000 0.000 0.193 233 D C 1.946 178.249 176.300 0.005 0.000 0.990 233 D CA 1.477 55.511 54.000 0.056 0.000 0.827 233 D CB -0.490 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 4.174 4.350 -0.000 0.000 0.197 234 E C 2.088 178.712 176.600 0.040 0.000 0.997 234 E CA 0.416 56.842 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 1.459 122.001 120.570 -0.047 0.000 2.179 235 I HA -0.254 3.915 4.170 -0.000 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 -1.118 36.739 38.000 -0.238 0.000 1.051 235 I HN 0.148 nan 8.210 nan 0.000 0.409 236 Q N 0.258 119.996 119.800 -0.103 0.000 2.096 236 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 236 Q C 2.391 178.417 176.000 0.043 0.000 0.982 236 Q CA 1.480 57.253 55.803 -0.051 0.000 0.850 236 Q CB -0.383 28.334 28.738 -0.035 0.000 0.901 236 Q HN 0.523 nan 8.270 nan 0.000 0.422 237 I N -0.228 120.382 120.570 0.066 0.000 2.179 237 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 237 I C 2.323 178.550 176.117 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 2.210 122.518 120.300 0.014 0.000 2.014 238 Y HA -0.393 4.157 4.550 -0.000 0.000 0.272 238 Y C 2.566 178.452 175.900 -0.022 0.000 1.164 238 Y CA 2.031 60.128 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 -1.220 119.254 120.400 0.124 0.000 2.103 239 K HA -0.268 4.052 4.320 -0.000 0.000 0.207 239 K C 1.954 178.621 176.600 0.111 0.000 1.048 239 K CA 1.803 58.051 56.287 -0.066 0.000 0.930 239 K CB -0.624 31.677 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 4.291 4.550 -0.000 0.000 0.282 240 Y C 2.091 178.010 175.900 0.031 0.000 1.139 240 Y CA 1.175 59.310 58.100 0.058 0.000 1.123 240 Y CB -0.576 37.910 38.460 0.043 0.000 0.980 240 Y HN -0.255 nan 8.280 nan 0.000 0.493 241 V N -0.610 119.348 119.914 0.074 0.000 2.278 241 V HA -0.375 3.745 4.120 -0.000 0.000 0.251 241 V C 2.413 178.401 176.094 -0.177 0.000 1.062 241 V CA 1.891 64.217 62.300 0.044 0.000 1.038 241 V CB -1.168 30.671 31.823 0.027 0.000 0.646 241 V HN 0.374 nan 8.190 nan 0.000 0.447 242 V N -0.557 119.171 119.914 -0.308 0.000 2.220 242 V HA -0.344 3.776 4.120 -0.000 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 30.434 31.823 -0.778 0.000 0.634 242 V HN 0.625 nan 8.190 nan 0.000 0.444 243 H N -0.122 118.790 119.070 -0.263 0.000 2.357 243 H HA -0.221 4.335 4.556 -0.000 0.000 0.296 243 H C 2.305 177.438 175.328 -0.325 0.000 1.108 243 H CA 2.260 58.169 56.048 -0.230 0.000 1.273 243 H CB -0.017 29.676 29.762 -0.116 0.000 1.367 243 H HN 0.474 nan 8.280 nan 0.000 0.498 244 N N -0.695 117.739 118.700 -0.442 0.000 2.207 244 N HA -0.087 4.653 4.740 -0.000 0.000 0.182 244 N C 1.850 177.028 175.510 -0.554 0.000 1.020 244 N CA 0.752 53.330 53.050 -0.788 0.000 0.858 244 N CB 0.069 37.417 38.487 -1.899 0.000 0.991 244 N HN 0.011 nan 8.380 nan 0.000 0.427 245 V N 1.178 120.863 119.914 -0.382 0.000 2.343 245 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 245 V C 2.260 178.287 176.094 -0.112 0.000 1.051 245 V CA 1.909 64.151 62.300 -0.096 0.000 1.036 245 V CB -0.937 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 -0.454 122.248 122.820 -0.197 0.000 1.865 246 A HA -0.350 3.970 4.320 -0.000 0.000 0.217 246 A C 2.085 179.673 177.584 0.006 0.000 1.191 246 A CA 2.574 54.531 52.037 -0.134 0.000 0.623 246 A CB -0.975 17.932 19.000 -0.154 0.000 0.826 246 A HN 0.766 nan 8.150 nan 0.000 0.444 247 H N -0.521 118.496 119.070 -0.088 0.000 2.289 247 H HA -0.082 4.474 4.556 -0.000 0.000 0.296 247 H C 2.209 177.543 175.328 0.010 0.000 1.091 247 H CA 2.129 58.144 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 -0.723 119.833 120.500 0.095 0.000 2.241 248 R HA -0.114 4.226 4.340 -0.000 0.000 0.224 248 R C 0.955 177.344 176.300 0.147 0.000 1.101 248 R CA 1.142 57.315 56.100 0.122 0.000 0.995 248 R CB -0.144 30.288 30.300 0.219 0.000 0.870 248 R HN 0.403 nan 8.270 nan 0.000 0.463 249 F N -0.413 119.484 119.950 -0.089 0.000 2.639 249 F HA 0.191 4.717 4.527 -0.000 0.000 0.300 249 F C 1.340 177.089 175.800 -0.085 0.000 1.109 249 F CA 0.001 57.960 58.000 -0.069 0.000 1.335 249 F CB 0.934 39.901 39.000 -0.055 0.000 1.014 249 F HN 0.138 nan 8.300 nan 0.000 0.537 250 G N 1.308 110.110 108.800 0.002 0.000 2.179 250 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.257 250 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.257 250 G C 0.240 175.139 174.900 -0.002 0.000 1.010 250 G CA 0.060 45.125 45.100 -0.058 0.000 0.736 250 G HN 0.356 nan 8.290 nan 0.000 0.513 251 K N -0.933 119.481 120.400 0.024 0.000 2.280 251 K HA 0.740 5.060 4.320 -0.000 0.000 0.234 251 K C -0.417 176.207 176.600 0.040 0.000 1.028 251 K CA -0.217 56.097 56.287 0.044 0.000 0.882 251 K CB 1.775 34.298 32.500 0.038 0.000 1.194 251 K HN 0.125 nan 8.250 nan 0.000 0.458 252 T N -0.085 114.515 114.554 0.076 0.000 2.949 252 T HA 0.567 4.917 4.350 -0.000 0.000 0.300 252 T C -1.428 173.308 174.700 0.060 0.000 0.988 252 T CA -0.550 61.617 62.100 0.110 0.000 0.993 252 T CB 0.954 69.927 68.868 0.176 0.000 0.984 252 T HN 0.597 nan 8.240 nan 0.000 0.442 253 A N 3.474 126.314 122.820 0.034 0.000 2.303 253 A HA 0.812 5.131 4.320 -0.000 0.000 0.317 253 A C 0.245 177.834 177.584 0.010 0.000 1.149 253 A CA -0.662 51.307 52.037 -0.114 0.000 0.822 253 A CB 1.396 20.166 19.000 -0.383 0.000 1.131 253 A HN 0.847 nan 8.150 nan 0.000 0.493 254 T N 0.626 115.114 114.554 -0.109 0.000 2.921 254 T HA 0.551 4.901 4.350 -0.000 0.000 0.297 254 T C -0.815 173.873 174.700 -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 3.977 124.029 119.950 0.170 0.000 2.660 255 F HA 0.340 4.867 4.527 -0.000 0.000 0.302 255 F C 1.319 177.225 175.800 0.175 0.000 1.103 255 F CA -0.670 57.427 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 1.505 121.293 119.600 0.313 0.000 2.239 256 M HA 0.205 4.685 4.480 -0.000 0.000 0.348 256 M C -1.676 174.766 176.300 0.237 0.000 1.239 256 M CA -1.380 54.057 55.300 0.228 0.000 1.114 256 M CB 0.527 33.221 32.600 0.156 0.000 1.641 256 M HN -0.223 nan 8.290 nan 0.000 0.453 257 P HA -0.152 nan 4.420 nan 0.000 0.216 257 P C 0.054 177.458 177.300 0.174 0.000 1.153 257 P CA 1.759 64.963 63.100 0.173 0.000 0.858 257 P CB 0.076 31.840 31.700 0.108 0.000 0.789 258 K N -0.382 120.094 120.400 0.126 0.000 2.827 258 K HA 0.255 4.575 4.320 -0.000 0.000 0.186 258 K C -1.998 174.627 176.600 0.042 0.000 1.093 258 K CA -2.314 54.028 56.287 0.090 0.000 0.993 258 K CB 0.614 33.149 32.500 0.059 0.000 1.199 258 K HN -0.111 nan 8.250 nan 0.000 0.598 259 P HA -0.120 nan 4.420 nan 0.000 0.213 259 P C 0.014 177.244 177.300 -0.117 0.000 1.170 259 P CA 1.036 64.086 63.100 -0.083 0.000 0.889 259 P CB 0.354 31.961 31.700 -0.155 0.000 0.782 260 M N -1.373 118.136 119.600 -0.152 0.000 2.363 260 M HA 0.268 4.748 4.480 -0.000 0.000 0.343 260 M C 1.242 177.537 176.300 -0.009 0.000 1.165 260 M CA -0.877 54.377 55.300 -0.076 0.000 1.046 260 M CB 1.713 34.273 32.600 -0.067 0.000 1.648 260 M HN -0.166 nan 8.290 nan 0.000 0.452 261 F N 1.893 121.802 119.950 -0.069 0.000 2.146 261 F HA 0.056 4.583 4.527 -0.000 0.000 0.298 261 F C 1.656 177.401 175.800 -0.092 0.000 1.096 261 F CA 1.640 59.590 58.000 -0.084 0.000 1.275 261 F CB -0.456 38.518 39.000 -0.043 0.000 1.008 261 F HN 0.725 nan 8.300 nan 0.000 0.480 262 G N 0.932 109.434 108.800 -0.497 0.000 3.824 262 G HA2 -0.397 3.562 3.960 -0.000 0.000 0.280 262 G HA3 -0.397 3.562 3.960 -0.000 0.000 0.280 262 G C -0.268 174.360 174.900 -0.453 0.000 0.963 262 G CA 1.971 46.794 45.100 -0.461 0.000 0.865 262 G HN 0.604 nan 8.290 nan 0.000 1.379 263 D N -2.744 117.567 120.400 -0.150 0.000 2.946 263 D HA 0.342 4.982 4.640 -0.000 0.000 0.337 263 D C -0.324 176.131 176.300 0.258 0.000 1.332 263 D CA -0.432 53.686 54.000 0.198 0.000 0.935 263 D CB -0.244 40.708 40.800 0.254 0.000 1.440 263 D HN 0.397 nan 8.370 nan 0.000 0.540 264 N N 0.266 119.252 118.700 0.477 0.000 1.874 264 N HA -0.085 4.655 4.740 -0.000 0.000 0.333 264 N C 0.081 175.728 175.510 0.229 0.000 1.214 264 N CA 0.997 54.241 53.050 0.324 0.000 0.856 264 N CB -0.318 38.302 38.487 0.221 0.000 1.109 264 N HN 0.537 nan 8.380 nan 0.000 0.525 265 G N 2.153 111.071 108.800 0.198 0.000 2.508 265 G HA2 0.425 4.385 3.960 -0.000 0.000 0.278 265 G HA3 0.425 4.385 3.960 -0.000 0.000 0.278 265 G C -0.681 174.318 174.900 0.165 0.000 1.389 265 G CA -0.096 45.121 45.100 0.194 0.000 1.050 265 G HN 0.795 nan 8.290 nan 0.000 0.522 266 S N -1.296 114.525 115.700 0.201 0.000 2.442 266 S HA 0.740 5.210 4.470 -0.000 0.000 0.297 266 S C -0.015 174.663 174.600 0.129 0.000 1.131 266 S CA -0.126 58.142 58.200 0.113 0.000 1.092 266 S CB 1.498 64.799 63.200 0.169 0.000 0.998 266 S HN 1.213 nan 8.310 nan 0.000 0.478 267 G N 1.188 110.029 108.800 0.069 0.000 2.690 267 G HA2 0.622 4.582 3.960 -0.000 0.000 0.291 267 G HA3 0.622 4.582 3.960 -0.000 0.000 0.291 267 G C -1.407 173.480 174.900 -0.021 0.000 1.403 267 G CA -0.923 44.226 45.100 0.081 0.000 0.864 267 G HN 0.753 nan 8.290 nan 0.000 0.480 268 M N 2.283 121.909 119.600 0.043 0.000 2.182 268 M HA 0.337 4.817 4.480 -0.000 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 1.420 120.512 119.070 0.036 0.000 2.897 269 H HA 0.114 4.669 4.556 -0.000 0.000 0.347 269 H C -0.502 174.847 175.328 0.034 0.000 1.068 269 H CA -0.439 55.633 56.048 0.039 0.000 1.426 269 H CB 0.759 30.567 29.762 0.078 0.000 1.410 269 H HN 0.575 nan 8.280 nan 0.000 0.597 270 C N 3.870 123.272 119.300 0.171 0.000 2.321 270 C HA 0.175 4.635 4.460 -0.000 0.000 0.323 270 C C 0.136 175.182 174.990 0.093 0.000 1.191 270 C CA -0.639 58.434 59.018 0.092 0.000 1.455 270 C CB -0.754 27.015 27.740 0.048 0.000 2.083 270 C HN 0.830 nan 8.230 nan 0.000 0.442 271 H N 3.118 122.111 119.070 -0.128 0.000 2.580 271 H HA 0.511 5.067 4.556 -0.000 0.000 0.322 271 H C -0.137 174.955 175.328 -0.394 0.000 1.082 271 H CA 0.033 55.965 56.048 -0.192 0.000 1.383 271 H CB 0.987 30.674 29.762 -0.126 0.000 1.450 271 H HN 0.526 nan 8.280 nan 0.000 0.505 272 M N 1.476 120.840 119.600 -0.393 0.000 2.618 272 M HA 0.314 4.794 4.480 -0.000 0.000 0.281 272 M C -1.070 174.758 176.300 -0.786 0.000 1.267 272 M CA -0.640 54.247 55.300 -0.687 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 5.147 4.470 -0.000 0.000 0.277 273 S C -1.864 171.974 174.600 -1.270 0.000 1.131 273 S CA -1.087 56.094 58.200 -1.697 0.000 0.848 273 S CB 0.926 63.546 63.200 -0.966 0.000 1.091 273 S HN 0.679 nan 8.310 nan 0.000 0.453 274 L N 1.504 121.919 121.223 -1.346 0.000 2.330 274 L HA 0.960 5.300 4.340 -0.000 0.000 0.271 274 L C 0.257 177.012 176.870 -0.191 0.000 1.013 274 L CA -0.699 53.887 54.840 -0.424 0.000 0.816 274 L CB 1.877 43.916 42.059 -0.034 0.000 1.287 274 L HN 1.107 nan 8.230 nan 0.000 0.435 275 A N 2.291 125.066 122.820 -0.076 0.000 2.527 275 A HA 0.823 5.143 4.320 -0.000 0.000 0.293 275 A C -1.234 176.362 177.584 0.021 0.000 1.117 275 A CA -0.622 51.399 52.037 -0.026 0.000 0.723 275 A CB 2.046 21.022 19.000 -0.040 0.000 1.313 275 A HN 0.618 nan 8.150 nan 0.000 0.411 276 K N 1.489 121.905 120.400 0.026 0.000 2.651 276 K HA 0.290 4.610 4.320 -0.000 0.000 0.259 276 K C -1.056 175.560 176.600 0.027 0.000 1.017 276 K CA -0.513 55.794 56.287 0.034 0.000 0.897 276 K CB 0.538 33.063 32.500 0.042 0.000 1.262 276 K HN 0.779 nan 8.250 nan 0.000 0.460 277 N N 2.878 121.594 118.700 0.026 0.000 2.671 277 N HA -0.205 4.535 4.740 -0.000 0.000 0.261 277 N C 0.504 176.025 175.510 0.020 0.000 1.053 277 N CA 1.410 54.473 53.050 0.022 0.000 0.732 277 N CB -1.168 37.331 38.487 0.020 0.000 0.887 277 N HN 1.139 nan 8.380 nan 0.000 0.546 278 G N -1.252 107.561 108.800 0.021 0.000 2.200 278 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.268 278 G HA3 -0.373 3.587 3.960 -0.000 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 0.285 114.844 114.554 0.009 0.000 2.824 279 T HA 0.478 4.827 4.350 -0.000 0.000 0.280 279 T C -0.040 174.661 174.700 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 2.747 121.443 118.700 -0.007 0.000 2.482 280 N HA 0.089 4.829 4.740 -0.000 0.000 0.242 280 N C 0.619 176.157 175.510 0.047 0.000 1.100 280 N CA -0.614 52.427 53.050 -0.015 0.000 0.946 280 N CB 0.211 38.669 38.487 -0.047 0.000 1.227 280 N HN 0.346 nan 8.380 nan 0.000 0.508 281 L N 2.971 124.248 121.223 0.090 0.000 2.551 281 L HA -0.037 4.303 4.340 -0.000 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 41.498 42.059 0.193 0.000 0.943 281 L HN 0.494 nan 8.230 nan 0.000 0.452 282 F N -1.531 118.359 119.950 -0.100 0.000 2.765 282 F HA 0.178 4.704 4.527 -0.000 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 -0.120 0.000 1.359 282 F CB -0.488 38.403 39.000 -0.181 0.000 1.097 282 F HN 0.025 nan 8.300 nan 0.000 0.577 283 S N -0.780 114.965 115.700 0.075 0.000 2.578 283 S HA 0.842 5.311 4.470 -0.000 0.000 0.283 283 S C 0.110 174.705 174.600 -0.007 0.000 1.195 283 S CA 0.104 58.314 58.200 0.017 0.000 1.050 283 S CB 2.089 65.293 63.200 0.007 0.000 1.012 283 S HN 0.265 nan 8.310 nan 0.000 0.511 284 G N 1.372 110.160 108.800 -0.020 0.000 2.588 284 G HA2 0.455 4.415 3.960 -0.000 0.000 0.281 284 G HA3 0.455 4.415 3.960 -0.000 0.000 0.281 284 G C -1.413 173.473 174.900 -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 -0.485 119.903 120.400 -0.021 0.000 2.469 285 D HA 0.227 4.867 4.640 -0.000 0.000 0.215 285 D C 0.796 177.091 176.300 -0.009 0.000 1.154 285 D CA -0.080 53.910 54.000 -0.017 0.000 0.832 285 D CB 0.688 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 0.144 120.542 120.400 -0.003 0.000 2.761 286 K HA 0.148 4.468 4.320 -0.000 0.000 0.286 286 K C -0.017 176.625 176.600 0.071 0.000 1.019 286 K CA -0.860 55.447 56.287 0.033 0.000 1.070 286 K CB -0.290 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 1.011 121.307 120.300 -0.006 0.000 2.996 287 Y HA -0.136 4.413 4.550 -0.000 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 -0.265 38.231 38.460 0.059 0.000 1.193 287 Y HN 0.753 nan 8.280 nan 0.000 0.582 288 A N 3.734 126.290 122.820 -0.440 0.000 2.790 288 A HA -0.179 4.141 4.320 -0.000 0.000 0.277 288 A C 1.697 179.215 177.584 -0.111 0.000 1.435 288 A CA 1.544 53.397 52.037 -0.306 0.000 0.877 288 A CB -2.256 16.593 19.000 -0.252 0.000 1.007 288 A HN 2.567 nan 8.150 nan 0.000 0.613 289 G N -3.082 105.673 108.800 -0.075 0.000 2.157 289 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.248 289 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.248 289 G C 0.100 174.986 174.900 -0.024 0.000 0.979 289 G CA 0.341 45.414 45.100 -0.045 0.000 0.650 289 G HN 1.332 nan 8.290 nan 0.000 0.529 290 L N 1.491 122.709 121.223 -0.009 0.000 2.436 290 L HA 0.556 4.896 4.340 -0.000 0.000 0.265 290 L C 1.506 178.335 176.870 -0.068 0.000 1.168 290 L CA 0.082 54.903 54.840 -0.031 0.000 0.815 290 L CB 1.222 43.269 42.059 -0.020 0.000 1.109 290 L HN 0.456 nan 8.230 nan 0.000 0.462 291 S N 0.032 115.659 115.700 -0.120 0.000 2.681 291 S HA 0.132 4.601 4.470 -0.000 0.000 0.270 291 S C 0.778 175.252 174.600 -0.209 0.000 1.209 291 S CA -0.532 57.591 58.200 -0.129 0.000 0.988 291 S CB 1.507 64.642 63.200 -0.108 0.000 1.006 291 S HN 0.743 nan 8.310 nan 0.000 0.558 292 E N 0.213 120.303 120.200 -0.182 0.000 2.051 292 E HA -0.250 4.099 4.350 -0.000 0.000 0.192 292 E C 2.050 178.420 176.600 -0.384 0.000 0.991 292 E CA 1.419 57.651 56.400 -0.281 0.000 0.799 292 E CB -0.319 29.291 29.700 -0.151 0.000 0.748 292 E HN 0.766 nan 8.360 nan 0.000 0.449 293 Q N 0.438 120.111 119.800 -0.211 0.000 2.047 293 Q HA -0.291 4.049 4.340 -0.000 0.000 0.211 293 Q C 1.999 177.756 176.000 -0.405 0.000 1.005 293 Q CA 2.727 58.432 55.803 -0.162 0.000 0.866 293 Q CB -0.550 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 -0.292 122.053 122.820 -0.792 0.000 1.892 294 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 294 A C 2.066 179.318 177.584 -0.554 0.000 1.188 294 A CA 1.890 53.254 52.037 -1.123 0.000 0.631 294 A CB -0.925 17.471 19.000 -1.006 0.000 0.822 294 A HN 0.453 nan 8.150 nan 0.000 0.447 295 L N -2.116 118.797 121.223 -0.516 0.000 2.191 295 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 295 L C 2.419 179.020 176.870 -0.449 0.000 1.103 295 L CA 1.115 55.620 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 -1.986 118.166 120.300 -0.247 0.000 2.263 296 Y HA -0.230 4.320 4.550 -0.000 0.000 0.292 296 Y C 2.486 178.322 175.900 -0.106 0.000 1.130 296 Y CA 0.622 58.625 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 0.324 120.587 120.300 -0.063 0.000 2.097 297 Y HA -0.286 4.263 4.550 -0.000 0.000 0.282 297 Y C 2.359 178.221 175.900 -0.064 0.000 1.152 297 Y CA 1.802 59.887 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 -0.508 120.085 120.570 0.038 0.000 2.194 298 I HA -0.352 3.818 4.170 -0.000 0.000 0.246 298 I C 2.600 178.625 176.117 -0.153 0.000 1.093 298 I CA 1.587 62.827 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 0.408 nan 8.210 nan 0.000 0.413 299 G N 0.623 109.315 108.800 -0.180 0.000 2.418 299 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 299 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 299 G C 1.688 176.486 174.900 -0.169 0.000 1.158 299 G CA 0.872 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 0.534 109.237 108.800 -0.161 0.000 2.433 300 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 300 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 300 G C 1.808 176.558 174.900 -0.251 0.000 1.186 300 G CA 1.297 46.254 45.100 -0.239 0.000 0.779 300 G HN 0.304 nan 8.290 nan 0.000 0.543 301 V N 1.556 121.390 119.914 -0.134 0.000 2.282 301 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 301 V C 2.813 178.897 176.094 -0.016 0.000 1.057 301 V CA 1.780 64.074 62.300 -0.009 0.000 1.032 301 V CB -0.470 31.410 31.823 0.095 0.000 0.645 301 V HN 0.408 nan 8.190 nan 0.000 0.447 302 I N -0.305 120.228 120.570 -0.062 0.000 2.286 302 I HA -0.257 3.912 4.170 -0.000 0.000 0.248 302 I C 2.568 178.590 176.117 -0.158 0.000 1.115 302 I CA 1.796 63.052 61.300 -0.073 0.000 1.392 302 I CB -0.488 37.472 38.000 -0.066 0.000 1.065 302 I HN 0.339 nan 8.210 nan 0.000 0.418 303 K N 0.539 120.764 120.400 -0.293 0.000 2.025 303 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 303 K C 1.839 178.171 176.600 -0.447 0.000 1.049 303 K CA 1.303 57.332 56.287 -0.430 0.000 0.933 303 K CB 0.014 32.111 32.500 -0.672 0.000 0.714 303 K HN 0.371 nan 8.250 nan 0.000 0.438 304 H N -0.139 118.764 119.070 -0.278 0.000 2.526 304 H HA 0.209 4.765 4.556 -0.000 0.000 0.274 304 H C 1.601 176.860 175.328 -0.115 0.000 0.999 304 H CA 0.495 56.344 56.048 -0.332 0.000 1.157 304 H CB 0.177 29.417 29.762 -0.871 0.000 1.407 304 H HN 0.318 nan 8.280 nan 0.000 0.568 305 A N 2.143 124.955 122.820 -0.013 0.000 1.873 305 A HA -0.324 3.996 4.320 -0.000 0.000 0.219 305 A C 2.323 179.889 177.584 -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 18.417 19.000 -0.185 0.000 0.842 305 A HN 0.360 nan 8.150 nan 0.000 0.460 306 K N -0.692 119.692 120.400 -0.027 0.000 2.113 306 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 306 K C 2.267 178.921 176.600 0.089 0.000 1.047 306 K CA 1.297 57.596 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 4.232 4.320 -0.000 0.000 0.214 307 A C 2.107 179.795 177.584 0.173 0.000 1.187 307 A CA 1.021 53.151 52.037 0.155 0.000 0.614 307 A CB -0.490 18.657 19.000 0.245 0.000 0.826 307 A HN 0.168 nan 8.150 nan 0.000 0.442 308 I N 0.247 120.960 120.570 0.238 0.000 2.264 308 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 308 I C 2.181 178.479 176.117 0.302 0.000 1.111 308 I CA 1.583 63.054 61.300 0.286 0.000 1.382 308 I CB -0.822 37.417 38.000 0.399 0.000 1.060 308 I HN 0.445 nan 8.210 nan 0.000 0.418 309 N N 1.167 120.032 118.700 0.274 0.000 2.037 309 N HA -0.246 4.494 4.740 -0.000 0.000 0.196 309 N C 2.015 177.703 175.510 0.296 0.000 1.034 309 N CA 1.482 54.712 53.050 0.301 0.000 0.861 309 N CB -0.269 38.363 38.487 0.241 0.000 1.039 309 N HN 0.379 nan 8.380 nan 0.000 0.427 310 A N 0.838 123.806 122.820 0.248 0.000 2.042 310 A HA -0.163 4.157 4.320 -0.000 0.000 0.222 310 A C 2.005 179.745 177.584 0.261 0.000 1.167 310 A CA 1.285 53.480 52.037 0.263 0.000 0.649 310 A CB -0.496 18.620 19.000 0.193 0.000 0.809 310 A HN 0.249 nan 8.150 nan 0.000 0.457 311 L N -2.412 118.903 121.223 0.153 0.000 2.286 311 L HA 0.108 4.448 4.340 -0.000 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 -0.434 41.626 42.059 0.002 0.000 0.989 311 L HN 0.368 nan 8.230 nan 0.000 0.467 312 A N -0.672 122.286 122.820 0.229 0.000 2.275 312 A HA 0.125 4.445 4.320 -0.000 0.000 0.212 312 A C 0.550 178.260 177.584 0.210 0.000 1.201 312 A CA 0.167 52.339 52.037 0.224 0.000 0.843 312 A CB -0.146 19.007 19.000 0.255 0.000 0.873 312 A HN 0.455 nan 8.150 nan 0.000 0.492 313 N N -0.204 118.617 118.700 0.202 0.000 2.679 313 N HA 0.111 4.851 4.740 -0.000 0.000 0.240 313 N C -2.822 172.775 175.510 0.145 0.000 1.537 313 N CA -0.526 52.573 53.050 0.081 0.000 0.793 313 N CB 1.109 39.578 38.487 -0.030 0.000 1.391 313 N HN 0.048 nan 8.380 nan 0.000 0.524 314 P HA -0.022 nan 4.420 nan 0.000 0.242 314 P C 0.383 177.789 177.300 0.177 0.000 1.197 314 P CA 1.001 64.240 63.100 0.232 0.000 0.765 314 P CB 0.038 31.878 31.700 0.234 0.000 0.936 315 T N -4.974 109.671 114.554 0.153 0.000 2.887 315 T HA 0.343 4.693 4.350 -0.000 0.000 0.288 315 T C 1.310 176.151 174.700 0.236 0.000 1.021 315 T CA -0.224 61.962 62.100 0.144 0.000 1.000 315 T CB 1.335 70.255 68.868 0.086 0.000 1.034 315 T HN -0.064 nan 8.240 nan 0.000 0.467 316 T N -0.041 114.649 114.554 0.226 0.000 2.759 316 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 316 T C 1.715 176.572 174.700 0.262 0.000 1.042 316 T CA 1.506 63.776 62.100 0.284 0.000 1.140 316 T CB -0.736 68.225 68.868 0.154 0.000 0.864 316 T HN 0.745 nan 8.240 nan 0.000 0.455 317 N N 0.877 119.664 118.700 0.144 0.000 2.223 317 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 317 N C 1.974 177.521 175.510 0.061 0.000 1.016 317 N CA 1.322 54.431 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 4.318 4.470 -0.000 0.000 0.230 318 S C 1.300 175.700 174.600 -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 62.597 63.200 -0.404 0.000 0.836 318 S HN 0.493 nan 8.310 nan 0.000 0.466 319 Y N 0.612 120.974 120.300 0.103 0.000 2.583 319 Y HA 0.140 4.689 4.550 -0.000 0.000 0.293 319 Y C 2.086 178.036 175.900 0.082 0.000 1.157 319 Y CA 0.369 58.525 58.100 0.092 0.000 1.315 319 Y CB 0.021 38.527 38.460 0.076 0.000 1.021 319 Y HN 0.045 nan 8.280 nan 0.000 0.536 320 K N 0.131 120.625 120.400 0.156 0.000 2.365 320 K HA -0.018 4.301 4.320 -0.000 0.000 0.197 320 K C 2.072 178.714 176.600 0.070 0.000 1.042 320 K CA 0.360 56.717 56.287 0.116 0.000 0.987 320 K CB 0.122 32.684 32.500 0.103 0.000 0.779 320 K HN 0.193 nan 8.250 nan 0.000 0.484 321 R N 0.375 120.912 120.500 0.061 0.000 2.066 321 R HA 0.091 4.431 4.340 -0.000 0.000 0.224 321 R C 0.150 176.510 176.300 0.100 0.000 1.122 321 R CA 0.517 56.650 56.100 0.055 0.000 0.974 321 R CB -0.049 30.295 30.300 0.072 0.000 0.871 321 R HN 0.022 nan 8.270 nan 0.000 0.435 322 L N 3.937 125.228 121.223 0.114 0.000 2.449 322 L HA 0.127 4.467 4.340 -0.000 0.000 0.266 322 L C -0.685 176.283 176.870 0.164 0.000 1.321 322 L CA -0.382 54.552 54.840 0.156 0.000 1.194 322 L CB -0.063 42.093 42.059 0.162 0.000 1.384 322 L HN 0.145 nan 8.230 nan 0.000 0.438 323 V N -0.031 119.982 119.914 0.165 0.000 3.147 323 V HA 0.650 4.770 4.120 -0.000 0.000 0.306 323 V C -2.763 173.377 176.094 0.076 0.000 1.209 323 V CA -2.530 59.862 62.300 0.153 0.000 1.023 323 V CB 1.888 33.824 31.823 0.189 0.000 1.059 323 V HN 0.097 nan 8.190 nan 0.000 0.435 324 P HA 0.476 nan 4.420 nan 0.000 0.269 324 P C 0.952 177.763 177.300 -0.814 0.000 1.215 324 P CA 1.733 64.412 63.100 -0.700 0.000 0.780 324 P CB 0.978 32.457 31.700 -0.369 0.000 0.898 325 G N 0.660 108.565 108.800 -1.493 0.000 2.195 325 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.246 325 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.246 325 G C 0.069 174.513 174.900 -0.760 0.000 0.984 325 G CA -0.179 44.377 45.100 -0.908 0.000 0.633 325 G HN 0.521 nan 8.290 nan 0.000 0.525 326 Y N 0.763 120.974 120.300 -0.150 0.000 2.672 326 Y HA 0.463 5.013 4.550 -0.000 0.000 0.272 326 Y C 1.051 177.010 175.900 0.098 0.000 1.055 326 Y CA -0.195 57.906 58.100 0.001 0.000 1.151 326 Y CB -0.012 38.447 38.460 -0.001 0.000 1.190 326 Y HN 0.395 nan 8.280 nan 0.000 0.574 327 E N -0.767 119.590 120.200 0.261 0.000 2.883 327 E HA -0.245 4.105 4.350 -0.000 0.000 0.271 327 E C 0.073 176.852 176.600 0.299 0.000 1.049 327 E CA 0.607 57.181 56.400 0.290 0.000 0.817 327 E CB -1.384 28.450 29.700 0.223 0.000 1.407 327 E HN 0.427 nan 8.360 nan 0.000 0.434 328 A N 1.101 124.113 122.820 0.320 0.000 2.277 328 A HA 0.560 4.880 4.320 -0.000 0.000 0.318 328 A C -2.482 175.296 177.584 0.324 0.000 1.339 328 A CA -1.405 50.804 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 0.314 nan 4.420 nan 0.000 0.285 329 P C 0.823 178.265 177.300 0.237 0.000 1.259 329 P CA -0.338 62.921 63.100 0.265 0.000 0.794 329 P CB 1.484 33.283 31.700 0.165 0.000 0.940 330 V N -0.653 119.390 119.914 0.215 0.000 3.570 330 V HA 0.221 4.341 4.120 -0.000 0.000 0.257 330 V C 0.720 176.869 176.094 0.092 0.000 1.272 330 V CA 0.421 62.811 62.300 0.149 0.000 1.079 330 V CB -0.584 31.332 31.823 0.155 0.000 0.829 330 V HN 0.250 nan 8.190 nan 0.000 0.454 331 M N 2.240 121.899 119.600 0.098 0.000 2.227 331 M HA 0.299 4.779 4.480 -0.000 0.000 0.349 331 M C -0.348 175.983 176.300 0.052 0.000 1.443 331 M CA -0.477 54.858 55.300 0.057 0.000 1.110 331 M CB 0.545 33.169 32.600 0.039 0.000 1.773 331 M HN 0.157 nan 8.290 nan 0.000 0.463 332 L N 4.147 125.386 121.223 0.027 0.000 2.391 332 L HA 0.389 4.728 4.340 -0.000 0.000 0.249 332 L C 0.314 177.218 176.870 0.055 0.000 1.308 332 L CA -0.005 54.852 54.840 0.029 0.000 1.209 332 L CB -1.644 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 2.133 125.002 122.820 0.082 0.000 2.564 333 A HA 0.832 5.151 4.320 -0.000 0.000 0.288 333 A C -1.553 176.132 177.584 0.168 0.000 1.164 333 A CA -0.535 51.567 52.037 0.107 0.000 0.712 333 A CB 1.527 20.536 19.000 0.015 0.000 1.303 333 A HN 0.333 nan 8.150 nan 0.000 0.418 334 Y N -1.072 119.178 120.300 -0.084 0.000 2.536 334 Y HA 0.898 5.447 4.550 -0.000 0.000 0.347 334 Y C -0.267 175.553 175.900 -0.134 0.000 1.000 334 Y CA -1.265 56.778 58.100 -0.095 0.000 1.051 334 Y CB 1.531 39.921 38.460 -0.118 0.000 1.259 334 Y HN 1.269 nan 8.280 nan 0.000 0.468 335 S N 0.242 115.880 115.700 -0.104 0.000 2.622 335 S HA 0.622 5.092 4.470 -0.000 0.000 0.275 335 S C -0.516 174.149 174.600 0.109 0.000 1.112 335 S CA -0.123 58.020 58.200 -0.095 0.000 0.837 335 S CB 0.777 63.911 63.200 -0.109 0.000 1.082 335 S HN 1.525 nan 8.310 nan 0.000 0.456 336 A N 2.131 125.083 122.820 0.219 0.000 2.115 336 A HA 0.281 4.601 4.320 -0.000 0.000 0.211 336 A C 1.647 179.252 177.584 0.035 0.000 1.169 336 A CA 1.107 53.212 52.037 0.113 0.000 0.787 336 A CB -0.309 18.721 19.000 0.050 0.000 0.858 336 A HN 0.834 nan 8.150 nan 0.000 0.474 337 R N 1.113 121.634 120.500 0.035 0.000 1.981 337 R HA 0.089 4.428 4.340 -0.000 0.000 0.207 337 R C 0.578 176.864 176.300 -0.023 0.000 1.375 337 R CA 0.951 57.049 56.100 -0.003 0.000 1.068 337 R CB -1.169 29.128 30.300 -0.005 0.000 0.890 337 R HN 0.256 nan 8.270 nan 0.000 0.481 338 N N 0.882 119.560 118.700 -0.037 0.000 2.365 338 N HA -0.062 4.677 4.740 -0.000 0.000 0.265 338 N C -0.476 174.989 175.510 -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 1.775 122.217 120.500 -0.096 0.000 2.586 339 R HA 0.174 4.514 4.340 -0.000 0.000 0.306 339 R C 0.411 176.614 176.300 -0.162 0.000 1.079 339 R CA -0.071 55.974 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 4.617 4.470 -0.000 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 0.352 nan 8.310 nan 0.000 0.521 341 A N 2.112 124.894 122.820 -0.064 0.000 2.366 341 A HA 0.505 4.824 4.320 -0.000 0.000 0.272 341 A C 1.305 178.916 177.584 0.044 0.000 1.135 341 A CA -0.339 51.697 52.037 -0.003 0.000 0.804 341 A CB 0.330 19.320 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 4.481 4.470 -0.000 0.000 0.231 342 S C 0.372 175.068 174.600 0.160 0.000 1.005 342 S CA 0.734 59.040 58.200 0.178 0.000 0.949 342 S CB -0.510 62.868 63.200 0.297 0.000 0.774 342 S HN 0.514 nan 8.310 nan 0.000 0.510 343 I N 1.535 122.188 120.570 0.139 0.000 2.378 343 I HA 0.473 4.643 4.170 -0.000 0.000 0.291 343 I C 0.213 176.381 176.117 0.084 0.000 0.992 343 I CA -0.368 61.001 61.300 0.116 0.000 1.154 343 I CB 1.483 39.571 38.000 0.146 0.000 1.315 343 I HN 0.017 nan 8.210 nan 0.000 0.448 344 R N 5.824 126.344 120.500 0.034 0.000 2.670 344 R HA 0.641 4.981 4.340 -0.000 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 5.584 126.185 120.570 0.053 0.000 2.330 345 I HA 0.272 4.441 4.170 -0.000 0.000 0.286 345 I C -2.053 174.061 176.117 -0.004 0.000 1.025 345 I CA -2.851 58.477 61.300 0.046 0.000 1.197 345 I CB 1.004 39.106 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 -0.052 63.011 63.100 -0.062 0.000 0.768 346 P CB 1.233 32.865 31.700 -0.113 0.000 0.848 347 V N 4.920 124.813 119.914 -0.035 0.000 2.546 347 V HA 0.373 4.492 4.120 -0.000 0.000 0.284 347 V C 0.702 176.774 176.094 -0.036 0.000 1.050 347 V CA -0.188 62.086 62.300 -0.044 0.000 0.981 347 V CB 1.430 33.223 31.823 -0.050 0.000 0.990 347 V HN 0.503 nan 8.190 nan 0.000 0.474 348 V N 3.848 123.739 119.914 -0.039 0.000 2.924 348 V HA 0.688 4.808 4.120 -0.000 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 1.801 33.607 31.823 -0.028 0.000 1.055 348 V HN 1.007 nan 8.190 nan 0.000 0.429 349 A N 4.734 127.539 122.820 -0.025 0.000 1.941 349 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 349 A C 1.566 179.136 177.584 -0.024 0.000 1.407 349 A CA 2.587 54.610 52.037 -0.023 0.000 0.766 349 A CB -1.348 17.642 19.000 -0.017 0.000 0.838 349 A HN 2.067 nan 8.150 nan 0.000 0.482 350 S N -0.393 115.294 115.700 -0.021 0.000 2.617 350 S HA 0.327 4.797 4.470 -0.000 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 0.305 63.495 63.200 -0.016 0.000 0.961 350 S HN 0.463 nan 8.310 nan 0.000 0.582 351 P HA 0.160 nan 4.420 nan 0.000 0.238 351 P C 0.857 178.139 177.300 -0.031 0.000 1.183 351 P CA 0.320 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 0.862 121.243 120.400 -0.031 0.000 2.218 352 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 352 K C 1.732 178.286 176.600 -0.076 0.000 1.046 352 K CA 1.398 57.660 56.287 -0.042 0.000 0.933 352 K CB -0.732 31.753 32.500 -0.025 0.000 0.728 352 K HN 0.141 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 0.128 4.448 4.320 -0.000 0.000 0.255 353 A C 0.544 178.064 177.584 -0.106 0.000 1.274 353 A CA -0.367 51.609 52.037 -0.103 0.000 0.920 353 A CB 0.058 19.018 19.000 -0.066 0.000 1.033 353 A HN 0.013 nan 8.150 nan 0.000 0.516 354 R N 1.578 122.030 120.500 -0.080 0.000 2.590 354 R HA 0.447 4.787 4.340 -0.000 0.000 0.274 354 R C 0.519 176.775 176.300 -0.075 0.000 1.061 354 R CA 0.670 56.738 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 2.612 123.074 120.500 -0.063 0.000 2.944 355 R HA 0.425 4.765 4.340 -0.000 0.000 0.270 355 R C -1.182 175.079 176.300 -0.065 0.000 0.989 355 R CA -0.937 55.105 56.100 -0.096 0.000 0.853 355 R CB 0.386 30.522 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 0.645 4.815 4.170 -0.000 0.000 0.306 356 I C -1.064 174.912 176.117 -0.235 0.000 1.078 356 I CA -0.855 60.380 61.300 -0.108 0.000 1.032 356 I CB 2.444 40.450 38.000 0.010 0.000 1.229 356 I HN 0.752 nan 8.210 nan 0.000 0.435 357 E N 3.765 123.847 120.200 -0.196 0.000 2.220 357 E HA 0.468 4.818 4.350 -0.000 0.000 0.256 357 E C -1.819 174.764 176.600 -0.027 0.000 0.881 357 E CA -0.731 55.581 56.400 -0.148 0.000 0.766 357 E CB 2.147 31.714 29.700 -0.221 0.000 1.187 357 E HN 0.614 nan 8.360 nan 0.000 0.419 358 V N 6.461 126.368 119.914 -0.012 0.000 2.334 358 V HA 0.206 4.326 4.120 -0.000 0.000 0.267 358 V C 1.364 177.393 176.094 -0.108 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 4.145 124.609 120.500 -0.060 0.000 2.193 359 R HA -0.054 4.285 4.340 -0.000 0.000 0.213 359 R C 1.812 178.157 176.300 0.076 0.000 1.055 359 R CA 1.320 57.369 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 -0.202 119.828 119.950 0.132 0.000 2.407 360 F HA 0.360 4.886 4.527 -0.000 0.000 0.299 360 F C -1.537 174.358 175.800 0.158 0.000 1.097 360 F CA -1.239 56.847 58.000 0.144 0.000 1.422 360 F CB -1.636 37.438 39.000 0.124 0.000 1.067 360 F HN -0.152 nan 8.300 nan 0.000 0.539 361 P HA 0.041 nan 4.420 nan 0.000 0.265 361 P C -0.806 176.571 177.300 0.128 0.000 1.187 361 P CA 0.410 63.526 63.100 0.026 0.000 0.766 361 P CB 0.678 32.347 31.700 -0.052 0.000 0.820 362 D N 2.522 123.000 120.400 0.129 0.000 2.497 362 D HA 0.372 5.012 4.640 -0.000 0.000 0.243 362 D C -2.230 174.134 176.300 0.107 0.000 1.039 362 D CA -1.990 52.083 54.000 0.121 0.000 1.052 362 D CB -0.324 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 -0.101 nan 4.420 nan 0.000 0.216 363 P C 1.227 178.563 177.300 0.060 0.000 1.150 363 P CA 2.246 65.413 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 -0.466 122.417 122.820 0.105 0.000 2.125 364 A HA 0.076 4.396 4.320 -0.000 0.000 0.219 364 A C 1.311 178.935 177.584 0.067 0.000 1.156 364 A CA 0.878 52.969 52.037 0.090 0.000 0.671 364 A CB -1.339 17.722 19.000 0.103 0.000 0.794 364 A HN 0.254 nan 8.150 nan 0.000 0.459 365 A N 0.657 123.514 122.820 0.063 0.000 2.498 365 A HA 0.303 4.622 4.320 -0.000 0.000 0.239 365 A C 0.504 178.086 177.584 -0.002 0.000 1.068 365 A CA -0.296 51.782 52.037 0.068 0.000 0.766 365 A CB -0.097 18.951 19.000 0.081 0.000 1.003 365 A HN 0.409 nan 8.150 nan 0.000 0.497 366 N N 3.020 121.748 118.700 0.045 0.000 2.405 366 N HA 0.125 4.865 4.740 -0.000 0.000 0.260 366 N C -1.834 173.557 175.510 -0.199 0.000 1.152 366 N CA -1.825 51.224 53.050 -0.002 0.000 0.948 366 N CB 0.823 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 64.306 63.100 -1.109 0.000 0.925 367 P CB -0.077 30.915 31.700 -1.181 0.000 0.793 368 Y N -0.860 119.129 120.300 -0.519 0.000 2.014 368 Y HA -0.237 4.312 4.550 -0.000 0.000 0.272 368 Y C 2.525 178.341 175.900 -0.141 0.000 1.164 368 Y CA 0.994 58.918 58.100 -0.294 0.000 1.114 368 Y CB -1.441 36.935 38.460 -0.140 0.000 0.961 368 Y HN -0.143 nan 8.280 nan 0.000 0.489 369 L N -1.002 120.296 121.223 0.125 0.000 2.012 369 L HA -0.299 4.041 4.340 -0.000 0.000 0.210 369 L C 2.797 179.760 176.870 0.156 0.000 1.073 369 L CA 1.492 56.445 54.840 0.189 0.000 0.748 369 L CB -1.106 41.046 42.059 0.155 0.000 0.891 369 L HN 0.507 nan 8.230 nan 0.000 0.431 370 C N 0.430 119.772 119.300 0.070 0.000 2.413 370 C HA -0.235 4.224 4.460 -0.000 0.000 0.277 370 C C 2.804 177.997 174.990 0.338 0.000 1.228 370 C CA 0.796 59.912 59.018 0.164 0.000 1.731 370 C CB -1.048 26.767 27.740 0.126 0.000 2.042 370 C HN 0.426 nan 8.230 nan 0.000 0.468 371 F N 1.297 121.223 119.950 -0.039 0.000 2.095 371 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 371 F C 2.778 178.601 175.800 0.039 0.000 1.104 371 F CA 0.968 58.834 58.000 -0.224 0.000 1.232 371 F CB -0.831 37.671 39.000 -0.829 0.000 0.987 371 F HN 0.362 nan 8.300 nan 0.000 0.475 372 A N 0.641 123.629 122.820 0.280 0.000 1.873 372 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 372 A C 2.373 180.138 177.584 0.301 0.000 1.193 372 A CA 2.144 54.356 52.037 0.291 0.000 0.629 372 A CB -1.352 17.836 19.000 0.313 0.000 0.826 372 A HN 0.369 nan 8.150 nan 0.000 0.447 373 A N -1.001 121.970 122.820 0.251 0.000 1.917 373 A HA -0.099 4.221 4.320 -0.000 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 0.167 0.000 0.633 373 A CB -0.567 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 4.214 4.340 -0.000 0.000 0.208 374 L C 2.462 179.517 176.870 0.308 0.000 1.073 374 L CA 1.535 56.596 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 4.108 4.340 -0.000 0.000 0.208 375 L C 2.420 179.422 176.870 0.220 0.000 1.073 375 L CA 1.770 56.856 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 -0.306 119.427 119.600 0.223 0.000 2.213 376 M HA -0.122 4.358 4.480 -0.000 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 0.190 0.000 1.105 376 M CB -1.470 31.160 32.600 0.051 0.000 1.385 376 M HN 0.370 nan 8.290 nan 0.000 0.417 377 A N 0.092 123.105 122.820 0.323 0.000 2.016 377 A HA 0.143 4.463 4.320 -0.000 0.000 0.217 377 A C 2.419 179.952 177.584 -0.085 0.000 1.162 377 A CA 1.530 53.653 52.037 0.142 0.000 0.662 377 A CB -1.114 17.943 19.000 0.095 0.000 0.812 377 A HN 0.496 nan 8.150 nan 0.000 0.450 378 G N -0.066 108.498 108.800 -0.392 0.000 2.394 378 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.215 378 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.215 378 G C 1.517 176.235 174.900 -0.303 0.000 1.165 378 G CA 0.876 45.344 45.100 -1.053 0.000 0.784 378 G HN 0.403 nan 8.290 nan 0.000 0.535 379 L N 0.518 121.730 121.223 -0.017 0.000 2.046 379 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 379 L C 2.536 179.491 176.870 0.142 0.000 1.077 379 L CA 1.493 56.438 54.840 0.174 0.000 0.747 379 L CB -0.401 41.843 42.059 0.307 0.000 0.896 379 L HN 0.266 nan 8.230 nan 0.000 0.432 380 D N 0.301 120.784 120.400 0.138 0.000 2.218 380 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 380 D C 1.955 178.288 176.300 0.055 0.000 0.976 380 D CA 1.321 55.405 54.000 0.140 0.000 0.853 380 D CB 0.256 41.190 40.800 0.224 0.000 0.939 380 D HN 0.338 nan 8.370 nan 0.000 0.481 381 G N 0.644 109.447 108.800 0.004 0.000 2.448 381 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.218 381 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.218 381 G C 1.855 176.733 174.900 -0.037 0.000 1.135 381 G CA 0.065 45.143 45.100 -0.037 0.000 0.784 381 G HN 0.283 nan 8.290 nan 0.000 0.543 382 I N -0.000 120.579 120.570 0.016 0.000 2.235 382 I HA -0.052 4.118 4.170 -0.000 0.000 0.241 382 I C 2.772 178.813 176.117 -0.127 0.000 1.085 382 I CA 0.864 62.162 61.300 -0.003 0.000 1.378 382 I CB -0.109 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 4.130 4.320 -0.000 0.000 0.214 383 K C 1.281 177.820 176.600 -0.101 0.000 1.050 383 K CA 1.767 58.034 56.287 -0.034 0.000 0.934 383 K CB -0.397 32.124 32.500 0.036 0.000 0.718 383 K HN 0.429 nan 8.250 nan 0.000 0.443 384 N N 1.391 120.031 118.700 -0.099 0.000 2.421 384 N HA -0.009 4.731 4.740 -0.000 0.000 0.201 384 N C -0.832 174.536 175.510 -0.236 0.000 1.198 384 N CA -0.055 52.923 53.050 -0.120 0.000 0.838 384 N CB 0.284 38.740 38.487 -0.053 0.000 1.011 384 N HN 0.076 nan 8.380 nan 0.000 0.463 385 K N 1.199 121.300 120.400 -0.498 0.000 3.356 385 K HA -0.194 4.125 4.320 -0.000 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 -1.038 0.000 0.688 385 K CB -1.647 30.427 32.500 -0.711 0.000 1.460 385 K HN 0.487 nan 8.250 nan 0.000 0.458 386 I N 1.729 122.208 120.570 -0.152 0.000 2.421 386 I HA 0.008 4.178 4.170 -0.000 0.000 0.291 386 I C 1.320 177.571 176.117 0.224 0.000 1.089 386 I CA -0.132 61.195 61.300 0.045 0.000 1.354 386 I CB 0.129 38.103 38.000 -0.043 0.000 1.413 386 I HN 0.130 nan 8.210 nan 0.000 0.513 387 H N 9.586 128.741 119.070 0.142 0.000 2.767 387 H HA 0.157 4.713 4.556 -0.000 0.000 0.316 387 H C -1.433 173.893 175.328 -0.003 0.000 1.059 387 H CA -1.243 54.864 56.048 0.098 0.000 1.461 387 H CB 1.758 31.568 29.762 0.080 0.000 1.475 387 H HN 0.445 nan 8.280 nan 0.000 0.531 388 P HA 0.057 nan 4.420 nan 0.000 0.242 388 P C 0.722 178.039 177.300 0.029 0.000 1.197 388 P CA 0.805 63.753 63.100 -0.253 0.000 0.765 388 P CB 0.495 31.808 31.700 -0.644 0.000 0.936 389 G N 0.957 109.897 108.800 0.233 0.000 2.598 389 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 389 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 389 G C -0.721 174.343 174.900 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 1.402 121.676 120.200 0.123 0.000 2.266 390 E HA 0.495 4.845 4.350 -0.000 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 -0.007 62.420 63.100 -1.121 0.000 0.776 391 P CB 0.466 31.286 31.700 -1.466 0.000 0.876 392 M N 3.050 122.396 119.600 -0.423 0.000 2.108 392 M HA 0.110 4.589 4.480 -0.000 0.000 0.347 392 M C 0.205 176.411 176.300 -0.156 0.000 1.326 392 M CA 0.597 55.769 55.300 -0.213 0.000 1.126 392 M CB 0.023 32.532 32.600 -0.152 0.000 1.606 392 M HN 0.282 nan 8.290 nan 0.000 0.462 393 D N 1.566 121.904 120.400 -0.104 0.000 2.571 393 D HA 0.123 4.763 4.640 -0.000 0.000 0.239 393 D C 0.738 177.008 176.300 -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 4.595 4.320 -0.000 0.000 0.325 394 K C 0.257 176.824 176.600 -0.055 0.000 0.984 394 K CA -0.320 55.938 56.287 -0.050 0.000 1.266 394 K CB 0.261 32.734 32.500 -0.046 0.000 1.423 394 K HN -0.086 nan 8.250 nan 0.000 0.614 395 N N 0.177 118.847 118.700 -0.050 0.000 2.508 395 N HA 0.150 4.890 4.740 -0.000 0.000 0.285 395 N C 0.866 176.325 175.510 -0.084 0.000 1.144 395 N CA -0.274 52.743 53.050 -0.054 0.000 0.978 395 N CB 0.861 39.329 38.487 -0.031 0.000 1.180 395 N HN 0.342 nan 8.380 nan 0.000 0.484 396 L N -0.038 121.118 121.223 -0.113 0.000 1.877 396 L HA -0.069 4.270 4.340 -0.000 0.000 0.239 396 L C 0.855 177.578 176.870 -0.246 0.000 1.081 396 L CA 1.037 55.736 54.840 -0.235 0.000 0.878 396 L CB -0.692 41.240 42.059 -0.211 0.000 0.909 396 L HN 0.593 nan 8.230 nan 0.000 0.434 397 Y N -1.138 119.163 120.300 0.001 0.000 2.222 397 Y HA 0.071 4.621 4.550 -0.000 0.000 0.290 397 Y C 0.927 176.834 175.900 0.012 0.000 1.123 397 Y CA 0.866 58.971 58.100 0.009 0.000 1.120 397 Y CB 0.249 38.711 38.460 0.004 0.000 1.060 397 Y HN 0.404 nan 8.280 nan 0.000 0.508 398 D N -0.108 120.396 120.400 0.173 0.000 2.749 398 D HA 0.143 4.783 4.640 -0.000 0.000 0.338 398 D C 0.439 176.774 176.300 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 0.085 0.000 1.080 398 D HN 0.095 nan 8.370 nan 0.000 0.497 399 L N 0.655 121.904 121.223 0.043 0.000 2.500 399 L HA 0.368 4.708 4.340 -0.000 0.000 0.219 399 L C -1.119 175.761 176.870 0.017 0.000 1.057 399 L CA 0.369 55.223 54.840 0.023 0.000 0.854 399 L CB -0.957 41.108 42.059 0.010 0.000 1.078 399 L HN 0.035 nan 8.230 nan 0.000 0.480 400 P HA -0.113 nan 4.420 nan 0.000 0.213 400 P C -1.704 175.605 177.300 0.015 0.000 1.176 400 P CA 1.417 64.526 63.100 0.014 0.000 0.919 400 P CB -1.464 30.247 31.700 0.018 0.000 0.791 401 P HA -0.074 nan 4.420 nan 0.000 0.233 401 P C 0.634 177.942 177.300 0.013 0.000 1.576 401 P CA 0.718 63.829 63.100 0.018 0.000 0.962 401 P CB -1.152 30.561 31.700 0.022 0.000 1.859 402 E N 0.477 120.682 120.200 0.009 0.000 2.415 402 E HA -0.065 4.285 4.350 -0.000 0.000 0.197 402 E C 0.814 177.416 176.600 0.004 0.000 1.007 402 E CA 0.613 57.017 56.400 0.006 0.000 0.890 402 E CB 0.299 30.002 29.700 0.003 0.000 0.891 402 E HN 0.356 nan 8.360 nan 0.000 0.496 403 E N 0.448 120.651 120.200 0.004 0.000 3.085 403 E HA 0.296 4.646 4.350 -0.000 0.000 0.179 403 E C -0.714 175.889 176.600 0.005 0.000 0.951 403 E CA 0.318 56.720 56.400 0.003 0.000 1.326 403 E CB 0.629 30.329 29.700 0.000 0.000 1.043 403 E HN 0.231 nan 8.360 nan 0.000 0.457 404 A N 2.319 125.143 122.820 0.008 0.000 2.046 404 A HA -0.205 4.115 4.320 -0.000 0.000 0.265 404 A C -0.015 177.575 177.584 0.010 0.000 1.343 404 A CA 0.802 52.845 52.037 0.011 0.000 0.749 404 A CB -0.934 18.072 19.000 0.010 0.000 1.171 404 A HN 0.190 nan 8.150 nan 0.000 0.316 405 K N 1.064 121.471 120.400 0.011 0.000 2.419 405 K HA 0.128 4.448 4.320 -0.000 0.000 0.282 405 K C 0.600 177.207 176.600 0.012 0.000 1.056 405 K CA 0.509 56.801 56.287 0.008 0.000 1.035 405 K CB 0.404 32.907 32.500 0.006 0.000 0.921 405 K HN 0.783 nan 8.250 nan 0.000 0.472 406 E N 3.286 123.491 120.200 0.009 0.000 3.012 406 E HA 0.152 4.502 4.350 -0.000 0.000 0.228 406 E C 0.541 177.144 176.600 0.006 0.000 1.184 406 E CA -0.393 56.012 56.400 0.009 0.000 1.407 406 E CB -0.753 28.951 29.700 0.007 0.000 1.438 406 E HN 0.504 nan 8.360 nan 0.000 0.435 407 I N -2.068 118.506 120.570 0.006 0.000 2.945 407 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 407 I C -1.723 174.395 176.117 0.002 0.000 1.093 407 I CA -2.513 58.789 61.300 0.003 0.000 1.336 407 I CB 0.128 38.129 38.000 0.002 0.000 1.435 407 I HN -0.043 nan 8.210 nan 0.000 0.593 408 P HA 0.005 nan 4.420 nan 0.000 0.264 408 P C -1.222 176.071 177.300 -0.012 0.000 1.179 408 P CA 0.384 63.476 63.100 -0.013 0.000 0.763 408 P CB 0.690 32.376 31.700 -0.023 0.000 0.806 409 Q N 0.235 120.024 119.800 -0.020 0.000 2.456 409 Q HA 0.409 4.749 4.340 -0.000 0.000 0.284 409 Q C -0.379 175.589 176.000 -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 -0.508 119.357 119.914 -0.081 0.000 3.287 410 V HA 0.459 4.579 4.120 -0.000 0.000 0.306 410 V C 0.362 176.452 176.094 -0.006 0.000 1.103 410 V CA -0.486 61.736 62.300 -0.129 0.000 1.159 410 V CB 0.045 31.754 31.823 -0.190 0.000 1.036 410 V HN 0.866 nan 8.190 nan 0.000 0.487 411 A N 2.814 125.653 122.820 0.031 0.000 2.565 411 A HA 0.425 4.744 4.320 -0.000 0.000 0.237 411 A C 1.539 179.158 177.584 0.059 0.000 1.053 411 A CA 0.429 52.494 52.037 0.047 0.000 0.755 411 A CB -0.282 18.757 19.000 0.065 0.000 0.980 411 A HN 1.751 nan 8.150 nan 0.000 0.506 412 G N 1.077 109.856 108.800 -0.034 0.000 2.464 412 G HA2 0.248 4.208 3.960 -0.000 0.000 0.217 412 G HA3 0.248 4.208 3.960 -0.000 0.000 0.217 412 G C 0.807 175.595 174.900 -0.187 0.000 1.138 412 G CA 1.230 46.313 45.100 -0.029 0.000 0.793 412 G HN 1.375 nan 8.290 nan 0.000 0.539 413 S N -1.560 113.864 115.700 -0.460 0.000 2.851 413 S HA 0.548 5.018 4.470 -0.000 0.000 0.313 413 S C 0.535 174.427 174.600 -1.180 0.000 1.163 413 S CA -0.516 57.250 58.200 -0.724 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 1.003 121.791 121.223 -0.726 0.000 2.168 414 L HA 0.360 4.699 4.340 -0.000 0.000 0.203 414 L C 2.489 179.290 176.870 -0.116 0.000 1.078 414 L CA 1.800 56.458 54.840 -0.303 0.000 0.780 414 L CB -0.952 41.141 42.059 0.056 0.000 0.939 414 L HN 0.989 nan 8.230 nan 0.000 0.451 415 E N -0.294 119.844 120.200 -0.104 0.000 2.097 415 E HA -0.334 4.015 4.350 -0.000 0.000 0.196 415 E C 1.987 178.561 176.600 -0.043 0.000 1.000 415 E CA 1.771 58.145 56.400 -0.045 0.000 0.804 415 E CB -0.076 29.597 29.700 -0.044 0.000 0.740 415 E HN 0.672 nan 8.360 nan 0.000 0.454 416 E N -0.011 120.134 120.200 -0.090 0.000 2.005 416 E HA -0.236 4.114 4.350 -0.000 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 -0.065 0.000 0.825 416 E CB -0.322 29.316 29.700 -0.102 0.000 0.769 416 E HN 0.315 nan 8.360 nan 0.000 0.456 417 A N 0.990 123.793 122.820 -0.027 0.000 1.971 417 A HA -0.234 4.086 4.320 -0.000 0.000 0.222 417 A C 2.250 179.890 177.584 0.094 0.000 1.182 417 A CA 1.727 53.809 52.037 0.074 0.000 0.649 417 A CB -0.815 18.301 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 4.149 4.340 -0.000 0.000 0.206 418 L C 2.717 179.628 176.870 0.069 0.000 1.074 418 L CA 1.595 56.496 54.840 0.102 0.000 0.746 418 L CB -0.764 41.354 42.059 0.097 0.000 0.896 418 L HN 0.676 nan 8.230 nan 0.000 0.435 419 N N 0.823 119.549 118.700 0.044 0.000 2.132 419 N HA -0.250 4.490 4.740 -0.000 0.000 0.191 419 N C 1.723 177.255 175.510 0.036 0.000 1.015 419 N CA 1.739 54.809 53.050 0.033 0.000 0.864 419 N CB 0.107 38.605 38.487 0.018 0.000 1.006 419 N HN 0.341 nan 8.380 nan 0.000 0.430 420 A N 1.560 124.404 122.820 0.041 0.000 1.877 420 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 420 A C 2.308 179.931 177.584 0.064 0.000 1.186 420 A CA 1.281 53.348 52.037 0.050 0.000 0.620 420 A CB -0.894 18.138 19.000 0.052 0.000 0.822 420 A HN 0.398 nan 8.150 nan 0.000 0.443 421 L N 0.141 121.401 121.223 0.062 0.000 2.191 421 L HA -0.160 4.179 4.340 -0.000 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 41.526 42.059 0.005 0.000 0.908 421 L HN 0.469 nan 8.230 nan 0.000 0.438 422 D N -0.331 120.086 120.400 0.029 0.000 2.088 422 D HA -0.220 4.420 4.640 -0.000 0.000 0.191 422 D C 2.021 178.333 176.300 0.020 0.000 0.992 422 D CA 2.336 56.350 54.000 0.024 0.000 0.831 422 D CB -0.237 40.583 40.800 0.033 0.000 0.973 422 D HN 0.427 nan 8.370 nan 0.000 0.447 423 L N 0.014 121.256 121.223 0.032 0.000 1.937 423 L HA -0.132 4.207 4.340 -0.000 0.000 0.213 423 L C 1.861 178.763 176.870 0.053 0.000 1.077 423 L CA 1.404 56.266 54.840 0.037 0.000 0.758 423 L CB -0.903 41.179 42.059 0.039 0.000 0.888 423 L HN 0.065 nan 8.230 nan 0.000 0.433 424 D N 0.526 120.977 120.400 0.085 0.000 2.489 424 D HA -0.108 4.531 4.640 -0.000 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 -0.582 119.938 120.500 0.033 0.000 2.280 425 R HA -0.012 4.328 4.340 -0.000 0.000 0.207 425 R C 1.237 177.448 176.300 -0.148 0.000 1.043 425 R CA 0.341 56.377 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 1.748 121.945 120.200 -0.005 0.000 2.058 426 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 426 E C 1.755 178.331 176.600 -0.039 0.000 0.997 426 E CA 1.738 58.138 56.400 -0.000 0.000 0.801 426 E CB -0.447 29.289 29.700 0.061 0.000 0.746 426 E HN 0.675 nan 8.360 nan 0.000 0.450 427 F N -0.418 119.407 119.950 -0.208 0.000 2.408 427 F HA -0.082 4.444 4.527 -0.000 0.000 0.300 427 F C 1.728 177.389 175.800 -0.232 0.000 1.090 427 F CA 0.386 58.238 58.000 -0.246 0.000 1.427 427 F CB -0.140 38.576 39.000 -0.475 0.000 1.070 427 F HN -0.073 nan 8.300 nan 0.000 0.549 428 L N 1.120 121.729 121.223 -1.023 0.000 2.209 428 L HA 0.059 4.399 4.340 -0.000 0.000 0.207 428 L C 2.144 178.852 176.870 -0.270 0.000 1.094 428 L CA 1.184 55.532 54.840 -0.821 0.000 0.790 428 L CB -1.164 40.204 42.059 -1.152 0.000 0.932 428 L HN 0.156 nan 8.230 nan 0.000 0.447 429 K N 0.004 120.277 120.400 -0.211 0.000 2.365 429 K HA 0.097 4.416 4.320 -0.000 0.000 0.199 429 K C 1.006 177.561 176.600 -0.075 0.000 1.045 429 K CA 0.341 56.581 56.287 -0.079 0.000 0.962 429 K CB -0.140 32.325 32.500 -0.057 0.000 0.759 429 K HN 0.241 nan 8.250 nan 0.000 0.469 430 A N 0.909 123.658 122.820 -0.119 0.000 2.555 430 A HA 0.278 4.598 4.320 -0.000 0.000 0.233 430 A C 1.372 178.861 177.584 -0.158 0.000 1.060 430 A CA 0.720 52.707 52.037 -0.084 0.000 0.759 430 A CB -0.597 18.334 19.000 -0.114 0.000 0.995 430 A HN 0.535 nan 8.150 nan 0.000 0.506 431 G N 0.620 109.507 108.800 0.144 0.000 2.200 431 G HA2 0.097 4.056 3.960 -0.000 0.000 0.267 431 G HA3 0.097 4.056 3.960 -0.000 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 0.015 0.000 2.225 432 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.267 432 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.267 432 G C 1.270 176.131 174.900 -0.066 0.000 1.024 432 G CA 1.067 46.157 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 0.181 4.301 4.120 -0.000 0.000 0.243 433 V C 1.423 177.347 176.094 -0.284 0.000 1.042 433 V CA 1.694 63.889 62.300 -0.176 0.000 1.000 433 V CB -0.346 31.384 31.823 -0.156 0.000 0.637 433 V HN 0.320 nan 8.190 nan 0.000 0.446 434 F N 0.191 120.027 119.950 -0.189 0.000 2.421 434 F HA 0.502 5.029 4.527 -0.000 0.000 0.337 434 F C 0.582 176.292 175.800 -0.150 0.000 1.105 434 F CA -0.423 57.468 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 -1.260 113.311 114.554 0.028 0.000 2.952 435 T HA 0.260 4.610 4.350 -0.000 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 -0.005 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 1.170 121.574 120.400 0.007 0.000 2.087 436 D HA -0.120 4.520 4.640 -0.000 0.000 0.192 436 D C 1.844 178.158 176.300 0.025 0.000 0.993 436 D CA 1.835 55.842 54.000 0.013 0.000 0.828 436 D CB -0.046 40.758 40.800 0.008 0.000 0.968 436 D HN 0.838 nan 8.370 nan 0.000 0.448 437 E N 1.514 121.724 120.200 0.017 0.000 2.204 437 E HA -0.042 4.308 4.350 -0.000 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 -0.588 29.126 29.700 0.023 0.000 0.756 437 E HN 0.241 nan 8.360 nan 0.000 0.477 438 A N 1.301 124.127 122.820 0.009 0.000 1.877 438 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 438 A C 2.308 179.966 177.584 0.124 0.000 1.186 438 A CA 1.449 53.494 52.037 0.013 0.000 0.620 438 A CB -0.677 18.290 19.000 -0.054 0.000 0.822 438 A HN 0.261 nan 8.150 nan 0.000 0.443 439 I N -0.376 120.267 120.570 0.122 0.000 2.353 439 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 439 I C 1.594 177.787 176.117 0.127 0.000 1.119 439 I CA 1.208 62.575 61.300 0.111 0.000 1.417 439 I CB -0.390 37.624 38.000 0.023 0.000 1.078 439 I HN 0.272 nan 8.210 nan 0.000 0.421 440 D N 1.154 121.611 120.400 0.096 0.000 2.224 440 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 440 D C 2.220 178.589 176.300 0.115 0.000 0.965 440 D CA 1.285 55.340 54.000 0.091 0.000 0.852 440 D CB 0.111 40.947 40.800 0.061 0.000 0.947 440 D HN 0.327 nan 8.370 nan 0.000 0.494 441 A N 0.437 123.338 122.820 0.134 0.000 1.873 441 A HA -0.195 4.124 4.320 -0.000 0.000 0.215 441 A C 2.156 179.844 177.584 0.173 0.000 1.186 441 A CA 0.963 53.086 52.037 0.144 0.000 0.616 441 A CB -1.028 18.068 19.000 0.159 0.000 0.823 441 A HN 0.253 nan 8.150 nan 0.000 0.442 442 Y N 0.648 121.006 120.300 0.096 0.000 2.081 442 Y HA -0.256 4.294 4.550 -0.000 0.000 0.280 442 Y C 2.071 178.018 175.900 0.078 0.000 1.163 442 Y CA 2.079 60.238 58.100 0.100 0.000 1.135 442 Y CB -0.342 38.185 38.460 0.112 0.000 0.970 442 Y HN 0.274 nan 8.280 nan 0.000 0.498 443 I N 0.048 120.799 120.570 0.302 0.000 2.194 443 I HA -0.406 3.764 4.170 -0.000 0.000 0.246 443 I C 2.666 178.829 176.117 0.076 0.000 1.093 443 I CA 1.327 62.739 61.300 0.188 0.000 1.355 443 I CB -0.797 37.294 38.000 0.152 0.000 1.046 443 I HN 0.376 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 4.140 4.320 -0.000 0.000 0.217 444 A C 2.314 179.901 177.584 0.005 0.000 1.186 444 A CA 1.494 53.555 52.037 0.039 0.000 0.624 444 A CB -0.848 18.182 19.000 0.050 0.000 0.822 444 A HN 0.375 nan 8.150 nan 0.000 0.444 445 L N -1.070 120.137 121.223 -0.028 0.000 1.994 445 L HA -0.200 4.139 4.340 -0.000 0.000 0.208 445 L C 2.879 179.696 176.870 -0.088 0.000 1.071 445 L CA 1.334 56.132 54.840 -0.069 0.000 0.745 445 L CB -0.496 41.484 42.059 -0.132 0.000 0.892 445 L HN 0.285 nan 8.230 nan 0.000 0.431 446 R N -0.182 120.233 120.500 -0.141 0.000 2.120 446 R HA -0.075 4.264 4.340 -0.000 0.000 0.234 446 R C 2.234 178.522 176.300 -0.019 0.000 1.123 446 R CA 0.816 56.858 56.100 -0.098 0.000 0.975 446 R CB -0.666 29.561 30.300 -0.121 0.000 0.866 446 R HN 0.322 nan 8.270 nan 0.000 0.446 447 R N 1.329 121.827 120.500 -0.004 0.000 2.096 447 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 447 R C 2.053 178.358 176.300 0.008 0.000 1.127 447 R CA 1.589 57.697 56.100 0.013 0.000 0.968 447 R CB -0.159 30.154 30.300 0.021 0.000 0.861 447 R HN 0.606 nan 8.270 nan 0.000 0.440 448 E N 0.131 120.331 120.200 0.000 0.000 2.158 448 E HA -0.118 4.231 4.350 -0.000 0.000 0.191 448 E C 1.390 177.991 176.600 0.002 0.000 0.982 448 E CA 0.711 57.112 56.400 0.003 0.000 0.823 448 E CB -0.123 29.578 29.700 0.001 0.000 0.766 448 E HN 0.367 nan 8.360 nan 0.000 0.468 449 E N 1.210 121.407 120.200 -0.004 0.000 2.047 449 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 449 E C 1.740 178.349 176.600 0.015 0.000 0.987 449 E CA 1.441 57.841 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 4.442 4.640 -0.000 0.000 0.198 450 D C 1.508 177.822 176.300 0.024 0.000 0.990 450 D CA 1.343 55.362 54.000 0.031 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 -0.229 120.181 120.400 0.018 0.000 2.104 451 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 451 D C 2.240 178.552 176.300 0.020 0.000 0.994 451 D CA 0.741 54.751 54.000 0.017 0.000 0.830 451 D CB -0.153 40.655 40.800 0.014 0.000 0.959 451 D HN 0.311 nan 8.370 nan 0.000 0.452 452 R N 0.376 120.887 120.500 0.019 0.000 2.080 452 R HA -0.103 4.237 4.340 -0.000 0.000 0.236 452 R C 2.445 178.762 176.300 0.028 0.000 1.137 452 R CA 0.967 57.079 56.100 0.021 0.000 0.943 452 R CB -0.767 29.541 30.300 0.014 0.000 0.846 452 R HN 0.152 nan 8.270 nan 0.000 0.431 453 V N 0.989 120.922 119.914 0.031 0.000 2.427 453 V HA -0.204 3.915 4.120 -0.000 0.000 0.248 453 V C 2.374 178.502 176.094 0.056 0.000 1.051 453 V CA 1.605 63.933 62.300 0.047 0.000 1.048 453 V CB -0.543 31.313 31.823 0.055 0.000 0.666 453 V HN 0.302 nan 8.190 nan 0.000 0.456 454 R N -0.820 119.705 120.500 0.041 0.000 2.148 454 R HA 0.015 4.355 4.340 -0.000 0.000 0.227 454 R C 2.107 178.427 176.300 0.033 0.000 1.103 454 R CA 1.276 57.397 56.100 0.034 0.000 0.983 454 R CB -0.164 30.148 30.300 0.020 0.000 0.874 454 R HN 0.473 nan 8.270 nan 0.000 0.451 455 M N -1.018 118.602 119.600 0.033 0.000 2.516 455 M HA 0.045 4.525 4.480 -0.000 0.000 0.259 455 M C 0.281 176.608 176.300 0.044 0.000 1.146 455 M CA 0.525 55.843 55.300 0.031 0.000 1.122 455 M CB 0.765 33.380 32.600 0.025 0.000 1.341 455 M HN -0.186 nan 8.290 nan 0.000 0.478 456 T N 2.837 117.424 114.554 0.055 0.000 2.794 456 T HA 0.274 4.624 4.350 -0.000 0.000 0.296 456 T C -2.270 172.493 174.700 0.104 0.000 0.949 456 T CA -0.986 61.156 62.100 0.070 0.000 1.101 456 T CB 0.676 69.578 68.868 0.056 0.000 0.905 456 T HN -0.021 nan 8.240 nan 0.000 0.516 457 P HA 0.066 nan 4.420 nan 0.000 0.265 457 P C -0.620 176.834 177.300 0.256 0.000 1.187 457 P CA 0.007 63.221 63.100 0.190 0.000 0.766 457 P CB 0.300 32.163 31.700 0.272 0.000 0.820 458 H N 3.749 122.917 119.070 0.163 0.000 2.473 458 H HA 0.231 4.787 4.556 -0.000 0.000 0.327 458 H C -1.565 173.931 175.328 0.279 0.000 1.105 458 H CA -1.960 54.185 56.048 0.162 0.000 1.280 458 H CB 1.175 30.992 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 1.304 64.573 63.100 0.282 0.000 0.880 459 P CB 0.174 31.876 31.700 0.003 0.000 0.791 460 V N 0.096 120.330 119.914 0.535 0.000 2.568 460 V HA -0.256 3.863 4.120 -0.000 0.000 0.253 460 V C 2.140 178.307 176.094 0.121 0.000 1.072 460 V CA 1.751 64.201 62.300 0.249 0.000 1.084 460 V CB -1.252 30.623 31.823 0.086 0.000 0.676 460 V HN 0.268 nan 8.190 nan 0.000 0.469 461 E N -0.503 119.812 120.200 0.192 0.000 2.204 461 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 461 E C 2.047 178.628 176.600 -0.031 0.000 0.990 461 E CA 1.293 57.745 56.400 0.086 0.000 0.821 461 E CB -0.198 29.532 29.700 0.050 0.000 0.750 461 E HN 0.659 nan 8.360 nan 0.000 0.477 462 F N 1.202 121.239 119.950 0.145 0.000 2.234 462 F HA -0.063 4.463 4.527 -0.000 0.000 0.296 462 F C 2.458 178.307 175.800 0.082 0.000 1.089 462 F CA 0.943 59.035 58.000 0.153 0.000 1.343 462 F CB -0.222 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 4.131 4.350 -0.000 0.000 0.194 463 E C 2.029 178.599 176.600 -0.050 0.000 0.997 463 E CA 1.294 57.725 56.400 0.052 0.000 0.801 463 E CB -0.102 29.604 29.700 0.011 0.000 0.746 463 E HN 0.187 nan 8.360 nan 0.000 0.450 464 L N -0.514 120.582 121.223 -0.212 0.000 2.179 464 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 464 L C 1.288 177.844 176.870 -0.523 0.000 1.096 464 L CA 1.515 56.040 54.840 -0.525 0.000 0.779 464 L CB -0.294 41.125 42.059 -1.066 0.000 0.922 464 L HN 0.289 nan 8.230 nan 0.000 0.443 465 Y N -4.620 115.685 120.300 0.007 0.000 2.432 465 Y HA 0.084 4.634 4.550 -0.000 0.000 0.252 465 Y C 1.903 177.810 175.900 0.011 0.000 1.097 465 Y CA -1.041 57.045 58.100 -0.023 0.000 1.250 465 Y CB -0.699 37.703 38.460 -0.096 0.000 1.245 465 Y HN 0.005 nan 8.280 nan 0.000 0.522 466 Y N 1.250 121.610 120.300 0.100 0.000 2.151 466 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 466 Y C 1.849 177.800 175.900 0.085 0.000 1.166 466 Y CA 2.136 60.304 58.100 0.113 0.000 1.163 466 Y CB -0.116 38.458 38.460 0.189 0.000 0.974 466 Y HN -0.064 nan 8.280 nan 0.000 0.511 467 S N -0.339 115.462 115.700 0.168 0.000 2.743 467 S HA 0.120 4.589 4.470 -0.000 0.000 0.230 467 S C 0.529 175.141 174.600 0.020 0.000 0.950 467 S CA -0.116 58.131 58.200 0.078 0.000 0.976 467 S CB -0.493 62.792 63.200 0.140 0.000 0.779 467 S HN 0.153 nan 8.310 nan 0.000 0.487 468 V N 0.000 119.919 119.914 0.009 0.000 2.409 468 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 468 V CA 0.000 62.309 62.300 0.015 0.000 1.235 468 V CB 0.000 31.845 31.823 0.037 0.000 1.184 468 V HN 0.000 nan 8.190 nan 0.000 0.556