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 2vqb_1_D DATA FIRST_RESID 8 DATA SEQUENCE TRIAILGAGP SGMAQLRAFQ SAQEKGAEIP ELVCFEKQAD WGGQWNYTWR DATA SEQUENCE TGLDENGEPV HSSMYRYLWS NGPKECLEFA DYTFDEHFGK PIASYPPREV DATA SEQUENCE LWDYIKGRVE KAGVRKYIRF NTAVRHVEFN EDSQTFTVTV QDHTTDTIYS DATA SEQUENCE AAFDYVVCCT GHFSTPYVPE FEGFEKFGGR ILHAHDFRDA LEFKDKTVLL DATA SEQUENCE VGSSYSAEDI GSQCYKYGAK KLISCYRTAP MGYKWPENWD ERPNLVRVDT DATA SEQUENCE ENAYFADGSS EKVDAIILCT GYIHHFPFLN DDLRLVTNNR LWPLNLYKGV DATA SEQUENCE VWEDNPKFFY IGMQDQWYSF NMFDAQAWYA RDVIMGRLPL PSKEEMKADS DATA SEQUENCE MAWREKELTL VTAEEMYTYQ GDYIQNLIDM TDYPSFDIPA TNKTFLEWKH DATA SEQUENCE HKKENIMTFR DHSYRSLMTG TMAPKHHTPW IDALDDSLEA YLS 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.733 174.700 0.054 0.000 1.109 8 T CA 0.000 62.133 62.100 0.054 0.000 1.349 8 T CB 0.000 68.924 68.868 0.094 0.000 0.612 9 R N 4.211 124.775 120.500 0.107 0.000 2.628 9 R HA 0.765 5.105 4.340 -0.000 0.000 0.288 9 R C -1.016 175.465 176.300 0.303 0.000 0.980 9 R CA -0.896 55.287 56.100 0.140 0.000 0.891 9 R CB 1.022 31.365 30.300 0.071 0.000 1.188 9 R HN 0.540 nan 8.270 nan 0.000 0.450 10 I N 2.636 123.320 120.570 0.189 0.000 2.433 10 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 10 I C -0.137 175.863 176.117 -0.195 0.000 1.001 10 I CA -0.897 60.431 61.300 0.046 0.000 1.119 10 I CB 1.616 39.479 38.000 -0.228 0.000 1.289 10 I HN 0.686 nan 8.210 nan 0.000 0.438 11 A N 7.481 129.987 122.820 -0.523 0.000 2.292 11 A HA 0.825 5.145 4.320 -0.000 0.000 0.319 11 A C -0.477 176.812 177.584 -0.491 0.000 1.206 11 A CA -0.434 51.074 52.037 -0.882 0.000 0.835 11 A CB 0.648 18.825 19.000 -1.371 0.000 1.164 11 A HN 0.647 nan 8.150 nan 0.000 0.505 12 I N 3.202 123.530 120.570 -0.403 0.000 2.382 12 I HA 0.253 4.423 4.170 -0.000 0.000 0.286 12 I C -0.781 175.202 176.117 -0.223 0.000 1.002 12 I CA -0.257 60.868 61.300 -0.291 0.000 1.135 12 I CB 1.627 39.482 38.000 -0.242 0.000 1.288 12 I HN 0.503 nan 8.210 nan 0.000 0.448 13 L N 6.829 127.925 121.223 -0.212 0.000 2.259 13 L HA 0.765 5.105 4.340 -0.000 0.000 0.288 13 L C 0.468 177.261 176.870 -0.128 0.000 1.051 13 L CA -0.511 54.225 54.840 -0.173 0.000 0.824 13 L CB 0.546 42.444 42.059 -0.269 0.000 1.206 13 L HN 0.872 nan 8.230 nan 0.000 0.429 14 G N 2.460 111.198 108.800 -0.104 0.000 2.906 14 G HA2 0.148 4.108 3.960 -0.000 0.000 0.686 14 G HA3 0.148 4.108 3.960 -0.000 0.000 0.686 14 G C -0.366 174.504 174.900 -0.049 0.000 1.170 14 G CA -0.349 44.703 45.100 -0.079 0.000 0.775 14 G HN 0.828 nan 8.290 nan 0.000 0.630 15 A N 1.412 124.236 122.820 0.007 0.000 2.827 15 A HA 0.787 5.107 4.320 -0.000 0.000 0.300 15 A C 1.339 179.028 177.584 0.174 0.000 1.237 15 A CA 1.109 53.211 52.037 0.107 0.000 0.964 15 A CB -0.211 18.901 19.000 0.187 0.000 1.143 15 A HN 2.151 nan 8.150 nan 0.000 0.554 16 G N 0.012 108.871 108.800 0.098 0.000 2.553 16 G HA2 0.402 4.362 3.960 -0.000 0.000 0.278 16 G HA3 0.402 4.362 3.960 -0.000 0.000 0.278 16 G C -1.215 173.729 174.900 0.075 0.000 1.349 16 G CA -1.005 44.178 45.100 0.138 0.000 1.037 16 G HN 0.109 nan 8.290 nan 0.000 0.508 17 P HA -0.133 nan 4.420 nan 0.000 0.216 17 P C 2.168 179.499 177.300 0.051 0.000 1.154 17 P CA 1.974 65.095 63.100 0.035 0.000 0.865 17 P CB 0.119 31.934 31.700 0.191 0.000 0.789 18 S N -0.925 114.744 115.700 -0.052 0.000 2.371 18 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 18 S C 2.207 176.784 174.600 -0.039 0.000 1.029 18 S CA 1.391 59.541 58.200 -0.084 0.000 0.978 18 S CB -1.447 61.604 63.200 -0.248 0.000 0.833 18 S HN 0.266 nan 8.310 nan 0.000 0.466 19 G N 1.844 110.618 108.800 -0.043 0.000 2.459 19 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 19 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 19 G C 1.405 176.279 174.900 -0.042 0.000 1.183 19 G CA 1.132 46.205 45.100 -0.045 0.000 0.776 19 G HN 0.379 nan 8.290 nan 0.000 0.552 20 M N 0.943 120.516 119.600 -0.045 0.000 2.088 20 M HA -0.119 4.361 4.480 -0.000 0.000 0.256 20 M C 3.025 179.247 176.300 -0.131 0.000 1.071 20 M CA 1.818 57.045 55.300 -0.122 0.000 1.097 20 M CB -0.331 32.115 32.600 -0.258 0.000 1.315 20 M HN 0.312 nan 8.290 nan 0.000 0.406 21 A N -0.646 122.132 122.820 -0.070 0.000 1.908 21 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 21 A C 2.002 179.564 177.584 -0.037 0.000 1.181 21 A CA 2.100 54.142 52.037 0.008 0.000 0.627 21 A CB -0.779 18.314 19.000 0.154 0.000 0.818 21 A HN 0.497 nan 8.150 nan 0.000 0.445 22 Q N -0.196 119.564 119.800 -0.068 0.000 2.079 22 Q HA -0.045 4.295 4.340 -0.000 0.000 0.200 22 Q C 1.903 177.831 176.000 -0.120 0.000 0.974 22 Q CA 1.606 57.331 55.803 -0.130 0.000 0.840 22 Q CB -0.476 28.204 28.738 -0.097 0.000 0.898 22 Q HN 0.667 nan 8.270 nan 0.000 0.430 23 L N -0.087 121.086 121.223 -0.084 0.000 2.012 23 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 23 L C 2.551 179.349 176.870 -0.120 0.000 1.073 23 L CA 1.591 56.383 54.840 -0.079 0.000 0.748 23 L CB -0.485 41.556 42.059 -0.030 0.000 0.891 23 L HN 0.190 nan 8.230 nan 0.000 0.431 24 R N 0.721 121.125 120.500 -0.159 0.000 2.091 24 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 24 R C 2.168 178.230 176.300 -0.397 0.000 1.136 24 R CA 1.846 57.830 56.100 -0.194 0.000 0.959 24 R CB -0.834 29.373 30.300 -0.155 0.000 0.856 24 R HN 0.331 nan 8.270 nan 0.000 0.437 25 A N -0.280 122.116 122.820 -0.705 0.000 1.865 25 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 25 A C 2.183 179.201 177.584 -0.943 0.000 1.191 25 A CA 1.744 52.903 52.037 -1.463 0.000 0.623 25 A CB -0.947 17.180 19.000 -1.455 0.000 0.826 25 A HN 0.392 nan 8.150 nan 0.000 0.444 26 F N -0.110 119.512 119.950 -0.546 0.000 2.134 26 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 26 F C 2.699 178.309 175.800 -0.316 0.000 1.097 26 F CA 1.772 59.524 58.000 -0.413 0.000 1.264 26 F CB -0.404 38.360 39.000 -0.394 0.000 1.001 26 F HN 0.291 nan 8.300 nan 0.000 0.479 27 Q N 0.282 120.028 119.800 -0.090 0.000 2.124 27 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 27 Q C 2.231 178.186 176.000 -0.075 0.000 0.977 27 Q CA 1.885 57.658 55.803 -0.050 0.000 0.850 27 Q CB -0.338 28.389 28.738 -0.018 0.000 0.901 27 Q HN 0.325 nan 8.270 nan 0.000 0.429 28 S N 0.370 115.981 115.700 -0.148 0.000 2.399 28 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 28 S C 1.882 176.432 174.600 -0.084 0.000 1.022 28 S CA 0.993 59.143 58.200 -0.085 0.000 0.983 28 S CB -0.203 62.977 63.200 -0.032 0.000 0.803 28 S HN 0.558 nan 8.310 nan 0.000 0.480 29 A N 0.908 123.631 122.820 -0.161 0.000 1.929 29 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 29 A C 2.057 179.613 177.584 -0.047 0.000 1.176 29 A CA 1.281 53.249 52.037 -0.115 0.000 0.628 29 A CB -0.532 18.363 19.000 -0.175 0.000 0.816 29 A HN 0.532 nan 8.150 nan 0.000 0.444 30 Q N -0.625 119.154 119.800 -0.034 0.000 2.119 30 Q HA -0.229 4.111 4.340 -0.000 0.000 0.201 30 Q C 1.988 177.986 176.000 -0.003 0.000 0.972 30 Q CA 1.778 57.576 55.803 -0.009 0.000 0.847 30 Q CB -0.108 28.633 28.738 0.004 0.000 0.903 30 Q HN 0.638 nan 8.270 nan 0.000 0.433 31 E N 0.964 121.161 120.200 -0.005 0.000 2.118 31 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 31 E C 1.139 177.743 176.600 0.007 0.000 0.992 31 E CA 1.446 57.848 56.400 0.004 0.000 0.804 31 E CB 0.080 29.783 29.700 0.006 0.000 0.741 31 E HN 0.216 nan 8.360 nan 0.000 0.458 32 K N -1.285 119.118 120.400 0.005 0.000 2.487 32 K HA 0.140 4.460 4.320 -0.000 0.000 0.192 32 K C 0.713 177.317 176.600 0.006 0.000 1.027 32 K CA 0.501 56.794 56.287 0.010 0.000 1.054 32 K CB 0.293 32.803 32.500 0.016 0.000 0.824 32 K HN 0.309 nan 8.250 nan 0.000 0.510 33 G N 0.662 109.464 108.800 0.003 0.000 2.144 33 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 33 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 33 G C 0.124 175.025 174.900 0.001 0.000 0.988 33 G CA -0.059 45.043 45.100 0.003 0.000 0.659 33 G HN 0.429 nan 8.290 nan 0.000 0.522 34 A N -0.236 122.582 122.820 -0.003 0.000 2.304 34 A HA 0.696 5.016 4.320 -0.000 0.000 0.271 34 A C 0.404 177.987 177.584 -0.002 0.000 1.091 34 A CA -0.002 52.033 52.037 -0.004 0.000 0.812 34 A CB 0.564 19.558 19.000 -0.011 0.000 1.056 34 A HN 0.410 nan 8.150 nan 0.000 0.489 35 E N 0.732 120.932 120.200 -0.001 0.000 2.194 35 E HA 0.415 4.765 4.350 -0.000 0.000 0.284 35 E C -0.464 176.133 176.600 -0.005 0.000 1.035 35 E CA -0.204 56.194 56.400 -0.003 0.000 0.836 35 E CB 0.418 30.118 29.700 -0.001 0.000 1.070 35 E HN 0.552 nan 8.360 nan 0.000 0.401 36 I N 1.451 122.011 120.570 -0.017 0.000 2.793 36 I HA 0.610 4.780 4.170 -0.000 0.000 0.313 36 I C -2.275 173.777 176.117 -0.108 0.000 0.998 36 I CA -2.488 58.789 61.300 -0.039 0.000 1.140 36 I CB 0.781 38.758 38.000 -0.037 0.000 1.327 36 I HN 0.291 nan 8.210 nan 0.000 0.491 37 P HA 0.199 nan 4.420 nan 0.000 0.277 37 P C -0.984 176.155 177.300 -0.267 0.000 1.276 37 P CA -0.431 62.547 63.100 -0.204 0.000 0.788 37 P CB 0.375 31.928 31.700 -0.245 0.000 1.114 38 E N 0.018 120.116 120.200 -0.170 0.000 2.343 38 E HA 0.340 4.690 4.350 -0.000 0.000 0.269 38 E C -0.473 175.992 176.600 -0.225 0.000 1.047 38 E CA -0.252 56.064 56.400 -0.139 0.000 0.874 38 E CB 0.539 30.215 29.700 -0.040 0.000 1.033 38 E HN 0.308 nan 8.360 nan 0.000 0.409 39 L N 1.353 122.425 121.223 -0.252 0.000 2.386 39 L HA 0.537 4.877 4.340 -0.000 0.000 0.271 39 L C -0.759 176.023 176.870 -0.146 0.000 0.993 39 L CA -1.044 53.576 54.840 -0.366 0.000 0.819 39 L CB 1.996 43.566 42.059 -0.816 0.000 1.294 39 L HN 0.161 nan 8.230 nan 0.000 0.414 40 V N 1.372 121.172 119.914 -0.190 0.000 2.623 40 V HA 0.328 4.448 4.120 -0.000 0.000 0.304 40 V C -0.770 174.989 176.094 -0.558 0.000 1.054 40 V CA -0.622 61.495 62.300 -0.305 0.000 0.882 40 V CB 2.131 33.822 31.823 -0.220 0.000 1.002 40 V HN 0.927 nan 8.190 nan 0.000 0.424 41 C N 6.360 125.341 119.300 -0.532 0.000 2.351 41 C HA 0.807 5.267 4.460 -0.000 0.000 0.326 41 C C -0.646 173.978 174.990 -0.610 0.000 1.272 41 C CA -0.553 58.174 59.018 -0.486 0.000 1.650 41 C CB -0.233 27.337 27.740 -0.283 0.000 2.257 41 C HN 0.681 nan 8.230 nan 0.000 0.505 42 F N 3.988 123.790 119.950 -0.247 0.000 2.436 42 F HA 0.596 5.123 4.527 0.000 0.000 0.340 42 F C 0.230 175.890 175.800 -0.234 0.000 1.113 42 F CA -0.179 57.681 58.000 -0.234 0.000 1.022 42 F CB 1.436 40.296 39.000 -0.234 0.000 1.128 42 F HN 0.611 nan 8.300 nan 0.000 0.466 43 E N 2.313 122.489 120.200 -0.039 0.000 2.263 43 E HA 0.279 4.629 4.350 -0.000 0.000 0.268 43 E C 0.003 176.646 176.600 0.071 0.000 0.884 43 E CA -0.803 55.581 56.400 -0.027 0.000 0.766 43 E CB 1.407 31.056 29.700 -0.084 0.000 1.196 43 E HN 0.588 nan 8.360 nan 0.000 0.416 44 K N 2.822 123.258 120.400 0.059 0.000 2.296 44 K HA 0.074 4.394 4.320 -0.000 0.000 0.200 44 K C 0.339 177.021 176.600 0.137 0.000 1.048 44 K CA 0.485 56.832 56.287 0.100 0.000 0.966 44 K CB 0.216 32.758 32.500 0.070 0.000 0.754 44 K HN 0.472 nan 8.250 nan 0.000 0.466 45 Q N -0.003 119.887 119.800 0.151 0.000 2.316 45 Q HA 0.319 4.659 4.340 -0.000 0.000 0.215 45 Q C 0.651 176.787 176.000 0.226 0.000 1.020 45 Q CA -0.089 55.809 55.803 0.157 0.000 0.970 45 Q CB 1.020 29.845 28.738 0.145 0.000 1.187 45 Q HN 0.312 nan 8.270 nan 0.000 0.546 46 A N 0.214 123.103 122.820 0.115 0.000 2.251 46 A HA 0.064 4.384 4.320 -0.000 0.000 0.209 46 A C -0.168 177.259 177.584 -0.263 0.000 1.187 46 A CA 0.559 52.603 52.037 0.012 0.000 0.823 46 A CB 0.228 19.225 19.000 -0.004 0.000 0.846 46 A HN 0.635 nan 8.150 nan 0.000 0.486 47 D N -2.197 118.132 120.400 -0.120 0.000 2.653 47 D HA 0.431 5.071 4.640 -0.000 0.000 0.258 47 D C -1.114 175.408 176.300 0.371 0.000 1.252 47 D CA -0.536 53.324 54.000 -0.234 0.000 0.777 47 D CB 0.657 41.488 40.800 0.051 0.000 1.339 47 D HN 0.137 nan 8.370 nan 0.000 0.422 48 W N 1.283 122.780 121.300 0.329 0.000 2.298 48 W HA 0.683 5.343 4.660 -0.000 0.000 0.358 48 W C 0.762 177.570 176.519 0.481 0.000 1.241 48 W CA -0.679 56.924 57.345 0.430 0.000 1.385 48 W CB -0.594 29.098 29.460 0.385 0.000 1.225 48 W HN 0.789 nan 8.180 nan 0.000 0.654 49 G N -1.193 107.951 108.800 0.572 0.000 2.296 49 G HA2 0.287 4.247 3.960 -0.000 0.000 0.188 49 G HA3 0.287 4.247 3.960 -0.000 0.000 0.188 49 G C 0.977 176.151 174.900 0.456 0.000 1.000 49 G CA 0.574 46.004 45.100 0.550 0.000 0.672 49 G HN 1.993 nan 8.290 nan 0.000 0.483 50 G N 0.392 109.396 108.800 0.339 0.000 2.591 50 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.298 50 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.298 50 G C 1.128 176.204 174.900 0.293 0.000 1.195 50 G CA 1.357 46.626 45.100 0.281 0.000 0.989 50 G HN 0.951 nan 8.290 nan 0.000 0.551 51 Q N -0.283 119.670 119.800 0.256 0.000 2.152 51 Q HA -0.132 4.208 4.340 -0.000 0.000 0.206 51 Q C 2.489 178.400 176.000 -0.148 0.000 0.985 51 Q CA 2.586 58.372 55.803 -0.028 0.000 0.863 51 Q CB -0.245 28.334 28.738 -0.265 0.000 0.904 51 Q HN 0.748 nan 8.270 nan 0.000 0.422 52 W N 1.133 122.478 121.300 0.075 0.000 2.961 52 W HA -0.011 4.649 4.660 0.000 0.000 0.240 52 W C 0.707 176.974 176.519 -0.420 0.000 1.305 52 W CA -0.245 57.092 57.345 -0.013 0.000 1.465 52 W CB -0.205 29.373 29.460 0.197 0.000 1.135 52 W HN 0.016 nan 8.180 nan 0.000 0.688 53 N N 1.029 119.593 118.700 -0.228 0.000 2.469 53 N HA -0.028 4.712 4.740 -0.000 0.000 0.239 53 N C -0.963 174.350 175.510 -0.328 0.000 1.053 53 N CA -0.804 51.912 53.050 -0.557 0.000 0.937 53 N CB -0.118 38.282 38.487 -0.146 0.000 1.163 53 N HN 0.051 nan 8.380 nan 0.000 0.509 54 Y N 2.911 122.928 120.300 -0.472 0.000 2.497 54 Y HA 0.277 4.827 4.550 0.000 0.000 0.334 54 Y C 0.325 176.116 175.900 -0.181 0.000 1.199 54 Y CA 0.539 58.483 58.100 -0.259 0.000 1.425 54 Y CB 0.640 38.983 38.460 -0.196 0.000 1.291 54 Y HN 0.401 nan 8.280 nan 0.000 0.562 55 T N 6.922 120.870 114.554 -1.010 0.000 2.909 55 T HA 0.202 4.552 4.350 -0.000 0.000 0.299 55 T C 0.301 174.366 174.700 -1.059 0.000 1.073 55 T CA -0.585 61.014 62.100 -0.834 0.000 0.999 55 T CB 0.365 68.899 68.868 -0.558 0.000 1.098 55 T HN 0.843 nan 8.240 nan 0.000 0.477 56 W N 4.058 125.056 121.300 -0.504 0.000 2.905 56 W HA 0.216 4.876 4.660 -0.000 0.000 0.251 56 W C 0.334 176.726 176.519 -0.211 0.000 1.305 56 W CA -0.575 56.602 57.345 -0.279 0.000 1.465 56 W CB -0.570 28.849 29.460 -0.068 0.000 1.122 56 W HN 0.443 nan 8.180 nan 0.000 0.659 57 R N 1.330 121.178 120.500 -1.087 0.000 2.707 57 R HA 0.415 4.755 4.340 -0.000 0.000 0.270 57 R C -0.420 175.618 176.300 -0.437 0.000 1.083 57 R CA 0.383 55.891 56.100 -0.987 0.000 1.182 57 R CB 0.531 30.185 30.300 -1.077 0.000 1.084 57 R HN -0.272 nan 8.270 nan 0.000 0.528 58 T N -0.494 113.892 114.554 -0.280 0.000 3.041 58 T HA 0.437 4.787 4.350 -0.000 0.000 0.321 58 T C 0.396 175.064 174.700 -0.053 0.000 1.184 58 T CA 0.371 62.398 62.100 -0.122 0.000 1.050 58 T CB 1.719 70.564 68.868 -0.038 0.000 1.159 58 T HN 0.860 nan 8.240 nan 0.000 0.469 59 G N 3.158 111.974 108.800 0.027 0.000 3.879 59 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.318 59 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.318 59 G C -0.791 174.131 174.900 0.035 0.000 1.344 59 G CA 0.282 45.418 45.100 0.060 0.000 1.024 59 G HN 0.728 nan 8.290 nan 0.000 0.681 60 L N 2.805 124.023 121.223 -0.008 0.000 2.346 60 L HA 0.631 4.971 4.340 -0.000 0.000 0.276 60 L C 0.245 177.069 176.870 -0.077 0.000 1.006 60 L CA -0.420 54.407 54.840 -0.021 0.000 0.817 60 L CB 1.661 43.715 42.059 -0.009 0.000 1.272 60 L HN 0.828 nan 8.230 nan 0.000 0.421 61 D N 1.517 121.864 120.400 -0.089 0.000 2.478 61 D HA 0.057 4.697 4.640 -0.000 0.000 0.269 61 D C 0.892 177.117 176.300 -0.127 0.000 1.232 61 D CA -0.258 53.655 54.000 -0.144 0.000 1.059 61 D CB 0.354 41.077 40.800 -0.128 0.000 1.104 61 D HN 0.612 nan 8.370 nan 0.000 0.566 62 E N 0.031 120.155 120.200 -0.128 0.000 2.331 62 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 62 E C 0.370 176.900 176.600 -0.118 0.000 1.008 62 E CA 1.185 57.535 56.400 -0.084 0.000 0.843 62 E CB -0.681 28.995 29.700 -0.041 0.000 0.761 62 E HN 0.595 nan 8.360 nan 0.000 0.507 63 N N -0.210 118.364 118.700 -0.210 0.000 2.282 63 N HA 0.182 4.922 4.740 -0.000 0.000 0.185 63 N C 0.804 176.142 175.510 -0.286 0.000 1.099 63 N CA 0.408 53.219 53.050 -0.400 0.000 0.878 63 N CB 1.129 39.023 38.487 -0.989 0.000 0.993 63 N HN 0.342 nan 8.380 nan 0.000 0.481 64 G N 0.596 109.304 108.800 -0.152 0.000 2.144 64 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 64 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 64 G C -0.427 174.458 174.900 -0.025 0.000 0.988 64 G CA -0.379 44.682 45.100 -0.064 0.000 0.659 64 G HN 0.148 nan 8.290 nan 0.000 0.522 65 E N 0.941 121.120 120.200 -0.036 0.000 2.343 65 E HA 0.376 4.726 4.350 -0.000 0.000 0.269 65 E C -2.346 174.278 176.600 0.039 0.000 1.047 65 E CA -2.090 54.330 56.400 0.033 0.000 0.874 65 E CB 0.570 30.304 29.700 0.058 0.000 1.033 65 E HN 0.121 nan 8.360 nan 0.000 0.409 66 P HA -0.080 nan 4.420 nan 0.000 0.263 66 P C -0.275 177.086 177.300 0.101 0.000 1.175 66 P CA 0.194 63.345 63.100 0.084 0.000 0.761 66 P CB 0.339 32.102 31.700 0.105 0.000 0.794 67 V N 3.811 123.785 119.914 0.101 0.000 2.529 67 V HA -0.067 4.053 4.120 -0.000 0.000 0.292 67 V C 1.756 177.968 176.094 0.197 0.000 1.028 67 V CA 0.636 62.986 62.300 0.083 0.000 1.074 67 V CB 0.227 32.044 31.823 -0.010 0.000 0.958 67 V HN 0.686 nan 8.190 nan 0.000 0.481 68 H N 3.177 122.286 119.070 0.065 0.000 2.355 68 H HA 0.062 4.618 4.556 -0.000 0.000 0.303 68 H C 1.718 177.115 175.328 0.115 0.000 1.061 68 H CA 1.434 57.543 56.048 0.101 0.000 1.368 68 H CB 0.284 30.080 29.762 0.057 0.000 1.412 68 H HN 0.639 nan 8.280 nan 0.000 0.523 69 S N -0.470 115.242 115.700 0.021 0.000 2.549 69 S HA 0.055 4.525 4.470 -0.000 0.000 0.283 69 S C 0.807 175.286 174.600 -0.201 0.000 1.320 69 S CA 0.085 58.223 58.200 -0.103 0.000 1.058 69 S CB 0.629 63.747 63.200 -0.137 0.000 0.882 69 S HN 0.469 nan 8.310 nan 0.000 0.498 70 S N 4.314 119.922 115.700 -0.153 0.000 2.540 70 S HA 0.266 4.736 4.470 -0.000 0.000 0.218 70 S C 0.431 175.006 174.600 -0.042 0.000 0.977 70 S CA -0.218 57.942 58.200 -0.067 0.000 0.918 70 S CB -0.049 63.240 63.200 0.150 0.000 0.806 70 S HN 0.684 nan 8.310 nan 0.000 0.496 71 M N 2.135 121.644 119.600 -0.151 0.000 2.250 71 M HA 0.335 4.815 4.480 -0.000 0.000 0.344 71 M C -0.535 175.781 176.300 0.026 0.000 1.150 71 M CA -0.228 54.942 55.300 -0.216 0.000 1.147 71 M CB 0.661 33.099 32.600 -0.271 0.000 1.498 71 M HN 0.316 nan 8.290 nan 0.000 0.461 72 Y N -1.102 119.304 120.300 0.177 0.000 2.633 72 Y HA 0.677 5.227 4.550 -0.000 0.000 0.339 72 Y C -0.242 175.632 175.900 -0.042 0.000 1.045 72 Y CA -1.797 56.396 58.100 0.155 0.000 1.098 72 Y CB 0.465 38.972 38.460 0.078 0.000 1.296 72 Y HN 0.404 nan 8.280 nan 0.000 0.494 73 R N 0.815 121.229 120.500 -0.144 0.000 2.697 73 R HA -0.070 4.270 4.340 -0.000 0.000 0.265 73 R C -0.737 175.305 176.300 -0.429 0.000 1.009 73 R CA 0.496 56.175 56.100 -0.700 0.000 1.099 73 R CB -0.727 28.781 30.300 -1.320 0.000 0.965 73 R HN 1.058 nan 8.270 nan 0.000 0.428 74 Y N -3.042 117.351 120.300 0.156 0.000 4.929 74 Y HA -0.277 4.273 4.550 -0.000 0.000 0.253 74 Y C 0.574 176.843 175.900 0.616 0.000 0.946 74 Y CA -0.051 58.271 58.100 0.370 0.000 1.905 74 Y CB -2.407 36.156 38.460 0.172 0.000 1.400 74 Y HN 0.584 nan 8.280 nan 0.000 0.531 75 L N 0.624 122.162 121.223 0.526 0.000 2.453 75 L HA 0.267 4.607 4.340 -0.000 0.000 0.272 75 L C -0.144 177.131 176.870 0.675 0.000 1.182 75 L CA 0.318 55.414 54.840 0.427 0.000 0.858 75 L CB 0.279 42.245 42.059 -0.155 0.000 1.120 75 L HN 0.190 nan 8.230 nan 0.000 0.474 76 W N 3.054 124.521 121.300 0.278 0.000 2.936 76 W HA 0.366 5.026 4.660 0.000 0.000 0.338 76 W C 0.003 176.680 176.519 0.263 0.000 1.121 76 W CA -0.909 56.595 57.345 0.264 0.000 1.209 76 W CB 1.432 31.082 29.460 0.317 0.000 1.420 76 W HN 0.466 nan 8.180 nan 0.000 0.516 77 S N 1.572 117.543 115.700 0.452 0.000 2.643 77 S HA -0.157 4.313 4.470 -0.000 0.000 0.310 77 S C 0.946 175.824 174.600 0.462 0.000 1.253 77 S CA 1.004 59.429 58.200 0.375 0.000 1.047 77 S CB -0.005 63.291 63.200 0.160 0.000 0.767 77 S HN 0.612 nan 8.310 nan 0.000 0.498 78 N N 3.083 122.002 118.700 0.366 0.000 2.230 78 N HA 0.287 5.027 4.740 -0.000 0.000 0.202 78 N C 0.429 176.270 175.510 0.551 0.000 1.119 78 N CA -0.402 52.973 53.050 0.542 0.000 0.851 78 N CB 0.412 39.160 38.487 0.434 0.000 0.990 78 N HN 0.529 nan 8.380 nan 0.000 0.497 79 G N 0.482 109.324 108.800 0.070 0.000 2.733 79 G HA2 0.442 4.402 3.960 -0.000 0.000 0.288 79 G HA3 0.442 4.402 3.960 -0.000 0.000 0.288 79 G C -3.154 171.252 174.900 -0.824 0.000 1.373 79 G CA -1.599 43.138 45.100 -0.605 0.000 0.895 79 G HN -0.124 nan 8.290 nan 0.000 0.479 80 P HA 0.078 nan 4.420 nan 0.000 0.260 80 P C 0.942 177.755 177.300 -0.812 0.000 1.207 80 P CA -0.060 62.372 63.100 -1.112 0.000 0.780 80 P CB 1.080 32.011 31.700 -1.282 0.000 0.789 81 K N 4.638 124.621 120.400 -0.695 0.000 2.159 81 K HA -0.311 4.009 4.320 -0.000 0.000 0.217 81 K C 1.279 177.626 176.600 -0.421 0.000 1.048 81 K CA 2.075 58.019 56.287 -0.572 0.000 0.941 81 K CB 0.015 32.056 32.500 -0.765 0.000 0.738 81 K HN 0.464 nan 8.250 nan 0.000 0.469 82 E N -0.325 119.615 120.200 -0.433 0.000 2.418 82 E HA -0.119 4.231 4.350 -0.000 0.000 0.197 82 E C 1.985 178.389 176.600 -0.327 0.000 1.026 82 E CA 0.869 57.108 56.400 -0.269 0.000 0.862 82 E CB -0.459 29.122 29.700 -0.199 0.000 0.799 82 E HN 0.407 nan 8.360 nan 0.000 0.518 83 C N 1.490 120.462 119.300 -0.546 0.000 2.481 83 C HA 0.084 4.544 4.460 -0.000 0.000 0.275 83 C C 2.001 176.751 174.990 -0.401 0.000 1.419 83 C CA 0.031 58.661 59.018 -0.646 0.000 1.773 83 C CB -0.711 26.261 27.740 -1.282 0.000 1.862 83 C HN 0.485 nan 8.230 nan 0.000 0.530 84 L N -0.568 120.442 121.223 -0.356 0.000 3.014 84 L HA 0.426 4.766 4.340 -0.000 0.000 0.263 84 L C 0.192 176.938 176.870 -0.207 0.000 1.207 84 L CA 0.263 54.905 54.840 -0.330 0.000 1.017 84 L CB -0.844 40.815 42.059 -0.667 0.000 1.360 84 L HN 0.221 nan 8.230 nan 0.000 0.560 85 E N 1.497 121.615 120.200 -0.136 0.000 2.373 85 E HA 0.231 4.581 4.350 -0.000 0.000 0.267 85 E C -0.916 175.546 176.600 -0.230 0.000 1.032 85 E CA -0.626 55.679 56.400 -0.159 0.000 0.889 85 E CB 0.677 30.374 29.700 -0.004 0.000 0.984 85 E HN 0.242 nan 8.360 nan 0.000 0.425 86 F N 2.551 122.507 119.950 0.009 0.000 2.495 86 F HA 0.162 4.689 4.527 -0.000 0.000 0.365 86 F C 1.268 176.983 175.800 -0.142 0.000 1.090 86 F CA -0.045 57.933 58.000 -0.037 0.000 1.235 86 F CB 0.778 39.759 39.000 -0.031 0.000 1.119 86 F HN 0.620 nan 8.300 nan 0.000 0.562 87 A N 2.001 124.792 122.820 -0.049 0.000 2.172 87 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 87 A C 1.581 179.028 177.584 -0.229 0.000 1.154 87 A CA 1.452 53.329 52.037 -0.267 0.000 0.701 87 A CB -0.661 18.050 19.000 -0.481 0.000 0.789 87 A HN 0.764 nan 8.150 nan 0.000 0.465 88 D N -3.637 116.685 120.400 -0.130 0.000 2.469 88 D HA 0.096 4.736 4.640 -0.000 0.000 0.215 88 D C -0.379 175.976 176.300 0.092 0.000 1.154 88 D CA -0.216 53.736 54.000 -0.080 0.000 0.832 88 D CB -0.135 40.593 40.800 -0.119 0.000 1.008 88 D HN 0.322 nan 8.370 nan 0.000 0.506 89 Y N 1.478 121.764 120.300 -0.023 0.000 2.364 89 Y HA 0.202 4.752 4.550 -0.000 0.000 0.326 89 Y C -0.500 175.458 175.900 0.096 0.000 1.178 89 Y CA -0.743 57.357 58.100 0.000 0.000 1.422 89 Y CB 0.200 38.588 38.460 -0.121 0.000 1.178 89 Y HN -0.048 nan 8.280 nan 0.000 0.475 90 T N -0.449 114.021 114.554 -0.139 0.000 2.766 90 T HA 0.168 4.518 4.350 -0.000 0.000 0.295 90 T C 0.967 175.596 174.700 -0.119 0.000 1.024 90 T CA -0.099 61.947 62.100 -0.089 0.000 1.018 90 T CB 0.589 69.437 68.868 -0.034 0.000 1.002 90 T HN 0.388 nan 8.240 nan 0.000 0.532 91 F N 0.575 120.541 119.950 0.027 0.000 2.216 91 F HA 0.018 4.545 4.527 -0.000 0.000 0.300 91 F C 2.253 178.137 175.800 0.140 0.000 1.085 91 F CA 1.195 59.225 58.000 0.050 0.000 1.326 91 F CB -0.527 38.434 39.000 -0.065 0.000 1.027 91 F HN 0.556 nan 8.300 nan 0.000 0.497 92 D N -0.024 120.499 120.400 0.205 0.000 2.097 92 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 92 D C 2.168 178.493 176.300 0.041 0.000 0.989 92 D CA 1.292 55.366 54.000 0.124 0.000 0.827 92 D CB -0.564 40.277 40.800 0.067 0.000 0.966 92 D HN 0.361 nan 8.370 nan 0.000 0.456 93 E N -0.441 119.716 120.200 -0.071 0.000 2.085 93 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 93 E C 1.994 178.472 176.600 -0.203 0.000 0.994 93 E CA 1.186 57.481 56.400 -0.175 0.000 0.801 93 E CB 0.020 29.526 29.700 -0.324 0.000 0.743 93 E HN 0.350 nan 8.360 nan 0.000 0.453 94 H N -1.434 117.426 119.070 -0.351 0.000 2.343 94 H HA -0.020 4.536 4.556 0.000 0.000 0.303 94 H C 1.311 176.480 175.328 -0.264 0.000 1.068 94 H CA 1.784 57.623 56.048 -0.349 0.000 1.359 94 H CB -0.059 29.489 29.762 -0.356 0.000 1.402 94 H HN 0.137 nan 8.280 nan 0.000 0.515 95 F N -0.739 119.226 119.950 0.025 0.000 2.698 95 F HA 0.244 4.771 4.527 -0.000 0.000 0.295 95 F C 2.254 178.043 175.800 -0.018 0.000 1.124 95 F CA 0.796 58.798 58.000 0.004 0.000 1.426 95 F CB 0.323 39.407 39.000 0.140 0.000 1.120 95 F HN 0.456 nan 8.300 nan 0.000 0.583 96 G N 0.465 109.341 108.800 0.127 0.000 2.304 96 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.252 96 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.252 96 G C 0.365 175.316 174.900 0.086 0.000 1.014 96 G CA 0.749 45.893 45.100 0.074 0.000 0.619 96 G HN 0.475 nan 8.290 nan 0.000 0.525 97 K N -0.011 120.464 120.400 0.125 0.000 2.444 97 K HA 0.726 5.045 4.320 -0.000 0.000 0.252 97 K C -3.214 173.428 176.600 0.071 0.000 0.993 97 K CA -2.300 54.033 56.287 0.077 0.000 0.847 97 K CB 1.334 33.867 32.500 0.056 0.000 1.340 97 K HN 0.037 nan 8.250 nan 0.000 0.446 98 P HA 0.210 nan 4.420 nan 0.000 0.272 98 P C -0.726 176.537 177.300 -0.062 0.000 1.223 98 P CA -0.388 62.706 63.100 -0.009 0.000 0.784 98 P CB 0.348 32.039 31.700 -0.015 0.000 0.923 99 I N -2.226 118.267 120.570 -0.128 0.000 3.174 99 I HA 0.843 5.013 4.170 -0.000 0.000 0.313 99 I C -0.337 175.686 176.117 -0.156 0.000 1.155 99 I CA -1.724 59.468 61.300 -0.180 0.000 0.977 99 I CB 1.700 39.525 38.000 -0.292 0.000 1.248 99 I HN 0.262 nan 8.210 nan 0.000 0.453 100 A N 1.489 124.244 122.820 -0.108 0.000 2.281 100 A HA 0.413 4.733 4.320 -0.000 0.000 0.271 100 A C 0.902 178.452 177.584 -0.056 0.000 1.196 100 A CA 0.165 52.190 52.037 -0.019 0.000 0.807 100 A CB -0.016 19.021 19.000 0.061 0.000 1.138 100 A HN 0.794 nan 8.150 nan 0.000 0.506 101 S N -1.756 113.974 115.700 0.051 0.000 2.556 101 S HA 0.211 4.681 4.470 -0.000 0.000 0.216 101 S C -0.820 173.589 174.600 -0.318 0.000 0.970 101 S CA 0.404 58.539 58.200 -0.107 0.000 0.912 101 S CB -0.215 63.057 63.200 0.119 0.000 0.790 101 S HN 0.511 nan 8.310 nan 0.000 0.504 102 Y N 1.215 121.521 120.300 0.009 0.000 2.477 102 Y HA 0.364 4.914 4.550 -0.000 0.000 0.340 102 Y C -2.944 172.882 175.900 -0.123 0.000 0.987 102 Y CA -2.681 55.447 58.100 0.047 0.000 1.127 102 Y CB 0.290 38.891 38.460 0.236 0.000 1.139 102 Y HN 0.045 nan 8.280 nan 0.000 0.637 103 P HA 0.084 nan 4.420 nan 0.000 0.269 103 P C -2.470 174.428 177.300 -0.670 0.000 1.209 103 P CA -1.026 61.594 63.100 -0.801 0.000 0.776 103 P CB 0.463 31.818 31.700 -0.574 0.000 0.876 104 P HA 0.134 nan 4.420 nan 0.000 0.274 104 P C 1.146 178.373 177.300 -0.121 0.000 1.256 104 P CA -0.364 62.322 63.100 -0.689 0.000 0.795 104 P CB 0.513 31.707 31.700 -0.843 0.000 1.038 105 R N 1.162 121.743 120.500 0.136 0.000 2.179 105 R HA -0.288 4.052 4.340 -0.000 0.000 0.238 105 R C 1.882 178.410 176.300 0.380 0.000 1.119 105 R CA 2.402 58.723 56.100 0.368 0.000 0.915 105 R CB -0.870 29.556 30.300 0.211 0.000 0.870 105 R HN 0.553 nan 8.270 nan 0.000 0.432 106 E N -0.494 119.863 120.200 0.261 0.000 2.187 106 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 106 E C 1.896 178.714 176.600 0.365 0.000 1.004 106 E CA 1.647 58.271 56.400 0.373 0.000 0.813 106 E CB 0.115 29.981 29.700 0.278 0.000 0.736 106 E HN 0.280 nan 8.360 nan 0.000 0.468 107 V N 0.773 120.799 119.914 0.186 0.000 2.283 107 V HA -0.236 3.884 4.120 -0.000 0.000 0.243 107 V C 2.354 178.652 176.094 0.340 0.000 1.039 107 V CA 1.333 63.752 62.300 0.199 0.000 1.016 107 V CB -0.368 31.357 31.823 -0.163 0.000 0.650 107 V HN 0.315 nan 8.190 nan 0.000 0.449 108 L N -1.490 119.869 121.223 0.227 0.000 2.141 108 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 108 L C 2.336 179.310 176.870 0.173 0.000 1.094 108 L CA 1.581 56.535 54.840 0.189 0.000 0.763 108 L CB -0.511 41.477 42.059 -0.117 0.000 0.908 108 L HN 0.525 nan 8.230 nan 0.000 0.437 109 W N 1.737 123.092 121.300 0.090 0.000 2.335 109 W HA -0.285 4.375 4.660 0.000 0.000 0.311 109 W C 2.194 178.743 176.519 0.050 0.000 1.213 109 W CA 1.975 59.381 57.345 0.103 0.000 1.274 109 W CB -0.443 29.166 29.460 0.247 0.000 1.148 109 W HN 0.237 nan 8.180 nan 0.000 0.498 110 D N -2.028 118.457 120.400 0.141 0.000 2.144 110 D HA -0.291 4.349 4.640 -0.000 0.000 0.199 110 D C 2.113 178.295 176.300 -0.197 0.000 0.984 110 D CA 1.645 55.626 54.000 -0.033 0.000 0.834 110 D CB -0.522 40.412 40.800 0.222 0.000 0.955 110 D HN 0.184 nan 8.370 nan 0.000 0.465 111 Y N 1.566 121.685 120.300 -0.300 0.000 2.114 111 Y HA -0.138 4.412 4.550 -0.000 0.000 0.284 111 Y C 2.007 177.638 175.900 -0.448 0.000 1.143 111 Y CA 1.941 59.660 58.100 -0.635 0.000 1.135 111 Y CB -0.712 37.670 38.460 -0.131 0.000 0.980 111 Y HN 0.186 nan 8.280 nan 0.000 0.499 112 I N -1.448 118.851 120.570 -0.451 0.000 2.315 112 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 112 I C 2.097 177.798 176.117 -0.693 0.000 1.117 112 I CA 1.635 62.602 61.300 -0.554 0.000 1.404 112 I CB -0.619 37.078 38.000 -0.504 0.000 1.071 112 I HN 0.043 nan 8.210 nan 0.000 0.419 113 K N 1.772 121.774 120.400 -0.663 0.000 2.063 113 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 113 K C 2.257 178.494 176.600 -0.606 0.000 1.048 113 K CA 1.704 57.523 56.287 -0.780 0.000 0.928 113 K CB -0.670 31.457 32.500 -0.622 0.000 0.713 113 K HN 0.586 nan 8.250 nan 0.000 0.442 114 G N 1.239 109.742 108.800 -0.496 0.000 2.529 114 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.219 114 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.219 114 G C 1.457 175.971 174.900 -0.643 0.000 1.177 114 G CA 1.266 46.181 45.100 -0.308 0.000 0.773 114 G HN 0.285 nan 8.290 nan 0.000 0.573 115 R N 0.221 119.991 120.500 -1.216 0.000 2.091 115 R HA -0.080 4.260 4.340 -0.000 0.000 0.238 115 R C 2.729 178.536 176.300 -0.821 0.000 1.136 115 R CA 2.037 57.213 56.100 -1.541 0.000 0.959 115 R CB -0.339 28.997 30.300 -1.608 0.000 0.856 115 R HN 0.414 nan 8.270 nan 0.000 0.437 116 V N -2.195 117.282 119.914 -0.728 0.000 2.951 116 V HA 0.002 4.122 4.120 -0.000 0.000 0.255 116 V C 1.621 177.606 176.094 -0.180 0.000 1.088 116 V CA 1.217 63.212 62.300 -0.508 0.000 1.109 116 V CB -0.299 31.068 31.823 -0.759 0.000 0.724 116 V HN 0.244 nan 8.190 nan 0.000 0.471 117 E N 1.278 121.373 120.200 -0.174 0.000 2.017 117 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 117 E C 2.227 178.812 176.600 -0.025 0.000 0.997 117 E CA 1.732 58.153 56.400 0.035 0.000 0.804 117 E CB -0.279 29.436 29.700 0.026 0.000 0.757 117 E HN 0.653 nan 8.360 nan 0.000 0.448 118 K N 0.633 120.970 120.400 -0.105 0.000 2.059 118 K HA -0.222 4.098 4.320 -0.000 0.000 0.212 118 K C 1.954 178.515 176.600 -0.064 0.000 1.050 118 K CA 1.586 57.830 56.287 -0.071 0.000 0.927 118 K CB -0.188 32.266 32.500 -0.077 0.000 0.714 118 K HN 0.133 nan 8.250 nan 0.000 0.447 119 A N 0.280 123.035 122.820 -0.109 0.000 2.168 119 A HA 0.107 4.427 4.320 -0.000 0.000 0.215 119 A C 1.385 178.971 177.584 0.004 0.000 1.152 119 A CA 1.044 53.044 52.037 -0.061 0.000 0.716 119 A CB -0.702 18.237 19.000 -0.103 0.000 0.794 119 A HN 0.637 nan 8.150 nan 0.000 0.465 120 G N -0.615 108.199 108.800 0.023 0.000 2.305 120 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.287 120 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.287 120 G C 0.805 175.737 174.900 0.052 0.000 1.036 120 G CA 0.983 46.104 45.100 0.036 0.000 0.887 120 G HN 1.542 nan 8.290 nan 0.000 0.505 121 V N -2.718 117.289 119.914 0.156 0.000 3.608 121 V HA 0.294 4.414 4.120 -0.000 0.000 0.269 121 V C 2.313 178.546 176.094 0.231 0.000 1.245 121 V CA 1.526 63.983 62.300 0.262 0.000 1.138 121 V CB -0.189 31.816 31.823 0.303 0.000 0.841 121 V HN 0.451 nan 8.190 nan 0.000 0.451 122 R N 2.427 123.034 120.500 0.179 0.000 2.139 122 R HA -0.225 4.115 4.340 -0.000 0.000 0.243 122 R C 2.304 178.531 176.300 -0.122 0.000 1.145 122 R CA 2.249 58.307 56.100 -0.070 0.000 0.976 122 R CB -0.236 29.864 30.300 -0.332 0.000 0.866 122 R HN 0.817 nan 8.270 nan 0.000 0.449 123 K N -1.202 119.073 120.400 -0.207 0.000 2.360 123 K HA -0.168 4.152 4.320 -0.000 0.000 0.201 123 K C 0.837 177.223 176.600 -0.357 0.000 1.046 123 K CA 1.408 57.509 56.287 -0.310 0.000 0.945 123 K CB -0.174 32.083 32.500 -0.406 0.000 0.750 123 K HN 0.275 nan 8.250 nan 0.000 0.464 124 Y N 1.308 121.539 120.300 -0.114 0.000 2.511 124 Y HA 0.274 4.824 4.550 0.000 0.000 0.279 124 Y C 0.661 176.410 175.900 -0.252 0.000 1.157 124 Y CA -0.391 57.611 58.100 -0.164 0.000 1.300 124 Y CB 0.135 38.502 38.460 -0.154 0.000 1.052 124 Y HN -0.061 nan 8.280 nan 0.000 0.529 125 I N 0.969 121.436 120.570 -0.172 0.000 2.353 125 I HA 0.275 4.445 4.170 -0.000 0.000 0.293 125 I C -0.030 175.824 176.117 -0.438 0.000 0.992 125 I CA -0.542 60.501 61.300 -0.428 0.000 1.268 125 I CB 1.230 38.783 38.000 -0.745 0.000 1.387 125 I HN -0.147 nan 8.210 nan 0.000 0.478 126 R N 5.901 126.144 120.500 -0.427 0.000 2.278 126 R HA 0.407 4.747 4.340 -0.000 0.000 0.322 126 R C -0.874 175.317 176.300 -0.182 0.000 1.058 126 R CA -0.514 55.470 56.100 -0.193 0.000 0.991 126 R CB 0.610 30.883 30.300 -0.046 0.000 1.140 126 R HN 0.362 nan 8.270 nan 0.000 0.518 127 F N 1.192 121.145 119.950 0.005 0.000 2.408 127 F HA 0.025 4.552 4.527 -0.000 0.000 0.303 127 F C 1.818 177.656 175.800 0.063 0.000 1.268 127 F CA -0.011 58.001 58.000 0.020 0.000 1.218 127 F CB 0.277 39.263 39.000 -0.023 0.000 1.283 127 F HN 0.570 nan 8.300 nan 0.000 0.545 128 N N -0.057 118.831 118.700 0.313 0.000 2.701 128 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 128 N C -1.140 174.492 175.510 0.203 0.000 1.046 128 N CA 0.545 53.733 53.050 0.231 0.000 0.733 128 N CB -0.563 38.044 38.487 0.201 0.000 0.973 128 N HN 0.519 nan 8.380 nan 0.000 0.541 129 T N 0.313 114.959 114.554 0.154 0.000 2.890 129 T HA 0.558 4.908 4.350 -0.000 0.000 0.295 129 T C -0.339 174.359 174.700 -0.003 0.000 0.993 129 T CA -0.316 61.824 62.100 0.067 0.000 0.979 129 T CB 1.669 70.630 68.868 0.156 0.000 0.967 129 T HN 0.332 nan 8.240 nan 0.000 0.441 130 A N 3.230 125.997 122.820 -0.089 0.000 2.290 130 A HA 0.704 5.024 4.320 -0.000 0.000 0.310 130 A C 0.183 177.621 177.584 -0.243 0.000 1.202 130 A CA -0.574 51.407 52.037 -0.093 0.000 0.837 130 A CB 0.491 19.507 19.000 0.027 0.000 1.139 130 A HN 0.698 nan 8.150 nan 0.000 0.509 131 V N 4.542 124.262 119.914 -0.323 0.000 2.521 131 V HA 0.108 4.228 4.120 -0.000 0.000 0.286 131 V C 1.214 177.157 176.094 -0.251 0.000 1.034 131 V CA -0.028 61.993 62.300 -0.466 0.000 1.045 131 V CB 0.623 32.010 31.823 -0.727 0.000 0.974 131 V HN 0.998 nan 8.190 nan 0.000 0.480 132 R N 1.785 122.189 120.500 -0.159 0.000 2.123 132 R HA 0.214 4.554 4.340 -0.000 0.000 0.209 132 R C 0.198 176.618 176.300 0.200 0.000 1.078 132 R CA 0.568 56.678 56.100 0.018 0.000 1.028 132 R CB 0.123 30.407 30.300 -0.025 0.000 0.939 132 R HN 0.791 nan 8.270 nan 0.000 0.463 133 H N -1.241 117.837 119.070 0.013 0.000 3.085 133 H HA 0.424 4.980 4.556 -0.000 0.000 0.356 133 H C -1.726 173.652 175.328 0.083 0.000 1.178 133 H CA -0.676 55.423 56.048 0.085 0.000 1.214 133 H CB 1.564 31.353 29.762 0.044 0.000 1.881 133 H HN -0.271 nan 8.280 nan 0.000 0.538 134 V N 4.337 124.179 119.914 -0.121 0.000 2.483 134 V HA 0.384 4.504 4.120 -0.000 0.000 0.297 134 V C -0.228 175.724 176.094 -0.236 0.000 1.027 134 V CA -0.664 61.598 62.300 -0.064 0.000 0.855 134 V CB 1.635 33.548 31.823 0.150 0.000 0.995 134 V HN 0.734 nan 8.190 nan 0.000 0.424 135 E N 2.882 123.019 120.200 -0.105 0.000 2.238 135 E HA 0.524 4.874 4.350 -0.000 0.000 0.267 135 E C -1.670 175.040 176.600 0.185 0.000 0.887 135 E CA -0.749 55.624 56.400 -0.045 0.000 0.769 135 E CB 2.766 32.395 29.700 -0.117 0.000 1.187 135 E HN 0.523 nan 8.360 nan 0.000 0.416 136 F N 3.233 123.155 119.950 -0.047 0.000 2.415 136 F HA 0.328 4.855 4.527 -0.000 0.000 0.348 136 F C -0.500 175.183 175.800 -0.196 0.000 1.119 136 F CA -0.991 56.855 58.000 -0.257 0.000 1.069 136 F CB 0.764 39.559 39.000 -0.341 0.000 1.124 136 F HN 0.280 nan 8.300 nan 0.000 0.472 137 N N 6.681 124.876 118.700 -0.841 0.000 2.437 137 N HA 0.052 4.792 4.740 -0.000 0.000 0.243 137 N C 0.831 175.763 175.510 -0.964 0.000 1.041 137 N CA -0.241 52.410 53.050 -0.666 0.000 0.940 137 N CB 1.288 39.535 38.487 -0.399 0.000 1.133 137 N HN 0.663 nan 8.380 nan 0.000 0.506 138 E N 1.740 121.556 120.200 -0.640 0.000 2.085 138 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 138 E C 1.084 177.498 176.600 -0.311 0.000 0.994 138 E CA 1.368 57.508 56.400 -0.434 0.000 0.801 138 E CB 0.091 29.689 29.700 -0.171 0.000 0.743 138 E HN 0.660 nan 8.360 nan 0.000 0.453 139 D N 0.248 120.499 120.400 -0.249 0.000 2.104 139 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 139 D C 1.798 177.993 176.300 -0.175 0.000 0.994 139 D CA 1.894 55.792 54.000 -0.169 0.000 0.830 139 D CB -0.558 40.164 40.800 -0.130 0.000 0.959 139 D HN 0.179 nan 8.370 nan 0.000 0.452 140 S N -1.984 113.578 115.700 -0.230 0.000 2.535 140 S HA 0.109 4.579 4.470 -0.000 0.000 0.214 140 S C 0.725 175.198 174.600 -0.212 0.000 0.980 140 S CA 0.136 58.224 58.200 -0.185 0.000 0.907 140 S CB 0.102 63.205 63.200 -0.162 0.000 0.790 140 S HN 0.107 nan 8.310 nan 0.000 0.510 141 Q N 1.525 121.116 119.800 -0.348 0.000 2.468 141 Q HA -0.148 4.192 4.340 -0.000 0.000 0.289 141 Q C -0.013 175.870 176.000 -0.196 0.000 1.299 141 Q CA 1.133 56.762 55.803 -0.289 0.000 0.838 141 Q CB -2.304 26.403 28.738 -0.053 0.000 1.195 141 Q HN 0.945 nan 8.270 nan 0.000 0.456 142 T N -3.707 110.616 114.554 -0.386 0.000 2.887 142 T HA 0.813 5.163 4.350 -0.000 0.000 0.292 142 T C -0.364 174.202 174.700 -0.224 0.000 1.087 142 T CA -0.876 61.131 62.100 -0.154 0.000 1.009 142 T CB 1.120 69.948 68.868 -0.066 0.000 1.203 142 T HN 0.106 nan 8.240 nan 0.000 0.518 143 F N 0.582 120.662 119.950 0.217 0.000 2.443 143 F HA 0.554 5.081 4.527 0.000 0.000 0.335 143 F C 0.798 176.703 175.800 0.174 0.000 1.104 143 F CA -0.705 57.445 58.000 0.250 0.000 1.013 143 F CB 2.141 41.330 39.000 0.314 0.000 1.136 143 F HN 0.527 nan 8.300 nan 0.000 0.470 144 T N 3.346 118.061 114.554 0.268 0.000 2.749 144 T HA 0.476 4.826 4.350 -0.000 0.000 0.287 144 T C -0.486 174.327 174.700 0.188 0.000 0.970 144 T CA -0.493 61.717 62.100 0.184 0.000 0.980 144 T CB 0.970 69.883 68.868 0.076 0.000 0.924 144 T HN 0.238 nan 8.240 nan 0.000 0.456 145 V N 4.596 124.648 119.914 0.230 0.000 2.370 145 V HA 0.393 4.513 4.120 -0.000 0.000 0.283 145 V C 0.335 176.395 176.094 -0.056 0.000 1.023 145 V CA -0.672 61.677 62.300 0.082 0.000 0.857 145 V CB 1.629 33.510 31.823 0.096 0.000 0.985 145 V HN 0.931 nan 8.190 nan 0.000 0.443 146 T N 5.259 119.738 114.554 -0.125 0.000 2.758 146 T HA 0.636 4.986 4.350 -0.000 0.000 0.285 146 T C -0.185 174.297 174.700 -0.363 0.000 0.981 146 T CA -0.388 61.600 62.100 -0.185 0.000 0.965 146 T CB 1.409 70.255 68.868 -0.036 0.000 0.927 146 T HN 0.674 nan 8.240 nan 0.000 0.448 147 V N 1.598 121.165 119.914 -0.578 0.000 3.074 147 V HA 0.755 4.875 4.120 -0.000 0.000 0.314 147 V C -0.933 174.844 176.094 -0.529 0.000 1.117 147 V CA -1.337 60.576 62.300 -0.645 0.000 1.014 147 V CB 2.089 33.342 31.823 -0.950 0.000 1.057 147 V HN 0.827 nan 8.190 nan 0.000 0.438 148 Q N 1.337 120.889 119.800 -0.412 0.000 2.341 148 Q HA 0.355 4.695 4.340 -0.000 0.000 0.268 148 Q C -1.269 174.491 176.000 -0.399 0.000 1.013 148 Q CA -0.453 55.123 55.803 -0.378 0.000 0.798 148 Q CB 1.636 30.140 28.738 -0.389 0.000 1.253 148 Q HN 0.938 nan 8.270 nan 0.000 0.457 149 D N 2.607 122.888 120.400 -0.198 0.000 2.339 149 D HA 0.042 4.682 4.640 -0.000 0.000 0.241 149 D C 0.173 176.430 176.300 -0.072 0.000 1.183 149 D CA -0.003 53.973 54.000 -0.039 0.000 0.859 149 D CB 0.735 41.647 40.800 0.186 0.000 1.067 149 D HN 0.703 nan 8.370 nan 0.000 0.484 150 H N 2.410 121.522 119.070 0.071 0.000 2.547 150 H HA 0.030 4.586 4.556 -0.000 0.000 0.266 150 H C 1.212 176.577 175.328 0.061 0.000 0.988 150 H CA 0.493 56.575 56.048 0.056 0.000 1.147 150 H CB 0.500 30.290 29.762 0.046 0.000 1.365 150 H HN 0.391 nan 8.280 nan 0.000 0.589 151 T N -0.295 114.357 114.554 0.164 0.000 2.894 151 T HA -0.080 4.270 4.350 -0.000 0.000 0.258 151 T C 2.053 176.809 174.700 0.094 0.000 1.043 151 T CA 1.694 63.866 62.100 0.119 0.000 1.141 151 T CB -0.045 68.886 68.868 0.105 0.000 0.873 151 T HN 0.511 nan 8.240 nan 0.000 0.449 152 T N -0.973 113.635 114.554 0.090 0.000 3.086 152 T HA 0.174 4.524 4.350 -0.000 0.000 0.250 152 T C 0.457 175.199 174.700 0.071 0.000 1.074 152 T CA 0.259 62.401 62.100 0.071 0.000 0.988 152 T CB -0.272 68.635 68.868 0.065 0.000 0.988 152 T HN 0.186 nan 8.240 nan 0.000 0.530 153 D N 1.361 121.811 120.400 0.083 0.000 2.686 153 D HA -0.132 4.508 4.640 -0.000 0.000 0.235 153 D C -0.764 175.565 176.300 0.049 0.000 1.160 153 D CA 0.935 54.980 54.000 0.076 0.000 0.645 153 D CB -1.412 39.439 40.800 0.086 0.000 1.039 153 D HN 0.578 nan 8.370 nan 0.000 0.423 154 T N 0.283 114.865 114.554 0.047 0.000 2.893 154 T HA 0.678 5.028 4.350 -0.000 0.000 0.291 154 T C 0.467 175.202 174.700 0.058 0.000 1.028 154 T CA -0.690 61.454 62.100 0.073 0.000 0.995 154 T CB 1.616 70.558 68.868 0.123 0.000 1.051 154 T HN 0.110 nan 8.240 nan 0.000 0.470 155 I N 3.391 123.990 120.570 0.049 0.000 2.382 155 I HA 0.504 4.674 4.170 -0.000 0.000 0.286 155 I C -0.860 175.299 176.117 0.070 0.000 1.002 155 I CA -0.954 60.332 61.300 -0.023 0.000 1.135 155 I CB 0.817 38.789 38.000 -0.048 0.000 1.288 155 I HN 0.727 nan 8.210 nan 0.000 0.448 156 Y N 3.958 124.239 120.300 -0.031 0.000 2.638 156 Y HA 0.856 5.406 4.550 -0.000 0.000 0.339 156 Y C -0.598 175.294 175.900 -0.012 0.000 1.084 156 Y CA -1.227 56.867 58.100 -0.011 0.000 1.068 156 Y CB 1.391 39.855 38.460 0.006 0.000 1.294 156 Y HN 0.465 nan 8.280 nan 0.000 0.480 157 S N 0.858 116.688 115.700 0.218 0.000 2.569 157 S HA 0.977 5.447 4.470 -0.000 0.000 0.280 157 S C -1.146 173.583 174.600 0.216 0.000 1.111 157 S CA -0.329 57.940 58.200 0.115 0.000 0.887 157 S CB 1.697 64.928 63.200 0.052 0.000 1.095 157 S HN 1.556 nan 8.310 nan 0.000 0.476 158 A N 0.924 123.862 122.820 0.198 0.000 2.469 158 A HA 0.949 5.269 4.320 -0.000 0.000 0.299 158 A C -0.252 177.301 177.584 -0.050 0.000 1.098 158 A CA -0.677 51.405 52.037 0.075 0.000 0.737 158 A CB 1.277 20.337 19.000 0.101 0.000 1.312 158 A HN 1.770 nan 8.150 nan 0.000 0.414 159 A N 0.573 123.244 122.820 -0.248 0.000 2.309 159 A HA 0.790 5.110 4.320 -0.000 0.000 0.298 159 A C -0.979 176.315 177.584 -0.484 0.000 1.165 159 A CA -0.058 51.866 52.037 -0.188 0.000 0.821 159 A CB -0.168 18.760 19.000 -0.120 0.000 1.102 159 A HN 0.742 nan 8.150 nan 0.000 0.500 160 F N 0.172 120.221 119.950 0.164 0.000 2.588 160 F HA 0.334 4.861 4.527 -0.000 0.000 0.310 160 F C 0.685 176.629 175.800 0.239 0.000 1.082 160 F CA -0.680 57.424 58.000 0.174 0.000 0.929 160 F CB 2.274 41.373 39.000 0.164 0.000 1.254 160 F HN 0.654 nan 8.300 nan 0.000 0.455 161 D N 0.618 121.218 120.400 0.334 0.000 2.213 161 D HA -0.036 4.604 4.640 -0.000 0.000 0.205 161 D C -0.449 175.832 176.300 -0.032 0.000 0.961 161 D CA 1.595 55.656 54.000 0.101 0.000 0.853 161 D CB 0.323 41.110 40.800 -0.023 0.000 0.967 161 D HN 0.302 nan 8.370 nan 0.000 0.496 162 Y N -0.682 119.836 120.300 0.362 0.000 2.581 162 Y HA 0.452 5.002 4.550 0.000 0.000 0.345 162 Y C -0.314 175.522 175.900 -0.108 0.000 1.036 162 Y CA -1.058 57.181 58.100 0.232 0.000 1.042 162 Y CB 2.252 40.866 38.460 0.257 0.000 1.289 162 Y HN -0.424 nan 8.280 nan 0.000 0.471 163 V N 2.505 122.259 119.914 -0.266 0.000 2.638 163 V HA 0.521 4.641 4.120 -0.000 0.000 0.306 163 V C -1.150 174.568 176.094 -0.626 0.000 1.052 163 V CA -0.914 61.028 62.300 -0.597 0.000 0.885 163 V CB 1.938 33.175 31.823 -0.977 0.000 0.999 163 V HN 0.526 nan 8.190 nan 0.000 0.424 164 V N 3.382 123.006 119.914 -0.484 0.000 2.357 164 V HA 0.329 4.449 4.120 -0.000 0.000 0.284 164 V C 0.063 175.870 176.094 -0.478 0.000 1.018 164 V CA -0.537 61.515 62.300 -0.413 0.000 0.841 164 V CB 1.479 33.160 31.823 -0.237 0.000 0.991 164 V HN 1.004 nan 8.190 nan 0.000 0.437 165 C N 6.154 125.090 119.300 -0.606 0.000 2.325 165 C HA 0.523 4.983 4.460 -0.000 0.000 0.347 165 C C 0.872 175.802 174.990 -0.099 0.000 1.263 165 C CA -0.192 58.599 59.018 -0.378 0.000 1.806 165 C CB -1.096 26.335 27.740 -0.515 0.000 2.405 165 C HN 1.007 nan 8.230 nan 0.000 0.537 166 C N 4.738 124.021 119.300 -0.028 0.000 2.887 166 C HA 0.214 4.674 4.460 -0.000 0.000 0.240 166 C C 1.679 176.707 174.990 0.064 0.000 1.872 166 C CA -0.202 58.824 59.018 0.014 0.000 1.626 166 C CB -1.760 25.948 27.740 -0.053 0.000 3.115 166 C HN 0.982 nan 8.230 nan 0.000 0.488 167 T N -2.022 112.652 114.554 0.199 0.000 3.086 167 T HA 0.461 4.811 4.350 -0.000 0.000 0.250 167 T C 1.056 175.896 174.700 0.234 0.000 1.074 167 T CA 0.771 62.997 62.100 0.210 0.000 0.988 167 T CB 0.231 69.316 68.868 0.362 0.000 0.988 167 T HN 1.183 nan 8.240 nan 0.000 0.530 168 G N 2.224 111.140 108.800 0.194 0.000 2.795 168 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.664 168 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.664 168 G C -0.206 174.658 174.900 -0.058 0.000 1.381 168 G CA -0.009 45.124 45.100 0.055 0.000 0.853 168 G HN 1.229 nan 8.290 nan 0.000 0.545 169 H N -3.350 115.458 119.070 -0.436 0.000 3.043 169 H HA 0.586 5.142 4.556 0.000 0.000 0.244 169 H C -0.066 174.814 175.328 -0.747 0.000 1.199 169 H CA -0.463 55.151 56.048 -0.723 0.000 0.956 169 H CB -0.061 28.949 29.762 -1.253 0.000 2.305 169 H HN 0.466 nan 8.280 nan 0.000 0.665 170 F N 0.512 120.135 119.950 -0.546 0.000 2.841 170 F HA 0.460 4.987 4.527 -0.000 0.000 0.358 170 F C 0.732 175.806 175.800 -1.210 0.000 1.261 170 F CA -0.403 57.019 58.000 -0.965 0.000 1.233 170 F CB 1.140 39.667 39.000 -0.789 0.000 1.008 170 F HN 0.233 nan 8.300 nan 0.000 0.507 171 S N -1.687 113.704 115.700 -0.516 0.000 2.670 171 S HA 0.073 4.543 4.470 -0.000 0.000 0.241 171 S C 0.754 175.206 174.600 -0.246 0.000 1.077 171 S CA 0.127 58.099 58.200 -0.381 0.000 0.899 171 S CB 0.553 63.471 63.200 -0.470 0.000 0.835 171 S HN 0.121 nan 8.310 nan 0.000 0.481 172 T N 5.274 119.798 114.554 -0.049 0.000 2.727 172 T HA 0.388 4.738 4.350 -0.000 0.000 0.298 172 T C -2.850 171.868 174.700 0.030 0.000 0.942 172 T CA -1.320 60.740 62.100 -0.067 0.000 0.997 172 T CB 1.060 69.903 68.868 -0.041 0.000 0.917 172 T HN 0.045 nan 8.240 nan 0.000 0.487 173 P HA 0.122 nan 4.420 nan 0.000 0.275 173 P C -0.974 176.130 177.300 -0.328 0.000 1.227 173 P CA -0.586 62.123 63.100 -0.653 0.000 0.781 173 P CB 0.296 31.273 31.700 -1.205 0.000 0.906 174 Y N 3.944 124.049 120.300 -0.325 0.000 2.404 174 Y HA 0.366 4.916 4.550 -0.000 0.000 0.344 174 Y C -0.617 175.266 175.900 -0.028 0.000 0.995 174 Y CA -0.464 57.570 58.100 -0.110 0.000 1.201 174 Y CB 0.431 38.891 38.460 -0.000 0.000 1.151 174 Y HN 0.056 nan 8.280 nan 0.000 0.517 175 V N 9.239 128.892 119.914 -0.436 0.000 2.320 175 V HA 0.303 4.423 4.120 -0.000 0.000 0.268 175 V C -2.120 173.748 176.094 -0.377 0.000 1.021 175 V CA -1.513 60.639 62.300 -0.247 0.000 0.813 175 V CB 0.359 32.126 31.823 -0.094 0.000 1.054 175 V HN 0.726 nan 8.190 nan 0.000 0.444 176 P HA 0.303 nan 4.420 nan 0.000 0.274 176 P C -0.402 176.715 177.300 -0.306 0.000 1.231 176 P CA -0.207 62.601 63.100 -0.486 0.000 0.790 176 P CB 1.635 33.035 31.700 -0.500 0.000 0.951 177 E N 0.771 120.730 120.200 -0.401 0.000 2.277 177 E HA 0.401 4.751 4.350 -0.000 0.000 0.274 177 E C -1.247 174.840 176.600 -0.855 0.000 1.022 177 E CA -0.535 55.631 56.400 -0.391 0.000 0.853 177 E CB 0.479 30.037 29.700 -0.238 0.000 1.086 177 E HN 0.264 nan 8.360 nan 0.000 0.397 178 F N 1.767 121.115 119.950 -1.004 0.000 2.529 178 F HA 0.173 4.700 4.527 -0.000 0.000 0.320 178 F C 0.340 175.647 175.800 -0.821 0.000 1.118 178 F CA -0.820 56.600 58.000 -0.966 0.000 0.915 178 F CB 1.663 39.972 39.000 -1.152 0.000 1.161 178 F HN 0.411 nan 8.300 nan 0.000 0.445 179 E N 1.777 121.815 120.200 -0.271 0.000 2.652 179 E HA 0.199 4.549 4.350 -0.000 0.000 0.255 179 E C 1.048 177.582 176.600 -0.110 0.000 0.952 179 E CA 1.427 57.727 56.400 -0.166 0.000 0.947 179 E CB 0.229 29.859 29.700 -0.117 0.000 0.912 179 E HN 0.975 nan 8.360 nan 0.000 0.489 180 G N 4.610 113.396 108.800 -0.023 0.000 2.195 180 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.224 180 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.224 180 G C 0.546 175.601 174.900 0.258 0.000 0.990 180 G CA 0.117 45.268 45.100 0.085 0.000 0.639 180 G HN 0.563 nan 8.290 nan 0.000 0.514 181 F N 2.433 122.413 119.950 0.051 0.000 2.192 181 F HA -0.071 4.456 4.527 0.000 0.000 0.301 181 F C 2.702 178.563 175.800 0.102 0.000 1.079 181 F CA 1.687 59.725 58.000 0.064 0.000 1.303 181 F CB -0.299 38.724 39.000 0.039 0.000 1.024 181 F HN 0.565 nan 8.300 nan 0.000 0.494 182 E N 0.626 120.981 120.200 0.259 0.000 2.409 182 E HA -0.186 4.164 4.350 -0.000 0.000 0.198 182 E C 1.371 178.053 176.600 0.137 0.000 1.024 182 E CA 1.009 57.505 56.400 0.159 0.000 0.861 182 E CB -0.453 29.308 29.700 0.103 0.000 0.788 182 E HN 0.395 nan 8.360 nan 0.000 0.521 183 K N -0.405 120.096 120.400 0.169 0.000 2.365 183 K HA 0.150 4.470 4.320 -0.000 0.000 0.195 183 K C 0.483 177.179 176.600 0.159 0.000 1.079 183 K CA -0.449 55.918 56.287 0.133 0.000 0.979 183 K CB 0.165 32.730 32.500 0.110 0.000 0.929 183 K HN -0.036 nan 8.250 nan 0.000 0.523 184 F N 1.324 121.317 119.950 0.072 0.000 2.628 184 F HA 0.011 4.538 4.527 -0.000 0.000 0.362 184 F C 1.310 177.123 175.800 0.022 0.000 1.148 184 F CA 0.539 58.569 58.000 0.050 0.000 1.352 184 F CB 0.920 39.945 39.000 0.042 0.000 1.081 184 F HN 0.073 nan 8.300 nan 0.000 0.605 185 G N 3.207 111.546 108.800 -0.768 0.000 2.939 185 G HA2 0.317 4.277 3.960 -0.000 0.000 0.216 185 G HA3 0.317 4.277 3.960 -0.000 0.000 0.216 185 G C 0.462 175.069 174.900 -0.488 0.000 1.125 185 G CA 0.344 45.161 45.100 -0.470 0.000 0.766 185 G HN 1.018 nan 8.290 nan 0.000 0.541 186 G N -0.385 107.861 108.800 -0.924 0.000 2.511 186 G HA2 0.479 4.439 3.960 -0.000 0.000 0.316 186 G HA3 0.479 4.439 3.960 -0.000 0.000 0.316 186 G C -0.373 174.667 174.900 0.234 0.000 1.210 186 G CA -0.906 44.077 45.100 -0.195 0.000 0.969 186 G HN 0.231 nan 8.290 nan 0.000 0.492 187 R N -0.504 120.137 120.500 0.235 0.000 2.489 187 R HA 0.196 4.536 4.340 -0.000 0.000 0.287 187 R C -0.340 176.057 176.300 0.160 0.000 1.053 187 R CA 0.129 56.347 56.100 0.196 0.000 1.036 187 R CB 0.082 30.510 30.300 0.213 0.000 0.966 187 R HN 0.345 nan 8.270 nan 0.000 0.432 188 I N 6.923 127.515 120.570 0.037 0.000 2.404 188 I HA 0.356 4.526 4.170 -0.000 0.000 0.293 188 I C -0.331 175.752 176.117 -0.057 0.000 0.992 188 I CA -0.856 60.357 61.300 -0.146 0.000 1.149 188 I CB 1.425 39.184 38.000 -0.401 0.000 1.315 188 I HN 0.518 nan 8.210 nan 0.000 0.446 189 L N 2.719 123.912 121.223 -0.051 0.000 2.469 189 L HA 0.619 4.959 4.340 -0.000 0.000 0.256 189 L C -0.896 176.004 176.870 0.051 0.000 1.006 189 L CA -0.906 53.964 54.840 0.049 0.000 0.832 189 L CB 2.184 44.322 42.059 0.132 0.000 1.421 189 L HN 0.495 nan 8.230 nan 0.000 0.410 190 H N 0.919 120.013 119.070 0.039 0.000 2.482 190 H HA 0.413 4.969 4.556 -0.000 0.000 0.344 190 H C 0.862 176.250 175.328 0.100 0.000 1.151 190 H CA 0.438 56.509 56.048 0.038 0.000 1.300 190 H CB 2.407 32.193 29.762 0.041 0.000 1.494 190 H HN 0.967 nan 8.280 nan 0.000 0.542 191 A N 3.453 126.080 122.820 -0.322 0.000 2.009 191 A HA -0.321 3.999 4.320 -0.000 0.000 0.222 191 A C 2.065 179.871 177.584 0.369 0.000 1.175 191 A CA 2.321 54.343 52.037 -0.025 0.000 0.651 191 A CB -1.114 17.805 19.000 -0.134 0.000 0.815 191 A HN 0.955 nan 8.150 nan 0.000 0.459 192 H N 0.080 119.478 119.070 0.546 0.000 2.422 192 H HA -0.095 4.461 4.556 0.000 0.000 0.298 192 H C 0.740 176.253 175.328 0.309 0.000 1.098 192 H CA 1.855 58.197 56.048 0.490 0.000 1.315 192 H CB 0.015 30.068 29.762 0.485 0.000 1.382 192 H HN 0.487 nan 8.280 nan 0.000 0.523 193 D N -0.479 120.075 120.400 0.257 0.000 2.349 193 D HA -0.040 4.600 4.640 -0.000 0.000 0.214 193 D C -0.224 176.190 176.300 0.190 0.000 1.063 193 D CA -0.118 53.961 54.000 0.132 0.000 0.847 193 D CB -0.293 40.613 40.800 0.176 0.000 0.933 193 D HN 0.262 nan 8.370 nan 0.000 0.513 194 F N 2.397 122.416 119.950 0.115 0.000 2.504 194 F HA 0.134 4.661 4.527 -0.000 0.000 0.369 194 F C 1.100 177.001 175.800 0.167 0.000 1.082 194 F CA -0.012 58.064 58.000 0.128 0.000 1.216 194 F CB 0.698 39.719 39.000 0.034 0.000 1.108 194 F HN -0.340 nan 8.300 nan 0.000 0.554 195 R N 2.329 122.545 120.500 -0.473 0.000 2.450 195 R HA 0.146 4.486 4.340 -0.000 0.000 0.149 195 R C -0.594 175.414 176.300 -0.487 0.000 1.895 195 R CA 0.001 55.927 56.100 -0.290 0.000 1.488 195 R CB -0.620 29.640 30.300 -0.068 0.000 1.316 195 R HN 0.524 nan 8.270 nan 0.000 0.474 196 D N 1.150 121.300 120.400 -0.417 0.000 2.359 196 D HA 0.303 4.943 4.640 -0.000 0.000 0.230 196 D C 0.621 176.739 176.300 -0.303 0.000 1.118 196 D CA -0.048 53.726 54.000 -0.376 0.000 0.844 196 D CB 1.904 42.584 40.800 -0.199 0.000 1.059 196 D HN 0.266 nan 8.370 nan 0.000 0.493 197 A N 4.506 127.239 122.820 -0.146 0.000 2.032 197 A HA -0.173 4.147 4.320 -0.000 0.000 0.221 197 A C 2.273 179.981 177.584 0.207 0.000 1.165 197 A CA 0.982 53.153 52.037 0.223 0.000 0.645 197 A CB -0.410 18.785 19.000 0.325 0.000 0.807 197 A HN 0.756 nan 8.150 nan 0.000 0.453 198 L N -0.327 120.961 121.223 0.107 0.000 2.187 198 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 198 L C 2.571 179.414 176.870 -0.045 0.000 1.100 198 L CA 1.768 56.655 54.840 0.078 0.000 0.765 198 L CB -0.573 41.535 42.059 0.081 0.000 0.904 198 L HN 0.759 nan 8.230 nan 0.000 0.437 199 E N 0.341 120.405 120.200 -0.227 0.000 2.333 199 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 199 E C 1.067 177.317 176.600 -0.584 0.000 1.007 199 E CA 1.151 57.272 56.400 -0.465 0.000 0.845 199 E CB -0.053 29.243 29.700 -0.673 0.000 0.766 199 E HN 0.494 nan 8.360 nan 0.000 0.507 200 F N 1.145 121.143 119.950 0.079 0.000 2.668 200 F HA 0.322 4.849 4.527 -0.000 0.000 0.301 200 F C 0.528 176.367 175.800 0.065 0.000 1.106 200 F CA -0.589 57.457 58.000 0.076 0.000 1.289 200 F CB 0.274 39.334 39.000 0.100 0.000 1.006 200 F HN -0.188 nan 8.300 nan 0.000 0.535 201 K N 1.629 122.118 120.400 0.147 0.000 2.412 201 K HA -0.013 4.307 4.320 -0.000 0.000 0.281 201 K C 0.092 176.743 176.600 0.086 0.000 1.027 201 K CA 0.464 56.818 56.287 0.111 0.000 0.989 201 K CB 0.183 32.727 32.500 0.073 0.000 0.935 201 K HN 0.225 nan 8.250 nan 0.000 0.475 202 D N 1.850 122.296 120.400 0.078 0.000 2.945 202 D HA -0.166 4.474 4.640 -0.000 0.000 0.225 202 D C -0.846 175.497 176.300 0.071 0.000 1.158 202 D CA 1.192 55.228 54.000 0.060 0.000 0.805 202 D CB -0.647 40.177 40.800 0.040 0.000 1.098 202 D HN 0.567 nan 8.370 nan 0.000 0.426 203 K N -0.487 119.972 120.400 0.100 0.000 2.340 203 K HA 0.537 4.857 4.320 -0.000 0.000 0.244 203 K C -0.195 176.450 176.600 0.074 0.000 0.973 203 K CA -0.593 55.758 56.287 0.107 0.000 0.828 203 K CB 1.648 34.258 32.500 0.183 0.000 1.226 203 K HN -0.191 nan 8.250 nan 0.000 0.437 204 T N 1.127 115.714 114.554 0.055 0.000 2.767 204 T HA 0.325 4.675 4.350 -0.000 0.000 0.288 204 T C -0.550 174.136 174.700 -0.024 0.000 0.963 204 T CA -0.638 61.467 62.100 0.009 0.000 1.019 204 T CB 0.872 69.750 68.868 0.018 0.000 0.923 204 T HN 0.121 nan 8.240 nan 0.000 0.468 205 V N 4.638 124.479 119.914 -0.122 0.000 2.407 205 V HA 0.367 4.487 4.120 -0.000 0.000 0.291 205 V C -0.340 175.595 176.094 -0.265 0.000 1.018 205 V CA -0.950 61.212 62.300 -0.231 0.000 0.842 205 V CB 1.543 33.145 31.823 -0.368 0.000 0.996 205 V HN 0.715 nan 8.190 nan 0.000 0.426 206 L N 7.030 128.121 121.223 -0.220 0.000 2.305 206 L HA 0.566 4.906 4.340 -0.000 0.000 0.281 206 L C -0.654 176.047 176.870 -0.281 0.000 1.085 206 L CA 0.356 55.073 54.840 -0.206 0.000 0.813 206 L CB 0.826 42.798 42.059 -0.144 0.000 1.157 206 L HN 0.556 nan 8.230 nan 0.000 0.436 207 L N 6.350 127.408 121.223 -0.275 0.000 2.345 207 L HA 0.459 4.799 4.340 -0.000 0.000 0.274 207 L C -0.707 176.058 176.870 -0.176 0.000 0.999 207 L CA -0.813 53.860 54.840 -0.278 0.000 0.849 207 L CB 1.667 43.519 42.059 -0.346 0.000 1.220 207 L HN 0.292 nan 8.230 nan 0.000 0.422 208 V N 2.795 122.613 119.914 -0.160 0.000 2.455 208 V HA 0.843 4.963 4.120 -0.000 0.000 0.273 208 V C 0.776 176.850 176.094 -0.034 0.000 1.045 208 V CA 0.039 62.280 62.300 -0.098 0.000 0.976 208 V CB 0.489 32.242 31.823 -0.118 0.000 0.993 208 V HN 0.993 nan 8.190 nan 0.000 0.475 209 G N 3.879 112.696 108.800 0.029 0.000 2.357 209 G HA2 0.228 4.188 3.960 -0.000 0.000 0.643 209 G HA3 0.228 4.188 3.960 -0.000 0.000 0.643 209 G C -0.284 174.673 174.900 0.094 0.000 1.358 209 G CA -0.202 44.942 45.100 0.073 0.000 0.986 209 G HN 1.456 nan 8.290 nan 0.000 0.620 210 S N -1.296 114.471 115.700 0.111 0.000 2.977 210 S HA 0.718 5.188 4.470 -0.000 0.000 0.250 210 S C 0.285 174.928 174.600 0.071 0.000 1.005 210 S CA 0.903 59.172 58.200 0.114 0.000 1.081 210 S CB 0.614 63.896 63.200 0.137 0.000 1.018 210 S HN 1.671 nan 8.310 nan 0.000 0.539 211 S N -0.590 115.145 115.700 0.059 0.000 2.921 211 S HA 0.628 5.098 4.470 -0.000 0.000 0.315 211 S C 0.521 175.137 174.600 0.026 0.000 1.087 211 S CA -0.531 57.656 58.200 -0.022 0.000 0.877 211 S CB 0.058 63.261 63.200 0.006 0.000 1.340 211 S HN 0.253 nan 8.310 nan 0.000 0.622 212 Y N 1.374 121.733 120.300 0.098 0.000 2.102 212 Y HA -0.143 4.407 4.550 0.000 0.000 0.280 212 Y C 3.024 179.002 175.900 0.130 0.000 1.178 212 Y CA 2.005 60.172 58.100 0.112 0.000 1.146 212 Y CB -0.955 37.547 38.460 0.070 0.000 0.968 212 Y HN 0.404 nan 8.280 nan 0.000 0.504 213 S N -0.296 115.562 115.700 0.265 0.000 2.370 213 S HA -0.251 4.219 4.470 -0.000 0.000 0.226 213 S C 2.342 176.992 174.600 0.083 0.000 1.033 213 S CA 1.014 59.322 58.200 0.181 0.000 1.011 213 S CB -0.758 62.521 63.200 0.131 0.000 0.852 213 S HN 0.537 nan 8.310 nan 0.000 0.457 214 A N 1.687 124.545 122.820 0.064 0.000 1.841 214 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 214 A C 1.929 179.577 177.584 0.107 0.000 1.199 214 A CA 1.787 53.836 52.037 0.019 0.000 0.621 214 A CB -0.911 18.115 19.000 0.044 0.000 0.835 214 A HN 0.568 nan 8.150 nan 0.000 0.445 215 E N -0.764 119.569 120.200 0.222 0.000 2.055 215 E HA -0.314 4.036 4.350 -0.000 0.000 0.209 215 E C 1.817 178.641 176.600 0.373 0.000 1.036 215 E CA 1.858 58.474 56.400 0.361 0.000 0.849 215 E CB -0.311 29.588 29.700 0.331 0.000 0.767 215 E HN 0.715 nan 8.360 nan 0.000 0.461 216 D N -0.306 120.283 120.400 0.315 0.000 2.194 216 D HA -0.020 4.620 4.640 -0.000 0.000 0.204 216 D C 1.854 178.291 176.300 0.228 0.000 0.964 216 D CA 0.524 54.737 54.000 0.355 0.000 0.846 216 D CB 0.129 41.197 40.800 0.446 0.000 0.962 216 D HN 0.089 nan 8.370 nan 0.000 0.490 217 I N -0.122 120.438 120.570 -0.017 0.000 2.353 217 I HA -0.037 4.133 4.170 -0.000 0.000 0.248 217 I C 2.405 178.325 176.117 -0.328 0.000 1.119 217 I CA 0.883 61.923 61.300 -0.434 0.000 1.417 217 I CB -0.403 37.092 38.000 -0.841 0.000 1.078 217 I HN 0.084 nan 8.210 nan 0.000 0.421 218 G N 0.447 109.104 108.800 -0.239 0.000 2.480 218 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 218 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 218 G C 1.732 176.637 174.900 0.009 0.000 1.200 218 G CA 1.075 45.897 45.100 -0.463 0.000 0.782 218 G HN 0.351 nan 8.290 nan 0.000 0.554 219 S N 0.313 116.317 115.700 0.507 0.000 2.372 219 S HA -0.245 4.225 4.470 -0.000 0.000 0.227 219 S C 2.366 177.370 174.600 0.674 0.000 1.044 219 S CA 1.916 60.559 58.200 0.737 0.000 1.050 219 S CB -0.338 63.251 63.200 0.648 0.000 0.901 219 S HN 0.413 nan 8.310 nan 0.000 0.447 220 Q N 0.108 120.207 119.800 0.499 0.000 2.079 220 Q HA -0.027 4.313 4.340 -0.000 0.000 0.200 220 Q C 2.388 178.656 176.000 0.446 0.000 0.974 220 Q CA 1.331 57.443 55.803 0.515 0.000 0.840 220 Q CB -0.649 28.362 28.738 0.455 0.000 0.898 220 Q HN 0.582 nan 8.270 nan 0.000 0.430 221 C N -0.589 118.879 119.300 0.280 0.000 2.432 221 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 221 C C 2.360 177.500 174.990 0.249 0.000 1.249 221 C CA 0.836 59.997 59.018 0.238 0.000 1.725 221 C CB -1.148 26.600 27.740 0.013 0.000 2.028 221 C HN 0.646 nan 8.230 nan 0.000 0.477 222 Y N 2.311 122.688 120.300 0.129 0.000 2.030 222 Y HA -0.279 4.271 4.550 0.000 0.000 0.274 222 Y C 2.551 178.533 175.900 0.136 0.000 1.153 222 Y CA 2.392 60.588 58.100 0.160 0.000 1.115 222 Y CB -0.834 37.805 38.460 0.299 0.000 0.969 222 Y HN 0.251 nan 8.280 nan 0.000 0.488 223 K N -1.094 119.290 120.400 -0.027 0.000 2.144 223 K HA -0.269 4.051 4.320 -0.000 0.000 0.209 223 K C 0.956 177.278 176.600 -0.463 0.000 1.047 223 K CA 2.148 58.214 56.287 -0.369 0.000 0.927 223 K CB -0.515 31.788 32.500 -0.328 0.000 0.716 223 K HN 0.523 nan 8.250 nan 0.000 0.454 224 Y N -0.691 119.510 120.300 -0.165 0.000 2.607 224 Y HA 0.273 4.823 4.550 -0.000 0.000 0.266 224 Y C 0.763 176.617 175.900 -0.076 0.000 1.178 224 Y CA 0.133 58.149 58.100 -0.141 0.000 1.226 224 Y CB 1.255 39.658 38.460 -0.096 0.000 1.144 224 Y HN 0.261 nan 8.280 nan 0.000 0.528 225 G N 0.252 109.042 108.800 -0.017 0.000 2.215 225 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.198 225 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.198 225 G C 0.062 174.995 174.900 0.055 0.000 1.047 225 G CA -0.266 44.824 45.100 -0.017 0.000 0.747 225 G HN 0.575 nan 8.290 nan 0.000 0.495 226 A N -0.067 122.810 122.820 0.094 0.000 2.388 226 A HA 0.701 5.021 4.320 -0.000 0.000 0.257 226 A C 1.425 179.061 177.584 0.086 0.000 1.095 226 A CA 0.961 53.062 52.037 0.107 0.000 0.791 226 A CB 0.594 19.655 19.000 0.102 0.000 1.029 226 A HN 0.646 nan 8.150 nan 0.000 0.489 227 K N 0.671 121.113 120.400 0.071 0.000 2.026 227 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 227 K C 0.519 177.156 176.600 0.062 0.000 1.048 227 K CA 1.846 58.170 56.287 0.062 0.000 0.929 227 K CB -0.058 32.472 32.500 0.049 0.000 0.713 227 K HN 0.660 nan 8.250 nan 0.000 0.439 228 K N -0.242 120.176 120.400 0.031 0.000 2.562 228 K HA 0.331 4.651 4.320 -0.000 0.000 0.267 228 K C -1.922 174.617 176.600 -0.103 0.000 0.938 228 K CA -0.638 55.649 56.287 -0.000 0.000 0.840 228 K CB 1.322 33.825 32.500 0.004 0.000 1.390 228 K HN 0.009 nan 8.250 nan 0.000 0.428 229 L N 4.881 125.994 121.223 -0.184 0.000 2.385 229 L HA 0.610 4.950 4.340 -0.000 0.000 0.273 229 L C -0.868 175.737 176.870 -0.442 0.000 0.990 229 L CA -0.927 53.629 54.840 -0.474 0.000 0.821 229 L CB 1.903 43.380 42.059 -0.969 0.000 1.279 229 L HN 0.512 nan 8.230 nan 0.000 0.412 230 I N 1.520 121.844 120.570 -0.410 0.000 2.439 230 I HA 0.327 4.497 4.170 -0.000 0.000 0.285 230 I C -0.310 175.652 176.117 -0.259 0.000 1.021 230 I CA -0.231 60.911 61.300 -0.263 0.000 1.091 230 I CB 2.010 39.913 38.000 -0.162 0.000 1.242 230 I HN 0.496 nan 8.210 nan 0.000 0.439 231 S N 4.643 120.248 115.700 -0.158 0.000 2.554 231 S HA 0.608 5.078 4.470 -0.000 0.000 0.278 231 S C -0.237 174.372 174.600 0.014 0.000 1.242 231 S CA -0.721 57.446 58.200 -0.055 0.000 1.051 231 S CB 1.331 64.567 63.200 0.060 0.000 0.986 231 S HN 0.798 nan 8.310 nan 0.000 0.502 232 C N 1.596 120.925 119.300 0.048 0.000 2.712 232 C HA 0.918 5.378 4.460 -0.000 0.000 0.308 232 C C -1.101 173.954 174.990 0.109 0.000 1.201 232 C CA -1.334 57.725 59.018 0.067 0.000 1.554 232 C CB -0.369 27.433 27.740 0.103 0.000 2.117 232 C HN 0.910 nan 8.230 nan 0.000 0.480 233 Y N 0.263 120.596 120.300 0.054 0.000 2.446 233 Y HA 0.706 5.256 4.550 -0.000 0.000 0.345 233 Y C 1.098 177.044 175.900 0.078 0.000 0.984 233 Y CA -1.299 56.837 58.100 0.060 0.000 1.058 233 Y CB 0.763 39.252 38.460 0.049 0.000 1.220 233 Y HN 0.834 nan 8.280 nan 0.000 0.455 234 R N 0.583 121.196 120.500 0.188 0.000 2.055 234 R HA -0.070 4.270 4.340 -0.000 0.000 0.228 234 R C 1.253 177.660 176.300 0.177 0.000 1.143 234 R CA 2.501 58.683 56.100 0.138 0.000 0.945 234 R CB -0.371 30.021 30.300 0.153 0.000 0.841 234 R HN 1.047 nan 8.270 nan 0.000 0.429 235 T N -2.423 112.279 114.554 0.246 0.000 3.053 235 T HA 0.414 4.764 4.350 -0.000 0.000 0.236 235 T C 0.609 175.483 174.700 0.290 0.000 0.996 235 T CA 0.189 62.420 62.100 0.218 0.000 1.185 235 T CB 0.172 69.116 68.868 0.127 0.000 0.892 235 T HN 0.236 nan 8.240 nan 0.000 0.432 236 A N 2.291 125.227 122.820 0.194 0.000 2.454 236 A HA 0.803 5.123 4.320 -0.000 0.000 0.302 236 A C -3.042 174.254 177.584 -0.480 0.000 1.079 236 A CA -2.147 49.838 52.037 -0.086 0.000 0.731 236 A CB 1.191 20.141 19.000 -0.084 0.000 1.299 236 A HN 0.252 nan 8.150 nan 0.000 0.413 237 P HA 0.276 nan 4.420 nan 0.000 0.278 237 P C 0.887 177.965 177.300 -0.371 0.000 1.238 237 P CA -0.370 62.144 63.100 -0.976 0.000 0.794 237 P CB 0.615 31.769 31.700 -0.910 0.000 0.955 238 M N 1.338 120.849 119.600 -0.148 0.000 2.088 238 M HA -0.176 4.304 4.480 -0.000 0.000 0.256 238 M C 1.534 177.621 176.300 -0.355 0.000 1.071 238 M CA 2.933 58.193 55.300 -0.067 0.000 1.097 238 M CB -0.973 31.805 32.600 0.297 0.000 1.315 238 M HN 0.802 nan 8.290 nan 0.000 0.406 239 G N -2.381 106.232 108.800 -0.311 0.000 2.218 239 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 239 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 239 G C -0.185 174.357 174.900 -0.597 0.000 0.994 239 G CA -0.308 44.507 45.100 -0.476 0.000 0.637 239 G HN 0.367 nan 8.290 nan 0.000 0.505 240 Y N 1.513 121.495 120.300 -0.530 0.000 2.298 240 Y HA 0.548 5.098 4.550 0.000 0.000 0.329 240 Y C 1.108 176.346 175.900 -1.103 0.000 1.293 240 Y CA -0.588 56.966 58.100 -0.910 0.000 1.388 240 Y CB 0.576 38.241 38.460 -1.325 0.000 1.309 240 Y HN -0.096 nan 8.280 nan 0.000 0.544 241 K N 2.321 122.321 120.400 -0.667 0.000 2.250 241 K HA 0.089 4.409 4.320 -0.000 0.000 0.285 241 K C -1.372 174.839 176.600 -0.648 0.000 1.097 241 K CA -0.074 55.902 56.287 -0.519 0.000 0.913 241 K CB -0.241 32.092 32.500 -0.280 0.000 1.179 241 K HN 0.590 nan 8.250 nan 0.000 0.462 242 W N 4.046 125.133 121.300 -0.354 0.000 2.202 242 W HA 0.159 4.819 4.660 -0.000 0.000 0.332 242 W C -1.244 175.097 176.519 -0.298 0.000 1.263 242 W CA -1.666 55.347 57.345 -0.553 0.000 1.223 242 W CB -0.265 28.593 29.460 -1.002 0.000 1.128 242 W HN 0.425 nan 8.180 nan 0.000 0.573 243 P HA -0.215 nan 4.420 nan 0.000 0.271 243 P C 0.945 178.299 177.300 0.090 0.000 1.228 243 P CA 0.299 63.382 63.100 -0.030 0.000 0.797 243 P CB 0.642 32.185 31.700 -0.261 0.000 0.914 244 E N 2.084 122.344 120.200 0.101 0.000 2.114 244 E HA -0.270 4.080 4.350 -0.000 0.000 0.199 244 E C 0.540 177.225 176.600 0.141 0.000 1.008 244 E CA 1.825 58.291 56.400 0.110 0.000 0.810 244 E CB -0.529 29.231 29.700 0.101 0.000 0.739 244 E HN 0.545 nan 8.360 nan 0.000 0.456 245 N N -0.236 118.576 118.700 0.187 0.000 2.575 245 N HA -0.004 4.736 4.740 -0.000 0.000 0.275 245 N C -1.061 174.583 175.510 0.224 0.000 1.202 245 N CA -0.285 52.873 53.050 0.180 0.000 0.945 245 N CB -0.534 38.057 38.487 0.174 0.000 1.247 245 N HN 0.155 nan 8.380 nan 0.000 0.510 246 W N 2.060 123.362 121.300 0.003 0.000 3.216 246 W HA 0.369 5.029 4.660 -0.000 0.000 0.335 246 W C -1.819 174.676 176.519 -0.039 0.000 1.077 246 W CA -0.976 56.337 57.345 -0.054 0.000 1.252 246 W CB 1.020 30.435 29.460 -0.075 0.000 1.312 246 W HN -0.019 nan 8.180 nan 0.000 0.446 247 D N 3.509 124.099 120.400 0.318 0.000 2.228 247 D HA 0.311 4.951 4.640 -0.000 0.000 0.247 247 D C -0.690 175.713 176.300 0.171 0.000 0.995 247 D CA -0.503 53.608 54.000 0.184 0.000 0.903 247 D CB 2.320 43.135 40.800 0.026 0.000 1.205 247 D HN 0.260 nan 8.370 nan 0.000 0.459 248 E N 0.800 121.081 120.200 0.136 0.000 2.166 248 E HA 0.376 4.726 4.350 -0.000 0.000 0.275 248 E C -0.179 176.483 176.600 0.104 0.000 0.941 248 E CA -0.649 55.834 56.400 0.138 0.000 0.784 248 E CB 2.094 31.913 29.700 0.199 0.000 1.115 248 E HN 0.387 nan 8.360 nan 0.000 0.399 249 R N 1.794 122.318 120.500 0.040 0.000 2.836 249 R HA 0.617 4.957 4.340 -0.000 0.000 0.269 249 R C -2.954 173.254 176.300 -0.152 0.000 1.010 249 R CA -2.250 53.814 56.100 -0.059 0.000 0.930 249 R CB 0.932 31.000 30.300 -0.387 0.000 1.218 249 R HN 0.130 nan 8.270 nan 0.000 0.473 250 P HA 0.004 nan 4.420 nan 0.000 0.274 250 P C -0.706 176.396 177.300 -0.330 0.000 1.260 250 P CA -0.516 62.115 63.100 -0.780 0.000 0.793 250 P CB 0.373 31.837 31.700 -0.393 0.000 1.048 251 N N 0.138 118.645 118.700 -0.322 0.000 2.353 251 N HA -0.036 4.704 4.740 -0.000 0.000 0.248 251 N C -0.348 175.177 175.510 0.025 0.000 1.240 251 N CA 0.035 53.028 53.050 -0.095 0.000 0.862 251 N CB -0.302 38.164 38.487 -0.035 0.000 1.086 251 N HN 0.258 nan 8.380 nan 0.000 0.453 252 L N 3.576 124.743 121.223 -0.094 0.000 2.514 252 L HA 0.003 4.343 4.340 -0.000 0.000 0.280 252 L C 1.138 177.867 176.870 -0.234 0.000 1.223 252 L CA 0.479 55.068 54.840 -0.419 0.000 0.864 252 L CB 0.592 42.186 42.059 -0.775 0.000 1.118 252 L HN 0.507 nan 8.230 nan 0.000 0.494 253 V N 1.752 121.536 119.914 -0.216 0.000 3.250 253 V HA 0.460 4.580 4.120 -0.000 0.000 0.240 253 V C 0.452 176.520 176.094 -0.043 0.000 1.275 253 V CA 0.449 62.728 62.300 -0.034 0.000 1.206 253 V CB -0.325 31.489 31.823 -0.014 0.000 0.976 253 V HN 0.983 nan 8.190 nan 0.000 0.467 254 R N -0.893 119.536 120.500 -0.118 0.000 2.747 254 R HA 0.837 5.177 4.340 -0.000 0.000 0.272 254 R C -2.281 173.980 176.300 -0.064 0.000 1.032 254 R CA -0.509 55.526 56.100 -0.109 0.000 0.896 254 R CB 2.215 32.425 30.300 -0.150 0.000 1.253 254 R HN -0.002 nan 8.270 nan 0.000 0.461 255 V N 0.073 119.979 119.914 -0.013 0.000 3.114 255 V HA 0.423 4.543 4.120 -0.000 0.000 0.308 255 V C -1.138 175.053 176.094 0.161 0.000 1.168 255 V CA -0.602 61.773 62.300 0.125 0.000 1.015 255 V CB 2.254 34.154 31.823 0.129 0.000 1.050 255 V HN 0.866 nan 8.190 nan 0.000 0.433 256 D N 0.596 121.176 120.400 0.300 0.000 2.650 256 D HA 0.312 4.952 4.640 -0.000 0.000 0.255 256 D C 0.840 177.298 176.300 0.264 0.000 1.135 256 D CA -0.197 53.951 54.000 0.246 0.000 1.099 256 D CB 2.699 43.724 40.800 0.376 0.000 1.273 256 D HN 0.502 nan 8.370 nan 0.000 0.628 257 T N -0.138 114.505 114.554 0.149 0.000 2.849 257 T HA -0.158 4.192 4.350 -0.000 0.000 0.270 257 T C 0.932 175.611 174.700 -0.035 0.000 1.066 257 T CA 1.556 63.688 62.100 0.053 0.000 1.130 257 T CB -0.031 68.847 68.868 0.017 0.000 0.864 257 T HN 0.529 nan 8.240 nan 0.000 0.481 258 E N -1.205 119.048 120.200 0.088 0.000 2.671 258 E HA 0.148 4.498 4.350 -0.000 0.000 0.204 258 E C -0.497 176.231 176.600 0.214 0.000 0.940 258 E CA -0.406 56.024 56.400 0.050 0.000 1.328 258 E CB 0.421 30.109 29.700 -0.021 0.000 1.214 258 E HN 0.210 nan 8.360 nan 0.000 0.624 259 N N 1.277 120.144 118.700 0.278 0.000 2.265 259 N HA 0.603 5.343 4.740 -0.000 0.000 0.300 259 N C -1.166 174.448 175.510 0.173 0.000 1.148 259 N CA -0.451 52.702 53.050 0.170 0.000 0.772 259 N CB 2.148 40.655 38.487 0.033 0.000 1.434 259 N HN 0.157 nan 8.380 nan 0.000 0.481 260 A N 0.939 123.723 122.820 -0.060 0.000 2.340 260 A HA 0.742 5.062 4.320 -0.000 0.000 0.331 260 A C -1.633 175.657 177.584 -0.490 0.000 1.140 260 A CA -0.435 51.472 52.037 -0.217 0.000 0.801 260 A CB 0.600 19.382 19.000 -0.363 0.000 1.234 260 A HN 0.595 nan 8.150 nan 0.000 0.469 261 Y N 0.195 120.145 120.300 -0.583 0.000 2.391 261 Y HA 0.632 5.182 4.550 0.000 0.000 0.341 261 Y C -0.630 174.919 175.900 -0.585 0.000 0.965 261 Y CA -0.738 57.144 58.100 -0.363 0.000 1.067 261 Y CB 1.646 40.016 38.460 -0.150 0.000 1.199 261 Y HN 0.605 nan 8.280 nan 0.000 0.450 262 F N -0.385 119.589 119.950 0.040 0.000 2.594 262 F HA 0.642 5.169 4.527 -0.000 0.000 0.335 262 F C 1.206 177.000 175.800 -0.010 0.000 1.058 262 F CA -1.169 56.816 58.000 -0.025 0.000 0.981 262 F CB 1.347 40.302 39.000 -0.075 0.000 1.289 262 F HN 0.546 nan 8.300 nan 0.000 0.490 263 A N -0.077 122.834 122.820 0.153 0.000 2.125 263 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 263 A C 1.721 179.348 177.584 0.071 0.000 1.156 263 A CA 1.552 53.633 52.037 0.074 0.000 0.671 263 A CB -0.795 18.219 19.000 0.022 0.000 0.794 263 A HN 0.834 nan 8.150 nan 0.000 0.459 264 D N -0.651 119.800 120.400 0.086 0.000 2.154 264 D HA -0.122 4.518 4.640 -0.000 0.000 0.190 264 D C 1.740 178.083 176.300 0.072 0.000 1.003 264 D CA 2.591 56.627 54.000 0.061 0.000 0.849 264 D CB -0.305 40.521 40.800 0.043 0.000 0.942 264 D HN 0.704 nan 8.370 nan 0.000 0.446 265 G N -1.354 107.512 108.800 0.111 0.000 2.213 265 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.226 265 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.226 265 G C 0.478 175.449 174.900 0.119 0.000 0.992 265 G CA 0.757 45.921 45.100 0.107 0.000 0.632 265 G HN 0.668 nan 8.290 nan 0.000 0.511 266 S N -0.513 115.261 115.700 0.125 0.000 2.634 266 S HA 0.791 5.261 4.470 -0.000 0.000 0.261 266 S C 0.142 174.817 174.600 0.123 0.000 1.271 266 S CA 0.537 58.791 58.200 0.089 0.000 0.985 266 S CB 2.027 65.229 63.200 0.004 0.000 0.968 266 S HN 1.042 nan 8.310 nan 0.000 0.568 267 S N 0.128 115.839 115.700 0.020 0.000 2.533 267 S HA 0.576 5.046 4.470 -0.000 0.000 0.271 267 S C -1.697 172.869 174.600 -0.056 0.000 1.143 267 S CA -0.693 57.419 58.200 -0.146 0.000 0.891 267 S CB 1.465 64.495 63.200 -0.283 0.000 1.105 267 S HN 0.728 nan 8.310 nan 0.000 0.468 268 E N 1.476 121.648 120.200 -0.047 0.000 2.352 268 E HA 0.220 4.570 4.350 -0.000 0.000 0.280 268 E C -1.312 175.290 176.600 0.003 0.000 0.930 268 E CA -0.749 55.654 56.400 0.004 0.000 0.765 268 E CB 2.299 32.038 29.700 0.065 0.000 1.219 268 E HN 0.492 nan 8.360 nan 0.000 0.434 269 K N 1.334 121.743 120.400 0.016 0.000 2.368 269 K HA 0.315 4.635 4.320 -0.000 0.000 0.282 269 K C -0.867 175.778 176.600 0.075 0.000 1.035 269 K CA -0.092 56.223 56.287 0.047 0.000 0.973 269 K CB 0.609 33.129 32.500 0.033 0.000 0.957 269 K HN 0.158 nan 8.250 nan 0.000 0.474 270 V N 4.104 124.100 119.914 0.137 0.000 2.709 270 V HA 0.127 4.247 4.120 -0.000 0.000 0.308 270 V C -0.178 176.064 176.094 0.246 0.000 1.062 270 V CA -0.699 61.702 62.300 0.167 0.000 0.901 270 V CB 1.937 33.854 31.823 0.157 0.000 1.003 270 V HN 0.934 nan 8.190 nan 0.000 0.425 271 D N 2.350 122.861 120.400 0.185 0.000 2.301 271 D HA 0.354 4.994 4.640 -0.000 0.000 0.206 271 D C 0.444 176.912 176.300 0.280 0.000 0.979 271 D CA 1.084 55.192 54.000 0.179 0.000 0.874 271 D CB 1.297 42.178 40.800 0.135 0.000 0.968 271 D HN 0.663 nan 8.370 nan 0.000 0.510 272 A N 0.409 123.380 122.820 0.251 0.000 2.555 272 A HA 0.571 4.891 4.320 -0.000 0.000 0.297 272 A C -1.381 176.154 177.584 -0.081 0.000 1.060 272 A CA -0.604 51.538 52.037 0.175 0.000 0.710 272 A CB 1.002 20.115 19.000 0.189 0.000 1.282 272 A HN -0.002 nan 8.150 nan 0.000 0.399 273 I N 2.199 122.653 120.570 -0.193 0.000 2.404 273 I HA 0.479 4.649 4.170 -0.000 0.000 0.293 273 I C -0.701 175.244 176.117 -0.287 0.000 0.992 273 I CA -0.441 60.663 61.300 -0.326 0.000 1.149 273 I CB 1.762 39.458 38.000 -0.506 0.000 1.315 273 I HN 0.491 nan 8.210 nan 0.000 0.446 274 I N 6.856 127.240 120.570 -0.309 0.000 2.382 274 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 274 I C -0.467 175.495 176.117 -0.259 0.000 1.002 274 I CA -0.553 60.574 61.300 -0.288 0.000 1.135 274 I CB 1.429 39.188 38.000 -0.401 0.000 1.288 274 I HN 0.341 nan 8.210 nan 0.000 0.448 275 L N 6.216 127.309 121.223 -0.216 0.000 2.325 275 L HA 0.195 4.535 4.340 -0.000 0.000 0.284 275 L C -0.139 176.472 176.870 -0.431 0.000 1.089 275 L CA -0.176 54.543 54.840 -0.202 0.000 0.836 275 L CB 0.416 42.451 42.059 -0.040 0.000 1.184 275 L HN 0.730 nan 8.230 nan 0.000 0.444 276 C N 1.234 120.366 119.300 -0.280 0.000 2.438 276 C HA 0.163 4.623 4.460 -0.000 0.000 0.366 276 C C 1.658 176.586 174.990 -0.103 0.000 1.390 276 C CA -0.446 58.416 59.018 -0.259 0.000 1.725 276 C CB -1.397 26.252 27.740 -0.152 0.000 2.664 276 C HN 0.861 nan 8.230 nan 0.000 0.578 277 T N -1.948 112.558 114.554 -0.081 0.000 3.145 277 T HA 0.488 4.838 4.350 -0.000 0.000 0.255 277 T C 1.094 175.964 174.700 0.284 0.000 1.039 277 T CA 0.624 62.818 62.100 0.157 0.000 0.928 277 T CB 0.286 69.269 68.868 0.191 0.000 1.029 277 T HN 1.026 nan 8.240 nan 0.000 0.554 278 G N 0.909 109.802 108.800 0.155 0.000 2.615 278 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.218 278 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.218 278 G C -1.104 173.733 174.900 -0.105 0.000 1.339 278 G CA -0.764 44.429 45.100 0.156 0.000 0.884 278 G HN 0.434 nan 8.290 nan 0.000 0.559 279 Y N -0.676 119.844 120.300 0.367 0.000 2.638 279 Y HA 0.723 5.273 4.550 0.000 0.000 0.339 279 Y C 0.826 176.832 175.900 0.177 0.000 1.084 279 Y CA -0.539 57.706 58.100 0.242 0.000 1.068 279 Y CB 1.768 40.380 38.460 0.253 0.000 1.294 279 Y HN 0.819 nan 8.280 nan 0.000 0.480 280 I N -1.621 119.098 120.570 0.248 0.000 2.603 280 I HA 0.579 4.749 4.170 -0.000 0.000 0.300 280 I C -1.114 175.057 176.117 0.089 0.000 1.017 280 I CA -1.068 60.329 61.300 0.160 0.000 1.098 280 I CB 1.760 39.813 38.000 0.088 0.000 1.279 280 I HN 0.513 nan 8.210 nan 0.000 0.437 281 H N 3.459 122.505 119.070 -0.040 0.000 2.878 281 H HA 0.333 4.889 4.556 0.000 0.000 0.290 281 H C -1.022 174.140 175.328 -0.276 0.000 1.065 281 H CA 0.573 56.505 56.048 -0.193 0.000 1.477 281 H CB -0.145 29.568 29.762 -0.082 0.000 1.484 281 H HN 0.534 nan 8.280 nan 0.000 0.504 282 H N 3.665 122.355 119.070 -0.635 0.000 2.823 282 H HA 0.275 4.831 4.556 -0.000 0.000 0.332 282 H C -1.610 173.279 175.328 -0.732 0.000 0.980 282 H CA -1.233 54.537 56.048 -0.463 0.000 1.286 282 H CB 0.064 29.689 29.762 -0.230 0.000 1.541 282 H HN 0.445 nan 8.280 nan 0.000 0.521 283 F N 7.221 126.875 119.950 -0.493 0.000 2.564 283 F HA 0.295 4.822 4.527 -0.000 0.000 0.361 283 F C -1.773 173.485 175.800 -0.903 0.000 1.161 283 F CA -1.945 55.565 58.000 -0.816 0.000 1.198 283 F CB 1.619 40.198 39.000 -0.701 0.000 1.424 283 F HN 0.478 nan 8.300 nan 0.000 0.517 284 P HA -0.109 nan 4.420 nan 0.000 0.237 284 P C 0.842 178.069 177.300 -0.121 0.000 1.178 284 P CA 0.867 63.748 63.100 -0.366 0.000 0.766 284 P CB -0.301 31.255 31.700 -0.239 0.000 0.876 285 F N -2.569 117.402 119.950 0.034 0.000 2.693 285 F HA 0.420 4.947 4.527 0.000 0.000 0.303 285 F C 0.203 176.109 175.800 0.177 0.000 1.097 285 F CA -0.849 57.216 58.000 0.107 0.000 1.330 285 F CB -0.505 38.530 39.000 0.058 0.000 1.067 285 F HN -0.322 nan 8.300 nan 0.000 0.565 286 L N 1.657 122.831 121.223 -0.082 0.000 2.346 286 L HA 0.445 4.785 4.340 -0.000 0.000 0.274 286 L C -0.447 176.423 176.870 -0.000 0.000 1.007 286 L CA -1.151 53.648 54.840 -0.069 0.000 0.818 286 L CB 1.203 43.078 42.059 -0.306 0.000 1.284 286 L HN -0.013 nan 8.230 nan 0.000 0.424 287 N N 0.867 119.595 118.700 0.046 0.000 2.379 287 N HA 0.128 4.868 4.740 -0.000 0.000 0.260 287 N C 0.404 175.912 175.510 -0.003 0.000 1.254 287 N CA -0.493 52.594 53.050 0.061 0.000 0.958 287 N CB 0.604 39.163 38.487 0.120 0.000 1.208 287 N HN 0.447 nan 8.380 nan 0.000 0.532 288 D N -0.111 120.308 120.400 0.031 0.000 2.311 288 D HA -0.148 4.492 4.640 -0.000 0.000 0.212 288 D C 1.062 177.415 176.300 0.087 0.000 0.972 288 D CA 0.869 54.898 54.000 0.047 0.000 0.887 288 D CB -0.126 40.709 40.800 0.057 0.000 0.915 288 D HN 0.579 nan 8.370 nan 0.000 0.497 289 D N -0.058 120.387 120.400 0.076 0.000 2.264 289 D HA -0.142 4.498 4.640 -0.000 0.000 0.208 289 D C 1.733 178.161 176.300 0.214 0.000 0.966 289 D CA 0.618 54.698 54.000 0.134 0.000 0.864 289 D CB -0.255 40.608 40.800 0.104 0.000 0.933 289 D HN 0.299 nan 8.370 nan 0.000 0.499 290 L N -1.161 120.000 121.223 -0.105 0.000 2.878 290 L HA 0.228 4.568 4.340 -0.000 0.000 0.253 290 L C 1.105 177.295 176.870 -1.133 0.000 1.135 290 L CA -0.490 53.911 54.840 -0.731 0.000 0.943 290 L CB 0.666 42.166 42.059 -0.931 0.000 1.307 290 L HN -0.186 nan 8.230 nan 0.000 0.545 291 R N 1.991 122.171 120.500 -0.533 0.000 2.248 291 R HA 0.233 4.573 4.340 -0.000 0.000 0.328 291 R C -0.497 175.566 176.300 -0.395 0.000 1.067 291 R CA -0.529 55.307 56.100 -0.441 0.000 0.924 291 R CB 0.718 30.926 30.300 -0.152 0.000 1.013 291 R HN -0.045 nan 8.270 nan 0.000 0.454 292 L N 5.721 126.582 121.223 -0.604 0.000 2.410 292 L HA 0.202 4.542 4.340 -0.000 0.000 0.273 292 L C -1.144 175.713 176.870 -0.022 0.000 1.144 292 L CA 0.299 54.923 54.840 -0.360 0.000 0.863 292 L CB 1.330 42.892 42.059 -0.828 0.000 1.140 292 L HN 0.359 nan 8.230 nan 0.000 0.463 293 V N 5.352 125.282 119.914 0.026 0.000 2.376 293 V HA 0.662 4.782 4.120 -0.000 0.000 0.287 293 V C 0.037 176.084 176.094 -0.079 0.000 1.015 293 V CA -0.264 62.044 62.300 0.014 0.000 0.834 293 V CB 1.158 33.007 31.823 0.043 0.000 1.001 293 V HN 0.940 nan 8.190 nan 0.000 0.428 294 T N 3.808 118.248 114.554 -0.189 0.000 2.840 294 T HA 0.365 4.715 4.350 -0.000 0.000 0.317 294 T C -1.134 173.387 174.700 -0.298 0.000 1.401 294 T CA -0.736 61.201 62.100 -0.273 0.000 1.028 294 T CB 1.661 70.298 68.868 -0.384 0.000 1.317 294 T HN 0.787 nan 8.240 nan 0.000 0.495 295 N N 2.273 120.864 118.700 -0.182 0.000 2.463 295 N HA 0.214 4.954 4.740 -0.000 0.000 0.270 295 N C -0.342 175.114 175.510 -0.091 0.000 1.205 295 N CA -0.492 52.500 53.050 -0.097 0.000 0.974 295 N CB 0.242 38.699 38.487 -0.049 0.000 1.197 295 N HN 0.588 nan 8.380 nan 0.000 0.504 296 N N -0.094 118.653 118.700 0.079 0.000 2.438 296 N HA 0.068 4.808 4.740 -0.000 0.000 0.267 296 N C -0.651 174.952 175.510 0.154 0.000 1.222 296 N CA -0.082 53.083 53.050 0.192 0.000 0.930 296 N CB 0.041 38.746 38.487 0.362 0.000 1.083 296 N HN 0.704 nan 8.380 nan 0.000 0.476 297 R N 1.875 122.450 120.500 0.126 0.000 2.728 297 R HA 0.256 4.596 4.340 -0.000 0.000 0.274 297 R C -0.144 176.274 176.300 0.196 0.000 1.030 297 R CA -0.869 55.322 56.100 0.151 0.000 0.876 297 R CB 0.180 30.535 30.300 0.092 0.000 1.259 297 R HN 0.251 nan 8.270 nan 0.000 0.468 298 L N -0.413 120.970 121.223 0.267 0.000 2.217 298 L HA 0.141 4.481 4.340 -0.000 0.000 0.211 298 L C 0.487 177.621 176.870 0.440 0.000 1.107 298 L CA 0.985 56.056 54.840 0.385 0.000 0.783 298 L CB 0.013 42.345 42.059 0.454 0.000 0.919 298 L HN 0.455 nan 8.230 nan 0.000 0.442 299 W N 1.986 123.349 121.300 0.104 0.000 2.237 299 W HA 0.304 4.964 4.660 -0.000 0.000 0.289 299 W C -2.767 173.757 176.519 0.009 0.000 0.988 299 W CA -1.934 55.449 57.345 0.063 0.000 1.671 299 W CB 1.089 30.654 29.460 0.176 0.000 1.746 299 W HN -0.176 nan 8.180 nan 0.000 0.380 300 P HA -0.024 nan 4.420 nan 0.000 0.267 300 P C -0.220 176.814 177.300 -0.443 0.000 1.200 300 P CA 0.069 62.969 63.100 -0.334 0.000 0.772 300 P CB 0.983 32.470 31.700 -0.355 0.000 0.855 301 L N 3.292 124.399 121.223 -0.192 0.000 2.399 301 L HA 0.291 4.631 4.340 -0.000 0.000 0.266 301 L C 0.924 177.723 176.870 -0.119 0.000 1.114 301 L CA 0.499 55.281 54.840 -0.096 0.000 0.804 301 L CB -0.426 41.636 42.059 0.005 0.000 1.146 301 L HN 0.497 nan 8.230 nan 0.000 0.451 302 N N 0.509 119.152 118.700 -0.095 0.000 2.997 302 N HA -0.167 4.573 4.740 -0.000 0.000 0.214 302 N C -1.234 174.217 175.510 -0.098 0.000 0.904 302 N CA 0.823 53.765 53.050 -0.179 0.000 1.021 302 N CB -1.084 37.196 38.487 -0.345 0.000 1.040 302 N HN 0.374 nan 8.380 nan 0.000 0.573 303 L N 1.244 122.426 121.223 -0.068 0.000 2.294 303 L HA 0.417 4.757 4.340 -0.000 0.000 0.283 303 L C -0.193 176.714 176.870 0.061 0.000 1.015 303 L CA -0.901 53.944 54.840 0.007 0.000 0.831 303 L CB 0.686 42.665 42.059 -0.134 0.000 1.217 303 L HN 0.082 nan 8.230 nan 0.000 0.420 304 Y N 5.443 125.794 120.300 0.084 0.000 2.465 304 Y HA 0.065 4.615 4.550 -0.000 0.000 0.331 304 Y C 0.844 176.846 175.900 0.170 0.000 1.102 304 Y CA -0.406 57.787 58.100 0.155 0.000 1.358 304 Y CB 0.405 38.968 38.460 0.170 0.000 1.213 304 Y HN 0.520 nan 8.280 nan 0.000 0.525 305 K N 4.064 124.208 120.400 -0.427 0.000 3.088 305 K HA -0.230 4.090 4.320 -0.000 0.000 0.273 305 K C 0.928 177.507 176.600 -0.034 0.000 1.111 305 K CA 1.019 57.088 56.287 -0.363 0.000 0.803 305 K CB -2.038 29.978 32.500 -0.808 0.000 1.226 305 K HN 1.417 nan 8.250 nan 0.000 0.485 306 G N -0.826 107.833 108.800 -0.235 0.000 2.175 306 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.265 306 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.265 306 G C 0.603 175.476 174.900 -0.044 0.000 0.979 306 G CA 1.428 46.240 45.100 -0.481 0.000 0.663 306 G HN 1.015 nan 8.290 nan 0.000 0.533 307 V N -3.748 116.257 119.914 0.152 0.000 3.305 307 V HA 0.532 4.652 4.120 -0.000 0.000 0.247 307 V C 0.912 177.284 176.094 0.464 0.000 1.426 307 V CA 0.856 63.358 62.300 0.337 0.000 1.162 307 V CB 0.607 32.666 31.823 0.393 0.000 0.961 307 V HN 0.524 nan 8.190 nan 0.000 0.449 308 V N 2.627 122.816 119.914 0.459 0.000 2.461 308 V HA 0.230 4.350 4.120 -0.000 0.000 0.275 308 V C -0.051 176.240 176.094 0.328 0.000 1.047 308 V CA -0.445 62.074 62.300 0.364 0.000 0.955 308 V CB 0.976 33.051 31.823 0.421 0.000 0.988 308 V HN 0.648 nan 8.190 nan 0.000 0.471 309 W N 4.897 126.232 121.300 0.060 0.000 2.446 309 W HA 0.140 4.800 4.660 -0.000 0.000 0.316 309 W C 0.801 177.333 176.519 0.022 0.000 1.376 309 W CA -0.387 57.016 57.345 0.096 0.000 1.300 309 W CB 0.658 30.209 29.460 0.153 0.000 1.351 309 W HN 0.815 nan 8.180 nan 0.000 0.530 310 E N 2.266 122.228 120.200 -0.397 0.000 2.150 310 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 310 E C 1.153 177.503 176.600 -0.417 0.000 0.985 310 E CA 1.270 57.469 56.400 -0.335 0.000 0.814 310 E CB 0.277 29.816 29.700 -0.267 0.000 0.752 310 E HN 0.455 nan 8.360 nan 0.000 0.466 311 D N -0.008 119.940 120.400 -0.754 0.000 2.323 311 D HA -0.033 4.607 4.640 -0.000 0.000 0.209 311 D C 0.316 176.488 176.300 -0.214 0.000 0.973 311 D CA 0.629 54.357 54.000 -0.453 0.000 0.874 311 D CB 0.196 40.727 40.800 -0.448 0.000 0.930 311 D HN -0.020 nan 8.370 nan 0.000 0.521 312 N N -0.026 118.602 118.700 -0.120 0.000 2.839 312 N HA 0.062 4.802 4.740 -0.000 0.000 0.230 312 N C -2.581 172.964 175.510 0.058 0.000 1.388 312 N CA -1.084 51.964 53.050 -0.003 0.000 0.747 312 N CB 1.439 39.931 38.487 0.008 0.000 1.411 312 N HN -0.222 nan 8.380 nan 0.000 0.556 313 P HA 0.009 nan 4.420 nan 0.000 0.251 313 P C 0.184 177.414 177.300 -0.116 0.000 1.251 313 P CA 0.578 63.640 63.100 -0.063 0.000 0.763 313 P CB 0.080 31.779 31.700 -0.002 0.000 1.067 314 K N -1.365 119.050 120.400 0.026 0.000 2.374 314 K HA 0.148 4.468 4.320 -0.000 0.000 0.196 314 K C 0.166 176.841 176.600 0.125 0.000 1.023 314 K CA -0.085 56.363 56.287 0.269 0.000 1.103 314 K CB 0.127 32.809 32.500 0.303 0.000 0.848 314 K HN 0.140 nan 8.250 nan 0.000 0.528 315 F N 0.939 120.690 119.950 -0.333 0.000 2.458 315 F HA 0.413 4.940 4.527 0.000 0.000 0.336 315 F C -0.823 174.610 175.800 -0.612 0.000 1.114 315 F CA -1.114 56.631 58.000 -0.425 0.000 0.987 315 F CB 0.859 39.679 39.000 -0.300 0.000 1.130 315 F HN -0.242 nan 8.300 nan 0.000 0.458 316 F N 4.205 123.915 119.950 -0.401 0.000 2.577 316 F HA 0.530 5.057 4.527 0.000 0.000 0.318 316 F C -1.347 174.227 175.800 -0.376 0.000 1.065 316 F CA -1.092 56.809 58.000 -0.164 0.000 0.929 316 F CB 1.605 40.530 39.000 -0.125 0.000 1.237 316 F HN 0.255 nan 8.300 nan 0.000 0.468 317 Y N 2.557 122.967 120.300 0.184 0.000 2.391 317 Y HA 0.587 5.137 4.550 -0.000 0.000 0.341 317 Y C -0.603 175.368 175.900 0.118 0.000 0.965 317 Y CA -0.979 57.176 58.100 0.091 0.000 1.067 317 Y CB 1.618 40.132 38.460 0.090 0.000 1.199 317 Y HN 0.202 nan 8.280 nan 0.000 0.450 318 I N 2.294 122.999 120.570 0.225 0.000 2.441 318 I HA 0.356 4.526 4.170 -0.000 0.000 0.295 318 I C 0.895 177.096 176.117 0.140 0.000 0.994 318 I CA -0.684 60.717 61.300 0.169 0.000 1.144 318 I CB 1.166 39.207 38.000 0.068 0.000 1.314 318 I HN 0.895 nan 8.210 nan 0.000 0.445 319 G N 5.814 114.736 108.800 0.204 0.000 2.249 319 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.273 319 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.273 319 G C 0.691 175.774 174.900 0.305 0.000 1.036 319 G CA -0.002 45.222 45.100 0.206 0.000 0.824 319 G HN 0.481 nan 8.290 nan 0.000 0.504 320 M N -0.973 118.789 119.600 0.269 0.000 2.556 320 M HA 0.179 4.659 4.480 -0.000 0.000 0.245 320 M C 1.343 177.633 176.300 -0.016 0.000 1.128 320 M CA 0.653 56.056 55.300 0.172 0.000 1.069 320 M CB -0.281 32.391 32.600 0.120 0.000 1.469 320 M HN 0.396 nan 8.290 nan 0.000 0.494 321 Q N 0.892 120.788 119.800 0.161 0.000 2.417 321 Q HA 0.107 4.447 4.340 -0.000 0.000 0.241 321 Q C -0.140 176.064 176.000 0.340 0.000 1.008 321 Q CA 0.129 56.036 55.803 0.173 0.000 0.901 321 Q CB 0.382 29.258 28.738 0.229 0.000 1.259 321 Q HN 0.051 nan 8.270 nan 0.000 0.489 322 D N 0.529 121.130 120.400 0.335 0.000 2.382 322 D HA -0.001 4.639 4.640 -0.000 0.000 0.240 322 D C -0.920 175.644 176.300 0.440 0.000 1.146 322 D CA 0.254 54.532 54.000 0.463 0.000 0.897 322 D CB 0.646 41.673 40.800 0.379 0.000 1.197 322 D HN 0.270 nan 8.370 nan 0.000 0.432 323 Q N 2.199 122.228 119.800 0.382 0.000 2.333 323 Q HA 0.338 4.678 4.340 -0.000 0.000 0.265 323 Q C -0.303 175.696 176.000 -0.002 0.000 0.989 323 Q CA -0.582 55.399 55.803 0.296 0.000 0.842 323 Q CB 1.719 30.687 28.738 0.383 0.000 1.262 323 Q HN 0.637 nan 8.270 nan 0.000 0.451 324 W N 0.622 122.053 121.300 0.218 0.000 3.203 324 W HA 0.171 4.831 4.660 -0.000 0.000 0.255 324 W C -0.018 176.479 176.519 -0.038 0.000 0.959 324 W CA -0.088 57.235 57.345 -0.038 0.000 2.066 324 W CB -0.003 29.343 29.460 -0.189 0.000 1.143 324 W HN 0.531 nan 8.180 nan 0.000 0.595 325 Y N 1.999 122.473 120.300 0.291 0.000 2.546 325 Y HA 0.063 4.613 4.550 -0.000 0.000 0.351 325 Y C 1.535 177.459 175.900 0.040 0.000 1.266 325 Y CA 0.939 59.183 58.100 0.239 0.000 1.487 325 Y CB 0.420 39.019 38.460 0.230 0.000 1.365 325 Y HN -0.009 nan 8.280 nan 0.000 0.642 326 S N -0.584 115.097 115.700 -0.031 0.000 5.026 326 S HA 0.093 4.563 4.470 -0.000 0.000 0.144 326 S C 1.246 175.263 174.600 -0.970 0.000 1.017 326 S CA -0.197 57.726 58.200 -0.461 0.000 1.275 326 S CB -0.229 62.858 63.200 -0.189 0.000 2.035 326 S HN 0.340 nan 8.310 nan 0.000 0.769 327 F N 3.368 122.992 119.950 -0.544 0.000 2.043 327 F HA -0.066 4.461 4.527 -0.000 0.000 0.297 327 F C 2.581 178.292 175.800 -0.148 0.000 1.118 327 F CA 1.231 59.079 58.000 -0.254 0.000 1.202 327 F CB -1.813 37.071 39.000 -0.193 0.000 0.965 327 F HN 0.441 nan 8.300 nan 0.000 0.482 328 N N -0.010 118.746 118.700 0.094 0.000 2.171 328 N HA -0.315 4.425 4.740 -0.000 0.000 0.200 328 N C 1.958 177.473 175.510 0.009 0.000 0.991 328 N CA 2.252 55.353 53.050 0.085 0.000 0.906 328 N CB -0.348 38.246 38.487 0.178 0.000 1.060 328 N HN 0.329 nan 8.380 nan 0.000 0.510 329 M N -0.348 119.209 119.600 -0.072 0.000 2.193 329 M HA -0.083 4.397 4.480 -0.000 0.000 0.265 329 M C 1.428 177.775 176.300 0.078 0.000 1.071 329 M CA 1.131 56.406 55.300 -0.042 0.000 1.140 329 M CB -0.028 32.590 32.600 0.029 0.000 1.369 329 M HN -0.003 nan 8.290 nan 0.000 0.423 330 F N 1.380 121.440 119.950 0.182 0.000 2.120 330 F HA -0.237 4.290 4.527 -0.000 0.000 0.300 330 F C 1.972 177.822 175.800 0.082 0.000 1.095 330 F CA 1.116 59.214 58.000 0.163 0.000 1.249 330 F CB -1.812 37.321 39.000 0.222 0.000 0.995 330 F HN 0.230 nan 8.300 nan 0.000 0.480 331 D N 0.289 120.791 120.400 0.170 0.000 2.092 331 D HA -0.142 4.498 4.640 -0.000 0.000 0.193 331 D C 2.408 178.538 176.300 -0.285 0.000 0.994 331 D CA 1.687 55.652 54.000 -0.057 0.000 0.828 331 D CB -0.758 39.812 40.800 -0.384 0.000 0.963 331 D HN 0.201 nan 8.370 nan 0.000 0.450 332 A N 0.510 123.060 122.820 -0.450 0.000 1.940 332 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 332 A C 2.101 179.618 177.584 -0.112 0.000 1.176 332 A CA 1.630 53.414 52.037 -0.421 0.000 0.631 332 A CB -0.577 18.204 19.000 -0.366 0.000 0.814 332 A HN 0.255 nan 8.150 nan 0.000 0.446 333 Q N -0.820 118.979 119.800 -0.001 0.000 2.020 333 Q HA -0.029 4.311 4.340 -0.000 0.000 0.198 333 Q C 2.518 178.600 176.000 0.137 0.000 0.974 333 Q CA 1.246 57.120 55.803 0.118 0.000 0.829 333 Q CB -0.382 28.477 28.738 0.201 0.000 0.894 333 Q HN 0.659 nan 8.270 nan 0.000 0.433 334 A N 0.726 123.621 122.820 0.124 0.000 1.908 334 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 334 A C 1.773 179.321 177.584 -0.061 0.000 1.181 334 A CA 1.062 53.107 52.037 0.013 0.000 0.627 334 A CB -1.087 17.945 19.000 0.054 0.000 0.818 334 A HN 0.563 nan 8.150 nan 0.000 0.445 335 W N -1.595 119.585 121.300 -0.200 0.000 2.363 335 W HA -0.194 4.466 4.660 -0.000 0.000 0.296 335 W C 2.193 178.609 176.519 -0.171 0.000 1.212 335 W CA 1.568 58.797 57.345 -0.192 0.000 1.260 335 W CB -0.397 29.007 29.460 -0.093 0.000 1.131 335 W HN 0.620 nan 8.180 nan 0.000 0.530 336 Y N 1.114 121.423 120.300 0.015 0.000 2.133 336 Y HA -0.136 4.414 4.550 -0.000 0.000 0.287 336 Y C 2.465 178.285 175.900 -0.133 0.000 1.134 336 Y CA 2.398 60.475 58.100 -0.038 0.000 1.133 336 Y CB -1.006 37.436 38.460 -0.030 0.000 0.987 336 Y HN -0.141 nan 8.280 nan 0.000 0.502 337 A N 1.421 124.058 122.820 -0.305 0.000 1.903 337 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 337 A C 2.325 179.444 177.584 -0.775 0.000 1.191 337 A CA 2.673 54.329 52.037 -0.636 0.000 0.638 337 A CB -0.974 17.681 19.000 -0.574 0.000 0.823 337 A HN 0.689 nan 8.150 nan 0.000 0.451 338 R N -0.625 119.452 120.500 -0.705 0.000 2.092 338 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 338 R C 1.296 177.250 176.300 -0.577 0.000 1.119 338 R CA 1.896 57.469 56.100 -0.879 0.000 0.970 338 R CB -0.632 28.811 30.300 -1.428 0.000 0.864 338 R HN 0.309 nan 8.270 nan 0.000 0.440 339 D N 0.408 120.532 120.400 -0.459 0.000 2.178 339 D HA -0.133 4.507 4.640 -0.000 0.000 0.202 339 D C 1.942 178.071 176.300 -0.286 0.000 0.974 339 D CA 1.420 55.240 54.000 -0.300 0.000 0.841 339 D CB -0.031 40.664 40.800 -0.175 0.000 0.953 339 D HN 0.222 nan 8.370 nan 0.000 0.478 340 V N -0.037 119.629 119.914 -0.413 0.000 2.379 340 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 340 V C 2.088 178.049 176.094 -0.222 0.000 1.044 340 V CA 1.077 63.217 62.300 -0.267 0.000 1.036 340 V CB -0.449 31.244 31.823 -0.218 0.000 0.664 340 V HN 0.114 nan 8.190 nan 0.000 0.453 341 I N -0.001 120.329 120.570 -0.400 0.000 2.208 341 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 341 I C 2.610 178.544 176.117 -0.306 0.000 1.097 341 I CA 2.375 63.347 61.300 -0.546 0.000 1.363 341 I CB -0.222 37.427 38.000 -0.585 0.000 1.051 341 I HN 0.299 nan 8.210 nan 0.000 0.413 342 M N -0.040 119.448 119.600 -0.186 0.000 2.659 342 M HA 0.086 4.566 4.480 -0.000 0.000 0.243 342 M C 1.434 177.705 176.300 -0.047 0.000 1.111 342 M CA 0.855 56.107 55.300 -0.081 0.000 1.070 342 M CB -0.047 32.510 32.600 -0.072 0.000 1.525 342 M HN 0.504 nan 8.290 nan 0.000 0.517 343 G N 1.037 109.807 108.800 -0.050 0.000 2.162 343 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 343 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 343 G C 0.933 175.831 174.900 -0.003 0.000 0.976 343 G CA 0.501 45.600 45.100 -0.002 0.000 0.655 343 G HN 0.474 nan 8.290 nan 0.000 0.533 344 R N -0.810 119.672 120.500 -0.030 0.000 2.193 344 R HA 0.320 4.660 4.340 -0.000 0.000 0.213 344 R C 0.834 177.140 176.300 0.010 0.000 1.055 344 R CA 0.728 56.821 56.100 -0.012 0.000 0.995 344 R CB 0.138 30.421 30.300 -0.028 0.000 0.893 344 R HN 0.428 nan 8.270 nan 0.000 0.459 345 L N 2.567 123.788 121.223 -0.002 0.000 2.462 345 L HA 0.366 4.706 4.340 -0.000 0.000 0.255 345 L C -2.347 174.567 176.870 0.073 0.000 1.076 345 L CA -2.119 52.751 54.840 0.050 0.000 0.920 345 L CB 1.701 43.795 42.059 0.058 0.000 1.214 345 L HN -0.143 nan 8.230 nan 0.000 0.472 346 P HA 0.077 nan 4.420 nan 0.000 0.268 346 P C -0.587 176.787 177.300 0.124 0.000 1.205 346 P CA -0.436 62.718 63.100 0.091 0.000 0.771 346 P CB 1.074 32.819 31.700 0.075 0.000 0.858 347 L N 5.042 126.334 121.223 0.115 0.000 2.395 347 L HA 0.374 4.714 4.340 -0.000 0.000 0.269 347 L C -1.175 175.709 176.870 0.022 0.000 1.133 347 L CA -1.686 53.213 54.840 0.098 0.000 0.812 347 L CB -1.000 41.104 42.059 0.075 0.000 1.125 347 L HN 0.403 nan 8.230 nan 0.000 0.452 348 P HA 0.220 nan 4.420 nan 0.000 0.286 348 P C -0.453 176.793 177.300 -0.089 0.000 1.293 348 P CA -0.540 62.524 63.100 -0.060 0.000 0.770 348 P CB 0.270 31.920 31.700 -0.083 0.000 1.206 349 S N -1.032 114.632 115.700 -0.061 0.000 2.587 349 S HA 0.037 4.507 4.470 -0.000 0.000 0.260 349 S C 1.290 175.834 174.600 -0.093 0.000 1.353 349 S CA -0.189 57.978 58.200 -0.056 0.000 0.995 349 S CB 0.350 63.532 63.200 -0.031 0.000 0.912 349 S HN 0.535 nan 8.310 nan 0.000 0.568 350 K N 0.532 120.887 120.400 -0.075 0.000 2.147 350 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 350 K C 1.990 178.547 176.600 -0.071 0.000 1.049 350 K CA 1.613 57.847 56.287 -0.088 0.000 0.936 350 K CB -0.249 32.207 32.500 -0.073 0.000 0.722 350 K HN 0.781 nan 8.250 nan 0.000 0.446 351 E N 0.290 120.462 120.200 -0.046 0.000 2.106 351 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 351 E C 1.812 178.405 176.600 -0.013 0.000 0.984 351 E CA 1.231 57.617 56.400 -0.024 0.000 0.806 351 E CB 0.115 29.807 29.700 -0.013 0.000 0.750 351 E HN 0.396 nan 8.360 nan 0.000 0.458 352 E N 0.520 120.704 120.200 -0.027 0.000 2.072 352 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 352 E C 2.133 178.730 176.600 -0.005 0.000 0.985 352 E CA 0.928 57.324 56.400 -0.007 0.000 0.801 352 E CB -0.081 29.609 29.700 -0.016 0.000 0.750 352 E HN 0.249 nan 8.360 nan 0.000 0.452 353 M N 0.668 120.185 119.600 -0.138 0.000 2.082 353 M HA -0.234 4.246 4.480 -0.000 0.000 0.258 353 M C 2.330 178.699 176.300 0.116 0.000 1.069 353 M CA 1.546 56.743 55.300 -0.171 0.000 1.102 353 M CB -0.229 32.173 32.600 -0.331 0.000 1.336 353 M HN -0.103 nan 8.290 nan 0.000 0.404 354 K N 0.249 120.679 120.400 0.050 0.000 2.057 354 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 354 K C 1.901 178.572 176.600 0.118 0.000 1.049 354 K CA 1.553 57.886 56.287 0.076 0.000 0.931 354 K CB -0.392 32.118 32.500 0.017 0.000 0.714 354 K HN 0.326 nan 8.250 nan 0.000 0.440 355 A N 1.023 123.903 122.820 0.099 0.000 1.877 355 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 355 A C 2.097 179.775 177.584 0.156 0.000 1.186 355 A CA 2.065 54.163 52.037 0.101 0.000 0.620 355 A CB -0.777 18.265 19.000 0.070 0.000 0.822 355 A HN 0.467 nan 8.150 nan 0.000 0.443 356 D N -0.405 120.135 120.400 0.233 0.000 2.117 356 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 356 D C 1.964 178.520 176.300 0.426 0.000 0.987 356 D CA 1.644 55.848 54.000 0.340 0.000 0.829 356 D CB 0.078 41.180 40.800 0.503 0.000 0.961 356 D HN 0.359 nan 8.370 nan 0.000 0.460 357 S N 0.121 116.087 115.700 0.443 0.000 2.402 357 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 357 S C 1.888 176.743 174.600 0.425 0.000 1.021 357 S CA 0.712 59.249 58.200 0.561 0.000 0.974 357 S CB -0.127 63.373 63.200 0.499 0.000 0.800 357 S HN 0.380 nan 8.310 nan 0.000 0.484 358 M N 1.664 121.418 119.600 0.257 0.000 2.132 358 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 358 M C 2.131 178.479 176.300 0.080 0.000 1.065 358 M CA 1.579 56.973 55.300 0.157 0.000 1.122 358 M CB -0.381 32.279 32.600 0.101 0.000 1.365 358 M HN 0.327 nan 8.290 nan 0.000 0.411 359 A N 0.032 122.879 122.820 0.044 0.000 1.883 359 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 359 A C 1.685 179.120 177.584 -0.247 0.000 1.186 359 A CA 1.912 53.886 52.037 -0.105 0.000 0.624 359 A CB -1.582 17.333 19.000 -0.142 0.000 0.822 359 A HN 0.827 nan 8.150 nan 0.000 0.444 360 W N -0.530 120.584 121.300 -0.310 0.000 2.363 360 W HA -0.125 4.535 4.660 -0.000 0.000 0.296 360 W C 2.487 178.680 176.519 -0.544 0.000 1.212 360 W CA 1.643 58.593 57.345 -0.659 0.000 1.260 360 W CB -0.155 28.326 29.460 -1.633 0.000 1.131 360 W HN 0.354 nan 8.180 nan 0.000 0.530 361 R N 1.142 121.579 120.500 -0.105 0.000 2.073 361 R HA -0.108 4.232 4.340 -0.000 0.000 0.229 361 R C 1.679 177.979 176.300 -0.000 0.000 1.120 361 R CA 2.006 58.150 56.100 0.074 0.000 0.967 361 R CB -0.866 29.583 30.300 0.248 0.000 0.862 361 R HN 0.186 nan 8.270 nan 0.000 0.436 362 E N 0.162 120.344 120.200 -0.029 0.000 2.049 362 E HA -0.270 4.080 4.350 -0.000 0.000 0.198 362 E C 1.818 178.363 176.600 -0.091 0.000 1.007 362 E CA 2.000 58.368 56.400 -0.053 0.000 0.809 362 E CB -0.158 29.505 29.700 -0.062 0.000 0.749 362 E HN 0.154 nan 8.360 nan 0.000 0.450 363 K N 1.268 121.592 120.400 -0.128 0.000 2.063 363 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 363 K C 1.961 178.432 176.600 -0.215 0.000 1.048 363 K CA 1.657 57.863 56.287 -0.135 0.000 0.928 363 K CB -0.090 32.332 32.500 -0.129 0.000 0.713 363 K HN 0.082 nan 8.250 nan 0.000 0.442 364 E N 0.186 120.211 120.200 -0.292 0.000 2.118 364 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 364 E C 1.707 178.155 176.600 -0.253 0.000 0.992 364 E CA 1.331 57.431 56.400 -0.500 0.000 0.804 364 E CB -0.072 29.473 29.700 -0.259 0.000 0.741 364 E HN 0.401 nan 8.360 nan 0.000 0.458 365 L N 0.064 121.207 121.223 -0.133 0.000 2.395 365 L HA -0.064 4.276 4.340 -0.000 0.000 0.218 365 L C 2.451 179.272 176.870 -0.082 0.000 1.130 365 L CA 0.770 55.564 54.840 -0.077 0.000 0.826 365 L CB -0.112 41.923 42.059 -0.039 0.000 0.941 365 L HN 0.080 nan 8.230 nan 0.000 0.451 366 T N 0.182 114.673 114.554 -0.105 0.000 2.881 366 T HA -0.042 4.308 4.350 -0.000 0.000 0.270 366 T C 0.730 175.372 174.700 -0.096 0.000 1.068 366 T CA 0.507 62.551 62.100 -0.093 0.000 1.131 366 T CB -0.129 68.679 68.868 -0.099 0.000 0.871 366 T HN -0.118 nan 8.240 nan 0.000 0.479 367 L N 1.583 122.730 121.223 -0.127 0.000 2.410 367 L HA 0.137 4.477 4.340 -0.000 0.000 0.273 367 L C 1.100 177.924 176.870 -0.077 0.000 1.152 367 L CA 0.380 55.148 54.840 -0.119 0.000 0.855 367 L CB 0.777 42.740 42.059 -0.160 0.000 1.129 367 L HN -0.029 nan 8.230 nan 0.000 0.463 368 V N 0.174 120.043 119.914 -0.074 0.000 2.996 368 V HA 0.126 4.246 4.120 -0.000 0.000 0.235 368 V C 0.789 176.850 176.094 -0.055 0.000 1.205 368 V CA 0.759 63.027 62.300 -0.053 0.000 1.225 368 V CB 0.513 32.306 31.823 -0.051 0.000 0.995 368 V HN 0.854 nan 8.190 nan 0.000 0.484 369 T N -1.299 113.200 114.554 -0.091 0.000 2.907 369 T HA 0.682 5.032 4.350 -0.000 0.000 0.284 369 T C 1.282 175.875 174.700 -0.178 0.000 1.004 369 T CA 0.176 62.210 62.100 -0.109 0.000 1.063 369 T CB 1.934 70.727 68.868 -0.124 0.000 0.992 369 T HN 0.312 nan 8.240 nan 0.000 0.483 370 A N 1.436 124.174 122.820 -0.137 0.000 1.909 370 A HA -0.280 4.040 4.320 -0.000 0.000 0.221 370 A C 2.205 179.350 177.584 -0.732 0.000 1.223 370 A CA 2.494 54.375 52.037 -0.260 0.000 0.658 370 A CB -1.333 17.648 19.000 -0.032 0.000 0.831 370 A HN 1.052 nan 8.150 nan 0.000 0.462 371 E N -0.550 119.285 120.200 -0.608 0.000 2.085 371 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 371 E C 1.956 178.003 176.600 -0.922 0.000 0.994 371 E CA 1.500 57.316 56.400 -0.973 0.000 0.801 371 E CB -0.165 29.317 29.700 -0.364 0.000 0.743 371 E HN 0.784 nan 8.360 nan 0.000 0.453 372 E N -0.196 119.704 120.200 -0.500 0.000 2.153 372 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 372 E C 2.109 178.520 176.600 -0.314 0.000 0.988 372 E CA 1.196 57.408 56.400 -0.315 0.000 0.811 372 E CB -0.009 29.578 29.700 -0.188 0.000 0.746 372 E HN 0.355 nan 8.360 nan 0.000 0.466 373 M N -0.030 119.307 119.600 -0.437 0.000 2.062 373 M HA -0.161 4.319 4.480 -0.000 0.000 0.259 373 M C 2.348 178.439 176.300 -0.347 0.000 1.076 373 M CA 1.600 56.723 55.300 -0.296 0.000 1.122 373 M CB -0.493 32.002 32.600 -0.175 0.000 1.312 373 M HN 0.262 nan 8.290 nan 0.000 0.412 374 Y N -0.867 118.963 120.300 -0.783 0.000 2.403 374 Y HA -0.031 4.519 4.550 0.000 0.000 0.291 374 Y C 2.061 177.947 175.900 -0.024 0.000 1.143 374 Y CA 1.172 58.945 58.100 -0.545 0.000 1.257 374 Y CB -2.113 35.766 38.460 -0.969 0.000 0.984 374 Y HN 0.098 nan 8.280 nan 0.000 0.550 375 T N 0.087 114.589 114.554 -0.087 0.000 2.904 375 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 375 T C 1.427 176.210 174.700 0.139 0.000 1.059 375 T CA 1.454 63.609 62.100 0.090 0.000 1.137 375 T CB -0.592 68.253 68.868 -0.039 0.000 0.879 375 T HN 0.600 nan 8.240 nan 0.000 0.467 376 Y N 1.865 122.173 120.300 0.012 0.000 2.114 376 Y HA -0.186 4.364 4.550 0.000 0.000 0.284 376 Y C 2.738 178.772 175.900 0.223 0.000 1.143 376 Y CA 1.763 59.925 58.100 0.103 0.000 1.135 376 Y CB -0.424 38.085 38.460 0.080 0.000 0.980 376 Y HN 0.112 nan 8.280 nan 0.000 0.499 377 Q N -0.157 119.834 119.800 0.319 0.000 2.112 377 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 377 Q C 2.420 178.421 176.000 0.002 0.000 0.987 377 Q CA 2.072 58.039 55.803 0.273 0.000 0.858 377 Q CB -0.744 28.282 28.738 0.481 0.000 0.905 377 Q HN 0.666 nan 8.270 nan 0.000 0.420 378 G N 0.388 109.186 108.800 -0.002 0.000 2.440 378 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 378 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 378 G C 1.010 175.845 174.900 -0.108 0.000 1.154 378 G CA 1.117 46.125 45.100 -0.154 0.000 0.767 378 G HN 0.377 nan 8.290 nan 0.000 0.552 379 D N -0.797 119.597 120.400 -0.011 0.000 2.178 379 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 379 D C 1.934 178.287 176.300 0.087 0.000 0.974 379 D CA 0.677 54.687 54.000 0.018 0.000 0.841 379 D CB -0.194 40.620 40.800 0.024 0.000 0.953 379 D HN 0.386 nan 8.370 nan 0.000 0.478 380 Y N 1.837 122.076 120.300 -0.102 0.000 2.114 380 Y HA -0.158 4.392 4.550 0.000 0.000 0.284 380 Y C 2.173 177.926 175.900 -0.245 0.000 1.143 380 Y CA 1.171 59.102 58.100 -0.281 0.000 1.135 380 Y CB -0.656 37.558 38.460 -0.410 0.000 0.980 380 Y HN -0.135 nan 8.280 nan 0.000 0.499 381 I N 0.273 120.554 120.570 -0.480 0.000 2.208 381 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 381 I C 2.500 178.389 176.117 -0.380 0.000 1.097 381 I CA 1.787 62.764 61.300 -0.539 0.000 1.363 381 I CB -0.531 37.189 38.000 -0.467 0.000 1.051 381 I HN 0.269 nan 8.210 nan 0.000 0.413 382 Q N 1.384 121.016 119.800 -0.280 0.000 2.077 382 Q HA -0.277 4.063 4.340 -0.000 0.000 0.206 382 Q C 1.950 177.855 176.000 -0.157 0.000 0.989 382 Q CA 2.104 57.783 55.803 -0.206 0.000 0.853 382 Q CB -0.489 28.167 28.738 -0.136 0.000 0.907 382 Q HN 0.461 nan 8.270 nan 0.000 0.418 383 N N -0.728 117.894 118.700 -0.130 0.000 2.166 383 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 383 N C 1.707 177.108 175.510 -0.182 0.000 1.019 383 N CA 1.257 54.254 53.050 -0.090 0.000 0.856 383 N CB -0.057 38.449 38.487 0.031 0.000 0.993 383 N HN 0.344 nan 8.380 nan 0.000 0.426 384 L N 1.162 122.191 121.223 -0.323 0.000 2.044 384 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 384 L C 2.488 179.265 176.870 -0.154 0.000 1.075 384 L CA 0.882 55.526 54.840 -0.327 0.000 0.747 384 L CB -0.415 41.351 42.059 -0.488 0.000 0.903 384 L HN 0.252 nan 8.230 nan 0.000 0.435 385 I N -3.411 117.072 120.570 -0.145 0.000 2.676 385 I HA -0.124 4.046 4.170 -0.000 0.000 0.259 385 I C 1.307 177.427 176.117 0.005 0.000 1.194 385 I CA 1.021 62.299 61.300 -0.036 0.000 1.473 385 I CB -0.457 37.548 38.000 0.008 0.000 1.096 385 I HN 0.094 nan 8.210 nan 0.000 0.443 386 D N 1.399 121.782 120.400 -0.028 0.000 2.348 386 D HA -0.003 4.637 4.640 -0.000 0.000 0.216 386 D C 1.897 178.218 176.300 0.035 0.000 0.970 386 D CA 1.086 55.086 54.000 -0.001 0.000 0.889 386 D CB 0.047 40.838 40.800 -0.015 0.000 0.912 386 D HN 0.490 nan 8.370 nan 0.000 0.524 387 M N -0.577 119.055 119.600 0.053 0.000 2.431 387 M HA 0.080 4.560 4.480 -0.000 0.000 0.237 387 M C -0.126 176.255 176.300 0.135 0.000 1.130 387 M CA 0.479 55.841 55.300 0.102 0.000 1.002 387 M CB 0.813 33.495 32.600 0.137 0.000 1.524 387 M HN -0.304 nan 8.290 nan 0.000 0.482 388 T N -0.464 114.171 114.554 0.135 0.000 3.193 388 T HA 0.085 4.435 4.350 -0.000 0.000 0.332 388 T C -0.016 174.804 174.700 0.199 0.000 1.208 388 T CA -0.670 61.547 62.100 0.196 0.000 1.080 388 T CB 2.070 71.093 68.868 0.259 0.000 1.180 388 T HN 0.124 nan 8.240 nan 0.000 0.469 389 D N 1.208 121.739 120.400 0.218 0.000 7.136 389 D HA -0.255 4.385 4.640 -0.000 0.000 0.223 389 D C 0.348 176.771 176.300 0.205 0.000 1.984 389 D CA 1.854 56.007 54.000 0.254 0.000 0.688 389 D CB -0.323 40.720 40.800 0.405 0.000 0.682 389 D HN 0.600 nan 8.370 nan 0.000 0.940 390 Y N 0.823 121.109 120.300 -0.023 0.000 2.717 390 Y HA 0.154 4.704 4.550 0.000 0.000 0.330 390 Y C -1.900 173.906 175.900 -0.156 0.000 1.217 390 Y CA -1.763 56.093 58.100 -0.407 0.000 1.506 390 Y CB 0.392 38.425 38.460 -0.712 0.000 1.268 390 Y HN -0.016 nan 8.280 nan 0.000 0.561 391 P HA 0.014 nan 4.420 nan 0.000 0.267 391 P C -0.917 176.348 177.300 -0.059 0.000 1.209 391 P CA 0.011 62.958 63.100 -0.255 0.000 0.763 391 P CB 0.426 31.925 31.700 -0.334 0.000 0.816 392 S N 3.593 119.306 115.700 0.022 0.000 2.576 392 S HA 0.600 5.070 4.470 -0.000 0.000 0.276 392 S C -0.133 174.546 174.600 0.133 0.000 1.339 392 S CA -0.304 57.922 58.200 0.043 0.000 1.039 392 S CB -0.252 62.934 63.200 -0.023 0.000 0.902 392 S HN 0.406 nan 8.310 nan 0.000 0.516 393 F N -1.248 118.707 119.950 0.008 0.000 2.675 393 F HA 0.625 5.152 4.527 -0.000 0.000 0.324 393 F C -0.683 175.141 175.800 0.040 0.000 1.106 393 F CA -1.614 56.396 58.000 0.017 0.000 0.970 393 F CB 0.456 39.472 39.000 0.026 0.000 1.385 393 F HN 0.424 nan 8.300 nan 0.000 0.489 394 D N 1.514 122.017 120.400 0.171 0.000 2.359 394 D HA 0.234 4.874 4.640 -0.000 0.000 0.250 394 D C 0.877 177.215 176.300 0.064 0.000 1.264 394 D CA 0.438 54.478 54.000 0.066 0.000 0.911 394 D CB 0.510 41.377 40.800 0.111 0.000 1.056 394 D HN 0.639 nan 8.370 nan 0.000 0.499 395 I N 5.252 125.759 120.570 -0.105 0.000 2.233 395 I HA -0.093 4.077 4.170 -0.000 0.000 0.243 395 I C -0.789 175.410 176.117 0.137 0.000 1.093 395 I CA 0.303 61.602 61.300 -0.001 0.000 1.380 395 I CB -0.573 37.334 38.000 -0.154 0.000 1.067 395 I HN 0.346 nan 8.210 nan 0.000 0.413 396 P HA -0.238 nan 4.420 nan 0.000 0.216 396 P C 1.367 178.741 177.300 0.123 0.000 1.154 396 P CA 1.978 65.142 63.100 0.107 0.000 0.865 396 P CB -0.065 31.673 31.700 0.064 0.000 0.789 397 A N -1.263 121.622 122.820 0.108 0.000 1.969 397 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 397 A C 2.131 179.771 177.584 0.094 0.000 1.169 397 A CA 2.157 54.254 52.037 0.099 0.000 0.635 397 A CB -1.711 17.345 19.000 0.092 0.000 0.810 397 A HN 0.185 nan 8.150 nan 0.000 0.445 398 T N 0.690 115.329 114.554 0.143 0.000 2.812 398 T HA -0.115 4.235 4.350 -0.000 0.000 0.264 398 T C 1.806 176.547 174.700 0.067 0.000 1.042 398 T CA 1.169 63.315 62.100 0.077 0.000 1.140 398 T CB -0.399 68.623 68.868 0.256 0.000 0.870 398 T HN 0.477 nan 8.240 nan 0.000 0.445 399 N N 1.606 120.466 118.700 0.265 0.000 2.037 399 N HA -0.123 4.617 4.740 -0.000 0.000 0.196 399 N C 1.863 177.497 175.510 0.207 0.000 1.034 399 N CA 1.119 54.376 53.050 0.345 0.000 0.861 399 N CB -0.262 38.457 38.487 0.387 0.000 1.039 399 N HN 0.245 nan 8.380 nan 0.000 0.427 400 K N 0.594 121.083 120.400 0.148 0.000 2.074 400 K HA -0.064 4.256 4.320 -0.000 0.000 0.209 400 K C 2.066 178.690 176.600 0.040 0.000 1.048 400 K CA 1.234 57.584 56.287 0.105 0.000 0.926 400 K CB -1.115 31.443 32.500 0.097 0.000 0.713 400 K HN 0.331 nan 8.250 nan 0.000 0.444 401 T N 1.111 115.633 114.554 -0.052 0.000 2.788 401 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 401 T C 1.798 176.323 174.700 -0.291 0.000 1.044 401 T CA 1.138 63.128 62.100 -0.184 0.000 1.139 401 T CB -0.314 68.343 68.868 -0.353 0.000 0.867 401 T HN 0.035 nan 8.240 nan 0.000 0.454 402 F N 0.922 120.682 119.950 -0.315 0.000 2.134 402 F HA 0.038 4.565 4.527 0.000 0.000 0.299 402 F C 2.141 177.856 175.800 -0.142 0.000 1.097 402 F CA 0.358 58.133 58.000 -0.375 0.000 1.264 402 F CB -0.811 37.510 39.000 -1.132 0.000 1.001 402 F HN 0.061 nan 8.300 nan 0.000 0.479 403 L N 0.056 121.303 121.223 0.039 0.000 2.042 403 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 403 L C 2.231 179.015 176.870 -0.143 0.000 1.076 403 L CA 1.754 56.599 54.840 0.008 0.000 0.749 403 L CB -0.474 41.627 42.059 0.069 0.000 0.893 403 L HN 0.134 nan 8.230 nan 0.000 0.432 404 E N -1.042 119.151 120.200 -0.012 0.000 2.031 404 E HA -0.302 4.048 4.350 -0.000 0.000 0.193 404 E C 1.745 178.247 176.600 -0.162 0.000 0.994 404 E CA 1.647 58.018 56.400 -0.049 0.000 0.800 404 E CB -0.510 29.268 29.700 0.131 0.000 0.752 404 E HN 0.683 nan 8.360 nan 0.000 0.447 405 W N 2.538 123.754 121.300 -0.140 0.000 2.304 405 W HA -0.271 4.389 4.660 -0.000 0.000 0.315 405 W C 1.934 178.443 176.519 -0.015 0.000 1.233 405 W CA 1.604 58.942 57.345 -0.011 0.000 1.261 405 W CB -0.128 29.273 29.460 -0.100 0.000 1.150 405 W HN -0.161 nan 8.180 nan 0.000 0.494 406 K N -0.312 119.948 120.400 -0.234 0.000 2.032 406 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 406 K C 1.915 178.356 176.600 -0.265 0.000 1.048 406 K CA 2.342 58.373 56.287 -0.426 0.000 0.927 406 K CB -1.246 31.110 32.500 -0.239 0.000 0.712 406 K HN 0.494 nan 8.250 nan 0.000 0.441 407 H N -0.924 118.055 119.070 -0.152 0.000 2.319 407 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 407 H C 2.135 177.415 175.328 -0.079 0.000 1.092 407 H CA 1.642 57.623 56.048 -0.113 0.000 1.302 407 H CB -0.168 29.532 29.762 -0.102 0.000 1.373 407 H HN 0.485 nan 8.280 nan 0.000 0.497 408 H N 0.324 119.406 119.070 0.020 0.000 2.422 408 H HA -0.108 4.448 4.556 -0.000 0.000 0.298 408 H C 2.089 177.341 175.328 -0.127 0.000 1.098 408 H CA 0.882 56.851 56.048 -0.131 0.000 1.315 408 H CB 0.184 29.766 29.762 -0.301 0.000 1.382 408 H HN 0.284 nan 8.280 nan 0.000 0.523 409 K N 0.792 121.097 120.400 -0.157 0.000 2.062 409 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 409 K C 2.133 178.581 176.600 -0.254 0.000 1.051 409 K CA 0.857 56.886 56.287 -0.430 0.000 0.941 409 K CB 0.059 32.059 32.500 -0.833 0.000 0.719 409 K HN 0.146 nan 8.250 nan 0.000 0.440 410 K N 1.120 121.505 120.400 -0.024 0.000 2.057 410 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 410 K C 1.900 178.508 176.600 0.014 0.000 1.049 410 K CA 1.486 57.824 56.287 0.085 0.000 0.931 410 K CB 0.102 32.642 32.500 0.066 0.000 0.714 410 K HN 0.154 nan 8.250 nan 0.000 0.440 411 E N 0.245 120.455 120.200 0.016 0.000 2.005 411 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 411 E C 0.400 176.985 176.600 -0.024 0.000 1.010 411 E CA 0.967 57.375 56.400 0.014 0.000 0.825 411 E CB 0.047 29.790 29.700 0.072 0.000 0.769 411 E HN 0.054 nan 8.360 nan 0.000 0.456 412 N N -0.561 118.125 118.700 -0.024 0.000 2.549 412 N HA 0.049 4.789 4.740 -0.000 0.000 0.290 412 N C -0.510 174.941 175.510 -0.098 0.000 1.122 412 N CA -0.212 52.798 53.050 -0.067 0.000 0.885 412 N CB 1.201 39.682 38.487 -0.011 0.000 1.455 412 N HN -0.022 nan 8.380 nan 0.000 0.521 413 I N 2.906 123.311 120.570 -0.274 0.000 2.916 413 I HA 0.044 4.214 4.170 -0.000 0.000 0.267 413 I C 1.120 177.195 176.117 -0.070 0.000 1.263 413 I CA 1.135 62.207 61.300 -0.381 0.000 1.471 413 I CB 0.096 37.557 38.000 -0.898 0.000 1.089 413 I HN 0.625 nan 8.210 nan 0.000 0.468 414 M N -1.031 118.537 119.600 -0.053 0.000 2.414 414 M HA 0.199 4.679 4.480 -0.000 0.000 0.251 414 M C 1.338 177.626 176.300 -0.020 0.000 1.116 414 M CA 0.737 56.051 55.300 0.023 0.000 1.056 414 M CB -0.808 31.880 32.600 0.147 0.000 1.388 414 M HN 0.394 nan 8.290 nan 0.000 0.487 415 T N -3.221 111.315 114.554 -0.030 0.000 3.231 415 T HA 0.142 4.492 4.350 -0.000 0.000 0.292 415 T C 1.070 175.754 174.700 -0.027 0.000 1.001 415 T CA -0.496 61.587 62.100 -0.030 0.000 0.920 415 T CB -0.960 67.941 68.868 0.056 0.000 1.140 415 T HN 0.214 nan 8.240 nan 0.000 0.525 416 F N 1.884 121.742 119.950 -0.154 0.000 2.293 416 F HA 0.301 4.828 4.527 0.000 0.000 0.300 416 F C 1.974 177.627 175.800 -0.245 0.000 1.086 416 F CA 0.203 58.116 58.000 -0.145 0.000 1.375 416 F CB -0.421 38.478 39.000 -0.168 0.000 1.045 416 F HN -0.006 nan 8.300 nan 0.000 0.516 417 R N 0.563 120.282 120.500 -1.301 0.000 2.323 417 R HA -0.046 4.294 4.340 -0.000 0.000 0.198 417 R C 0.715 176.743 176.300 -0.454 0.000 0.988 417 R CA 0.757 55.979 56.100 -1.463 0.000 1.041 417 R CB -0.410 29.060 30.300 -1.383 0.000 0.926 417 R HN 0.402 nan 8.270 nan 0.000 0.476 418 D N -0.652 119.669 120.400 -0.132 0.000 2.350 418 D HA 0.021 4.661 4.640 -0.000 0.000 0.213 418 D C 0.521 176.804 176.300 -0.029 0.000 1.031 418 D CA 0.426 54.429 54.000 0.004 0.000 0.861 418 D CB 0.313 41.093 40.800 -0.033 0.000 0.926 418 D HN 0.332 nan 8.370 nan 0.000 0.520 419 H N 0.100 119.127 119.070 -0.072 0.000 2.509 419 H HA 0.444 5.000 4.556 0.000 0.000 0.360 419 H C 0.127 175.414 175.328 -0.068 0.000 1.398 419 H CA -0.020 55.933 56.048 -0.160 0.000 1.429 419 H CB 1.152 30.658 29.762 -0.427 0.000 1.611 419 H HN -0.175 nan 8.280 nan 0.000 0.606 420 S N -0.499 115.059 115.700 -0.237 0.000 2.556 420 S HA 0.479 4.949 4.470 -0.000 0.000 0.271 420 S C -1.582 172.710 174.600 -0.513 0.000 1.135 420 S CA -0.841 57.230 58.200 -0.214 0.000 0.858 420 S CB 1.542 64.701 63.200 -0.067 0.000 1.114 420 S HN 0.488 nan 8.310 nan 0.000 0.468 421 Y N -0.103 120.224 120.300 0.046 0.000 2.638 421 Y HA 0.692 5.242 4.550 -0.000 0.000 0.339 421 Y C -0.070 175.811 175.900 -0.031 0.000 1.084 421 Y CA -1.409 56.700 58.100 0.016 0.000 1.068 421 Y CB 1.074 39.514 38.460 -0.033 0.000 1.294 421 Y HN 0.600 nan 8.280 nan 0.000 0.480 422 R N 1.137 121.725 120.500 0.146 0.000 2.234 422 R HA 0.386 4.726 4.340 -0.000 0.000 0.324 422 R C -0.145 176.176 176.300 0.035 0.000 1.054 422 R CA -0.139 56.002 56.100 0.068 0.000 0.912 422 R CB 0.948 31.288 30.300 0.066 0.000 1.030 422 R HN 0.671 nan 8.270 nan 0.000 0.455 423 S N 3.546 119.255 115.700 0.015 0.000 2.558 423 S HA 0.021 4.491 4.470 -0.000 0.000 0.288 423 S C 0.689 175.302 174.600 0.023 0.000 1.318 423 S CA -0.235 57.970 58.200 0.009 0.000 1.056 423 S CB 0.312 63.531 63.200 0.032 0.000 0.853 423 S HN 0.684 nan 8.310 nan 0.000 0.505 424 L N 4.018 125.252 121.223 0.018 0.000 2.693 424 L HA 0.206 4.546 4.340 -0.000 0.000 0.235 424 L C 1.721 178.626 176.870 0.058 0.000 1.127 424 L CA -0.112 54.761 54.840 0.056 0.000 0.914 424 L CB -0.066 42.051 42.059 0.098 0.000 1.193 424 L HN 0.591 nan 8.230 nan 0.000 0.502 425 M N -1.112 118.500 119.600 0.020 0.000 2.557 425 M HA 0.112 4.592 4.480 -0.000 0.000 0.262 425 M C 2.283 178.595 176.300 0.021 0.000 1.168 425 M CA 1.639 56.942 55.300 0.006 0.000 1.194 425 M CB -1.201 31.381 32.600 -0.029 0.000 1.311 425 M HN 0.294 nan 8.290 nan 0.000 0.489 426 T N -3.450 111.121 114.554 0.028 0.000 3.034 426 T HA 0.407 4.757 4.350 -0.000 0.000 0.248 426 T C 1.599 176.316 174.700 0.029 0.000 1.040 426 T CA 1.127 63.244 62.100 0.028 0.000 1.107 426 T CB 0.333 69.222 68.868 0.034 0.000 0.932 426 T HN 0.495 nan 8.240 nan 0.000 0.474 427 G N 1.809 110.629 108.800 0.032 0.000 2.241 427 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 427 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 427 G C 0.421 175.337 174.900 0.028 0.000 0.998 427 G CA 0.326 45.445 45.100 0.032 0.000 0.621 427 G HN 1.268 nan 8.290 nan 0.000 0.519 428 T N -0.231 114.339 114.554 0.025 0.000 2.817 428 T HA 0.542 4.892 4.350 -0.000 0.000 0.295 428 T C 0.607 175.315 174.700 0.015 0.000 0.958 428 T CA 0.438 62.549 62.100 0.020 0.000 1.157 428 T CB 1.414 70.294 68.868 0.020 0.000 0.898 428 T HN 0.866 nan 8.240 nan 0.000 0.536 429 M N 3.816 123.424 119.600 0.013 0.000 2.245 429 M HA 0.490 4.970 4.480 -0.000 0.000 0.344 429 M C 0.161 176.458 176.300 -0.005 0.000 1.170 429 M CA -0.162 55.143 55.300 0.010 0.000 1.135 429 M CB -0.059 32.546 32.600 0.009 0.000 1.574 429 M HN 0.869 nan 8.290 nan 0.000 0.452 430 A N 6.941 129.754 122.820 -0.012 0.000 2.354 430 A HA 0.698 5.018 4.320 -0.000 0.000 0.269 430 A C -2.399 175.169 177.584 -0.027 0.000 1.109 430 A CA -1.415 50.603 52.037 -0.032 0.000 0.800 430 A CB -0.675 18.296 19.000 -0.048 0.000 1.045 430 A HN 0.737 nan 8.150 nan 0.000 0.489 431 P HA 0.107 nan 4.420 nan 0.000 0.270 431 P C -0.411 176.880 177.300 -0.015 0.000 1.223 431 P CA -0.305 62.779 63.100 -0.027 0.000 0.785 431 P CB 0.525 32.205 31.700 -0.034 0.000 0.923 432 K N 0.965 121.354 120.400 -0.018 0.000 2.219 432 K HA 0.027 4.347 4.320 -0.000 0.000 0.258 432 K C -0.002 176.611 176.600 0.021 0.000 1.008 432 K CA -0.241 56.046 56.287 0.001 0.000 0.928 432 K CB 0.097 32.579 32.500 -0.030 0.000 0.983 432 K HN 0.501 nan 8.250 nan 0.000 0.484 433 H N 1.224 120.257 119.070 -0.060 0.000 2.525 433 H HA 0.085 4.641 4.556 0.000 0.000 0.339 433 H C 0.690 175.951 175.328 -0.112 0.000 1.109 433 H CA 0.093 56.048 56.048 -0.155 0.000 1.352 433 H CB 0.895 30.585 29.762 -0.119 0.000 1.461 433 H HN 0.809 nan 8.280 nan 0.000 0.533 434 H N 0.865 119.492 119.070 -0.738 0.000 2.496 434 H HA -0.025 4.531 4.556 0.000 0.000 0.296 434 H C -0.333 174.790 175.328 -0.341 0.000 1.107 434 H CA 1.292 57.044 56.048 -0.492 0.000 1.263 434 H CB -0.340 29.158 29.762 -0.440 0.000 1.369 434 H HN 0.364 nan 8.280 nan 0.000 0.541 435 T N 2.836 117.275 114.554 -0.191 0.000 2.881 435 T HA 0.359 4.709 4.350 -0.000 0.000 0.290 435 T C -2.783 172.020 174.700 0.172 0.000 1.000 435 T CA -1.481 60.683 62.100 0.107 0.000 0.978 435 T CB 2.699 71.713 68.868 0.242 0.000 0.997 435 T HN 0.093 nan 8.240 nan 0.000 0.443 436 P HA 0.084 nan 4.420 nan 0.000 0.272 436 P C 0.202 177.589 177.300 0.144 0.000 1.230 436 P CA -0.558 62.620 63.100 0.129 0.000 0.788 436 P CB 1.160 32.896 31.700 0.060 0.000 0.949 437 W N 2.961 124.233 121.300 -0.048 0.000 2.332 437 W HA -0.217 4.443 4.660 -0.000 0.000 0.321 437 W C 2.019 178.406 176.519 -0.221 0.000 1.219 437 W CA 1.276 58.484 57.345 -0.228 0.000 1.277 437 W CB -1.093 28.132 29.460 -0.391 0.000 1.161 437 W HN 0.270 nan 8.180 nan 0.000 0.476 438 I N 1.270 121.719 120.570 -0.202 0.000 2.381 438 I HA -0.338 3.832 4.170 -0.000 0.000 0.255 438 I C 1.472 177.300 176.117 -0.480 0.000 1.140 438 I CA 2.312 63.348 61.300 -0.440 0.000 1.404 438 I CB -0.486 37.474 38.000 -0.067 0.000 1.075 438 I HN 0.073 nan 8.210 nan 0.000 0.433 439 D N 0.338 120.560 120.400 -0.297 0.000 2.392 439 D HA 0.237 4.877 4.640 -0.000 0.000 0.206 439 D C 1.069 177.264 176.300 -0.176 0.000 1.046 439 D CA 0.614 54.482 54.000 -0.220 0.000 0.865 439 D CB 0.116 40.855 40.800 -0.102 0.000 0.969 439 D HN 0.360 nan 8.370 nan 0.000 0.509 440 A N 1.505 124.246 122.820 -0.132 0.000 2.785 440 A HA 0.108 4.428 4.320 -0.000 0.000 0.294 440 A C 1.076 178.664 177.584 0.006 0.000 1.597 440 A CA -0.072 52.019 52.037 0.089 0.000 1.283 440 A CB -0.380 18.882 19.000 0.437 0.000 1.088 440 A HN 0.003 nan 8.150 nan 0.000 0.568 441 L N 0.795 121.987 121.223 -0.052 0.000 2.270 441 L HA 0.067 4.407 4.340 -0.000 0.000 0.210 441 L C 1.045 177.996 176.870 0.135 0.000 1.104 441 L CA 1.073 55.840 54.840 -0.120 0.000 0.804 441 L CB -0.359 41.570 42.059 -0.217 0.000 0.937 441 L HN 0.621 nan 8.230 nan 0.000 0.450 442 D N 0.091 120.610 120.400 0.199 0.000 2.312 442 D HA 0.002 4.642 4.640 -0.000 0.000 0.252 442 D C 0.189 176.712 176.300 0.372 0.000 1.150 442 D CA -0.019 54.139 54.000 0.263 0.000 0.870 442 D CB 1.359 42.285 40.800 0.209 0.000 1.153 442 D HN 0.231 nan 8.370 nan 0.000 0.457 443 D N 0.724 121.362 120.400 0.396 0.000 2.363 443 D HA -0.039 4.601 4.640 -0.000 0.000 0.214 443 D C 0.275 176.701 176.300 0.210 0.000 1.093 443 D CA -0.351 53.891 54.000 0.404 0.000 0.837 443 D CB -0.236 40.872 40.800 0.514 0.000 0.948 443 D HN 0.150 nan 8.370 nan 0.000 0.507 444 S N 0.235 116.059 115.700 0.207 0.000 2.565 444 S HA 0.168 4.638 4.470 -0.000 0.000 0.274 444 S C 1.369 176.075 174.600 0.176 0.000 1.309 444 S CA -0.926 57.376 58.200 0.170 0.000 1.043 444 S CB 1.702 65.002 63.200 0.167 0.000 0.939 444 S HN 0.074 nan 8.310 nan 0.000 0.504 445 L N 1.646 122.970 121.223 0.168 0.000 1.987 445 L HA -0.237 4.103 4.340 -0.000 0.000 0.230 445 L C 2.388 179.394 176.870 0.228 0.000 1.089 445 L CA 3.027 57.988 54.840 0.202 0.000 0.802 445 L CB -1.764 40.431 42.059 0.226 0.000 0.905 445 L HN 1.126 nan 8.230 nan 0.000 0.441 446 E N -0.311 120.006 120.200 0.195 0.000 2.239 446 E HA -0.328 4.022 4.350 -0.000 0.000 0.240 446 E C 1.894 178.607 176.600 0.187 0.000 1.079 446 E CA 3.008 59.510 56.400 0.170 0.000 0.991 446 E CB -0.623 29.164 29.700 0.145 0.000 0.863 446 E HN 0.630 nan 8.360 nan 0.000 0.491 447 A N -1.469 121.476 122.820 0.209 0.000 2.067 447 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 447 A C 2.108 179.913 177.584 0.369 0.000 1.158 447 A CA 1.465 53.648 52.037 0.243 0.000 0.661 447 A CB -0.698 18.444 19.000 0.237 0.000 0.801 447 A HN 0.611 nan 8.150 nan 0.000 0.452 448 Y N -0.424 119.992 120.300 0.194 0.000 2.365 448 Y HA 0.179 4.729 4.550 0.000 0.000 0.293 448 Y C 1.678 177.690 175.900 0.187 0.000 1.119 448 Y CA 1.104 59.301 58.100 0.162 0.000 1.203 448 Y CB 0.095 38.496 38.460 -0.099 0.000 1.026 448 Y HN 0.174 nan 8.280 nan 0.000 0.549 449 L N -0.221 121.143 121.223 0.234 0.000 2.477 449 L HA 0.069 4.409 4.340 -0.000 0.000 0.220 449 L C 1.384 178.318 176.870 0.107 0.000 1.106 449 L CA 0.359 55.277 54.840 0.131 0.000 0.851 449 L CB -0.310 41.858 42.059 0.181 0.000 0.994 449 L HN 0.191 nan 8.230 nan 0.000 0.462 450 S N 0.000 115.779 115.700 0.131 0.000 2.498 450 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 450 S CA 0.000 58.239 58.200 0.065 0.000 1.107 450 S CB 0.000 63.228 63.200 0.047 0.000 0.593 450 S HN 0.000 nan 8.310 nan 0.000 0.517