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_C 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 0.000 174.731 174.700 0.052 0.000 1.109 8 T CA 0.000 62.132 62.100 0.053 0.000 1.349 8 T CB 0.000 68.924 68.868 0.093 0.000 0.612 9 R N 4.255 124.818 120.500 0.105 0.000 2.628 9 R HA 0.782 5.122 4.340 -0.000 0.000 0.288 9 R C -0.967 175.513 176.300 0.299 0.000 0.980 9 R CA -0.905 55.279 56.100 0.140 0.000 0.891 9 R CB 1.015 31.363 30.300 0.079 0.000 1.188 9 R HN 0.533 nan 8.270 nan 0.000 0.450 10 I N 2.582 123.262 120.570 0.183 0.000 2.465 10 I HA 0.471 4.641 4.170 -0.000 0.000 0.291 10 I C -0.209 175.781 176.117 -0.211 0.000 1.014 10 I CA -0.892 60.424 61.300 0.027 0.000 1.093 10 I CB 1.646 39.496 38.000 -0.249 0.000 1.267 10 I HN 0.687 nan 8.210 nan 0.000 0.431 11 A N 7.534 130.030 122.820 -0.540 0.000 2.288 11 A HA 0.816 5.136 4.320 -0.000 0.000 0.320 11 A C -0.473 176.817 177.584 -0.491 0.000 1.217 11 A CA -0.436 51.069 52.037 -0.887 0.000 0.840 11 A CB 0.609 18.794 19.000 -1.358 0.000 1.179 11 A HN 0.646 nan 8.150 nan 0.000 0.504 12 I N 3.366 123.694 120.570 -0.404 0.000 2.382 12 I HA 0.250 4.420 4.170 -0.000 0.000 0.286 12 I C -0.758 175.227 176.117 -0.220 0.000 1.002 12 I CA -0.262 60.864 61.300 -0.291 0.000 1.135 12 I CB 1.568 39.421 38.000 -0.245 0.000 1.288 12 I HN 0.502 nan 8.210 nan 0.000 0.448 13 L N 6.864 127.963 121.223 -0.207 0.000 2.259 13 L HA 0.753 5.093 4.340 -0.000 0.000 0.288 13 L C 0.495 177.288 176.870 -0.129 0.000 1.051 13 L CA -0.494 54.244 54.840 -0.169 0.000 0.824 13 L CB 0.549 42.454 42.059 -0.256 0.000 1.206 13 L HN 0.876 nan 8.230 nan 0.000 0.429 14 G N 2.499 111.234 108.800 -0.109 0.000 2.906 14 G HA2 0.146 4.106 3.960 -0.000 0.000 0.686 14 G HA3 0.146 4.106 3.960 -0.000 0.000 0.686 14 G C -0.358 174.507 174.900 -0.057 0.000 1.170 14 G CA -0.331 44.718 45.100 -0.086 0.000 0.775 14 G HN 0.837 nan 8.290 nan 0.000 0.630 15 A N 1.296 124.114 122.820 -0.003 0.000 2.701 15 A HA 0.793 5.113 4.320 -0.000 0.000 0.297 15 A C 1.334 179.020 177.584 0.171 0.000 1.197 15 A CA 1.137 53.232 52.037 0.097 0.000 0.963 15 A CB -0.170 18.922 19.000 0.155 0.000 1.175 15 A HN 2.188 nan 8.150 nan 0.000 0.531 16 G N 0.075 108.934 108.800 0.098 0.000 2.516 16 G HA2 0.393 4.353 3.960 -0.000 0.000 0.276 16 G HA3 0.393 4.353 3.960 -0.000 0.000 0.276 16 G C -1.182 173.770 174.900 0.085 0.000 1.390 16 G CA -0.943 44.243 45.100 0.143 0.000 1.050 16 G HN 0.098 nan 8.290 nan 0.000 0.519 17 P HA -0.135 nan 4.420 nan 0.000 0.217 17 P C 2.154 179.492 177.300 0.063 0.000 1.151 17 P CA 2.002 65.134 63.100 0.052 0.000 0.849 17 P CB 0.127 31.957 31.700 0.218 0.000 0.787 18 S N -0.971 114.703 115.700 -0.043 0.000 2.357 18 S HA -0.038 4.432 4.470 -0.000 0.000 0.221 18 S C 2.218 176.795 174.600 -0.039 0.000 1.031 18 S CA 1.338 59.486 58.200 -0.086 0.000 0.982 18 S CB -1.464 61.580 63.200 -0.260 0.000 0.853 18 S HN 0.256 nan 8.310 nan 0.000 0.458 19 G N 1.949 110.722 108.800 -0.045 0.000 2.491 19 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 19 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 19 G C 1.408 176.284 174.900 -0.040 0.000 1.180 19 G CA 1.197 46.270 45.100 -0.046 0.000 0.774 19 G HN 0.386 nan 8.290 nan 0.000 0.562 20 M N 0.894 120.470 119.600 -0.040 0.000 2.082 20 M HA -0.100 4.380 4.480 -0.000 0.000 0.258 20 M C 3.028 179.252 176.300 -0.126 0.000 1.069 20 M CA 1.731 56.963 55.300 -0.113 0.000 1.102 20 M CB -0.304 32.148 32.600 -0.246 0.000 1.336 20 M HN 0.315 nan 8.290 nan 0.000 0.404 21 A N -0.627 122.153 122.820 -0.065 0.000 1.908 21 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 21 A C 2.004 179.566 177.584 -0.037 0.000 1.181 21 A CA 2.002 54.045 52.037 0.010 0.000 0.627 21 A CB -0.721 18.373 19.000 0.157 0.000 0.818 21 A HN 0.481 nan 8.150 nan 0.000 0.445 22 Q N -0.177 119.581 119.800 -0.069 0.000 2.079 22 Q HA -0.032 4.308 4.340 -0.000 0.000 0.200 22 Q C 1.895 177.821 176.000 -0.123 0.000 0.974 22 Q CA 1.539 57.261 55.803 -0.134 0.000 0.840 22 Q CB -0.466 28.212 28.738 -0.100 0.000 0.898 22 Q HN 0.664 nan 8.270 nan 0.000 0.430 23 L N -0.109 121.065 121.223 -0.082 0.000 1.989 23 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 23 L C 2.553 179.353 176.870 -0.117 0.000 1.071 23 L CA 1.608 56.405 54.840 -0.073 0.000 0.749 23 L CB -0.499 41.547 42.059 -0.022 0.000 0.890 23 L HN 0.189 nan 8.230 nan 0.000 0.431 24 R N 0.679 121.087 120.500 -0.153 0.000 2.096 24 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 24 R C 2.166 178.232 176.300 -0.389 0.000 1.139 24 R CA 1.904 57.891 56.100 -0.188 0.000 0.952 24 R CB -0.871 29.337 30.300 -0.152 0.000 0.854 24 R HN 0.349 nan 8.270 nan 0.000 0.436 25 A N -0.282 122.116 122.820 -0.704 0.000 1.873 25 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 25 A C 2.200 179.217 177.584 -0.944 0.000 1.193 25 A CA 1.806 52.963 52.037 -1.467 0.000 0.629 25 A CB -0.994 17.118 19.000 -1.480 0.000 0.826 25 A HN 0.396 nan 8.150 nan 0.000 0.447 26 F N -0.080 119.542 119.950 -0.547 0.000 2.126 26 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 26 F C 2.703 178.316 175.800 -0.312 0.000 1.096 26 F CA 1.833 59.587 58.000 -0.411 0.000 1.255 26 F CB -0.431 38.334 39.000 -0.392 0.000 0.997 26 F HN 0.296 nan 8.300 nan 0.000 0.479 27 Q N 0.203 119.951 119.800 -0.088 0.000 2.124 27 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 27 Q C 2.208 178.165 176.000 -0.072 0.000 0.977 27 Q CA 1.777 57.552 55.803 -0.047 0.000 0.850 27 Q CB -0.308 28.422 28.738 -0.014 0.000 0.901 27 Q HN 0.331 nan 8.270 nan 0.000 0.429 28 S N 0.179 115.791 115.700 -0.147 0.000 2.402 28 S HA -0.039 4.431 4.470 -0.000 0.000 0.229 28 S C 1.840 176.393 174.600 -0.078 0.000 1.021 28 S CA 0.913 59.064 58.200 -0.080 0.000 0.974 28 S CB -0.136 63.051 63.200 -0.021 0.000 0.800 28 S HN 0.551 nan 8.310 nan 0.000 0.484 29 A N 0.833 123.561 122.820 -0.154 0.000 1.968 29 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 29 A C 2.033 179.590 177.584 -0.045 0.000 1.169 29 A CA 1.145 53.117 52.037 -0.108 0.000 0.638 29 A CB -0.480 18.421 19.000 -0.166 0.000 0.812 29 A HN 0.528 nan 8.150 nan 0.000 0.446 30 Q N -0.561 119.220 119.800 -0.033 0.000 2.083 30 Q HA -0.222 4.118 4.340 -0.000 0.000 0.198 30 Q C 1.983 177.982 176.000 -0.002 0.000 0.969 30 Q CA 1.751 57.549 55.803 -0.008 0.000 0.838 30 Q CB -0.107 28.634 28.738 0.005 0.000 0.900 30 Q HN 0.623 nan 8.270 nan 0.000 0.436 31 E N 0.979 121.177 120.200 -0.004 0.000 2.118 31 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 31 E C 1.198 177.802 176.600 0.007 0.000 0.992 31 E CA 1.446 57.849 56.400 0.005 0.000 0.804 31 E CB 0.072 29.776 29.700 0.007 0.000 0.741 31 E HN 0.216 nan 8.360 nan 0.000 0.458 32 K N -1.306 119.098 120.400 0.006 0.000 2.525 32 K HA 0.125 4.445 4.320 -0.000 0.000 0.192 32 K C 0.731 177.335 176.600 0.007 0.000 1.029 32 K CA 0.515 56.809 56.287 0.011 0.000 1.029 32 K CB 0.252 32.762 32.500 0.017 0.000 0.814 32 K HN 0.310 nan 8.250 nan 0.000 0.503 33 G N 0.588 109.390 108.800 0.003 0.000 2.144 33 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 33 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 33 G C 0.118 175.019 174.900 0.002 0.000 0.988 33 G CA -0.074 45.028 45.100 0.004 0.000 0.659 33 G HN 0.424 nan 8.290 nan 0.000 0.522 34 A N -0.266 122.553 122.820 -0.002 0.000 2.287 34 A HA 0.694 5.014 4.320 -0.000 0.000 0.273 34 A C 0.413 177.996 177.584 -0.001 0.000 1.091 34 A CA 0.037 52.073 52.037 -0.003 0.000 0.817 34 A CB 0.551 19.544 19.000 -0.011 0.000 1.069 34 A HN 0.422 nan 8.150 nan 0.000 0.492 35 E N 0.613 120.813 120.200 0.000 0.000 2.167 35 E HA 0.431 4.781 4.350 -0.000 0.000 0.284 35 E C -0.486 176.112 176.600 -0.004 0.000 1.016 35 E CA -0.232 56.167 56.400 -0.002 0.000 0.817 35 E CB 0.467 30.167 29.700 -0.001 0.000 1.080 35 E HN 0.554 nan 8.360 nan 0.000 0.397 36 I N 1.393 121.953 120.570 -0.016 0.000 2.793 36 I HA 0.619 4.789 4.170 -0.000 0.000 0.313 36 I C -2.286 173.766 176.117 -0.108 0.000 0.998 36 I CA -2.490 58.788 61.300 -0.036 0.000 1.140 36 I CB 0.831 38.813 38.000 -0.030 0.000 1.327 36 I HN 0.296 nan 8.210 nan 0.000 0.491 37 P HA 0.201 nan 4.420 nan 0.000 0.277 37 P C -0.984 176.155 177.300 -0.268 0.000 1.276 37 P CA -0.427 62.550 63.100 -0.206 0.000 0.788 37 P CB 0.369 31.921 31.700 -0.248 0.000 1.114 38 E N -0.048 120.047 120.200 -0.174 0.000 2.343 38 E HA 0.342 4.692 4.350 -0.000 0.000 0.269 38 E C -0.479 175.980 176.600 -0.236 0.000 1.047 38 E CA -0.280 56.032 56.400 -0.146 0.000 0.874 38 E CB 0.542 30.215 29.700 -0.045 0.000 1.033 38 E HN 0.306 nan 8.360 nan 0.000 0.409 39 L N 1.351 122.415 121.223 -0.266 0.000 2.386 39 L HA 0.526 4.866 4.340 -0.000 0.000 0.271 39 L C -0.742 176.037 176.870 -0.152 0.000 0.993 39 L CA -1.044 53.572 54.840 -0.373 0.000 0.819 39 L CB 1.960 43.530 42.059 -0.814 0.000 1.294 39 L HN 0.158 nan 8.230 nan 0.000 0.414 40 V N 1.485 121.283 119.914 -0.193 0.000 2.525 40 V HA 0.320 4.440 4.120 -0.000 0.000 0.299 40 V C -0.724 175.033 176.094 -0.562 0.000 1.034 40 V CA -0.614 61.502 62.300 -0.305 0.000 0.863 40 V CB 2.109 33.804 31.823 -0.212 0.000 0.999 40 V HN 0.926 nan 8.190 nan 0.000 0.423 41 C N 6.475 125.455 119.300 -0.534 0.000 2.322 41 C HA 0.801 5.261 4.460 -0.000 0.000 0.324 41 C C -0.591 174.029 174.990 -0.617 0.000 1.284 41 C CA -0.565 58.157 59.018 -0.493 0.000 1.606 41 C CB -0.315 27.253 27.740 -0.287 0.000 2.251 41 C HN 0.677 nan 8.230 nan 0.000 0.502 42 F N 3.956 123.759 119.950 -0.245 0.000 2.443 42 F HA 0.609 5.136 4.527 -0.000 0.000 0.335 42 F C 0.238 175.894 175.800 -0.240 0.000 1.104 42 F CA -0.185 57.675 58.000 -0.234 0.000 1.013 42 F CB 1.434 40.295 39.000 -0.231 0.000 1.136 42 F HN 0.607 nan 8.300 nan 0.000 0.470 43 E N 2.100 122.275 120.200 -0.042 0.000 2.278 43 E HA 0.271 4.621 4.350 -0.000 0.000 0.272 43 E C -0.099 176.537 176.600 0.060 0.000 0.890 43 E CA -0.814 55.562 56.400 -0.041 0.000 0.770 43 E CB 1.411 31.040 29.700 -0.119 0.000 1.212 43 E HN 0.586 nan 8.360 nan 0.000 0.415 44 K N 2.798 123.229 120.400 0.051 0.000 2.296 44 K HA 0.091 4.411 4.320 -0.000 0.000 0.200 44 K C 0.350 177.029 176.600 0.132 0.000 1.048 44 K CA 0.443 56.787 56.287 0.095 0.000 0.966 44 K CB 0.242 32.780 32.500 0.063 0.000 0.754 44 K HN 0.468 nan 8.250 nan 0.000 0.466 45 Q N -0.024 119.864 119.800 0.148 0.000 2.316 45 Q HA 0.324 4.664 4.340 -0.000 0.000 0.215 45 Q C 0.677 176.818 176.000 0.235 0.000 1.020 45 Q CA -0.091 55.806 55.803 0.157 0.000 0.970 45 Q CB 1.108 29.934 28.738 0.146 0.000 1.187 45 Q HN 0.305 nan 8.270 nan 0.000 0.546 46 A N 0.247 123.137 122.820 0.117 0.000 2.218 46 A HA 0.043 4.363 4.320 -0.000 0.000 0.209 46 A C -0.096 177.329 177.584 -0.264 0.000 1.168 46 A CA 0.647 52.687 52.037 0.006 0.000 0.804 46 A CB 0.250 19.244 19.000 -0.011 0.000 0.834 46 A HN 0.640 nan 8.150 nan 0.000 0.482 47 D N -2.243 118.100 120.400 -0.094 0.000 2.622 47 D HA 0.433 5.073 4.640 -0.000 0.000 0.255 47 D C -1.088 175.456 176.300 0.408 0.000 1.246 47 D CA -0.554 53.330 54.000 -0.193 0.000 0.795 47 D CB 0.696 41.538 40.800 0.070 0.000 1.369 47 D HN 0.148 nan 8.370 nan 0.000 0.425 48 W N 1.391 122.920 121.300 0.382 0.000 2.213 48 W HA 0.662 5.322 4.660 -0.000 0.000 0.356 48 W C 0.759 177.573 176.519 0.492 0.000 1.273 48 W CA -0.617 56.998 57.345 0.450 0.000 1.391 48 W CB -0.591 29.103 29.460 0.390 0.000 1.187 48 W HN 0.752 nan 8.180 nan 0.000 0.649 49 G N -1.101 108.052 108.800 0.588 0.000 2.367 49 G HA2 0.293 4.253 3.960 -0.000 0.000 0.181 49 G HA3 0.293 4.253 3.960 -0.000 0.000 0.181 49 G C 0.975 176.148 174.900 0.456 0.000 1.000 49 G CA 0.592 46.027 45.100 0.559 0.000 0.693 49 G HN 2.020 nan 8.290 nan 0.000 0.480 50 G N 0.371 109.373 108.800 0.336 0.000 2.561 50 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.289 50 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.289 50 G C 1.103 176.169 174.900 0.277 0.000 1.169 50 G CA 1.308 46.574 45.100 0.276 0.000 0.980 50 G HN 0.954 nan 8.290 nan 0.000 0.550 51 Q N -0.289 119.649 119.800 0.230 0.000 2.112 51 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 51 Q C 2.503 178.395 176.000 -0.179 0.000 0.987 51 Q CA 2.683 58.452 55.803 -0.058 0.000 0.858 51 Q CB -0.268 28.298 28.738 -0.287 0.000 0.905 51 Q HN 0.744 nan 8.270 nan 0.000 0.420 52 W N 1.174 122.519 121.300 0.074 0.000 2.721 52 W HA -0.037 4.623 4.660 -0.000 0.000 0.245 52 W C 0.764 177.022 176.519 -0.436 0.000 1.276 52 W CA -0.148 57.189 57.345 -0.013 0.000 1.342 52 W CB -0.241 29.345 29.460 0.209 0.000 1.135 52 W HN 0.028 nan 8.180 nan 0.000 0.654 53 N N 1.040 119.581 118.700 -0.266 0.000 2.469 53 N HA -0.037 4.703 4.740 -0.000 0.000 0.239 53 N C -0.923 174.379 175.510 -0.346 0.000 1.053 53 N CA -0.739 51.962 53.050 -0.583 0.000 0.937 53 N CB -0.182 38.197 38.487 -0.179 0.000 1.163 53 N HN 0.050 nan 8.380 nan 0.000 0.509 54 Y N 2.886 122.897 120.300 -0.481 0.000 2.497 54 Y HA 0.287 4.837 4.550 -0.000 0.000 0.334 54 Y C 0.282 176.069 175.900 -0.188 0.000 1.199 54 Y CA 0.505 58.447 58.100 -0.264 0.000 1.425 54 Y CB 0.674 39.016 38.460 -0.196 0.000 1.291 54 Y HN 0.386 nan 8.280 nan 0.000 0.562 55 T N 7.089 121.017 114.554 -1.043 0.000 2.912 55 T HA 0.180 4.530 4.350 -0.000 0.000 0.299 55 T C 0.327 174.389 174.700 -1.064 0.000 1.052 55 T CA -0.572 61.013 62.100 -0.858 0.000 0.996 55 T CB 0.314 68.839 68.868 -0.571 0.000 1.070 55 T HN 0.848 nan 8.240 nan 0.000 0.465 56 W N 4.451 125.436 121.300 -0.524 0.000 2.678 56 W HA 0.163 4.823 4.660 -0.000 0.000 0.256 56 W C 0.321 176.714 176.519 -0.211 0.000 1.280 56 W CA -0.512 56.664 57.345 -0.281 0.000 1.345 56 W CB -0.575 28.841 29.460 -0.074 0.000 1.118 56 W HN 0.449 nan 8.180 nan 0.000 0.629 57 R N 1.256 121.125 120.500 -1.052 0.000 2.707 57 R HA 0.421 4.761 4.340 -0.000 0.000 0.270 57 R C -0.425 175.620 176.300 -0.426 0.000 1.083 57 R CA 0.346 55.870 56.100 -0.960 0.000 1.182 57 R CB 0.513 30.162 30.300 -1.084 0.000 1.084 57 R HN -0.269 nan 8.270 nan 0.000 0.528 58 T N -0.593 113.797 114.554 -0.274 0.000 3.041 58 T HA 0.430 4.780 4.350 -0.000 0.000 0.321 58 T C 0.375 175.044 174.700 -0.051 0.000 1.184 58 T CA 0.369 62.397 62.100 -0.121 0.000 1.050 58 T CB 1.691 70.538 68.868 -0.035 0.000 1.159 58 T HN 0.862 nan 8.240 nan 0.000 0.469 59 G N 3.176 111.991 108.800 0.025 0.000 4.610 59 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.323 59 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.323 59 G C -0.791 174.130 174.900 0.035 0.000 1.377 59 G CA 0.312 45.448 45.100 0.059 0.000 1.023 59 G HN 0.737 nan 8.290 nan 0.000 0.755 60 L N 2.793 124.011 121.223 -0.009 0.000 2.365 60 L HA 0.627 4.967 4.340 -0.000 0.000 0.273 60 L C 0.260 177.083 176.870 -0.079 0.000 1.000 60 L CA -0.403 54.423 54.840 -0.023 0.000 0.819 60 L CB 1.680 43.733 42.059 -0.010 0.000 1.284 60 L HN 0.820 nan 8.230 nan 0.000 0.418 61 D N 1.534 121.879 120.400 -0.092 0.000 2.440 61 D HA 0.047 4.687 4.640 -0.000 0.000 0.269 61 D C 0.885 177.106 176.300 -0.132 0.000 1.249 61 D CA -0.225 53.686 54.000 -0.149 0.000 1.055 61 D CB 0.313 41.032 40.800 -0.134 0.000 1.104 61 D HN 0.610 nan 8.370 nan 0.000 0.561 62 E N -0.119 120.000 120.200 -0.134 0.000 2.333 62 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 62 E C 0.349 176.876 176.600 -0.122 0.000 1.007 62 E CA 1.101 57.447 56.400 -0.090 0.000 0.845 62 E CB -0.670 29.001 29.700 -0.048 0.000 0.766 62 E HN 0.586 nan 8.360 nan 0.000 0.507 63 N N -0.270 118.300 118.700 -0.216 0.000 2.220 63 N HA 0.186 4.926 4.740 -0.000 0.000 0.195 63 N C 0.775 176.111 175.510 -0.290 0.000 1.123 63 N CA 0.381 53.191 53.050 -0.401 0.000 0.874 63 N CB 1.187 39.096 38.487 -0.963 0.000 0.995 63 N HN 0.332 nan 8.380 nan 0.000 0.498 64 G N 0.614 109.319 108.800 -0.158 0.000 2.159 64 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.227 64 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.227 64 G C -0.411 174.471 174.900 -0.030 0.000 0.986 64 G CA -0.403 44.656 45.100 -0.069 0.000 0.651 64 G HN 0.142 nan 8.290 nan 0.000 0.523 65 E N 1.016 121.190 120.200 -0.044 0.000 2.343 65 E HA 0.368 4.718 4.350 -0.000 0.000 0.269 65 E C -2.334 174.287 176.600 0.034 0.000 1.047 65 E CA -2.032 54.383 56.400 0.026 0.000 0.874 65 E CB 0.529 30.259 29.700 0.050 0.000 1.033 65 E HN 0.119 nan 8.360 nan 0.000 0.409 66 P HA -0.091 nan 4.420 nan 0.000 0.263 66 P C -0.265 177.094 177.300 0.099 0.000 1.175 66 P CA 0.234 63.384 63.100 0.084 0.000 0.761 66 P CB 0.332 32.096 31.700 0.107 0.000 0.794 67 V N 3.722 123.695 119.914 0.099 0.000 2.585 67 V HA -0.064 4.056 4.120 -0.000 0.000 0.296 67 V C 1.750 177.959 176.094 0.191 0.000 1.035 67 V CA 0.624 62.971 62.300 0.078 0.000 1.084 67 V CB 0.300 32.112 31.823 -0.019 0.000 0.953 67 V HN 0.685 nan 8.190 nan 0.000 0.483 68 H N 3.113 122.217 119.070 0.057 0.000 2.355 68 H HA 0.065 4.621 4.556 -0.000 0.000 0.303 68 H C 1.710 177.099 175.328 0.103 0.000 1.061 68 H CA 1.458 57.562 56.048 0.094 0.000 1.368 68 H CB 0.261 30.052 29.762 0.049 0.000 1.412 68 H HN 0.638 nan 8.280 nan 0.000 0.523 69 S N -0.384 115.309 115.700 -0.012 0.000 2.533 69 S HA 0.052 4.522 4.470 -0.000 0.000 0.282 69 S C 0.770 175.240 174.600 -0.218 0.000 1.304 69 S CA 0.069 58.191 58.200 -0.130 0.000 1.063 69 S CB 0.576 63.687 63.200 -0.149 0.000 0.881 69 S HN 0.468 nan 8.310 nan 0.000 0.493 70 S N 4.554 120.157 115.700 -0.162 0.000 2.557 70 S HA 0.258 4.728 4.470 -0.000 0.000 0.223 70 S C 0.420 174.999 174.600 -0.036 0.000 0.969 70 S CA -0.199 57.965 58.200 -0.061 0.000 0.927 70 S CB -0.090 63.203 63.200 0.154 0.000 0.806 70 S HN 0.691 nan 8.310 nan 0.000 0.489 71 M N 2.160 121.670 119.600 -0.150 0.000 2.250 71 M HA 0.336 4.816 4.480 -0.000 0.000 0.344 71 M C -0.509 175.812 176.300 0.035 0.000 1.150 71 M CA -0.262 54.913 55.300 -0.209 0.000 1.147 71 M CB 0.645 33.083 32.600 -0.269 0.000 1.498 71 M HN 0.316 nan 8.290 nan 0.000 0.461 72 Y N -1.016 119.394 120.300 0.182 0.000 2.630 72 Y HA 0.685 5.235 4.550 -0.000 0.000 0.337 72 Y C -0.208 175.664 175.900 -0.047 0.000 1.051 72 Y CA -1.804 56.389 58.100 0.154 0.000 1.121 72 Y CB 0.441 38.954 38.460 0.089 0.000 1.299 72 Y HN 0.399 nan 8.280 nan 0.000 0.498 73 R N 0.756 121.160 120.500 -0.161 0.000 2.638 73 R HA -0.075 4.265 4.340 -0.000 0.000 0.268 73 R C -0.776 175.283 176.300 -0.400 0.000 1.006 73 R CA 0.483 56.144 56.100 -0.732 0.000 1.088 73 R CB -0.776 28.675 30.300 -1.415 0.000 0.950 73 R HN 1.050 nan 8.270 nan 0.000 0.419 74 Y N -3.013 117.385 120.300 0.164 0.000 4.929 74 Y HA -0.272 4.278 4.550 -0.000 0.000 0.252 74 Y C 0.531 176.805 175.900 0.623 0.000 0.950 74 Y CA -0.061 58.266 58.100 0.379 0.000 1.935 74 Y CB -2.406 36.166 38.460 0.187 0.000 1.440 74 Y HN 0.587 nan 8.280 nan 0.000 0.567 75 L N 0.681 122.220 121.223 0.527 0.000 2.453 75 L HA 0.299 4.639 4.340 -0.000 0.000 0.272 75 L C -0.177 177.089 176.870 0.661 0.000 1.182 75 L CA 0.221 55.319 54.840 0.429 0.000 0.858 75 L CB 0.287 42.245 42.059 -0.167 0.000 1.120 75 L HN 0.181 nan 8.230 nan 0.000 0.474 76 W N 3.205 124.681 121.300 0.294 0.000 2.844 76 W HA 0.376 5.036 4.660 -0.000 0.000 0.340 76 W C 0.074 176.761 176.519 0.280 0.000 1.093 76 W CA -0.898 56.614 57.345 0.279 0.000 1.212 76 W CB 1.462 31.122 29.460 0.334 0.000 1.422 76 W HN 0.482 nan 8.180 nan 0.000 0.515 77 S N 1.630 117.605 115.700 0.458 0.000 2.643 77 S HA -0.171 4.299 4.470 -0.000 0.000 0.310 77 S C 0.931 175.820 174.600 0.482 0.000 1.253 77 S CA 1.061 59.492 58.200 0.385 0.000 1.047 77 S CB -0.012 63.284 63.200 0.160 0.000 0.767 77 S HN 0.620 nan 8.310 nan 0.000 0.498 78 N N 3.030 121.959 118.700 0.383 0.000 2.203 78 N HA 0.300 5.040 4.740 -0.000 0.000 0.207 78 N C 0.406 176.244 175.510 0.546 0.000 1.130 78 N CA -0.434 52.949 53.050 0.556 0.000 0.861 78 N CB 0.479 39.239 38.487 0.454 0.000 1.005 78 N HN 0.531 nan 8.380 nan 0.000 0.507 79 G N 0.534 109.383 108.800 0.082 0.000 2.733 79 G HA2 0.449 4.409 3.960 -0.000 0.000 0.288 79 G HA3 0.449 4.409 3.960 -0.000 0.000 0.288 79 G C -3.166 171.258 174.900 -0.793 0.000 1.373 79 G CA -1.591 43.159 45.100 -0.584 0.000 0.895 79 G HN -0.127 nan 8.290 nan 0.000 0.479 80 P HA 0.093 nan 4.420 nan 0.000 0.264 80 P C 0.912 177.728 177.300 -0.807 0.000 1.229 80 P CA -0.092 62.343 63.100 -1.108 0.000 0.780 80 P CB 1.122 32.051 31.700 -1.286 0.000 0.808 81 K N 4.543 124.527 120.400 -0.694 0.000 2.192 81 K HA -0.304 4.016 4.320 -0.000 0.000 0.214 81 K C 1.218 177.568 176.600 -0.416 0.000 1.046 81 K CA 2.018 57.962 56.287 -0.572 0.000 0.937 81 K CB 0.048 32.089 32.500 -0.765 0.000 0.734 81 K HN 0.461 nan 8.250 nan 0.000 0.473 82 E N -0.443 119.499 120.200 -0.430 0.000 2.427 82 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 82 E C 1.923 178.323 176.600 -0.334 0.000 1.028 82 E CA 0.785 57.025 56.400 -0.266 0.000 0.864 82 E CB -0.342 29.241 29.700 -0.196 0.000 0.813 82 E HN 0.409 nan 8.360 nan 0.000 0.514 83 C N 1.535 120.503 119.300 -0.553 0.000 2.539 83 C HA 0.104 4.564 4.460 -0.000 0.000 0.268 83 C C 1.998 176.739 174.990 -0.416 0.000 1.395 83 C CA -0.053 58.573 59.018 -0.654 0.000 1.757 83 C CB -0.733 26.229 27.740 -1.296 0.000 1.851 83 C HN 0.476 nan 8.230 nan 0.000 0.545 84 L N -0.502 120.498 121.223 -0.372 0.000 3.014 84 L HA 0.426 4.766 4.340 -0.000 0.000 0.263 84 L C 0.199 176.927 176.870 -0.236 0.000 1.207 84 L CA 0.266 54.896 54.840 -0.351 0.000 1.017 84 L CB -0.802 40.849 42.059 -0.680 0.000 1.360 84 L HN 0.223 nan 8.230 nan 0.000 0.560 85 E N 1.490 121.590 120.200 -0.166 0.000 2.373 85 E HA 0.226 4.576 4.350 -0.000 0.000 0.267 85 E C -0.909 175.538 176.600 -0.256 0.000 1.032 85 E CA -0.617 55.665 56.400 -0.197 0.000 0.889 85 E CB 0.669 30.345 29.700 -0.040 0.000 0.984 85 E HN 0.243 nan 8.360 nan 0.000 0.425 86 F N 2.565 122.511 119.950 -0.007 0.000 2.495 86 F HA 0.161 4.687 4.527 -0.000 0.000 0.365 86 F C 1.287 176.997 175.800 -0.150 0.000 1.090 86 F CA -0.038 57.934 58.000 -0.048 0.000 1.235 86 F CB 0.747 39.722 39.000 -0.042 0.000 1.119 86 F HN 0.623 nan 8.300 nan 0.000 0.562 87 A N 2.011 124.802 122.820 -0.048 0.000 2.172 87 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 87 A C 1.507 178.956 177.584 -0.225 0.000 1.154 87 A CA 1.525 53.406 52.037 -0.261 0.000 0.701 87 A CB -0.687 18.033 19.000 -0.467 0.000 0.789 87 A HN 0.764 nan 8.150 nan 0.000 0.465 88 D N -3.834 116.494 120.400 -0.119 0.000 2.503 88 D HA 0.118 4.758 4.640 -0.000 0.000 0.218 88 D C -0.400 175.952 176.300 0.088 0.000 1.183 88 D CA -0.256 53.697 54.000 -0.079 0.000 0.827 88 D CB -0.192 40.537 40.800 -0.119 0.000 1.034 88 D HN 0.309 nan 8.370 nan 0.000 0.510 89 Y N 1.468 121.749 120.300 -0.032 0.000 2.299 89 Y HA 0.219 4.769 4.550 -0.000 0.000 0.327 89 Y C -0.577 175.369 175.900 0.077 0.000 1.187 89 Y CA -0.732 57.360 58.100 -0.014 0.000 1.378 89 Y CB 0.268 38.646 38.460 -0.136 0.000 1.205 89 Y HN -0.036 nan 8.280 nan 0.000 0.441 90 T N -0.216 114.242 114.554 -0.161 0.000 2.788 90 T HA 0.204 4.554 4.350 -0.000 0.000 0.287 90 T C 0.970 175.602 174.700 -0.114 0.000 1.007 90 T CA -0.131 61.910 62.100 -0.097 0.000 1.005 90 T CB 0.624 69.468 68.868 -0.039 0.000 1.012 90 T HN 0.387 nan 8.240 nan 0.000 0.530 91 F N 0.658 120.635 119.950 0.046 0.000 2.171 91 F HA 0.003 4.530 4.527 -0.000 0.000 0.300 91 F C 2.289 178.179 175.800 0.150 0.000 1.090 91 F CA 1.333 59.377 58.000 0.074 0.000 1.293 91 F CB -0.588 38.383 39.000 -0.048 0.000 1.013 91 F HN 0.556 nan 8.300 nan 0.000 0.486 92 D N 0.032 120.561 120.400 0.215 0.000 2.104 92 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 92 D C 2.164 178.492 176.300 0.047 0.000 0.994 92 D CA 1.413 55.490 54.000 0.128 0.000 0.830 92 D CB -0.602 40.240 40.800 0.070 0.000 0.959 92 D HN 0.376 nan 8.370 nan 0.000 0.452 93 E N -0.505 119.655 120.200 -0.066 0.000 2.085 93 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 93 E C 2.002 178.485 176.600 -0.194 0.000 0.994 93 E CA 1.163 57.463 56.400 -0.167 0.000 0.801 93 E CB 0.022 29.538 29.700 -0.307 0.000 0.743 93 E HN 0.367 nan 8.360 nan 0.000 0.453 94 H N -1.439 117.427 119.070 -0.341 0.000 2.355 94 H HA -0.014 4.542 4.556 -0.000 0.000 0.303 94 H C 1.299 176.477 175.328 -0.250 0.000 1.061 94 H CA 1.735 57.583 56.048 -0.333 0.000 1.368 94 H CB -0.054 29.501 29.762 -0.345 0.000 1.412 94 H HN 0.131 nan 8.280 nan 0.000 0.523 95 F N -0.636 119.342 119.950 0.046 0.000 2.698 95 F HA 0.245 4.772 4.527 -0.000 0.000 0.295 95 F C 2.248 178.042 175.800 -0.010 0.000 1.124 95 F CA 0.795 58.805 58.000 0.017 0.000 1.426 95 F CB 0.291 39.382 39.000 0.151 0.000 1.120 95 F HN 0.457 nan 8.300 nan 0.000 0.583 96 G N 0.488 109.368 108.800 0.134 0.000 2.328 96 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.256 96 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.256 96 G C 0.347 175.300 174.900 0.089 0.000 1.014 96 G CA 0.792 45.939 45.100 0.079 0.000 0.620 96 G HN 0.480 nan 8.290 nan 0.000 0.530 97 K N -0.144 120.333 120.400 0.128 0.000 2.480 97 K HA 0.731 5.051 4.320 -0.000 0.000 0.258 97 K C -3.214 173.428 176.600 0.070 0.000 0.990 97 K CA -2.280 54.054 56.287 0.079 0.000 0.857 97 K CB 1.306 33.839 32.500 0.055 0.000 1.384 97 K HN 0.037 nan 8.250 nan 0.000 0.446 98 P HA 0.254 nan 4.420 nan 0.000 0.272 98 P C -0.721 176.540 177.300 -0.065 0.000 1.230 98 P CA -0.456 62.639 63.100 -0.009 0.000 0.788 98 P CB 0.361 32.052 31.700 -0.015 0.000 0.949 99 I N -2.725 117.766 120.570 -0.130 0.000 3.191 99 I HA 0.830 5.000 4.170 -0.000 0.000 0.313 99 I C -0.417 175.603 176.117 -0.162 0.000 1.193 99 I CA -1.726 59.463 61.300 -0.184 0.000 0.968 99 I CB 1.651 39.472 38.000 -0.297 0.000 1.262 99 I HN 0.274 nan 8.210 nan 0.000 0.456 100 A N 1.493 124.243 122.820 -0.118 0.000 2.281 100 A HA 0.406 4.726 4.320 -0.000 0.000 0.271 100 A C 0.920 178.466 177.584 -0.063 0.000 1.196 100 A CA 0.232 52.253 52.037 -0.027 0.000 0.807 100 A CB -0.058 18.971 19.000 0.049 0.000 1.138 100 A HN 0.795 nan 8.150 nan 0.000 0.506 101 S N -1.757 113.971 115.700 0.047 0.000 2.556 101 S HA 0.198 4.668 4.470 -0.000 0.000 0.216 101 S C -0.779 173.616 174.600 -0.340 0.000 0.970 101 S CA 0.452 58.584 58.200 -0.114 0.000 0.912 101 S CB -0.228 63.039 63.200 0.112 0.000 0.790 101 S HN 0.512 nan 8.310 nan 0.000 0.504 102 Y N 1.171 121.480 120.300 0.015 0.000 2.477 102 Y HA 0.361 4.911 4.550 -0.000 0.000 0.340 102 Y C -2.928 172.901 175.900 -0.117 0.000 0.987 102 Y CA -2.693 55.439 58.100 0.053 0.000 1.127 102 Y CB 0.273 38.883 38.460 0.250 0.000 1.139 102 Y HN 0.042 nan 8.280 nan 0.000 0.637 103 P HA 0.062 nan 4.420 nan 0.000 0.267 103 P C -2.454 174.437 177.300 -0.683 0.000 1.200 103 P CA -0.950 61.676 63.100 -0.789 0.000 0.772 103 P CB 0.425 31.780 31.700 -0.576 0.000 0.855 104 P HA 0.127 nan 4.420 nan 0.000 0.273 104 P C 1.148 178.369 177.300 -0.132 0.000 1.250 104 P CA -0.355 62.318 63.100 -0.711 0.000 0.793 104 P CB 0.504 31.685 31.700 -0.865 0.000 1.011 105 R N 1.132 121.714 120.500 0.136 0.000 2.168 105 R HA -0.284 4.056 4.340 -0.000 0.000 0.242 105 R C 1.896 178.428 176.300 0.387 0.000 1.123 105 R CA 2.380 58.707 56.100 0.378 0.000 0.928 105 R CB -0.809 29.624 30.300 0.223 0.000 0.873 105 R HN 0.556 nan 8.270 nan 0.000 0.434 106 E N -0.449 119.910 120.200 0.265 0.000 2.171 106 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 106 E C 1.906 178.723 176.600 0.363 0.000 0.997 106 E CA 1.524 58.154 56.400 0.383 0.000 0.810 106 E CB 0.137 30.009 29.700 0.286 0.000 0.738 106 E HN 0.270 nan 8.360 nan 0.000 0.467 107 V N 0.876 120.897 119.914 0.177 0.000 2.283 107 V HA -0.242 3.878 4.120 -0.000 0.000 0.243 107 V C 2.382 178.672 176.094 0.327 0.000 1.039 107 V CA 1.351 63.762 62.300 0.184 0.000 1.016 107 V CB -0.386 31.325 31.823 -0.187 0.000 0.650 107 V HN 0.321 nan 8.190 nan 0.000 0.449 108 L N -1.472 119.875 121.223 0.206 0.000 2.141 108 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 108 L C 2.340 179.312 176.870 0.170 0.000 1.094 108 L CA 1.678 56.618 54.840 0.166 0.000 0.763 108 L CB -0.521 41.444 42.059 -0.158 0.000 0.908 108 L HN 0.534 nan 8.230 nan 0.000 0.437 109 W N 1.739 123.095 121.300 0.094 0.000 2.333 109 W HA -0.290 4.370 4.660 -0.000 0.000 0.316 109 W C 2.217 178.775 176.519 0.066 0.000 1.215 109 W CA 1.989 59.407 57.345 0.122 0.000 1.278 109 W CB -0.506 29.112 29.460 0.262 0.000 1.154 109 W HN 0.242 nan 8.180 nan 0.000 0.486 110 D N -1.986 118.487 120.400 0.122 0.000 2.144 110 D HA -0.303 4.337 4.640 -0.000 0.000 0.199 110 D C 2.133 178.319 176.300 -0.190 0.000 0.984 110 D CA 1.731 55.704 54.000 -0.045 0.000 0.834 110 D CB -0.557 40.369 40.800 0.210 0.000 0.955 110 D HN 0.191 nan 8.370 nan 0.000 0.465 111 Y N 1.544 121.658 120.300 -0.310 0.000 2.114 111 Y HA -0.162 4.388 4.550 -0.000 0.000 0.284 111 Y C 2.025 177.652 175.900 -0.456 0.000 1.143 111 Y CA 2.028 59.732 58.100 -0.661 0.000 1.135 111 Y CB -0.696 37.677 38.460 -0.146 0.000 0.980 111 Y HN 0.200 nan 8.280 nan 0.000 0.499 112 I N -1.496 118.817 120.570 -0.428 0.000 2.315 112 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 112 I C 2.088 177.797 176.117 -0.680 0.000 1.117 112 I CA 1.597 62.577 61.300 -0.534 0.000 1.404 112 I CB -0.608 37.106 38.000 -0.478 0.000 1.071 112 I HN 0.043 nan 8.210 nan 0.000 0.419 113 K N 1.814 121.824 120.400 -0.651 0.000 2.063 113 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 113 K C 2.256 178.491 176.600 -0.608 0.000 1.048 113 K CA 1.776 57.595 56.287 -0.780 0.000 0.928 113 K CB -0.715 31.422 32.500 -0.606 0.000 0.713 113 K HN 0.586 nan 8.250 nan 0.000 0.442 114 G N 1.229 109.741 108.800 -0.479 0.000 2.529 114 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.219 114 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.219 114 G C 1.461 175.984 174.900 -0.628 0.000 1.177 114 G CA 1.292 46.220 45.100 -0.288 0.000 0.773 114 G HN 0.287 nan 8.290 nan 0.000 0.573 115 R N 0.215 120.000 120.500 -1.192 0.000 2.091 115 R HA -0.083 4.257 4.340 -0.000 0.000 0.238 115 R C 2.706 178.512 176.300 -0.824 0.000 1.136 115 R CA 2.038 57.218 56.100 -1.533 0.000 0.959 115 R CB -0.325 29.017 30.300 -1.597 0.000 0.856 115 R HN 0.417 nan 8.270 nan 0.000 0.437 116 V N -2.309 117.169 119.914 -0.727 0.000 2.951 116 V HA 0.018 4.138 4.120 -0.000 0.000 0.255 116 V C 1.609 177.590 176.094 -0.188 0.000 1.088 116 V CA 1.151 63.145 62.300 -0.510 0.000 1.109 116 V CB -0.249 31.126 31.823 -0.745 0.000 0.724 116 V HN 0.235 nan 8.190 nan 0.000 0.471 117 E N 1.283 121.376 120.200 -0.178 0.000 2.015 117 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 117 E C 2.216 178.804 176.600 -0.021 0.000 0.991 117 E CA 1.680 58.105 56.400 0.041 0.000 0.802 117 E CB -0.273 29.447 29.700 0.034 0.000 0.759 117 E HN 0.640 nan 8.360 nan 0.000 0.447 118 K N 0.639 120.980 120.400 -0.098 0.000 2.059 118 K HA -0.242 4.078 4.320 -0.000 0.000 0.212 118 K C 1.983 178.546 176.600 -0.063 0.000 1.050 118 K CA 1.633 57.880 56.287 -0.068 0.000 0.927 118 K CB -0.214 32.242 32.500 -0.074 0.000 0.714 118 K HN 0.138 nan 8.250 nan 0.000 0.447 119 A N 0.260 123.015 122.820 -0.109 0.000 2.121 119 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 119 A C 1.427 179.014 177.584 0.004 0.000 1.154 119 A CA 1.175 53.175 52.037 -0.061 0.000 0.679 119 A CB -0.784 18.155 19.000 -0.102 0.000 0.795 119 A HN 0.662 nan 8.150 nan 0.000 0.458 120 G N -0.752 108.062 108.800 0.024 0.000 2.305 120 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.287 120 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.287 120 G C 0.781 175.712 174.900 0.052 0.000 1.036 120 G CA 0.967 46.089 45.100 0.037 0.000 0.887 120 G HN 1.538 nan 8.290 nan 0.000 0.505 121 V N -2.714 117.293 119.914 0.155 0.000 3.649 121 V HA 0.293 4.413 4.120 -0.000 0.000 0.275 121 V C 2.322 178.551 176.094 0.225 0.000 1.281 121 V CA 1.494 63.946 62.300 0.253 0.000 1.143 121 V CB -0.199 31.805 31.823 0.302 0.000 0.892 121 V HN 0.449 nan 8.190 nan 0.000 0.441 122 R N 2.440 123.047 120.500 0.178 0.000 2.139 122 R HA -0.228 4.112 4.340 -0.000 0.000 0.243 122 R C 2.316 178.544 176.300 -0.121 0.000 1.145 122 R CA 2.304 58.362 56.100 -0.070 0.000 0.976 122 R CB -0.235 29.876 30.300 -0.316 0.000 0.866 122 R HN 0.812 nan 8.270 nan 0.000 0.449 123 K N -1.185 119.089 120.400 -0.210 0.000 2.360 123 K HA -0.171 4.149 4.320 -0.000 0.000 0.201 123 K C 0.940 177.327 176.600 -0.356 0.000 1.046 123 K CA 1.431 57.532 56.287 -0.310 0.000 0.945 123 K CB -0.208 32.048 32.500 -0.407 0.000 0.750 123 K HN 0.278 nan 8.250 nan 0.000 0.464 124 Y N 1.407 121.642 120.300 -0.108 0.000 2.546 124 Y HA 0.246 4.796 4.550 -0.000 0.000 0.287 124 Y C 0.756 176.508 175.900 -0.246 0.000 1.158 124 Y CA -0.315 57.689 58.100 -0.160 0.000 1.307 124 Y CB 0.052 38.421 38.460 -0.152 0.000 1.036 124 Y HN -0.058 nan 8.280 nan 0.000 0.532 125 I N 0.927 121.399 120.570 -0.164 0.000 2.385 125 I HA 0.274 4.444 4.170 -0.000 0.000 0.294 125 I C -0.007 175.862 176.117 -0.414 0.000 0.988 125 I CA -0.550 60.502 61.300 -0.414 0.000 1.265 125 I CB 1.245 38.803 38.000 -0.737 0.000 1.388 125 I HN -0.151 nan 8.210 nan 0.000 0.480 126 R N 5.772 126.026 120.500 -0.409 0.000 2.247 126 R HA 0.414 4.754 4.340 -0.000 0.000 0.329 126 R C -0.905 175.297 176.300 -0.163 0.000 1.014 126 R CA -0.524 55.474 56.100 -0.171 0.000 0.907 126 R CB 0.703 30.984 30.300 -0.032 0.000 1.146 126 R HN 0.365 nan 8.270 nan 0.000 0.499 127 F N 1.185 121.138 119.950 0.005 0.000 2.373 127 F HA 0.038 4.565 4.527 -0.000 0.000 0.302 127 F C 1.804 177.640 175.800 0.061 0.000 1.247 127 F CA 0.009 58.021 58.000 0.019 0.000 1.169 127 F CB 0.302 39.287 39.000 -0.024 0.000 1.309 127 F HN 0.576 nan 8.300 nan 0.000 0.537 128 N N -0.016 118.872 118.700 0.313 0.000 2.710 128 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 128 N C -1.146 174.484 175.510 0.200 0.000 1.059 128 N CA 0.527 53.715 53.050 0.230 0.000 0.720 128 N CB -0.561 38.045 38.487 0.199 0.000 0.983 128 N HN 0.519 nan 8.380 nan 0.000 0.544 129 T N 0.322 114.967 114.554 0.151 0.000 2.890 129 T HA 0.556 4.906 4.350 -0.000 0.000 0.295 129 T C -0.340 174.356 174.700 -0.005 0.000 0.993 129 T CA -0.295 61.843 62.100 0.063 0.000 0.979 129 T CB 1.646 70.605 68.868 0.152 0.000 0.967 129 T HN 0.335 nan 8.240 nan 0.000 0.441 130 A N 3.273 126.041 122.820 -0.088 0.000 2.290 130 A HA 0.708 5.028 4.320 -0.000 0.000 0.310 130 A C 0.208 177.644 177.584 -0.248 0.000 1.202 130 A CA -0.567 51.412 52.037 -0.096 0.000 0.837 130 A CB 0.471 19.487 19.000 0.027 0.000 1.139 130 A HN 0.698 nan 8.150 nan 0.000 0.509 131 V N 4.325 124.042 119.914 -0.329 0.000 2.521 131 V HA 0.117 4.237 4.120 -0.000 0.000 0.286 131 V C 1.204 177.149 176.094 -0.249 0.000 1.034 131 V CA -0.011 62.011 62.300 -0.464 0.000 1.045 131 V CB 0.670 32.065 31.823 -0.714 0.000 0.974 131 V HN 1.004 nan 8.190 nan 0.000 0.480 132 R N 1.605 122.012 120.500 -0.154 0.000 2.142 132 R HA 0.233 4.573 4.340 -0.000 0.000 0.204 132 R C 0.157 176.575 176.300 0.197 0.000 1.059 132 R CA 0.511 56.622 56.100 0.018 0.000 1.055 132 R CB 0.163 30.447 30.300 -0.027 0.000 0.976 132 R HN 0.798 nan 8.270 nan 0.000 0.483 133 H N -1.215 117.864 119.070 0.015 0.000 3.085 133 H HA 0.444 5.000 4.556 -0.000 0.000 0.356 133 H C -1.711 173.667 175.328 0.084 0.000 1.178 133 H CA -0.695 55.404 56.048 0.085 0.000 1.214 133 H CB 1.614 31.401 29.762 0.042 0.000 1.881 133 H HN -0.272 nan 8.280 nan 0.000 0.538 134 V N 4.212 124.061 119.914 -0.107 0.000 2.443 134 V HA 0.375 4.495 4.120 -0.000 0.000 0.293 134 V C -0.225 175.721 176.094 -0.247 0.000 1.021 134 V CA -0.663 61.597 62.300 -0.067 0.000 0.848 134 V CB 1.611 33.520 31.823 0.144 0.000 0.998 134 V HN 0.730 nan 8.190 nan 0.000 0.424 135 E N 2.874 123.002 120.200 -0.120 0.000 2.227 135 E HA 0.534 4.883 4.350 -0.000 0.000 0.268 135 E C -1.668 175.032 176.600 0.166 0.000 0.907 135 E CA -0.756 55.607 56.400 -0.061 0.000 0.786 135 E CB 2.733 32.355 29.700 -0.131 0.000 1.191 135 E HN 0.516 nan 8.360 nan 0.000 0.411 136 F N 3.182 123.090 119.950 -0.071 0.000 2.415 136 F HA 0.334 4.861 4.527 -0.000 0.000 0.348 136 F C -0.547 175.128 175.800 -0.208 0.000 1.119 136 F CA -1.024 56.807 58.000 -0.281 0.000 1.069 136 F CB 0.774 39.555 39.000 -0.365 0.000 1.124 136 F HN 0.278 nan 8.300 nan 0.000 0.472 137 N N 6.698 124.889 118.700 -0.848 0.000 2.462 137 N HA 0.053 4.793 4.740 -0.000 0.000 0.242 137 N C 0.864 175.794 175.510 -0.967 0.000 1.010 137 N CA -0.246 52.401 53.050 -0.672 0.000 0.939 137 N CB 1.278 39.529 38.487 -0.393 0.000 1.127 137 N HN 0.656 nan 8.380 nan 0.000 0.509 138 E N 1.818 121.617 120.200 -0.668 0.000 2.070 138 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 138 E C 1.083 177.492 176.600 -0.319 0.000 1.004 138 E CA 1.478 57.609 56.400 -0.450 0.000 0.805 138 E CB 0.069 29.658 29.700 -0.184 0.000 0.744 138 E HN 0.661 nan 8.360 nan 0.000 0.451 139 D N 0.199 120.448 120.400 -0.252 0.000 2.104 139 D HA -0.132 4.508 4.640 -0.000 0.000 0.194 139 D C 1.824 178.020 176.300 -0.172 0.000 0.994 139 D CA 1.962 55.860 54.000 -0.169 0.000 0.830 139 D CB -0.608 40.114 40.800 -0.131 0.000 0.959 139 D HN 0.195 nan 8.370 nan 0.000 0.452 140 S N -1.983 113.583 115.700 -0.224 0.000 2.535 140 S HA 0.099 4.569 4.470 -0.000 0.000 0.214 140 S C 0.740 175.220 174.600 -0.200 0.000 0.980 140 S CA 0.190 58.283 58.200 -0.179 0.000 0.907 140 S CB 0.073 63.179 63.200 -0.156 0.000 0.790 140 S HN 0.116 nan 8.310 nan 0.000 0.510 141 Q N 1.468 121.068 119.800 -0.333 0.000 2.487 141 Q HA -0.145 4.196 4.340 -0.000 0.000 0.279 141 Q C -0.052 175.855 176.000 -0.154 0.000 1.228 141 Q CA 1.120 56.769 55.803 -0.256 0.000 0.873 141 Q CB -2.305 26.409 28.738 -0.041 0.000 1.260 141 Q HN 0.944 nan 8.270 nan 0.000 0.471 142 T N -3.654 110.701 114.554 -0.333 0.000 2.865 142 T HA 0.811 5.161 4.350 -0.000 0.000 0.294 142 T C -0.379 174.215 174.700 -0.176 0.000 1.119 142 T CA -0.868 61.160 62.100 -0.119 0.000 1.007 142 T CB 1.133 69.970 68.868 -0.051 0.000 1.225 142 T HN 0.108 nan 8.240 nan 0.000 0.515 143 F N 0.668 120.753 119.950 0.224 0.000 2.443 143 F HA 0.543 5.070 4.527 -0.000 0.000 0.335 143 F C 0.770 176.680 175.800 0.183 0.000 1.104 143 F CA -0.713 57.440 58.000 0.255 0.000 1.013 143 F CB 2.121 41.309 39.000 0.313 0.000 1.136 143 F HN 0.531 nan 8.300 nan 0.000 0.470 144 T N 3.413 118.128 114.554 0.269 0.000 2.743 144 T HA 0.453 4.803 4.350 -0.000 0.000 0.292 144 T C -0.424 174.386 174.700 0.184 0.000 0.972 144 T CA -0.500 61.710 62.100 0.184 0.000 0.967 144 T CB 0.940 69.853 68.868 0.074 0.000 0.926 144 T HN 0.233 nan 8.240 nan 0.000 0.459 145 V N 4.682 124.735 119.914 0.232 0.000 2.347 145 V HA 0.368 4.488 4.120 -0.000 0.000 0.280 145 V C 0.385 176.448 176.094 -0.051 0.000 1.021 145 V CA -0.653 61.700 62.300 0.088 0.000 0.847 145 V CB 1.509 33.399 31.823 0.112 0.000 0.990 145 V HN 0.934 nan 8.190 nan 0.000 0.444 146 T N 5.337 119.822 114.554 -0.116 0.000 2.767 146 T HA 0.639 4.989 4.350 -0.000 0.000 0.284 146 T C -0.177 174.310 174.700 -0.354 0.000 0.973 146 T CA -0.385 61.609 62.100 -0.177 0.000 0.996 146 T CB 1.421 70.269 68.868 -0.033 0.000 0.927 146 T HN 0.676 nan 8.240 nan 0.000 0.456 147 V N 1.526 121.105 119.914 -0.559 0.000 3.074 147 V HA 0.741 4.861 4.120 -0.000 0.000 0.314 147 V C -0.978 174.801 176.094 -0.524 0.000 1.117 147 V CA -1.328 60.591 62.300 -0.634 0.000 1.014 147 V CB 2.109 33.365 31.823 -0.945 0.000 1.057 147 V HN 0.830 nan 8.190 nan 0.000 0.438 148 Q N 1.427 120.982 119.800 -0.409 0.000 2.341 148 Q HA 0.350 4.690 4.340 -0.000 0.000 0.268 148 Q C -1.248 174.509 176.000 -0.405 0.000 1.013 148 Q CA -0.457 55.119 55.803 -0.378 0.000 0.798 148 Q CB 1.602 30.110 28.738 -0.384 0.000 1.253 148 Q HN 0.940 nan 8.270 nan 0.000 0.457 149 D N 2.632 122.908 120.400 -0.207 0.000 2.339 149 D HA 0.037 4.677 4.640 -0.000 0.000 0.241 149 D C 0.169 176.417 176.300 -0.087 0.000 1.183 149 D CA 0.004 53.975 54.000 -0.048 0.000 0.859 149 D CB 0.727 41.635 40.800 0.180 0.000 1.067 149 D HN 0.701 nan 8.370 nan 0.000 0.484 150 H N 2.423 121.534 119.070 0.068 0.000 2.547 150 H HA 0.036 4.592 4.556 -0.000 0.000 0.266 150 H C 1.183 176.546 175.328 0.059 0.000 0.988 150 H CA 0.464 56.545 56.048 0.054 0.000 1.147 150 H CB 0.515 30.303 29.762 0.044 0.000 1.365 150 H HN 0.387 nan 8.280 nan 0.000 0.589 151 T N -0.338 114.311 114.554 0.160 0.000 2.894 151 T HA -0.078 4.272 4.350 -0.000 0.000 0.258 151 T C 2.093 176.848 174.700 0.092 0.000 1.043 151 T CA 1.639 63.809 62.100 0.117 0.000 1.141 151 T CB -0.026 68.904 68.868 0.104 0.000 0.873 151 T HN 0.511 nan 8.240 nan 0.000 0.449 152 T N -0.908 113.698 114.554 0.087 0.000 3.086 152 T HA 0.152 4.502 4.350 -0.000 0.000 0.250 152 T C 0.502 175.243 174.700 0.068 0.000 1.074 152 T CA 0.345 62.487 62.100 0.069 0.000 0.988 152 T CB -0.291 68.615 68.868 0.063 0.000 0.988 152 T HN 0.196 nan 8.240 nan 0.000 0.530 153 D N 1.226 121.673 120.400 0.079 0.000 2.689 153 D HA -0.130 4.510 4.640 -0.000 0.000 0.237 153 D C -0.807 175.520 176.300 0.045 0.000 1.148 153 D CA 0.911 54.954 54.000 0.071 0.000 0.656 153 D CB -1.440 39.410 40.800 0.082 0.000 1.050 153 D HN 0.568 nan 8.370 nan 0.000 0.426 154 T N 0.342 114.922 114.554 0.043 0.000 2.893 154 T HA 0.676 5.026 4.350 -0.000 0.000 0.291 154 T C 0.423 175.158 174.700 0.057 0.000 1.028 154 T CA -0.663 61.480 62.100 0.071 0.000 0.995 154 T CB 1.579 70.520 68.868 0.121 0.000 1.051 154 T HN 0.109 nan 8.240 nan 0.000 0.470 155 I N 3.510 124.108 120.570 0.047 0.000 2.389 155 I HA 0.512 4.682 4.170 -0.000 0.000 0.288 155 I C -0.873 175.284 176.117 0.067 0.000 0.999 155 I CA -0.948 60.337 61.300 -0.025 0.000 1.129 155 I CB 0.833 38.804 38.000 -0.049 0.000 1.288 155 I HN 0.719 nan 8.210 nan 0.000 0.444 156 Y N 3.944 124.225 120.300 -0.032 0.000 2.638 156 Y HA 0.852 5.402 4.550 -0.000 0.000 0.339 156 Y C -0.626 175.266 175.900 -0.013 0.000 1.084 156 Y CA -1.237 56.856 58.100 -0.011 0.000 1.068 156 Y CB 1.390 39.853 38.460 0.005 0.000 1.294 156 Y HN 0.469 nan 8.280 nan 0.000 0.480 157 S N 0.970 116.791 115.700 0.202 0.000 2.570 157 S HA 0.983 5.453 4.470 -0.000 0.000 0.286 157 S C -1.097 173.629 174.600 0.210 0.000 1.099 157 S CA -0.321 57.943 58.200 0.106 0.000 0.913 157 S CB 1.714 64.944 63.200 0.050 0.000 1.085 157 S HN 1.550 nan 8.310 nan 0.000 0.480 158 A N 0.903 123.840 122.820 0.195 0.000 2.469 158 A HA 0.953 5.273 4.320 -0.000 0.000 0.299 158 A C -0.321 177.231 177.584 -0.054 0.000 1.098 158 A CA -0.697 51.384 52.037 0.074 0.000 0.737 158 A CB 1.298 20.367 19.000 0.116 0.000 1.312 158 A HN 1.755 nan 8.150 nan 0.000 0.414 159 A N 0.535 123.192 122.820 -0.272 0.000 2.301 159 A HA 0.823 5.143 4.320 -0.000 0.000 0.312 159 A C -1.024 176.268 177.584 -0.486 0.000 1.182 159 A CA -0.154 51.768 52.037 -0.191 0.000 0.826 159 A CB -0.048 18.883 19.000 -0.116 0.000 1.134 159 A HN 0.754 nan 8.150 nan 0.000 0.501 160 F N 0.149 120.198 119.950 0.164 0.000 2.588 160 F HA 0.341 4.868 4.527 -0.000 0.000 0.310 160 F C 0.645 176.590 175.800 0.241 0.000 1.082 160 F CA -0.672 57.432 58.000 0.173 0.000 0.929 160 F CB 2.303 41.402 39.000 0.165 0.000 1.254 160 F HN 0.646 nan 8.300 nan 0.000 0.455 161 D N 0.534 121.138 120.400 0.340 0.000 2.240 161 D HA -0.020 4.620 4.640 -0.000 0.000 0.206 161 D C -0.525 175.771 176.300 -0.007 0.000 0.963 161 D CA 1.540 55.603 54.000 0.104 0.000 0.863 161 D CB 0.369 41.150 40.800 -0.033 0.000 0.973 161 D HN 0.296 nan 8.370 nan 0.000 0.501 162 Y N -0.603 119.913 120.300 0.359 0.000 2.553 162 Y HA 0.430 4.980 4.550 -0.000 0.000 0.347 162 Y C -0.350 175.479 175.900 -0.118 0.000 1.019 162 Y CA -1.033 57.196 58.100 0.216 0.000 1.032 162 Y CB 2.228 40.830 38.460 0.237 0.000 1.284 162 Y HN -0.421 nan 8.280 nan 0.000 0.466 163 V N 2.819 122.568 119.914 -0.275 0.000 2.588 163 V HA 0.569 4.689 4.120 -0.000 0.000 0.304 163 V C -1.060 174.664 176.094 -0.616 0.000 1.042 163 V CA -0.926 61.026 62.300 -0.579 0.000 0.877 163 V CB 1.957 33.239 31.823 -0.901 0.000 0.996 163 V HN 0.529 nan 8.190 nan 0.000 0.425 164 V N 3.289 122.906 119.914 -0.496 0.000 2.357 164 V HA 0.330 4.450 4.120 -0.000 0.000 0.284 164 V C 0.002 175.804 176.094 -0.487 0.000 1.018 164 V CA -0.541 61.498 62.300 -0.435 0.000 0.841 164 V CB 1.515 33.183 31.823 -0.258 0.000 0.991 164 V HN 1.005 nan 8.190 nan 0.000 0.437 165 C N 6.163 125.097 119.300 -0.610 0.000 2.303 165 C HA 0.529 4.989 4.460 -0.000 0.000 0.341 165 C C 0.861 175.800 174.990 -0.085 0.000 1.244 165 C CA -0.211 58.588 59.018 -0.364 0.000 1.765 165 C CB -1.148 26.293 27.740 -0.497 0.000 2.379 165 C HN 1.009 nan 8.230 nan 0.000 0.530 166 C N 4.641 123.926 119.300 -0.024 0.000 2.887 166 C HA 0.207 4.667 4.460 -0.000 0.000 0.240 166 C C 1.695 176.720 174.990 0.057 0.000 1.872 166 C CA -0.213 58.813 59.018 0.013 0.000 1.626 166 C CB -1.797 25.909 27.740 -0.056 0.000 3.115 166 C HN 0.973 nan 8.230 nan 0.000 0.488 167 T N -1.930 112.738 114.554 0.190 0.000 3.107 167 T HA 0.449 4.799 4.350 -0.000 0.000 0.249 167 T C 1.082 175.911 174.700 0.216 0.000 1.096 167 T CA 0.787 63.004 62.100 0.195 0.000 1.012 167 T CB 0.149 69.228 68.868 0.351 0.000 0.977 167 T HN 1.197 nan 8.240 nan 0.000 0.527 168 G N 2.237 111.145 108.800 0.181 0.000 2.829 168 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.628 168 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.628 168 G C -0.166 174.699 174.900 -0.059 0.000 1.412 168 G CA 0.061 45.191 45.100 0.049 0.000 0.864 168 G HN 1.251 nan 8.290 nan 0.000 0.544 169 H N -3.359 115.452 119.070 -0.431 0.000 3.043 169 H HA 0.569 5.125 4.556 -0.000 0.000 0.244 169 H C -0.025 174.843 175.328 -0.766 0.000 1.199 169 H CA -0.431 55.185 56.048 -0.720 0.000 0.956 169 H CB -0.073 28.950 29.762 -1.232 0.000 2.305 169 H HN 0.453 nan 8.280 nan 0.000 0.665 170 F N 0.674 120.292 119.950 -0.554 0.000 2.879 170 F HA 0.473 5.000 4.527 -0.000 0.000 0.354 170 F C 0.706 175.797 175.800 -1.182 0.000 1.291 170 F CA -0.431 56.994 58.000 -0.959 0.000 1.238 170 F CB 1.129 39.645 39.000 -0.805 0.000 1.005 170 F HN 0.230 nan 8.300 nan 0.000 0.508 171 S N -1.687 113.717 115.700 -0.494 0.000 2.663 171 S HA 0.076 4.546 4.470 -0.000 0.000 0.247 171 S C 0.736 175.201 174.600 -0.224 0.000 1.074 171 S CA 0.106 58.093 58.200 -0.354 0.000 0.955 171 S CB 0.607 63.550 63.200 -0.430 0.000 0.901 171 S HN 0.129 nan 8.310 nan 0.000 0.505 172 T N 5.212 119.751 114.554 -0.025 0.000 2.762 172 T HA 0.399 4.749 4.350 -0.000 0.000 0.303 172 T C -2.873 171.839 174.700 0.020 0.000 0.977 172 T CA -1.421 60.639 62.100 -0.066 0.000 0.961 172 T CB 1.154 69.996 68.868 -0.043 0.000 0.944 172 T HN 0.026 nan 8.240 nan 0.000 0.481 173 P HA 0.106 nan 4.420 nan 0.000 0.271 173 P C -0.978 176.116 177.300 -0.345 0.000 1.216 173 P CA -0.546 62.158 63.100 -0.660 0.000 0.776 173 P CB 0.298 31.297 31.700 -1.168 0.000 0.881 174 Y N 3.855 123.950 120.300 -0.342 0.000 2.383 174 Y HA 0.372 4.922 4.550 -0.000 0.000 0.344 174 Y C -0.634 175.248 175.900 -0.030 0.000 0.986 174 Y CA -0.455 57.577 58.100 -0.113 0.000 1.175 174 Y CB 0.458 38.918 38.460 0.001 0.000 1.152 174 Y HN 0.051 nan 8.280 nan 0.000 0.511 175 V N 9.292 128.935 119.914 -0.451 0.000 2.320 175 V HA 0.304 4.424 4.120 -0.000 0.000 0.268 175 V C -2.099 173.759 176.094 -0.392 0.000 1.021 175 V CA -1.494 60.651 62.300 -0.258 0.000 0.813 175 V CB 0.365 32.122 31.823 -0.109 0.000 1.054 175 V HN 0.727 nan 8.190 nan 0.000 0.444 176 P HA 0.321 nan 4.420 nan 0.000 0.274 176 P C -0.455 176.659 177.300 -0.310 0.000 1.237 176 P CA -0.242 62.562 63.100 -0.494 0.000 0.793 176 P CB 1.674 33.077 31.700 -0.496 0.000 0.977 177 E N 0.655 120.606 120.200 -0.416 0.000 2.231 177 E HA 0.420 4.770 4.350 -0.000 0.000 0.277 177 E C -1.259 174.828 176.600 -0.854 0.000 0.999 177 E CA -0.564 55.600 56.400 -0.392 0.000 0.827 177 E CB 0.537 30.092 29.700 -0.241 0.000 1.101 177 E HN 0.263 nan 8.360 nan 0.000 0.393 178 F N 1.725 121.068 119.950 -1.011 0.000 2.520 178 F HA 0.181 4.708 4.527 -0.000 0.000 0.322 178 F C 0.389 175.684 175.800 -0.841 0.000 1.103 178 F CA -0.828 56.585 58.000 -0.978 0.000 0.926 178 F CB 1.641 39.950 39.000 -1.153 0.000 1.154 178 F HN 0.406 nan 8.300 nan 0.000 0.453 179 E N 1.696 121.729 120.200 -0.278 0.000 2.652 179 E HA 0.208 4.558 4.350 -0.000 0.000 0.255 179 E C 1.025 177.553 176.600 -0.121 0.000 0.952 179 E CA 1.397 57.693 56.400 -0.174 0.000 0.947 179 E CB 0.216 29.843 29.700 -0.122 0.000 0.912 179 E HN 0.969 nan 8.360 nan 0.000 0.489 180 G N 4.622 113.404 108.800 -0.031 0.000 2.195 180 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.224 180 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.224 180 G C 0.543 175.597 174.900 0.256 0.000 0.990 180 G CA 0.105 45.253 45.100 0.081 0.000 0.639 180 G HN 0.562 nan 8.290 nan 0.000 0.514 181 F N 2.435 122.413 119.950 0.048 0.000 2.192 181 F HA -0.067 4.460 4.527 -0.000 0.000 0.301 181 F C 2.695 178.553 175.800 0.097 0.000 1.079 181 F CA 1.665 59.701 58.000 0.059 0.000 1.303 181 F CB -0.271 38.749 39.000 0.034 0.000 1.024 181 F HN 0.575 nan 8.300 nan 0.000 0.494 182 E N 0.592 120.948 120.200 0.259 0.000 2.347 182 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 182 E C 1.422 178.105 176.600 0.138 0.000 1.008 182 E CA 0.964 57.460 56.400 0.159 0.000 0.852 182 E CB -0.429 29.332 29.700 0.103 0.000 0.783 182 E HN 0.387 nan 8.360 nan 0.000 0.505 183 K N -0.305 120.197 120.400 0.169 0.000 2.313 183 K HA 0.143 4.463 4.320 -0.000 0.000 0.197 183 K C 0.570 177.267 176.600 0.163 0.000 1.061 183 K CA -0.416 55.951 56.287 0.133 0.000 0.980 183 K CB 0.098 32.663 32.500 0.109 0.000 0.888 183 K HN -0.035 nan 8.250 nan 0.000 0.502 184 F N 1.296 121.290 119.950 0.073 0.000 2.628 184 F HA -0.012 4.515 4.527 -0.000 0.000 0.362 184 F C 1.318 177.132 175.800 0.024 0.000 1.148 184 F CA 0.606 58.637 58.000 0.052 0.000 1.352 184 F CB 0.869 39.898 39.000 0.048 0.000 1.081 184 F HN 0.076 nan 8.300 nan 0.000 0.605 185 G N 2.997 111.310 108.800 -0.811 0.000 3.062 185 G HA2 0.337 4.297 3.960 -0.000 0.000 0.228 185 G HA3 0.337 4.297 3.960 -0.000 0.000 0.228 185 G C 0.400 175.016 174.900 -0.474 0.000 1.094 185 G CA 0.341 45.155 45.100 -0.477 0.000 0.782 185 G HN 1.019 nan 8.290 nan 0.000 0.541 186 G N -0.407 107.871 108.800 -0.870 0.000 2.511 186 G HA2 0.493 4.453 3.960 -0.000 0.000 0.316 186 G HA3 0.493 4.453 3.960 -0.000 0.000 0.316 186 G C -0.410 174.663 174.900 0.289 0.000 1.210 186 G CA -0.936 44.087 45.100 -0.129 0.000 0.969 186 G HN 0.222 nan 8.290 nan 0.000 0.492 187 R N -0.520 120.131 120.500 0.252 0.000 2.570 187 R HA 0.199 4.539 4.340 -0.000 0.000 0.277 187 R C -0.392 175.999 176.300 0.151 0.000 1.039 187 R CA 0.213 56.434 56.100 0.203 0.000 1.065 187 R CB 0.071 30.503 30.300 0.220 0.000 0.964 187 R HN 0.344 nan 8.270 nan 0.000 0.428 188 I N 6.785 127.372 120.570 0.027 0.000 2.433 188 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 188 I C -0.415 175.666 176.117 -0.060 0.000 1.001 188 I CA -0.880 60.326 61.300 -0.155 0.000 1.119 188 I CB 1.548 39.303 38.000 -0.408 0.000 1.289 188 I HN 0.528 nan 8.210 nan 0.000 0.438 189 L N 2.603 123.792 121.223 -0.056 0.000 2.540 189 L HA 0.611 4.951 4.340 -0.000 0.000 0.256 189 L C -1.055 175.845 176.870 0.050 0.000 1.001 189 L CA -0.901 53.968 54.840 0.048 0.000 0.843 189 L CB 2.205 44.342 42.059 0.130 0.000 1.436 189 L HN 0.508 nan 8.230 nan 0.000 0.410 190 H N 0.932 120.023 119.070 0.035 0.000 2.482 190 H HA 0.445 5.001 4.556 -0.000 0.000 0.344 190 H C 0.850 176.233 175.328 0.093 0.000 1.151 190 H CA 0.390 56.457 56.048 0.031 0.000 1.300 190 H CB 2.431 32.212 29.762 0.032 0.000 1.494 190 H HN 0.968 nan 8.280 nan 0.000 0.542 191 A N 3.313 125.950 122.820 -0.305 0.000 1.971 191 A HA -0.325 3.995 4.320 -0.000 0.000 0.222 191 A C 2.069 179.881 177.584 0.379 0.000 1.182 191 A CA 2.347 54.376 52.037 -0.013 0.000 0.649 191 A CB -1.156 17.766 19.000 -0.130 0.000 0.818 191 A HN 0.956 nan 8.150 nan 0.000 0.458 192 H N 0.127 119.525 119.070 0.547 0.000 2.422 192 H HA -0.100 4.456 4.556 -0.000 0.000 0.298 192 H C 0.791 176.303 175.328 0.307 0.000 1.098 192 H CA 1.880 58.216 56.048 0.480 0.000 1.315 192 H CB 0.000 30.042 29.762 0.466 0.000 1.382 192 H HN 0.500 nan 8.280 nan 0.000 0.523 193 D N -0.468 120.089 120.400 0.261 0.000 2.349 193 D HA -0.048 4.592 4.640 -0.000 0.000 0.214 193 D C -0.202 176.220 176.300 0.203 0.000 1.063 193 D CA -0.117 53.967 54.000 0.139 0.000 0.847 193 D CB -0.285 40.622 40.800 0.177 0.000 0.933 193 D HN 0.260 nan 8.370 nan 0.000 0.513 194 F N 2.497 122.518 119.950 0.119 0.000 2.504 194 F HA 0.098 4.625 4.527 -0.000 0.000 0.369 194 F C 1.136 177.041 175.800 0.174 0.000 1.082 194 F CA 0.042 58.121 58.000 0.131 0.000 1.216 194 F CB 0.645 39.667 39.000 0.035 0.000 1.108 194 F HN -0.329 nan 8.300 nan 0.000 0.554 195 R N 2.382 122.599 120.500 -0.473 0.000 2.450 195 R HA 0.146 4.486 4.340 -0.000 0.000 0.149 195 R C -0.578 175.411 176.300 -0.519 0.000 1.895 195 R CA 0.028 55.951 56.100 -0.294 0.000 1.488 195 R CB -0.578 29.681 30.300 -0.067 0.000 1.316 195 R HN 0.515 nan 8.270 nan 0.000 0.474 196 D N 1.082 121.213 120.400 -0.447 0.000 2.373 196 D HA 0.317 4.957 4.640 -0.000 0.000 0.227 196 D C 0.615 176.734 176.300 -0.301 0.000 1.091 196 D CA -0.067 53.702 54.000 -0.387 0.000 0.840 196 D CB 1.935 42.612 40.800 -0.205 0.000 1.060 196 D HN 0.251 nan 8.370 nan 0.000 0.502 197 A N 4.521 127.260 122.820 -0.136 0.000 1.986 197 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 197 A C 2.291 180.008 177.584 0.222 0.000 1.171 197 A CA 1.028 53.214 52.037 0.248 0.000 0.640 197 A CB -0.457 18.753 19.000 0.350 0.000 0.811 197 A HN 0.762 nan 8.150 nan 0.000 0.451 198 L N -0.291 121.002 121.223 0.117 0.000 2.137 198 L HA -0.279 4.061 4.340 -0.000 0.000 0.213 198 L C 2.590 179.435 176.870 -0.041 0.000 1.085 198 L CA 1.904 56.791 54.840 0.079 0.000 0.760 198 L CB -0.639 41.466 42.059 0.077 0.000 0.893 198 L HN 0.769 nan 8.230 nan 0.000 0.434 199 E N 0.287 120.352 120.200 -0.225 0.000 2.333 199 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 199 E C 1.111 177.357 176.600 -0.591 0.000 1.007 199 E CA 1.149 57.267 56.400 -0.470 0.000 0.845 199 E CB -0.073 29.224 29.700 -0.671 0.000 0.766 199 E HN 0.513 nan 8.360 nan 0.000 0.507 200 F N 1.139 121.139 119.950 0.083 0.000 2.668 200 F HA 0.318 4.845 4.527 -0.000 0.000 0.301 200 F C 0.532 176.372 175.800 0.068 0.000 1.106 200 F CA -0.620 57.428 58.000 0.080 0.000 1.289 200 F CB 0.254 39.316 39.000 0.103 0.000 1.006 200 F HN -0.193 nan 8.300 nan 0.000 0.535 201 K N 1.784 122.276 120.400 0.153 0.000 2.447 201 K HA -0.040 4.280 4.320 -0.000 0.000 0.281 201 K C 0.073 176.726 176.600 0.088 0.000 1.031 201 K CA 0.605 56.959 56.287 0.112 0.000 1.019 201 K CB 0.122 32.666 32.500 0.074 0.000 0.918 201 K HN 0.247 nan 8.250 nan 0.000 0.476 202 D N 1.859 122.307 120.400 0.080 0.000 2.981 202 D HA -0.160 4.480 4.640 -0.000 0.000 0.223 202 D C -0.842 175.502 176.300 0.073 0.000 1.151 202 D CA 1.172 55.209 54.000 0.062 0.000 0.827 202 D CB -0.667 40.158 40.800 0.042 0.000 1.101 202 D HN 0.572 nan 8.370 nan 0.000 0.426 203 K N -0.481 119.980 120.400 0.101 0.000 2.350 203 K HA 0.552 4.872 4.320 -0.000 0.000 0.241 203 K C -0.230 176.416 176.600 0.077 0.000 0.994 203 K CA -0.579 55.774 56.287 0.110 0.000 0.839 203 K CB 1.693 34.305 32.500 0.187 0.000 1.244 203 K HN -0.193 nan 8.250 nan 0.000 0.443 204 T N 1.107 115.696 114.554 0.058 0.000 2.767 204 T HA 0.337 4.687 4.350 -0.000 0.000 0.288 204 T C -0.614 174.074 174.700 -0.021 0.000 0.963 204 T CA -0.639 61.467 62.100 0.011 0.000 1.019 204 T CB 0.950 69.831 68.868 0.021 0.000 0.923 204 T HN 0.120 nan 8.240 nan 0.000 0.468 205 V N 4.610 124.453 119.914 -0.119 0.000 2.407 205 V HA 0.358 4.478 4.120 -0.000 0.000 0.291 205 V C -0.330 175.609 176.094 -0.259 0.000 1.018 205 V CA -0.936 61.228 62.300 -0.227 0.000 0.842 205 V CB 1.528 33.133 31.823 -0.363 0.000 0.996 205 V HN 0.701 nan 8.190 nan 0.000 0.426 206 L N 6.976 128.071 121.223 -0.213 0.000 2.349 206 L HA 0.544 4.884 4.340 -0.000 0.000 0.275 206 L C -0.613 176.089 176.870 -0.281 0.000 1.115 206 L CA 0.375 55.094 54.840 -0.202 0.000 0.820 206 L CB 0.801 42.776 42.059 -0.140 0.000 1.135 206 L HN 0.551 nan 8.230 nan 0.000 0.445 207 L N 6.267 127.326 121.223 -0.274 0.000 2.345 207 L HA 0.454 4.794 4.340 -0.000 0.000 0.274 207 L C -0.731 176.034 176.870 -0.176 0.000 0.999 207 L CA -0.799 53.874 54.840 -0.280 0.000 0.849 207 L CB 1.684 43.532 42.059 -0.351 0.000 1.220 207 L HN 0.280 nan 8.230 nan 0.000 0.422 208 V N 2.693 122.512 119.914 -0.158 0.000 2.488 208 V HA 0.846 4.966 4.120 -0.000 0.000 0.277 208 V C 0.782 176.857 176.094 -0.032 0.000 1.046 208 V CA 0.039 62.283 62.300 -0.093 0.000 0.986 208 V CB 0.546 32.306 31.823 -0.106 0.000 0.989 208 V HN 0.990 nan 8.190 nan 0.000 0.475 209 G N 3.848 112.667 108.800 0.031 0.000 2.406 209 G HA2 0.194 4.154 3.960 -0.000 0.000 0.680 209 G HA3 0.194 4.154 3.960 -0.000 0.000 0.680 209 G C -0.276 174.682 174.900 0.096 0.000 1.338 209 G CA -0.230 44.915 45.100 0.075 0.000 0.941 209 G HN 1.477 nan 8.290 nan 0.000 0.633 210 S N -1.133 114.636 115.700 0.114 0.000 2.835 210 S HA 0.731 5.201 4.470 -0.000 0.000 0.248 210 S C 0.283 174.925 174.600 0.071 0.000 1.070 210 S CA 0.874 59.142 58.200 0.114 0.000 1.090 210 S CB 0.652 63.933 63.200 0.136 0.000 0.978 210 S HN 1.716 nan 8.310 nan 0.000 0.510 211 S N -0.646 115.091 115.700 0.061 0.000 2.971 211 S HA 0.615 5.085 4.470 -0.000 0.000 0.320 211 S C 0.437 175.056 174.600 0.032 0.000 1.111 211 S CA -0.550 57.639 58.200 -0.018 0.000 0.870 211 S CB 0.029 63.236 63.200 0.013 0.000 1.331 211 S HN 0.255 nan 8.310 nan 0.000 0.635 212 Y N 1.368 121.728 120.300 0.101 0.000 2.102 212 Y HA -0.156 4.394 4.550 -0.000 0.000 0.280 212 Y C 3.005 178.986 175.900 0.134 0.000 1.178 212 Y CA 2.062 60.231 58.100 0.115 0.000 1.146 212 Y CB -0.930 37.573 38.460 0.072 0.000 0.968 212 Y HN 0.413 nan 8.280 nan 0.000 0.504 213 S N -0.389 115.473 115.700 0.269 0.000 2.368 213 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 213 S C 2.330 176.982 174.600 0.087 0.000 1.030 213 S CA 0.954 59.265 58.200 0.185 0.000 0.999 213 S CB -0.718 62.564 63.200 0.136 0.000 0.844 213 S HN 0.536 nan 8.310 nan 0.000 0.459 214 A N 1.689 124.551 122.820 0.069 0.000 1.841 214 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 214 A C 1.910 179.557 177.584 0.104 0.000 1.199 214 A CA 1.729 53.778 52.037 0.020 0.000 0.621 214 A CB -0.912 18.115 19.000 0.045 0.000 0.835 214 A HN 0.554 nan 8.150 nan 0.000 0.445 215 E N -0.750 119.585 120.200 0.225 0.000 2.082 215 E HA -0.324 4.026 4.350 -0.000 0.000 0.215 215 E C 1.812 178.641 176.600 0.381 0.000 1.048 215 E CA 1.911 58.534 56.400 0.371 0.000 0.869 215 E CB -0.327 29.573 29.700 0.334 0.000 0.773 215 E HN 0.712 nan 8.360 nan 0.000 0.466 216 D N -0.327 120.266 120.400 0.322 0.000 2.194 216 D HA -0.029 4.611 4.640 -0.000 0.000 0.204 216 D C 1.856 178.296 176.300 0.233 0.000 0.964 216 D CA 0.556 54.773 54.000 0.360 0.000 0.846 216 D CB 0.118 41.189 40.800 0.451 0.000 0.962 216 D HN 0.098 nan 8.370 nan 0.000 0.490 217 I N -0.179 120.384 120.570 -0.012 0.000 2.353 217 I HA -0.026 4.144 4.170 -0.000 0.000 0.248 217 I C 2.395 178.310 176.117 -0.336 0.000 1.119 217 I CA 0.826 61.870 61.300 -0.427 0.000 1.417 217 I CB -0.392 37.117 38.000 -0.818 0.000 1.078 217 I HN 0.082 nan 8.210 nan 0.000 0.421 218 G N 0.534 109.187 108.800 -0.245 0.000 2.511 218 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 218 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 218 G C 1.721 176.632 174.900 0.017 0.000 1.218 218 G CA 1.085 45.896 45.100 -0.482 0.000 0.788 218 G HN 0.356 nan 8.290 nan 0.000 0.560 219 S N 0.329 116.343 115.700 0.524 0.000 2.381 219 S HA -0.257 4.213 4.470 -0.000 0.000 0.230 219 S C 2.350 177.359 174.600 0.682 0.000 1.052 219 S CA 1.947 60.596 58.200 0.749 0.000 1.068 219 S CB -0.338 63.252 63.200 0.651 0.000 0.918 219 S HN 0.423 nan 8.310 nan 0.000 0.448 220 Q N 0.069 120.169 119.800 0.499 0.000 2.079 220 Q HA -0.004 4.336 4.340 -0.000 0.000 0.200 220 Q C 2.381 178.651 176.000 0.450 0.000 0.974 220 Q CA 1.273 57.388 55.803 0.520 0.000 0.840 220 Q CB -0.609 28.414 28.738 0.476 0.000 0.898 220 Q HN 0.588 nan 8.270 nan 0.000 0.430 221 C N -0.526 118.944 119.300 0.283 0.000 2.432 221 C HA -0.156 4.304 4.460 -0.000 0.000 0.277 221 C C 2.347 177.486 174.990 0.249 0.000 1.249 221 C CA 0.870 60.032 59.018 0.239 0.000 1.725 221 C CB -1.168 26.577 27.740 0.009 0.000 2.028 221 C HN 0.646 nan 8.230 nan 0.000 0.477 222 Y N 2.361 122.739 120.300 0.130 0.000 2.014 222 Y HA -0.295 4.255 4.550 -0.000 0.000 0.270 222 Y C 2.568 178.553 175.900 0.142 0.000 1.145 222 Y CA 2.425 60.624 58.100 0.166 0.000 1.106 222 Y CB -0.847 37.797 38.460 0.307 0.000 0.968 222 Y HN 0.262 nan 8.280 nan 0.000 0.484 223 K N -1.094 119.293 120.400 -0.022 0.000 2.189 223 K HA -0.270 4.050 4.320 -0.000 0.000 0.207 223 K C 0.920 177.245 176.600 -0.458 0.000 1.046 223 K CA 2.147 58.213 56.287 -0.369 0.000 0.928 223 K CB -0.532 31.768 32.500 -0.333 0.000 0.720 223 K HN 0.532 nan 8.250 nan 0.000 0.458 224 Y N -0.611 119.588 120.300 -0.167 0.000 2.607 224 Y HA 0.281 4.831 4.550 -0.000 0.000 0.266 224 Y C 0.733 176.586 175.900 -0.079 0.000 1.178 224 Y CA 0.095 58.108 58.100 -0.145 0.000 1.226 224 Y CB 1.220 39.615 38.460 -0.109 0.000 1.144 224 Y HN 0.260 nan 8.280 nan 0.000 0.528 225 G N 0.282 109.073 108.800 -0.016 0.000 2.288 225 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.205 225 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.205 225 G C 0.013 174.947 174.900 0.057 0.000 1.071 225 G CA -0.277 44.813 45.100 -0.017 0.000 0.788 225 G HN 0.577 nan 8.290 nan 0.000 0.491 226 A N -0.043 122.833 122.820 0.094 0.000 2.388 226 A HA 0.723 5.043 4.320 -0.000 0.000 0.257 226 A C 1.410 179.048 177.584 0.089 0.000 1.095 226 A CA 0.880 52.983 52.037 0.109 0.000 0.791 226 A CB 0.644 19.706 19.000 0.103 0.000 1.029 226 A HN 0.643 nan 8.150 nan 0.000 0.489 227 K N 0.688 121.133 120.400 0.074 0.000 2.032 227 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 227 K C 0.516 177.156 176.600 0.066 0.000 1.048 227 K CA 1.875 58.200 56.287 0.065 0.000 0.927 227 K CB -0.058 32.473 32.500 0.052 0.000 0.712 227 K HN 0.661 nan 8.250 nan 0.000 0.441 228 K N -0.298 120.124 120.400 0.035 0.000 2.578 228 K HA 0.327 4.647 4.320 -0.000 0.000 0.269 228 K C -1.926 174.617 176.600 -0.096 0.000 0.941 228 K CA -0.641 55.650 56.287 0.006 0.000 0.847 228 K CB 1.296 33.801 32.500 0.008 0.000 1.397 228 K HN 0.009 nan 8.250 nan 0.000 0.422 229 L N 4.852 125.969 121.223 -0.177 0.000 2.385 229 L HA 0.608 4.948 4.340 -0.000 0.000 0.273 229 L C -0.866 175.743 176.870 -0.434 0.000 0.990 229 L CA -0.936 53.626 54.840 -0.464 0.000 0.821 229 L CB 1.921 43.410 42.059 -0.950 0.000 1.279 229 L HN 0.512 nan 8.230 nan 0.000 0.412 230 I N 1.487 121.812 120.570 -0.408 0.000 2.439 230 I HA 0.336 4.506 4.170 -0.000 0.000 0.285 230 I C -0.309 175.649 176.117 -0.264 0.000 1.021 230 I CA -0.239 60.901 61.300 -0.267 0.000 1.091 230 I CB 1.995 39.895 38.000 -0.166 0.000 1.242 230 I HN 0.492 nan 8.210 nan 0.000 0.439 231 S N 4.646 120.246 115.700 -0.167 0.000 2.585 231 S HA 0.620 5.090 4.470 -0.000 0.000 0.277 231 S C -0.238 174.366 174.600 0.007 0.000 1.241 231 S CA -0.717 57.444 58.200 -0.066 0.000 1.041 231 S CB 1.398 64.628 63.200 0.050 0.000 0.987 231 S HN 0.806 nan 8.310 nan 0.000 0.512 232 C N 1.584 120.911 119.300 0.044 0.000 2.712 232 C HA 0.929 5.389 4.460 -0.000 0.000 0.308 232 C C -1.155 173.900 174.990 0.108 0.000 1.201 232 C CA -1.314 57.743 59.018 0.064 0.000 1.554 232 C CB -0.287 27.514 27.740 0.102 0.000 2.117 232 C HN 0.913 nan 8.230 nan 0.000 0.480 233 Y N 0.186 120.519 120.300 0.055 0.000 2.446 233 Y HA 0.707 5.257 4.550 -0.000 0.000 0.345 233 Y C 1.082 177.029 175.900 0.078 0.000 0.984 233 Y CA -1.286 56.850 58.100 0.060 0.000 1.058 233 Y CB 0.761 39.250 38.460 0.048 0.000 1.220 233 Y HN 0.842 nan 8.280 nan 0.000 0.455 234 R N 0.578 121.195 120.500 0.194 0.000 2.056 234 R HA -0.074 4.266 4.340 -0.000 0.000 0.227 234 R C 1.308 177.718 176.300 0.183 0.000 1.149 234 R CA 2.568 58.753 56.100 0.142 0.000 0.937 234 R CB -0.415 29.979 30.300 0.157 0.000 0.835 234 R HN 1.047 nan 8.270 nan 0.000 0.430 235 T N -2.383 112.322 114.554 0.252 0.000 3.053 235 T HA 0.408 4.758 4.350 -0.000 0.000 0.236 235 T C 0.614 175.495 174.700 0.301 0.000 0.996 235 T CA 0.204 62.438 62.100 0.223 0.000 1.185 235 T CB 0.171 69.117 68.868 0.129 0.000 0.892 235 T HN 0.250 nan 8.240 nan 0.000 0.432 236 A N 2.256 125.199 122.820 0.204 0.000 2.454 236 A HA 0.804 5.124 4.320 -0.000 0.000 0.302 236 A C -3.063 174.211 177.584 -0.516 0.000 1.079 236 A CA -2.142 49.839 52.037 -0.095 0.000 0.731 236 A CB 1.240 20.187 19.000 -0.088 0.000 1.299 236 A HN 0.249 nan 8.150 nan 0.000 0.413 237 P HA 0.301 nan 4.420 nan 0.000 0.277 237 P C 0.877 177.943 177.300 -0.389 0.000 1.240 237 P CA -0.418 62.069 63.100 -1.023 0.000 0.798 237 P CB 0.637 31.785 31.700 -0.920 0.000 0.979 238 M N 1.260 120.766 119.600 -0.157 0.000 2.073 238 M HA -0.159 4.321 4.480 -0.000 0.000 0.258 238 M C 1.531 177.618 176.300 -0.356 0.000 1.070 238 M CA 2.907 58.163 55.300 -0.073 0.000 1.103 238 M CB -0.960 31.815 32.600 0.292 0.000 1.321 238 M HN 0.801 nan 8.290 nan 0.000 0.405 239 G N -2.307 106.309 108.800 -0.306 0.000 2.218 239 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 239 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 239 G C -0.176 174.370 174.900 -0.590 0.000 0.994 239 G CA -0.276 44.543 45.100 -0.468 0.000 0.637 239 G HN 0.369 nan 8.290 nan 0.000 0.505 240 Y N 1.676 121.672 120.300 -0.506 0.000 2.299 240 Y HA 0.518 5.068 4.550 -0.000 0.000 0.335 240 Y C 1.154 176.396 175.900 -1.097 0.000 1.287 240 Y CA -0.456 57.106 58.100 -0.896 0.000 1.424 240 Y CB 0.550 38.227 38.460 -1.306 0.000 1.326 240 Y HN -0.080 nan 8.280 nan 0.000 0.567 241 K N 2.418 122.422 120.400 -0.660 0.000 2.250 241 K HA 0.090 4.410 4.320 -0.000 0.000 0.285 241 K C -1.364 174.842 176.600 -0.656 0.000 1.097 241 K CA -0.075 55.901 56.287 -0.518 0.000 0.913 241 K CB -0.189 32.142 32.500 -0.281 0.000 1.179 241 K HN 0.600 nan 8.250 nan 0.000 0.462 242 W N 4.058 125.145 121.300 -0.355 0.000 2.261 242 W HA 0.171 4.831 4.660 -0.000 0.000 0.323 242 W C -1.257 175.075 176.519 -0.311 0.000 1.243 242 W CA -1.685 55.322 57.345 -0.563 0.000 1.210 242 W CB -0.215 28.635 29.460 -1.017 0.000 1.149 242 W HN 0.430 nan 8.180 nan 0.000 0.562 243 P HA -0.218 nan 4.420 nan 0.000 0.271 243 P C 0.945 178.292 177.300 0.079 0.000 1.228 243 P CA 0.306 63.380 63.100 -0.044 0.000 0.797 243 P CB 0.652 32.184 31.700 -0.280 0.000 0.914 244 E N 2.008 122.264 120.200 0.092 0.000 2.114 244 E HA -0.266 4.084 4.350 -0.000 0.000 0.199 244 E C 0.555 177.238 176.600 0.138 0.000 1.008 244 E CA 1.822 58.285 56.400 0.106 0.000 0.810 244 E CB -0.553 29.205 29.700 0.097 0.000 0.739 244 E HN 0.543 nan 8.360 nan 0.000 0.456 245 N N -0.195 118.615 118.700 0.184 0.000 2.575 245 N HA -0.003 4.737 4.740 -0.000 0.000 0.275 245 N C -1.039 174.611 175.510 0.233 0.000 1.202 245 N CA -0.274 52.885 53.050 0.182 0.000 0.945 245 N CB -0.552 38.042 38.487 0.178 0.000 1.247 245 N HN 0.152 nan 8.380 nan 0.000 0.510 246 W N 2.022 123.325 121.300 0.005 0.000 3.216 246 W HA 0.377 5.037 4.660 -0.000 0.000 0.335 246 W C -1.826 174.671 176.519 -0.036 0.000 1.077 246 W CA -0.994 56.321 57.345 -0.050 0.000 1.252 246 W CB 1.062 30.479 29.460 -0.072 0.000 1.312 246 W HN -0.021 nan 8.180 nan 0.000 0.446 247 D N 3.494 124.093 120.400 0.333 0.000 2.269 247 D HA 0.305 4.945 4.640 -0.000 0.000 0.244 247 D C -0.746 175.657 176.300 0.173 0.000 0.992 247 D CA -0.535 53.576 54.000 0.186 0.000 0.894 247 D CB 2.299 43.116 40.800 0.028 0.000 1.248 247 D HN 0.262 nan 8.370 nan 0.000 0.468 248 E N 0.841 121.123 120.200 0.137 0.000 2.151 248 E HA 0.367 4.717 4.350 -0.000 0.000 0.275 248 E C -0.340 176.321 176.600 0.101 0.000 0.936 248 E CA -0.584 55.899 56.400 0.138 0.000 0.777 248 E CB 1.811 31.632 29.700 0.202 0.000 1.108 248 E HN 0.301 nan 8.360 nan 0.000 0.401 249 R N 2.553 123.062 120.500 0.015 0.000 2.888 249 R HA 0.577 4.917 4.340 -0.000 0.000 0.266 249 R C -2.679 173.527 176.300 -0.158 0.000 1.020 249 R CA -2.262 53.785 56.100 -0.088 0.000 0.963 249 R CB 0.487 30.518 30.300 -0.449 0.000 1.197 249 R HN 0.202 nan 8.270 nan 0.000 0.481 250 P HA -0.001 nan 4.420 nan 0.000 0.274 250 P C -0.720 176.386 177.300 -0.323 0.000 1.260 250 P CA -0.575 62.046 63.100 -0.800 0.000 0.793 250 P CB 0.393 31.839 31.700 -0.424 0.000 1.048 251 N N 0.113 118.625 118.700 -0.313 0.000 2.353 251 N HA -0.025 4.715 4.740 -0.000 0.000 0.248 251 N C -0.359 175.160 175.510 0.015 0.000 1.240 251 N CA 0.022 53.016 53.050 -0.094 0.000 0.862 251 N CB -0.314 38.151 38.487 -0.037 0.000 1.086 251 N HN 0.259 nan 8.380 nan 0.000 0.453 252 L N 3.583 124.737 121.223 -0.116 0.000 2.514 252 L HA -0.001 4.339 4.340 -0.000 0.000 0.280 252 L C 1.109 177.822 176.870 -0.261 0.000 1.223 252 L CA 0.506 55.073 54.840 -0.457 0.000 0.864 252 L CB 0.584 42.160 42.059 -0.805 0.000 1.118 252 L HN 0.512 nan 8.230 nan 0.000 0.494 253 V N 1.613 121.386 119.914 -0.235 0.000 3.250 253 V HA 0.462 4.582 4.120 -0.000 0.000 0.240 253 V C 0.406 176.470 176.094 -0.049 0.000 1.275 253 V CA 0.423 62.698 62.300 -0.042 0.000 1.206 253 V CB -0.342 31.470 31.823 -0.018 0.000 0.976 253 V HN 0.989 nan 8.190 nan 0.000 0.467 254 R N -0.883 119.542 120.500 -0.125 0.000 2.747 254 R HA 0.823 5.163 4.340 -0.000 0.000 0.272 254 R C -2.355 173.900 176.300 -0.076 0.000 1.032 254 R CA -0.485 55.544 56.100 -0.118 0.000 0.896 254 R CB 2.199 32.405 30.300 -0.156 0.000 1.253 254 R HN -0.014 nan 8.270 nan 0.000 0.461 255 V N 0.152 120.047 119.914 -0.030 0.000 3.114 255 V HA 0.451 4.571 4.120 -0.000 0.000 0.308 255 V C -1.113 175.067 176.094 0.144 0.000 1.168 255 V CA -0.590 61.778 62.300 0.112 0.000 1.015 255 V CB 2.238 34.143 31.823 0.137 0.000 1.050 255 V HN 0.859 nan 8.190 nan 0.000 0.433 256 D N 0.448 121.020 120.400 0.287 0.000 2.689 256 D HA 0.314 4.954 4.640 -0.000 0.000 0.255 256 D C 0.808 177.262 176.300 0.256 0.000 1.113 256 D CA -0.228 53.909 54.000 0.229 0.000 1.115 256 D CB 2.714 43.721 40.800 0.346 0.000 1.334 256 D HN 0.497 nan 8.370 nan 0.000 0.621 257 T N -0.117 114.520 114.554 0.139 0.000 2.897 257 T HA -0.150 4.200 4.350 -0.000 0.000 0.271 257 T C 0.899 175.569 174.700 -0.050 0.000 1.084 257 T CA 1.517 63.644 62.100 0.044 0.000 1.123 257 T CB -0.026 68.848 68.868 0.009 0.000 0.865 257 T HN 0.527 nan 8.240 nan 0.000 0.496 258 E N -1.239 119.009 120.200 0.080 0.000 2.614 258 E HA 0.143 4.493 4.350 -0.000 0.000 0.192 258 E C -0.506 176.223 176.600 0.215 0.000 0.930 258 E CA -0.411 56.012 56.400 0.039 0.000 1.346 258 E CB 0.406 30.089 29.700 -0.028 0.000 1.252 258 E HN 0.202 nan 8.360 nan 0.000 0.647 259 N N 1.225 120.100 118.700 0.292 0.000 2.265 259 N HA 0.615 5.355 4.740 -0.000 0.000 0.300 259 N C -1.204 174.443 175.510 0.228 0.000 1.148 259 N CA -0.442 52.731 53.050 0.206 0.000 0.772 259 N CB 2.168 40.707 38.487 0.087 0.000 1.434 259 N HN 0.157 nan 8.380 nan 0.000 0.481 260 A N 0.896 123.711 122.820 -0.009 0.000 2.340 260 A HA 0.747 5.067 4.320 -0.000 0.000 0.331 260 A C -1.665 175.661 177.584 -0.431 0.000 1.140 260 A CA -0.435 51.505 52.037 -0.161 0.000 0.801 260 A CB 0.661 19.474 19.000 -0.313 0.000 1.234 260 A HN 0.591 nan 8.150 nan 0.000 0.469 261 Y N 0.167 120.120 120.300 -0.578 0.000 2.391 261 Y HA 0.637 5.187 4.550 -0.000 0.000 0.341 261 Y C -0.631 174.910 175.900 -0.598 0.000 0.965 261 Y CA -0.748 57.132 58.100 -0.366 0.000 1.067 261 Y CB 1.675 40.043 38.460 -0.154 0.000 1.199 261 Y HN 0.607 nan 8.280 nan 0.000 0.450 262 F N -0.392 119.578 119.950 0.033 0.000 2.594 262 F HA 0.640 5.167 4.527 -0.000 0.000 0.335 262 F C 1.183 176.975 175.800 -0.013 0.000 1.058 262 F CA -1.172 56.811 58.000 -0.029 0.000 0.981 262 F CB 1.368 40.320 39.000 -0.080 0.000 1.289 262 F HN 0.541 nan 8.300 nan 0.000 0.490 263 A N -0.087 122.821 122.820 0.147 0.000 2.125 263 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 263 A C 1.708 179.334 177.584 0.070 0.000 1.156 263 A CA 1.493 53.573 52.037 0.072 0.000 0.671 263 A CB -0.791 18.222 19.000 0.022 0.000 0.794 263 A HN 0.834 nan 8.150 nan 0.000 0.459 264 D N -0.573 119.878 120.400 0.085 0.000 2.192 264 D HA -0.128 4.512 4.640 -0.000 0.000 0.189 264 D C 1.738 178.080 176.300 0.070 0.000 1.007 264 D CA 2.597 56.633 54.000 0.060 0.000 0.859 264 D CB -0.309 40.517 40.800 0.043 0.000 0.936 264 D HN 0.709 nan 8.370 nan 0.000 0.447 265 G N -1.368 107.497 108.800 0.108 0.000 2.195 265 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.224 265 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.224 265 G C 0.491 175.456 174.900 0.109 0.000 0.990 265 G CA 0.785 45.946 45.100 0.102 0.000 0.639 265 G HN 0.666 nan 8.290 nan 0.000 0.514 266 S N -0.565 115.204 115.700 0.115 0.000 2.641 266 S HA 0.797 5.267 4.470 -0.000 0.000 0.261 266 S C 0.176 174.834 174.600 0.095 0.000 1.257 266 S CA 0.528 58.774 58.200 0.077 0.000 0.983 266 S CB 2.000 65.200 63.200 -0.001 0.000 0.990 266 S HN 1.065 nan 8.310 nan 0.000 0.572 267 S N -0.013 115.687 115.700 0.001 0.000 2.537 267 S HA 0.587 5.057 4.470 -0.000 0.000 0.270 267 S C -1.729 172.833 174.600 -0.062 0.000 1.142 267 S CA -0.692 57.411 58.200 -0.161 0.000 0.870 267 S CB 1.491 64.502 63.200 -0.315 0.000 1.112 267 S HN 0.725 nan 8.310 nan 0.000 0.466 268 E N 1.370 121.540 120.200 -0.050 0.000 2.372 268 E HA 0.224 4.574 4.350 -0.000 0.000 0.279 268 E C -1.369 175.238 176.600 0.012 0.000 0.946 268 E CA -0.743 55.660 56.400 0.005 0.000 0.769 268 E CB 2.290 32.027 29.700 0.061 0.000 1.230 268 E HN 0.489 nan 8.360 nan 0.000 0.442 269 K N 1.244 121.658 120.400 0.023 0.000 2.350 269 K HA 0.361 4.681 4.320 -0.000 0.000 0.279 269 K C -0.924 175.724 176.600 0.080 0.000 1.027 269 K CA -0.157 56.163 56.287 0.054 0.000 0.969 269 K CB 0.670 33.192 32.500 0.037 0.000 0.954 269 K HN 0.159 nan 8.250 nan 0.000 0.474 270 V N 4.192 124.190 119.914 0.141 0.000 2.760 270 V HA 0.117 4.237 4.120 -0.000 0.000 0.309 270 V C -0.218 176.026 176.094 0.250 0.000 1.077 270 V CA -0.706 61.697 62.300 0.172 0.000 0.910 270 V CB 1.899 33.824 31.823 0.170 0.000 1.008 270 V HN 0.936 nan 8.190 nan 0.000 0.424 271 D N 2.621 123.132 120.400 0.185 0.000 2.301 271 D HA 0.342 4.982 4.640 -0.000 0.000 0.206 271 D C 0.476 176.949 176.300 0.288 0.000 0.979 271 D CA 1.108 55.219 54.000 0.185 0.000 0.874 271 D CB 1.279 42.163 40.800 0.140 0.000 0.968 271 D HN 0.672 nan 8.370 nan 0.000 0.510 272 A N 0.380 123.354 122.820 0.257 0.000 2.582 272 A HA 0.560 4.880 4.320 -0.000 0.000 0.297 272 A C -1.444 176.089 177.584 -0.085 0.000 1.059 272 A CA -0.619 51.520 52.037 0.170 0.000 0.705 272 A CB 0.921 20.034 19.000 0.189 0.000 1.279 272 A HN 0.001 nan 8.150 nan 0.000 0.404 273 I N 2.190 122.640 120.570 -0.200 0.000 2.433 273 I HA 0.486 4.656 4.170 -0.000 0.000 0.292 273 I C -0.725 175.219 176.117 -0.288 0.000 1.001 273 I CA -0.461 60.643 61.300 -0.326 0.000 1.119 273 I CB 1.836 39.534 38.000 -0.503 0.000 1.289 273 I HN 0.497 nan 8.210 nan 0.000 0.438 274 I N 6.838 127.224 120.570 -0.308 0.000 2.382 274 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 274 I C -0.473 175.489 176.117 -0.258 0.000 1.002 274 I CA -0.555 60.572 61.300 -0.288 0.000 1.135 274 I CB 1.436 39.194 38.000 -0.404 0.000 1.288 274 I HN 0.343 nan 8.210 nan 0.000 0.448 275 L N 6.270 127.364 121.223 -0.216 0.000 2.325 275 L HA 0.205 4.545 4.340 -0.000 0.000 0.284 275 L C -0.166 176.443 176.870 -0.435 0.000 1.089 275 L CA -0.185 54.534 54.840 -0.201 0.000 0.836 275 L CB 0.413 42.449 42.059 -0.038 0.000 1.184 275 L HN 0.724 nan 8.230 nan 0.000 0.444 276 C N 1.338 120.471 119.300 -0.279 0.000 2.541 276 C HA 0.170 4.630 4.460 -0.000 0.000 0.405 276 C C 1.656 176.587 174.990 -0.099 0.000 1.345 276 C CA -0.441 58.423 59.018 -0.256 0.000 1.677 276 C CB -1.411 26.239 27.740 -0.150 0.000 2.361 276 C HN 0.857 nan 8.230 nan 0.000 0.583 277 T N -2.066 112.439 114.554 -0.082 0.000 3.105 277 T HA 0.492 4.842 4.350 -0.000 0.000 0.253 277 T C 1.070 175.942 174.700 0.288 0.000 1.047 277 T CA 0.605 62.804 62.100 0.165 0.000 0.944 277 T CB 0.310 69.308 68.868 0.216 0.000 1.016 277 T HN 1.033 nan 8.240 nan 0.000 0.544 278 G N 0.903 109.798 108.800 0.157 0.000 2.615 278 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.218 278 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.218 278 G C -1.125 173.723 174.900 -0.088 0.000 1.339 278 G CA -0.752 44.447 45.100 0.166 0.000 0.884 278 G HN 0.442 nan 8.290 nan 0.000 0.559 279 Y N -0.759 119.757 120.300 0.359 0.000 2.638 279 Y HA 0.708 5.258 4.550 -0.000 0.000 0.339 279 Y C 0.757 176.762 175.900 0.175 0.000 1.084 279 Y CA -0.543 57.701 58.100 0.240 0.000 1.068 279 Y CB 1.791 40.405 38.460 0.257 0.000 1.294 279 Y HN 0.824 nan 8.280 nan 0.000 0.480 280 I N -1.608 119.114 120.570 0.254 0.000 2.603 280 I HA 0.574 4.744 4.170 -0.000 0.000 0.300 280 I C -1.077 175.090 176.117 0.084 0.000 1.017 280 I CA -1.081 60.316 61.300 0.162 0.000 1.098 280 I CB 1.704 39.761 38.000 0.094 0.000 1.279 280 I HN 0.519 nan 8.210 nan 0.000 0.437 281 H N 3.624 122.674 119.070 -0.034 0.000 3.017 281 H HA 0.285 4.841 4.556 -0.000 0.000 0.276 281 H C -0.989 174.182 175.328 -0.260 0.000 1.062 281 H CA 0.687 56.625 56.048 -0.183 0.000 1.486 281 H CB -0.245 29.473 29.762 -0.074 0.000 1.507 281 H HN 0.529 nan 8.280 nan 0.000 0.508 282 H N 3.661 122.359 119.070 -0.620 0.000 2.823 282 H HA 0.276 4.832 4.556 -0.000 0.000 0.332 282 H C -1.593 173.289 175.328 -0.743 0.000 0.980 282 H CA -1.231 54.539 56.048 -0.463 0.000 1.286 282 H CB 0.067 29.693 29.762 -0.226 0.000 1.541 282 H HN 0.438 nan 8.280 nan 0.000 0.521 283 F N 7.183 126.847 119.950 -0.476 0.000 2.564 283 F HA 0.297 4.824 4.527 -0.000 0.000 0.361 283 F C -1.783 173.475 175.800 -0.904 0.000 1.161 283 F CA -1.979 55.535 58.000 -0.809 0.000 1.198 283 F CB 1.647 40.214 39.000 -0.723 0.000 1.424 283 F HN 0.477 nan 8.300 nan 0.000 0.517 284 P HA -0.095 nan 4.420 nan 0.000 0.242 284 P C 0.761 177.988 177.300 -0.121 0.000 1.197 284 P CA 0.812 63.689 63.100 -0.372 0.000 0.765 284 P CB -0.344 31.208 31.700 -0.245 0.000 0.936 285 F N -2.758 117.211 119.950 0.031 0.000 2.664 285 F HA 0.437 4.964 4.527 -0.000 0.000 0.303 285 F C 0.181 176.083 175.800 0.170 0.000 1.092 285 F CA -0.893 57.169 58.000 0.103 0.000 1.305 285 F CB -0.435 38.600 39.000 0.058 0.000 1.054 285 F HN -0.322 nan 8.300 nan 0.000 0.565 286 L N 1.562 122.715 121.223 -0.116 0.000 2.346 286 L HA 0.464 4.803 4.340 -0.000 0.000 0.274 286 L C -0.477 176.385 176.870 -0.013 0.000 1.007 286 L CA -1.089 53.694 54.840 -0.096 0.000 0.818 286 L CB 1.300 43.155 42.059 -0.340 0.000 1.284 286 L HN -0.015 nan 8.230 nan 0.000 0.424 287 N N 0.677 119.395 118.700 0.029 0.000 2.413 287 N HA 0.164 4.904 4.740 -0.000 0.000 0.266 287 N C 0.358 175.863 175.510 -0.008 0.000 1.238 287 N CA -0.537 52.545 53.050 0.054 0.000 0.972 287 N CB 0.615 39.170 38.487 0.114 0.000 1.210 287 N HN 0.446 nan 8.380 nan 0.000 0.547 288 D N -0.060 120.357 120.400 0.028 0.000 2.265 288 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 288 D C 1.064 177.419 176.300 0.092 0.000 0.977 288 D CA 0.941 54.970 54.000 0.048 0.000 0.871 288 D CB -0.137 40.698 40.800 0.059 0.000 0.925 288 D HN 0.589 nan 8.370 nan 0.000 0.485 289 D N -0.001 120.446 120.400 0.079 0.000 2.264 289 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 289 D C 1.741 178.180 176.300 0.232 0.000 0.966 289 D CA 0.635 54.719 54.000 0.141 0.000 0.864 289 D CB -0.261 40.602 40.800 0.107 0.000 0.933 289 D HN 0.303 nan 8.370 nan 0.000 0.499 290 L N -1.243 119.921 121.223 -0.098 0.000 2.878 290 L HA 0.231 4.571 4.340 -0.000 0.000 0.253 290 L C 1.119 177.291 176.870 -1.163 0.000 1.135 290 L CA -0.515 53.871 54.840 -0.757 0.000 0.943 290 L CB 0.623 42.089 42.059 -0.988 0.000 1.307 290 L HN -0.199 nan 8.230 nan 0.000 0.545 291 R N 2.030 122.206 120.500 -0.540 0.000 2.288 291 R HA 0.210 4.550 4.340 -0.000 0.000 0.330 291 R C -0.433 175.633 176.300 -0.390 0.000 1.069 291 R CA -0.495 55.340 56.100 -0.442 0.000 0.941 291 R CB 0.613 30.823 30.300 -0.150 0.000 0.998 291 R HN -0.045 nan 8.270 nan 0.000 0.452 292 L N 5.719 126.576 121.223 -0.610 0.000 2.462 292 L HA 0.163 4.503 4.340 -0.000 0.000 0.272 292 L C -1.105 175.761 176.870 -0.007 0.000 1.166 292 L CA 0.421 55.056 54.840 -0.343 0.000 0.880 292 L CB 1.235 42.811 42.059 -0.805 0.000 1.142 292 L HN 0.354 nan 8.230 nan 0.000 0.473 293 V N 5.360 125.296 119.914 0.036 0.000 2.376 293 V HA 0.650 4.770 4.120 -0.000 0.000 0.287 293 V C 0.018 176.068 176.094 -0.073 0.000 1.015 293 V CA -0.279 62.034 62.300 0.021 0.000 0.834 293 V CB 1.181 33.034 31.823 0.050 0.000 1.001 293 V HN 0.934 nan 8.190 nan 0.000 0.428 294 T N 3.788 118.232 114.554 -0.183 0.000 2.840 294 T HA 0.371 4.721 4.350 -0.000 0.000 0.317 294 T C -1.156 173.372 174.700 -0.286 0.000 1.401 294 T CA -0.728 61.212 62.100 -0.266 0.000 1.028 294 T CB 1.681 70.318 68.868 -0.384 0.000 1.317 294 T HN 0.784 nan 8.240 nan 0.000 0.495 295 N N 2.273 120.869 118.700 -0.174 0.000 2.463 295 N HA 0.215 4.955 4.740 -0.000 0.000 0.270 295 N C -0.341 175.119 175.510 -0.085 0.000 1.205 295 N CA -0.496 52.500 53.050 -0.090 0.000 0.974 295 N CB 0.263 38.722 38.487 -0.046 0.000 1.197 295 N HN 0.590 nan 8.380 nan 0.000 0.504 296 N N -0.042 118.707 118.700 0.083 0.000 2.438 296 N HA 0.055 4.795 4.740 -0.000 0.000 0.267 296 N C -0.642 174.961 175.510 0.154 0.000 1.222 296 N CA -0.043 53.122 53.050 0.191 0.000 0.930 296 N CB 0.034 38.737 38.487 0.360 0.000 1.083 296 N HN 0.707 nan 8.380 nan 0.000 0.476 297 R N 1.905 122.482 120.500 0.129 0.000 2.728 297 R HA 0.244 4.584 4.340 -0.000 0.000 0.274 297 R C -0.163 176.257 176.300 0.199 0.000 1.030 297 R CA -0.868 55.323 56.100 0.153 0.000 0.876 297 R CB 0.161 30.517 30.300 0.093 0.000 1.259 297 R HN 0.256 nan 8.270 nan 0.000 0.468 298 L N -0.382 121.004 121.223 0.271 0.000 2.217 298 L HA 0.133 4.473 4.340 -0.000 0.000 0.211 298 L C 0.478 177.621 176.870 0.455 0.000 1.107 298 L CA 1.015 56.092 54.840 0.394 0.000 0.783 298 L CB 0.011 42.340 42.059 0.451 0.000 0.919 298 L HN 0.458 nan 8.230 nan 0.000 0.442 299 W N 1.910 123.275 121.300 0.109 0.000 2.237 299 W HA 0.303 4.963 4.660 -0.000 0.000 0.289 299 W C -2.774 173.751 176.519 0.010 0.000 0.988 299 W CA -1.910 55.475 57.345 0.066 0.000 1.671 299 W CB 1.121 30.685 29.460 0.173 0.000 1.746 299 W HN -0.178 nan 8.180 nan 0.000 0.380 300 P HA -0.013 nan 4.420 nan 0.000 0.269 300 P C -0.221 176.814 177.300 -0.442 0.000 1.209 300 P CA 0.027 62.930 63.100 -0.330 0.000 0.776 300 P CB 1.000 32.489 31.700 -0.351 0.000 0.876 301 L N 3.232 124.337 121.223 -0.196 0.000 2.399 301 L HA 0.279 4.619 4.340 -0.000 0.000 0.266 301 L C 0.892 177.687 176.870 -0.126 0.000 1.114 301 L CA 0.509 55.286 54.840 -0.105 0.000 0.804 301 L CB -0.490 41.569 42.059 -0.000 0.000 1.146 301 L HN 0.495 nan 8.230 nan 0.000 0.451 302 N N 0.501 119.138 118.700 -0.105 0.000 2.994 302 N HA -0.176 4.564 4.740 -0.000 0.000 0.221 302 N C -1.225 174.222 175.510 -0.104 0.000 0.900 302 N CA 0.859 53.797 53.050 -0.186 0.000 1.008 302 N CB -1.122 37.152 38.487 -0.354 0.000 1.053 302 N HN 0.371 nan 8.380 nan 0.000 0.580 303 L N 1.180 122.356 121.223 -0.079 0.000 2.294 303 L HA 0.414 4.754 4.340 -0.000 0.000 0.283 303 L C -0.163 176.734 176.870 0.045 0.000 1.015 303 L CA -0.911 53.928 54.840 -0.001 0.000 0.831 303 L CB 0.685 42.661 42.059 -0.138 0.000 1.217 303 L HN 0.081 nan 8.230 nan 0.000 0.420 304 Y N 5.430 125.772 120.300 0.070 0.000 2.465 304 Y HA 0.059 4.609 4.550 -0.000 0.000 0.331 304 Y C 0.871 176.865 175.900 0.157 0.000 1.102 304 Y CA -0.398 57.786 58.100 0.141 0.000 1.358 304 Y CB 0.413 38.969 38.460 0.160 0.000 1.213 304 Y HN 0.525 nan 8.280 nan 0.000 0.525 305 K N 4.046 124.193 120.400 -0.423 0.000 3.130 305 K HA -0.235 4.085 4.320 -0.000 0.000 0.282 305 K C 0.931 177.492 176.600 -0.065 0.000 1.145 305 K CA 1.044 57.112 56.287 -0.363 0.000 0.831 305 K CB -2.035 29.990 32.500 -0.793 0.000 1.226 305 K HN 1.433 nan 8.250 nan 0.000 0.478 306 G N -0.846 107.795 108.800 -0.264 0.000 2.168 306 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.263 306 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.263 306 G C 0.590 175.458 174.900 -0.053 0.000 0.977 306 G CA 1.371 46.174 45.100 -0.494 0.000 0.659 306 G HN 0.997 nan 8.290 nan 0.000 0.533 307 V N -3.541 116.459 119.914 0.142 0.000 3.305 307 V HA 0.526 4.646 4.120 -0.000 0.000 0.247 307 V C 0.950 177.307 176.094 0.439 0.000 1.426 307 V CA 0.872 63.367 62.300 0.326 0.000 1.162 307 V CB 0.595 32.653 31.823 0.392 0.000 0.961 307 V HN 0.537 nan 8.190 nan 0.000 0.449 308 V N 2.704 122.877 119.914 0.432 0.000 2.488 308 V HA 0.205 4.325 4.120 -0.000 0.000 0.277 308 V C 0.013 176.288 176.094 0.301 0.000 1.046 308 V CA -0.416 62.073 62.300 0.315 0.000 0.986 308 V CB 0.845 32.896 31.823 0.380 0.000 0.989 308 V HN 0.652 nan 8.190 nan 0.000 0.475 309 W N 4.944 126.270 121.300 0.043 0.000 2.529 309 W HA 0.124 4.784 4.660 -0.000 0.000 0.319 309 W C 0.824 177.358 176.519 0.024 0.000 1.362 309 W CA -0.377 57.027 57.345 0.098 0.000 1.348 309 W CB 0.600 30.163 29.460 0.172 0.000 1.403 309 W HN 0.815 nan 8.180 nan 0.000 0.519 310 E N 2.296 122.268 120.200 -0.381 0.000 2.153 310 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 310 E C 1.178 177.531 176.600 -0.411 0.000 0.988 310 E CA 1.352 57.553 56.400 -0.332 0.000 0.811 310 E CB 0.267 29.806 29.700 -0.268 0.000 0.746 310 E HN 0.450 nan 8.360 nan 0.000 0.466 311 D N -0.105 119.848 120.400 -0.744 0.000 2.323 311 D HA -0.032 4.608 4.640 -0.000 0.000 0.209 311 D C 0.292 176.470 176.300 -0.204 0.000 0.973 311 D CA 0.646 54.376 54.000 -0.450 0.000 0.874 311 D CB 0.202 40.733 40.800 -0.449 0.000 0.930 311 D HN -0.024 nan 8.370 nan 0.000 0.521 312 N N -0.134 118.501 118.700 -0.108 0.000 2.827 312 N HA 0.066 4.806 4.740 -0.000 0.000 0.240 312 N C -2.565 172.987 175.510 0.070 0.000 1.352 312 N CA -1.096 51.962 53.050 0.012 0.000 0.760 312 N CB 1.521 40.028 38.487 0.034 0.000 1.426 312 N HN -0.218 nan 8.380 nan 0.000 0.561 313 P HA -0.004 nan 4.420 nan 0.000 0.244 313 P C 0.222 177.456 177.300 -0.110 0.000 1.211 313 P CA 0.621 63.683 63.100 -0.064 0.000 0.760 313 P CB 0.138 31.834 31.700 -0.006 0.000 0.961 314 K N -1.416 119.012 120.400 0.046 0.000 2.404 314 K HA 0.135 4.455 4.320 -0.000 0.000 0.194 314 K C 0.230 176.931 176.600 0.169 0.000 1.023 314 K CA -0.062 56.407 56.287 0.304 0.000 1.094 314 K CB 0.088 32.784 32.500 0.326 0.000 0.841 314 K HN 0.144 nan 8.250 nan 0.000 0.523 315 F N 0.944 120.725 119.950 -0.282 0.000 2.458 315 F HA 0.411 4.938 4.527 0.000 0.000 0.336 315 F C -0.788 174.664 175.800 -0.581 0.000 1.114 315 F CA -1.117 56.651 58.000 -0.388 0.000 0.987 315 F CB 0.832 39.657 39.000 -0.292 0.000 1.130 315 F HN -0.246 nan 8.300 nan 0.000 0.458 316 F N 4.224 123.883 119.950 -0.485 0.000 2.577 316 F HA 0.529 5.056 4.527 -0.000 0.000 0.318 316 F C -1.344 174.194 175.800 -0.435 0.000 1.065 316 F CA -1.068 56.799 58.000 -0.221 0.000 0.929 316 F CB 1.637 40.539 39.000 -0.163 0.000 1.237 316 F HN 0.262 nan 8.300 nan 0.000 0.468 317 Y N 2.590 122.979 120.300 0.148 0.000 2.391 317 Y HA 0.584 5.134 4.550 -0.000 0.000 0.341 317 Y C -0.595 175.366 175.900 0.102 0.000 0.965 317 Y CA -0.987 57.153 58.100 0.067 0.000 1.067 317 Y CB 1.641 40.147 38.460 0.075 0.000 1.199 317 Y HN 0.198 nan 8.280 nan 0.000 0.450 318 I N 2.400 123.102 120.570 0.220 0.000 2.404 318 I HA 0.357 4.527 4.170 -0.000 0.000 0.293 318 I C 0.868 177.060 176.117 0.125 0.000 0.992 318 I CA -0.626 60.769 61.300 0.160 0.000 1.149 318 I CB 1.157 39.195 38.000 0.062 0.000 1.315 318 I HN 0.908 nan 8.210 nan 0.000 0.446 319 G N 5.823 114.736 108.800 0.188 0.000 2.221 319 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.265 319 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.265 319 G C 0.671 175.748 174.900 0.296 0.000 1.041 319 G CA -0.052 45.164 45.100 0.193 0.000 0.807 319 G HN 0.482 nan 8.290 nan 0.000 0.502 320 M N -0.957 118.802 119.600 0.265 0.000 2.556 320 M HA 0.177 4.657 4.480 -0.000 0.000 0.245 320 M C 1.408 177.716 176.300 0.014 0.000 1.128 320 M CA 0.665 56.076 55.300 0.186 0.000 1.069 320 M CB -0.318 32.352 32.600 0.117 0.000 1.469 320 M HN 0.411 nan 8.290 nan 0.000 0.494 321 Q N 0.953 120.853 119.800 0.167 0.000 2.492 321 Q HA 0.075 4.415 4.340 -0.000 0.000 0.238 321 Q C -0.047 176.163 176.000 0.350 0.000 1.045 321 Q CA 0.255 56.169 55.803 0.184 0.000 0.934 321 Q CB 0.308 29.194 28.738 0.247 0.000 1.276 321 Q HN 0.056 nan 8.270 nan 0.000 0.521 322 D N 0.324 120.930 120.400 0.343 0.000 2.382 322 D HA 0.020 4.660 4.640 -0.000 0.000 0.240 322 D C -0.940 175.623 176.300 0.439 0.000 1.146 322 D CA 0.167 54.444 54.000 0.463 0.000 0.897 322 D CB 0.652 41.677 40.800 0.375 0.000 1.197 322 D HN 0.273 nan 8.370 nan 0.000 0.432 323 Q N 2.014 122.036 119.800 0.370 0.000 2.333 323 Q HA 0.348 4.688 4.340 -0.000 0.000 0.268 323 Q C -0.303 175.691 176.000 -0.010 0.000 1.007 323 Q CA -0.578 55.397 55.803 0.287 0.000 0.810 323 Q CB 1.843 30.802 28.738 0.369 0.000 1.264 323 Q HN 0.626 nan 8.270 nan 0.000 0.452 324 W N 0.519 121.946 121.300 0.212 0.000 3.203 324 W HA 0.180 4.840 4.660 -0.000 0.000 0.255 324 W C -0.031 176.469 176.519 -0.032 0.000 0.959 324 W CA -0.077 57.241 57.345 -0.046 0.000 2.066 324 W CB 0.076 29.412 29.460 -0.206 0.000 1.143 324 W HN 0.535 nan 8.180 nan 0.000 0.595 325 Y N 1.929 122.409 120.300 0.301 0.000 2.459 325 Y HA 0.106 4.656 4.550 -0.000 0.000 0.349 325 Y C 1.528 177.449 175.900 0.035 0.000 1.266 325 Y CA 0.870 59.114 58.100 0.241 0.000 1.483 325 Y CB 0.525 39.123 38.460 0.231 0.000 1.362 325 Y HN -0.025 nan 8.280 nan 0.000 0.628 326 S N -0.639 115.036 115.700 -0.041 0.000 5.026 326 S HA 0.093 4.563 4.470 -0.000 0.000 0.144 326 S C 1.243 175.268 174.600 -0.958 0.000 1.017 326 S CA -0.204 57.709 58.200 -0.479 0.000 1.275 326 S CB -0.232 62.850 63.200 -0.197 0.000 2.035 326 S HN 0.338 nan 8.310 nan 0.000 0.769 327 F N 3.354 122.977 119.950 -0.545 0.000 2.027 327 F HA -0.079 4.448 4.527 -0.000 0.000 0.297 327 F C 2.582 178.289 175.800 -0.155 0.000 1.129 327 F CA 1.263 59.105 58.000 -0.263 0.000 1.195 327 F CB -1.836 37.043 39.000 -0.202 0.000 0.960 327 F HN 0.443 nan 8.300 nan 0.000 0.485 328 N N -0.003 118.749 118.700 0.087 0.000 2.165 328 N HA -0.329 4.411 4.740 -0.000 0.000 0.200 328 N C 1.961 177.471 175.510 0.000 0.000 0.991 328 N CA 2.354 55.447 53.050 0.073 0.000 0.904 328 N CB -0.390 38.195 38.487 0.163 0.000 1.068 328 N HN 0.324 nan 8.380 nan 0.000 0.530 329 M N -0.229 119.328 119.600 -0.071 0.000 2.123 329 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 329 M C 1.534 177.884 176.300 0.084 0.000 1.069 329 M CA 1.308 56.580 55.300 -0.047 0.000 1.133 329 M CB -0.080 32.533 32.600 0.021 0.000 1.356 329 M HN 0.018 nan 8.290 nan 0.000 0.415 330 F N 1.320 121.374 119.950 0.173 0.000 2.120 330 F HA -0.255 4.272 4.527 -0.000 0.000 0.300 330 F C 2.001 177.849 175.800 0.080 0.000 1.095 330 F CA 1.189 59.284 58.000 0.158 0.000 1.249 330 F CB -1.848 37.283 39.000 0.219 0.000 0.995 330 F HN 0.240 nan 8.300 nan 0.000 0.480 331 D N 0.201 120.701 120.400 0.167 0.000 2.084 331 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 331 D C 2.407 178.536 176.300 -0.286 0.000 0.990 331 D CA 1.651 55.615 54.000 -0.061 0.000 0.826 331 D CB -0.740 39.817 40.800 -0.405 0.000 0.971 331 D HN 0.195 nan 8.370 nan 0.000 0.453 332 A N 0.511 123.060 122.820 -0.451 0.000 1.940 332 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 332 A C 2.094 179.621 177.584 -0.096 0.000 1.176 332 A CA 1.602 53.397 52.037 -0.404 0.000 0.631 332 A CB -0.566 18.216 19.000 -0.364 0.000 0.814 332 A HN 0.249 nan 8.150 nan 0.000 0.446 333 Q N -0.877 118.929 119.800 0.009 0.000 2.020 333 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 333 Q C 2.532 178.619 176.000 0.145 0.000 0.974 333 Q CA 1.261 57.139 55.803 0.124 0.000 0.829 333 Q CB -0.364 28.496 28.738 0.204 0.000 0.894 333 Q HN 0.664 nan 8.270 nan 0.000 0.433 334 A N 0.689 123.587 122.820 0.129 0.000 1.908 334 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 334 A C 1.782 179.324 177.584 -0.069 0.000 1.181 334 A CA 1.003 53.046 52.037 0.010 0.000 0.627 334 A CB -1.096 17.931 19.000 0.045 0.000 0.818 334 A HN 0.555 nan 8.150 nan 0.000 0.445 335 W N -1.461 119.720 121.300 -0.198 0.000 2.338 335 W HA -0.226 4.434 4.660 -0.000 0.000 0.304 335 W C 2.233 178.656 176.519 -0.160 0.000 1.212 335 W CA 1.711 58.944 57.345 -0.186 0.000 1.264 335 W CB -0.499 28.908 29.460 -0.089 0.000 1.142 335 W HN 0.615 nan 8.180 nan 0.000 0.512 336 Y N 1.081 121.398 120.300 0.028 0.000 2.133 336 Y HA -0.157 4.393 4.550 -0.000 0.000 0.287 336 Y C 2.474 178.303 175.900 -0.118 0.000 1.134 336 Y CA 2.435 60.519 58.100 -0.027 0.000 1.133 336 Y CB -1.018 37.431 38.460 -0.017 0.000 0.987 336 Y HN -0.132 nan 8.280 nan 0.000 0.502 337 A N 1.439 124.093 122.820 -0.277 0.000 1.903 337 A HA -0.337 3.983 4.320 -0.000 0.000 0.219 337 A C 2.334 179.464 177.584 -0.756 0.000 1.191 337 A CA 2.795 54.470 52.037 -0.603 0.000 0.638 337 A CB -1.019 17.645 19.000 -0.560 0.000 0.823 337 A HN 0.694 nan 8.150 nan 0.000 0.451 338 R N -0.665 119.417 120.500 -0.696 0.000 2.075 338 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 338 R C 1.333 177.287 176.300 -0.575 0.000 1.126 338 R CA 1.919 57.493 56.100 -0.875 0.000 0.963 338 R CB -0.652 28.801 30.300 -1.411 0.000 0.858 338 R HN 0.318 nan 8.270 nan 0.000 0.435 339 D N 0.398 120.524 120.400 -0.456 0.000 2.178 339 D HA -0.135 4.505 4.640 -0.000 0.000 0.202 339 D C 1.941 178.071 176.300 -0.284 0.000 0.974 339 D CA 1.435 55.257 54.000 -0.296 0.000 0.841 339 D CB -0.012 40.686 40.800 -0.171 0.000 0.953 339 D HN 0.235 nan 8.370 nan 0.000 0.478 340 V N -0.148 119.520 119.914 -0.410 0.000 2.379 340 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 340 V C 2.091 178.053 176.094 -0.221 0.000 1.044 340 V CA 1.040 63.181 62.300 -0.265 0.000 1.036 340 V CB -0.457 31.238 31.823 -0.214 0.000 0.664 340 V HN 0.108 nan 8.190 nan 0.000 0.453 341 I N 0.009 120.337 120.570 -0.402 0.000 2.208 341 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 341 I C 2.611 178.546 176.117 -0.303 0.000 1.097 341 I CA 2.341 63.306 61.300 -0.559 0.000 1.363 341 I CB -0.214 37.418 38.000 -0.614 0.000 1.051 341 I HN 0.298 nan 8.210 nan 0.000 0.413 342 M N -0.125 119.364 119.600 -0.185 0.000 2.659 342 M HA 0.099 4.579 4.480 -0.000 0.000 0.243 342 M C 1.453 177.726 176.300 -0.046 0.000 1.111 342 M CA 0.832 56.085 55.300 -0.079 0.000 1.070 342 M CB 0.028 32.586 32.600 -0.070 0.000 1.525 342 M HN 0.493 nan 8.290 nan 0.000 0.517 343 G N 0.983 109.754 108.800 -0.049 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 0.948 175.847 174.900 -0.001 0.000 0.976 343 G CA 0.497 45.597 45.100 0.000 0.000 0.655 343 G HN 0.465 nan 8.290 nan 0.000 0.533 344 R N -0.783 119.700 120.500 -0.028 0.000 2.193 344 R HA 0.296 4.636 4.340 -0.000 0.000 0.213 344 R C 0.809 177.116 176.300 0.012 0.000 1.055 344 R CA 0.786 56.879 56.100 -0.011 0.000 0.995 344 R CB 0.092 30.375 30.300 -0.028 0.000 0.893 344 R HN 0.432 nan 8.270 nan 0.000 0.459 345 L N 2.436 123.659 121.223 0.001 0.000 2.462 345 L HA 0.363 4.703 4.340 -0.000 0.000 0.255 345 L C -2.363 174.551 176.870 0.073 0.000 1.076 345 L CA -2.111 52.761 54.840 0.053 0.000 0.920 345 L CB 1.773 43.870 42.059 0.063 0.000 1.214 345 L HN -0.143 nan 8.230 nan 0.000 0.472 346 P HA 0.082 nan 4.420 nan 0.000 0.268 346 P C -0.558 176.816 177.300 0.123 0.000 1.205 346 P CA -0.455 62.700 63.100 0.091 0.000 0.771 346 P CB 1.046 32.791 31.700 0.075 0.000 0.858 347 L N 5.183 126.475 121.223 0.114 0.000 2.417 347 L HA 0.339 4.679 4.340 -0.000 0.000 0.268 347 L C -1.135 175.747 176.870 0.020 0.000 1.158 347 L CA -1.565 53.332 54.840 0.095 0.000 0.819 347 L CB -1.092 41.008 42.059 0.069 0.000 1.112 347 L HN 0.407 nan 8.230 nan 0.000 0.458 348 P HA 0.213 nan 4.420 nan 0.000 0.286 348 P C -0.469 176.777 177.300 -0.090 0.000 1.293 348 P CA -0.553 62.510 63.100 -0.062 0.000 0.770 348 P CB 0.270 31.918 31.700 -0.087 0.000 1.206 349 S N -1.064 114.599 115.700 -0.062 0.000 2.596 349 S HA 0.034 4.504 4.470 -0.000 0.000 0.260 349 S C 1.286 175.830 174.600 -0.093 0.000 1.336 349 S CA -0.192 57.975 58.200 -0.056 0.000 0.993 349 S CB 0.353 63.534 63.200 -0.031 0.000 0.923 349 S HN 0.535 nan 8.310 nan 0.000 0.567 350 K N 0.574 120.928 120.400 -0.076 0.000 2.147 350 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 350 K C 1.947 178.505 176.600 -0.071 0.000 1.049 350 K CA 1.646 57.880 56.287 -0.088 0.000 0.936 350 K CB -0.224 32.232 32.500 -0.072 0.000 0.722 350 K HN 0.788 nan 8.250 nan 0.000 0.446 351 E N 0.246 120.418 120.200 -0.047 0.000 2.107 351 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 351 E C 1.795 178.387 176.600 -0.014 0.000 0.982 351 E CA 1.183 57.568 56.400 -0.025 0.000 0.809 351 E CB 0.131 29.823 29.700 -0.014 0.000 0.756 351 E HN 0.392 nan 8.360 nan 0.000 0.459 352 E N 0.501 120.683 120.200 -0.029 0.000 2.072 352 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 352 E C 2.128 178.721 176.600 -0.010 0.000 0.985 352 E CA 0.914 57.309 56.400 -0.009 0.000 0.801 352 E CB -0.072 29.617 29.700 -0.019 0.000 0.750 352 E HN 0.250 nan 8.360 nan 0.000 0.452 353 M N 0.666 120.182 119.600 -0.141 0.000 2.073 353 M HA -0.231 4.249 4.480 -0.000 0.000 0.258 353 M C 2.336 178.703 176.300 0.111 0.000 1.070 353 M CA 1.543 56.738 55.300 -0.175 0.000 1.103 353 M CB -0.232 32.172 32.600 -0.327 0.000 1.321 353 M HN -0.105 nan 8.290 nan 0.000 0.405 354 K N 0.259 120.688 120.400 0.048 0.000 2.057 354 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 354 K C 1.893 178.564 176.600 0.118 0.000 1.049 354 K CA 1.573 57.904 56.287 0.074 0.000 0.931 354 K CB -0.393 32.116 32.500 0.016 0.000 0.714 354 K HN 0.329 nan 8.250 nan 0.000 0.440 355 A N 0.985 123.864 122.820 0.099 0.000 1.877 355 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 355 A C 2.096 179.773 177.584 0.155 0.000 1.186 355 A CA 2.035 54.132 52.037 0.101 0.000 0.620 355 A CB -0.766 18.276 19.000 0.070 0.000 0.822 355 A HN 0.466 nan 8.150 nan 0.000 0.443 356 D N -0.351 120.189 120.400 0.232 0.000 2.104 356 D HA -0.113 4.527 4.640 -0.000 0.000 0.194 356 D C 1.963 178.521 176.300 0.431 0.000 0.994 356 D CA 1.685 55.891 54.000 0.343 0.000 0.830 356 D CB 0.070 41.175 40.800 0.509 0.000 0.959 356 D HN 0.357 nan 8.370 nan 0.000 0.452 357 S N 0.110 116.079 115.700 0.449 0.000 2.423 357 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 357 S C 1.872 176.736 174.600 0.440 0.000 1.014 357 S CA 0.715 59.257 58.200 0.569 0.000 0.965 357 S CB -0.124 63.372 63.200 0.493 0.000 0.785 357 S HN 0.380 nan 8.310 nan 0.000 0.495 358 M N 1.657 121.413 119.600 0.261 0.000 2.132 358 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 358 M C 2.149 178.499 176.300 0.083 0.000 1.065 358 M CA 1.551 56.947 55.300 0.161 0.000 1.122 358 M CB -0.394 32.267 32.600 0.102 0.000 1.365 358 M HN 0.322 nan 8.290 nan 0.000 0.411 359 A N 0.091 122.938 122.820 0.046 0.000 1.892 359 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 359 A C 1.697 179.135 177.584 -0.243 0.000 1.188 359 A CA 1.989 53.964 52.037 -0.104 0.000 0.631 359 A CB -1.620 17.293 19.000 -0.145 0.000 0.822 359 A HN 0.829 nan 8.150 nan 0.000 0.447 360 W N -0.561 120.555 121.300 -0.306 0.000 2.363 360 W HA -0.127 4.533 4.660 -0.000 0.000 0.296 360 W C 2.491 178.679 176.519 -0.552 0.000 1.212 360 W CA 1.657 58.601 57.345 -0.669 0.000 1.260 360 W CB -0.158 28.309 29.460 -1.655 0.000 1.131 360 W HN 0.361 nan 8.180 nan 0.000 0.530 361 R N 1.154 121.592 120.500 -0.103 0.000 2.073 361 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 361 R C 1.656 177.958 176.300 0.003 0.000 1.120 361 R CA 1.980 58.130 56.100 0.082 0.000 0.967 361 R CB -0.831 29.626 30.300 0.261 0.000 0.862 361 R HN 0.192 nan 8.270 nan 0.000 0.436 362 E N 0.163 120.345 120.200 -0.029 0.000 2.049 362 E HA -0.258 4.092 4.350 -0.000 0.000 0.198 362 E C 1.811 178.357 176.600 -0.090 0.000 1.007 362 E CA 1.896 58.265 56.400 -0.053 0.000 0.809 362 E CB -0.151 29.512 29.700 -0.062 0.000 0.749 362 E HN 0.137 nan 8.360 nan 0.000 0.450 363 K N 1.313 121.637 120.400 -0.127 0.000 2.063 363 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 363 K C 1.972 178.448 176.600 -0.206 0.000 1.048 363 K CA 1.710 57.918 56.287 -0.132 0.000 0.928 363 K CB -0.122 32.303 32.500 -0.125 0.000 0.713 363 K HN 0.079 nan 8.250 nan 0.000 0.442 364 E N 0.159 120.192 120.200 -0.277 0.000 2.160 364 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 364 E C 1.725 178.179 176.600 -0.243 0.000 0.991 364 E CA 1.305 57.416 56.400 -0.482 0.000 0.810 364 E CB -0.076 29.472 29.700 -0.254 0.000 0.742 364 E HN 0.396 nan 8.360 nan 0.000 0.466 365 L N 0.089 121.235 121.223 -0.127 0.000 2.395 365 L HA -0.066 4.274 4.340 -0.000 0.000 0.218 365 L C 2.436 179.258 176.870 -0.080 0.000 1.130 365 L CA 0.791 55.586 54.840 -0.074 0.000 0.826 365 L CB -0.106 41.931 42.059 -0.037 0.000 0.941 365 L HN 0.074 nan 8.230 nan 0.000 0.451 366 T N 0.115 114.607 114.554 -0.104 0.000 2.915 366 T HA -0.021 4.329 4.350 -0.000 0.000 0.269 366 T C 0.721 175.365 174.700 -0.094 0.000 1.071 366 T CA 0.424 62.470 62.100 -0.091 0.000 1.132 366 T CB -0.115 68.696 68.868 -0.096 0.000 0.878 366 T HN -0.119 nan 8.240 nan 0.000 0.479 367 L N 1.614 122.763 121.223 -0.123 0.000 2.455 367 L HA 0.132 4.471 4.340 -0.000 0.000 0.272 367 L C 1.091 177.916 176.870 -0.075 0.000 1.174 367 L CA 0.411 55.182 54.840 -0.116 0.000 0.869 367 L CB 0.754 42.719 42.059 -0.157 0.000 1.130 367 L HN -0.028 nan 8.230 nan 0.000 0.474 368 V N 0.176 120.046 119.914 -0.073 0.000 2.996 368 V HA 0.130 4.250 4.120 -0.000 0.000 0.235 368 V C 0.784 176.844 176.094 -0.055 0.000 1.205 368 V CA 0.766 63.035 62.300 -0.053 0.000 1.225 368 V CB 0.533 32.326 31.823 -0.050 0.000 0.995 368 V HN 0.852 nan 8.190 nan 0.000 0.484 369 T N -1.303 113.196 114.554 -0.092 0.000 2.907 369 T HA 0.680 5.030 4.350 -0.000 0.000 0.284 369 T C 1.269 175.858 174.700 -0.184 0.000 1.004 369 T CA 0.180 62.213 62.100 -0.112 0.000 1.063 369 T CB 1.937 70.729 68.868 -0.127 0.000 0.992 369 T HN 0.312 nan 8.240 nan 0.000 0.483 370 A N 1.386 124.117 122.820 -0.147 0.000 1.909 370 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 370 A C 2.211 179.335 177.584 -0.768 0.000 1.223 370 A CA 2.443 54.315 52.037 -0.275 0.000 0.658 370 A CB -1.312 17.661 19.000 -0.045 0.000 0.831 370 A HN 1.053 nan 8.150 nan 0.000 0.462 371 E N -0.528 119.289 120.200 -0.638 0.000 2.085 371 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 371 E C 1.953 178.004 176.600 -0.915 0.000 0.994 371 E CA 1.522 57.323 56.400 -0.999 0.000 0.801 371 E CB -0.162 29.317 29.700 -0.367 0.000 0.743 371 E HN 0.781 nan 8.360 nan 0.000 0.453 372 E N -0.191 119.712 120.200 -0.495 0.000 2.150 372 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 372 E C 2.116 178.537 176.600 -0.299 0.000 0.985 372 E CA 1.189 57.404 56.400 -0.308 0.000 0.814 372 E CB -0.007 29.582 29.700 -0.185 0.000 0.752 372 E HN 0.350 nan 8.360 nan 0.000 0.466 373 M N 0.001 119.353 119.600 -0.413 0.000 2.066 373 M HA -0.173 4.307 4.480 -0.000 0.000 0.259 373 M C 2.365 178.469 176.300 -0.327 0.000 1.074 373 M CA 1.663 56.797 55.300 -0.276 0.000 1.114 373 M CB -0.546 31.959 32.600 -0.160 0.000 1.306 373 M HN 0.268 nan 8.290 nan 0.000 0.411 374 Y N -0.839 119.004 120.300 -0.761 0.000 2.403 374 Y HA -0.031 4.519 4.550 -0.000 0.000 0.291 374 Y C 2.075 177.960 175.900 -0.024 0.000 1.143 374 Y CA 1.176 58.944 58.100 -0.553 0.000 1.257 374 Y CB -2.133 35.727 38.460 -0.999 0.000 0.984 374 Y HN 0.103 nan 8.280 nan 0.000 0.550 375 T N 0.116 114.633 114.554 -0.062 0.000 2.904 375 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 375 T C 1.429 176.222 174.700 0.154 0.000 1.059 375 T CA 1.474 63.640 62.100 0.111 0.000 1.137 375 T CB -0.581 68.276 68.868 -0.019 0.000 0.879 375 T HN 0.619 nan 8.240 nan 0.000 0.467 376 Y N 1.806 122.121 120.300 0.025 0.000 2.133 376 Y HA -0.160 4.390 4.550 -0.000 0.000 0.287 376 Y C 2.715 178.753 175.900 0.229 0.000 1.134 376 Y CA 1.685 59.851 58.100 0.111 0.000 1.133 376 Y CB -0.389 38.122 38.460 0.085 0.000 0.987 376 Y HN 0.108 nan 8.280 nan 0.000 0.502 377 Q N -0.081 119.918 119.800 0.331 0.000 2.112 377 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 377 Q C 2.416 178.421 176.000 0.009 0.000 0.987 377 Q CA 2.029 58.002 55.803 0.283 0.000 0.858 377 Q CB -0.720 28.315 28.738 0.494 0.000 0.905 377 Q HN 0.669 nan 8.270 nan 0.000 0.420 378 G N 0.463 109.271 108.800 0.013 0.000 2.440 378 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 378 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 378 G C 1.023 175.859 174.900 -0.106 0.000 1.154 378 G CA 1.117 46.135 45.100 -0.137 0.000 0.767 378 G HN 0.381 nan 8.290 nan 0.000 0.552 379 D N -0.785 119.609 120.400 -0.010 0.000 2.178 379 D HA -0.091 4.549 4.640 -0.000 0.000 0.202 379 D C 1.938 178.291 176.300 0.088 0.000 0.974 379 D CA 0.737 54.749 54.000 0.020 0.000 0.841 379 D CB -0.154 40.662 40.800 0.026 0.000 0.953 379 D HN 0.392 nan 8.370 nan 0.000 0.478 380 Y N 1.838 122.068 120.300 -0.117 0.000 2.133 380 Y HA -0.145 4.405 4.550 -0.000 0.000 0.287 380 Y C 2.190 177.942 175.900 -0.247 0.000 1.134 380 Y CA 1.091 59.015 58.100 -0.294 0.000 1.133 380 Y CB -0.702 37.505 38.460 -0.422 0.000 0.987 380 Y HN -0.149 nan 8.280 nan 0.000 0.502 381 I N 0.366 120.639 120.570 -0.495 0.000 2.208 381 I HA -0.351 3.819 4.170 -0.000 0.000 0.245 381 I C 2.524 178.409 176.117 -0.386 0.000 1.097 381 I CA 1.848 62.816 61.300 -0.553 0.000 1.363 381 I CB -0.532 37.181 38.000 -0.479 0.000 1.051 381 I HN 0.277 nan 8.210 nan 0.000 0.413 382 Q N 1.350 120.981 119.800 -0.282 0.000 2.077 382 Q HA -0.280 4.060 4.340 -0.000 0.000 0.206 382 Q C 1.957 177.865 176.000 -0.153 0.000 0.989 382 Q CA 2.139 57.819 55.803 -0.205 0.000 0.853 382 Q CB -0.510 28.146 28.738 -0.136 0.000 0.907 382 Q HN 0.459 nan 8.270 nan 0.000 0.418 383 N N -0.687 117.942 118.700 -0.118 0.000 2.149 383 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 383 N C 1.713 177.120 175.510 -0.171 0.000 1.019 383 N CA 1.320 54.323 53.050 -0.079 0.000 0.857 383 N CB -0.070 38.446 38.487 0.048 0.000 0.997 383 N HN 0.346 nan 8.380 nan 0.000 0.426 384 L N 1.149 122.186 121.223 -0.309 0.000 2.044 384 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 384 L C 2.494 179.275 176.870 -0.149 0.000 1.075 384 L CA 0.931 55.583 54.840 -0.314 0.000 0.747 384 L CB -0.450 41.328 42.059 -0.469 0.000 0.903 384 L HN 0.246 nan 8.230 nan 0.000 0.435 385 I N -3.356 117.128 120.570 -0.144 0.000 2.676 385 I HA -0.130 4.040 4.170 -0.000 0.000 0.259 385 I C 1.299 177.418 176.117 0.003 0.000 1.194 385 I CA 1.040 62.318 61.300 -0.037 0.000 1.473 385 I CB -0.468 37.531 38.000 -0.002 0.000 1.096 385 I HN 0.102 nan 8.210 nan 0.000 0.443 386 D N 1.349 121.732 120.400 -0.028 0.000 2.348 386 D HA 0.008 4.648 4.640 -0.000 0.000 0.216 386 D C 1.904 178.225 176.300 0.035 0.000 0.970 386 D CA 1.067 55.066 54.000 -0.001 0.000 0.889 386 D CB 0.081 40.872 40.800 -0.015 0.000 0.912 386 D HN 0.489 nan 8.370 nan 0.000 0.524 387 M N -0.646 118.987 119.600 0.055 0.000 2.371 387 M HA 0.082 4.562 4.480 -0.000 0.000 0.246 387 M C -0.107 176.275 176.300 0.138 0.000 1.103 387 M CA 0.475 55.838 55.300 0.105 0.000 1.010 387 M CB 0.882 33.567 32.600 0.141 0.000 1.457 387 M HN -0.306 nan 8.290 nan 0.000 0.486 388 T N -0.411 114.225 114.554 0.137 0.000 3.105 388 T HA 0.095 4.445 4.350 -0.000 0.000 0.321 388 T C -0.006 174.812 174.700 0.197 0.000 1.135 388 T CA -0.659 61.561 62.100 0.199 0.000 1.053 388 T CB 2.151 71.180 68.868 0.268 0.000 1.133 388 T HN 0.117 nan 8.240 nan 0.000 0.463 389 D N 1.174 121.703 120.400 0.215 0.000 7.136 389 D HA -0.257 4.383 4.640 -0.000 0.000 0.223 389 D C 0.351 176.768 176.300 0.196 0.000 1.984 389 D CA 1.860 56.009 54.000 0.248 0.000 0.688 389 D CB -0.337 40.702 40.800 0.398 0.000 0.682 389 D HN 0.599 nan 8.370 nan 0.000 0.940 390 Y N 0.761 121.046 120.300 -0.026 0.000 2.717 390 Y HA 0.167 4.717 4.550 -0.000 0.000 0.330 390 Y C -1.920 173.880 175.900 -0.166 0.000 1.217 390 Y CA -1.759 56.093 58.100 -0.413 0.000 1.506 390 Y CB 0.412 38.432 38.460 -0.734 0.000 1.268 390 Y HN -0.021 nan 8.280 nan 0.000 0.561 391 P HA 0.023 nan 4.420 nan 0.000 0.266 391 P C -0.941 176.320 177.300 -0.065 0.000 1.215 391 P CA -0.004 62.935 63.100 -0.269 0.000 0.763 391 P CB 0.401 31.894 31.700 -0.345 0.000 0.806 392 S N 3.736 119.443 115.700 0.011 0.000 2.572 392 S HA 0.576 5.046 4.470 -0.000 0.000 0.279 392 S C -0.128 174.538 174.600 0.110 0.000 1.341 392 S CA -0.285 57.929 58.200 0.024 0.000 1.043 392 S CB -0.285 62.894 63.200 -0.035 0.000 0.887 392 S HN 0.405 nan 8.310 nan 0.000 0.516 393 F N -1.233 118.719 119.950 0.004 0.000 2.692 393 F HA 0.627 5.154 4.527 -0.000 0.000 0.320 393 F C -0.710 175.112 175.800 0.035 0.000 1.123 393 F CA -1.594 56.414 58.000 0.013 0.000 0.961 393 F CB 0.519 39.532 39.000 0.021 0.000 1.383 393 F HN 0.427 nan 8.300 nan 0.000 0.483 394 D N 1.534 122.038 120.400 0.173 0.000 2.359 394 D HA 0.239 4.879 4.640 -0.000 0.000 0.250 394 D C 0.847 177.188 176.300 0.068 0.000 1.264 394 D CA 0.403 54.443 54.000 0.066 0.000 0.911 394 D CB 0.528 41.392 40.800 0.107 0.000 1.056 394 D HN 0.643 nan 8.370 nan 0.000 0.499 395 I N 5.244 125.760 120.570 -0.091 0.000 2.233 395 I HA -0.089 4.081 4.170 -0.000 0.000 0.243 395 I C -0.802 175.398 176.117 0.138 0.000 1.093 395 I CA 0.308 61.613 61.300 0.009 0.000 1.380 395 I CB -0.544 37.371 38.000 -0.142 0.000 1.067 395 I HN 0.350 nan 8.210 nan 0.000 0.413 396 P HA -0.234 nan 4.420 nan 0.000 0.216 396 P C 1.399 178.772 177.300 0.121 0.000 1.153 396 P CA 1.961 65.125 63.100 0.106 0.000 0.858 396 P CB -0.057 31.682 31.700 0.064 0.000 0.789 397 A N -1.189 121.695 122.820 0.106 0.000 1.969 397 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 397 A C 2.140 179.778 177.584 0.090 0.000 1.169 397 A CA 2.243 54.338 52.037 0.097 0.000 0.635 397 A CB -1.760 17.294 19.000 0.090 0.000 0.810 397 A HN 0.187 nan 8.150 nan 0.000 0.445 398 T N 0.687 115.323 114.554 0.137 0.000 2.812 398 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 398 T C 1.808 176.544 174.700 0.061 0.000 1.042 398 T CA 1.210 63.353 62.100 0.073 0.000 1.140 398 T CB -0.405 68.616 68.868 0.255 0.000 0.870 398 T HN 0.478 nan 8.240 nan 0.000 0.445 399 N N 1.506 120.356 118.700 0.251 0.000 2.036 399 N HA -0.109 4.631 4.740 -0.000 0.000 0.195 399 N C 1.873 177.500 175.510 0.194 0.000 1.037 399 N CA 1.069 54.315 53.050 0.325 0.000 0.855 399 N CB -0.234 38.478 38.487 0.376 0.000 1.033 399 N HN 0.251 nan 8.380 nan 0.000 0.423 400 K N 0.582 121.067 120.400 0.141 0.000 2.074 400 K HA -0.047 4.273 4.320 -0.000 0.000 0.209 400 K C 2.046 178.670 176.600 0.041 0.000 1.048 400 K CA 1.173 57.522 56.287 0.103 0.000 0.926 400 K CB -1.077 31.481 32.500 0.096 0.000 0.713 400 K HN 0.309 nan 8.250 nan 0.000 0.444 401 T N 1.142 115.666 114.554 -0.049 0.000 2.759 401 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 401 T C 1.781 176.309 174.700 -0.285 0.000 1.042 401 T CA 1.121 63.113 62.100 -0.179 0.000 1.140 401 T CB -0.297 68.362 68.868 -0.348 0.000 0.864 401 T HN 0.030 nan 8.240 nan 0.000 0.455 402 F N 0.869 120.632 119.950 -0.311 0.000 2.134 402 F HA 0.065 4.592 4.527 -0.000 0.000 0.299 402 F C 2.125 177.844 175.800 -0.135 0.000 1.097 402 F CA 0.247 58.031 58.000 -0.361 0.000 1.264 402 F CB -0.819 37.523 39.000 -1.097 0.000 1.001 402 F HN 0.060 nan 8.300 nan 0.000 0.479 403 L N 0.096 121.347 121.223 0.046 0.000 2.012 403 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 403 L C 2.255 179.050 176.870 -0.125 0.000 1.073 403 L CA 1.774 56.625 54.840 0.019 0.000 0.748 403 L CB -0.508 41.600 42.059 0.081 0.000 0.891 403 L HN 0.128 nan 8.230 nan 0.000 0.431 404 E N -1.010 119.191 120.200 0.002 0.000 2.023 404 E HA -0.317 4.033 4.350 -0.000 0.000 0.196 404 E C 1.749 178.265 176.600 -0.141 0.000 1.003 404 E CA 1.777 58.157 56.400 -0.033 0.000 0.809 404 E CB -0.537 29.242 29.700 0.133 0.000 0.755 404 E HN 0.689 nan 8.360 nan 0.000 0.449 405 W N 2.456 123.682 121.300 -0.124 0.000 2.304 405 W HA -0.276 4.384 4.660 -0.000 0.000 0.315 405 W C 1.950 178.464 176.519 -0.008 0.000 1.233 405 W CA 1.630 58.974 57.345 -0.001 0.000 1.261 405 W CB -0.127 29.284 29.460 -0.081 0.000 1.150 405 W HN -0.153 nan 8.180 nan 0.000 0.494 406 K N -0.261 119.997 120.400 -0.237 0.000 2.009 406 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 406 K C 1.905 178.338 176.600 -0.279 0.000 1.049 406 K CA 2.395 58.423 56.287 -0.431 0.000 0.929 406 K CB -1.306 31.045 32.500 -0.249 0.000 0.714 406 K HN 0.488 nan 8.250 nan 0.000 0.440 407 H N -0.882 118.101 119.070 -0.145 0.000 2.319 407 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 407 H C 2.170 177.456 175.328 -0.069 0.000 1.092 407 H CA 1.741 57.726 56.048 -0.105 0.000 1.302 407 H CB -0.210 29.497 29.762 -0.091 0.000 1.373 407 H HN 0.492 nan 8.280 nan 0.000 0.497 408 H N 0.369 119.451 119.070 0.021 0.000 2.390 408 H HA -0.119 4.437 4.556 -0.000 0.000 0.298 408 H C 2.114 177.359 175.328 -0.139 0.000 1.106 408 H CA 0.944 56.910 56.048 -0.137 0.000 1.297 408 H CB 0.159 29.739 29.762 -0.304 0.000 1.375 408 H HN 0.294 nan 8.280 nan 0.000 0.509 409 K N 0.804 121.109 120.400 -0.159 0.000 2.057 409 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 409 K C 2.158 178.605 176.600 -0.255 0.000 1.050 409 K CA 0.917 56.945 56.287 -0.431 0.000 0.935 409 K CB 0.034 32.034 32.500 -0.833 0.000 0.715 409 K HN 0.150 nan 8.250 nan 0.000 0.439 410 K N 1.140 121.523 120.400 -0.028 0.000 2.057 410 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 410 K C 1.903 178.511 176.600 0.013 0.000 1.049 410 K CA 1.509 57.845 56.287 0.081 0.000 0.931 410 K CB 0.097 32.636 32.500 0.065 0.000 0.714 410 K HN 0.156 nan 8.250 nan 0.000 0.440 411 E N 0.228 120.437 120.200 0.015 0.000 2.005 411 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 411 E C 0.383 176.966 176.600 -0.029 0.000 1.010 411 E CA 0.991 57.398 56.400 0.012 0.000 0.825 411 E CB 0.035 29.778 29.700 0.071 0.000 0.769 411 E HN 0.056 nan 8.360 nan 0.000 0.456 412 N N -0.526 118.156 118.700 -0.031 0.000 2.533 412 N HA 0.051 4.791 4.740 -0.000 0.000 0.289 412 N C -0.467 174.978 175.510 -0.107 0.000 1.103 412 N CA -0.205 52.800 53.050 -0.076 0.000 0.877 412 N CB 1.167 39.642 38.487 -0.021 0.000 1.419 412 N HN -0.019 nan 8.380 nan 0.000 0.517 413 I N 2.853 123.253 120.570 -0.283 0.000 2.850 413 I HA 0.017 4.187 4.170 -0.000 0.000 0.266 413 I C 1.114 177.178 176.117 -0.088 0.000 1.257 413 I CA 1.175 62.240 61.300 -0.392 0.000 1.465 413 I CB 0.088 37.545 38.000 -0.906 0.000 1.091 413 I HN 0.633 nan 8.210 nan 0.000 0.467 414 M N -1.078 118.478 119.600 -0.074 0.000 2.414 414 M HA 0.198 4.678 4.480 -0.000 0.000 0.251 414 M C 1.326 177.594 176.300 -0.052 0.000 1.116 414 M CA 0.733 56.030 55.300 -0.005 0.000 1.056 414 M CB -0.765 31.907 32.600 0.121 0.000 1.388 414 M HN 0.391 nan 8.290 nan 0.000 0.487 415 T N -3.232 111.287 114.554 -0.058 0.000 3.231 415 T HA 0.141 4.491 4.350 -0.000 0.000 0.292 415 T C 1.055 175.726 174.700 -0.048 0.000 1.001 415 T CA -0.487 61.584 62.100 -0.049 0.000 0.920 415 T CB -0.960 67.937 68.868 0.048 0.000 1.140 415 T HN 0.209 nan 8.240 nan 0.000 0.525 416 F N 1.863 121.706 119.950 -0.178 0.000 2.293 416 F HA 0.310 4.837 4.527 -0.000 0.000 0.300 416 F C 1.967 177.600 175.800 -0.279 0.000 1.086 416 F CA 0.176 58.064 58.000 -0.187 0.000 1.375 416 F CB -0.417 38.464 39.000 -0.197 0.000 1.045 416 F HN -0.008 nan 8.300 nan 0.000 0.516 417 R N 0.546 120.258 120.500 -1.314 0.000 2.307 417 R HA -0.047 4.293 4.340 -0.000 0.000 0.199 417 R C 0.770 176.810 176.300 -0.433 0.000 1.000 417 R CA 0.778 56.017 56.100 -1.434 0.000 1.023 417 R CB -0.405 29.075 30.300 -1.368 0.000 0.908 417 R HN 0.396 nan 8.270 nan 0.000 0.473 418 D N -0.607 119.723 120.400 -0.117 0.000 2.354 418 D HA 0.015 4.655 4.640 -0.000 0.000 0.209 418 D C 0.521 176.817 176.300 -0.007 0.000 1.015 418 D CA 0.429 54.441 54.000 0.020 0.000 0.867 418 D CB 0.286 41.073 40.800 -0.021 0.000 0.933 418 D HN 0.331 nan 8.370 nan 0.000 0.520 419 H N 0.155 119.184 119.070 -0.067 0.000 2.548 419 H HA 0.396 4.952 4.556 -0.000 0.000 0.366 419 H C 0.153 175.447 175.328 -0.057 0.000 1.433 419 H CA 0.083 56.042 56.048 -0.149 0.000 1.443 419 H CB 1.065 30.583 29.762 -0.406 0.000 1.594 419 H HN -0.166 nan 8.280 nan 0.000 0.608 420 S N -0.414 115.150 115.700 -0.226 0.000 2.564 420 S HA 0.480 4.950 4.470 -0.000 0.000 0.274 420 S C -1.535 172.758 174.600 -0.513 0.000 1.124 420 S CA -0.842 57.234 58.200 -0.206 0.000 0.869 420 S CB 1.520 64.682 63.200 -0.064 0.000 1.105 420 S HN 0.479 nan 8.310 nan 0.000 0.472 421 Y N -0.083 120.244 120.300 0.045 0.000 2.638 421 Y HA 0.685 5.235 4.550 -0.000 0.000 0.339 421 Y C -0.031 175.851 175.900 -0.031 0.000 1.084 421 Y CA -1.418 56.692 58.100 0.016 0.000 1.068 421 Y CB 1.073 39.514 38.460 -0.033 0.000 1.294 421 Y HN 0.596 nan 8.280 nan 0.000 0.480 422 R N 1.165 121.752 120.500 0.144 0.000 2.267 422 R HA 0.357 4.697 4.340 -0.000 0.000 0.319 422 R C -0.122 176.199 176.300 0.035 0.000 1.067 422 R CA -0.113 56.027 56.100 0.067 0.000 0.936 422 R CB 0.876 31.215 30.300 0.065 0.000 1.006 422 R HN 0.670 nan 8.270 nan 0.000 0.452 423 S N 3.612 119.321 115.700 0.015 0.000 2.558 423 S HA 0.008 4.478 4.470 -0.000 0.000 0.288 423 S C 0.711 175.324 174.600 0.021 0.000 1.318 423 S CA -0.230 57.975 58.200 0.010 0.000 1.056 423 S CB 0.293 63.512 63.200 0.033 0.000 0.853 423 S HN 0.684 nan 8.310 nan 0.000 0.505 424 L N 4.216 125.448 121.223 0.015 0.000 2.640 424 L HA 0.204 4.544 4.340 -0.000 0.000 0.230 424 L C 1.720 178.622 176.870 0.054 0.000 1.123 424 L CA -0.085 54.785 54.840 0.051 0.000 0.900 424 L CB -0.073 42.040 42.059 0.091 0.000 1.146 424 L HN 0.603 nan 8.230 nan 0.000 0.484 425 M N -1.276 118.335 119.600 0.017 0.000 2.556 425 M HA 0.128 4.608 4.480 -0.000 0.000 0.264 425 M C 2.205 178.516 176.300 0.019 0.000 1.163 425 M CA 1.495 56.797 55.300 0.004 0.000 1.186 425 M CB -1.068 31.512 32.600 -0.034 0.000 1.321 425 M HN 0.291 nan 8.290 nan 0.000 0.485 426 T N -3.630 110.940 114.554 0.026 0.000 3.000 426 T HA 0.422 4.772 4.350 -0.000 0.000 0.248 426 T C 1.576 176.293 174.700 0.028 0.000 1.034 426 T CA 1.056 63.172 62.100 0.027 0.000 1.060 426 T CB 0.448 69.336 68.868 0.033 0.000 0.983 426 T HN 0.483 nan 8.240 nan 0.000 0.482 427 G N 1.895 110.714 108.800 0.031 0.000 2.241 427 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 427 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 427 G C 0.421 175.337 174.900 0.027 0.000 0.998 427 G CA 0.324 45.442 45.100 0.031 0.000 0.621 427 G HN 1.266 nan 8.290 nan 0.000 0.519 428 T N -0.230 114.339 114.554 0.025 0.000 2.799 428 T HA 0.550 4.900 4.350 -0.000 0.000 0.296 428 T C 0.596 175.305 174.700 0.015 0.000 0.947 428 T CA 0.414 62.526 62.100 0.020 0.000 1.141 428 T CB 1.431 70.311 68.868 0.021 0.000 0.891 428 T HN 0.838 nan 8.240 nan 0.000 0.533 429 M N 3.813 123.421 119.600 0.013 0.000 2.245 429 M HA 0.480 4.960 4.480 -0.000 0.000 0.344 429 M C 0.167 176.463 176.300 -0.005 0.000 1.170 429 M CA -0.120 55.185 55.300 0.010 0.000 1.135 429 M CB -0.092 32.514 32.600 0.009 0.000 1.574 429 M HN 0.871 nan 8.290 nan 0.000 0.452 430 A N 6.959 129.772 122.820 -0.012 0.000 2.327 430 A HA 0.719 5.039 4.320 -0.000 0.000 0.283 430 A C -2.424 175.144 177.584 -0.027 0.000 1.127 430 A CA -1.429 50.590 52.037 -0.032 0.000 0.810 430 A CB -0.600 18.371 19.000 -0.049 0.000 1.066 430 A HN 0.729 nan 8.150 nan 0.000 0.492 431 P HA 0.127 nan 4.420 nan 0.000 0.272 431 P C -0.427 176.865 177.300 -0.014 0.000 1.230 431 P CA -0.332 62.752 63.100 -0.027 0.000 0.788 431 P CB 0.541 32.221 31.700 -0.034 0.000 0.949 432 K N 1.098 121.488 120.400 -0.016 0.000 2.276 432 K HA 0.009 4.329 4.320 -0.000 0.000 0.259 432 K C 0.041 176.655 176.600 0.024 0.000 1.001 432 K CA -0.183 56.106 56.287 0.003 0.000 0.927 432 K CB 0.076 32.560 32.500 -0.026 0.000 0.969 432 K HN 0.501 nan 8.250 nan 0.000 0.490 433 H N 1.214 120.251 119.070 -0.055 0.000 2.525 433 H HA 0.083 4.639 4.556 -0.000 0.000 0.339 433 H C 0.680 175.950 175.328 -0.096 0.000 1.109 433 H CA 0.079 56.040 56.048 -0.145 0.000 1.352 433 H CB 0.902 30.601 29.762 -0.105 0.000 1.461 433 H HN 0.802 nan 8.280 nan 0.000 0.533 434 H N 0.856 119.503 119.070 -0.705 0.000 2.492 434 H HA -0.007 4.549 4.556 -0.000 0.000 0.296 434 H C -0.348 174.775 175.328 -0.343 0.000 1.095 434 H CA 1.225 56.983 56.048 -0.482 0.000 1.281 434 H CB -0.299 29.204 29.762 -0.432 0.000 1.374 434 H HN 0.357 nan 8.280 nan 0.000 0.545 435 T N 2.939 117.382 114.554 -0.185 0.000 2.881 435 T HA 0.357 4.707 4.350 -0.000 0.000 0.290 435 T C -2.785 172.019 174.700 0.173 0.000 1.000 435 T CA -1.488 60.675 62.100 0.106 0.000 0.978 435 T CB 2.677 71.687 68.868 0.237 0.000 0.997 435 T HN 0.092 nan 8.240 nan 0.000 0.443 436 P HA 0.074 nan 4.420 nan 0.000 0.272 436 P C 0.227 177.612 177.300 0.143 0.000 1.240 436 P CA -0.544 62.634 63.100 0.130 0.000 0.791 436 P CB 1.118 32.854 31.700 0.061 0.000 0.978 437 W N 2.913 124.180 121.300 -0.055 0.000 2.332 437 W HA -0.225 4.435 4.660 -0.000 0.000 0.321 437 W C 2.040 178.421 176.519 -0.230 0.000 1.219 437 W CA 1.337 58.535 57.345 -0.245 0.000 1.277 437 W CB -1.121 28.094 29.460 -0.409 0.000 1.161 437 W HN 0.277 nan 8.180 nan 0.000 0.476 438 I N 1.212 121.665 120.570 -0.195 0.000 2.479 438 I HA -0.333 3.837 4.170 -0.000 0.000 0.258 438 I C 1.424 177.255 176.117 -0.475 0.000 1.165 438 I CA 2.325 63.369 61.300 -0.426 0.000 1.422 438 I CB -0.467 37.500 38.000 -0.056 0.000 1.087 438 I HN 0.074 nan 8.210 nan 0.000 0.441 439 D N 0.304 120.526 120.400 -0.298 0.000 2.423 439 D HA 0.250 4.890 4.640 -0.000 0.000 0.208 439 D C 1.018 177.216 176.300 -0.171 0.000 1.068 439 D CA 0.559 54.427 54.000 -0.220 0.000 0.860 439 D CB 0.169 40.906 40.800 -0.104 0.000 0.992 439 D HN 0.354 nan 8.370 nan 0.000 0.504 440 A N 1.537 124.278 122.820 -0.131 0.000 2.797 440 A HA 0.123 4.443 4.320 -0.000 0.000 0.296 440 A C 1.095 178.676 177.584 -0.004 0.000 1.580 440 A CA -0.103 51.986 52.037 0.086 0.000 1.277 440 A CB -0.349 18.910 19.000 0.432 0.000 1.101 440 A HN -0.006 nan 8.150 nan 0.000 0.562 441 L N 0.798 121.983 121.223 -0.064 0.000 2.179 441 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 441 L C 1.093 178.049 176.870 0.144 0.000 1.096 441 L CA 1.126 55.891 54.840 -0.124 0.000 0.779 441 L CB -0.441 41.488 42.059 -0.217 0.000 0.922 441 L HN 0.622 nan 8.230 nan 0.000 0.443 442 D N 0.156 120.676 120.400 0.200 0.000 2.348 442 D HA -0.005 4.635 4.640 -0.000 0.000 0.253 442 D C 0.205 176.728 176.300 0.372 0.000 1.161 442 D CA -0.008 54.151 54.000 0.265 0.000 0.876 442 D CB 1.330 42.256 40.800 0.211 0.000 1.160 442 D HN 0.241 nan 8.370 nan 0.000 0.459 443 D N 0.654 121.293 120.400 0.397 0.000 2.363 443 D HA -0.036 4.604 4.640 -0.000 0.000 0.214 443 D C 0.259 176.686 176.300 0.213 0.000 1.093 443 D CA -0.364 53.879 54.000 0.404 0.000 0.837 443 D CB -0.258 40.853 40.800 0.518 0.000 0.948 443 D HN 0.150 nan 8.370 nan 0.000 0.507 444 S N 0.257 116.083 115.700 0.209 0.000 2.584 444 S HA 0.157 4.627 4.470 -0.000 0.000 0.273 444 S C 1.377 176.084 174.600 0.177 0.000 1.311 444 S CA -0.928 57.376 58.200 0.172 0.000 1.034 444 S CB 1.679 64.981 63.200 0.169 0.000 0.939 444 S HN 0.079 nan 8.310 nan 0.000 0.513 445 L N 1.580 122.903 121.223 0.168 0.000 1.997 445 L HA -0.222 4.118 4.340 -0.000 0.000 0.227 445 L C 2.385 179.391 176.870 0.225 0.000 1.087 445 L CA 3.006 57.965 54.840 0.198 0.000 0.797 445 L CB -1.776 40.417 42.059 0.223 0.000 0.902 445 L HN 1.113 nan 8.230 nan 0.000 0.441 446 E N -0.147 120.169 120.200 0.194 0.000 2.164 446 E HA -0.315 4.035 4.350 -0.000 0.000 0.233 446 E C 1.889 178.601 176.600 0.188 0.000 1.073 446 E CA 2.948 59.450 56.400 0.170 0.000 0.941 446 E CB -0.581 29.207 29.700 0.146 0.000 0.820 446 E HN 0.623 nan 8.360 nan 0.000 0.486 447 A N -1.570 121.377 122.820 0.212 0.000 2.119 447 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 447 A C 2.031 179.838 177.584 0.372 0.000 1.153 447 A CA 1.297 53.482 52.037 0.247 0.000 0.692 447 A CB -0.618 18.526 19.000 0.239 0.000 0.799 447 A HN 0.594 nan 8.150 nan 0.000 0.458 448 Y N -0.514 119.900 120.300 0.190 0.000 2.448 448 Y HA 0.220 4.770 4.550 -0.000 0.000 0.289 448 Y C 1.629 177.633 175.900 0.174 0.000 1.114 448 Y CA 0.984 59.175 58.100 0.152 0.000 1.235 448 Y CB 0.139 38.537 38.460 -0.103 0.000 1.045 448 Y HN 0.167 nan 8.280 nan 0.000 0.554 449 L N -0.155 121.205 121.223 0.229 0.000 2.477 449 L HA 0.083 4.423 4.340 -0.000 0.000 0.220 449 L C 1.337 178.272 176.870 0.109 0.000 1.106 449 L CA 0.357 55.274 54.840 0.129 0.000 0.851 449 L CB -0.293 41.871 42.059 0.175 0.000 0.994 449 L HN 0.195 nan 8.230 nan 0.000 0.462 450 S N 0.000 115.781 115.700 0.136 0.000 2.498 450 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 450 S CA 0.000 58.242 58.200 0.070 0.000 1.107 450 S CB 0.000 63.230 63.200 0.050 0.000 0.593 450 S HN 0.000 nan 8.310 nan 0.000 0.517