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_K 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 1.944 124.525 122.820 -0.399 0.000 1.865 2 A HA -0.091 4.229 4.320 -0.001 0.000 0.217 2 A C 2.030 179.371 177.584 -0.405 0.000 1.191 2 A CA 2.221 53.768 52.037 -0.816 0.000 0.623 2 A CB -0.992 17.605 19.000 -0.672 0.000 0.826 2 A HN 0.898 nan 8.150 nan 0.000 0.444 3 E N -0.306 119.782 120.200 -0.187 0.000 2.023 3 E HA -0.282 4.067 4.350 -0.001 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 -0.819 28.864 29.700 -0.029 0.000 0.755 3 E HN 0.762 nan 8.360 nan 0.000 0.449 4 H N -0.165 118.861 119.070 -0.072 0.000 2.292 4 H HA -0.173 4.383 4.556 -0.001 0.000 0.292 4 H C 2.018 177.348 175.328 0.004 0.000 1.100 4 H CA 2.195 58.226 56.048 -0.028 0.000 1.238 4 H CB -0.109 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 1.561 121.389 119.914 -0.142 0.000 2.282 5 V HA -0.302 3.817 4.120 -0.001 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 0.069 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 -0.001 0.000 0.210 6 L C 2.882 179.776 176.870 0.040 0.000 1.076 6 L CA 2.912 57.790 54.840 0.063 0.000 0.749 6 L CB -1.837 40.259 42.059 0.062 0.000 0.893 6 L HN 0.693 nan 8.230 nan 0.000 0.432 7 T N -2.399 112.173 114.554 0.030 0.000 2.777 7 T HA -0.280 4.070 4.350 -0.001 0.000 0.266 7 T C 1.929 176.647 174.700 0.029 0.000 1.040 7 T CA 1.469 63.590 62.100 0.036 0.000 1.141 7 T CB -0.196 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 0.131 4.610 4.480 -0.001 0.000 0.264 8 M C 1.907 178.258 176.300 0.084 0.000 1.064 8 M CA 1.187 56.502 55.300 0.025 0.000 1.093 8 M CB -0.244 32.287 32.600 -0.115 0.000 1.401 8 M HN 0.331 nan 8.290 nan 0.000 0.440 9 L N -0.613 120.644 121.223 0.055 0.000 2.072 9 L HA -0.184 4.155 4.340 -0.001 0.000 0.205 9 L C 1.658 178.563 176.870 0.058 0.000 1.079 9 L CA 1.263 56.140 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 -0.001 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 38.499 38.487 0.017 0.000 0.972 10 N HN 0.315 nan 8.380 nan 0.000 0.435 11 E N -0.224 119.975 120.200 -0.001 0.000 2.208 11 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 11 E C 0.543 177.035 176.600 -0.181 0.000 0.988 11 E CA 0.869 57.215 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 -0.145 118.928 119.070 0.007 0.000 2.674 12 H HA 0.157 4.712 4.556 -0.001 0.000 0.274 12 H C -0.452 174.882 175.328 0.010 0.000 1.121 12 H CA 0.202 56.256 56.048 0.010 0.000 1.132 12 H CB 0.568 30.336 29.762 0.010 0.000 1.606 12 H HN 0.208 nan 8.280 nan 0.000 0.558 13 E N 0.674 120.929 120.200 0.091 0.000 2.199 13 E HA -0.150 4.200 4.350 -0.001 0.000 0.208 13 E C -0.320 176.311 176.600 0.052 0.000 1.310 13 E CA 0.061 56.492 56.400 0.051 0.000 0.709 13 E CB -1.280 28.444 29.700 0.040 0.000 1.127 13 E HN 0.091 nan 8.360 nan 0.000 0.354 14 V N 1.169 121.118 119.914 0.059 0.000 2.585 14 V HA -0.083 4.036 4.120 -0.001 0.000 0.296 14 V C 1.550 177.614 176.094 -0.051 0.000 1.035 14 V CA 0.482 62.804 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 0.277 nan 8.190 nan 0.000 0.483 15 K N 3.107 123.455 120.400 -0.086 0.000 2.244 15 K HA 0.282 4.601 4.320 -0.001 0.000 0.200 15 K C -0.038 176.128 176.600 -0.723 0.000 1.052 15 K CA 0.859 56.919 56.287 -0.378 0.000 0.980 15 K CB 0.331 32.638 32.500 -0.321 0.000 0.838 15 K HN 0.533 nan 8.250 nan 0.000 0.481 16 F N -0.493 119.448 119.950 -0.015 0.000 2.640 16 F HA 0.433 4.959 4.527 -0.001 0.000 0.324 16 F C -0.339 175.457 175.800 -0.008 0.000 1.077 16 F CA -1.262 56.717 58.000 -0.035 0.000 0.965 16 F CB 1.600 40.592 39.000 -0.014 0.000 1.351 16 F HN -0.484 nan 8.300 nan 0.000 0.487 17 V N 0.790 120.821 119.914 0.195 0.000 2.525 17 V HA 0.311 4.431 4.120 -0.001 0.000 0.299 17 V C -1.519 174.656 176.094 0.135 0.000 1.034 17 V CA -0.641 61.729 62.300 0.116 0.000 0.863 17 V CB 1.792 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 3.996 124.489 120.400 0.156 0.000 2.373 18 D HA 0.497 5.137 4.640 -0.001 0.000 0.227 18 D C -0.724 175.656 176.300 0.133 0.000 1.091 18 D CA -0.309 53.798 54.000 0.177 0.000 0.840 18 D CB 1.220 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 0.415 4.755 4.340 -0.001 0.000 0.285 19 L C 0.472 177.428 176.870 0.145 0.000 1.074 19 L CA 0.144 55.061 54.840 0.129 0.000 0.817 19 L CB 0.530 42.655 42.059 0.110 0.000 1.168 19 L HN 0.344 nan 8.230 nan 0.000 0.434 20 R N 4.330 124.906 120.500 0.128 0.000 2.750 20 R HA 0.798 5.138 4.340 -0.001 0.000 0.281 20 R C -1.035 175.377 176.300 0.186 0.000 0.972 20 R CA -0.675 55.470 56.100 0.075 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 -0.001 0.000 0.316 21 F C -1.283 174.569 175.800 0.088 0.000 1.155 21 F CA -0.969 57.060 58.000 0.048 0.000 0.937 21 F CB 1.674 40.705 39.000 0.053 0.000 1.361 21 F HN 0.199 nan 8.300 nan 0.000 0.472 22 T N 1.541 116.320 114.554 0.376 0.000 2.807 22 T HA 0.319 4.668 4.350 -0.001 0.000 0.279 22 T C -0.963 173.976 174.700 0.400 0.000 0.993 22 T CA -0.627 61.616 62.100 0.238 0.000 0.970 22 T CB 1.286 70.348 68.868 0.324 0.000 0.950 22 T HN 0.800 nan 8.240 nan 0.000 0.441 23 D N 1.804 122.288 120.400 0.141 0.000 2.411 23 D HA 0.109 4.748 4.640 -0.001 0.000 0.251 23 D C 0.944 177.355 176.300 0.184 0.000 1.201 23 D CA -0.314 53.699 54.000 0.022 0.000 0.996 23 D CB 0.874 41.510 40.800 -0.274 0.000 1.101 23 D HN 0.315 nan 8.370 nan 0.000 0.504 24 T N 0.617 115.271 114.554 0.166 0.000 2.652 24 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 24 T C 1.759 176.590 174.700 0.219 0.000 1.039 24 T CA 1.816 64.098 62.100 0.302 0.000 1.153 24 T CB -0.204 68.858 68.868 0.323 0.000 0.863 24 T HN 0.435 nan 8.240 nan 0.000 0.428 25 K N -0.065 120.377 120.400 0.071 0.000 2.209 25 K HA 0.065 4.384 4.320 -0.001 0.000 0.204 25 K C 1.623 178.277 176.600 0.091 0.000 1.048 25 K CA 1.053 57.364 56.287 0.040 0.000 0.940 25 K CB -0.091 32.392 32.500 -0.029 0.000 0.729 25 K HN 0.482 nan 8.250 nan 0.000 0.451 26 G N -0.026 108.828 108.800 0.091 0.000 2.260 26 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.179 26 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.179 26 G C -0.393 174.526 174.900 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 -0.001 0.000 0.284 27 K C 0.470 177.023 176.600 -0.077 0.000 1.044 27 K CA -0.290 55.978 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 3.618 123.772 120.200 -0.075 0.000 2.344 28 E HA -0.019 4.331 4.350 -0.001 0.000 0.270 28 E C -0.556 175.895 176.600 -0.249 0.000 1.021 28 E CA -0.229 56.087 56.400 -0.140 0.000 0.887 28 E CB 0.522 30.167 29.700 -0.092 0.000 0.997 28 E HN 0.443 nan 8.360 nan 0.000 0.429 29 Q N 2.902 122.385 119.800 -0.528 0.000 2.297 29 Q HA 0.354 4.694 4.340 -0.001 0.000 0.269 29 Q C -0.243 175.483 176.000 -0.456 0.000 1.051 29 Q CA -0.736 54.695 55.803 -0.620 0.000 0.869 29 Q CB 1.954 29.994 28.738 -1.164 0.000 1.346 29 Q HN 0.711 nan 8.270 nan 0.000 0.457 30 H N -2.247 116.620 119.070 -0.339 0.000 3.016 30 H HA 0.765 5.321 4.556 -0.001 0.000 0.362 30 H C -1.657 173.637 175.328 -0.056 0.000 1.233 30 H CA -0.913 55.042 56.048 -0.155 0.000 1.124 30 H CB 1.536 31.241 29.762 -0.094 0.000 1.850 30 H HN 0.399 nan 8.280 nan 0.000 0.549 31 V N 1.555 121.433 119.914 -0.059 0.000 2.891 31 V HA 0.454 4.574 4.120 -0.001 0.000 0.304 31 V C -1.087 175.003 176.094 -0.005 0.000 1.171 31 V CA -0.235 61.984 62.300 -0.134 0.000 0.943 31 V CB 2.310 34.086 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 -0.001 0.000 0.280 32 T C -0.761 173.949 174.700 0.015 0.000 0.995 32 T CA -0.240 61.870 62.100 0.017 0.000 1.009 32 T CB 1.438 70.283 68.868 -0.040 0.000 0.955 32 T HN 0.478 nan 8.240 nan 0.000 0.452 33 I N 3.897 124.493 120.570 0.043 0.000 2.545 33 I HA 0.437 4.606 4.170 -0.001 0.000 0.292 33 I C -2.496 173.623 176.117 0.002 0.000 1.040 33 I CA -2.631 58.654 61.300 -0.025 0.000 1.068 33 I CB 2.307 40.209 38.000 -0.163 0.000 1.251 33 I HN 0.370 nan 8.210 nan 0.000 0.424 34 P HA 0.147 nan 4.420 nan 0.000 0.269 34 P C 0.080 177.095 177.300 -0.475 0.000 1.209 34 P CA -0.118 62.720 63.100 -0.436 0.000 0.776 34 P CB 0.768 31.951 31.700 -0.862 0.000 0.876 35 A N 3.130 125.689 122.820 -0.434 0.000 1.978 35 A HA -0.255 4.065 4.320 -0.001 0.000 0.220 35 A C 1.732 179.207 177.584 -0.182 0.000 1.170 35 A CA 2.205 54.096 52.037 -0.243 0.000 0.636 35 A CB -1.739 17.157 19.000 -0.173 0.000 0.810 35 A HN 0.798 nan 8.150 nan 0.000 0.448 36 H N -1.550 117.445 119.070 -0.124 0.000 2.491 36 H HA 0.019 4.575 4.556 -0.001 0.000 0.290 36 H C 1.453 176.724 175.328 -0.095 0.000 1.050 36 H CA 1.360 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 0.131 4.470 4.340 -0.001 0.000 0.209 37 Q C -0.028 175.829 176.000 -0.237 0.000 0.961 37 Q CA 0.177 55.951 55.803 -0.048 0.000 0.945 37 Q CB 0.361 29.000 28.738 -0.164 0.000 1.012 37 Q HN 0.364 nan 8.270 nan 0.000 0.515 38 V N 3.400 123.187 119.914 -0.213 0.000 2.348 38 V HA 0.162 4.282 4.120 -0.001 0.000 0.270 38 V C 0.056 176.201 176.094 0.084 0.000 1.037 38 V CA -0.488 61.700 62.300 -0.187 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 4.351 123.166 118.700 0.193 0.000 3.229 39 N HA 0.644 5.384 4.740 -0.001 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 1.049 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 0.163 123.117 122.820 0.224 0.000 1.859 40 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 40 A C 1.696 179.408 177.584 0.214 0.000 1.209 40 A CA 2.378 54.539 52.037 0.207 0.000 0.639 40 A CB -1.297 17.778 19.000 0.125 0.000 0.835 40 A HN 0.853 nan 8.150 nan 0.000 0.450 41 E N -0.640 119.658 120.200 0.163 0.000 2.204 41 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 41 E C 1.952 178.630 176.600 0.130 0.000 0.989 41 E CA 1.285 57.762 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 0.974 120.931 119.950 0.011 0.000 2.147 42 F HA -0.249 4.278 4.527 -0.001 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 -0.102 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 0.718 120.488 119.950 -0.300 0.000 2.206 43 F HA -0.078 4.449 4.527 -0.001 0.000 0.298 43 F C 2.249 177.915 175.800 -0.224 0.000 1.090 43 F CA 1.546 59.322 58.000 -0.374 0.000 1.323 43 F CB -0.238 38.652 39.000 -0.183 0.000 1.028 43 F HN -0.023 nan 8.300 nan 0.000 0.492 44 E N -0.360 119.872 120.200 0.054 0.000 2.250 44 E HA -0.111 4.239 4.350 -0.001 0.000 0.192 44 E C 1.469 178.061 176.600 -0.013 0.000 0.986 44 E CA 1.014 57.430 56.400 0.027 0.000 0.849 44 E CB 0.025 29.751 29.700 0.044 0.000 0.797 44 E HN 0.544 nan 8.360 nan 0.000 0.482 45 E N -0.178 120.007 120.200 -0.025 0.000 2.562 45 E HA 0.234 4.584 4.350 -0.001 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 0.608 30.314 29.700 0.012 0.000 1.048 45 E HN 0.095 nan 8.360 nan 0.000 0.488 46 G N 1.677 110.410 108.800 -0.111 0.000 2.601 46 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.261 46 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.261 46 G C -0.556 174.415 174.900 0.117 0.000 1.289 46 G CA 0.061 45.104 45.100 -0.094 0.000 0.920 46 G HN 0.152 nan 8.290 nan 0.000 0.571 47 K N -0.841 119.651 120.400 0.153 0.000 2.395 47 K HA 0.633 4.952 4.320 -0.001 0.000 0.247 47 K C 0.029 176.718 176.600 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 2.090 121.768 119.600 0.129 0.000 2.274 48 M HA 0.458 4.938 4.480 -0.001 0.000 0.344 48 M C -0.299 176.139 176.300 0.231 0.000 1.161 48 M CA -0.471 54.906 55.300 0.128 0.000 1.126 48 M CB -0.090 32.541 32.600 0.052 0.000 1.522 48 M HN 0.597 nan 8.290 nan 0.000 0.461 49 F N 0.090 120.020 119.950 -0.035 0.000 2.725 49 F HA 0.465 4.992 4.527 -0.001 0.000 0.309 49 F C -1.590 174.193 175.800 -0.029 0.000 1.132 49 F CA -1.429 56.558 58.000 -0.022 0.000 0.957 49 F CB 1.113 40.107 39.000 -0.010 0.000 1.286 49 F HN 0.555 nan 8.300 nan 0.000 0.440 50 D N 1.746 121.932 120.400 -0.357 0.000 2.313 50 D HA 0.466 5.106 4.640 -0.001 0.000 0.239 50 D C 0.916 176.977 176.300 -0.397 0.000 1.142 50 D CA -0.081 53.679 54.000 -0.401 0.000 0.847 50 D CB 1.791 42.513 40.800 -0.130 0.000 1.082 50 D HN 0.907 nan 8.370 nan 0.000 0.480 51 G N 2.198 110.706 108.800 -0.486 0.000 2.623 51 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.214 51 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.214 51 G C 1.466 176.440 174.900 0.124 0.000 1.138 51 G CA 0.370 45.464 45.100 -0.010 0.000 0.794 51 G HN 0.549 nan 8.290 nan 0.000 0.535 52 S N 1.218 116.931 115.700 0.022 0.000 2.414 52 S HA -0.211 4.258 4.470 -0.001 0.000 0.241 52 S C 1.955 176.593 174.600 0.063 0.000 1.079 52 S CA 2.094 60.322 58.200 0.046 0.000 1.087 52 S CB -0.330 62.873 63.200 0.004 0.000 0.927 52 S HN 0.298 nan 8.310 nan 0.000 0.456 53 S N 0.841 116.576 115.700 0.058 0.000 2.667 53 S HA 0.446 4.915 4.470 -0.001 0.000 0.251 53 S C -0.008 174.607 174.600 0.025 0.000 1.075 53 S CA -0.228 57.997 58.200 0.040 0.000 1.130 53 S CB -0.362 62.860 63.200 0.036 0.000 0.795 53 S HN 0.429 nan 8.310 nan 0.000 0.462 54 I N 0.892 121.470 120.570 0.014 0.000 2.646 54 I HA 0.416 4.586 4.170 -0.001 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 2.864 111.528 108.800 -0.228 0.000 2.255 55 G HA2 0.322 4.282 3.960 -0.001 0.000 0.267 55 G HA3 0.322 4.282 3.960 -0.001 0.000 0.267 55 G C 0.958 175.794 174.900 -0.107 0.000 1.177 55 G CA 0.552 45.562 45.100 -0.149 0.000 1.027 55 G HN 1.194 nan 8.290 nan 0.000 0.437 56 G N 1.761 110.595 108.800 0.057 0.000 2.225 56 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.267 56 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.267 56 G C 0.567 175.766 174.900 0.499 0.000 1.024 56 G CA 0.683 45.910 45.100 0.211 0.000 0.784 56 G HN 0.696 nan 8.290 nan 0.000 0.507 57 W N -0.040 121.343 121.300 0.140 0.000 2.714 57 W HA 0.402 5.062 4.660 -0.001 0.000 0.353 57 W C 1.330 177.916 176.519 0.111 0.000 0.999 57 W CA -1.232 56.235 57.345 0.203 0.000 1.629 57 W CB 0.071 29.670 29.460 0.233 0.000 1.106 57 W HN 0.104 nan 8.180 nan 0.000 0.545 58 K N 0.711 121.293 120.400 0.303 0.000 2.544 58 K HA 0.165 4.484 4.320 -0.001 0.000 0.274 58 K C 0.823 177.504 176.600 0.135 0.000 0.962 58 K CA 1.912 58.297 56.287 0.163 0.000 0.946 58 K CB -0.116 32.454 32.500 0.115 0.000 0.905 58 K HN 0.201 nan 8.250 nan 0.000 0.521 59 G N 2.279 111.124 108.800 0.075 0.000 2.906 59 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.235 59 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.235 59 G C -0.170 174.736 174.900 0.010 0.000 3.666 59 G CA -0.691 44.433 45.100 0.041 0.000 0.647 59 G HN 0.614 nan 8.290 nan 0.000 0.417 60 I N 0.512 121.091 120.570 0.014 0.000 3.496 60 I HA 0.106 4.275 4.170 -0.001 0.000 0.301 60 I C 0.870 176.981 176.117 -0.010 0.000 1.217 60 I CA 0.645 61.946 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 -0.556 118.134 118.700 -0.017 0.000 2.496 61 N HA -0.054 4.685 4.740 -0.001 0.000 0.262 61 N C 1.365 176.851 175.510 -0.039 0.000 0.981 61 N CA -0.037 53.000 53.050 -0.023 0.000 0.903 61 N CB 0.009 38.489 38.487 -0.012 0.000 1.737 61 N HN 0.292 nan 8.380 nan 0.000 0.715 62 E N 1.160 121.333 120.200 -0.045 0.000 2.372 62 E HA 0.078 4.428 4.350 -0.001 0.000 0.201 62 E C 0.036 176.564 176.600 -0.119 0.000 0.938 62 E CA 0.462 56.821 56.400 -0.069 0.000 0.944 62 E CB 0.015 29.684 29.700 -0.051 0.000 0.937 62 E HN 0.185 nan 8.360 nan 0.000 0.495 63 S N 1.663 117.285 115.700 -0.130 0.000 4.053 63 S HA 0.063 4.533 4.470 -0.001 0.000 0.184 63 S C -0.158 174.268 174.600 -0.291 0.000 1.324 63 S CA -0.375 57.690 58.200 -0.224 0.000 0.956 63 S CB -0.534 62.577 63.200 -0.148 0.000 1.503 63 S HN 0.071 nan 8.310 nan 0.000 0.440 64 D N 2.335 122.564 120.400 -0.285 0.000 2.485 64 D HA 0.405 5.044 4.640 -0.001 0.000 0.229 64 D C -0.358 175.722 176.300 -0.366 0.000 1.101 64 D CA -0.225 53.586 54.000 -0.316 0.000 0.906 64 D CB 0.650 41.333 40.800 -0.195 0.000 1.019 64 D HN 0.379 nan 8.370 nan 0.000 0.516 65 M N 1.021 120.283 119.600 -0.563 0.000 2.513 65 M HA 0.351 4.831 4.480 -0.001 0.000 0.291 65 M C -0.321 175.864 176.300 -0.192 0.000 1.190 65 M CA -0.775 54.258 55.300 -0.446 0.000 0.960 65 M CB 1.809 34.083 32.600 -0.542 0.000 1.517 65 M HN -0.063 nan 8.290 nan 0.000 0.499 66 V N 2.065 121.954 119.914 -0.042 0.000 2.435 66 V HA 0.429 4.549 4.120 -0.001 0.000 0.290 66 V C -0.590 175.566 176.094 0.104 0.000 1.030 66 V CA -0.820 61.521 62.300 0.070 0.000 0.881 66 V CB 1.239 33.056 31.823 -0.010 0.000 0.983 66 V HN 0.565 nan 8.190 nan 0.000 0.445 67 L N 5.215 126.498 121.223 0.099 0.000 2.261 67 L HA 0.464 4.804 4.340 -0.001 0.000 0.289 67 L C -0.141 176.701 176.870 -0.046 0.000 1.059 67 L CA -0.225 54.587 54.840 -0.046 0.000 0.816 67 L CB 1.148 43.138 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 4.888 4.480 -0.001 0.000 0.350 68 M C -2.371 173.865 176.300 -0.106 0.000 1.143 68 M CA -2.622 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 -0.984 176.313 177.300 -0.006 0.000 1.195 69 P CA 0.229 63.229 63.100 -0.167 0.000 0.768 69 P CB 0.497 31.835 31.700 -0.603 0.000 0.838 70 D N 2.256 122.700 120.400 0.074 0.000 2.464 70 D HA 0.290 4.929 4.640 -0.001 0.000 0.243 70 D C 1.297 177.694 176.300 0.161 0.000 1.104 70 D CA -0.783 53.278 54.000 0.102 0.000 0.883 70 D CB 0.756 41.596 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 4.055 4.320 -0.001 0.000 0.222 71 A C 2.141 179.800 177.584 0.125 0.000 1.175 71 A CA 2.446 54.585 52.037 0.170 0.000 0.651 71 A CB -0.506 18.444 19.000 -0.083 0.000 0.815 71 A HN 0.617 nan 8.150 nan 0.000 0.459 72 S N -0.404 115.357 115.700 0.102 0.000 2.387 72 S HA -0.161 4.308 4.470 -0.001 0.000 0.226 72 S C 1.914 176.580 174.600 0.110 0.000 1.026 72 S CA 1.833 60.095 58.200 0.103 0.000 0.972 72 S CB -1.498 61.743 63.200 0.068 0.000 0.814 72 S HN 0.924 nan 8.310 nan 0.000 0.477 73 T N 0.457 115.071 114.554 0.099 0.000 3.098 73 T HA 0.315 4.665 4.350 -0.001 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 68.017 68.868 0.081 0.000 0.908 73 T HN 0.656 nan 8.240 nan 0.000 0.526 74 A N 0.951 123.825 122.820 0.090 0.000 2.548 74 A HA 0.536 4.856 4.320 -0.001 0.000 0.247 74 A C 0.020 177.620 177.584 0.027 0.000 1.067 74 A CA -0.239 51.833 52.037 0.057 0.000 0.757 74 A CB -0.079 18.945 19.000 0.040 0.000 0.996 74 A HN 0.808 nan 8.150 nan 0.000 0.504 75 V N 4.967 124.878 119.914 -0.006 0.000 3.023 75 V HA 0.293 4.412 4.120 -0.001 0.000 0.294 75 V C -0.746 175.293 176.094 -0.092 0.000 1.324 75 V CA -1.010 61.265 62.300 -0.041 0.000 0.979 75 V CB 1.714 33.522 31.823 -0.024 0.000 1.093 75 V HN 0.806 nan 8.190 nan 0.000 0.434 76 I N 4.129 124.605 120.570 -0.157 0.000 2.815 76 I HA 0.113 4.283 4.170 -0.001 0.000 0.291 76 I C 0.617 176.617 176.117 -0.194 0.000 1.209 76 I CA 0.638 61.814 61.300 -0.206 0.000 1.431 76 I CB 0.266 38.057 38.000 -0.348 0.000 1.351 76 I HN 0.705 nan 8.210 nan 0.000 0.585 77 D N 8.822 129.101 120.400 -0.201 0.000 2.295 77 D HA 0.171 4.811 4.640 -0.001 0.000 0.248 77 D C -1.687 174.428 176.300 -0.309 0.000 1.154 77 D CA -1.396 52.416 54.000 -0.314 0.000 0.857 77 D CB 2.005 42.453 40.800 -0.587 0.000 1.117 77 D HN 0.302 nan 8.370 nan 0.000 0.468 78 P HA 0.060 nan 4.420 nan 0.000 0.255 78 P C 0.631 177.636 177.300 -0.493 0.000 1.248 78 P CA 0.162 62.959 63.100 -0.506 0.000 0.807 78 P CB 0.115 31.416 31.700 -0.665 0.000 1.150 79 F N -1.154 118.736 119.950 -0.099 0.000 2.553 79 F HA 0.278 4.805 4.527 -0.001 0.000 0.282 79 F C 1.507 177.410 175.800 0.173 0.000 1.089 79 F CA -0.616 57.378 58.000 -0.010 0.000 1.411 79 F CB -0.882 38.072 39.000 -0.078 0.000 1.125 79 F HN -0.280 nan 8.300 nan 0.000 0.610 80 F N 0.601 120.668 119.950 0.195 0.000 2.563 80 F HA 0.178 4.704 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 57.645 58.000 0.111 0.000 1.307 80 F CB 0.712 39.760 39.000 0.079 0.000 1.115 80 F HN -0.001 nan 8.300 nan 0.000 0.592 81 A N 2.535 125.503 122.820 0.248 0.000 1.898 81 A HA -0.112 4.208 4.320 -0.001 0.000 0.216 81 A C 0.163 177.836 177.584 0.149 0.000 1.181 81 A CA 0.980 53.108 52.037 0.151 0.000 0.620 81 A CB -0.580 18.474 19.000 0.091 0.000 0.819 81 A HN 0.766 nan 8.150 nan 0.000 0.442 82 D N -0.574 119.928 120.400 0.169 0.000 2.177 82 D HA 0.398 5.037 4.640 -0.001 0.000 0.247 82 D C -0.262 176.187 176.300 0.248 0.000 1.063 82 D CA -0.178 53.949 54.000 0.211 0.000 0.867 82 D CB 1.201 42.181 40.800 0.300 0.000 1.168 82 D HN 0.022 nan 8.370 nan 0.000 0.445 83 S N 1.457 117.271 115.700 0.190 0.000 2.752 83 S HA 0.154 4.624 4.470 -0.001 0.000 0.329 83 S C -0.142 174.573 174.600 0.193 0.000 1.204 83 S CA -0.124 58.168 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 0.486 nan 8.310 nan 0.000 0.533 84 T N 4.323 119.003 114.554 0.211 0.000 2.863 84 T HA 0.603 4.953 4.350 -0.001 0.000 0.285 84 T C -0.792 173.973 174.700 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 70.361 68.868 0.420 0.000 1.004 84 T HN 0.387 nan 8.240 nan 0.000 0.455 85 L N 4.596 125.874 121.223 0.091 0.000 2.295 85 L HA 0.667 5.006 4.340 -0.001 0.000 0.285 85 L C -0.734 176.169 176.870 0.055 0.000 1.035 85 L CA -0.737 54.122 54.840 0.032 0.000 0.806 85 L CB 0.640 42.718 42.059 0.032 0.000 1.214 85 L HN 0.724 nan 8.230 nan 0.000 0.426 86 I N 5.896 126.472 120.570 0.010 0.000 2.428 86 I HA 0.410 4.580 4.170 -0.001 0.000 0.296 86 I C -0.444 175.697 176.117 0.041 0.000 0.985 86 I CA -0.317 60.989 61.300 0.011 0.000 1.260 86 I CB 1.259 39.216 38.000 -0.071 0.000 1.389 86 I HN 0.471 nan 8.210 nan 0.000 0.484 87 I N 5.079 125.690 120.570 0.068 0.000 2.534 87 I HA 0.310 4.480 4.170 -0.001 0.000 0.286 87 I C -0.258 175.913 176.117 0.089 0.000 1.094 87 I CA -0.626 60.731 61.300 0.095 0.000 1.055 87 I CB 1.976 40.062 38.000 0.142 0.000 1.225 87 I HN 0.545 nan 8.210 nan 0.000 0.435 88 R N 4.511 125.059 120.500 0.080 0.000 2.491 88 R HA 0.498 4.838 4.340 -0.001 0.000 0.283 88 R C -1.088 175.265 176.300 0.088 0.000 1.072 88 R CA 0.217 56.370 56.100 0.087 0.000 1.048 88 R CB 0.663 31.013 30.300 0.084 0.000 0.983 88 R HN 0.698 nan 8.270 nan 0.000 0.450 89 C N 2.245 121.610 119.300 0.107 0.000 2.719 89 C HA 0.531 4.991 4.460 -0.001 0.000 0.327 89 C C -0.859 174.158 174.990 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 -0.001 0.000 0.245 90 D C -0.792 175.467 176.300 -0.069 0.000 1.009 90 D CA -0.171 53.804 54.000 -0.041 0.000 0.870 90 D CB 1.668 42.438 40.800 -0.050 0.000 1.251 90 D HN 0.224 nan 8.370 nan 0.000 0.460 91 I N 2.811 123.330 120.570 -0.085 0.000 2.297 91 I HA 0.255 4.425 4.170 -0.001 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 0.329 38.215 38.000 -0.190 0.000 1.396 91 I HN 0.144 nan 8.210 nan 0.000 0.476 92 L N 4.321 125.494 121.223 -0.083 0.000 2.334 92 L HA 0.460 4.799 4.340 -0.001 0.000 0.270 92 L C 0.359 177.155 176.870 -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 3.543 123.682 120.200 -0.101 0.000 2.316 93 E HA 0.180 4.529 4.350 -0.001 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 30.419 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 0.724 177.984 177.300 -0.066 0.000 1.204 94 P CA 0.970 64.013 63.100 -0.095 0.000 0.768 94 P CB 1.052 32.685 31.700 -0.112 0.000 0.842 95 G N 3.252 112.023 108.800 -0.048 0.000 4.754 95 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.222 95 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.222 95 G C 1.345 176.226 174.900 -0.032 0.000 1.377 95 G CA 1.169 46.247 45.100 -0.036 0.000 0.942 95 G HN 0.698 nan 8.290 nan 0.000 0.671 96 T N -0.400 114.133 114.554 -0.036 0.000 2.665 96 T HA 0.002 4.352 4.350 -0.001 0.000 0.268 96 T C 1.669 176.351 174.700 -0.029 0.000 1.035 96 T CA 2.351 64.433 62.100 -0.030 0.000 1.151 96 T CB -0.255 68.594 68.868 -0.031 0.000 0.862 96 T HN 1.657 nan 8.240 nan 0.000 0.438 97 L N 0.994 122.194 121.223 -0.038 0.000 4.040 97 L HA -0.140 4.200 4.340 -0.001 0.000 0.410 97 L C 1.402 178.253 176.870 -0.032 0.000 1.187 97 L CA 1.302 56.120 54.840 -0.037 0.000 0.956 97 L CB -1.698 40.343 42.059 -0.030 0.000 2.022 97 L HN 0.748 nan 8.230 nan 0.000 0.897 98 Q N -0.020 119.761 119.800 -0.031 0.000 2.247 98 Q HA 0.486 4.825 4.340 -0.001 0.000 0.211 98 Q C 0.785 176.764 176.000 -0.036 0.000 0.861 98 Q CA 1.071 56.856 55.803 -0.029 0.000 0.949 98 Q CB 1.112 29.836 28.738 -0.023 0.000 1.115 98 Q HN 0.914 nan 8.270 nan 0.000 0.507 99 G N 1.515 110.293 108.800 -0.036 0.000 3.305 99 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.649 99 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.649 99 G C -1.508 173.380 174.900 -0.020 0.000 1.255 99 G CA -0.705 44.370 45.100 -0.042 0.000 1.137 99 G HN 0.194 nan 8.290 nan 0.000 0.535 100 Y N 2.633 122.812 120.300 -0.202 0.000 2.717 100 Y HA 0.165 4.715 4.550 -0.001 0.000 0.330 100 Y C 1.482 177.230 175.900 -0.253 0.000 1.217 100 Y CA 0.464 58.409 58.100 -0.258 0.000 1.506 100 Y CB 0.795 39.023 38.460 -0.386 0.000 1.268 100 Y HN 0.641 nan 8.280 nan 0.000 0.561 101 D N 3.633 123.773 120.400 -0.434 0.000 2.182 101 D HA -0.174 4.466 4.640 -0.001 0.000 0.201 101 D C 1.654 177.544 176.300 -0.683 0.000 0.986 101 D CA 1.686 55.391 54.000 -0.491 0.000 0.847 101 D CB 0.210 40.800 40.800 -0.350 0.000 0.942 101 D HN 0.580 nan 8.370 nan 0.000 0.467 102 R N -0.173 119.544 120.500 -1.305 0.000 2.334 102 R HA 0.108 4.448 4.340 -0.001 0.000 0.212 102 R C -0.178 175.772 176.300 -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 1.076 121.121 120.400 -0.592 0.000 2.342 103 D HA 0.025 4.665 4.640 -0.001 0.000 0.260 103 D C -1.727 174.465 176.300 -0.180 0.000 1.278 103 D CA -2.176 51.677 54.000 -0.244 0.000 0.910 103 D CB 1.284 41.972 40.800 -0.185 0.000 1.079 103 D HN -0.100 nan 8.370 nan 0.000 0.496 104 P HA -0.161 nan 4.420 nan 0.000 0.217 104 P C 1.308 178.420 177.300 -0.313 0.000 1.148 104 P CA 1.003 64.050 63.100 -0.088 0.000 0.828 104 P CB 0.178 31.949 31.700 0.119 0.000 0.783 105 R N -0.762 119.437 120.500 -0.501 0.000 2.090 105 R HA -0.035 4.305 4.340 -0.001 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 -0.623 0.000 0.869 105 R HN 0.086 nan 8.270 nan 0.000 0.440 106 S N 0.733 116.287 115.700 -0.243 0.000 2.356 106 S HA -0.083 4.387 4.470 -0.001 0.000 0.223 106 S C 1.847 176.326 174.600 -0.202 0.000 1.032 106 S CA 1.179 59.269 58.200 -0.183 0.000 1.005 106 S CB -0.125 62.974 63.200 -0.167 0.000 0.867 106 S HN 0.285 nan 8.310 nan 0.000 0.449 107 I N 1.635 122.038 120.570 -0.278 0.000 2.264 107 I HA -0.250 3.920 4.170 -0.001 0.000 0.248 107 I C 2.637 178.605 176.117 -0.249 0.000 1.111 107 I CA 1.194 62.268 61.300 -0.376 0.000 1.382 107 I CB -0.527 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 0.854 123.586 122.820 -0.146 0.000 1.898 108 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 108 A C 2.329 179.919 177.584 0.009 0.000 1.181 108 A CA 1.497 53.530 52.037 -0.007 0.000 0.620 108 A CB -0.365 18.704 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 4.236 4.320 -0.001 0.000 0.206 109 K C 2.316 178.921 176.600 0.007 0.000 1.050 109 K CA 1.281 57.568 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 0.371 nan 8.250 nan 0.000 0.439 110 R N 0.484 120.961 120.500 -0.038 0.000 2.096 110 R HA -0.163 4.177 4.340 -0.001 0.000 0.240 110 R C 2.413 178.735 176.300 0.035 0.000 1.139 110 R CA 1.576 57.662 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 0.207 nan 8.270 nan 0.000 0.436 111 A N 1.214 124.042 122.820 0.013 0.000 1.940 111 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 111 A C 1.916 179.603 177.584 0.172 0.000 1.176 111 A CA 1.392 53.474 52.037 0.076 0.000 0.631 111 A CB -0.321 18.727 19.000 0.080 0.000 0.814 111 A HN 0.321 nan 8.150 nan 0.000 0.446 112 E N -0.246 120.039 120.200 0.142 0.000 2.150 112 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 112 E C 1.266 177.956 176.600 0.150 0.000 0.985 112 E CA 1.076 57.571 56.400 0.158 0.000 0.814 112 E CB -0.190 29.587 29.700 0.128 0.000 0.752 112 E HN 0.571 nan 8.360 nan 0.000 0.466 113 D N 0.399 120.877 120.400 0.131 0.000 2.084 113 D HA -0.174 4.466 4.640 -0.001 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 1.540 121.869 120.300 0.050 0.000 2.384 114 Y HA -0.167 4.383 4.550 -0.001 0.000 0.289 114 Y C 2.072 178.018 175.900 0.076 0.000 1.152 114 Y CA 0.928 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 0.040 121.427 121.223 0.274 0.000 2.044 115 L HA -0.183 4.157 4.340 -0.001 0.000 0.205 115 L C 2.324 179.244 176.870 0.083 0.000 1.075 115 L CA 1.752 56.716 54.840 0.207 0.000 0.747 115 L CB -0.476 41.720 42.059 0.229 0.000 0.903 115 L HN 0.237 nan 8.230 nan 0.000 0.435 116 R N -0.559 119.986 120.500 0.074 0.000 2.115 116 R HA -0.098 4.241 4.340 -0.001 0.000 0.230 116 R C 2.264 178.561 176.300 -0.004 0.000 1.111 116 R CA 1.136 57.260 56.100 0.040 0.000 0.976 116 R CB -0.217 30.111 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 -0.037 0.000 1.877 117 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 117 A C 2.136 179.632 177.584 -0.147 0.000 1.186 117 A CA 2.017 54.001 52.037 -0.090 0.000 0.620 117 A CB -0.893 18.040 19.000 -0.113 0.000 0.822 117 A HN 0.472 nan 8.150 nan 0.000 0.443 118 T N -3.416 110.996 114.554 -0.236 0.000 3.163 118 T HA 0.310 4.659 4.350 -0.001 0.000 0.260 118 T C 1.513 176.167 174.700 -0.077 0.000 1.156 118 T CA 1.127 63.103 62.100 -0.206 0.000 1.072 118 T CB -0.566 68.154 68.868 -0.247 0.000 0.937 118 T HN 1.710 nan 8.240 nan 0.000 0.528 119 G N 1.527 110.301 108.800 -0.043 0.000 2.216 119 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.269 119 G HA3 -0.345 3.615 3.960 -0.001 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 0.259 120.850 120.570 0.035 0.000 2.208 120 I HA 0.142 4.312 4.170 -0.001 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 0.429 123.306 122.820 0.094 0.000 2.599 121 A HA 0.401 4.721 4.320 -0.001 0.000 0.290 121 A C -0.716 176.914 177.584 0.077 0.000 1.101 121 A CA -0.268 51.823 52.037 0.090 0.000 0.674 121 A CB 0.809 19.877 19.000 0.114 0.000 1.277 121 A HN 0.192 nan 8.150 nan 0.000 0.419 122 D N -0.976 119.463 120.400 0.064 0.000 2.407 122 D HA 0.262 4.902 4.640 -0.001 0.000 0.208 122 D C 0.332 176.674 176.300 0.070 0.000 1.083 122 D CA 1.040 55.077 54.000 0.061 0.000 0.844 122 D CB 0.381 41.209 40.800 0.047 0.000 0.967 122 D HN 0.765 nan 8.370 nan 0.000 0.506 123 T N -2.140 112.457 114.554 0.072 0.000 3.012 123 T HA 0.557 4.906 4.350 -0.001 0.000 0.330 123 T C -0.801 173.942 174.700 0.071 0.000 1.321 123 T CA -0.965 61.184 62.100 0.083 0.000 1.067 123 T CB 1.710 70.624 68.868 0.076 0.000 1.235 123 T HN -0.087 nan 8.240 nan 0.000 0.479 124 V N 2.571 122.556 119.914 0.119 0.000 2.532 124 V HA 0.671 4.790 4.120 -0.001 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 0.113 0.000 0.926 124 V CB 1.342 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 4.562 125.749 121.223 -0.059 0.000 2.333 125 L HA 0.632 4.972 4.340 -0.001 0.000 0.280 125 L C -0.786 175.987 176.870 -0.162 0.000 1.004 125 L CA -0.260 54.567 54.840 -0.023 0.000 0.820 125 L CB 1.127 43.069 42.059 -0.195 0.000 1.247 125 L HN 0.482 nan 8.230 nan 0.000 0.416 126 F N 1.144 121.058 119.950 -0.060 0.000 2.507 126 F HA 0.718 5.244 4.527 -0.001 0.000 0.325 126 F C 0.676 176.446 175.800 -0.050 0.000 1.116 126 F CA -0.682 57.206 58.000 -0.188 0.000 0.930 126 F CB 2.489 41.195 39.000 -0.490 0.000 1.146 126 F HN 0.450 nan 8.300 nan 0.000 0.447 127 G N 4.266 113.107 108.800 0.068 0.000 3.171 127 G HA2 0.590 4.549 3.960 -0.001 0.000 0.305 127 G HA3 0.590 4.549 3.960 -0.001 0.000 0.305 127 G C -3.370 171.508 174.900 -0.037 0.000 1.584 127 G CA -1.482 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 1.950 33.691 31.700 0.070 0.000 1.042 129 E N 2.788 122.912 120.200 -0.126 0.000 2.546 129 E HA 0.263 4.613 4.350 -0.001 0.000 0.227 129 E C -2.294 174.208 176.600 -0.163 0.000 1.009 129 E CA -1.893 54.411 56.400 -0.161 0.000 0.813 129 E CB 0.538 30.121 29.700 -0.195 0.000 1.269 129 E HN 0.342 nan 8.360 nan 0.000 0.432 130 P HA 0.130 nan 4.420 nan 0.000 0.288 130 P C -0.577 176.833 177.300 0.183 0.000 1.363 130 P CA -0.231 62.849 63.100 -0.033 0.000 0.837 130 P CB 0.784 32.344 31.700 -0.232 0.000 0.981 131 E N 2.891 123.157 120.200 0.109 0.000 2.314 131 E HA 0.620 4.970 4.350 -0.001 0.000 0.262 131 E C -0.223 176.460 176.600 0.138 0.000 1.093 131 E CA -0.401 55.986 56.400 -0.022 0.000 0.908 131 E CB 0.573 30.170 29.700 -0.173 0.000 1.091 131 E HN 0.449 nan 8.360 nan 0.000 0.425 132 F N -1.447 118.350 119.950 -0.255 0.000 2.817 132 F HA 0.591 5.118 4.527 -0.001 0.000 0.317 132 F C -1.661 173.829 175.800 -0.516 0.000 1.168 132 F CA -1.274 56.480 58.000 -0.410 0.000 0.911 132 F CB 0.862 39.343 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 -0.158 0.000 2.561 133 F HA 0.760 5.286 4.527 -0.000 0.000 0.321 133 F C -0.738 174.735 175.800 -0.545 0.000 1.065 133 F CA -0.959 56.794 58.000 -0.412 0.000 0.934 133 F CB 2.248 40.878 39.000 -0.616 0.000 1.215 133 F HN 0.355 nan 8.300 nan 0.000 0.471 134 L N 3.414 124.418 121.223 -0.364 0.000 2.372 134 L HA 0.481 4.820 4.340 -0.001 0.000 0.273 134 L C -1.121 175.604 176.870 -0.241 0.000 0.989 134 L CA -0.285 54.383 54.840 -0.288 0.000 0.841 134 L CB 0.955 42.960 42.059 -0.091 0.000 1.225 134 L HN 0.533 nan 8.230 nan 0.000 0.414 135 F N 1.000 121.039 119.950 0.148 0.000 2.525 135 F HA 0.423 4.949 4.527 -0.001 0.000 0.346 135 F C 0.901 176.766 175.800 0.109 0.000 1.072 135 F CA -0.785 57.300 58.000 0.141 0.000 1.033 135 F CB 1.452 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 -0.808 119.796 120.400 0.341 0.000 2.470 136 D HA 0.065 4.704 4.640 -0.001 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 0.509 41.416 40.800 0.178 0.000 1.118 136 D HN 0.529 nan 8.370 nan 0.000 0.497 137 D N -0.301 120.218 120.400 0.198 0.000 2.977 137 D HA 0.386 5.026 4.640 -0.001 0.000 0.220 137 D C -1.797 174.568 176.300 0.108 0.000 1.267 137 D CA -0.651 53.427 54.000 0.130 0.000 0.884 137 D CB 1.933 42.787 40.800 0.090 0.000 1.667 137 D HN -0.207 nan 8.370 nan 0.000 0.536 138 I N 2.849 123.477 120.570 0.097 0.000 2.512 138 I HA 0.533 4.702 4.170 -0.001 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 1.236 39.358 38.000 0.204 0.000 1.229 138 I HN 0.488 nan 8.210 nan 0.000 0.429 139 R N 6.975 127.487 120.500 0.020 0.000 2.744 139 R HA 0.858 5.198 4.340 -0.001 0.000 0.279 139 R C -1.599 174.681 176.300 -0.033 0.000 0.977 139 R CA -0.693 55.347 56.100 -0.100 0.000 0.906 139 R CB 2.264 32.555 30.300 -0.015 0.000 1.197 139 R HN 0.574 nan 8.270 nan 0.000 0.463 140 F N -1.842 118.006 119.950 -0.171 0.000 2.807 140 F HA 0.812 5.339 4.527 -0.001 0.000 0.316 140 F C -0.844 174.639 175.800 -0.529 0.000 1.162 140 F CA -0.976 56.719 58.000 -0.508 0.000 0.910 140 F CB 1.385 40.212 39.000 -0.289 0.000 1.314 140 F HN 0.731 nan 8.300 nan 0.000 0.454 141 G N -0.184 108.398 108.800 -0.363 0.000 2.355 141 G HA2 0.763 4.723 3.960 -0.001 0.000 0.296 141 G HA3 0.763 4.723 3.960 -0.001 0.000 0.296 141 G C -2.519 172.358 174.900 -0.038 0.000 1.507 141 G CA -0.274 44.774 45.100 -0.087 0.000 0.823 141 G HN 1.800 nan 8.290 nan 0.000 0.569 142 A N -0.269 122.576 122.820 0.041 0.000 2.427 142 A HA 0.988 5.307 4.320 -0.001 0.000 0.298 142 A C -0.150 177.463 177.584 0.049 0.000 1.036 142 A CA 0.288 52.351 52.037 0.044 0.000 0.701 142 A CB 1.691 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 1.654 117.383 115.700 0.048 0.000 2.720 143 S HA 0.551 5.020 4.470 -0.001 0.000 0.287 143 S C 0.908 175.531 174.600 0.037 0.000 1.168 143 S CA 0.018 58.241 58.200 0.038 0.000 0.832 143 S CB 0.811 64.032 63.200 0.034 0.000 1.166 143 S HN 1.411 nan 8.310 nan 0.000 0.493 144 I N 1.781 122.370 120.570 0.033 0.000 2.286 144 I HA -0.113 4.057 4.170 -0.001 0.000 0.248 144 I C 1.987 178.127 176.117 0.038 0.000 1.115 144 I CA 2.244 63.567 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 -0.210 115.502 115.700 0.021 0.000 2.561 145 S HA 0.376 4.846 4.470 -0.001 0.000 0.225 145 S C 0.759 175.342 174.600 -0.029 0.000 0.977 145 S CA 0.154 58.355 58.200 0.002 0.000 0.926 145 S CB 0.053 63.247 63.200 -0.010 0.000 0.769 145 S HN 0.708 nan 8.310 nan 0.000 0.533 146 G N 0.076 108.869 108.800 -0.012 0.000 2.323 146 G HA2 0.471 4.431 3.960 -0.001 0.000 0.291 146 G HA3 0.471 4.431 3.960 -0.001 0.000 0.291 146 G C -1.360 173.553 174.900 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 -0.800 114.918 115.700 0.029 0.000 2.587 147 S HA 0.886 5.355 4.470 -0.001 0.000 0.269 147 S C -1.038 173.634 174.600 0.120 0.000 1.154 147 S CA -0.008 58.234 58.200 0.071 0.000 0.824 147 S CB 2.272 65.477 63.200 0.008 0.000 1.118 147 S HN 2.405 nan 8.310 nan 0.000 0.462 148 H N -1.490 117.561 119.070 -0.032 0.000 2.904 148 H HA 0.795 5.350 4.556 -0.001 0.000 0.290 148 H C -2.130 173.208 175.328 0.015 0.000 1.437 148 H CA -0.703 55.319 56.048 -0.044 0.000 1.147 148 H CB 0.839 30.566 29.762 -0.058 0.000 1.824 148 H HN 1.254 nan 8.280 nan 0.000 0.505 149 V N 0.165 120.071 119.914 -0.013 0.000 2.969 149 V HA 0.771 4.890 4.120 -0.001 0.000 0.304 149 V C -1.516 174.587 176.094 0.014 0.000 1.192 149 V CA 0.196 62.487 62.300 -0.014 0.000 0.962 149 V CB 1.451 33.236 31.823 -0.063 0.000 1.045 149 V HN 1.407 nan 8.190 nan 0.000 0.428 150 A N 7.300 130.129 122.820 0.015 0.000 2.402 150 A HA 0.869 5.189 4.320 -0.001 0.000 0.291 150 A C -1.150 176.363 177.584 -0.117 0.000 1.051 150 A CA -0.476 51.523 52.037 -0.064 0.000 0.716 150 A CB 1.121 20.115 19.000 -0.010 0.000 1.223 150 A HN 0.861 nan 8.150 nan 0.000 0.425 151 I N 1.428 121.850 120.570 -0.247 0.000 2.525 151 I HA 0.594 4.763 4.170 -0.001 0.000 0.301 151 I C -0.848 175.209 176.117 -0.100 0.000 0.992 151 I CA -0.584 60.527 61.300 -0.315 0.000 1.162 151 I CB 2.155 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 3.085 123.522 120.400 0.062 0.000 2.937 152 D HA 0.393 5.033 4.640 -0.001 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 2.495 43.462 40.800 0.278 0.000 1.675 152 D HN 0.526 nan 8.370 nan 0.000 0.538 153 D N 1.718 122.332 120.400 0.356 0.000 2.596 153 D HA 0.261 4.900 4.640 -0.001 0.000 0.234 153 D C 0.689 177.044 176.300 0.092 0.000 1.181 153 D CA -0.648 53.503 54.000 0.252 0.000 0.856 153 D CB 1.859 42.859 40.800 0.333 0.000 1.498 153 D HN 0.235 nan 8.370 nan 0.000 0.446 154 I N 1.395 122.023 120.570 0.097 0.000 2.454 154 I HA -0.084 4.086 4.170 -0.001 0.000 0.254 154 I C 1.369 177.446 176.117 -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 0.028 0.000 1.082 154 I HN 0.476 nan 8.210 nan 0.000 0.432 155 E N 0.438 120.600 120.200 -0.062 0.000 2.371 155 E HA 0.084 4.434 4.350 -0.001 0.000 0.194 155 E C 1.203 177.642 176.600 -0.269 0.000 1.012 155 E CA 0.353 56.691 56.400 -0.103 0.000 0.860 155 E CB -0.238 29.456 29.700 -0.010 0.000 0.811 155 E HN 0.576 nan 8.360 nan 0.000 0.502 156 G N 1.059 109.538 108.800 -0.535 0.000 2.202 156 G HA2 0.046 4.005 3.960 -0.001 0.000 0.251 156 G HA3 0.046 4.005 3.960 -0.001 0.000 0.251 156 G C 1.003 175.283 174.900 -1.033 0.000 1.219 156 G CA 0.405 44.695 45.100 -1.350 0.000 0.943 156 G HN 0.189 nan 8.290 nan 0.000 0.465 157 A N 3.295 125.771 122.820 -0.573 0.000 1.986 157 A HA -0.165 4.155 4.320 -0.001 0.000 0.220 157 A C 1.993 179.525 177.584 -0.088 0.000 1.171 157 A CA 1.954 53.874 52.037 -0.194 0.000 0.640 157 A CB -0.665 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 0.010 121.348 121.300 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 1.095 119.710 118.700 -0.142 0.000 2.521 159 N HA -0.101 4.639 4.740 -0.001 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 -0.429 115.286 115.700 0.024 0.000 2.419 160 S HA -0.135 4.334 4.470 -0.001 0.000 0.233 160 S C 1.965 176.594 174.600 0.049 0.000 1.016 160 S CA 1.354 59.565 58.200 0.018 0.000 0.974 160 S CB -0.295 62.913 63.200 0.014 0.000 0.786 160 S HN 0.380 nan 8.310 nan 0.000 0.492 161 S N 0.188 115.936 115.700 0.079 0.000 2.492 161 S HA 0.145 4.614 4.470 -0.001 0.000 0.218 161 S C 0.743 175.394 174.600 0.084 0.000 1.016 161 S CA -0.129 58.116 58.200 0.075 0.000 0.916 161 S CB -0.822 62.424 63.200 0.076 0.000 0.791 161 S HN 0.370 nan 8.310 nan 0.000 0.513 162 T N 3.803 118.425 114.554 0.115 0.000 2.934 162 T HA 0.141 4.491 4.350 -0.001 0.000 0.306 162 T C -0.077 174.679 174.700 0.094 0.000 1.042 162 T CA 0.329 62.476 62.100 0.077 0.000 1.145 162 T CB 0.328 69.240 68.868 0.074 0.000 0.982 162 T HN 0.312 nan 8.240 nan 0.000 0.544 163 K N 2.655 123.047 120.400 -0.014 0.000 2.205 163 K HA 0.342 4.662 4.320 -0.001 0.000 0.279 163 K C -0.862 175.696 176.600 -0.070 0.000 1.027 163 K CA -0.265 56.035 56.287 0.021 0.000 0.932 163 K CB 0.808 33.307 32.500 -0.003 0.000 1.032 163 K HN 0.560 nan 8.250 nan 0.000 0.466 164 Y N 0.641 120.941 120.300 0.000 0.000 2.562 164 Y HA 0.043 4.593 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 -0.641 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 1.749 122.041 120.200 0.153 0.000 2.048 165 E HA -0.173 4.176 4.350 -0.001 0.000 0.202 165 E C 1.448 178.097 176.600 0.081 0.000 1.021 165 E CA 1.754 58.206 56.400 0.086 0.000 0.825 165 E CB -0.383 29.362 29.700 0.074 0.000 0.756 165 E HN 0.913 nan 8.360 nan 0.000 0.454 166 G N -0.584 108.273 108.800 0.094 0.000 3.609 166 G HA2 0.425 4.385 3.960 -0.001 0.000 0.280 166 G HA3 0.425 4.385 3.960 -0.001 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 0.173 109.020 108.800 0.080 0.000 2.719 167 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.686 167 G HA3 -0.177 3.782 3.960 -0.001 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 0.789 119.506 118.700 0.029 0.000 2.408 168 N HA 0.275 5.014 4.740 -0.001 0.000 0.257 168 N C 1.178 176.600 175.510 -0.147 0.000 1.064 168 N CA -0.556 52.447 53.050 -0.078 0.000 0.952 168 N CB 0.903 39.431 38.487 0.068 0.000 1.093 168 N HN 0.438 nan 8.380 nan 0.000 0.490 169 K N 2.409 122.670 120.400 -0.231 0.000 2.444 169 K HA 0.131 4.451 4.320 -0.001 0.000 0.193 169 K C 1.078 177.498 176.600 -0.300 0.000 1.024 169 K CA 0.258 56.426 56.287 -0.199 0.000 1.077 169 K CB -0.506 31.906 32.500 -0.147 0.000 0.833 169 K HN 0.795 nan 8.250 nan 0.000 0.517 170 G N 2.375 111.006 108.800 -0.281 0.000 2.291 170 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.287 170 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.287 170 G C -0.117 174.586 174.900 -0.329 0.000 0.998 170 G CA 0.617 45.547 45.100 -0.282 0.000 0.728 170 G HN 0.458 nan 8.290 nan 0.000 0.519 171 H N 0.515 119.538 119.070 -0.077 0.000 2.914 171 H HA 0.401 4.957 4.556 0.000 0.000 0.264 171 H C 0.994 176.280 175.328 -0.071 0.000 1.433 171 H CA 0.024 56.034 56.048 -0.062 0.000 1.342 171 H CB 0.195 29.927 29.762 -0.050 0.000 1.582 171 H HN 0.427 nan 8.280 nan 0.000 0.525 172 R N 2.358 122.867 120.500 0.015 0.000 2.778 172 R HA 0.391 4.731 4.340 -0.001 0.000 0.277 172 R C -2.553 173.728 176.300 -0.031 0.000 0.977 172 R CA -1.842 54.237 56.100 -0.034 0.000 0.950 172 R CB 1.530 31.776 30.300 -0.091 0.000 1.165 172 R HN 0.296 nan 8.270 nan 0.000 0.474 173 P HA 0.278 nan 4.420 nan 0.000 0.274 173 P C -0.501 176.778 177.300 -0.036 0.000 1.246 173 P CA -0.281 62.784 63.100 -0.059 0.000 0.795 173 P CB 1.005 32.673 31.700 -0.055 0.000 1.006 174 G N -1.004 107.744 108.800 -0.087 0.000 2.815 174 G HA2 0.320 4.280 3.960 -0.001 0.000 0.305 174 G HA3 0.320 4.280 3.960 -0.001 0.000 0.305 174 G C -1.054 173.843 174.900 -0.005 0.000 1.277 174 G CA -0.584 44.497 45.100 -0.032 0.000 0.795 174 G HN 0.379 nan 8.290 nan 0.000 0.528 175 V N 2.021 121.958 119.914 0.037 0.000 2.621 175 V HA 0.049 4.168 4.120 -0.001 0.000 0.300 175 V C 0.939 177.060 176.094 0.045 0.000 1.031 175 V CA 1.902 64.243 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 3.201 123.649 120.400 0.080 0.000 3.467 176 K HA -0.201 4.119 4.320 -0.001 0.000 0.309 176 K C 1.230 177.829 176.600 -0.002 0.000 1.350 176 K CA 0.656 56.987 56.287 0.074 0.000 0.934 176 K CB -2.078 30.449 32.500 0.044 0.000 1.312 176 K HN 1.359 nan 8.250 nan 0.000 0.461 177 G N 1.311 110.053 108.800 -0.096 0.000 2.414 177 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.340 177 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.340 177 G C 0.808 175.354 174.900 -0.590 0.000 0.922 177 G CA 1.489 46.307 45.100 -0.469 0.000 0.725 177 G HN 1.218 nan 8.290 nan 0.000 0.516 178 G N -1.171 107.479 108.800 -0.249 0.000 2.318 178 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.218 178 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.218 178 G C 0.111 174.846 174.900 -0.275 0.000 0.329 178 G CA 0.482 45.474 45.100 -0.179 0.000 1.034 178 G HN 0.667 nan 8.290 nan 0.000 0.438 179 Y N 0.578 120.798 120.300 -0.135 0.000 2.316 179 Y HA 0.489 5.038 4.550 -0.001 0.000 0.324 179 Y C 1.625 177.472 175.900 -0.089 0.000 1.267 179 Y CA -0.119 57.907 58.100 -0.122 0.000 1.311 179 Y CB 0.644 38.938 38.460 -0.276 0.000 1.267 179 Y HN 0.592 nan 8.280 nan 0.000 0.516 180 F N -1.144 119.002 119.950 0.328 0.000 3.043 180 F HA -0.198 4.328 4.527 -0.001 0.000 0.290 180 F C -2.413 173.440 175.800 0.088 0.000 0.844 180 F CA -1.028 57.076 58.000 0.174 0.000 1.184 180 F CB -1.694 37.334 39.000 0.047 0.000 1.246 180 F HN 0.278 nan 8.300 nan 0.000 0.536 181 P HA 0.142 nan 4.420 nan 0.000 0.269 181 P C -0.012 177.359 177.300 0.119 0.000 1.209 181 P CA 0.086 63.194 63.100 0.014 0.000 0.776 181 P CB 0.867 32.509 31.700 -0.096 0.000 0.876 182 V N 1.552 121.512 119.914 0.076 0.000 2.775 182 V HA 0.306 4.426 4.120 -0.001 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 -0.729 62.374 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 0.915 178.217 177.300 0.002 0.000 1.212 184 P CA 0.503 63.589 63.100 -0.023 0.000 0.774 184 P CB 0.025 31.726 31.700 0.001 0.000 0.999 185 V N 0.684 120.584 119.914 -0.023 0.000 2.407 185 V HA -0.162 3.958 4.120 -0.001 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 0.162 120.579 120.400 0.028 0.000 2.441 186 D HA 0.089 4.728 4.640 -0.001 0.000 0.221 186 D C 1.254 177.556 176.300 0.003 0.000 1.156 186 D CA 0.451 54.481 54.000 0.051 0.000 0.896 186 D CB 0.844 41.723 40.800 0.133 0.000 1.028 186 D HN 0.299 nan 8.370 nan 0.000 0.509 187 S N 2.261 117.959 115.700 -0.004 0.000 2.727 187 S HA 0.084 4.554 4.470 -0.001 0.000 0.226 187 S C 1.079 175.657 174.600 -0.037 0.000 0.963 187 S CA 0.125 58.318 58.200 -0.012 0.000 0.950 187 S CB -0.006 63.192 63.200 -0.003 0.000 0.779 187 S HN 0.397 nan 8.310 nan 0.000 0.532 188 A N -0.051 122.713 122.820 -0.094 0.000 2.616 188 A HA 0.413 4.733 4.320 -0.001 0.000 0.294 188 A C 1.680 179.124 177.584 -0.233 0.000 1.091 188 A CA -0.476 51.466 52.037 -0.158 0.000 0.971 188 A CB 0.071 18.953 19.000 -0.196 0.000 1.222 188 A HN 0.306 nan 8.150 nan 0.000 0.521 189 Q N 0.821 120.529 119.800 -0.154 0.000 1.967 189 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 189 Q C 0.893 176.828 176.000 -0.107 0.000 0.985 189 Q CA 2.017 57.755 55.803 -0.109 0.000 0.839 189 Q CB -0.178 28.567 28.738 0.012 0.000 0.906 189 Q HN 0.646 nan 8.270 nan 0.000 0.423 190 D N 0.304 120.686 120.400 -0.029 0.000 2.158 190 D HA -0.156 4.484 4.640 -0.001 0.000 0.197 190 D C 2.008 178.280 176.300 -0.047 0.000 0.995 190 D CA 0.967 54.983 54.000 0.027 0.000 0.846 190 D CB -0.259 40.611 40.800 0.115 0.000 0.941 190 D HN 0.331 nan 8.370 nan 0.000 0.456 191 I N 0.379 120.833 120.570 -0.194 0.000 2.133 191 I HA -0.216 3.954 4.170 -0.001 0.000 0.238 191 I C 2.539 178.376 176.117 -0.468 0.000 1.074 191 I CA 0.934 61.903 61.300 -0.553 0.000 1.342 191 I CB -0.408 37.285 38.000 -0.511 0.000 1.053 191 I HN -0.114 nan 8.210 nan 0.000 0.404 192 R N 0.945 121.178 120.500 -0.445 0.000 2.096 192 R HA -0.141 4.198 4.340 -0.001 0.000 0.240 192 R C 2.567 178.585 176.300 -0.469 0.000 1.139 192 R CA 1.858 57.634 56.100 -0.540 0.000 0.952 192 R CB -0.570 29.187 30.300 -0.906 0.000 0.854 192 R HN 0.294 nan 8.270 nan 0.000 0.436 193 S N 0.624 116.098 115.700 -0.377 0.000 2.402 193 S HA -0.155 4.315 4.470 -0.001 0.000 0.233 193 S C 1.722 176.291 174.600 -0.050 0.000 1.030 193 S CA 1.123 59.285 58.200 -0.064 0.000 1.003 193 S CB -0.128 63.114 63.200 0.071 0.000 0.813 193 S HN 0.289 nan 8.310 nan 0.000 0.477 194 E N 1.187 121.328 120.200 -0.099 0.000 2.028 194 E HA -0.056 4.293 4.350 -0.001 0.000 0.191 194 E C 2.115 178.666 176.600 -0.082 0.000 0.988 194 E CA 0.948 57.318 56.400 -0.050 0.000 0.799 194 E CB -0.366 29.315 29.700 -0.032 0.000 0.755 194 E HN 0.551 nan 8.360 nan 0.000 0.447 195 M N 0.044 119.544 119.600 -0.167 0.000 2.108 195 M HA -0.261 4.219 4.480 -0.001 0.000 0.257 195 M C 2.664 178.902 176.300 -0.103 0.000 1.071 195 M CA 1.386 56.588 55.300 -0.163 0.000 1.093 195 M CB -0.750 31.703 32.600 -0.246 0.000 1.345 195 M HN 0.169 nan 8.290 nan 0.000 0.403 196 C N 0.646 119.907 119.300 -0.065 0.000 2.455 196 C HA -0.124 4.336 4.460 -0.001 0.000 0.281 196 C C 2.731 177.722 174.990 0.002 0.000 1.237 196 C CA 0.691 59.711 59.018 0.005 0.000 1.726 196 C CB -1.145 26.646 27.740 0.085 0.000 2.068 196 C HN 0.541 nan 8.230 nan 0.000 0.466 197 L N 0.683 121.908 121.223 0.003 0.000 1.997 197 L HA -0.228 4.111 4.340 -0.001 0.000 0.216 197 L C 2.559 179.416 176.870 -0.022 0.000 1.074 197 L CA 1.592 56.432 54.840 0.000 0.000 0.763 197 L CB -1.091 40.971 42.059 0.005 0.000 0.890 197 L HN 0.251 nan 8.230 nan 0.000 0.434 198 V N -0.475 119.414 119.914 -0.042 0.000 2.255 198 V HA -0.350 3.770 4.120 -0.001 0.000 0.247 198 V C 2.525 178.581 176.094 -0.063 0.000 1.051 198 V CA 2.230 64.482 62.300 -0.081 0.000 1.018 198 V CB -0.467 31.294 31.823 -0.102 0.000 0.641 198 V HN 0.388 nan 8.190 nan 0.000 0.445 199 M N -0.604 118.972 119.600 -0.040 0.000 2.108 199 M HA -0.269 4.210 4.480 -0.001 0.000 0.257 199 M C 2.249 178.551 176.300 0.003 0.000 1.071 199 M CA 2.048 57.342 55.300 -0.010 0.000 1.093 199 M CB -0.591 32.009 32.600 0.000 0.000 1.345 199 M HN 0.425 nan 8.290 nan 0.000 0.403 200 E N -0.059 120.142 120.200 0.001 0.000 2.072 200 E HA -0.225 4.124 4.350 -0.001 0.000 0.191 200 E C 1.978 178.576 176.600 -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 -0.055 119.732 119.800 -0.020 0.000 2.234 201 Q HA -0.060 4.279 4.340 -0.001 0.000 0.206 201 Q C 1.518 177.498 176.000 -0.033 0.000 0.980 201 Q CA 0.933 56.719 55.803 -0.029 0.000 0.869 201 Q CB -0.039 28.665 28.738 -0.057 0.000 0.912 201 Q HN 0.276 nan 8.270 nan 0.000 0.436 202 M N -0.852 118.728 119.600 -0.034 0.000 2.551 202 M HA 0.170 4.650 4.480 -0.001 0.000 0.252 202 M C 0.596 176.898 176.300 0.003 0.000 1.219 202 M CA 0.367 55.652 55.300 -0.025 0.000 0.978 202 M CB 0.711 33.297 32.600 -0.023 0.000 1.533 202 M HN 0.443 nan 8.290 nan 0.000 0.474 203 G N 0.481 109.285 108.800 0.007 0.000 2.268 203 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.240 203 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.240 203 G C 0.013 174.920 174.900 0.013 0.000 1.010 203 G CA -0.334 44.775 45.100 0.014 0.000 0.618 203 G HN 0.338 nan 8.290 nan 0.000 0.516 204 L N 0.574 121.811 121.223 0.023 0.000 2.472 204 L HA 0.585 4.925 4.340 -0.001 0.000 0.260 204 L C 0.792 177.672 176.870 0.017 0.000 1.209 204 L CA -0.076 54.782 54.840 0.030 0.000 0.817 204 L CB 1.331 43.433 42.059 0.072 0.000 1.106 204 L HN 0.034 nan 8.230 nan 0.000 0.479 205 V N 2.166 122.085 119.914 0.007 0.000 2.407 205 V HA 0.326 4.446 4.120 -0.001 0.000 0.291 205 V C -0.483 175.625 176.094 0.024 0.000 1.018 205 V CA -0.759 61.540 62.300 -0.001 0.000 0.842 205 V CB 1.827 33.625 31.823 -0.041 0.000 0.996 205 V HN 0.400 nan 8.190 nan 0.000 0.426 206 V N 5.028 124.965 119.914 0.038 0.000 2.432 206 V HA 0.275 4.394 4.120 -0.001 0.000 0.271 206 V C 0.996 177.118 176.094 0.046 0.000 1.046 206 V CA -0.076 62.261 62.300 0.062 0.000 0.945 206 V CB 1.196 33.063 31.823 0.074 0.000 0.992 206 V HN 0.959 nan 8.190 nan 0.000 0.471 207 E N 3.080 123.313 120.200 0.054 0.000 2.276 207 E HA 0.459 4.808 4.350 -0.001 0.000 0.193 207 E C 0.543 177.159 176.600 0.026 0.000 0.983 207 E CA 0.837 57.260 56.400 0.039 0.000 0.861 207 E CB 0.744 30.473 29.700 0.049 0.000 0.817 207 E HN 0.868 nan 8.360 nan 0.000 0.485 208 A N 0.494 123.343 122.820 0.049 0.000 2.441 208 A HA 0.430 4.749 4.320 -0.001 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 0.601 19.594 19.000 -0.011 0.000 1.385 208 A HN 0.313 nan 8.150 nan 0.000 0.470 209 H N 0.089 119.184 119.070 0.043 0.000 2.996 209 H HA 0.887 5.442 4.556 -0.000 0.000 0.368 209 H C -1.098 174.244 175.328 0.022 0.000 1.185 209 H CA -0.177 55.895 56.048 0.041 0.000 1.160 209 H CB 1.378 31.168 29.762 0.048 0.000 1.820 209 H HN 1.123 nan 8.280 nan 0.000 0.547 210 H N 2.419 121.668 119.070 0.298 0.000 3.029 210 H HA 0.280 4.835 4.556 -0.001 0.000 0.358 210 H C -1.164 174.188 175.328 0.042 0.000 1.129 210 H CA -0.629 55.442 56.048 0.039 0.000 1.230 210 H CB 1.426 31.110 29.762 -0.128 0.000 1.827 210 H HN 1.022 nan 8.280 nan 0.000 0.530 211 H N 2.335 121.219 119.070 -0.309 0.000 2.505 211 H HA 0.612 5.168 4.556 -0.001 0.000 0.358 211 H C -0.382 174.414 175.328 -0.887 0.000 1.304 211 H CA -0.657 55.028 56.048 -0.606 0.000 1.393 211 H CB 1.304 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 -1.295 118.032 120.200 -1.454 0.000 2.693 212 E HA -0.030 4.320 4.350 -0.001 0.000 0.293 212 E C -0.094 176.452 176.600 -0.090 0.000 1.208 212 E CA -0.237 55.708 56.400 -0.759 0.000 0.988 212 E CB 0.500 30.089 29.700 -0.185 0.000 1.101 212 E HN 0.357 nan 8.360 nan 0.000 0.442 213 V N -0.643 119.450 119.914 0.298 0.000 2.547 213 V HA -0.460 3.659 4.120 -0.001 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 0.965 nan 8.190 nan 0.000 0.486 214 A N 0.042 122.989 122.820 0.213 0.000 2.445 214 A HA 0.417 4.736 4.320 -0.001 0.000 0.242 214 A C 0.641 178.397 177.584 0.286 0.000 1.075 214 A CA 1.088 53.286 52.037 0.269 0.000 0.777 214 A CB 0.323 19.574 19.000 0.419 0.000 1.013 214 A HN 0.614 nan 8.150 nan 0.000 0.493 215 T N 0.716 115.425 114.554 0.258 0.000 2.667 215 T HA 0.401 4.750 4.350 -0.001 0.000 0.305 215 T C 0.960 175.838 174.700 0.297 0.000 1.022 215 T CA 1.203 63.414 62.100 0.185 0.000 0.995 215 T CB 0.032 68.958 68.868 0.097 0.000 1.026 215 T HN 2.404 nan 8.240 nan 0.000 0.527 216 A N 0.041 122.954 122.820 0.155 0.000 2.800 216 A HA 0.132 4.451 4.320 -0.001 0.000 0.292 216 A C 1.387 179.242 177.584 0.452 0.000 1.474 216 A CA 1.251 53.455 52.037 0.278 0.000 0.744 216 A CB -2.306 16.971 19.000 0.461 0.000 1.044 216 A HN 2.621 nan 8.150 nan 0.000 0.489 217 G N -1.573 107.374 108.800 0.245 0.000 2.221 217 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.265 217 G HA3 -0.210 3.749 3.960 -0.001 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 -0.301 119.420 119.800 -0.131 0.000 2.313 218 Q HA 0.494 4.834 4.340 -0.001 0.000 0.266 218 Q C 0.230 175.887 176.000 -0.571 0.000 0.989 218 Q CA 0.054 55.415 55.803 -0.737 0.000 0.890 218 Q CB 0.289 28.456 28.738 -0.951 0.000 1.200 218 Q HN 0.564 nan 8.270 nan 0.000 0.396 219 N N 2.264 120.427 118.700 -0.895 0.000 2.525 219 N HA 0.426 5.166 4.740 -0.001 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 1.966 39.975 38.487 -0.796 0.000 1.529 219 N HN 0.561 nan 8.380 nan 0.000 0.491 220 E N 0.364 120.020 120.200 -0.906 0.000 2.343 220 E HA 0.564 4.914 4.350 -0.001 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 2.445 122.440 119.914 0.133 0.000 2.443 221 V HA 0.561 4.681 4.120 -0.001 0.000 0.293 221 V C -0.280 175.989 176.094 0.292 0.000 1.021 221 V CA -0.611 61.834 62.300 0.242 0.000 0.848 221 V CB 1.266 33.254 31.823 0.275 0.000 0.998 221 V HN 0.762 nan 8.190 nan 0.000 0.424 222 A N 4.109 127.038 122.820 0.182 0.000 2.320 222 A HA 0.761 5.080 4.320 -0.001 0.000 0.287 222 A C 0.455 178.115 177.584 0.127 0.000 1.181 222 A CA -0.192 51.920 52.037 0.126 0.000 0.831 222 A CB 0.312 19.373 19.000 0.102 0.000 1.102 222 A HN 0.894 nan 8.150 nan 0.000 0.513 223 T N 0.446 115.057 114.554 0.096 0.000 2.887 223 T HA 0.616 4.966 4.350 -0.001 0.000 0.288 223 T C -0.054 174.673 174.700 0.045 0.000 1.021 223 T CA -0.871 61.280 62.100 0.085 0.000 1.000 223 T CB 1.269 70.209 68.868 0.119 0.000 1.034 223 T HN 0.759 nan 8.240 nan 0.000 0.467 224 R N 1.442 121.952 120.500 0.017 0.000 2.590 224 R HA 0.373 4.713 4.340 -0.001 0.000 0.274 224 R C 0.288 176.536 176.300 -0.087 0.000 1.061 224 R CA -0.743 55.342 56.100 -0.024 0.000 1.081 224 R CB 0.078 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 2.265 122.218 119.950 0.006 0.000 2.587 225 F HA 0.278 4.805 4.527 -0.001 0.000 0.319 225 F C -0.007 175.811 175.800 0.030 0.000 1.253 225 F CA -0.566 57.441 58.000 0.011 0.000 1.345 225 F CB 0.204 39.200 39.000 -0.007 0.000 1.172 225 F HN 0.533 nan 8.300 nan 0.000 0.588 226 N N -1.830 116.953 118.700 0.139 0.000 3.355 226 N HA 0.141 4.881 4.740 -0.001 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 1.228 39.697 38.487 -0.030 0.000 1.406 226 N HN 1.032 nan 8.380 nan 0.000 0.500 227 T N -0.329 114.328 114.554 0.172 0.000 2.905 227 T HA 0.020 4.369 4.350 -0.001 0.000 0.299 227 T C 1.949 176.772 174.700 0.205 0.000 1.024 227 T CA 0.371 62.583 62.100 0.186 0.000 1.151 227 T CB 0.034 68.983 68.868 0.134 0.000 0.987 227 T HN 0.590 nan 8.240 nan 0.000 0.535 228 M N 3.006 122.762 119.600 0.259 0.000 2.270 228 M HA -0.258 4.222 4.480 -0.001 0.000 0.254 228 M C 2.060 178.456 176.300 0.160 0.000 1.072 228 M CA 2.853 58.256 55.300 0.173 0.000 1.077 228 M CB -1.051 31.641 32.600 0.154 0.000 1.288 228 M HN 0.884 nan 8.290 nan 0.000 0.424 229 T N -0.286 114.370 114.554 0.170 0.000 2.737 229 T HA -0.168 4.181 4.350 -0.001 0.000 0.265 229 T C 1.667 176.483 174.700 0.194 0.000 1.038 229 T CA 1.772 63.992 62.100 0.199 0.000 1.144 229 T CB -0.241 68.725 68.868 0.163 0.000 0.866 229 T HN 0.408 nan 8.240 nan 0.000 0.434 230 K N 0.790 121.279 120.400 0.147 0.000 2.147 230 K HA -0.114 4.205 4.320 -0.001 0.000 0.205 230 K C 2.253 178.918 176.600 0.109 0.000 1.049 230 K CA 1.125 57.483 56.287 0.118 0.000 0.936 230 K CB 0.001 32.552 32.500 0.086 0.000 0.722 230 K HN -0.035 nan 8.250 nan 0.000 0.446 231 K N 0.526 121.008 120.400 0.137 0.000 2.025 231 K HA 0.005 4.325 4.320 -0.001 0.000 0.207 231 K C 1.719 178.397 176.600 0.128 0.000 1.049 231 K CA 1.572 57.953 56.287 0.156 0.000 0.933 231 K CB -0.550 32.080 32.500 0.217 0.000 0.714 231 K HN 0.196 nan 8.250 nan 0.000 0.438 232 A N 0.827 123.684 122.820 0.061 0.000 2.024 232 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 232 A C 1.671 178.988 177.584 -0.445 0.000 1.164 232 A CA 2.029 53.773 52.037 -0.489 0.000 0.643 232 A CB -0.624 17.731 19.000 -1.074 0.000 0.806 232 A HN 0.378 nan 8.150 nan 0.000 0.451 233 D N -0.054 120.298 120.400 -0.081 0.000 2.078 233 D HA -0.127 4.513 4.640 -0.001 0.000 0.193 233 D C 1.946 178.249 176.300 0.005 0.000 0.990 233 D CA 1.476 55.510 54.000 0.056 0.000 0.827 233 D CB -0.489 40.386 40.800 0.125 0.000 0.975 233 D HN 0.607 nan 8.370 nan 0.000 0.451 234 E N 0.175 120.389 120.200 0.023 0.000 2.171 234 E HA -0.176 4.174 4.350 -0.001 0.000 0.197 234 E C 2.088 178.712 176.600 0.040 0.000 0.997 234 E CA 0.416 56.843 56.400 0.044 0.000 0.810 234 E CB 0.029 29.761 29.700 0.053 0.000 0.738 234 E HN 0.255 nan 8.360 nan 0.000 0.467 235 I N 1.458 122.000 120.570 -0.047 0.000 2.179 235 I HA -0.255 3.915 4.170 -0.001 0.000 0.242 235 I C 2.428 178.499 176.117 -0.076 0.000 1.088 235 I CA 1.375 62.607 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 0.149 nan 8.210 nan 0.000 0.409 236 Q N 0.257 119.995 119.800 -0.103 0.000 2.096 236 Q HA -0.154 4.185 4.340 -0.001 0.000 0.204 236 Q C 2.392 178.417 176.000 0.043 0.000 0.982 236 Q CA 1.477 57.249 55.803 -0.051 0.000 0.850 236 Q CB -0.381 28.336 28.738 -0.035 0.000 0.901 236 Q HN 0.523 nan 8.270 nan 0.000 0.422 237 I N -0.225 120.385 120.570 0.066 0.000 2.179 237 I HA -0.306 3.864 4.170 -0.001 0.000 0.242 237 I C 2.323 178.549 176.117 0.183 0.000 1.088 237 I CA 1.191 62.565 61.300 0.124 0.000 1.357 237 I CB -0.445 37.609 38.000 0.091 0.000 1.051 237 I HN 0.122 nan 8.210 nan 0.000 0.409 238 Y N 2.209 122.518 120.300 0.014 0.000 2.014 238 Y HA -0.393 4.156 4.550 -0.001 0.000 0.272 238 Y C 2.567 178.454 175.900 -0.022 0.000 1.164 238 Y CA 2.033 60.130 58.100 -0.004 0.000 1.114 238 Y CB -0.216 38.224 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 4.051 4.320 -0.001 0.000 0.207 239 K C 1.955 178.621 176.600 0.111 0.000 1.048 239 K CA 1.806 58.053 56.287 -0.066 0.000 0.930 239 K CB -0.625 31.676 32.500 -0.332 0.000 0.716 239 K HN 0.434 nan 8.250 nan 0.000 0.444 240 Y N 1.619 121.939 120.300 0.034 0.000 2.089 240 Y HA -0.259 4.291 4.550 -0.001 0.000 0.282 240 Y C 2.092 178.010 175.900 0.031 0.000 1.139 240 Y CA 1.176 59.311 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 -0.613 119.345 119.914 0.074 0.000 2.278 241 V HA -0.374 3.745 4.120 -0.001 0.000 0.251 241 V C 2.413 178.401 176.094 -0.177 0.000 1.062 241 V CA 1.889 64.216 62.300 0.044 0.000 1.038 241 V CB -1.166 30.673 31.823 0.027 0.000 0.646 241 V HN 0.374 nan 8.190 nan 0.000 0.447 242 V N -0.558 119.171 119.914 -0.308 0.000 2.220 242 V HA -0.343 3.776 4.120 -0.001 0.000 0.246 242 V C 2.239 178.092 176.094 -0.402 0.000 1.049 242 V CA 2.614 64.609 62.300 -0.509 0.000 1.003 242 V CB -0.921 30.435 31.823 -0.778 0.000 0.634 242 V HN 0.625 nan 8.190 nan 0.000 0.444 243 H N -0.121 118.791 119.070 -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 -0.016 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 -0.696 117.739 118.700 -0.442 0.000 2.207 244 N HA -0.087 4.653 4.740 -0.001 0.000 0.182 244 N C 1.849 177.027 175.510 -0.554 0.000 1.020 244 N CA 0.752 53.329 53.050 -0.789 0.000 0.858 244 N CB 0.070 37.417 38.487 -1.900 0.000 0.991 244 N HN 0.011 nan 8.380 nan 0.000 0.427 245 V N 1.176 120.861 119.914 -0.382 0.000 2.343 245 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 245 V C 2.260 178.287 176.094 -0.112 0.000 1.051 245 V CA 1.908 64.150 62.300 -0.097 0.000 1.036 245 V CB -0.936 30.817 31.823 -0.116 0.000 0.654 245 V HN 0.357 nan 8.190 nan 0.000 0.451 246 A N -0.451 122.250 122.820 -0.197 0.000 1.865 246 A HA -0.349 3.970 4.320 -0.001 0.000 0.217 246 A C 2.085 179.673 177.584 0.005 0.000 1.191 246 A CA 2.572 54.529 52.037 -0.134 0.000 0.623 246 A CB -0.975 17.933 19.000 -0.154 0.000 0.826 246 A HN 0.765 nan 8.150 nan 0.000 0.444 247 H N -0.519 118.498 119.070 -0.088 0.000 2.289 247 H HA -0.082 4.474 4.556 -0.001 0.000 0.296 247 H C 2.209 177.543 175.328 0.010 0.000 1.091 247 H CA 2.130 58.146 56.048 -0.054 0.000 1.274 247 H CB -0.112 29.572 29.762 -0.130 0.000 1.364 247 H HN 0.355 nan 8.280 nan 0.000 0.490 248 R N -0.725 119.831 120.500 0.095 0.000 2.241 248 R HA -0.114 4.226 4.340 -0.001 0.000 0.224 248 R C 0.957 177.345 176.300 0.147 0.000 1.101 248 R CA 1.141 57.314 56.100 0.122 0.000 0.995 248 R CB -0.143 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 -0.414 119.483 119.950 -0.089 0.000 2.639 249 F HA 0.191 4.717 4.527 -0.001 0.000 0.300 249 F C 1.340 177.089 175.800 -0.085 0.000 1.109 249 F CA 0.003 57.961 58.000 -0.069 0.000 1.335 249 F CB 0.935 39.903 39.000 -0.055 0.000 1.014 249 F HN 0.138 nan 8.300 nan 0.000 0.537 250 G N 1.305 110.106 108.800 0.002 0.000 2.179 250 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.257 250 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.257 250 G C 0.240 175.139 174.900 -0.002 0.000 1.010 250 G CA 0.057 45.123 45.100 -0.058 0.000 0.736 250 G HN 0.356 nan 8.290 nan 0.000 0.513 251 K N -0.929 119.485 120.400 0.024 0.000 2.280 251 K HA 0.740 5.060 4.320 -0.001 0.000 0.234 251 K C -0.418 176.206 176.600 0.040 0.000 1.028 251 K CA -0.217 56.097 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 -0.084 114.515 114.554 0.076 0.000 2.949 252 T HA 0.567 4.917 4.350 -0.001 0.000 0.300 252 T C -1.429 173.307 174.700 0.060 0.000 0.988 252 T CA -0.550 61.617 62.100 0.110 0.000 0.993 252 T CB 0.955 69.928 68.868 0.176 0.000 0.984 252 T HN 0.597 nan 8.240 nan 0.000 0.442 253 A N 3.472 126.313 122.820 0.034 0.000 2.303 253 A HA 0.812 5.131 4.320 -0.001 0.000 0.317 253 A C 0.243 177.833 177.584 0.010 0.000 1.149 253 A CA -0.663 51.306 52.037 -0.114 0.000 0.822 253 A CB 1.399 20.169 19.000 -0.383 0.000 1.131 253 A HN 0.847 nan 8.150 nan 0.000 0.493 254 T N 0.627 115.115 114.554 -0.109 0.000 2.921 254 T HA 0.551 4.901 4.350 -0.001 0.000 0.297 254 T C -0.815 173.872 174.700 -0.020 0.000 1.013 254 T CA -0.290 61.862 62.100 0.086 0.000 0.990 254 T CB 0.252 69.266 68.868 0.242 0.000 1.023 254 T HN 0.362 nan 8.240 nan 0.000 0.447 255 F N 3.979 124.032 119.950 0.170 0.000 2.660 255 F HA 0.340 4.867 4.527 -0.001 0.000 0.302 255 F C 1.320 177.225 175.800 0.175 0.000 1.103 255 F CA -0.670 57.427 58.000 0.161 0.000 1.340 255 F CB 0.056 39.108 39.000 0.087 0.000 1.048 255 F HN 0.528 nan 8.300 nan 0.000 0.551 256 M N 1.504 121.291 119.600 0.313 0.000 2.239 256 M HA 0.205 4.684 4.480 -0.001 0.000 0.348 256 M C -1.676 174.767 176.300 0.237 0.000 1.239 256 M CA -1.379 54.057 55.300 0.228 0.000 1.114 256 M CB 0.526 33.219 32.600 0.156 0.000 1.641 256 M HN -0.223 nan 8.290 nan 0.000 0.453 257 P HA -0.152 nan 4.420 nan 0.000 0.216 257 P C 0.054 177.459 177.300 0.174 0.000 1.153 257 P CA 1.759 64.963 63.100 0.173 0.000 0.858 257 P CB 0.076 31.841 31.700 0.108 0.000 0.789 258 K N -0.382 120.094 120.400 0.126 0.000 2.827 258 K HA 0.255 4.575 4.320 -0.001 0.000 0.186 258 K C -1.997 174.628 176.600 0.042 0.000 1.093 258 K CA -2.312 54.029 56.287 0.090 0.000 0.993 258 K CB 0.612 33.148 32.500 0.059 0.000 1.199 258 K HN -0.112 nan 8.250 nan 0.000 0.598 259 P HA -0.121 nan 4.420 nan 0.000 0.213 259 P C 0.015 177.244 177.300 -0.117 0.000 1.170 259 P CA 1.037 64.088 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 -1.378 118.131 119.600 -0.152 0.000 2.363 260 M HA 0.268 4.748 4.480 -0.001 0.000 0.343 260 M C 1.242 177.537 176.300 -0.009 0.000 1.165 260 M CA -0.878 54.376 55.300 -0.076 0.000 1.046 260 M CB 1.716 34.276 32.600 -0.067 0.000 1.648 260 M HN -0.166 nan 8.290 nan 0.000 0.452 261 F N 1.889 121.798 119.950 -0.069 0.000 2.146 261 F HA 0.056 4.583 4.527 -0.000 0.000 0.298 261 F C 1.656 177.400 175.800 -0.093 0.000 1.096 261 F CA 1.640 59.590 58.000 -0.084 0.000 1.275 261 F CB -0.456 38.519 39.000 -0.043 0.000 1.008 261 F HN 0.725 nan 8.300 nan 0.000 0.480 262 G N 0.932 109.435 108.800 -0.495 0.000 3.824 262 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.280 262 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.280 262 G C -0.269 174.359 174.900 -0.454 0.000 0.963 262 G CA 1.971 46.794 45.100 -0.461 0.000 0.865 262 G HN 0.604 nan 8.290 nan 0.000 1.379 263 D N -2.743 117.567 120.400 -0.150 0.000 2.946 263 D HA 0.342 4.982 4.640 -0.001 0.000 0.337 263 D C -0.324 176.131 176.300 0.258 0.000 1.332 263 D CA -0.433 53.685 54.000 0.197 0.000 0.935 263 D CB -0.243 40.709 40.800 0.254 0.000 1.440 263 D HN 0.397 nan 8.370 nan 0.000 0.540 264 N N 0.265 119.251 118.700 0.477 0.000 1.874 264 N HA -0.085 4.655 4.740 -0.001 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 38.301 38.487 0.221 0.000 1.109 264 N HN 0.537 nan 8.380 nan 0.000 0.525 265 G N 2.152 111.071 108.800 0.197 0.000 2.508 265 G HA2 0.425 4.385 3.960 -0.001 0.000 0.278 265 G HA3 0.425 4.385 3.960 -0.001 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 0.794 nan 8.290 nan 0.000 0.522 266 S N -1.297 114.524 115.700 0.201 0.000 2.442 266 S HA 0.741 5.210 4.470 -0.001 0.000 0.297 266 S C -0.015 174.662 174.600 0.129 0.000 1.131 266 S CA -0.126 58.142 58.200 0.113 0.000 1.092 266 S CB 1.499 64.800 63.200 0.169 0.000 0.998 266 S HN 1.214 nan 8.310 nan 0.000 0.478 267 G N 1.186 110.028 108.800 0.069 0.000 2.690 267 G HA2 0.622 4.582 3.960 -0.001 0.000 0.291 267 G HA3 0.622 4.582 3.960 -0.001 0.000 0.291 267 G C -1.409 173.478 174.900 -0.021 0.000 1.403 267 G CA -0.923 44.226 45.100 0.081 0.000 0.864 267 G HN 0.753 nan 8.290 nan 0.000 0.480 268 M N 2.282 121.908 119.600 0.043 0.000 2.182 268 M HA 0.338 4.817 4.480 -0.001 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 -0.115 32.516 32.600 0.051 0.000 1.373 268 M HN 0.718 nan 8.290 nan 0.000 0.393 269 H N 1.424 120.515 119.070 0.036 0.000 2.897 269 H HA 0.114 4.669 4.556 -0.001 0.000 0.347 269 H C -0.502 174.846 175.328 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 30.568 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 -0.001 0.000 0.323 270 C C 0.136 175.182 174.990 0.093 0.000 1.191 270 C CA -0.640 58.433 59.018 0.092 0.000 1.455 270 C CB -0.757 27.012 27.740 0.048 0.000 2.083 270 C HN 0.830 nan 8.230 nan 0.000 0.442 271 H N 3.118 122.110 119.070 -0.128 0.000 2.580 271 H HA 0.510 5.066 4.556 -0.001 0.000 0.322 271 H C -0.137 174.955 175.328 -0.394 0.000 1.082 271 H CA 0.033 55.966 56.048 -0.192 0.000 1.383 271 H CB 0.987 30.673 29.762 -0.126 0.000 1.450 271 H HN 0.526 nan 8.280 nan 0.000 0.505 272 M N 1.477 120.841 119.600 -0.393 0.000 2.618 272 M HA 0.314 4.793 4.480 -0.001 0.000 0.281 272 M C -1.070 174.759 176.300 -0.786 0.000 1.267 272 M CA -0.641 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 0.683 nan 8.290 nan 0.000 0.461 273 S N 0.945 115.995 115.700 -1.084 0.000 2.586 273 S HA 0.678 5.147 4.470 -0.001 0.000 0.277 273 S C -1.864 171.974 174.600 -1.270 0.000 1.131 273 S CA -1.087 56.095 58.200 -1.697 0.000 0.848 273 S CB 0.926 63.547 63.200 -0.966 0.000 1.091 273 S HN 0.679 nan 8.310 nan 0.000 0.453 274 L N 1.505 121.921 121.223 -1.346 0.000 2.330 274 L HA 0.960 5.300 4.340 -0.001 0.000 0.271 274 L C 0.257 177.012 176.870 -0.191 0.000 1.013 274 L CA -0.699 53.886 54.840 -0.424 0.000 0.816 274 L CB 1.878 43.916 42.059 -0.035 0.000 1.287 274 L HN 1.107 nan 8.230 nan 0.000 0.435 275 A N 2.290 125.064 122.820 -0.076 0.000 2.527 275 A HA 0.823 5.143 4.320 -0.001 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 1.488 121.904 120.400 0.026 0.000 2.651 276 K HA 0.290 4.610 4.320 -0.001 0.000 0.259 276 K C -1.056 175.560 176.600 0.027 0.000 1.017 276 K CA -0.514 55.793 56.287 0.034 0.000 0.897 276 K CB 0.539 33.065 32.500 0.042 0.000 1.262 276 K HN 0.779 nan 8.250 nan 0.000 0.460 277 N N 2.878 121.594 118.700 0.026 0.000 2.671 277 N HA -0.205 4.535 4.740 -0.001 0.000 0.261 277 N C 0.504 176.026 175.510 0.020 0.000 1.053 277 N CA 1.412 54.475 53.050 0.022 0.000 0.732 277 N CB -1.167 37.332 38.487 0.020 0.000 0.887 277 N HN 1.139 nan 8.380 nan 0.000 0.546 278 G N -1.251 107.562 108.800 0.021 0.000 2.200 278 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.268 278 G HA3 -0.372 3.587 3.960 -0.001 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 -0.001 0.000 0.280 279 T C -0.040 174.660 174.700 0.001 0.000 0.995 279 T CA -0.580 61.524 62.100 0.007 0.000 1.009 279 T CB 1.618 70.494 68.868 0.014 0.000 0.955 279 T HN 0.208 nan 8.240 nan 0.000 0.452 280 N N 2.749 121.445 118.700 -0.007 0.000 2.482 280 N HA 0.089 4.829 4.740 -0.001 0.000 0.242 280 N C 0.620 176.158 175.510 0.047 0.000 1.100 280 N CA -0.614 52.426 53.050 -0.015 0.000 0.946 280 N CB 0.210 38.668 38.487 -0.047 0.000 1.227 280 N HN 0.346 nan 8.380 nan 0.000 0.508 281 L N 2.970 124.248 121.223 0.090 0.000 2.551 281 L HA -0.037 4.302 4.340 -0.001 0.000 0.230 281 L C 1.151 178.178 176.870 0.262 0.000 1.163 281 L CA 0.940 55.878 54.840 0.163 0.000 0.826 281 L CB -0.678 41.496 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 -0.001 0.000 0.302 282 F C 1.512 177.255 175.800 -0.095 0.000 1.111 282 F CA -0.660 57.268 58.000 -0.120 0.000 1.359 282 F CB -0.487 38.405 39.000 -0.182 0.000 1.097 282 F HN 0.025 nan 8.300 nan 0.000 0.577 283 S N -0.779 114.966 115.700 0.075 0.000 2.578 283 S HA 0.841 5.311 4.470 -0.001 0.000 0.283 283 S C 0.111 174.706 174.600 -0.007 0.000 1.195 283 S CA 0.105 58.315 58.200 0.017 0.000 1.050 283 S CB 2.087 65.291 63.200 0.007 0.000 1.012 283 S HN 0.265 nan 8.310 nan 0.000 0.511 284 G N 1.374 110.161 108.800 -0.020 0.000 2.588 284 G HA2 0.455 4.414 3.960 -0.001 0.000 0.281 284 G HA3 0.455 4.414 3.960 -0.001 0.000 0.281 284 G C -1.414 173.472 174.900 -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 -0.484 119.903 120.400 -0.021 0.000 2.469 285 D HA 0.228 4.867 4.640 -0.001 0.000 0.215 285 D C 0.796 177.090 176.300 -0.009 0.000 1.154 285 D CA -0.081 53.909 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 -0.001 0.000 0.286 286 K C -0.017 176.626 176.600 0.071 0.000 1.019 286 K CA -0.860 55.447 56.287 0.033 0.000 1.070 286 K CB -0.289 32.223 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 0.906 176.803 175.900 -0.004 0.000 1.276 287 Y CA 1.426 59.530 58.100 0.007 0.000 1.601 287 Y CB -0.263 38.232 38.460 0.059 0.000 1.193 287 Y HN 0.753 nan 8.280 nan 0.000 0.582 288 A N 3.736 126.292 122.820 -0.440 0.000 2.790 288 A HA -0.179 4.140 4.320 -0.001 0.000 0.277 288 A C 1.697 179.215 177.584 -0.111 0.000 1.435 288 A CA 1.545 53.398 52.037 -0.306 0.000 0.877 288 A CB -2.256 16.593 19.000 -0.251 0.000 1.007 288 A HN 2.567 nan 8.150 nan 0.000 0.613 289 G N -3.083 105.672 108.800 -0.075 0.000 2.157 289 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.248 289 G HA3 -0.180 3.780 3.960 -0.001 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 1.490 122.708 121.223 -0.009 0.000 2.436 290 L HA 0.556 4.896 4.340 -0.001 0.000 0.265 290 L C 1.506 178.335 176.870 -0.068 0.000 1.168 290 L CA 0.081 54.903 54.840 -0.031 0.000 0.815 290 L CB 1.223 43.270 42.059 -0.020 0.000 1.109 290 L HN 0.456 nan 8.230 nan 0.000 0.462 291 S N 0.034 115.662 115.700 -0.120 0.000 2.681 291 S HA 0.131 4.601 4.470 -0.001 0.000 0.270 291 S C 0.778 175.253 174.600 -0.209 0.000 1.209 291 S CA -0.531 57.591 58.200 -0.129 0.000 0.988 291 S CB 1.506 64.641 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 -0.001 0.000 0.192 292 E C 2.050 178.420 176.600 -0.384 0.000 0.991 292 E CA 1.420 57.651 56.400 -0.281 0.000 0.799 292 E CB -0.319 29.291 29.700 -0.151 0.000 0.748 292 E HN 0.766 nan 8.360 nan 0.000 0.449 293 Q N 0.437 120.110 119.800 -0.211 0.000 2.047 293 Q HA -0.291 4.049 4.340 -0.001 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 -0.163 0.000 0.866 293 Q CB -0.549 28.114 28.738 -0.124 0.000 0.938 293 Q HN 0.398 nan 8.270 nan 0.000 0.414 294 A N -0.292 122.053 122.820 -0.791 0.000 1.892 294 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 294 A C 2.066 179.317 177.584 -0.554 0.000 1.188 294 A CA 1.890 53.253 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 0.452 nan 8.150 nan 0.000 0.447 295 L N -2.116 118.798 121.223 -0.516 0.000 2.191 295 L HA -0.173 4.167 4.340 -0.001 0.000 0.212 295 L C 2.419 179.020 176.870 -0.449 0.000 1.103 295 L CA 1.114 55.618 54.840 -0.559 0.000 0.769 295 L CB -0.585 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 -1.983 118.168 120.300 -0.247 0.000 2.263 296 Y HA -0.230 4.320 4.550 -0.000 0.000 0.292 296 Y C 2.486 178.323 175.900 -0.105 0.000 1.130 296 Y CA 0.624 58.627 58.100 -0.162 0.000 1.179 296 Y CB -0.911 37.495 38.460 -0.089 0.000 0.998 296 Y HN 0.076 nan 8.280 nan 0.000 0.532 297 Y N 0.325 120.588 120.300 -0.063 0.000 2.097 297 Y HA -0.287 4.263 4.550 -0.000 0.000 0.282 297 Y C 2.360 178.221 175.900 -0.064 0.000 1.152 297 Y CA 1.803 59.888 58.100 -0.025 0.000 1.136 297 Y CB -0.550 37.889 38.460 -0.035 0.000 0.975 297 Y HN -0.011 nan 8.280 nan 0.000 0.498 298 I N -0.506 120.086 120.570 0.038 0.000 2.194 298 I HA -0.352 3.818 4.170 -0.001 0.000 0.246 298 I C 2.600 178.626 176.117 -0.153 0.000 1.093 298 I CA 1.587 62.827 61.300 -0.100 0.000 1.355 298 I CB -1.263 36.514 38.000 -0.372 0.000 1.046 298 I HN 0.409 nan 8.210 nan 0.000 0.413 299 G N 0.624 109.316 108.800 -0.180 0.000 2.418 299 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.217 299 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.217 299 G C 1.688 176.487 174.900 -0.169 0.000 1.158 299 G CA 0.873 45.880 45.100 -0.155 0.000 0.771 299 G HN 0.501 nan 8.290 nan 0.000 0.545 300 G N 0.531 109.235 108.800 -0.161 0.000 2.433 300 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.216 300 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.216 300 G C 1.809 176.558 174.900 -0.250 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 1.557 121.390 119.914 -0.134 0.000 2.282 301 V HA -0.226 3.894 4.120 -0.001 0.000 0.249 301 V C 2.813 178.898 176.094 -0.016 0.000 1.057 301 V CA 1.779 64.073 62.300 -0.009 0.000 1.032 301 V CB -0.470 31.410 31.823 0.095 0.000 0.645 301 V HN 0.408 nan 8.190 nan 0.000 0.447 302 I N -0.302 120.231 120.570 -0.062 0.000 2.286 302 I HA -0.258 3.911 4.170 -0.001 0.000 0.248 302 I C 2.568 178.590 176.117 -0.158 0.000 1.115 302 I CA 1.801 63.057 61.300 -0.073 0.000 1.392 302 I CB -0.489 37.471 38.000 -0.066 0.000 1.065 302 I HN 0.339 nan 8.210 nan 0.000 0.418 303 K N 0.540 120.764 120.400 -0.293 0.000 2.025 303 K HA -0.167 4.153 4.320 -0.001 0.000 0.207 303 K C 1.840 178.172 176.600 -0.447 0.000 1.049 303 K CA 1.304 57.333 56.287 -0.430 0.000 0.933 303 K CB 0.013 32.110 32.500 -0.672 0.000 0.714 303 K HN 0.371 nan 8.250 nan 0.000 0.438 304 H N -0.137 118.767 119.070 -0.278 0.000 2.526 304 H HA 0.209 4.765 4.556 -0.001 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 0.176 29.416 29.762 -0.871 0.000 1.407 304 H HN 0.318 nan 8.280 nan 0.000 0.568 305 A N 2.143 124.955 122.820 -0.013 0.000 1.873 305 A HA -0.324 3.995 4.320 -0.001 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 18.418 19.000 -0.185 0.000 0.842 305 A HN 0.360 nan 8.150 nan 0.000 0.460 306 K N -0.691 119.692 120.400 -0.027 0.000 2.113 306 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 306 K C 2.268 178.922 176.600 0.089 0.000 1.047 306 K CA 1.297 57.597 56.287 0.020 0.000 0.928 306 K CB -0.372 32.136 32.500 0.014 0.000 0.716 306 K HN 0.536 nan 8.250 nan 0.000 0.446 307 A N 1.464 124.357 122.820 0.121 0.000 1.872 307 A HA -0.088 4.231 4.320 -0.001 0.000 0.214 307 A C 2.108 179.796 177.584 0.173 0.000 1.187 307 A CA 1.022 53.153 52.037 0.155 0.000 0.614 307 A CB -0.491 18.656 19.000 0.245 0.000 0.826 307 A HN 0.168 nan 8.150 nan 0.000 0.442 308 I N 0.248 120.960 120.570 0.238 0.000 2.264 308 I HA -0.322 3.847 4.170 -0.001 0.000 0.248 308 I C 2.181 178.479 176.117 0.302 0.000 1.111 308 I CA 1.585 63.057 61.300 0.286 0.000 1.382 308 I CB -0.823 37.416 38.000 0.399 0.000 1.060 308 I HN 0.445 nan 8.210 nan 0.000 0.418 309 N N 1.167 120.032 118.700 0.274 0.000 2.037 309 N HA -0.246 4.494 4.740 -0.001 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 38.362 38.487 0.241 0.000 1.039 309 N HN 0.379 nan 8.380 nan 0.000 0.427 310 A N 0.836 123.804 122.820 0.248 0.000 2.042 310 A HA -0.163 4.157 4.320 -0.001 0.000 0.222 310 A C 2.004 179.745 177.584 0.261 0.000 1.167 310 A CA 1.285 53.480 52.037 0.263 0.000 0.649 310 A CB -0.495 18.621 19.000 0.193 0.000 0.809 310 A HN 0.249 nan 8.150 nan 0.000 0.457 311 L N -2.415 118.900 121.223 0.153 0.000 2.286 311 L HA 0.108 4.448 4.340 -0.001 0.000 0.203 311 L C 2.590 179.576 176.870 0.193 0.000 1.068 311 L CA 0.945 55.852 54.840 0.111 0.000 0.811 311 L CB -0.433 41.627 42.059 0.002 0.000 0.989 311 L HN 0.368 nan 8.230 nan 0.000 0.467 312 A N -0.672 122.286 122.820 0.229 0.000 2.275 312 A HA 0.125 4.445 4.320 -0.001 0.000 0.212 312 A C 0.551 178.261 177.584 0.210 0.000 1.201 312 A CA 0.169 52.340 52.037 0.224 0.000 0.843 312 A CB -0.145 19.008 19.000 0.255 0.000 0.873 312 A HN 0.454 nan 8.150 nan 0.000 0.492 313 N N -0.204 118.617 118.700 0.202 0.000 2.679 313 N HA 0.111 4.851 4.740 -0.001 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 -0.029 0.000 1.391 313 N HN 0.048 nan 8.380 nan 0.000 0.524 314 P HA -0.023 nan 4.420 nan 0.000 0.242 314 P C 0.384 177.790 177.300 0.177 0.000 1.197 314 P CA 1.000 64.240 63.100 0.232 0.000 0.765 314 P CB 0.036 31.877 31.700 0.234 0.000 0.936 315 T N -4.968 109.678 114.554 0.153 0.000 2.887 315 T HA 0.343 4.692 4.350 -0.001 0.000 0.288 315 T C 1.310 176.152 174.700 0.236 0.000 1.021 315 T CA -0.224 61.963 62.100 0.144 0.000 1.000 315 T CB 1.336 70.255 68.868 0.086 0.000 1.034 315 T HN -0.063 nan 8.240 nan 0.000 0.467 316 T N -0.033 114.656 114.554 0.225 0.000 2.759 316 T HA -0.202 4.148 4.350 -0.001 0.000 0.269 316 T C 1.715 176.573 174.700 0.262 0.000 1.042 316 T CA 1.508 63.778 62.100 0.284 0.000 1.140 316 T CB -0.737 68.224 68.868 0.154 0.000 0.864 316 T HN 0.745 nan 8.240 nan 0.000 0.455 317 N N 0.878 119.664 118.700 0.144 0.000 2.166 317 N HA -0.131 4.608 4.740 -0.001 0.000 0.186 317 N C 1.975 177.522 175.510 0.061 0.000 1.019 317 N CA 1.325 54.434 53.050 0.098 0.000 0.856 317 N CB -0.293 38.233 38.487 0.065 0.000 0.993 317 N HN 0.405 nan 8.380 nan 0.000 0.426 318 S N -0.155 115.534 115.700 -0.019 0.000 2.387 318 S HA -0.152 4.317 4.470 -0.001 0.000 0.230 318 S C 1.301 175.701 174.600 -0.333 0.000 1.035 318 S CA 1.164 59.236 58.200 -0.213 0.000 1.014 318 S CB -0.361 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 0.610 120.972 120.300 0.103 0.000 2.583 319 Y HA 0.139 4.689 4.550 -0.000 0.000 0.293 319 Y C 2.087 178.036 175.900 0.082 0.000 1.157 319 Y CA 0.370 58.525 58.100 0.092 0.000 1.315 319 Y CB 0.021 38.527 38.460 0.076 0.000 1.021 319 Y HN 0.045 nan 8.280 nan 0.000 0.536 320 K N 0.130 120.624 120.400 0.156 0.000 2.365 320 K HA -0.018 4.302 4.320 -0.001 0.000 0.197 320 K C 2.072 178.714 176.600 0.070 0.000 1.042 320 K CA 0.359 56.716 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 0.374 120.911 120.500 0.061 0.000 2.066 321 R HA 0.092 4.431 4.340 -0.001 0.000 0.224 321 R C 0.150 176.510 176.300 0.100 0.000 1.122 321 R CA 0.516 56.649 56.100 0.055 0.000 0.974 321 R CB -0.048 30.296 30.300 0.072 0.000 0.871 321 R HN 0.022 nan 8.270 nan 0.000 0.435 322 L N 3.936 125.228 121.223 0.114 0.000 2.449 322 L HA 0.127 4.467 4.340 -0.001 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 -0.061 42.095 42.059 0.162 0.000 1.384 322 L HN 0.145 nan 8.230 nan 0.000 0.438 323 V N -0.024 119.990 119.914 0.165 0.000 3.147 323 V HA 0.650 4.770 4.120 -0.001 0.000 0.306 323 V C -2.763 173.376 176.094 0.076 0.000 1.209 323 V CA -2.530 59.862 62.300 0.153 0.000 1.023 323 V CB 1.888 33.824 31.823 0.189 0.000 1.059 323 V HN 0.098 nan 8.190 nan 0.000 0.435 324 P HA 0.476 nan 4.420 nan 0.000 0.269 324 P C 0.951 177.763 177.300 -0.814 0.000 1.215 324 P CA 1.732 64.412 63.100 -0.700 0.000 0.780 324 P CB 0.978 32.457 31.700 -0.368 0.000 0.898 325 G N 0.660 108.564 108.800 -1.493 0.000 2.195 325 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.246 325 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.246 325 G C 0.069 174.512 174.900 -0.760 0.000 0.984 325 G CA -0.178 44.378 45.100 -0.908 0.000 0.633 325 G HN 0.521 nan 8.290 nan 0.000 0.525 326 Y N 0.760 120.970 120.300 -0.150 0.000 2.672 326 Y HA 0.463 5.012 4.550 -0.001 0.000 0.272 326 Y C 1.050 177.009 175.900 0.098 0.000 1.055 326 Y CA -0.196 57.905 58.100 0.001 0.000 1.151 326 Y CB -0.013 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 -0.765 119.592 120.200 0.261 0.000 2.883 327 E HA -0.245 4.104 4.350 -0.001 0.000 0.271 327 E C 0.072 176.851 176.600 0.299 0.000 1.049 327 E CA 0.607 57.181 56.400 0.290 0.000 0.817 327 E CB -1.385 28.450 29.700 0.223 0.000 1.407 327 E HN 0.427 nan 8.360 nan 0.000 0.434 328 A N 1.100 124.113 122.820 0.320 0.000 2.277 328 A HA 0.560 4.880 4.320 -0.001 0.000 0.318 328 A C -2.482 175.296 177.584 0.324 0.000 1.339 328 A CA -1.406 50.803 52.037 0.287 0.000 0.875 328 A CB 0.752 19.902 19.000 0.250 0.000 1.158 328 A HN -0.135 nan 8.150 nan 0.000 0.514 329 P HA 0.313 nan 4.420 nan 0.000 0.285 329 P C 0.823 178.265 177.300 0.237 0.000 1.259 329 P CA -0.337 62.922 63.100 0.265 0.000 0.794 329 P CB 1.482 33.281 31.700 0.165 0.000 0.940 330 V N -0.656 119.387 119.914 0.215 0.000 3.570 330 V HA 0.221 4.341 4.120 -0.001 0.000 0.257 330 V C 0.721 176.870 176.094 0.092 0.000 1.272 330 V CA 0.420 62.810 62.300 0.149 0.000 1.079 330 V CB -0.584 31.332 31.823 0.155 0.000 0.829 330 V HN 0.250 nan 8.190 nan 0.000 0.454 331 M N 2.239 121.898 119.600 0.098 0.000 2.227 331 M HA 0.299 4.779 4.480 -0.001 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 0.547 33.171 32.600 0.039 0.000 1.773 331 M HN 0.157 nan 8.290 nan 0.000 0.463 332 L N 4.146 125.385 121.223 0.027 0.000 2.391 332 L HA 0.389 4.728 4.340 -0.001 0.000 0.249 332 L C 0.314 177.217 176.870 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 2.125 124.994 122.820 0.082 0.000 2.564 333 A HA 0.832 5.151 4.320 -0.001 0.000 0.288 333 A C -1.552 176.133 177.584 0.168 0.000 1.164 333 A CA -0.534 51.567 52.037 0.108 0.000 0.712 333 A CB 1.527 20.537 19.000 0.015 0.000 1.303 333 A HN 0.332 nan 8.150 nan 0.000 0.418 334 Y N -1.075 119.175 120.300 -0.084 0.000 2.536 334 Y HA 0.898 5.447 4.550 -0.001 0.000 0.347 334 Y C -0.267 175.553 175.900 -0.134 0.000 1.000 334 Y CA -1.269 56.774 58.100 -0.095 0.000 1.051 334 Y CB 1.530 39.920 38.460 -0.118 0.000 1.259 334 Y HN 1.270 nan 8.280 nan 0.000 0.468 335 S N 0.235 115.873 115.700 -0.104 0.000 2.622 335 S HA 0.622 5.091 4.470 -0.001 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 0.774 63.909 63.200 -0.109 0.000 1.082 335 S HN 1.525 nan 8.310 nan 0.000 0.456 336 A N 2.137 125.089 122.820 0.219 0.000 2.115 336 A HA 0.281 4.600 4.320 -0.001 0.000 0.211 336 A C 1.647 179.252 177.584 0.035 0.000 1.169 336 A CA 1.108 53.213 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 1.112 121.633 120.500 0.035 0.000 1.981 337 R HA 0.089 4.428 4.340 -0.001 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 0.884 119.562 118.700 -0.037 0.000 2.365 338 N HA -0.062 4.677 4.740 -0.001 0.000 0.265 338 N C -0.476 174.990 175.510 -0.074 0.000 1.288 338 N CA 0.366 53.375 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 4.513 4.340 -0.001 0.000 0.306 339 R C 0.412 176.615 176.300 -0.162 0.000 1.079 339 R CA -0.070 55.974 56.100 -0.093 0.000 1.083 339 R CB 0.247 30.513 30.300 -0.057 0.000 1.306 339 R HN 0.496 nan 8.270 nan 0.000 0.567 340 S N 0.156 115.727 115.700 -0.215 0.000 2.524 340 S HA 0.148 4.617 4.470 -0.001 0.000 0.216 340 S C 0.851 175.387 174.600 -0.107 0.000 0.987 340 S CA -0.247 57.766 58.200 -0.312 0.000 0.909 340 S CB 0.692 63.691 63.200 -0.335 0.000 0.781 340 S HN 0.353 nan 8.310 nan 0.000 0.521 341 A N 2.110 124.892 122.820 -0.064 0.000 2.366 341 A HA 0.505 4.825 4.320 -0.001 0.000 0.272 341 A C 1.305 178.915 177.584 0.044 0.000 1.135 341 A CA -0.340 51.695 52.037 -0.002 0.000 0.804 341 A CB 0.331 19.322 19.000 -0.016 0.000 1.064 341 A HN 0.323 nan 8.150 nan 0.000 0.499 342 S N 1.953 117.715 115.700 0.103 0.000 2.453 342 S HA 0.011 4.480 4.470 -0.001 0.000 0.231 342 S C 0.372 175.068 174.600 0.160 0.000 1.005 342 S CA 0.735 59.041 58.200 0.178 0.000 0.949 342 S CB -0.510 62.868 63.200 0.297 0.000 0.774 342 S HN 0.514 nan 8.310 nan 0.000 0.510 343 I N 1.534 122.188 120.570 0.139 0.000 2.378 343 I HA 0.473 4.643 4.170 -0.001 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 5.824 126.345 120.500 0.034 0.000 2.670 344 R HA 0.641 4.980 4.340 -0.001 0.000 0.289 344 R C -1.255 175.051 176.300 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 32.038 30.300 -0.016 0.000 1.173 344 R HN 0.430 nan 8.270 nan 0.000 0.456 345 I N 5.583 126.185 120.570 0.053 0.000 2.330 345 I HA 0.272 4.442 4.170 -0.001 0.000 0.286 345 I C -2.053 174.061 176.117 -0.004 0.000 1.025 345 I CA -2.852 58.476 61.300 0.046 0.000 1.197 345 I CB 1.005 39.107 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 -0.273 177.001 177.300 -0.044 0.000 1.220 346 P CA -0.053 63.010 63.100 -0.062 0.000 0.768 346 P CB 1.233 32.865 31.700 -0.113 0.000 0.848 347 V N 4.918 124.811 119.914 -0.035 0.000 2.546 347 V HA 0.373 4.492 4.120 -0.001 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 3.848 123.738 119.914 -0.039 0.000 2.924 348 V HA 0.688 4.808 4.120 -0.001 0.000 0.300 348 V C 0.720 176.795 176.094 -0.031 0.000 1.227 348 V CA 0.168 62.449 62.300 -0.031 0.000 0.954 348 V CB 1.800 33.607 31.823 -0.028 0.000 1.055 348 V HN 1.007 nan 8.190 nan 0.000 0.429 349 A N 4.736 127.541 122.820 -0.025 0.000 1.941 349 A HA -0.129 4.191 4.320 -0.001 0.000 0.220 349 A C 1.566 179.136 177.584 -0.024 0.000 1.407 349 A CA 2.587 54.610 52.037 -0.023 0.000 0.766 349 A CB -1.347 17.643 19.000 -0.017 0.000 0.838 349 A HN 2.067 nan 8.150 nan 0.000 0.482 350 S N -0.394 115.293 115.700 -0.021 0.000 2.617 350 S HA 0.327 4.797 4.470 -0.001 0.000 0.255 350 S C -1.254 173.331 174.600 -0.026 0.000 1.318 350 S CA -0.252 57.935 58.200 -0.020 0.000 0.978 350 S CB 0.305 63.496 63.200 -0.016 0.000 0.961 350 S HN 0.463 nan 8.310 nan 0.000 0.582 351 P HA 0.161 nan 4.420 nan 0.000 0.238 351 P C 0.856 178.137 177.300 -0.031 0.000 1.183 351 P CA 0.317 63.403 63.100 -0.024 0.000 0.813 351 P CB 0.118 31.808 31.700 -0.016 0.000 0.944 352 K N 0.862 121.243 120.400 -0.031 0.000 2.218 352 K HA -0.048 4.271 4.320 -0.001 0.000 0.205 352 K C 1.731 178.286 176.600 -0.076 0.000 1.046 352 K CA 1.395 57.657 56.287 -0.042 0.000 0.933 352 K CB -0.730 31.755 32.500 -0.025 0.000 0.728 352 K HN 0.140 nan 8.250 nan 0.000 0.454 353 A N 0.767 123.544 122.820 -0.072 0.000 2.465 353 A HA 0.128 4.448 4.320 -0.001 0.000 0.255 353 A C 0.544 178.065 177.584 -0.106 0.000 1.274 353 A CA -0.366 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 1.579 122.031 120.500 -0.079 0.000 2.590 354 R HA 0.446 4.786 4.340 -0.001 0.000 0.274 354 R C 0.520 176.775 176.300 -0.075 0.000 1.061 354 R CA 0.672 56.740 56.100 -0.053 0.000 1.081 354 R CB 0.168 30.462 30.300 -0.009 0.000 0.984 354 R HN 0.726 nan 8.270 nan 0.000 0.448 355 R N 2.615 123.077 120.500 -0.063 0.000 2.944 355 R HA 0.426 4.765 4.340 -0.001 0.000 0.270 355 R C -1.181 175.081 176.300 -0.065 0.000 0.989 355 R CA -0.937 55.105 56.100 -0.096 0.000 0.853 355 R CB 0.387 30.523 30.300 -0.272 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 -0.001 0.000 0.306 356 I C -1.064 174.912 176.117 -0.235 0.000 1.078 356 I CA -0.855 60.380 61.300 -0.108 0.000 1.032 356 I CB 2.444 40.450 38.000 0.010 0.000 1.229 356 I HN 0.752 nan 8.210 nan 0.000 0.435 357 E N 3.766 123.848 120.200 -0.196 0.000 2.220 357 E HA 0.468 4.818 4.350 -0.001 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 31.715 29.700 -0.221 0.000 1.187 357 E HN 0.614 nan 8.360 nan 0.000 0.419 358 V N 6.460 126.367 119.914 -0.012 0.000 2.334 358 V HA 0.206 4.326 4.120 -0.001 0.000 0.267 358 V C 1.363 177.392 176.094 -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 4.144 124.607 120.500 -0.060 0.000 2.193 359 R HA -0.054 4.286 4.340 -0.001 0.000 0.213 359 R C 1.811 178.156 176.300 0.076 0.000 1.055 359 R CA 1.315 57.365 56.100 -0.084 0.000 0.995 359 R CB -0.051 30.100 30.300 -0.248 0.000 0.893 359 R HN 0.765 nan 8.270 nan 0.000 0.459 360 F N -0.202 119.828 119.950 0.132 0.000 2.407 360 F HA 0.360 4.887 4.527 -0.001 0.000 0.299 360 F C -1.538 174.357 175.800 0.158 0.000 1.097 360 F CA -1.241 56.845 58.000 0.144 0.000 1.422 360 F CB -1.635 37.439 39.000 0.124 0.000 1.067 360 F HN -0.153 nan 8.300 nan 0.000 0.539 361 P HA 0.040 nan 4.420 nan 0.000 0.265 361 P C -0.805 176.571 177.300 0.128 0.000 1.187 361 P CA 0.412 63.527 63.100 0.026 0.000 0.766 361 P CB 0.677 32.345 31.700 -0.052 0.000 0.820 362 D N 2.529 123.007 120.400 0.129 0.000 2.497 362 D HA 0.372 5.012 4.640 -0.001 0.000 0.243 362 D C -2.230 174.135 176.300 0.107 0.000 1.039 362 D CA -1.992 52.081 54.000 0.121 0.000 1.052 362 D CB -0.322 40.546 40.800 0.114 0.000 1.344 362 D HN -0.008 nan 8.370 nan 0.000 0.553 363 P HA -0.102 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 65.414 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 4.395 4.320 -0.001 0.000 0.219 364 A C 1.311 178.935 177.584 0.067 0.000 1.156 364 A CA 0.879 52.970 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 0.656 123.514 122.820 0.063 0.000 2.498 365 A HA 0.302 4.622 4.320 -0.001 0.000 0.239 365 A C 0.504 178.087 177.584 -0.002 0.000 1.068 365 A CA -0.295 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 3.019 121.746 118.700 0.045 0.000 2.405 366 N HA 0.125 4.864 4.740 -0.001 0.000 0.260 366 N C -1.833 173.557 175.510 -0.200 0.000 1.152 366 N CA -1.825 51.224 53.050 -0.002 0.000 0.948 366 N CB 0.822 39.404 38.487 0.157 0.000 1.111 366 N HN 0.195 nan 8.380 nan 0.000 0.485 367 P HA -0.214 nan 4.420 nan 0.000 0.214 367 P C 0.708 177.304 177.300 -1.174 0.000 1.172 367 P CA 1.871 64.305 63.100 -1.110 0.000 0.925 367 P CB -0.077 30.914 31.700 -1.181 0.000 0.793 368 Y N -0.858 119.131 120.300 -0.519 0.000 2.014 368 Y HA -0.238 4.312 4.550 -0.000 0.000 0.272 368 Y C 2.526 178.341 175.900 -0.141 0.000 1.164 368 Y CA 0.995 58.919 58.100 -0.293 0.000 1.114 368 Y CB -1.444 36.932 38.460 -0.140 0.000 0.961 368 Y HN -0.143 nan 8.280 nan 0.000 0.489 369 L N -1.002 120.296 121.223 0.125 0.000 2.012 369 L HA -0.298 4.041 4.340 -0.001 0.000 0.210 369 L C 2.797 179.760 176.870 0.156 0.000 1.073 369 L CA 1.493 56.446 54.840 0.189 0.000 0.748 369 L CB -1.107 41.045 42.059 0.155 0.000 0.891 369 L HN 0.508 nan 8.230 nan 0.000 0.431 370 C N 0.430 119.772 119.300 0.070 0.000 2.413 370 C HA -0.236 4.224 4.460 -0.001 0.000 0.277 370 C C 2.804 177.997 174.990 0.338 0.000 1.228 370 C CA 0.797 59.913 59.018 0.164 0.000 1.731 370 C CB -1.049 26.767 27.740 0.127 0.000 2.042 370 C HN 0.425 nan 8.230 nan 0.000 0.468 371 F N 1.297 121.224 119.950 -0.039 0.000 2.095 371 F HA -0.155 4.372 4.527 -0.001 0.000 0.298 371 F C 2.778 178.601 175.800 0.038 0.000 1.104 371 F CA 0.970 58.835 58.000 -0.224 0.000 1.232 371 F CB -0.832 37.670 39.000 -0.829 0.000 0.987 371 F HN 0.362 nan 8.300 nan 0.000 0.475 372 A N 0.640 123.628 122.820 0.280 0.000 1.873 372 A HA -0.247 4.073 4.320 -0.001 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 -0.999 121.971 122.820 0.251 0.000 1.917 373 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 373 A C 2.066 179.837 177.584 0.312 0.000 1.182 373 A CA 1.924 54.061 52.037 0.167 0.000 0.633 373 A CB -0.568 18.488 19.000 0.094 0.000 0.819 373 A HN 0.424 nan 8.150 nan 0.000 0.448 374 L N -0.553 120.886 121.223 0.359 0.000 2.017 374 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 374 L C 2.462 179.517 176.870 0.308 0.000 1.073 374 L CA 1.536 56.596 54.840 0.368 0.000 0.745 374 L CB -1.042 41.312 42.059 0.491 0.000 0.894 374 L HN 0.476 nan 8.230 nan 0.000 0.432 375 L N -1.060 120.427 121.223 0.441 0.000 2.017 375 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 375 L C 2.420 179.422 176.870 0.220 0.000 1.073 375 L CA 1.769 56.854 54.840 0.408 0.000 0.745 375 L CB -0.342 42.004 42.059 0.479 0.000 0.894 375 L HN 0.284 nan 8.230 nan 0.000 0.432 376 M N -0.304 119.430 119.600 0.223 0.000 2.213 376 M HA -0.122 4.358 4.480 -0.001 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 -1.471 31.160 32.600 0.051 0.000 1.385 376 M HN 0.370 nan 8.290 nan 0.000 0.417 377 A N 0.092 123.106 122.820 0.323 0.000 2.016 377 A HA 0.142 4.462 4.320 -0.001 0.000 0.217 377 A C 2.419 179.953 177.584 -0.085 0.000 1.162 377 A CA 1.532 53.655 52.037 0.142 0.000 0.662 377 A CB -1.115 17.942 19.000 0.095 0.000 0.812 377 A HN 0.496 nan 8.150 nan 0.000 0.450 378 G N -0.068 108.497 108.800 -0.392 0.000 2.394 378 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.215 378 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.215 378 G C 1.517 176.236 174.900 -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 0.517 121.729 121.223 -0.017 0.000 2.046 379 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 379 L C 2.536 179.491 176.870 0.143 0.000 1.077 379 L CA 1.497 56.441 54.840 0.174 0.000 0.747 379 L CB -0.401 41.842 42.059 0.307 0.000 0.896 379 L HN 0.266 nan 8.230 nan 0.000 0.432 380 D N 0.297 120.780 120.400 0.138 0.000 2.218 380 D HA -0.145 4.495 4.640 -0.001 0.000 0.204 380 D C 1.955 178.288 176.300 0.055 0.000 0.976 380 D CA 1.319 55.403 54.000 0.140 0.000 0.853 380 D CB 0.257 41.191 40.800 0.224 0.000 0.939 380 D HN 0.338 nan 8.370 nan 0.000 0.481 381 G N 0.644 109.447 108.800 0.004 0.000 2.448 381 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.218 381 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.218 381 G C 1.855 176.732 174.900 -0.037 0.000 1.135 381 G CA 0.064 45.142 45.100 -0.037 0.000 0.784 381 G HN 0.283 nan 8.290 nan 0.000 0.543 382 I N -0.001 120.579 120.570 0.016 0.000 2.235 382 I HA -0.052 4.118 4.170 -0.001 0.000 0.241 382 I C 2.772 178.813 176.117 -0.127 0.000 1.085 382 I CA 0.863 62.161 61.300 -0.003 0.000 1.378 382 I CB -0.108 37.974 38.000 0.137 0.000 1.076 382 I HN 0.054 nan 8.210 nan 0.000 0.415 383 K N 0.880 121.262 120.400 -0.031 0.000 2.001 383 K HA -0.190 4.130 4.320 -0.001 0.000 0.214 383 K C 1.281 177.821 176.600 -0.101 0.000 1.050 383 K CA 1.767 58.033 56.287 -0.034 0.000 0.934 383 K CB -0.397 32.124 32.500 0.036 0.000 0.718 383 K HN 0.429 nan 8.250 nan 0.000 0.443 384 N N 1.394 120.034 118.700 -0.099 0.000 2.421 384 N HA -0.009 4.730 4.740 -0.001 0.000 0.201 384 N C -0.832 174.536 175.510 -0.237 0.000 1.198 384 N CA -0.055 52.923 53.050 -0.120 0.000 0.838 384 N CB 0.283 38.738 38.487 -0.053 0.000 1.011 384 N HN 0.076 nan 8.380 nan 0.000 0.463 385 K N 1.201 121.302 120.400 -0.498 0.000 3.356 385 K HA -0.194 4.125 4.320 -0.001 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 -1.645 30.428 32.500 -0.711 0.000 1.460 385 K HN 0.487 nan 8.250 nan 0.000 0.458 386 I N 1.732 122.211 120.570 -0.152 0.000 2.421 386 I HA 0.008 4.177 4.170 -0.001 0.000 0.291 386 I C 1.320 177.572 176.117 0.224 0.000 1.089 386 I CA -0.131 61.196 61.300 0.045 0.000 1.354 386 I CB 0.127 38.101 38.000 -0.043 0.000 1.413 386 I HN 0.130 nan 8.210 nan 0.000 0.513 387 H N 9.590 128.745 119.070 0.142 0.000 2.767 387 H HA 0.156 4.712 4.556 -0.001 0.000 0.316 387 H C -1.433 173.893 175.328 -0.003 0.000 1.059 387 H CA -1.242 54.865 56.048 0.098 0.000 1.461 387 H CB 1.755 31.565 29.762 0.080 0.000 1.475 387 H HN 0.445 nan 8.280 nan 0.000 0.531 388 P HA 0.057 nan 4.420 nan 0.000 0.242 388 P C 0.722 178.039 177.300 0.029 0.000 1.197 388 P CA 0.805 63.754 63.100 -0.252 0.000 0.765 388 P CB 0.494 31.808 31.700 -0.644 0.000 0.936 389 G N 0.957 109.896 108.800 0.233 0.000 2.598 389 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.244 389 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.244 389 G C -0.721 174.343 174.900 0.273 0.000 1.302 389 G CA -0.529 44.743 45.100 0.287 0.000 0.903 389 G HN 0.233 nan 8.290 nan 0.000 0.575 390 E N 1.401 121.675 120.200 0.123 0.000 2.266 390 E HA 0.495 4.845 4.350 -0.001 0.000 0.277 390 E C -2.000 174.443 176.600 -0.263 0.000 1.018 390 E CA -1.554 54.834 56.400 -0.021 0.000 0.840 390 E CB 0.888 30.566 29.700 -0.037 0.000 1.082 390 E HN 0.277 nan 8.360 nan 0.000 0.395 391 P HA 0.077 nan 4.420 nan 0.000 0.269 391 P C -0.302 176.688 177.300 -0.517 0.000 1.209 391 P CA -0.009 62.419 63.100 -1.121 0.000 0.776 391 P CB 0.466 31.287 31.700 -1.466 0.000 0.876 392 M N 3.052 122.398 119.600 -0.423 0.000 2.108 392 M HA 0.109 4.589 4.480 -0.001 0.000 0.347 392 M C 0.206 176.412 176.300 -0.155 0.000 1.326 392 M CA 0.598 55.771 55.300 -0.212 0.000 1.126 392 M CB 0.020 32.529 32.600 -0.151 0.000 1.606 392 M HN 0.282 nan 8.290 nan 0.000 0.462 393 D N 1.567 121.904 120.400 -0.104 0.000 2.571 393 D HA 0.123 4.763 4.640 -0.001 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 1.392 42.180 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 -0.001 0.000 0.325 394 K C 0.259 176.826 176.600 -0.055 0.000 0.984 394 K CA -0.318 55.939 56.287 -0.050 0.000 1.266 394 K CB 0.260 32.732 32.500 -0.046 0.000 1.423 394 K HN -0.085 nan 8.250 nan 0.000 0.614 395 N N 0.175 118.845 118.700 -0.050 0.000 2.508 395 N HA 0.150 4.889 4.740 -0.001 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 -0.039 121.117 121.223 -0.113 0.000 1.877 396 L HA -0.069 4.270 4.340 -0.001 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 41.241 42.059 -0.211 0.000 0.909 396 L HN 0.593 nan 8.230 nan 0.000 0.434 397 Y N -1.139 119.162 120.300 0.001 0.000 2.222 397 Y HA 0.071 4.621 4.550 -0.001 0.000 0.290 397 Y C 0.927 176.834 175.900 0.012 0.000 1.123 397 Y CA 0.865 58.970 58.100 0.009 0.000 1.120 397 Y CB 0.249 38.712 38.460 0.004 0.000 1.060 397 Y HN 0.404 nan 8.280 nan 0.000 0.508 398 D N -0.107 120.397 120.400 0.173 0.000 2.749 398 D HA 0.143 4.783 4.640 -0.001 0.000 0.338 398 D C 0.438 176.773 176.300 0.058 0.000 1.236 398 D CA 0.082 54.141 54.000 0.098 0.000 0.845 398 D CB 0.302 41.153 40.800 0.085 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 -0.001 0.000 0.219 399 L C -1.119 175.761 176.870 0.017 0.000 1.057 399 L CA 0.368 55.222 54.840 0.023 0.000 0.854 399 L CB -0.956 41.109 42.059 0.010 0.000 1.078 399 L HN 0.035 nan 8.230 nan 0.000 0.480 400 P HA -0.113 nan 4.420 nan 0.000 0.213 400 P C -1.704 175.605 177.300 0.015 0.000 1.176 400 P CA 1.419 64.528 63.100 0.014 0.000 0.919 400 P CB -1.465 30.245 31.700 0.018 0.000 0.791 401 P HA -0.074 nan 4.420 nan 0.000 0.233 401 P C 0.634 177.941 177.300 0.013 0.000 1.576 401 P CA 0.719 63.830 63.100 0.018 0.000 0.962 401 P CB -1.154 30.559 31.700 0.022 0.000 1.859 402 E N 0.473 120.679 120.200 0.009 0.000 2.415 402 E HA -0.065 4.284 4.350 -0.001 0.000 0.197 402 E C 0.815 177.418 176.600 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 30.001 29.700 0.003 0.000 0.891 402 E HN 0.357 nan 8.360 nan 0.000 0.496 403 E N 0.446 120.649 120.200 0.004 0.000 3.085 403 E HA 0.296 4.646 4.350 -0.001 0.000 0.179 403 E C -0.714 175.889 176.600 0.005 0.000 0.951 403 E CA 0.319 56.721 56.400 0.003 0.000 1.326 403 E CB 0.630 30.330 29.700 0.000 0.000 1.043 403 E HN 0.231 nan 8.360 nan 0.000 0.457 404 A N 2.317 125.142 122.820 0.008 0.000 2.046 404 A HA -0.205 4.115 4.320 -0.001 0.000 0.265 404 A C -0.016 177.574 177.584 0.010 0.000 1.343 404 A CA 0.802 52.846 52.037 0.011 0.000 0.749 404 A CB -0.935 18.071 19.000 0.010 0.000 1.171 404 A HN 0.189 nan 8.150 nan 0.000 0.316 405 K N 1.062 121.469 120.400 0.011 0.000 2.419 405 K HA 0.129 4.449 4.320 -0.001 0.000 0.282 405 K C 0.601 177.208 176.600 0.012 0.000 1.056 405 K CA 0.507 56.799 56.287 0.008 0.000 1.035 405 K CB 0.406 32.910 32.500 0.006 0.000 0.921 405 K HN 0.782 nan 8.250 nan 0.000 0.472 406 E N 3.285 123.490 120.200 0.009 0.000 3.012 406 E HA 0.152 4.502 4.350 -0.001 0.000 0.228 406 E C 0.540 177.143 176.600 0.006 0.000 1.184 406 E CA -0.393 56.013 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 -0.001 0.000 0.292 407 I C -1.723 174.395 176.117 0.002 0.000 1.093 407 I CA -2.514 58.788 61.300 0.003 0.000 1.336 407 I CB 0.129 38.130 38.000 0.002 0.000 1.435 407 I HN -0.044 nan 8.210 nan 0.000 0.593 408 P HA 0.004 nan 4.420 nan 0.000 0.264 408 P C -1.221 176.072 177.300 -0.012 0.000 1.179 408 P CA 0.387 63.479 63.100 -0.013 0.000 0.763 408 P CB 0.688 32.374 31.700 -0.023 0.000 0.806 409 Q N 0.237 120.025 119.800 -0.020 0.000 2.456 409 Q HA 0.409 4.748 4.340 -0.001 0.000 0.284 409 Q C -0.379 175.590 176.000 -0.052 0.000 1.061 409 Q CA -1.272 54.519 55.803 -0.020 0.000 0.799 409 Q CB 2.507 31.253 28.738 0.012 0.000 1.445 409 Q HN 0.399 nan 8.270 nan 0.000 0.411 410 V N -0.508 119.357 119.914 -0.081 0.000 3.287 410 V HA 0.460 4.580 4.120 -0.001 0.000 0.306 410 V C 0.362 176.452 176.094 -0.007 0.000 1.103 410 V CA -0.487 61.736 62.300 -0.129 0.000 1.159 410 V CB 0.046 31.755 31.823 -0.190 0.000 1.036 410 V HN 0.866 nan 8.190 nan 0.000 0.487 411 A N 2.811 125.649 122.820 0.031 0.000 2.565 411 A HA 0.425 4.744 4.320 -0.001 0.000 0.237 411 A C 1.539 179.158 177.584 0.059 0.000 1.053 411 A CA 0.429 52.493 52.037 0.046 0.000 0.755 411 A CB -0.281 18.758 19.000 0.065 0.000 0.980 411 A HN 1.751 nan 8.150 nan 0.000 0.506 412 G N 1.074 109.853 108.800 -0.034 0.000 2.464 412 G HA2 0.248 4.208 3.960 -0.001 0.000 0.217 412 G HA3 0.248 4.208 3.960 -0.001 0.000 0.217 412 G C 0.806 175.594 174.900 -0.187 0.000 1.138 412 G CA 1.230 46.312 45.100 -0.030 0.000 0.793 412 G HN 1.375 nan 8.290 nan 0.000 0.539 413 S N -1.561 113.863 115.700 -0.460 0.000 2.851 413 S HA 0.548 5.017 4.470 -0.001 0.000 0.313 413 S C 0.533 174.425 174.600 -1.180 0.000 1.163 413 S CA -0.516 57.250 58.200 -0.723 0.000 0.850 413 S CB 1.322 64.344 63.200 -0.297 0.000 1.245 413 S HN 0.029 nan 8.310 nan 0.000 0.558 414 L N 1.001 121.789 121.223 -0.725 0.000 2.168 414 L HA 0.360 4.700 4.340 -0.001 0.000 0.203 414 L C 2.488 179.289 176.870 -0.116 0.000 1.078 414 L CA 1.798 56.456 54.840 -0.303 0.000 0.780 414 L CB -0.951 41.142 42.059 0.056 0.000 0.939 414 L HN 0.988 nan 8.230 nan 0.000 0.451 415 E N -0.293 119.844 120.200 -0.104 0.000 2.097 415 E HA -0.334 4.015 4.350 -0.001 0.000 0.196 415 E C 1.986 178.561 176.600 -0.043 0.000 1.000 415 E CA 1.770 58.143 56.400 -0.045 0.000 0.804 415 E CB -0.076 29.598 29.700 -0.044 0.000 0.740 415 E HN 0.672 nan 8.360 nan 0.000 0.454 416 E N -0.012 120.134 120.200 -0.090 0.000 2.005 416 E HA -0.235 4.114 4.350 -0.001 0.000 0.198 416 E C 2.024 178.610 176.600 -0.023 0.000 1.010 416 E CA 1.346 57.707 56.400 -0.064 0.000 0.825 416 E CB -0.322 29.317 29.700 -0.102 0.000 0.769 416 E HN 0.315 nan 8.360 nan 0.000 0.456 417 A N 0.991 123.795 122.820 -0.027 0.000 1.971 417 A HA -0.234 4.086 4.320 -0.001 0.000 0.222 417 A C 2.249 179.890 177.584 0.094 0.000 1.182 417 A CA 1.727 53.808 52.037 0.074 0.000 0.649 417 A CB -0.815 18.302 19.000 0.194 0.000 0.818 417 A HN 0.377 nan 8.150 nan 0.000 0.458 418 L N -0.379 120.894 121.223 0.083 0.000 1.993 418 L HA -0.191 4.149 4.340 -0.001 0.000 0.206 418 L C 2.717 179.628 176.870 0.069 0.000 1.074 418 L CA 1.594 56.495 54.840 0.102 0.000 0.746 418 L CB -0.763 41.354 42.059 0.097 0.000 0.896 418 L HN 0.676 nan 8.230 nan 0.000 0.435 419 N N 0.823 119.550 118.700 0.044 0.000 2.132 419 N HA -0.250 4.489 4.740 -0.001 0.000 0.191 419 N C 1.723 177.254 175.510 0.036 0.000 1.015 419 N CA 1.739 54.809 53.050 0.033 0.000 0.864 419 N CB 0.108 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 1.559 124.403 122.820 0.041 0.000 1.877 420 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 420 A C 2.308 179.930 177.584 0.064 0.000 1.186 420 A CA 1.279 53.346 52.037 0.050 0.000 0.620 420 A CB -0.893 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 0.144 121.403 121.223 0.061 0.000 2.191 421 L HA -0.161 4.179 4.340 -0.001 0.000 0.212 421 L C 1.880 178.756 176.870 0.010 0.000 1.103 421 L CA 2.684 57.543 54.840 0.032 0.000 0.769 421 L CB -0.537 41.525 42.059 0.005 0.000 0.908 421 L HN 0.469 nan 8.230 nan 0.000 0.438 422 D N -0.332 120.085 120.400 0.029 0.000 2.088 422 D HA -0.220 4.419 4.640 -0.001 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 0.428 nan 8.370 nan 0.000 0.447 423 L N 0.014 121.256 121.223 0.032 0.000 1.937 423 L HA -0.132 4.207 4.340 -0.001 0.000 0.213 423 L C 1.860 178.762 176.870 0.053 0.000 1.077 423 L CA 1.402 56.265 54.840 0.037 0.000 0.758 423 L CB -0.902 41.180 42.059 0.039 0.000 0.888 423 L HN 0.064 nan 8.230 nan 0.000 0.433 424 D N 0.527 120.978 120.400 0.085 0.000 2.489 424 D HA -0.109 4.531 4.640 -0.001 0.000 0.264 424 D C 1.790 178.189 176.300 0.165 0.000 1.294 424 D CA 0.122 54.212 54.000 0.151 0.000 0.938 424 D CB 0.006 40.922 40.800 0.194 0.000 0.985 424 D HN 0.287 nan 8.370 nan 0.000 0.492 425 R N -0.583 119.937 120.500 0.034 0.000 2.280 425 R HA -0.011 4.328 4.340 -0.001 0.000 0.207 425 R C 1.237 177.448 176.300 -0.148 0.000 1.043 425 R CA 0.340 56.376 56.100 -0.107 0.000 1.006 425 R CB -0.049 30.194 30.300 -0.096 0.000 0.885 425 R HN -0.016 nan 8.270 nan 0.000 0.467 426 E N 1.749 121.946 120.200 -0.005 0.000 2.058 426 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 426 E C 1.755 178.331 176.600 -0.039 0.000 0.997 426 E CA 1.739 58.139 56.400 0.000 0.000 0.801 426 E CB -0.448 29.289 29.700 0.061 0.000 0.746 426 E HN 0.675 nan 8.360 nan 0.000 0.450 427 F N -0.417 119.408 119.950 -0.208 0.000 2.408 427 F HA -0.082 4.444 4.527 -0.001 0.000 0.300 427 F C 1.729 177.390 175.800 -0.232 0.000 1.090 427 F CA 0.386 58.238 58.000 -0.245 0.000 1.427 427 F CB -0.140 38.575 39.000 -0.474 0.000 1.070 427 F HN -0.073 nan 8.300 nan 0.000 0.549 428 L N 1.122 121.731 121.223 -1.023 0.000 2.209 428 L HA 0.059 4.398 4.340 -0.001 0.000 0.207 428 L C 2.145 178.853 176.870 -0.270 0.000 1.094 428 L CA 1.185 55.533 54.840 -0.821 0.000 0.790 428 L CB -1.165 40.204 42.059 -1.151 0.000 0.932 428 L HN 0.156 nan 8.230 nan 0.000 0.447 429 K N 0.005 120.278 120.400 -0.211 0.000 2.365 429 K HA 0.096 4.416 4.320 -0.001 0.000 0.199 429 K C 1.006 177.561 176.600 -0.075 0.000 1.045 429 K CA 0.342 56.582 56.287 -0.079 0.000 0.962 429 K CB -0.142 32.324 32.500 -0.057 0.000 0.759 429 K HN 0.241 nan 8.250 nan 0.000 0.469 430 A N 0.911 123.660 122.820 -0.119 0.000 2.555 430 A HA 0.279 4.598 4.320 -0.001 0.000 0.233 430 A C 1.372 178.862 177.584 -0.158 0.000 1.060 430 A CA 0.719 52.706 52.037 -0.084 0.000 0.759 430 A CB -0.597 18.334 19.000 -0.115 0.000 0.995 430 A HN 0.535 nan 8.150 nan 0.000 0.506 431 G N 0.622 109.509 108.800 0.144 0.000 2.200 431 G HA2 0.097 4.056 3.960 -0.001 0.000 0.267 431 G HA3 0.097 4.056 3.960 -0.001 0.000 0.267 431 G C 1.712 176.665 174.900 0.088 0.000 0.993 431 G CA 1.231 46.507 45.100 0.293 0.000 0.701 431 G HN 2.852 nan 8.290 nan 0.000 0.524 432 G N -2.375 106.433 108.800 0.015 0.000 2.225 432 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.267 432 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.267 432 G C 1.271 176.131 174.900 -0.066 0.000 1.024 432 G CA 1.068 46.158 45.100 -0.017 0.000 0.784 432 G HN 1.419 nan 8.290 nan 0.000 0.507 433 V N -1.111 118.743 119.914 -0.100 0.000 2.229 433 V HA 0.180 4.300 4.120 -0.001 0.000 0.243 433 V C 1.424 177.347 176.094 -0.284 0.000 1.042 433 V CA 1.695 63.889 62.300 -0.176 0.000 1.000 433 V CB -0.346 31.383 31.823 -0.157 0.000 0.637 433 V HN 0.320 nan 8.190 nan 0.000 0.446 434 F N 0.190 120.027 119.950 -0.189 0.000 2.421 434 F HA 0.502 5.028 4.527 -0.001 0.000 0.337 434 F C 0.581 176.292 175.800 -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 -1.259 113.312 114.554 0.028 0.000 2.952 435 T HA 0.260 4.610 4.350 -0.001 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 1.173 121.577 120.400 0.007 0.000 2.087 436 D HA -0.120 4.520 4.640 -0.001 0.000 0.192 436 D C 1.843 178.158 176.300 0.025 0.000 0.993 436 D CA 1.836 55.844 54.000 0.013 0.000 0.828 436 D CB -0.046 40.759 40.800 0.008 0.000 0.968 436 D HN 0.838 nan 8.370 nan 0.000 0.448 437 E N 1.516 121.726 120.200 0.017 0.000 2.204 437 E HA -0.042 4.308 4.350 -0.001 0.000 0.194 437 E C 1.895 178.517 176.600 0.036 0.000 0.989 437 E CA 0.923 57.340 56.400 0.028 0.000 0.824 437 E CB -0.589 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 1.302 124.127 122.820 0.009 0.000 1.877 438 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 438 A C 2.308 179.967 177.584 0.124 0.000 1.186 438 A CA 1.452 53.497 52.037 0.013 0.000 0.620 438 A CB -0.678 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 -0.379 120.264 120.570 0.122 0.000 2.353 439 I HA -0.170 4.000 4.170 -0.001 0.000 0.248 439 I C 1.592 177.786 176.117 0.127 0.000 1.119 439 I CA 1.206 62.573 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 1.156 121.613 120.400 0.096 0.000 2.224 440 D HA -0.084 4.556 4.640 -0.001 0.000 0.205 440 D C 2.220 178.589 176.300 0.115 0.000 0.965 440 D CA 1.284 55.338 54.000 0.091 0.000 0.852 440 D CB 0.111 40.947 40.800 0.061 0.000 0.947 440 D HN 0.327 nan 8.370 nan 0.000 0.494 441 A N 0.441 123.341 122.820 0.134 0.000 1.873 441 A HA -0.196 4.124 4.320 -0.001 0.000 0.215 441 A C 2.156 179.844 177.584 0.173 0.000 1.186 441 A CA 0.966 53.089 52.037 0.144 0.000 0.616 441 A CB -1.030 18.066 19.000 0.159 0.000 0.823 441 A HN 0.253 nan 8.150 nan 0.000 0.442 442 Y N 0.647 121.004 120.300 0.096 0.000 2.081 442 Y HA -0.256 4.294 4.550 -0.001 0.000 0.280 442 Y C 2.072 178.019 175.900 0.078 0.000 1.163 442 Y CA 2.078 60.238 58.100 0.100 0.000 1.135 442 Y CB -0.342 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 0.049 120.800 120.570 0.302 0.000 2.194 443 I HA -0.407 3.763 4.170 -0.001 0.000 0.246 443 I C 2.667 178.829 176.117 0.076 0.000 1.093 443 I CA 1.327 62.740 61.300 0.188 0.000 1.355 443 I CB -0.799 37.292 38.000 0.152 0.000 1.046 443 I HN 0.376 nan 8.210 nan 0.000 0.413 444 A N 0.868 123.728 122.820 0.067 0.000 1.883 444 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 444 A C 2.314 179.901 177.584 0.005 0.000 1.186 444 A CA 1.499 53.559 52.037 0.038 0.000 0.624 444 A CB -0.850 18.180 19.000 0.050 0.000 0.822 444 A HN 0.375 nan 8.150 nan 0.000 0.444 445 L N -1.073 120.133 121.223 -0.028 0.000 1.994 445 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 445 L C 2.880 179.697 176.870 -0.088 0.000 1.071 445 L CA 1.335 56.133 54.840 -0.069 0.000 0.745 445 L CB -0.497 41.483 42.059 -0.132 0.000 0.892 445 L HN 0.285 nan 8.230 nan 0.000 0.431 446 R N -0.181 120.235 120.500 -0.141 0.000 2.120 446 R HA -0.075 4.264 4.340 -0.001 0.000 0.234 446 R C 2.234 178.522 176.300 -0.019 0.000 1.123 446 R CA 0.817 56.859 56.100 -0.098 0.000 0.975 446 R CB -0.667 29.560 30.300 -0.121 0.000 0.866 446 R HN 0.322 nan 8.270 nan 0.000 0.446 447 R N 1.330 121.828 120.500 -0.004 0.000 2.096 447 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 447 R C 2.053 178.358 176.300 0.008 0.000 1.127 447 R CA 1.591 57.698 56.100 0.013 0.000 0.968 447 R CB -0.160 30.152 30.300 0.021 0.000 0.861 447 R HN 0.607 nan 8.270 nan 0.000 0.440 448 E N 0.130 120.330 120.200 0.000 0.000 2.158 448 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 448 E C 1.390 177.992 176.600 0.002 0.000 0.982 448 E CA 0.710 57.112 56.400 0.002 0.000 0.823 448 E CB -0.123 29.578 29.700 0.001 0.000 0.766 448 E HN 0.367 nan 8.360 nan 0.000 0.468 449 E N 1.210 121.407 120.200 -0.004 0.000 2.047 449 E HA -0.210 4.140 4.350 -0.001 0.000 0.191 449 E C 1.740 178.349 176.600 0.015 0.000 0.987 449 E CA 1.440 57.840 56.400 0.000 0.000 0.799 449 E CB -0.122 29.574 29.700 -0.007 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 0.021 0.000 2.149 450 D HA -0.198 4.441 4.640 -0.001 0.000 0.198 450 D C 1.508 177.822 176.300 0.024 0.000 0.990 450 D CA 1.344 55.362 54.000 0.030 0.000 0.839 450 D CB 0.043 40.861 40.800 0.030 0.000 0.948 450 D HN 0.005 nan 8.370 nan 0.000 0.460 451 D N -0.231 120.180 120.400 0.018 0.000 2.104 451 D HA -0.147 4.492 4.640 -0.001 0.000 0.194 451 D C 2.240 178.552 176.300 0.020 0.000 0.994 451 D CA 0.740 54.750 54.000 0.017 0.000 0.830 451 D CB -0.152 40.656 40.800 0.014 0.000 0.959 451 D HN 0.311 nan 8.370 nan 0.000 0.452 452 R N 0.375 120.887 120.500 0.019 0.000 2.080 452 R HA -0.102 4.237 4.340 -0.001 0.000 0.236 452 R C 2.445 178.762 176.300 0.028 0.000 1.137 452 R CA 0.966 57.078 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 0.988 120.921 119.914 0.031 0.000 2.427 453 V HA -0.204 3.915 4.120 -0.001 0.000 0.248 453 V C 2.374 178.502 176.094 0.056 0.000 1.051 453 V CA 1.604 63.932 62.300 0.047 0.000 1.048 453 V CB -0.543 31.313 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 0.016 4.355 4.340 -0.001 0.000 0.227 454 R C 2.107 178.426 176.300 0.033 0.000 1.103 454 R CA 1.275 57.395 56.100 0.034 0.000 0.983 454 R CB -0.164 30.149 30.300 0.020 0.000 0.874 454 R HN 0.473 nan 8.270 nan 0.000 0.451 455 M N -1.018 118.602 119.600 0.033 0.000 2.516 455 M HA 0.045 4.525 4.480 -0.001 0.000 0.259 455 M C 0.281 176.608 176.300 0.044 0.000 1.146 455 M CA 0.525 55.844 55.300 0.031 0.000 1.122 455 M CB 0.766 33.380 32.600 0.025 0.000 1.341 455 M HN -0.186 nan 8.290 nan 0.000 0.478 456 T N 2.836 117.423 114.554 0.055 0.000 2.794 456 T HA 0.274 4.624 4.350 -0.001 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 0.678 69.579 68.868 0.056 0.000 0.905 456 T HN -0.021 nan 8.240 nan 0.000 0.516 457 P HA 0.066 nan 4.420 nan 0.000 0.265 457 P C -0.619 176.834 177.300 0.256 0.000 1.187 457 P CA 0.008 63.222 63.100 0.190 0.000 0.766 457 P CB 0.299 32.163 31.700 0.272 0.000 0.820 458 H N 3.755 122.923 119.070 0.163 0.000 2.473 458 H HA 0.231 4.787 4.556 -0.001 0.000 0.327 458 H C -1.564 173.931 175.328 0.279 0.000 1.105 458 H CA -1.960 54.185 56.048 0.162 0.000 1.280 458 H CB 1.174 30.991 29.762 0.091 0.000 1.450 458 H HN 0.295 nan 8.280 nan 0.000 0.492 459 P HA -0.261 nan 4.420 nan 0.000 0.216 459 P C 1.415 178.987 177.300 0.452 0.000 1.157 459 P CA 1.304 64.574 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 0.097 120.332 119.914 0.534 0.000 2.568 460 V HA -0.257 3.863 4.120 -0.001 0.000 0.253 460 V C 2.140 178.307 176.094 0.120 0.000 1.072 460 V CA 1.753 64.202 62.300 0.249 0.000 1.084 460 V CB -1.252 30.623 31.823 0.085 0.000 0.676 460 V HN 0.269 nan 8.190 nan 0.000 0.469 461 E N -0.505 119.810 120.200 0.192 0.000 2.204 461 E HA -0.192 4.158 4.350 -0.001 0.000 0.195 461 E C 2.047 178.628 176.600 -0.031 0.000 0.990 461 E CA 1.293 57.745 56.400 0.086 0.000 0.821 461 E CB -0.199 29.532 29.700 0.050 0.000 0.750 461 E HN 0.659 nan 8.360 nan 0.000 0.477 462 F N 1.201 121.238 119.950 0.145 0.000 2.234 462 F HA -0.063 4.463 4.527 -0.001 0.000 0.296 462 F C 2.458 178.307 175.800 0.082 0.000 1.089 462 F CA 0.943 59.035 58.000 0.153 0.000 1.343 462 F CB -0.220 38.832 39.000 0.087 0.000 1.040 462 F HN -0.020 nan 8.300 nan 0.000 0.498 463 E N 0.372 120.683 120.200 0.186 0.000 2.058 463 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 463 E C 2.028 178.598 176.600 -0.050 0.000 0.997 463 E CA 1.292 57.723 56.400 0.051 0.000 0.801 463 E CB -0.102 29.605 29.700 0.011 0.000 0.746 463 E HN 0.188 nan 8.360 nan 0.000 0.450 464 L N -0.513 120.583 121.223 -0.212 0.000 2.179 464 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 464 L C 1.286 177.842 176.870 -0.523 0.000 1.096 464 L CA 1.514 56.038 54.840 -0.525 0.000 0.779 464 L CB -0.293 41.126 42.059 -1.067 0.000 0.922 464 L HN 0.288 nan 8.230 nan 0.000 0.443 465 Y N -4.617 115.687 120.300 0.007 0.000 2.432 465 Y HA 0.084 4.634 4.550 -0.001 0.000 0.252 465 Y C 1.904 177.811 175.900 0.011 0.000 1.097 465 Y CA -1.040 57.046 58.100 -0.023 0.000 1.250 465 Y CB -0.700 37.702 38.460 -0.096 0.000 1.245 465 Y HN 0.005 nan 8.280 nan 0.000 0.522 466 Y N 1.252 121.611 120.300 0.100 0.000 2.151 466 Y HA -0.270 4.279 4.550 -0.001 0.000 0.284 466 Y C 1.850 177.802 175.900 0.085 0.000 1.166 466 Y CA 2.136 60.304 58.100 0.113 0.000 1.163 466 Y CB -0.117 38.457 38.460 0.189 0.000 0.974 466 Y HN -0.064 nan 8.280 nan 0.000 0.511 467 S N -0.339 115.462 115.700 0.168 0.000 2.743 467 S HA 0.119 4.588 4.470 -0.001 0.000 0.230 467 S C 0.531 175.143 174.600 0.020 0.000 0.950 467 S CA -0.114 58.133 58.200 0.078 0.000 0.976 467 S CB -0.494 62.791 63.200 0.140 0.000 0.779 467 S HN 0.153 nan 8.310 nan 0.000 0.487 468 V N 0.000 119.919 119.914 0.009 0.000 2.409 468 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 468 V CA 0.000 62.309 62.300 0.015 0.000 1.235 468 V CB 0.000 31.846 31.823 0.037 0.000 1.184 468 V HN 0.000 nan 8.190 nan 0.000 0.556