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 2vq7_1_A 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 0.000 174.726 174.700 0.043 0.000 1.109 8 T CA 0.000 62.135 62.100 0.059 0.000 1.349 8 T CB 0.000 68.941 68.868 0.121 0.000 0.612 9 R N 3.702 124.259 120.500 0.095 0.000 2.574 9 R HA 0.731 5.071 4.340 0.000 0.000 0.288 9 R C -1.270 175.188 176.300 0.262 0.000 1.004 9 R CA -0.864 55.292 56.100 0.093 0.000 0.895 9 R CB 1.000 31.296 30.300 -0.006 0.000 1.191 9 R HN 0.563 nan 8.270 nan 0.000 0.444 10 I N 2.632 123.303 120.570 0.169 0.000 2.474 10 I HA 0.518 4.688 4.170 0.000 0.000 0.294 10 I C -0.116 175.951 176.117 -0.083 0.000 1.005 10 I CA -1.029 60.312 61.300 0.067 0.000 1.113 10 I CB 1.621 39.476 38.000 -0.242 0.000 1.289 10 I HN 0.710 nan 8.210 nan 0.000 0.436 11 A N 7.246 129.829 122.820 -0.395 0.000 2.303 11 A HA 0.835 5.155 4.320 0.000 0.000 0.320 11 A C -0.547 176.753 177.584 -0.473 0.000 1.192 11 A CA -0.430 51.140 52.037 -0.778 0.000 0.821 11 A CB 0.638 18.855 19.000 -1.305 0.000 1.188 11 A HN 0.614 nan 8.150 nan 0.000 0.492 12 I N 2.962 123.288 120.570 -0.406 0.000 2.362 12 I HA 0.253 4.423 4.170 0.000 0.000 0.289 12 I C -0.675 175.301 176.117 -0.235 0.000 0.994 12 I CA -0.222 60.901 61.300 -0.296 0.000 1.158 12 I CB 1.649 39.502 38.000 -0.246 0.000 1.315 12 I HN 0.505 nan 8.210 nan 0.000 0.451 13 L N 7.112 128.206 121.223 -0.215 0.000 2.288 13 L HA 0.713 5.053 4.340 0.000 0.000 0.283 13 L C 0.505 177.298 176.870 -0.127 0.000 1.072 13 L CA -0.418 54.315 54.840 -0.179 0.000 0.862 13 L CB 0.189 42.088 42.059 -0.266 0.000 1.245 13 L HN 0.887 nan 8.230 nan 0.000 0.432 14 G N 2.513 111.251 108.800 -0.103 0.000 2.674 14 G HA2 0.172 4.132 3.960 0.000 0.000 0.686 14 G HA3 0.172 4.132 3.960 0.000 0.000 0.686 14 G C -0.522 174.351 174.900 -0.045 0.000 1.195 14 G CA -0.346 44.710 45.100 -0.073 0.000 0.776 14 G HN 0.781 nan 8.290 nan 0.000 0.654 15 A N 0.944 123.774 122.820 0.016 0.000 2.959 15 A HA 0.817 5.137 4.320 0.000 0.000 0.280 15 A C 1.111 178.803 177.584 0.180 0.000 0.953 15 A CA 1.087 53.191 52.037 0.111 0.000 1.047 15 A CB -0.092 19.017 19.000 0.183 0.000 1.147 15 A HN 2.220 nan 8.150 nan 0.000 0.489 16 G N 0.091 108.949 108.800 0.096 0.000 2.508 16 G HA2 0.439 4.399 3.960 0.000 0.000 0.278 16 G HA3 0.439 4.399 3.960 0.000 0.000 0.278 16 G C -1.217 173.713 174.900 0.050 0.000 1.389 16 G CA -1.136 44.041 45.100 0.128 0.000 1.050 16 G HN 0.100 nan 8.290 nan 0.000 0.522 17 P HA -0.135 nan 4.420 nan 0.000 0.217 17 P C 2.188 179.467 177.300 -0.035 0.000 1.151 17 P CA 1.916 64.996 63.100 -0.033 0.000 0.849 17 P CB 0.153 31.900 31.700 0.077 0.000 0.787 18 S N -1.049 114.561 115.700 -0.150 0.000 2.357 18 S HA -0.050 4.420 4.470 0.000 0.000 0.221 18 S C 2.195 176.769 174.600 -0.044 0.000 1.031 18 S CA 1.480 59.602 58.200 -0.130 0.000 0.982 18 S CB -1.378 61.676 63.200 -0.245 0.000 0.853 18 S HN 0.260 nan 8.310 nan 0.000 0.458 19 G N 1.400 110.171 108.800 -0.049 0.000 2.418 19 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 19 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 19 G C 1.398 176.272 174.900 -0.043 0.000 1.158 19 G CA 0.766 45.837 45.100 -0.048 0.000 0.771 19 G HN 0.389 nan 8.290 nan 0.000 0.545 20 M N 0.885 120.457 119.600 -0.047 0.000 2.108 20 M HA -0.027 4.453 4.480 0.000 0.000 0.261 20 M C 3.027 179.249 176.300 -0.130 0.000 1.066 20 M CA 1.498 56.729 55.300 -0.115 0.000 1.107 20 M CB -0.233 32.222 32.600 -0.242 0.000 1.356 20 M HN 0.301 nan 8.290 nan 0.000 0.406 21 A N -0.478 122.302 122.820 -0.066 0.000 1.933 21 A HA -0.229 4.091 4.320 0.000 0.000 0.218 21 A C 2.008 179.572 177.584 -0.035 0.000 1.175 21 A CA 1.854 53.896 52.037 0.009 0.000 0.628 21 A CB -0.656 18.442 19.000 0.164 0.000 0.814 21 A HN 0.453 nan 8.150 nan 0.000 0.444 22 Q N -0.144 119.620 119.800 -0.059 0.000 2.079 22 Q HA -0.019 4.321 4.340 0.000 0.000 0.200 22 Q C 1.854 177.796 176.000 -0.096 0.000 0.974 22 Q CA 1.507 57.244 55.803 -0.111 0.000 0.840 22 Q CB -0.456 28.235 28.738 -0.079 0.000 0.898 22 Q HN 0.668 nan 8.270 nan 0.000 0.430 23 L N -0.246 120.933 121.223 -0.075 0.000 2.027 23 L HA -0.147 4.193 4.340 0.000 0.000 0.206 23 L C 2.504 179.306 176.870 -0.112 0.000 1.074 23 L CA 1.390 56.190 54.840 -0.066 0.000 0.745 23 L CB -0.430 41.618 42.059 -0.019 0.000 0.898 23 L HN 0.160 nan 8.230 nan 0.000 0.433 24 R N 0.856 121.259 120.500 -0.162 0.000 2.105 24 R HA -0.157 4.183 4.340 0.000 0.000 0.239 24 R C 2.165 178.224 176.300 -0.403 0.000 1.135 24 R CA 1.729 57.706 56.100 -0.205 0.000 0.967 24 R CB -0.711 29.483 30.300 -0.178 0.000 0.861 24 R HN 0.322 nan 8.270 nan 0.000 0.442 25 A N -0.362 122.030 122.820 -0.713 0.000 1.883 25 A HA -0.131 4.189 4.320 0.000 0.000 0.217 25 A C 2.124 179.164 177.584 -0.908 0.000 1.186 25 A CA 1.649 52.836 52.037 -1.417 0.000 0.624 25 A CB -0.863 17.277 19.000 -1.434 0.000 0.822 25 A HN 0.390 nan 8.150 nan 0.000 0.444 26 F N -0.189 119.444 119.950 -0.528 0.000 2.146 26 F HA -0.150 4.377 4.527 0.000 0.000 0.298 26 F C 2.674 178.294 175.800 -0.299 0.000 1.096 26 F CA 1.667 59.428 58.000 -0.399 0.000 1.275 26 F CB -0.347 38.422 39.000 -0.384 0.000 1.008 26 F HN 0.287 nan 8.300 nan 0.000 0.480 27 Q N 0.248 120.004 119.800 -0.074 0.000 2.124 27 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 27 Q C 2.223 178.178 176.000 -0.075 0.000 0.977 27 Q CA 1.862 57.641 55.803 -0.040 0.000 0.850 27 Q CB -0.306 28.425 28.738 -0.012 0.000 0.901 27 Q HN 0.319 nan 8.270 nan 0.000 0.429 28 S N 0.328 115.937 115.700 -0.152 0.000 2.382 28 S HA -0.101 4.369 4.470 0.000 0.000 0.228 28 S C 1.893 176.440 174.600 -0.088 0.000 1.027 28 S CA 1.064 59.205 58.200 -0.098 0.000 0.991 28 S CB -0.218 62.942 63.200 -0.067 0.000 0.823 28 S HN 0.567 nan 8.310 nan 0.000 0.469 29 A N 0.947 123.673 122.820 -0.157 0.000 1.897 29 A HA -0.115 4.205 4.320 0.000 0.000 0.215 29 A C 2.055 179.610 177.584 -0.048 0.000 1.181 29 A CA 1.437 53.407 52.037 -0.111 0.000 0.620 29 A CB -0.657 18.240 19.000 -0.172 0.000 0.821 29 A HN 0.545 nan 8.150 nan 0.000 0.443 30 Q N -0.548 119.232 119.800 -0.033 0.000 2.135 30 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 30 Q C 1.965 177.961 176.000 -0.007 0.000 0.981 30 Q CA 2.005 57.803 55.803 -0.009 0.000 0.856 30 Q CB -0.128 28.614 28.738 0.006 0.000 0.902 30 Q HN 0.671 nan 8.270 nan 0.000 0.425 31 E N 0.686 120.880 120.200 -0.010 0.000 2.150 31 E HA -0.147 4.203 4.350 0.000 0.000 0.193 31 E C 0.957 177.557 176.600 -0.000 0.000 0.985 31 E CA 1.301 57.699 56.400 -0.003 0.000 0.814 31 E CB 0.116 29.814 29.700 -0.003 0.000 0.752 31 E HN 0.238 nan 8.360 nan 0.000 0.466 32 K N -1.197 119.202 120.400 -0.002 0.000 2.458 32 K HA 0.204 4.524 4.320 0.000 0.000 0.194 32 K C 0.723 177.325 176.600 0.002 0.000 1.024 32 K CA 0.460 56.749 56.287 0.004 0.000 1.108 32 K CB 0.457 32.963 32.500 0.009 0.000 0.846 32 K HN 0.285 nan 8.250 nan 0.000 0.518 33 G N 0.561 109.360 108.800 -0.001 0.000 2.179 33 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 33 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 33 G C 0.166 175.065 174.900 -0.002 0.000 0.990 33 G CA -0.115 44.985 45.100 -0.000 0.000 0.646 33 G HN 0.423 nan 8.290 nan 0.000 0.517 34 A N 0.010 122.827 122.820 -0.006 0.000 2.351 34 A HA 0.657 4.977 4.320 0.000 0.000 0.257 34 A C 0.401 177.982 177.584 -0.004 0.000 1.087 34 A CA 0.153 52.186 52.037 -0.006 0.000 0.798 34 A CB 0.506 19.497 19.000 -0.014 0.000 1.033 34 A HN 0.429 nan 8.150 nan 0.000 0.488 35 E N 0.964 121.162 120.200 -0.003 0.000 2.194 35 E HA 0.409 4.759 4.350 0.000 0.000 0.284 35 E C -0.439 176.158 176.600 -0.006 0.000 1.035 35 E CA -0.204 56.193 56.400 -0.004 0.000 0.836 35 E CB 0.385 30.083 29.700 -0.003 0.000 1.070 35 E HN 0.567 nan 8.360 nan 0.000 0.401 36 I N 1.522 122.082 120.570 -0.016 0.000 2.707 36 I HA 0.613 4.783 4.170 0.000 0.000 0.309 36 I C -2.282 173.774 176.117 -0.102 0.000 1.001 36 I CA -2.589 58.691 61.300 -0.034 0.000 1.129 36 I CB 0.934 38.921 38.000 -0.021 0.000 1.308 36 I HN 0.298 nan 8.210 nan 0.000 0.466 37 P HA 0.111 nan 4.420 nan 0.000 0.271 37 P C -0.926 176.218 177.300 -0.261 0.000 1.244 37 P CA -0.259 62.719 63.100 -0.203 0.000 0.793 37 P CB 0.341 31.876 31.700 -0.276 0.000 0.984 38 E N 0.396 120.491 120.200 -0.174 0.000 2.354 38 E HA 0.256 4.606 4.350 0.000 0.000 0.269 38 E C -0.434 176.014 176.600 -0.254 0.000 1.036 38 E CA -0.173 56.132 56.400 -0.157 0.000 0.876 38 E CB 0.493 30.154 29.700 -0.066 0.000 1.009 38 E HN 0.317 nan 8.360 nan 0.000 0.416 39 L N 1.841 122.866 121.223 -0.330 0.000 2.341 39 L HA 0.493 4.833 4.340 0.000 0.000 0.278 39 L C -0.559 176.190 176.870 -0.203 0.000 1.005 39 L CA -1.035 53.544 54.840 -0.435 0.000 0.818 39 L CB 1.770 43.301 42.059 -0.879 0.000 1.259 39 L HN 0.146 nan 8.230 nan 0.000 0.418 40 V N 1.725 121.531 119.914 -0.181 0.000 2.588 40 V HA 0.389 4.509 4.120 0.000 0.000 0.304 40 V C -0.667 175.085 176.094 -0.570 0.000 1.042 40 V CA -0.606 61.519 62.300 -0.292 0.000 0.877 40 V CB 2.141 33.861 31.823 -0.172 0.000 0.996 40 V HN 0.927 nan 8.190 nan 0.000 0.425 41 C N 6.314 125.267 119.300 -0.579 0.000 2.408 41 C HA 0.803 5.263 4.460 0.000 0.000 0.321 41 C C -0.824 173.788 174.990 -0.629 0.000 1.245 41 C CA -0.624 58.076 59.018 -0.531 0.000 1.523 41 C CB -0.012 27.547 27.740 -0.303 0.000 2.178 41 C HN 0.685 nan 8.230 nan 0.000 0.488 42 F N 3.960 123.762 119.950 -0.247 0.000 2.436 42 F HA 0.628 5.155 4.527 0.000 0.000 0.340 42 F C 0.209 175.870 175.800 -0.231 0.000 1.113 42 F CA -0.219 57.641 58.000 -0.234 0.000 1.022 42 F CB 1.490 40.347 39.000 -0.238 0.000 1.128 42 F HN 0.623 nan 8.300 nan 0.000 0.466 43 E N 2.101 122.280 120.200 -0.035 0.000 2.292 43 E HA 0.329 4.679 4.350 0.000 0.000 0.272 43 E C -0.181 176.463 176.600 0.073 0.000 0.881 43 E CA -0.809 55.578 56.400 -0.022 0.000 0.754 43 E CB 1.508 31.165 29.700 -0.071 0.000 1.201 43 E HN 0.586 nan 8.360 nan 0.000 0.425 44 K N 2.555 122.997 120.400 0.069 0.000 2.314 44 K HA 0.164 4.484 4.320 0.000 0.000 0.198 44 K C 0.403 177.084 176.600 0.135 0.000 1.045 44 K CA 0.172 56.522 56.287 0.106 0.000 0.988 44 K CB 0.227 32.774 32.500 0.079 0.000 0.783 44 K HN 0.435 nan 8.250 nan 0.000 0.484 45 Q N 0.250 120.137 119.800 0.145 0.000 2.500 45 Q HA 0.223 4.563 4.340 0.000 0.000 0.215 45 Q C 0.801 176.932 176.000 0.218 0.000 1.062 45 Q CA 0.036 55.930 55.803 0.151 0.000 0.996 45 Q CB 0.886 29.711 28.738 0.145 0.000 1.239 45 Q HN 0.359 nan 8.270 nan 0.000 0.578 46 A N 0.387 123.272 122.820 0.107 0.000 2.178 46 A HA 0.020 4.340 4.320 0.000 0.000 0.211 46 A C 0.032 177.449 177.584 -0.279 0.000 1.157 46 A CA 0.613 52.653 52.037 0.006 0.000 0.780 46 A CB 0.308 19.300 19.000 -0.013 0.000 0.828 46 A HN 0.645 nan 8.150 nan 0.000 0.476 47 D N -2.160 118.158 120.400 -0.136 0.000 2.583 47 D HA 0.461 5.101 4.640 0.000 0.000 0.248 47 D C -0.929 175.545 176.300 0.289 0.000 1.209 47 D CA -0.585 53.247 54.000 -0.279 0.000 0.848 47 D CB 0.889 41.717 40.800 0.047 0.000 1.431 47 D HN 0.159 nan 8.370 nan 0.000 0.436 48 W N 1.057 122.529 121.300 0.285 0.000 2.166 48 W HA 0.639 5.299 4.660 0.000 0.000 0.364 48 W C 0.775 177.586 176.519 0.487 0.000 1.344 48 W CA -0.565 57.036 57.345 0.427 0.000 1.471 48 W CB -0.726 28.966 29.460 0.387 0.000 1.220 48 W HN 0.687 nan 8.180 nan 0.000 0.666 49 G N -1.296 107.869 108.800 0.608 0.000 2.336 49 G HA2 0.286 4.246 3.960 0.000 0.000 0.194 49 G HA3 0.286 4.246 3.960 0.000 0.000 0.194 49 G C 1.011 176.200 174.900 0.482 0.000 0.999 49 G CA 0.651 46.103 45.100 0.587 0.000 0.669 49 G HN 2.046 nan 8.290 nan 0.000 0.482 50 G N 0.382 109.393 108.800 0.352 0.000 2.561 50 G HA2 -0.312 3.648 3.960 0.000 0.000 0.289 50 G HA3 -0.312 3.648 3.960 0.000 0.000 0.289 50 G C 1.108 176.183 174.900 0.293 0.000 1.169 50 G CA 1.304 46.567 45.100 0.271 0.000 0.980 50 G HN 0.993 nan 8.290 nan 0.000 0.550 51 Q N -0.323 119.639 119.800 0.271 0.000 2.152 51 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 51 Q C 2.481 178.397 176.000 -0.140 0.000 0.985 51 Q CA 2.700 58.502 55.803 -0.001 0.000 0.863 51 Q CB -0.241 28.366 28.738 -0.219 0.000 0.904 51 Q HN 0.744 nan 8.270 nan 0.000 0.422 52 W N 1.080 122.446 121.300 0.111 0.000 2.825 52 W HA -0.026 4.634 4.660 0.000 0.000 0.243 52 W C 0.747 177.038 176.519 -0.379 0.000 1.293 52 W CA -0.163 57.200 57.345 0.030 0.000 1.403 52 W CB -0.222 29.388 29.460 0.250 0.000 1.134 52 W HN 0.035 nan 8.180 nan 0.000 0.666 53 N N 0.980 119.566 118.700 -0.190 0.000 2.521 53 N HA -0.032 4.708 4.740 0.000 0.000 0.236 53 N C -0.817 174.525 175.510 -0.280 0.000 1.067 53 N CA -0.706 52.048 53.050 -0.494 0.000 0.939 53 N CB -0.220 38.204 38.487 -0.106 0.000 1.201 53 N HN 0.038 nan 8.380 nan 0.000 0.511 54 Y N 2.905 122.949 120.300 -0.427 0.000 2.578 54 Y HA 0.287 4.837 4.550 0.000 0.000 0.339 54 Y C 0.377 176.176 175.900 -0.169 0.000 1.231 54 Y CA 0.567 58.522 58.100 -0.241 0.000 1.461 54 Y CB 0.645 38.987 38.460 -0.197 0.000 1.323 54 Y HN 0.408 nan 8.280 nan 0.000 0.590 55 T N 6.824 120.717 114.554 -1.103 0.000 2.956 55 T HA 0.181 4.531 4.350 0.000 0.000 0.312 55 T C 0.178 174.275 174.700 -1.004 0.000 1.151 55 T CA -0.533 61.071 62.100 -0.827 0.000 1.024 55 T CB 0.246 68.783 68.868 -0.551 0.000 1.140 55 T HN 0.839 nan 8.240 nan 0.000 0.473 56 W N 4.340 125.339 121.300 -0.500 0.000 2.905 56 W HA 0.218 4.878 4.660 0.000 0.000 0.251 56 W C 0.326 176.721 176.519 -0.206 0.000 1.305 56 W CA -0.582 56.597 57.345 -0.277 0.000 1.465 56 W CB -0.553 28.852 29.460 -0.091 0.000 1.122 56 W HN 0.442 nan 8.180 nan 0.000 0.659 57 R N 1.288 121.184 120.500 -1.007 0.000 2.707 57 R HA 0.413 4.753 4.340 0.000 0.000 0.270 57 R C -0.409 175.641 176.300 -0.417 0.000 1.083 57 R CA 0.386 55.925 56.100 -0.935 0.000 1.182 57 R CB 0.568 30.230 30.300 -1.062 0.000 1.084 57 R HN -0.266 nan 8.270 nan 0.000 0.528 58 T N -0.657 113.731 114.554 -0.276 0.000 3.041 58 T HA 0.438 4.788 4.350 0.000 0.000 0.321 58 T C 0.391 175.047 174.700 -0.073 0.000 1.184 58 T CA 0.378 62.394 62.100 -0.140 0.000 1.050 58 T CB 1.726 70.563 68.868 -0.052 0.000 1.159 58 T HN 0.851 nan 8.240 nan 0.000 0.469 59 G N 3.025 111.819 108.800 -0.010 0.000 3.879 59 G HA2 -0.212 3.748 3.960 0.000 0.000 0.318 59 G HA3 -0.212 3.748 3.960 0.000 0.000 0.318 59 G C -0.793 174.124 174.900 0.029 0.000 1.344 59 G CA 0.317 45.442 45.100 0.042 0.000 1.024 59 G HN 0.724 nan 8.290 nan 0.000 0.681 60 L N 2.865 124.081 121.223 -0.012 0.000 2.346 60 L HA 0.613 4.953 4.340 0.000 0.000 0.274 60 L C 0.364 177.185 176.870 -0.082 0.000 1.007 60 L CA -0.513 54.312 54.840 -0.024 0.000 0.818 60 L CB 1.585 43.638 42.059 -0.010 0.000 1.284 60 L HN 0.822 nan 8.230 nan 0.000 0.424 61 D N 1.644 121.988 120.400 -0.093 0.000 2.440 61 D HA 0.019 4.659 4.640 0.000 0.000 0.269 61 D C 0.896 177.113 176.300 -0.137 0.000 1.249 61 D CA -0.189 53.720 54.000 -0.152 0.000 1.055 61 D CB 0.330 41.051 40.800 -0.131 0.000 1.104 61 D HN 0.623 nan 8.370 nan 0.000 0.561 62 E N -0.122 119.994 120.200 -0.140 0.000 2.333 62 E HA -0.237 4.113 4.350 0.000 0.000 0.198 62 E C 0.270 176.799 176.600 -0.119 0.000 1.007 62 E CA 1.058 57.403 56.400 -0.092 0.000 0.845 62 E CB -0.692 28.979 29.700 -0.049 0.000 0.766 62 E HN 0.581 nan 8.360 nan 0.000 0.507 63 N N -0.280 118.297 118.700 -0.204 0.000 2.205 63 N HA 0.195 4.935 4.740 0.000 0.000 0.201 63 N C 0.826 176.169 175.510 -0.278 0.000 1.128 63 N CA 0.342 53.169 53.050 -0.372 0.000 0.867 63 N CB 1.196 39.142 38.487 -0.902 0.000 0.996 63 N HN 0.335 nan 8.380 nan 0.000 0.503 64 G N 0.549 109.261 108.800 -0.146 0.000 2.175 64 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 64 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 64 G C -0.266 174.615 174.900 -0.032 0.000 0.982 64 G CA -0.249 44.811 45.100 -0.066 0.000 0.641 64 G HN 0.195 nan 8.290 nan 0.000 0.527 65 E N 1.683 121.854 120.200 -0.049 0.000 2.354 65 E HA 0.349 4.699 4.350 0.000 0.000 0.269 65 E C -2.253 174.370 176.600 0.039 0.000 1.036 65 E CA -2.061 54.355 56.400 0.027 0.000 0.876 65 E CB 0.493 30.223 29.700 0.049 0.000 1.009 65 E HN 0.189 nan 8.360 nan 0.000 0.416 66 P HA -0.084 nan 4.420 nan 0.000 0.261 66 P C 0.011 177.377 177.300 0.112 0.000 1.173 66 P CA 0.183 63.340 63.100 0.094 0.000 0.760 66 P CB 0.259 32.030 31.700 0.118 0.000 0.783 67 V N 3.851 123.823 119.914 0.097 0.000 2.599 67 V HA -0.114 4.006 4.120 0.000 0.000 0.300 67 V C 1.954 178.165 176.094 0.194 0.000 1.034 67 V CA 0.748 63.090 62.300 0.070 0.000 1.115 67 V CB -0.058 31.739 31.823 -0.043 0.000 0.934 67 V HN 0.693 nan 8.190 nan 0.000 0.485 68 H N 3.157 122.270 119.070 0.072 0.000 2.344 68 H HA 0.078 4.634 4.556 0.000 0.000 0.307 68 H C 1.715 177.140 175.328 0.162 0.000 1.057 68 H CA 1.425 57.548 56.048 0.124 0.000 1.373 68 H CB 0.217 30.024 29.762 0.074 0.000 1.421 68 H HN 0.647 nan 8.280 nan 0.000 0.532 69 S N -0.363 115.373 115.700 0.059 0.000 2.549 69 S HA 0.045 4.515 4.470 0.000 0.000 0.283 69 S C 0.762 175.302 174.600 -0.100 0.000 1.320 69 S CA 0.084 58.259 58.200 -0.041 0.000 1.058 69 S CB 0.619 63.771 63.200 -0.080 0.000 0.882 69 S HN 0.475 nan 8.310 nan 0.000 0.498 70 S N 4.491 120.168 115.700 -0.039 0.000 2.577 70 S HA 0.252 4.722 4.470 0.000 0.000 0.219 70 S C 0.463 175.101 174.600 0.063 0.000 0.962 70 S CA -0.182 58.064 58.200 0.075 0.000 0.921 70 S CB -0.121 63.233 63.200 0.257 0.000 0.789 70 S HN 0.682 nan 8.310 nan 0.000 0.497 71 M N 1.953 121.519 119.600 -0.058 0.000 2.255 71 M HA 0.359 4.839 4.480 0.000 0.000 0.336 71 M C -0.480 175.898 176.300 0.131 0.000 1.135 71 M CA -0.316 54.909 55.300 -0.125 0.000 1.145 71 M CB 0.704 33.171 32.600 -0.222 0.000 1.473 71 M HN 0.314 nan 8.290 nan 0.000 0.462 72 Y N -1.471 118.970 120.300 0.236 0.000 2.633 72 Y HA 0.674 5.224 4.550 0.000 0.000 0.339 72 Y C -0.326 175.551 175.900 -0.037 0.000 1.045 72 Y CA -1.777 56.461 58.100 0.229 0.000 1.098 72 Y CB 0.462 39.087 38.460 0.275 0.000 1.296 72 Y HN 0.395 nan 8.280 nan 0.000 0.494 73 R N 0.869 121.288 120.500 -0.136 0.000 2.640 73 R HA -0.041 4.299 4.340 0.000 0.000 0.270 73 R C -0.828 175.247 176.300 -0.374 0.000 1.024 73 R CA 0.481 56.151 56.100 -0.716 0.000 1.085 73 R CB -0.765 28.727 30.300 -1.346 0.000 0.963 73 R HN 1.058 nan 8.270 nan 0.000 0.426 74 Y N -2.883 117.497 120.300 0.134 0.000 4.936 74 Y HA -0.274 4.276 4.550 0.000 0.000 0.260 74 Y C 0.511 176.729 175.900 0.531 0.000 0.928 74 Y CA -0.001 58.293 58.100 0.324 0.000 1.869 74 Y CB -2.323 36.243 38.460 0.177 0.000 1.344 74 Y HN 0.582 nan 8.280 nan 0.000 0.521 75 L N 1.010 122.515 121.223 0.470 0.000 2.455 75 L HA 0.273 4.613 4.340 0.000 0.000 0.272 75 L C -0.084 177.166 176.870 0.634 0.000 1.174 75 L CA 0.167 55.230 54.840 0.372 0.000 0.869 75 L CB 0.261 42.183 42.059 -0.228 0.000 1.130 75 L HN 0.183 nan 8.230 nan 0.000 0.474 76 W N 2.768 124.234 121.300 0.277 0.000 2.820 76 W HA 0.392 5.052 4.660 0.000 0.000 0.350 76 W C 0.113 176.794 176.519 0.269 0.000 1.116 76 W CA -1.145 56.358 57.345 0.263 0.000 1.146 76 W CB 1.186 30.835 29.460 0.314 0.000 1.433 76 W HN 0.451 nan 8.180 nan 0.000 0.561 77 S N 1.231 117.226 115.700 0.493 0.000 2.642 77 S HA -0.136 4.334 4.470 0.000 0.000 0.308 77 S C 0.938 175.836 174.600 0.496 0.000 1.255 77 S CA 0.829 59.272 58.200 0.405 0.000 1.057 77 S CB -0.108 63.213 63.200 0.202 0.000 0.785 77 S HN 0.584 nan 8.310 nan 0.000 0.500 78 N N 3.127 122.058 118.700 0.385 0.000 2.236 78 N HA 0.260 5.000 4.740 0.000 0.000 0.196 78 N C 0.520 176.351 175.510 0.535 0.000 1.114 78 N CA -0.333 53.038 53.050 0.534 0.000 0.859 78 N CB 0.341 39.082 38.487 0.423 0.000 0.982 78 N HN 0.515 nan 8.380 nan 0.000 0.493 79 G N 0.444 109.301 108.800 0.096 0.000 2.714 79 G HA2 0.490 4.450 3.960 0.000 0.000 0.292 79 G HA3 0.490 4.450 3.960 0.000 0.000 0.292 79 G C -3.081 171.431 174.900 -0.646 0.000 1.308 79 G CA -1.763 43.028 45.100 -0.514 0.000 0.964 79 G HN -0.107 nan 8.290 nan 0.000 0.484 80 P HA 0.108 nan 4.420 nan 0.000 0.266 80 P C 0.832 177.694 177.300 -0.729 0.000 1.215 80 P CA -0.121 62.373 63.100 -1.011 0.000 0.763 80 P CB 1.188 32.175 31.700 -1.188 0.000 0.806 81 K N 3.969 123.990 120.400 -0.632 0.000 2.127 81 K HA -0.266 4.054 4.320 0.000 0.000 0.212 81 K C 1.317 177.704 176.600 -0.355 0.000 1.050 81 K CA 1.767 57.742 56.287 -0.521 0.000 0.929 81 K CB 0.054 32.120 32.500 -0.725 0.000 0.715 81 K HN 0.480 nan 8.250 nan 0.000 0.457 82 E N -0.364 119.617 120.200 -0.365 0.000 2.418 82 E HA -0.118 4.232 4.350 0.000 0.000 0.197 82 E C 1.766 178.195 176.600 -0.286 0.000 1.026 82 E CA 0.650 56.918 56.400 -0.221 0.000 0.862 82 E CB -0.457 29.149 29.700 -0.156 0.000 0.799 82 E HN 0.361 nan 8.360 nan 0.000 0.518 83 C N 1.463 120.469 119.300 -0.489 0.000 2.562 83 C HA 0.135 4.595 4.460 0.000 0.000 0.266 83 C C 1.916 176.711 174.990 -0.324 0.000 1.382 83 C CA -0.088 58.591 59.018 -0.565 0.000 1.742 83 C CB -0.823 26.216 27.740 -1.169 0.000 1.812 83 C HN 0.489 nan 8.230 nan 0.000 0.559 84 L N -1.084 119.972 121.223 -0.278 0.000 3.229 84 L HA 0.431 4.771 4.340 0.000 0.000 0.286 84 L C 0.182 176.965 176.870 -0.146 0.000 1.239 84 L CA 0.218 54.907 54.840 -0.252 0.000 1.035 84 L CB -0.751 40.962 42.059 -0.576 0.000 1.408 84 L HN 0.176 nan 8.230 nan 0.000 0.593 85 E N 1.530 121.670 120.200 -0.100 0.000 2.392 85 E HA 0.203 4.553 4.350 0.000 0.000 0.264 85 E C -0.888 175.610 176.600 -0.169 0.000 1.024 85 E CA -0.579 55.730 56.400 -0.151 0.000 0.903 85 E CB 0.647 30.336 29.700 -0.018 0.000 0.963 85 E HN 0.231 nan 8.360 nan 0.000 0.432 86 F N 2.470 122.434 119.950 0.023 0.000 2.538 86 F HA 0.132 4.659 4.527 0.000 0.000 0.371 86 F C 1.280 176.991 175.800 -0.147 0.000 1.087 86 F CA 0.088 58.074 58.000 -0.024 0.000 1.250 86 F CB 0.719 39.709 39.000 -0.015 0.000 1.110 86 F HN 0.629 nan 8.300 nan 0.000 0.570 87 A N 2.086 124.875 122.820 -0.052 0.000 2.067 87 A HA -0.137 4.183 4.320 0.000 0.000 0.219 87 A C 1.722 179.162 177.584 -0.241 0.000 1.158 87 A CA 1.565 53.433 52.037 -0.281 0.000 0.661 87 A CB -0.626 18.075 19.000 -0.497 0.000 0.801 87 A HN 0.764 nan 8.150 nan 0.000 0.452 88 D N -3.427 116.864 120.400 -0.181 0.000 2.363 88 D HA 0.079 4.719 4.640 0.000 0.000 0.214 88 D C -0.359 175.983 176.300 0.071 0.000 1.093 88 D CA -0.147 53.786 54.000 -0.111 0.000 0.837 88 D CB -0.096 40.619 40.800 -0.142 0.000 0.948 88 D HN 0.346 nan 8.370 nan 0.000 0.507 89 Y N 1.245 121.519 120.300 -0.043 0.000 2.265 89 Y HA 0.225 4.775 4.550 0.000 0.000 0.324 89 Y C -0.733 175.217 175.900 0.083 0.000 1.197 89 Y CA -0.837 57.251 58.100 -0.021 0.000 1.318 89 Y CB 0.401 38.770 38.460 -0.152 0.000 1.223 89 Y HN -0.052 nan 8.280 nan 0.000 0.419 90 T N 0.273 114.703 114.554 -0.207 0.000 2.874 90 T HA 0.274 4.624 4.350 0.000 0.000 0.281 90 T C 0.947 175.578 174.700 -0.115 0.000 0.994 90 T CA -0.267 61.768 62.100 -0.109 0.000 1.015 90 T CB 0.716 69.558 68.868 -0.044 0.000 1.028 90 T HN 0.388 nan 8.240 nan 0.000 0.523 91 F N 0.598 120.583 119.950 0.059 0.000 2.171 91 F HA -0.015 4.512 4.527 0.000 0.000 0.300 91 F C 2.271 178.161 175.800 0.150 0.000 1.090 91 F CA 1.311 59.369 58.000 0.097 0.000 1.293 91 F CB -0.634 38.354 39.000 -0.020 0.000 1.013 91 F HN 0.545 nan 8.300 nan 0.000 0.486 92 D N 0.039 120.568 120.400 0.214 0.000 2.104 92 D HA -0.209 4.431 4.640 0.000 0.000 0.194 92 D C 2.179 178.506 176.300 0.044 0.000 0.994 92 D CA 1.380 55.456 54.000 0.126 0.000 0.830 92 D CB -0.504 40.338 40.800 0.071 0.000 0.959 92 D HN 0.380 nan 8.370 nan 0.000 0.452 93 E N -0.619 119.541 120.200 -0.068 0.000 2.085 93 E HA -0.251 4.099 4.350 0.000 0.000 0.194 93 E C 2.015 178.500 176.600 -0.191 0.000 0.994 93 E CA 1.118 57.418 56.400 -0.166 0.000 0.801 93 E CB 0.021 29.532 29.700 -0.316 0.000 0.743 93 E HN 0.358 nan 8.360 nan 0.000 0.453 94 H N -1.364 117.498 119.070 -0.346 0.000 2.343 94 H HA -0.042 4.514 4.556 0.000 0.000 0.303 94 H C 1.348 176.510 175.328 -0.276 0.000 1.068 94 H CA 1.941 57.777 56.048 -0.352 0.000 1.359 94 H CB -0.062 29.462 29.762 -0.397 0.000 1.402 94 H HN 0.140 nan 8.280 nan 0.000 0.515 95 F N -0.792 119.183 119.950 0.041 0.000 2.698 95 F HA 0.251 4.778 4.527 0.000 0.000 0.295 95 F C 2.207 178.001 175.800 -0.010 0.000 1.124 95 F CA 0.760 58.766 58.000 0.010 0.000 1.426 95 F CB 0.231 39.322 39.000 0.152 0.000 1.120 95 F HN 0.428 nan 8.300 nan 0.000 0.583 96 G N 0.749 109.637 108.800 0.147 0.000 2.184 96 G HA2 -0.329 3.631 3.960 0.000 0.000 0.264 96 G HA3 -0.329 3.631 3.960 0.000 0.000 0.264 96 G C 0.155 175.110 174.900 0.092 0.000 0.975 96 G CA 0.736 45.886 45.100 0.084 0.000 0.642 96 G HN 0.493 nan 8.290 nan 0.000 0.536 97 K N -0.738 119.741 120.400 0.130 0.000 2.536 97 K HA 0.694 5.014 4.320 0.000 0.000 0.269 97 K C -3.322 173.323 176.600 0.075 0.000 0.965 97 K CA -2.202 54.133 56.287 0.080 0.000 0.860 97 K CB 1.374 33.908 32.500 0.056 0.000 1.423 97 K HN -0.001 nan 8.250 nan 0.000 0.438 98 P HA 0.292 nan 4.420 nan 0.000 0.275 98 P C -0.736 176.531 177.300 -0.055 0.000 1.228 98 P CA -0.524 62.576 63.100 -0.000 0.000 0.786 98 P CB 0.415 32.110 31.700 -0.007 0.000 0.927 99 I N -1.612 118.887 120.570 -0.117 0.000 3.002 99 I HA 0.854 5.024 4.170 0.000 0.000 0.310 99 I C -0.047 175.972 176.117 -0.163 0.000 1.087 99 I CA -1.681 59.513 61.300 -0.178 0.000 1.017 99 I CB 1.884 39.718 38.000 -0.276 0.000 1.226 99 I HN 0.269 nan 8.210 nan 0.000 0.443 100 A N 2.192 124.933 122.820 -0.131 0.000 2.275 100 A HA 0.332 4.652 4.320 0.000 0.000 0.276 100 A C 1.014 178.546 177.584 -0.086 0.000 1.232 100 A CA 0.283 52.286 52.037 -0.057 0.000 0.814 100 A CB -0.156 18.843 19.000 -0.001 0.000 1.145 100 A HN 0.827 nan 8.150 nan 0.000 0.508 101 S N -2.065 113.637 115.700 0.003 0.000 2.511 101 S HA 0.196 4.666 4.470 0.000 0.000 0.214 101 S C -0.726 173.668 174.600 -0.343 0.000 0.997 101 S CA 0.425 58.534 58.200 -0.151 0.000 0.908 101 S CB -0.137 63.075 63.200 0.019 0.000 0.803 101 S HN 0.504 nan 8.310 nan 0.000 0.504 102 Y N 1.669 121.980 120.300 0.019 0.000 2.658 102 Y HA 0.391 4.941 4.550 0.000 0.000 0.362 102 Y C -2.946 172.882 175.900 -0.120 0.000 1.017 102 Y CA -2.747 55.393 58.100 0.065 0.000 1.134 102 Y CB 0.451 39.071 38.460 0.265 0.000 1.144 102 Y HN 0.050 nan 8.280 nan 0.000 0.655 103 P HA 0.153 nan 4.420 nan 0.000 0.275 103 P C -2.523 174.395 177.300 -0.636 0.000 1.228 103 P CA -1.371 61.248 63.100 -0.801 0.000 0.786 103 P CB 0.577 31.907 31.700 -0.618 0.000 0.927 104 P HA 0.087 nan 4.420 nan 0.000 0.271 104 P C 1.197 178.453 177.300 -0.074 0.000 1.233 104 P CA -0.245 62.498 63.100 -0.595 0.000 0.789 104 P CB 0.468 31.753 31.700 -0.692 0.000 0.951 105 R N 1.662 122.264 120.500 0.170 0.000 2.136 105 R HA -0.277 4.063 4.340 0.000 0.000 0.242 105 R C 1.854 178.394 176.300 0.401 0.000 1.131 105 R CA 2.285 58.614 56.100 0.381 0.000 0.937 105 R CB -0.633 29.793 30.300 0.209 0.000 0.863 105 R HN 0.552 nan 8.270 nan 0.000 0.435 106 E N -0.466 119.894 120.200 0.266 0.000 2.160 106 E HA -0.163 4.187 4.350 0.000 0.000 0.195 106 E C 1.906 178.736 176.600 0.384 0.000 0.991 106 E CA 1.467 58.095 56.400 0.380 0.000 0.810 106 E CB 0.159 30.029 29.700 0.284 0.000 0.742 106 E HN 0.256 nan 8.360 nan 0.000 0.466 107 V N 0.976 121.011 119.914 0.202 0.000 2.283 107 V HA -0.247 3.873 4.120 0.000 0.000 0.243 107 V C 2.389 178.694 176.094 0.351 0.000 1.039 107 V CA 1.346 63.775 62.300 0.214 0.000 1.016 107 V CB -0.430 31.298 31.823 -0.158 0.000 0.650 107 V HN 0.331 nan 8.190 nan 0.000 0.449 108 L N -1.443 119.925 121.223 0.242 0.000 2.083 108 L HA -0.203 4.137 4.340 0.000 0.000 0.209 108 L C 2.367 179.355 176.870 0.196 0.000 1.083 108 L CA 1.904 56.864 54.840 0.201 0.000 0.752 108 L CB -0.562 41.445 42.059 -0.087 0.000 0.899 108 L HN 0.539 nan 8.230 nan 0.000 0.433 109 W N 1.807 123.180 121.300 0.122 0.000 2.335 109 W HA -0.276 4.384 4.660 0.000 0.000 0.311 109 W C 2.213 178.776 176.519 0.073 0.000 1.213 109 W CA 1.922 59.345 57.345 0.130 0.000 1.274 109 W CB -0.487 29.137 29.460 0.275 0.000 1.148 109 W HN 0.234 nan 8.180 nan 0.000 0.498 110 D N -1.808 118.680 120.400 0.147 0.000 2.123 110 D HA -0.321 4.319 4.640 0.000 0.000 0.196 110 D C 2.117 178.302 176.300 -0.191 0.000 0.992 110 D CA 1.921 55.909 54.000 -0.019 0.000 0.833 110 D CB -0.600 40.358 40.800 0.263 0.000 0.954 110 D HN 0.229 nan 8.370 nan 0.000 0.455 111 Y N 1.347 121.470 120.300 -0.295 0.000 2.114 111 Y HA -0.140 4.410 4.550 0.000 0.000 0.284 111 Y C 2.067 177.704 175.900 -0.438 0.000 1.143 111 Y CA 2.044 59.756 58.100 -0.647 0.000 1.135 111 Y CB -0.683 37.678 38.460 -0.165 0.000 0.980 111 Y HN 0.183 nan 8.280 nan 0.000 0.499 112 I N -1.334 118.991 120.570 -0.409 0.000 2.361 112 I HA -0.195 3.975 4.170 0.000 0.000 0.251 112 I C 2.141 177.879 176.117 -0.631 0.000 1.133 112 I CA 1.694 62.700 61.300 -0.490 0.000 1.413 112 I CB -0.561 37.144 38.000 -0.491 0.000 1.073 112 I HN 0.050 nan 8.210 nan 0.000 0.424 113 K N 1.635 121.655 120.400 -0.634 0.000 2.057 113 K HA -0.033 4.287 4.320 0.000 0.000 0.207 113 K C 2.274 178.535 176.600 -0.564 0.000 1.049 113 K CA 1.512 57.356 56.287 -0.739 0.000 0.931 113 K CB -0.561 31.578 32.500 -0.603 0.000 0.714 113 K HN 0.564 nan 8.250 nan 0.000 0.440 114 G N 1.063 109.592 108.800 -0.451 0.000 2.469 114 G HA2 -0.320 3.640 3.960 0.000 0.000 0.219 114 G HA3 -0.320 3.640 3.960 0.000 0.000 0.219 114 G C 1.461 176.000 174.900 -0.601 0.000 1.150 114 G CA 0.958 45.901 45.100 -0.262 0.000 0.763 114 G HN 0.250 nan 8.290 nan 0.000 0.561 115 R N 0.198 120.066 120.500 -1.052 0.000 2.073 115 R HA -0.067 4.273 4.340 0.000 0.000 0.234 115 R C 2.772 178.600 176.300 -0.788 0.000 1.134 115 R CA 1.926 57.188 56.100 -1.397 0.000 0.952 115 R CB -0.361 29.069 30.300 -1.450 0.000 0.850 115 R HN 0.370 nan 8.270 nan 0.000 0.433 116 V N -1.754 117.739 119.914 -0.702 0.000 2.809 116 V HA -0.049 4.071 4.120 0.000 0.000 0.256 116 V C 1.594 177.570 176.094 -0.197 0.000 1.080 116 V CA 1.466 63.463 62.300 -0.506 0.000 1.102 116 V CB -0.414 30.942 31.823 -0.778 0.000 0.705 116 V HN 0.281 nan 8.190 nan 0.000 0.475 117 E N 0.962 121.052 120.200 -0.184 0.000 2.047 117 E HA -0.183 4.167 4.350 0.000 0.000 0.191 117 E C 2.259 178.835 176.600 -0.041 0.000 0.987 117 E CA 1.433 57.847 56.400 0.022 0.000 0.799 117 E CB -0.229 29.485 29.700 0.023 0.000 0.752 117 E HN 0.629 nan 8.360 nan 0.000 0.449 118 K N 0.723 121.040 120.400 -0.137 0.000 2.103 118 K HA -0.139 4.181 4.320 0.000 0.000 0.207 118 K C 2.005 178.549 176.600 -0.092 0.000 1.048 118 K CA 1.261 57.485 56.287 -0.106 0.000 0.930 118 K CB -0.099 32.318 32.500 -0.138 0.000 0.716 118 K HN 0.092 nan 8.250 nan 0.000 0.444 119 A N 0.403 123.143 122.820 -0.133 0.000 2.121 119 A HA 0.070 4.390 4.320 0.000 0.000 0.218 119 A C 1.379 178.954 177.584 -0.015 0.000 1.154 119 A CA 1.189 53.176 52.037 -0.083 0.000 0.679 119 A CB -0.647 18.280 19.000 -0.121 0.000 0.795 119 A HN 0.587 nan 8.150 nan 0.000 0.458 120 G N -0.952 107.852 108.800 0.007 0.000 2.221 120 G HA2 -0.226 3.734 3.960 0.000 0.000 0.265 120 G HA3 -0.226 3.734 3.960 0.000 0.000 0.265 120 G C 0.800 175.714 174.900 0.023 0.000 1.041 120 G CA 0.966 46.073 45.100 0.012 0.000 0.807 120 G HN 1.595 nan 8.290 nan 0.000 0.502 121 V N -2.735 117.257 119.914 0.129 0.000 3.649 121 V HA 0.335 4.455 4.120 0.000 0.000 0.275 121 V C 2.272 178.493 176.094 0.211 0.000 1.281 121 V CA 1.482 63.919 62.300 0.229 0.000 1.143 121 V CB -0.140 31.869 31.823 0.310 0.000 0.892 121 V HN 0.421 nan 8.190 nan 0.000 0.441 122 R N 2.403 123.005 120.500 0.169 0.000 2.117 122 R HA -0.227 4.113 4.340 0.000 0.000 0.243 122 R C 2.342 178.575 176.300 -0.112 0.000 1.143 122 R CA 2.327 58.392 56.100 -0.059 0.000 0.968 122 R CB -0.257 29.874 30.300 -0.281 0.000 0.863 122 R HN 0.819 nan 8.270 nan 0.000 0.444 123 K N -1.073 119.204 120.400 -0.205 0.000 2.360 123 K HA -0.179 4.141 4.320 0.000 0.000 0.201 123 K C 0.800 177.207 176.600 -0.321 0.000 1.046 123 K CA 1.485 57.594 56.287 -0.295 0.000 0.940 123 K CB -0.188 32.074 32.500 -0.398 0.000 0.748 123 K HN 0.291 nan 8.250 nan 0.000 0.465 124 Y N 1.271 121.506 120.300 -0.108 0.000 2.466 124 Y HA 0.305 4.855 4.550 0.000 0.000 0.272 124 Y C 0.691 176.446 175.900 -0.241 0.000 1.169 124 Y CA -0.435 57.570 58.100 -0.158 0.000 1.285 124 Y CB 0.225 38.594 38.460 -0.152 0.000 1.078 124 Y HN -0.060 nan 8.280 nan 0.000 0.523 125 I N 1.164 121.643 120.570 -0.152 0.000 2.359 125 I HA 0.288 4.458 4.170 0.000 0.000 0.294 125 I C -0.127 175.742 176.117 -0.413 0.000 0.987 125 I CA -0.679 60.378 61.300 -0.405 0.000 1.225 125 I CB 1.311 38.877 38.000 -0.724 0.000 1.366 125 I HN -0.134 nan 8.210 nan 0.000 0.466 126 R N 5.903 126.172 120.500 -0.385 0.000 2.233 126 R HA 0.415 4.755 4.340 0.000 0.000 0.334 126 R C -0.891 175.291 176.300 -0.196 0.000 1.037 126 R CA -0.490 55.508 56.100 -0.170 0.000 0.920 126 R CB 0.583 30.895 30.300 0.020 0.000 1.137 126 R HN 0.344 nan 8.270 nan 0.000 0.492 127 F N 1.242 121.200 119.950 0.014 0.000 2.390 127 F HA 0.040 4.567 4.527 0.000 0.000 0.307 127 F C 1.780 177.618 175.800 0.064 0.000 1.227 127 F CA -0.114 57.901 58.000 0.024 0.000 1.179 127 F CB 0.297 39.283 39.000 -0.024 0.000 1.280 127 F HN 0.607 nan 8.300 nan 0.000 0.548 128 N N -0.260 118.619 118.700 0.300 0.000 2.696 128 N HA -0.208 4.532 4.740 0.000 0.000 0.249 128 N C -1.090 174.542 175.510 0.203 0.000 1.090 128 N CA 0.512 53.696 53.050 0.224 0.000 0.716 128 N CB -0.519 38.085 38.487 0.195 0.000 1.020 128 N HN 0.528 nan 8.380 nan 0.000 0.548 129 T N 0.312 114.960 114.554 0.156 0.000 2.809 129 T HA 0.595 4.945 4.350 0.000 0.000 0.284 129 T C -0.289 174.419 174.700 0.014 0.000 0.992 129 T CA -0.322 61.823 62.100 0.074 0.000 0.957 129 T CB 1.761 70.716 68.868 0.146 0.000 0.942 129 T HN 0.320 nan 8.240 nan 0.000 0.439 130 A N 3.181 125.968 122.820 -0.056 0.000 2.292 130 A HA 0.704 5.024 4.320 0.000 0.000 0.319 130 A C 0.129 177.582 177.584 -0.219 0.000 1.206 130 A CA -0.615 51.382 52.037 -0.066 0.000 0.835 130 A CB 0.518 19.559 19.000 0.070 0.000 1.164 130 A HN 0.706 nan 8.150 nan 0.000 0.505 131 V N 4.346 124.083 119.914 -0.296 0.000 2.521 131 V HA 0.117 4.237 4.120 0.000 0.000 0.286 131 V C 1.211 177.186 176.094 -0.198 0.000 1.034 131 V CA -0.000 62.049 62.300 -0.418 0.000 1.045 131 V CB 0.628 32.044 31.823 -0.678 0.000 0.974 131 V HN 1.006 nan 8.190 nan 0.000 0.480 132 R N 1.631 122.059 120.500 -0.120 0.000 2.142 132 R HA 0.227 4.567 4.340 0.000 0.000 0.204 132 R C 0.141 176.566 176.300 0.209 0.000 1.059 132 R CA 0.490 56.614 56.100 0.040 0.000 1.055 132 R CB 0.224 30.519 30.300 -0.009 0.000 0.976 132 R HN 0.798 nan 8.270 nan 0.000 0.483 133 H N -1.201 117.893 119.070 0.041 0.000 3.085 133 H HA 0.407 4.963 4.556 0.000 0.000 0.356 133 H C -1.758 173.629 175.328 0.099 0.000 1.178 133 H CA -0.709 55.401 56.048 0.103 0.000 1.214 133 H CB 1.502 31.297 29.762 0.055 0.000 1.881 133 H HN -0.265 nan 8.280 nan 0.000 0.538 134 V N 4.329 124.258 119.914 0.026 0.000 2.483 134 V HA 0.384 4.504 4.120 0.000 0.000 0.297 134 V C -0.243 175.742 176.094 -0.182 0.000 1.027 134 V CA -0.682 61.618 62.300 -0.000 0.000 0.855 134 V CB 1.680 33.632 31.823 0.214 0.000 0.995 134 V HN 0.721 nan 8.190 nan 0.000 0.424 135 E N 2.986 123.116 120.200 -0.117 0.000 2.227 135 E HA 0.548 4.898 4.350 0.000 0.000 0.268 135 E C -1.628 175.081 176.600 0.181 0.000 0.907 135 E CA -0.731 55.633 56.400 -0.060 0.000 0.786 135 E CB 2.930 32.526 29.700 -0.172 0.000 1.191 135 E HN 0.533 nan 8.360 nan 0.000 0.411 136 F N 2.934 122.860 119.950 -0.040 0.000 2.427 136 F HA 0.341 4.868 4.527 0.000 0.000 0.346 136 F C -0.570 175.115 175.800 -0.193 0.000 1.120 136 F CA -0.860 56.993 58.000 -0.245 0.000 1.033 136 F CB 0.862 39.651 39.000 -0.352 0.000 1.126 136 F HN 0.278 nan 8.300 nan 0.000 0.462 137 N N 6.475 124.626 118.700 -0.915 0.000 2.426 137 N HA 0.067 4.807 4.740 0.000 0.000 0.257 137 N C 0.641 175.595 175.510 -0.926 0.000 1.002 137 N CA -0.336 52.304 53.050 -0.683 0.000 0.942 137 N CB 1.496 39.734 38.487 -0.414 0.000 1.112 137 N HN 0.665 nan 8.380 nan 0.000 0.499 138 E N 1.682 121.563 120.200 -0.531 0.000 2.077 138 E HA -0.188 4.162 4.350 0.000 0.000 0.193 138 E C 1.037 177.478 176.600 -0.264 0.000 0.989 138 E CA 1.361 57.562 56.400 -0.333 0.000 0.800 138 E CB 0.052 29.684 29.700 -0.114 0.000 0.746 138 E HN 0.661 nan 8.360 nan 0.000 0.452 139 D N 0.273 120.537 120.400 -0.226 0.000 2.097 139 D HA -0.122 4.518 4.640 0.000 0.000 0.195 139 D C 1.847 178.050 176.300 -0.163 0.000 0.989 139 D CA 1.875 55.782 54.000 -0.155 0.000 0.827 139 D CB -0.619 40.109 40.800 -0.119 0.000 0.966 139 D HN 0.183 nan 8.370 nan 0.000 0.456 140 S N -2.110 113.458 115.700 -0.220 0.000 2.517 140 S HA 0.106 4.576 4.470 0.000 0.000 0.214 140 S C 0.712 175.183 174.600 -0.216 0.000 0.991 140 S CA 0.212 58.302 58.200 -0.183 0.000 0.906 140 S CB 0.064 63.165 63.200 -0.166 0.000 0.789 140 S HN 0.102 nan 8.310 nan 0.000 0.513 141 Q N 1.408 120.990 119.800 -0.364 0.000 2.481 141 Q HA -0.134 4.206 4.340 0.000 0.000 0.283 141 Q C -0.126 175.711 176.000 -0.271 0.000 1.292 141 Q CA 1.054 56.659 55.803 -0.329 0.000 0.819 141 Q CB -2.287 26.406 28.738 -0.076 0.000 1.202 141 Q HN 0.946 nan 8.270 nan 0.000 0.446 142 T N -3.575 110.686 114.554 -0.488 0.000 2.865 142 T HA 0.822 5.172 4.350 0.000 0.000 0.294 142 T C -0.421 174.101 174.700 -0.295 0.000 1.119 142 T CA -0.855 61.114 62.100 -0.219 0.000 1.007 142 T CB 1.128 69.942 68.868 -0.091 0.000 1.225 142 T HN 0.102 nan 8.240 nan 0.000 0.515 143 F N 0.551 120.605 119.950 0.173 0.000 2.443 143 F HA 0.580 5.107 4.527 0.000 0.000 0.335 143 F C 0.752 176.651 175.800 0.164 0.000 1.104 143 F CA -0.655 57.478 58.000 0.222 0.000 1.013 143 F CB 2.264 41.447 39.000 0.306 0.000 1.136 143 F HN 0.541 nan 8.300 nan 0.000 0.470 144 T N 3.242 117.955 114.554 0.265 0.000 2.756 144 T HA 0.464 4.814 4.350 0.000 0.000 0.290 144 T C -0.530 174.271 174.700 0.170 0.000 0.985 144 T CA -0.504 61.704 62.100 0.180 0.000 0.955 144 T CB 0.977 69.881 68.868 0.059 0.000 0.930 144 T HN 0.227 nan 8.240 nan 0.000 0.451 145 V N 4.598 124.643 119.914 0.218 0.000 2.370 145 V HA 0.366 4.486 4.120 0.000 0.000 0.279 145 V C 0.460 176.506 176.094 -0.081 0.000 1.029 145 V CA -0.597 61.733 62.300 0.050 0.000 0.870 145 V CB 1.489 33.323 31.823 0.018 0.000 0.984 145 V HN 0.912 nan 8.190 nan 0.000 0.451 146 T N 5.385 119.860 114.554 -0.131 0.000 2.767 146 T HA 0.618 4.968 4.350 0.000 0.000 0.284 146 T C -0.199 174.292 174.700 -0.348 0.000 0.973 146 T CA -0.337 61.651 62.100 -0.188 0.000 0.996 146 T CB 1.374 70.218 68.868 -0.041 0.000 0.927 146 T HN 0.689 nan 8.240 nan 0.000 0.456 147 V N 1.762 121.340 119.914 -0.560 0.000 3.001 147 V HA 0.721 4.841 4.120 0.000 0.000 0.314 147 V C -0.940 174.850 176.094 -0.507 0.000 1.099 147 V CA -1.273 60.648 62.300 -0.632 0.000 0.989 147 V CB 2.106 33.348 31.823 -0.968 0.000 1.040 147 V HN 0.816 nan 8.190 nan 0.000 0.434 148 Q N 1.611 121.180 119.800 -0.386 0.000 2.348 148 Q HA 0.353 4.694 4.340 0.000 0.000 0.265 148 Q C -1.223 174.547 176.000 -0.382 0.000 0.998 148 Q CA -0.479 55.107 55.803 -0.361 0.000 0.831 148 Q CB 1.554 30.063 28.738 -0.382 0.000 1.251 148 Q HN 0.949 nan 8.270 nan 0.000 0.456 149 D N 2.556 122.846 120.400 -0.183 0.000 2.339 149 D HA 0.039 4.679 4.640 0.000 0.000 0.241 149 D C 0.234 176.476 176.300 -0.097 0.000 1.183 149 D CA 0.028 54.009 54.000 -0.032 0.000 0.859 149 D CB 0.704 41.618 40.800 0.189 0.000 1.067 149 D HN 0.687 nan 8.370 nan 0.000 0.484 150 H N 2.396 121.510 119.070 0.074 0.000 2.551 150 H HA 0.015 4.572 4.556 0.000 0.000 0.266 150 H C 1.266 176.630 175.328 0.060 0.000 0.977 150 H CA 0.527 56.610 56.048 0.058 0.000 1.163 150 H CB 0.453 30.243 29.762 0.047 0.000 1.381 150 H HN 0.399 nan 8.280 nan 0.000 0.581 151 T N -0.005 114.645 114.554 0.159 0.000 2.770 151 T HA -0.104 4.246 4.350 0.000 0.000 0.263 151 T C 2.154 176.907 174.700 0.088 0.000 1.039 151 T CA 1.966 64.135 62.100 0.114 0.000 1.142 151 T CB -0.148 68.780 68.868 0.100 0.000 0.868 151 T HN 0.547 nan 8.240 nan 0.000 0.435 152 T N -1.071 113.531 114.554 0.080 0.000 3.060 152 T HA 0.144 4.494 4.350 0.000 0.000 0.249 152 T C 0.565 175.301 174.700 0.061 0.000 1.079 152 T CA 0.550 62.687 62.100 0.061 0.000 1.013 152 T CB -0.248 68.651 68.868 0.052 0.000 0.975 152 T HN 0.233 nan 8.240 nan 0.000 0.518 153 D N 1.037 121.478 120.400 0.069 0.000 2.689 153 D HA -0.132 4.508 4.640 0.000 0.000 0.237 153 D C -0.840 175.484 176.300 0.040 0.000 1.148 153 D CA 0.869 54.906 54.000 0.062 0.000 0.656 153 D CB -1.518 39.329 40.800 0.079 0.000 1.050 153 D HN 0.541 nan 8.370 nan 0.000 0.426 154 T N 0.616 115.194 114.554 0.040 0.000 2.893 154 T HA 0.681 5.031 4.350 0.000 0.000 0.291 154 T C 0.429 175.171 174.700 0.071 0.000 1.028 154 T CA -0.627 61.517 62.100 0.072 0.000 0.995 154 T CB 1.480 70.415 68.868 0.112 0.000 1.051 154 T HN 0.129 nan 8.240 nan 0.000 0.470 155 I N 3.612 124.220 120.570 0.063 0.000 2.406 155 I HA 0.573 4.743 4.170 0.000 0.000 0.290 155 I C -0.982 175.192 176.117 0.094 0.000 0.999 155 I CA -0.952 60.348 61.300 0.000 0.000 1.124 155 I CB 1.106 39.087 38.000 -0.032 0.000 1.289 155 I HN 0.733 nan 8.210 nan 0.000 0.441 156 Y N 3.732 124.011 120.300 -0.036 0.000 2.625 156 Y HA 0.799 5.349 4.550 0.000 0.000 0.338 156 Y C -0.920 174.971 175.900 -0.015 0.000 1.123 156 Y CA -1.154 56.938 58.100 -0.014 0.000 1.046 156 Y CB 1.266 39.727 38.460 0.001 0.000 1.299 156 Y HN 0.491 nan 8.280 nan 0.000 0.464 157 S N 1.246 117.047 115.700 0.168 0.000 2.599 157 S HA 1.011 5.481 4.470 0.000 0.000 0.287 157 S C -1.044 173.684 174.600 0.214 0.000 1.105 157 S CA -0.316 57.936 58.200 0.087 0.000 0.899 157 S CB 1.853 65.078 63.200 0.041 0.000 1.100 157 S HN 1.699 nan 8.310 nan 0.000 0.482 158 A N 0.574 123.521 122.820 0.212 0.000 2.539 158 A HA 0.923 5.243 4.320 0.000 0.000 0.296 158 A C -0.532 177.087 177.584 0.058 0.000 1.073 158 A CA -0.626 51.502 52.037 0.151 0.000 0.700 158 A CB 1.235 20.389 19.000 0.256 0.000 1.296 158 A HN 1.782 nan 8.150 nan 0.000 0.405 159 A N 0.766 123.472 122.820 -0.190 0.000 2.290 159 A HA 0.813 5.133 4.320 0.000 0.000 0.310 159 A C -1.029 176.300 177.584 -0.424 0.000 1.202 159 A CA -0.135 51.819 52.037 -0.137 0.000 0.837 159 A CB -0.122 18.820 19.000 -0.097 0.000 1.139 159 A HN 0.750 nan 8.150 nan 0.000 0.509 160 F N 0.273 120.317 119.950 0.157 0.000 2.588 160 F HA 0.365 4.892 4.527 0.000 0.000 0.314 160 F C 0.752 176.697 175.800 0.241 0.000 1.069 160 F CA -0.674 57.428 58.000 0.170 0.000 0.931 160 F CB 2.197 41.291 39.000 0.156 0.000 1.260 160 F HN 0.647 nan 8.300 nan 0.000 0.465 161 D N 0.348 120.962 120.400 0.356 0.000 2.240 161 D HA -0.020 4.620 4.640 0.000 0.000 0.206 161 D C -0.478 175.888 176.300 0.110 0.000 0.963 161 D CA 1.491 55.599 54.000 0.180 0.000 0.863 161 D CB 0.361 41.202 40.800 0.067 0.000 0.973 161 D HN 0.312 nan 8.370 nan 0.000 0.501 162 Y N -0.541 119.981 120.300 0.370 0.000 2.553 162 Y HA 0.437 4.987 4.550 0.000 0.000 0.347 162 Y C -0.327 175.504 175.900 -0.115 0.000 1.019 162 Y CA -1.058 57.188 58.100 0.244 0.000 1.032 162 Y CB 2.273 40.891 38.460 0.263 0.000 1.284 162 Y HN -0.417 nan 8.280 nan 0.000 0.466 163 V N 2.551 122.279 119.914 -0.310 0.000 2.709 163 V HA 0.555 4.675 4.120 0.000 0.000 0.308 163 V C -1.100 174.624 176.094 -0.617 0.000 1.062 163 V CA -0.933 61.001 62.300 -0.611 0.000 0.901 163 V CB 1.995 33.218 31.823 -0.999 0.000 1.003 163 V HN 0.515 nan 8.190 nan 0.000 0.425 164 V N 3.235 122.854 119.914 -0.493 0.000 2.350 164 V HA 0.307 4.427 4.120 0.000 0.000 0.285 164 V C 0.020 175.838 176.094 -0.460 0.000 1.014 164 V CA -0.536 61.516 62.300 -0.414 0.000 0.831 164 V CB 1.466 33.139 31.823 -0.250 0.000 1.000 164 V HN 1.026 nan 8.190 nan 0.000 0.433 165 C N 6.292 125.245 119.300 -0.578 0.000 2.303 165 C HA 0.499 4.959 4.460 0.000 0.000 0.341 165 C C 0.882 175.836 174.990 -0.060 0.000 1.244 165 C CA -0.212 58.605 59.018 -0.334 0.000 1.765 165 C CB -1.218 26.260 27.740 -0.437 0.000 2.379 165 C HN 0.989 nan 8.230 nan 0.000 0.530 166 C N 4.992 124.291 119.300 -0.002 0.000 2.814 166 C HA 0.229 4.689 4.460 0.000 0.000 0.242 166 C C 1.701 176.750 174.990 0.098 0.000 1.704 166 C CA -0.179 58.869 59.018 0.051 0.000 1.608 166 C CB -1.825 25.899 27.740 -0.026 0.000 2.939 166 C HN 0.982 nan 8.230 nan 0.000 0.512 167 T N -2.050 112.647 114.554 0.238 0.000 3.086 167 T HA 0.456 4.806 4.350 0.000 0.000 0.250 167 T C 1.047 175.918 174.700 0.285 0.000 1.074 167 T CA 0.726 62.975 62.100 0.248 0.000 0.988 167 T CB 0.201 69.308 68.868 0.399 0.000 0.988 167 T HN 1.143 nan 8.240 nan 0.000 0.530 168 G N 2.266 111.219 108.800 0.254 0.000 2.814 168 G HA2 -0.086 3.874 3.960 0.000 0.000 0.677 168 G HA3 -0.086 3.874 3.960 0.000 0.000 0.677 168 G C -0.180 174.739 174.900 0.031 0.000 1.429 168 G CA -0.005 45.176 45.100 0.135 0.000 0.868 168 G HN 1.181 nan 8.290 nan 0.000 0.553 169 H N -2.970 115.893 119.070 -0.345 0.000 2.985 169 H HA 0.578 5.134 4.556 0.000 0.000 0.246 169 H C 0.003 174.924 175.328 -0.679 0.000 1.181 169 H CA -0.435 55.230 56.048 -0.638 0.000 0.972 169 H CB 0.086 29.194 29.762 -1.091 0.000 2.016 169 H HN 0.434 nan 8.280 nan 0.000 0.672 170 F N 0.619 120.247 119.950 -0.537 0.000 2.831 170 F HA 0.497 5.024 4.527 0.000 0.000 0.355 170 F C 0.763 175.876 175.800 -1.145 0.000 1.341 170 F CA -0.458 56.973 58.000 -0.948 0.000 1.201 170 F CB 1.241 39.769 39.000 -0.787 0.000 1.058 170 F HN 0.246 nan 8.300 nan 0.000 0.514 171 S N -1.413 114.005 115.700 -0.471 0.000 2.769 171 S HA 0.076 4.546 4.470 0.000 0.000 0.258 171 S C 0.695 175.124 174.600 -0.286 0.000 1.080 171 S CA 0.186 58.159 58.200 -0.378 0.000 0.943 171 S CB 0.574 63.500 63.200 -0.457 0.000 0.893 171 S HN 0.136 nan 8.310 nan 0.000 0.490 172 T N 4.995 119.514 114.554 -0.058 0.000 2.762 172 T HA 0.410 4.760 4.350 0.000 0.000 0.303 172 T C -2.862 171.819 174.700 -0.031 0.000 0.977 172 T CA -1.322 60.719 62.100 -0.098 0.000 0.961 172 T CB 1.175 70.003 68.868 -0.066 0.000 0.944 172 T HN 0.053 nan 8.240 nan 0.000 0.481 173 P HA 0.082 nan 4.420 nan 0.000 0.268 173 P C -0.943 176.149 177.300 -0.347 0.000 1.205 173 P CA -0.498 62.193 63.100 -0.681 0.000 0.771 173 P CB 0.288 31.305 31.700 -1.139 0.000 0.858 174 Y N 3.800 123.891 120.300 -0.347 0.000 2.350 174 Y HA 0.389 4.939 4.550 0.000 0.000 0.340 174 Y C -0.647 175.221 175.900 -0.054 0.000 1.006 174 Y CA -0.374 57.650 58.100 -0.126 0.000 1.166 174 Y CB 0.536 38.990 38.460 -0.010 0.000 1.168 174 Y HN 0.050 nan 8.280 nan 0.000 0.502 175 V N 9.205 128.796 119.914 -0.538 0.000 2.320 175 V HA 0.308 4.428 4.120 0.000 0.000 0.268 175 V C -2.118 173.721 176.094 -0.425 0.000 1.021 175 V CA -1.476 60.642 62.300 -0.303 0.000 0.813 175 V CB 0.438 32.184 31.823 -0.127 0.000 1.054 175 V HN 0.734 nan 8.190 nan 0.000 0.444 176 P HA 0.336 nan 4.420 nan 0.000 0.274 176 P C -0.518 176.637 177.300 -0.241 0.000 1.237 176 P CA -0.262 62.574 63.100 -0.439 0.000 0.793 176 P CB 1.624 33.079 31.700 -0.408 0.000 0.977 177 E N 0.542 120.520 120.200 -0.370 0.000 2.204 177 E HA 0.442 4.792 4.350 0.000 0.000 0.276 177 E C -1.246 174.882 176.600 -0.785 0.000 0.974 177 E CA -0.545 55.638 56.400 -0.362 0.000 0.815 177 E CB 0.549 30.109 29.700 -0.232 0.000 1.119 177 E HN 0.254 nan 8.360 nan 0.000 0.393 178 F N 1.334 120.646 119.950 -1.063 0.000 2.538 178 F HA 0.244 4.771 4.527 0.000 0.000 0.325 178 F C 0.510 175.849 175.800 -0.769 0.000 1.066 178 F CA -0.917 56.538 58.000 -0.908 0.000 0.946 178 F CB 1.534 39.954 39.000 -0.967 0.000 1.199 178 F HN 0.407 nan 8.300 nan 0.000 0.473 179 E N 0.772 120.835 120.200 -0.228 0.000 2.415 179 E HA 0.297 4.647 4.350 0.000 0.000 0.263 179 E C 0.859 177.417 176.600 -0.071 0.000 0.995 179 E CA 1.091 57.408 56.400 -0.138 0.000 0.915 179 E CB 0.424 30.070 29.700 -0.091 0.000 0.951 179 E HN 0.904 nan 8.360 nan 0.000 0.449 180 G N 4.422 113.229 108.800 0.012 0.000 2.175 180 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 180 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 180 G C 0.498 175.573 174.900 0.292 0.000 0.982 180 G CA 0.139 45.313 45.100 0.124 0.000 0.641 180 G HN 0.571 nan 8.290 nan 0.000 0.527 181 F N 2.082 122.067 119.950 0.059 0.000 2.202 181 F HA -0.018 4.509 4.527 0.000 0.000 0.301 181 F C 2.607 178.475 175.800 0.114 0.000 1.082 181 F CA 1.578 59.623 58.000 0.075 0.000 1.313 181 F CB -0.176 38.856 39.000 0.053 0.000 1.024 181 F HN 0.557 nan 8.300 nan 0.000 0.495 182 E N 0.303 120.664 120.200 0.268 0.000 2.511 182 E HA -0.136 4.214 4.350 0.000 0.000 0.196 182 E C 1.286 177.970 176.600 0.141 0.000 1.066 182 E CA 0.747 57.246 56.400 0.166 0.000 0.871 182 E CB -0.312 29.456 29.700 0.114 0.000 0.863 182 E HN 0.369 nan 8.360 nan 0.000 0.520 183 K N -0.432 120.075 120.400 0.178 0.000 2.399 183 K HA 0.150 4.470 4.320 0.000 0.000 0.196 183 K C 0.311 177.015 176.600 0.173 0.000 1.117 183 K CA -0.483 55.891 56.287 0.144 0.000 0.965 183 K CB 0.288 32.865 32.500 0.129 0.000 0.983 183 K HN -0.029 nan 8.250 nan 0.000 0.531 184 F N 1.442 121.434 119.950 0.070 0.000 2.629 184 F HA -0.020 4.507 4.527 0.000 0.000 0.369 184 F C 1.306 177.114 175.800 0.013 0.000 1.125 184 F CA 0.471 58.496 58.000 0.042 0.000 1.330 184 F CB 0.936 39.954 39.000 0.030 0.000 1.071 184 F HN 0.078 nan 8.300 nan 0.000 0.595 185 G N 3.634 111.979 108.800 -0.758 0.000 2.796 185 G HA2 0.283 4.243 3.960 0.000 0.000 0.210 185 G HA3 0.283 4.243 3.960 0.000 0.000 0.210 185 G C 0.589 175.135 174.900 -0.590 0.000 1.146 185 G CA 0.374 45.158 45.100 -0.527 0.000 0.779 185 G HN 1.008 nan 8.290 nan 0.000 0.535 186 G N -0.569 107.553 108.800 -1.129 0.000 2.531 186 G HA2 0.484 4.444 3.960 0.000 0.000 0.313 186 G HA3 0.484 4.444 3.960 0.000 0.000 0.313 186 G C -0.408 174.499 174.900 0.011 0.000 1.238 186 G CA -0.923 43.918 45.100 -0.431 0.000 0.994 186 G HN 0.231 nan 8.290 nan 0.000 0.493 187 R N -0.626 119.953 120.500 0.133 0.000 2.491 187 R HA 0.292 4.632 4.340 0.000 0.000 0.283 187 R C -0.538 175.862 176.300 0.167 0.000 1.072 187 R CA 0.017 56.210 56.100 0.154 0.000 1.048 187 R CB 0.174 30.578 30.300 0.175 0.000 0.983 187 R HN 0.340 nan 8.270 nan 0.000 0.450 188 I N 6.860 127.465 120.570 0.059 0.000 2.406 188 I HA 0.334 4.504 4.170 0.000 0.000 0.290 188 I C -0.546 175.558 176.117 -0.022 0.000 0.999 188 I CA -0.837 60.410 61.300 -0.089 0.000 1.124 188 I CB 1.546 39.355 38.000 -0.318 0.000 1.289 188 I HN 0.505 nan 8.210 nan 0.000 0.441 189 L N 2.937 124.156 121.223 -0.006 0.000 2.415 189 L HA 0.635 4.975 4.340 0.000 0.000 0.256 189 L C -0.782 176.137 176.870 0.082 0.000 1.010 189 L CA -0.870 54.017 54.840 0.078 0.000 0.826 189 L CB 2.092 44.240 42.059 0.148 0.000 1.405 189 L HN 0.487 nan 8.230 nan 0.000 0.410 190 H N 1.024 120.126 119.070 0.053 0.000 2.505 190 H HA 0.419 4.975 4.556 0.000 0.000 0.355 190 H C 0.841 176.231 175.328 0.103 0.000 1.179 190 H CA 0.395 56.471 56.048 0.047 0.000 1.343 190 H CB 2.384 32.168 29.762 0.038 0.000 1.501 190 H HN 0.966 nan 8.280 nan 0.000 0.569 191 A N 3.090 125.687 122.820 -0.370 0.000 1.958 191 A HA -0.312 4.008 4.320 0.000 0.000 0.221 191 A C 2.062 179.863 177.584 0.361 0.000 1.178 191 A CA 2.249 54.259 52.037 -0.045 0.000 0.642 191 A CB -1.143 17.765 19.000 -0.154 0.000 0.816 191 A HN 0.947 nan 8.150 nan 0.000 0.453 192 H N 0.093 119.487 119.070 0.540 0.000 2.457 192 H HA -0.108 4.448 4.556 0.000 0.000 0.297 192 H C 0.663 176.176 175.328 0.308 0.000 1.092 192 H CA 1.875 58.211 56.048 0.480 0.000 1.309 192 H CB 0.010 30.045 29.762 0.455 0.000 1.382 192 H HN 0.483 nan 8.280 nan 0.000 0.535 193 D N -0.774 119.772 120.400 0.244 0.000 2.369 193 D HA -0.037 4.603 4.640 0.000 0.000 0.211 193 D C -0.183 176.229 176.300 0.186 0.000 1.077 193 D CA -0.167 53.904 54.000 0.118 0.000 0.842 193 D CB -0.302 40.590 40.800 0.154 0.000 0.947 193 D HN 0.254 nan 8.370 nan 0.000 0.509 194 F N 2.540 122.559 119.950 0.115 0.000 2.543 194 F HA 0.078 4.605 4.527 0.000 0.000 0.375 194 F C 1.224 177.125 175.800 0.168 0.000 1.075 194 F CA 0.155 58.231 58.000 0.126 0.000 1.225 194 F CB 0.655 39.672 39.000 0.028 0.000 1.099 194 F HN -0.326 nan 8.300 nan 0.000 0.561 195 R N 2.433 122.693 120.500 -0.399 0.000 2.207 195 R HA 0.134 4.474 4.340 0.000 0.000 0.180 195 R C -0.543 175.496 176.300 -0.434 0.000 1.445 195 R CA 0.120 56.081 56.100 -0.231 0.000 1.217 195 R CB -0.483 29.790 30.300 -0.045 0.000 1.135 195 R HN 0.519 nan 8.270 nan 0.000 0.481 196 D N 0.773 120.905 120.400 -0.446 0.000 2.381 196 D HA 0.324 4.964 4.640 0.000 0.000 0.235 196 D C 0.504 176.621 176.300 -0.305 0.000 1.068 196 D CA -0.136 53.649 54.000 -0.359 0.000 0.832 196 D CB 1.993 42.671 40.800 -0.204 0.000 1.101 196 D HN 0.207 nan 8.370 nan 0.000 0.515 197 A N 4.365 127.127 122.820 -0.096 0.000 2.084 197 A HA -0.150 4.170 4.320 0.000 0.000 0.221 197 A C 2.209 179.911 177.584 0.197 0.000 1.161 197 A CA 0.919 53.098 52.037 0.237 0.000 0.653 197 A CB -0.386 18.837 19.000 0.372 0.000 0.802 197 A HN 0.748 nan 8.150 nan 0.000 0.457 198 L N -0.407 120.866 121.223 0.085 0.000 2.265 198 L HA -0.211 4.129 4.340 0.000 0.000 0.215 198 L C 2.541 179.377 176.870 -0.057 0.000 1.117 198 L CA 1.597 56.470 54.840 0.056 0.000 0.782 198 L CB -0.431 41.664 42.059 0.060 0.000 0.914 198 L HN 0.747 nan 8.230 nan 0.000 0.441 199 E N 0.313 120.373 120.200 -0.233 0.000 2.338 199 E HA -0.201 4.149 4.350 0.000 0.000 0.197 199 E C 1.037 177.292 176.600 -0.575 0.000 1.007 199 E CA 1.012 57.128 56.400 -0.472 0.000 0.849 199 E CB 0.010 29.294 29.700 -0.694 0.000 0.774 199 E HN 0.473 nan 8.360 nan 0.000 0.506 200 F N 1.299 121.278 119.950 0.048 0.000 2.684 200 F HA 0.319 4.846 4.527 0.000 0.000 0.298 200 F C 0.495 176.324 175.800 0.048 0.000 1.120 200 F CA -0.585 57.448 58.000 0.055 0.000 1.332 200 F CB 0.239 39.291 39.000 0.087 0.000 0.986 200 F HN -0.191 nan 8.300 nan 0.000 0.524 201 K N 1.571 122.050 120.400 0.133 0.000 2.451 201 K HA -0.040 4.280 4.320 0.000 0.000 0.280 201 K C 0.216 176.861 176.600 0.075 0.000 1.020 201 K CA 0.537 56.882 56.287 0.097 0.000 1.008 201 K CB 0.158 32.693 32.500 0.057 0.000 0.917 201 K HN 0.243 nan 8.250 nan 0.000 0.478 202 D N 1.733 122.173 120.400 0.066 0.000 2.945 202 D HA -0.172 4.468 4.640 0.000 0.000 0.225 202 D C -0.859 175.476 176.300 0.059 0.000 1.158 202 D CA 1.223 55.253 54.000 0.049 0.000 0.805 202 D CB -0.629 40.189 40.800 0.031 0.000 1.098 202 D HN 0.550 nan 8.370 nan 0.000 0.426 203 K N -0.661 119.791 120.400 0.086 0.000 2.400 203 K HA 0.532 4.852 4.320 0.000 0.000 0.246 203 K C -0.315 176.322 176.600 0.061 0.000 0.995 203 K CA -0.565 55.777 56.287 0.093 0.000 0.840 203 K CB 1.691 34.288 32.500 0.162 0.000 1.293 203 K HN -0.207 nan 8.250 nan 0.000 0.445 204 T N 1.267 115.846 114.554 0.042 0.000 2.749 204 T HA 0.342 4.692 4.350 0.000 0.000 0.287 204 T C -0.675 174.003 174.700 -0.037 0.000 0.970 204 T CA -0.632 61.465 62.100 -0.005 0.000 0.980 204 T CB 0.729 69.600 68.868 0.005 0.000 0.924 204 T HN 0.115 nan 8.240 nan 0.000 0.456 205 V N 4.718 124.553 119.914 -0.132 0.000 2.448 205 V HA 0.438 4.558 4.120 0.000 0.000 0.295 205 V C -0.348 175.590 176.094 -0.260 0.000 1.025 205 V CA -0.974 61.188 62.300 -0.229 0.000 0.859 205 V CB 1.680 33.276 31.823 -0.377 0.000 0.988 205 V HN 0.700 nan 8.190 nan 0.000 0.431 206 L N 6.891 127.983 121.223 -0.218 0.000 2.276 206 L HA 0.590 4.930 4.340 0.000 0.000 0.286 206 L C -0.714 176.004 176.870 -0.254 0.000 1.061 206 L CA 0.243 54.964 54.840 -0.198 0.000 0.807 206 L CB 0.912 42.889 42.059 -0.137 0.000 1.177 206 L HN 0.557 nan 8.230 nan 0.000 0.429 207 L N 6.452 127.523 121.223 -0.254 0.000 2.295 207 L HA 0.457 4.797 4.340 0.000 0.000 0.281 207 L C -0.656 176.122 176.870 -0.153 0.000 1.018 207 L CA -0.783 53.908 54.840 -0.249 0.000 0.841 207 L CB 1.608 43.483 42.059 -0.307 0.000 1.218 207 L HN 0.301 nan 8.230 nan 0.000 0.424 208 V N 3.198 123.028 119.914 -0.139 0.000 2.389 208 V HA 0.831 4.951 4.120 0.000 0.000 0.264 208 V C 0.731 176.815 176.094 -0.016 0.000 1.049 208 V CA 0.034 62.285 62.300 -0.083 0.000 0.932 208 V CB 0.379 32.132 31.823 -0.117 0.000 1.011 208 V HN 0.991 nan 8.190 nan 0.000 0.475 209 G N 3.886 112.708 108.800 0.037 0.000 2.339 209 G HA2 0.283 4.243 3.960 0.000 0.000 0.381 209 G HA3 0.283 4.243 3.960 0.000 0.000 0.381 209 G C -0.308 174.649 174.900 0.095 0.000 1.400 209 G CA -0.138 45.008 45.100 0.077 0.000 1.002 209 G HN 1.271 nan 8.290 nan 0.000 0.633 210 S N -1.434 114.329 115.700 0.105 0.000 3.025 210 S HA 0.700 5.170 4.470 0.000 0.000 0.251 210 S C 0.300 174.936 174.600 0.059 0.000 0.954 210 S CA 0.909 59.174 58.200 0.108 0.000 1.092 210 S CB 0.570 63.848 63.200 0.130 0.000 1.079 210 S HN 1.486 nan 8.310 nan 0.000 0.543 211 S N -0.483 115.242 115.700 0.042 0.000 2.894 211 S HA 0.623 5.093 4.470 0.000 0.000 0.298 211 S C 0.485 175.077 174.600 -0.013 0.000 1.054 211 S CA -0.485 57.680 58.200 -0.057 0.000 0.903 211 S CB 0.056 63.247 63.200 -0.016 0.000 1.356 211 S HN 0.272 nan 8.310 nan 0.000 0.626 212 Y N 1.312 121.669 120.300 0.094 0.000 2.224 212 Y HA -0.062 4.488 4.550 0.000 0.000 0.289 212 Y C 2.925 178.902 175.900 0.127 0.000 1.146 212 Y CA 1.559 59.724 58.100 0.108 0.000 1.182 212 Y CB -0.689 37.812 38.460 0.068 0.000 0.983 212 Y HN 0.340 nan 8.280 nan 0.000 0.524 213 S N -0.202 115.646 115.700 0.248 0.000 2.368 213 S HA -0.179 4.291 4.470 0.000 0.000 0.224 213 S C 2.385 177.025 174.600 0.067 0.000 1.029 213 S CA 0.875 59.175 58.200 0.166 0.000 0.988 213 S CB -0.696 62.579 63.200 0.124 0.000 0.838 213 S HN 0.518 nan 8.310 nan 0.000 0.462 214 A N 1.914 124.769 122.820 0.057 0.000 1.851 214 A HA -0.222 4.099 4.320 0.000 0.000 0.216 214 A C 1.968 179.627 177.584 0.126 0.000 1.195 214 A CA 1.842 53.896 52.037 0.028 0.000 0.622 214 A CB -0.887 18.147 19.000 0.057 0.000 0.831 214 A HN 0.557 nan 8.150 nan 0.000 0.444 215 E N -0.836 119.502 120.200 0.230 0.000 2.048 215 E HA -0.288 4.062 4.350 0.000 0.000 0.202 215 E C 1.829 178.650 176.600 0.368 0.000 1.021 215 E CA 1.742 58.362 56.400 0.365 0.000 0.825 215 E CB -0.258 29.628 29.700 0.310 0.000 0.756 215 E HN 0.709 nan 8.360 nan 0.000 0.454 216 D N -0.235 120.342 120.400 0.296 0.000 2.162 216 D HA -0.014 4.626 4.640 0.000 0.000 0.203 216 D C 1.850 178.267 176.300 0.194 0.000 0.967 216 D CA 0.510 54.706 54.000 0.326 0.000 0.840 216 D CB 0.130 41.185 40.800 0.424 0.000 0.972 216 D HN 0.070 nan 8.370 nan 0.000 0.482 217 I N 0.032 120.565 120.570 -0.062 0.000 2.252 217 I HA -0.091 4.079 4.170 0.000 0.000 0.245 217 I C 2.432 178.344 176.117 -0.341 0.000 1.102 217 I CA 1.085 62.094 61.300 -0.486 0.000 1.385 217 I CB -0.493 36.979 38.000 -0.880 0.000 1.064 217 I HN 0.098 nan 8.210 nan 0.000 0.414 218 G N 0.283 108.932 108.800 -0.253 0.000 2.459 218 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 218 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 218 G C 1.748 176.638 174.900 -0.017 0.000 1.183 218 G CA 1.081 45.895 45.100 -0.478 0.000 0.776 218 G HN 0.355 nan 8.290 nan 0.000 0.552 219 S N 0.208 116.172 115.700 0.440 0.000 2.374 219 S HA -0.188 4.282 4.470 0.000 0.000 0.227 219 S C 2.382 177.369 174.600 0.644 0.000 1.037 219 S CA 1.763 60.357 58.200 0.657 0.000 1.024 219 S CB -0.267 63.256 63.200 0.539 0.000 0.861 219 S HN 0.372 nan 8.310 nan 0.000 0.456 220 Q N 0.415 120.497 119.800 0.471 0.000 2.046 220 Q HA -0.018 4.322 4.340 0.000 0.000 0.200 220 Q C 2.434 178.695 176.000 0.434 0.000 0.975 220 Q CA 1.392 57.495 55.803 0.501 0.000 0.836 220 Q CB -0.850 28.151 28.738 0.437 0.000 0.896 220 Q HN 0.576 nan 8.270 nan 0.000 0.428 221 C N -0.371 119.088 119.300 0.266 0.000 2.413 221 C HA -0.164 4.296 4.460 0.000 0.000 0.276 221 C C 2.422 177.541 174.990 0.216 0.000 1.248 221 C CA 0.861 60.012 59.018 0.221 0.000 1.742 221 C CB -1.220 26.526 27.740 0.011 0.000 2.017 221 C HN 0.621 nan 8.230 nan 0.000 0.481 222 Y N 2.388 122.751 120.300 0.105 0.000 2.097 222 Y HA -0.248 4.302 4.550 0.000 0.000 0.282 222 Y C 2.552 178.522 175.900 0.117 0.000 1.152 222 Y CA 2.337 60.519 58.100 0.137 0.000 1.136 222 Y CB -0.681 37.945 38.460 0.278 0.000 0.975 222 Y HN 0.281 nan 8.280 nan 0.000 0.498 223 K N -1.080 119.317 120.400 -0.005 0.000 2.103 223 K HA -0.226 4.094 4.320 0.000 0.000 0.207 223 K C 0.945 177.229 176.600 -0.526 0.000 1.048 223 K CA 1.878 57.942 56.287 -0.373 0.000 0.930 223 K CB -0.471 31.804 32.500 -0.375 0.000 0.716 223 K HN 0.473 nan 8.250 nan 0.000 0.444 224 Y N -0.389 119.804 120.300 -0.178 0.000 2.524 224 Y HA 0.264 4.814 4.550 0.000 0.000 0.266 224 Y C 0.763 176.608 175.900 -0.091 0.000 1.180 224 Y CA 0.211 58.212 58.100 -0.165 0.000 1.244 224 Y CB 1.188 39.560 38.460 -0.146 0.000 1.125 224 Y HN 0.290 nan 8.280 nan 0.000 0.524 225 G N 0.214 108.998 108.800 -0.026 0.000 2.207 225 G HA2 -0.055 3.905 3.960 0.000 0.000 0.216 225 G HA3 -0.055 3.905 3.960 0.000 0.000 0.216 225 G C 0.149 175.076 174.900 0.045 0.000 1.053 225 G CA -0.256 44.829 45.100 -0.025 0.000 0.764 225 G HN 0.582 nan 8.290 nan 0.000 0.495 226 A N -0.238 122.630 122.820 0.081 0.000 2.386 226 A HA 0.695 5.015 4.320 0.000 0.000 0.248 226 A C 1.434 179.058 177.584 0.067 0.000 1.082 226 A CA 1.055 53.146 52.037 0.090 0.000 0.789 226 A CB 0.531 19.579 19.000 0.080 0.000 1.025 226 A HN 0.607 nan 8.150 nan 0.000 0.490 227 K N 0.228 120.662 120.400 0.055 0.000 2.007 227 K HA -0.042 4.278 4.320 0.000 0.000 0.206 227 K C 0.547 177.175 176.600 0.047 0.000 1.047 227 K CA 1.618 57.934 56.287 0.048 0.000 0.937 227 K CB -0.051 32.472 32.500 0.038 0.000 0.718 227 K HN 0.643 nan 8.250 nan 0.000 0.438 228 K N -0.054 120.353 120.400 0.012 0.000 2.527 228 K HA 0.384 4.704 4.320 0.000 0.000 0.260 228 K C -1.829 174.694 176.600 -0.127 0.000 0.937 228 K CA -0.672 55.603 56.287 -0.020 0.000 0.826 228 K CB 1.498 33.990 32.500 -0.014 0.000 1.359 228 K HN 0.004 nan 8.250 nan 0.000 0.434 229 L N 4.577 125.669 121.223 -0.219 0.000 2.408 229 L HA 0.601 4.941 4.340 0.000 0.000 0.268 229 L C -0.905 175.690 176.870 -0.458 0.000 0.986 229 L CA -0.888 53.644 54.840 -0.514 0.000 0.820 229 L CB 1.987 43.406 42.059 -1.067 0.000 1.303 229 L HN 0.522 nan 8.230 nan 0.000 0.411 230 I N 1.480 121.801 120.570 -0.415 0.000 2.468 230 I HA 0.324 4.494 4.170 0.000 0.000 0.285 230 I C -0.458 175.515 176.117 -0.240 0.000 1.039 230 I CA -0.256 60.891 61.300 -0.256 0.000 1.074 230 I CB 2.010 39.907 38.000 -0.172 0.000 1.228 230 I HN 0.488 nan 8.210 nan 0.000 0.436 231 S N 4.761 120.392 115.700 -0.116 0.000 2.508 231 S HA 0.534 5.004 4.470 0.000 0.000 0.284 231 S C -0.262 174.332 174.600 -0.009 0.000 1.192 231 S CA -0.707 57.472 58.200 -0.034 0.000 1.070 231 S CB 1.237 64.491 63.200 0.089 0.000 1.004 231 S HN 0.782 nan 8.310 nan 0.000 0.493 232 C N 2.475 121.781 119.300 0.009 0.000 2.498 232 C HA 0.883 5.343 4.460 0.000 0.000 0.316 232 C C -0.775 174.248 174.990 0.055 0.000 1.209 232 C CA -1.355 57.660 59.018 -0.006 0.000 1.518 232 C CB -0.844 26.929 27.740 0.055 0.000 2.147 232 C HN 0.899 nan 8.230 nan 0.000 0.483 233 Y N 1.002 121.331 120.300 0.048 0.000 2.409 233 Y HA 0.683 5.233 4.550 0.000 0.000 0.339 233 Y C 1.171 177.118 175.900 0.078 0.000 1.033 233 Y CA -1.225 56.909 58.100 0.057 0.000 1.094 233 Y CB 0.747 39.233 38.460 0.043 0.000 1.210 233 Y HN 0.804 nan 8.280 nan 0.000 0.456 234 R N 0.529 121.171 120.500 0.237 0.000 2.051 234 R HA -0.073 4.267 4.340 0.000 0.000 0.225 234 R C 1.619 178.055 176.300 0.226 0.000 1.155 234 R CA 2.381 58.589 56.100 0.179 0.000 0.945 234 R CB -0.420 29.981 30.300 0.167 0.000 0.840 234 R HN 1.040 nan 8.270 nan 0.000 0.432 235 T N -2.516 112.189 114.554 0.251 0.000 2.980 235 T HA 0.390 4.740 4.350 0.000 0.000 0.239 235 T C 0.540 175.372 174.700 0.219 0.000 1.011 235 T CA 0.263 62.480 62.100 0.194 0.000 1.171 235 T CB 0.259 69.191 68.868 0.106 0.000 0.873 235 T HN 0.242 nan 8.240 nan 0.000 0.431 236 A N 1.784 124.669 122.820 0.108 0.000 2.539 236 A HA 0.788 5.108 4.320 0.000 0.000 0.296 236 A C -3.140 174.076 177.584 -0.613 0.000 1.073 236 A CA -2.025 49.892 52.037 -0.200 0.000 0.700 236 A CB 1.106 20.026 19.000 -0.132 0.000 1.296 236 A HN 0.248 nan 8.150 nan 0.000 0.405 237 P HA 0.249 nan 4.420 nan 0.000 0.271 237 P C 0.925 178.000 177.300 -0.376 0.000 1.218 237 P CA -0.302 62.239 63.100 -0.932 0.000 0.780 237 P CB 0.487 31.769 31.700 -0.697 0.000 0.901 238 M N 1.686 121.194 119.600 -0.153 0.000 2.108 238 M HA -0.117 4.363 4.480 0.000 0.000 0.261 238 M C 1.416 177.502 176.300 -0.357 0.000 1.066 238 M CA 2.776 58.038 55.300 -0.063 0.000 1.107 238 M CB -0.794 31.986 32.600 0.300 0.000 1.356 238 M HN 0.757 nan 8.290 nan 0.000 0.406 239 G N -2.312 106.300 108.800 -0.314 0.000 2.238 239 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 239 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 239 G C -0.145 174.414 174.900 -0.570 0.000 0.996 239 G CA -0.044 44.771 45.100 -0.474 0.000 0.632 239 G HN 0.414 nan 8.290 nan 0.000 0.503 240 Y N 1.493 121.484 120.300 -0.514 0.000 2.281 240 Y HA 0.549 5.099 4.550 0.000 0.000 0.337 240 Y C 1.145 176.427 175.900 -1.031 0.000 1.304 240 Y CA -0.422 57.157 58.100 -0.869 0.000 1.465 240 Y CB 0.538 38.232 38.460 -1.275 0.000 1.350 240 Y HN -0.110 nan 8.280 nan 0.000 0.575 241 K N 2.251 122.267 120.400 -0.641 0.000 2.250 241 K HA 0.101 4.421 4.320 0.000 0.000 0.285 241 K C -1.389 174.847 176.600 -0.606 0.000 1.097 241 K CA -0.087 55.903 56.287 -0.495 0.000 0.913 241 K CB -0.032 32.305 32.500 -0.272 0.000 1.179 241 K HN 0.595 nan 8.250 nan 0.000 0.462 242 W N 4.024 125.137 121.300 -0.312 0.000 2.303 242 W HA 0.208 4.868 4.660 0.000 0.000 0.334 242 W C -1.292 175.068 176.519 -0.265 0.000 1.197 242 W CA -1.716 55.346 57.345 -0.471 0.000 1.262 242 W CB -0.112 28.859 29.460 -0.816 0.000 1.153 242 W HN 0.415 nan 8.180 nan 0.000 0.596 243 P HA -0.137 nan 4.420 nan 0.000 0.270 243 P C 0.853 178.207 177.300 0.091 0.000 1.227 243 P CA 0.145 63.232 63.100 -0.022 0.000 0.788 243 P CB 0.746 32.288 31.700 -0.263 0.000 0.926 244 E N 2.286 122.545 120.200 0.099 0.000 2.169 244 E HA -0.274 4.076 4.350 0.000 0.000 0.202 244 E C 0.558 177.238 176.600 0.133 0.000 1.016 244 E CA 1.911 58.376 56.400 0.108 0.000 0.817 244 E CB -0.490 29.270 29.700 0.100 0.000 0.736 244 E HN 0.560 nan 8.360 nan 0.000 0.462 245 N N -0.611 118.194 118.700 0.175 0.000 2.376 245 N HA -0.017 4.723 4.740 0.000 0.000 0.249 245 N C -0.896 174.737 175.510 0.204 0.000 1.140 245 N CA -0.285 52.865 53.050 0.166 0.000 0.870 245 N CB -0.442 38.145 38.487 0.166 0.000 1.124 245 N HN 0.131 nan 8.380 nan 0.000 0.505 246 W N 2.108 123.398 121.300 -0.016 0.000 2.756 246 W HA 0.431 5.091 4.660 0.000 0.000 0.333 246 W C -1.714 174.758 176.519 -0.079 0.000 1.025 246 W CA -1.046 56.246 57.345 -0.088 0.000 1.246 246 W CB 1.102 30.482 29.460 -0.134 0.000 1.358 246 W HN -0.050 nan 8.180 nan 0.000 0.444 247 D N 3.543 124.127 120.400 0.306 0.000 2.269 247 D HA 0.278 4.918 4.640 0.000 0.000 0.244 247 D C -0.831 175.544 176.300 0.124 0.000 0.992 247 D CA -0.560 53.529 54.000 0.149 0.000 0.894 247 D CB 2.361 43.168 40.800 0.013 0.000 1.248 247 D HN 0.269 nan 8.370 nan 0.000 0.468 248 E N 1.004 121.256 120.200 0.087 0.000 2.151 248 E HA 0.350 4.700 4.350 0.000 0.000 0.275 248 E C -0.334 176.309 176.600 0.072 0.000 0.936 248 E CA -0.570 55.896 56.400 0.109 0.000 0.777 248 E CB 1.839 31.657 29.700 0.197 0.000 1.108 248 E HN 0.161 nan 8.360 nan 0.000 0.401 249 R N 3.290 123.760 120.500 -0.049 0.000 2.807 249 R HA 0.468 4.809 4.340 0.000 0.000 0.276 249 R C -2.557 173.493 176.300 -0.416 0.000 0.979 249 R CA -2.220 53.731 56.100 -0.249 0.000 0.928 249 R CB 1.411 31.305 30.300 -0.677 0.000 1.191 249 R HN 0.298 nan 8.270 nan 0.000 0.471 250 P HA -0.027 nan 4.420 nan 0.000 0.272 250 P C -0.498 176.603 177.300 -0.332 0.000 1.254 250 P CA -0.466 62.170 63.100 -0.773 0.000 0.795 250 P CB 0.401 31.902 31.700 -0.331 0.000 1.022 251 N N 0.049 118.598 118.700 -0.251 0.000 2.395 251 N HA -0.001 4.739 4.740 0.000 0.000 0.246 251 N C -0.464 175.085 175.510 0.064 0.000 1.246 251 N CA -0.023 53.000 53.050 -0.045 0.000 0.879 251 N CB -0.297 38.208 38.487 0.030 0.000 1.098 251 N HN 0.257 nan 8.380 nan 0.000 0.444 252 L N 3.668 124.871 121.223 -0.033 0.000 2.525 252 L HA 0.004 4.344 4.340 0.000 0.000 0.278 252 L C 1.154 177.948 176.870 -0.127 0.000 1.218 252 L CA 0.383 55.032 54.840 -0.319 0.000 0.878 252 L CB 0.537 42.180 42.059 -0.692 0.000 1.127 252 L HN 0.516 nan 8.230 nan 0.000 0.492 253 V N 2.308 122.142 119.914 -0.134 0.000 3.013 253 V HA 0.438 4.558 4.120 0.000 0.000 0.238 253 V C 0.631 176.723 176.094 -0.003 0.000 1.161 253 V CA 0.605 62.908 62.300 0.006 0.000 1.170 253 V CB -0.417 31.406 31.823 0.000 0.000 0.917 253 V HN 0.986 nan 8.190 nan 0.000 0.478 254 R N -1.027 119.433 120.500 -0.067 0.000 2.781 254 R HA 0.839 5.179 4.340 0.000 0.000 0.268 254 R C -2.142 174.167 176.300 0.015 0.000 1.047 254 R CA -0.581 55.492 56.100 -0.045 0.000 0.925 254 R CB 2.164 32.419 30.300 -0.076 0.000 1.246 254 R HN -0.008 nan 8.270 nan 0.000 0.456 255 V N 0.091 120.050 119.914 0.075 0.000 3.049 255 V HA 0.376 4.496 4.120 0.000 0.000 0.309 255 V C -1.186 175.046 176.094 0.232 0.000 1.148 255 V CA -0.612 61.772 62.300 0.140 0.000 0.990 255 V CB 2.243 34.100 31.823 0.056 0.000 1.039 255 V HN 0.855 nan 8.190 nan 0.000 0.430 256 D N 1.083 121.677 120.400 0.324 0.000 2.616 256 D HA 0.328 4.968 4.640 0.000 0.000 0.260 256 D C 1.022 177.505 176.300 0.305 0.000 1.158 256 D CA -0.133 54.051 54.000 0.307 0.000 1.085 256 D CB 2.604 43.628 40.800 0.372 0.000 1.222 256 D HN 0.499 nan 8.370 nan 0.000 0.626 257 T N -0.251 114.419 114.554 0.193 0.000 2.833 257 T HA -0.153 4.197 4.350 0.000 0.000 0.269 257 T C 1.050 175.785 174.700 0.058 0.000 1.054 257 T CA 1.618 63.783 62.100 0.109 0.000 1.135 257 T CB 0.002 68.899 68.868 0.049 0.000 0.869 257 T HN 0.523 nan 8.240 nan 0.000 0.466 258 E N -1.068 119.212 120.200 0.133 0.000 2.712 258 E HA 0.178 4.528 4.350 0.000 0.000 0.221 258 E C -0.300 176.421 176.600 0.202 0.000 0.943 258 E CA -0.374 56.086 56.400 0.100 0.000 1.259 258 E CB 0.501 30.202 29.700 0.003 0.000 1.167 258 E HN 0.237 nan 8.360 nan 0.000 0.569 259 N N 1.230 120.046 118.700 0.193 0.000 2.328 259 N HA 0.583 5.323 4.740 0.000 0.000 0.299 259 N C -1.232 174.217 175.510 -0.101 0.000 1.179 259 N CA -0.513 52.534 53.050 -0.004 0.000 0.793 259 N CB 2.136 40.512 38.487 -0.186 0.000 1.366 259 N HN 0.138 nan 8.380 nan 0.000 0.493 260 A N 1.029 123.662 122.820 -0.312 0.000 2.342 260 A HA 0.692 5.012 4.320 0.000 0.000 0.323 260 A C -1.624 175.486 177.584 -0.790 0.000 1.125 260 A CA -0.499 51.258 52.037 -0.467 0.000 0.785 260 A CB 0.528 19.237 19.000 -0.485 0.000 1.221 260 A HN 0.591 nan 8.150 nan 0.000 0.463 261 Y N 0.721 120.674 120.300 -0.578 0.000 2.393 261 Y HA 0.662 5.212 4.550 0.000 0.000 0.341 261 Y C -0.420 175.086 175.900 -0.657 0.000 0.988 261 Y CA -0.519 57.325 58.100 -0.426 0.000 1.078 261 Y CB 1.526 39.879 38.460 -0.179 0.000 1.203 261 Y HN 0.611 nan 8.280 nan 0.000 0.453 262 F N -0.499 119.484 119.950 0.055 0.000 2.613 262 F HA 0.635 5.163 4.527 0.000 0.000 0.342 262 F C 1.112 176.912 175.800 0.001 0.000 1.066 262 F CA -1.147 56.844 58.000 -0.016 0.000 1.002 262 F CB 1.176 40.132 39.000 -0.074 0.000 1.319 262 F HN 0.521 nan 8.300 nan 0.000 0.495 263 A N -0.285 122.636 122.820 0.167 0.000 2.168 263 A HA -0.064 4.256 4.320 0.000 0.000 0.215 263 A C 1.631 179.260 177.584 0.074 0.000 1.152 263 A CA 1.110 53.196 52.037 0.082 0.000 0.716 263 A CB -0.742 18.280 19.000 0.036 0.000 0.794 263 A HN 0.785 nan 8.150 nan 0.000 0.465 264 D N -0.370 120.084 120.400 0.090 0.000 2.149 264 D HA -0.069 4.571 4.640 0.000 0.000 0.194 264 D C 1.716 178.065 176.300 0.081 0.000 1.001 264 D CA 2.155 56.195 54.000 0.066 0.000 0.849 264 D CB -0.214 40.616 40.800 0.049 0.000 0.939 264 D HN 0.639 nan 8.370 nan 0.000 0.449 265 G N -0.939 107.933 108.800 0.121 0.000 2.176 265 G HA2 -0.258 3.702 3.960 0.000 0.000 0.232 265 G HA3 -0.258 3.702 3.960 0.000 0.000 0.232 265 G C 0.461 175.451 174.900 0.149 0.000 0.986 265 G CA 0.761 45.933 45.100 0.120 0.000 0.643 265 G HN 0.634 nan 8.290 nan 0.000 0.522 266 S N -0.608 115.192 115.700 0.166 0.000 2.645 266 S HA 0.822 5.292 4.470 0.000 0.000 0.266 266 S C 0.118 174.841 174.600 0.206 0.000 1.258 266 S CA 0.492 58.780 58.200 0.147 0.000 0.990 266 S CB 2.176 65.415 63.200 0.065 0.000 0.967 266 S HN 0.903 nan 8.310 nan 0.000 0.556 267 S N 0.250 116.006 115.700 0.094 0.000 2.564 267 S HA 0.673 5.143 4.470 0.000 0.000 0.274 267 S C -1.564 173.029 174.600 -0.011 0.000 1.124 267 S CA -0.723 57.439 58.200 -0.064 0.000 0.869 267 S CB 1.526 64.634 63.200 -0.153 0.000 1.105 267 S HN 0.749 nan 8.310 nan 0.000 0.472 268 E N 1.366 121.533 120.200 -0.054 0.000 2.354 268 E HA 0.195 4.545 4.350 0.000 0.000 0.283 268 E C -1.391 175.190 176.600 -0.031 0.000 0.938 268 E CA -0.643 55.756 56.400 -0.002 0.000 0.777 268 E CB 2.156 31.903 29.700 0.079 0.000 1.222 268 E HN 0.482 nan 8.360 nan 0.000 0.423 269 K N 1.321 121.716 120.400 -0.008 0.000 2.368 269 K HA 0.351 4.671 4.320 0.000 0.000 0.282 269 K C -0.785 175.843 176.600 0.047 0.000 1.035 269 K CA -0.122 56.175 56.287 0.018 0.000 0.973 269 K CB 0.668 33.178 32.500 0.017 0.000 0.957 269 K HN 0.157 nan 8.250 nan 0.000 0.474 270 V N 4.141 124.116 119.914 0.102 0.000 2.709 270 V HA 0.112 4.232 4.120 0.000 0.000 0.308 270 V C -0.230 175.994 176.094 0.217 0.000 1.062 270 V CA -0.675 61.706 62.300 0.135 0.000 0.901 270 V CB 1.921 33.806 31.823 0.105 0.000 1.003 270 V HN 0.925 nan 8.190 nan 0.000 0.425 271 D N 2.572 123.065 120.400 0.155 0.000 2.277 271 D HA 0.335 4.975 4.640 0.000 0.000 0.209 271 D C 0.462 176.897 176.300 0.225 0.000 0.970 271 D CA 1.091 55.175 54.000 0.140 0.000 0.874 271 D CB 1.175 42.039 40.800 0.108 0.000 0.982 271 D HN 0.648 nan 8.370 nan 0.000 0.504 272 A N 0.216 123.172 122.820 0.227 0.000 2.589 272 A HA 0.634 4.954 4.320 0.000 0.000 0.296 272 A C -1.490 176.086 177.584 -0.013 0.000 1.062 272 A CA -0.595 51.559 52.037 0.194 0.000 0.686 272 A CB 1.253 20.380 19.000 0.212 0.000 1.282 272 A HN 0.003 nan 8.150 nan 0.000 0.404 273 I N 1.780 122.297 120.570 -0.088 0.000 2.436 273 I HA 0.447 4.617 4.170 0.000 0.000 0.289 273 I C -0.950 175.037 176.117 -0.217 0.000 1.010 273 I CA -0.308 60.847 61.300 -0.241 0.000 1.098 273 I CB 1.806 39.554 38.000 -0.421 0.000 1.266 273 I HN 0.483 nan 8.210 nan 0.000 0.434 274 I N 6.965 127.386 120.570 -0.249 0.000 2.382 274 I HA 0.317 4.487 4.170 0.000 0.000 0.285 274 I C -0.425 175.561 176.117 -0.218 0.000 1.007 274 I CA -0.519 60.641 61.300 -0.232 0.000 1.142 274 I CB 1.364 39.163 38.000 -0.335 0.000 1.289 274 I HN 0.337 nan 8.210 nan 0.000 0.453 275 L N 6.165 127.283 121.223 -0.175 0.000 2.325 275 L HA 0.200 4.540 4.340 0.000 0.000 0.284 275 L C -0.131 176.518 176.870 -0.367 0.000 1.089 275 L CA -0.197 54.551 54.840 -0.154 0.000 0.836 275 L CB 0.460 42.525 42.059 0.010 0.000 1.184 275 L HN 0.737 nan 8.230 nan 0.000 0.444 276 C N 1.351 120.507 119.300 -0.239 0.000 2.438 276 C HA 0.150 4.610 4.460 0.000 0.000 0.366 276 C C 1.716 176.657 174.990 -0.082 0.000 1.390 276 C CA -0.384 58.494 59.018 -0.233 0.000 1.725 276 C CB -1.408 26.250 27.740 -0.138 0.000 2.664 276 C HN 0.862 nan 8.230 nan 0.000 0.578 277 T N -2.198 112.327 114.554 -0.049 0.000 3.105 277 T HA 0.483 4.833 4.350 0.000 0.000 0.253 277 T C 1.037 175.903 174.700 0.277 0.000 1.047 277 T CA 0.628 62.837 62.100 0.182 0.000 0.944 277 T CB 0.247 69.275 68.868 0.267 0.000 1.016 277 T HN 1.031 nan 8.240 nan 0.000 0.544 278 G N 0.832 109.727 108.800 0.159 0.000 2.660 278 G HA2 -0.039 3.921 3.960 0.000 0.000 0.215 278 G HA3 -0.039 3.921 3.960 0.000 0.000 0.215 278 G C -1.074 173.773 174.900 -0.089 0.000 1.345 278 G CA -0.717 44.478 45.100 0.158 0.000 0.877 278 G HN 0.456 nan 8.290 nan 0.000 0.549 279 Y N -0.746 119.758 120.300 0.340 0.000 2.634 279 Y HA 0.731 5.281 4.550 0.000 0.000 0.340 279 Y C 0.886 176.881 175.900 0.158 0.000 1.058 279 Y CA -0.519 57.712 58.100 0.219 0.000 1.081 279 Y CB 1.810 40.410 38.460 0.234 0.000 1.295 279 Y HN 0.825 nan 8.280 nan 0.000 0.487 280 I N -1.716 118.991 120.570 0.229 0.000 2.603 280 I HA 0.579 4.749 4.170 0.000 0.000 0.300 280 I C -1.140 175.004 176.117 0.046 0.000 1.017 280 I CA -1.056 60.332 61.300 0.146 0.000 1.098 280 I CB 1.829 39.889 38.000 0.101 0.000 1.279 280 I HN 0.528 nan 8.210 nan 0.000 0.437 281 H N 3.426 122.477 119.070 -0.032 0.000 3.017 281 H HA 0.324 4.880 4.556 0.000 0.000 0.276 281 H C -1.056 174.094 175.328 -0.297 0.000 1.062 281 H CA 0.662 56.590 56.048 -0.200 0.000 1.486 281 H CB -0.140 29.566 29.762 -0.093 0.000 1.507 281 H HN 0.554 nan 8.280 nan 0.000 0.508 282 H N 3.547 122.217 119.070 -0.666 0.000 2.924 282 H HA 0.276 4.832 4.556 0.000 0.000 0.333 282 H C -1.643 173.239 175.328 -0.742 0.000 0.979 282 H CA -1.107 54.651 56.048 -0.484 0.000 1.326 282 H CB 0.135 29.759 29.762 -0.230 0.000 1.600 282 H HN 0.431 nan 8.280 nan 0.000 0.520 283 F N 7.176 126.825 119.950 -0.501 0.000 2.564 283 F HA 0.295 4.822 4.527 0.000 0.000 0.361 283 F C -1.786 173.482 175.800 -0.886 0.000 1.161 283 F CA -2.069 55.462 58.000 -0.780 0.000 1.198 283 F CB 1.583 40.175 39.000 -0.679 0.000 1.424 283 F HN 0.485 nan 8.300 nan 0.000 0.517 284 P HA -0.119 nan 4.420 nan 0.000 0.234 284 P C 0.896 178.107 177.300 -0.148 0.000 1.167 284 P CA 0.916 63.801 63.100 -0.358 0.000 0.763 284 P CB -0.285 31.302 31.700 -0.189 0.000 0.835 285 F N -2.470 117.493 119.950 0.022 0.000 2.693 285 F HA 0.431 4.958 4.527 0.000 0.000 0.303 285 F C 0.159 176.072 175.800 0.189 0.000 1.097 285 F CA -0.814 57.240 58.000 0.090 0.000 1.330 285 F CB -0.481 38.560 39.000 0.069 0.000 1.067 285 F HN -0.322 nan 8.300 nan 0.000 0.565 286 L N 1.664 122.800 121.223 -0.146 0.000 2.365 286 L HA 0.449 4.789 4.340 0.000 0.000 0.273 286 L C -0.534 176.329 176.870 -0.012 0.000 1.000 286 L CA -1.165 53.632 54.840 -0.071 0.000 0.819 286 L CB 1.304 43.172 42.059 -0.318 0.000 1.284 286 L HN -0.020 nan 8.230 nan 0.000 0.418 287 N N 0.864 119.609 118.700 0.075 0.000 2.413 287 N HA 0.158 4.898 4.740 0.000 0.000 0.266 287 N C 0.441 175.956 175.510 0.008 0.000 1.238 287 N CA -0.527 52.560 53.050 0.062 0.000 0.972 287 N CB 0.595 39.160 38.487 0.130 0.000 1.210 287 N HN 0.445 nan 8.380 nan 0.000 0.547 288 D N -0.052 120.371 120.400 0.039 0.000 2.263 288 D HA -0.144 4.496 4.640 0.000 0.000 0.208 288 D C 1.023 177.389 176.300 0.110 0.000 0.971 288 D CA 0.852 54.889 54.000 0.061 0.000 0.867 288 D CB -0.173 40.665 40.800 0.064 0.000 0.929 288 D HN 0.592 nan 8.370 nan 0.000 0.492 289 D N 0.076 120.534 120.400 0.097 0.000 2.263 289 D HA -0.154 4.486 4.640 0.000 0.000 0.208 289 D C 1.735 178.175 176.300 0.233 0.000 0.971 289 D CA 0.658 54.748 54.000 0.151 0.000 0.867 289 D CB -0.350 40.517 40.800 0.113 0.000 0.929 289 D HN 0.296 nan 8.370 nan 0.000 0.492 290 L N -1.287 119.894 121.223 -0.070 0.000 2.920 290 L HA 0.232 4.572 4.340 0.000 0.000 0.257 290 L C 1.050 177.249 176.870 -1.117 0.000 1.150 290 L CA -0.473 53.945 54.840 -0.703 0.000 0.959 290 L CB 0.718 42.239 42.059 -0.896 0.000 1.321 290 L HN -0.161 nan 8.230 nan 0.000 0.555 291 R N 1.857 122.062 120.500 -0.491 0.000 2.202 291 R HA 0.280 4.620 4.340 0.000 0.000 0.334 291 R C -0.637 175.481 176.300 -0.303 0.000 1.036 291 R CA -0.669 55.184 56.100 -0.412 0.000 0.878 291 R CB 0.994 31.211 30.300 -0.139 0.000 1.067 291 R HN -0.064 nan 8.270 nan 0.000 0.457 292 L N 5.765 126.684 121.223 -0.507 0.000 2.462 292 L HA 0.162 4.502 4.340 0.000 0.000 0.272 292 L C -1.131 175.762 176.870 0.037 0.000 1.166 292 L CA 0.423 55.097 54.840 -0.277 0.000 0.880 292 L CB 1.204 42.800 42.059 -0.770 0.000 1.142 292 L HN 0.366 nan 8.230 nan 0.000 0.473 293 V N 5.314 125.261 119.914 0.055 0.000 2.444 293 V HA 0.711 4.831 4.120 0.000 0.000 0.294 293 V C 0.013 176.068 176.094 -0.065 0.000 1.022 293 V CA -0.291 62.029 62.300 0.033 0.000 0.850 293 V CB 1.457 33.315 31.823 0.057 0.000 0.992 293 V HN 0.919 nan 8.190 nan 0.000 0.426 294 T N 3.923 118.385 114.554 -0.153 0.000 2.893 294 T HA 0.306 4.656 4.350 0.000 0.000 0.337 294 T C -1.189 173.384 174.700 -0.211 0.000 1.587 294 T CA -0.760 61.201 62.100 -0.232 0.000 1.066 294 T CB 1.512 70.149 68.868 -0.386 0.000 1.414 294 T HN 0.827 nan 8.240 nan 0.000 0.488 295 N N 2.484 121.114 118.700 -0.116 0.000 2.445 295 N HA 0.201 4.941 4.740 0.000 0.000 0.264 295 N C -0.306 175.194 175.510 -0.016 0.000 1.227 295 N CA -0.433 52.596 53.050 -0.035 0.000 0.963 295 N CB 0.302 38.780 38.487 -0.015 0.000 1.188 295 N HN 0.594 nan 8.380 nan 0.000 0.491 296 N N -0.146 118.635 118.700 0.136 0.000 2.431 296 N HA 0.085 4.825 4.740 0.000 0.000 0.265 296 N C -0.632 174.984 175.510 0.177 0.000 1.184 296 N CA -0.132 53.056 53.050 0.231 0.000 0.943 296 N CB 0.053 38.771 38.487 0.386 0.000 1.080 296 N HN 0.710 nan 8.380 nan 0.000 0.477 297 R N 1.930 122.515 120.500 0.141 0.000 2.728 297 R HA 0.270 4.610 4.340 0.000 0.000 0.274 297 R C -0.278 176.130 176.300 0.180 0.000 1.030 297 R CA -0.865 55.325 56.100 0.150 0.000 0.876 297 R CB 0.151 30.506 30.300 0.092 0.000 1.259 297 R HN 0.270 nan 8.270 nan 0.000 0.468 298 L N -0.362 121.001 121.223 0.233 0.000 2.217 298 L HA 0.168 4.508 4.340 0.000 0.000 0.211 298 L C 0.404 177.503 176.870 0.382 0.000 1.107 298 L CA 0.920 55.958 54.840 0.331 0.000 0.783 298 L CB 0.084 42.341 42.059 0.330 0.000 0.919 298 L HN 0.455 nan 8.230 nan 0.000 0.442 299 W N 1.843 123.189 121.300 0.076 0.000 2.387 299 W HA 0.300 4.960 4.660 0.000 0.000 0.285 299 W C -2.795 173.729 176.519 0.008 0.000 1.011 299 W CA -1.906 55.469 57.345 0.050 0.000 1.576 299 W CB 1.109 30.665 29.460 0.160 0.000 1.540 299 W HN -0.180 nan 8.180 nan 0.000 0.383 300 P HA 0.009 nan 4.420 nan 0.000 0.269 300 P C -0.251 176.791 177.300 -0.430 0.000 1.209 300 P CA -0.054 62.848 63.100 -0.331 0.000 0.776 300 P CB 1.049 32.535 31.700 -0.358 0.000 0.876 301 L N 2.973 124.085 121.223 -0.186 0.000 2.399 301 L HA 0.285 4.625 4.340 0.000 0.000 0.266 301 L C 0.755 177.556 176.870 -0.115 0.000 1.114 301 L CA 0.434 55.220 54.840 -0.090 0.000 0.804 301 L CB -0.590 41.471 42.059 0.003 0.000 1.146 301 L HN 0.516 nan 8.230 nan 0.000 0.451 302 N N 0.861 119.508 118.700 -0.089 0.000 3.003 302 N HA -0.165 4.575 4.740 0.000 0.000 0.237 302 N C -1.236 174.226 175.510 -0.079 0.000 0.969 302 N CA 0.557 53.503 53.050 -0.173 0.000 0.941 302 N CB -1.172 37.097 38.487 -0.363 0.000 1.098 302 N HN 0.341 nan 8.380 nan 0.000 0.563 303 L N 1.282 122.482 121.223 -0.039 0.000 2.388 303 L HA 0.375 4.715 4.340 0.000 0.000 0.267 303 L C -0.301 176.613 176.870 0.073 0.000 0.995 303 L CA -0.882 53.976 54.840 0.031 0.000 0.864 303 L CB 0.566 42.553 42.059 -0.120 0.000 1.216 303 L HN 0.096 nan 8.230 nan 0.000 0.430 304 Y N 5.339 125.696 120.300 0.095 0.000 2.620 304 Y HA -0.029 4.521 4.550 0.000 0.000 0.330 304 Y C 1.064 177.072 175.900 0.180 0.000 1.186 304 Y CA -0.131 58.067 58.100 0.164 0.000 1.467 304 Y CB 0.413 38.976 38.460 0.172 0.000 1.262 304 Y HN 0.497 nan 8.280 nan 0.000 0.550 305 K N 4.002 124.129 120.400 -0.454 0.000 2.960 305 K HA -0.251 4.069 4.320 0.000 0.000 0.259 305 K C 0.974 177.565 176.600 -0.015 0.000 1.025 305 K CA 1.077 57.150 56.287 -0.357 0.000 0.756 305 K CB -2.031 29.988 32.500 -0.801 0.000 1.221 305 K HN 1.410 nan 8.250 nan 0.000 0.483 306 G N -0.975 107.715 108.800 -0.184 0.000 2.168 306 G HA2 -0.387 3.573 3.960 0.000 0.000 0.263 306 G HA3 -0.387 3.573 3.960 0.000 0.000 0.263 306 G C 0.579 175.469 174.900 -0.017 0.000 0.977 306 G CA 1.335 46.184 45.100 -0.419 0.000 0.659 306 G HN 0.999 nan 8.290 nan 0.000 0.533 307 V N -3.709 116.304 119.914 0.165 0.000 3.294 307 V HA 0.544 4.664 4.120 0.000 0.000 0.255 307 V C 0.762 177.130 176.094 0.457 0.000 1.528 307 V CA 0.840 63.348 62.300 0.346 0.000 1.086 307 V CB 0.670 32.738 31.823 0.408 0.000 0.906 307 V HN 0.539 nan 8.190 nan 0.000 0.433 308 V N 2.741 122.918 119.914 0.439 0.000 2.432 308 V HA 0.277 4.397 4.120 0.000 0.000 0.275 308 V C -0.136 176.152 176.094 0.322 0.000 1.043 308 V CA -0.490 62.014 62.300 0.340 0.000 0.925 308 V CB 1.135 33.205 31.823 0.411 0.000 0.985 308 V HN 0.635 nan 8.190 nan 0.000 0.466 309 W N 5.013 126.348 121.300 0.058 0.000 2.356 309 W HA 0.176 4.836 4.660 0.000 0.000 0.311 309 W C 0.724 177.259 176.519 0.026 0.000 1.328 309 W CA -0.420 56.983 57.345 0.098 0.000 1.251 309 W CB 0.815 30.369 29.460 0.157 0.000 1.280 309 W HN 0.814 nan 8.180 nan 0.000 0.524 310 E N 2.406 122.384 120.200 -0.371 0.000 2.152 310 E HA -0.195 4.155 4.350 0.000 0.000 0.192 310 E C 1.171 177.533 176.600 -0.397 0.000 0.983 310 E CA 1.019 57.232 56.400 -0.311 0.000 0.818 310 E CB 0.229 29.781 29.700 -0.247 0.000 0.758 310 E HN 0.478 nan 8.360 nan 0.000 0.467 311 D N 0.513 120.477 120.400 -0.727 0.000 2.317 311 D HA -0.044 4.597 4.640 0.000 0.000 0.211 311 D C 0.393 176.575 176.300 -0.197 0.000 0.966 311 D CA 0.732 54.471 54.000 -0.434 0.000 0.876 311 D CB 0.128 40.669 40.800 -0.431 0.000 0.927 311 D HN -0.011 nan 8.370 nan 0.000 0.519 312 N N -0.169 118.479 118.700 -0.087 0.000 2.701 312 N HA 0.084 4.824 4.740 0.000 0.000 0.258 312 N C -2.621 172.936 175.510 0.078 0.000 1.262 312 N CA -1.217 51.837 53.050 0.006 0.000 0.780 312 N CB 1.652 40.131 38.487 -0.013 0.000 1.380 312 N HN -0.255 nan 8.380 nan 0.000 0.548 313 P HA 0.098 nan 4.420 nan 0.000 0.252 313 P C 0.291 177.527 177.300 -0.107 0.000 1.265 313 P CA 0.581 63.652 63.100 -0.049 0.000 0.775 313 P CB 0.170 31.869 31.700 -0.002 0.000 1.128 314 K N -1.512 118.909 120.400 0.034 0.000 2.374 314 K HA 0.147 4.467 4.320 0.000 0.000 0.196 314 K C 0.121 176.823 176.600 0.170 0.000 1.023 314 K CA -0.093 56.350 56.287 0.260 0.000 1.103 314 K CB 0.113 32.778 32.500 0.275 0.000 0.848 314 K HN 0.132 nan 8.250 nan 0.000 0.528 315 F N 0.880 120.686 119.950 -0.240 0.000 2.436 315 F HA 0.400 4.927 4.527 0.000 0.000 0.340 315 F C -0.705 174.770 175.800 -0.542 0.000 1.113 315 F CA -1.032 56.753 58.000 -0.358 0.000 1.022 315 F CB 0.752 39.587 39.000 -0.274 0.000 1.128 315 F HN -0.247 nan 8.300 nan 0.000 0.466 316 F N 4.163 123.874 119.950 -0.398 0.000 2.579 316 F HA 0.529 5.056 4.527 0.000 0.000 0.324 316 F C -1.309 174.270 175.800 -0.368 0.000 1.058 316 F CA -1.056 56.853 58.000 -0.152 0.000 0.944 316 F CB 1.541 40.471 39.000 -0.116 0.000 1.245 316 F HN 0.251 nan 8.300 nan 0.000 0.477 317 Y N 2.449 122.874 120.300 0.208 0.000 2.376 317 Y HA 0.569 5.119 4.550 0.000 0.000 0.340 317 Y C -0.554 175.441 175.900 0.158 0.000 0.965 317 Y CA -1.017 57.158 58.100 0.125 0.000 1.078 317 Y CB 1.580 40.106 38.460 0.111 0.000 1.193 317 Y HN 0.187 nan 8.280 nan 0.000 0.452 318 I N 2.282 123.019 120.570 0.279 0.000 2.404 318 I HA 0.359 4.529 4.170 0.000 0.000 0.293 318 I C 0.936 177.217 176.117 0.274 0.000 0.992 318 I CA -0.650 60.799 61.300 0.248 0.000 1.149 318 I CB 1.048 39.133 38.000 0.141 0.000 1.315 318 I HN 0.906 nan 8.210 nan 0.000 0.446 319 G N 5.853 114.885 108.800 0.387 0.000 2.198 319 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 319 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 319 G C 0.699 175.868 174.900 0.448 0.000 1.025 319 G CA -0.022 45.370 45.100 0.488 0.000 0.769 319 G HN 0.476 nan 8.290 nan 0.000 0.507 320 M N -0.800 118.993 119.600 0.322 0.000 2.556 320 M HA 0.179 4.659 4.480 0.000 0.000 0.245 320 M C 1.321 177.589 176.300 -0.054 0.000 1.128 320 M CA 0.681 56.076 55.300 0.157 0.000 1.069 320 M CB -0.314 32.357 32.600 0.117 0.000 1.469 320 M HN 0.392 nan 8.290 nan 0.000 0.494 321 Q N 0.959 120.840 119.800 0.136 0.000 2.417 321 Q HA 0.102 4.442 4.340 0.000 0.000 0.241 321 Q C -0.029 176.168 176.000 0.329 0.000 1.008 321 Q CA 0.146 56.040 55.803 0.151 0.000 0.901 321 Q CB 0.363 29.222 28.738 0.202 0.000 1.259 321 Q HN 0.053 nan 8.270 nan 0.000 0.489 322 D N 0.362 120.963 120.400 0.335 0.000 2.368 322 D HA 0.015 4.655 4.640 0.000 0.000 0.240 322 D C -0.939 175.619 176.300 0.430 0.000 1.169 322 D CA 0.126 54.401 54.000 0.459 0.000 0.906 322 D CB 0.660 41.690 40.800 0.383 0.000 1.187 322 D HN 0.295 nan 8.370 nan 0.000 0.435 323 Q N 2.018 122.035 119.800 0.361 0.000 2.339 323 Q HA 0.298 4.638 4.340 0.000 0.000 0.268 323 Q C -0.307 175.704 176.000 0.017 0.000 1.027 323 Q CA -0.580 55.393 55.803 0.284 0.000 0.759 323 Q CB 1.622 30.581 28.738 0.370 0.000 1.244 323 Q HN 0.619 nan 8.270 nan 0.000 0.464 324 W N 0.709 122.110 121.300 0.168 0.000 2.924 324 W HA 0.151 4.811 4.660 0.000 0.000 0.273 324 W C 0.057 176.515 176.519 -0.102 0.000 1.046 324 W CA -0.037 57.247 57.345 -0.101 0.000 1.788 324 W CB 0.143 29.470 29.460 -0.221 0.000 1.127 324 W HN 0.515 nan 8.180 nan 0.000 0.571 325 Y N 1.753 122.213 120.300 0.268 0.000 2.426 325 Y HA 0.118 4.668 4.550 0.000 0.000 0.344 325 Y C 1.511 177.426 175.900 0.026 0.000 1.256 325 Y CA 0.778 59.012 58.100 0.223 0.000 1.451 325 Y CB 0.726 39.314 38.460 0.213 0.000 1.342 325 Y HN -0.056 nan 8.280 nan 0.000 0.600 326 S N -0.093 115.602 115.700 -0.007 0.000 4.002 326 S HA 0.109 4.579 4.470 0.000 0.000 0.167 326 S C 1.253 175.353 174.600 -0.832 0.000 0.914 326 S CA -0.203 57.757 58.200 -0.400 0.000 1.110 326 S CB -0.291 62.851 63.200 -0.097 0.000 1.714 326 S HN 0.350 nan 8.310 nan 0.000 0.858 327 F N 3.413 123.171 119.950 -0.319 0.000 2.027 327 F HA -0.082 4.445 4.527 0.000 0.000 0.297 327 F C 2.675 178.463 175.800 -0.020 0.000 1.129 327 F CA 1.223 59.219 58.000 -0.008 0.000 1.195 327 F CB -1.821 37.150 39.000 -0.048 0.000 0.960 327 F HN 0.426 nan 8.300 nan 0.000 0.485 328 N N 0.262 119.071 118.700 0.181 0.000 2.217 328 N HA -0.328 4.412 4.740 0.000 0.000 0.195 328 N C 1.976 177.485 175.510 -0.002 0.000 0.950 328 N CA 2.552 55.670 53.050 0.113 0.000 0.910 328 N CB -0.507 38.087 38.487 0.178 0.000 1.073 328 N HN 0.342 nan 8.380 nan 0.000 0.663 329 M N -0.305 119.238 119.600 -0.095 0.000 2.099 329 M HA -0.143 4.337 4.480 0.000 0.000 0.262 329 M C 1.712 177.989 176.300 -0.039 0.000 1.067 329 M CA 1.435 56.657 55.300 -0.129 0.000 1.124 329 M CB -0.141 32.401 32.600 -0.096 0.000 1.353 329 M HN 0.029 nan 8.290 nan 0.000 0.410 330 F N 1.188 121.252 119.950 0.190 0.000 2.120 330 F HA -0.256 4.271 4.527 0.000 0.000 0.300 330 F C 1.997 177.853 175.800 0.092 0.000 1.095 330 F CA 1.269 59.373 58.000 0.174 0.000 1.249 330 F CB -1.763 37.380 39.000 0.238 0.000 0.995 330 F HN 0.227 nan 8.300 nan 0.000 0.480 331 D N 0.333 120.846 120.400 0.189 0.000 2.106 331 D HA -0.188 4.452 4.640 0.000 0.000 0.191 331 D C 2.388 178.512 176.300 -0.293 0.000 0.997 331 D CA 1.795 55.763 54.000 -0.053 0.000 0.834 331 D CB -0.758 39.817 40.800 -0.376 0.000 0.956 331 D HN 0.225 nan 8.370 nan 0.000 0.448 332 A N 0.502 123.051 122.820 -0.451 0.000 1.933 332 A HA -0.241 4.079 4.320 0.000 0.000 0.218 332 A C 2.102 179.624 177.584 -0.103 0.000 1.175 332 A CA 1.596 53.383 52.037 -0.417 0.000 0.628 332 A CB -0.627 18.142 19.000 -0.385 0.000 0.814 332 A HN 0.262 nan 8.150 nan 0.000 0.444 333 Q N -0.702 119.092 119.800 -0.010 0.000 2.084 333 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 333 Q C 2.402 178.491 176.000 0.148 0.000 0.978 333 Q CA 1.503 57.377 55.803 0.117 0.000 0.844 333 Q CB -0.360 28.501 28.738 0.206 0.000 0.898 333 Q HN 0.695 nan 8.270 nan 0.000 0.426 334 A N 0.245 123.150 122.820 0.142 0.000 1.930 334 A HA -0.130 4.190 4.320 0.000 0.000 0.215 334 A C 1.717 179.265 177.584 -0.061 0.000 1.176 334 A CA 0.482 52.541 52.037 0.035 0.000 0.632 334 A CB -0.856 18.186 19.000 0.069 0.000 0.819 334 A HN 0.509 nan 8.150 nan 0.000 0.445 335 W N -1.223 119.957 121.300 -0.199 0.000 2.342 335 W HA -0.229 4.431 4.660 0.000 0.000 0.297 335 W C 2.178 178.603 176.519 -0.156 0.000 1.213 335 W CA 1.737 58.969 57.345 -0.189 0.000 1.251 335 W CB -0.448 28.949 29.460 -0.104 0.000 1.136 335 W HN 0.607 nan 8.180 nan 0.000 0.526 336 Y N 1.032 121.349 120.300 0.028 0.000 2.133 336 Y HA -0.134 4.416 4.550 0.000 0.000 0.287 336 Y C 2.486 178.320 175.900 -0.109 0.000 1.134 336 Y CA 2.410 60.495 58.100 -0.025 0.000 1.133 336 Y CB -1.002 37.447 38.460 -0.018 0.000 0.987 336 Y HN -0.135 nan 8.280 nan 0.000 0.502 337 A N 1.432 124.105 122.820 -0.246 0.000 1.903 337 A HA -0.352 3.968 4.320 0.000 0.000 0.219 337 A C 2.347 179.495 177.584 -0.726 0.000 1.191 337 A CA 2.785 54.481 52.037 -0.568 0.000 0.638 337 A CB -1.066 17.627 19.000 -0.513 0.000 0.823 337 A HN 0.684 nan 8.150 nan 0.000 0.451 338 R N -0.663 119.436 120.500 -0.668 0.000 2.081 338 R HA -0.153 4.187 4.340 0.000 0.000 0.235 338 R C 1.272 177.241 176.300 -0.550 0.000 1.131 338 R CA 2.013 57.615 56.100 -0.831 0.000 0.960 338 R CB -0.571 28.944 30.300 -1.308 0.000 0.856 338 R HN 0.345 nan 8.270 nan 0.000 0.436 339 D N 0.234 120.374 120.400 -0.432 0.000 2.224 339 D HA -0.114 4.526 4.640 0.000 0.000 0.205 339 D C 1.894 178.033 176.300 -0.268 0.000 0.965 339 D CA 1.247 55.078 54.000 -0.281 0.000 0.852 339 D CB 0.070 40.775 40.800 -0.158 0.000 0.947 339 D HN 0.229 nan 8.370 nan 0.000 0.494 340 V N 0.034 119.716 119.914 -0.387 0.000 2.379 340 V HA -0.144 3.976 4.120 0.000 0.000 0.245 340 V C 2.051 178.026 176.094 -0.200 0.000 1.044 340 V CA 1.070 63.228 62.300 -0.237 0.000 1.036 340 V CB -0.402 31.316 31.823 -0.175 0.000 0.664 340 V HN 0.086 nan 8.190 nan 0.000 0.453 341 I N -0.059 120.280 120.570 -0.385 0.000 2.286 341 I HA -0.220 3.950 4.170 0.000 0.000 0.248 341 I C 2.522 178.446 176.117 -0.322 0.000 1.115 341 I CA 2.130 63.086 61.300 -0.572 0.000 1.392 341 I CB -0.184 37.428 38.000 -0.647 0.000 1.065 341 I HN 0.297 nan 8.210 nan 0.000 0.418 342 M N -0.170 119.315 119.600 -0.192 0.000 2.618 342 M HA 0.132 4.612 4.480 0.000 0.000 0.240 342 M C 1.411 177.685 176.300 -0.044 0.000 1.123 342 M CA 0.699 55.948 55.300 -0.086 0.000 1.060 342 M CB 0.158 32.710 32.600 -0.081 0.000 1.535 342 M HN 0.447 nan 8.290 nan 0.000 0.507 343 G N 0.993 109.770 108.800 -0.038 0.000 2.148 343 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 343 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 343 G C 0.942 175.845 174.900 0.004 0.000 0.981 343 G CA 0.543 45.648 45.100 0.009 0.000 0.670 343 G HN 0.464 nan 8.290 nan 0.000 0.528 344 R N -0.821 119.665 120.500 -0.023 0.000 2.119 344 R HA 0.298 4.638 4.340 0.000 0.000 0.222 344 R C 0.872 177.182 176.300 0.017 0.000 1.088 344 R CA 0.818 56.913 56.100 -0.007 0.000 0.984 344 R CB 0.093 30.378 30.300 -0.026 0.000 0.884 344 R HN 0.431 nan 8.270 nan 0.000 0.447 345 L N 2.756 123.984 121.223 0.008 0.000 2.433 345 L HA 0.369 4.709 4.340 0.000 0.000 0.256 345 L C -2.304 174.615 176.870 0.082 0.000 1.063 345 L CA -2.094 52.782 54.840 0.060 0.000 0.922 345 L CB 1.628 43.731 42.059 0.075 0.000 1.238 345 L HN -0.123 nan 8.230 nan 0.000 0.466 346 P HA 0.051 nan 4.420 nan 0.000 0.268 346 P C -0.477 176.902 177.300 0.132 0.000 1.204 346 P CA -0.476 62.683 63.100 0.098 0.000 0.768 346 P CB 1.132 32.880 31.700 0.080 0.000 0.842 347 L N 5.726 127.024 121.223 0.126 0.000 2.426 347 L HA 0.271 4.611 4.340 0.000 0.000 0.271 347 L C -1.116 175.772 176.870 0.030 0.000 1.169 347 L CA -1.328 53.578 54.840 0.110 0.000 0.836 347 L CB -1.124 40.987 42.059 0.087 0.000 1.112 347 L HN 0.420 nan 8.230 nan 0.000 0.465 348 P HA 0.240 nan 4.420 nan 0.000 0.289 348 P C -0.600 176.643 177.300 -0.096 0.000 1.299 348 P CA -0.593 62.472 63.100 -0.058 0.000 0.766 348 P CB 0.307 31.962 31.700 -0.075 0.000 1.226 349 S N -1.238 114.422 115.700 -0.067 0.000 2.600 349 S HA 0.085 4.555 4.470 0.000 0.000 0.265 349 S C 1.290 175.831 174.600 -0.098 0.000 1.325 349 S CA -0.306 57.857 58.200 -0.062 0.000 1.002 349 S CB 0.537 63.717 63.200 -0.034 0.000 0.921 349 S HN 0.511 nan 8.310 nan 0.000 0.554 350 K N 0.839 121.191 120.400 -0.081 0.000 2.063 350 K HA -0.170 4.150 4.320 0.000 0.000 0.208 350 K C 2.018 178.575 176.600 -0.072 0.000 1.048 350 K CA 1.874 58.106 56.287 -0.090 0.000 0.928 350 K CB -0.327 32.127 32.500 -0.076 0.000 0.713 350 K HN 0.804 nan 8.250 nan 0.000 0.442 351 E N 0.345 120.517 120.200 -0.047 0.000 2.085 351 E HA -0.220 4.130 4.350 0.000 0.000 0.194 351 E C 1.924 178.515 176.600 -0.016 0.000 0.994 351 E CA 1.660 58.045 56.400 -0.026 0.000 0.801 351 E CB -0.004 29.686 29.700 -0.015 0.000 0.743 351 E HN 0.441 nan 8.360 nan 0.000 0.453 352 E N 0.379 120.561 120.200 -0.030 0.000 2.106 352 E HA -0.150 4.200 4.350 0.000 0.000 0.192 352 E C 2.133 178.726 176.600 -0.012 0.000 0.984 352 E CA 0.894 57.287 56.400 -0.011 0.000 0.806 352 E CB -0.069 29.620 29.700 -0.018 0.000 0.750 352 E HN 0.266 nan 8.360 nan 0.000 0.458 353 M N 0.595 120.118 119.600 -0.129 0.000 2.086 353 M HA -0.192 4.288 4.480 0.000 0.000 0.261 353 M C 2.307 178.681 176.300 0.123 0.000 1.067 353 M CA 1.444 56.648 55.300 -0.159 0.000 1.116 353 M CB -0.186 32.213 32.600 -0.334 0.000 1.348 353 M HN -0.102 nan 8.290 nan 0.000 0.407 354 K N 0.433 120.866 120.400 0.055 0.000 2.026 354 K HA -0.076 4.244 4.320 0.000 0.000 0.208 354 K C 1.925 178.597 176.600 0.120 0.000 1.048 354 K CA 1.676 58.011 56.287 0.081 0.000 0.929 354 K CB -0.387 32.125 32.500 0.019 0.000 0.713 354 K HN 0.316 nan 8.250 nan 0.000 0.439 355 A N 1.079 123.956 122.820 0.096 0.000 1.908 355 A HA -0.254 4.066 4.320 0.000 0.000 0.218 355 A C 2.091 179.764 177.584 0.148 0.000 1.181 355 A CA 2.094 54.190 52.037 0.097 0.000 0.627 355 A CB -0.796 18.243 19.000 0.065 0.000 0.818 355 A HN 0.479 nan 8.150 nan 0.000 0.445 356 D N -0.390 120.144 120.400 0.222 0.000 2.092 356 D HA -0.123 4.517 4.640 0.000 0.000 0.193 356 D C 2.045 178.596 176.300 0.417 0.000 0.994 356 D CA 1.743 55.942 54.000 0.331 0.000 0.828 356 D CB 0.043 41.136 40.800 0.489 0.000 0.963 356 D HN 0.357 nan 8.370 nan 0.000 0.450 357 S N 0.209 116.180 115.700 0.452 0.000 2.399 357 S HA -0.174 4.296 4.470 0.000 0.000 0.231 357 S C 1.910 176.757 174.600 0.412 0.000 1.022 357 S CA 0.985 59.522 58.200 0.562 0.000 0.983 357 S CB -0.227 63.274 63.200 0.502 0.000 0.803 357 S HN 0.373 nan 8.310 nan 0.000 0.480 358 M N 1.511 121.258 119.600 0.246 0.000 2.086 358 M HA -0.128 4.352 4.480 0.000 0.000 0.261 358 M C 2.163 178.504 176.300 0.069 0.000 1.067 358 M CA 1.632 57.021 55.300 0.148 0.000 1.116 358 M CB -0.399 32.258 32.600 0.094 0.000 1.348 358 M HN 0.341 nan 8.290 nan 0.000 0.407 359 A N -0.126 122.711 122.820 0.029 0.000 1.892 359 A HA -0.235 4.085 4.320 0.000 0.000 0.218 359 A C 1.679 179.094 177.584 -0.281 0.000 1.188 359 A CA 1.951 53.913 52.037 -0.125 0.000 0.631 359 A CB -1.573 17.328 19.000 -0.166 0.000 0.822 359 A HN 0.822 nan 8.150 nan 0.000 0.447 360 W N -0.629 120.464 121.300 -0.344 0.000 2.374 360 W HA -0.086 4.574 4.660 0.000 0.000 0.288 360 W C 2.460 178.635 176.519 -0.572 0.000 1.218 360 W CA 1.524 58.429 57.345 -0.732 0.000 1.245 360 W CB -0.133 28.222 29.460 -1.841 0.000 1.126 360 W HN 0.345 nan 8.180 nan 0.000 0.545 361 R N 1.127 121.555 120.500 -0.119 0.000 2.073 361 R HA -0.098 4.242 4.340 0.000 0.000 0.229 361 R C 1.670 177.978 176.300 0.013 0.000 1.120 361 R CA 1.902 58.056 56.100 0.089 0.000 0.967 361 R CB -0.792 29.660 30.300 0.253 0.000 0.862 361 R HN 0.161 nan 8.270 nan 0.000 0.436 362 E N 0.080 120.264 120.200 -0.027 0.000 2.070 362 E HA -0.257 4.093 4.350 0.000 0.000 0.197 362 E C 1.752 178.307 176.600 -0.075 0.000 1.004 362 E CA 1.960 58.331 56.400 -0.049 0.000 0.805 362 E CB -0.104 29.556 29.700 -0.066 0.000 0.744 362 E HN 0.134 nan 8.360 nan 0.000 0.451 363 K N 1.123 121.459 120.400 -0.107 0.000 2.026 363 K HA -0.191 4.129 4.320 0.000 0.000 0.208 363 K C 1.976 178.502 176.600 -0.124 0.000 1.048 363 K CA 1.642 57.876 56.287 -0.090 0.000 0.929 363 K CB -0.110 32.337 32.500 -0.088 0.000 0.713 363 K HN 0.069 nan 8.250 nan 0.000 0.439 364 E N 0.323 120.413 120.200 -0.184 0.000 2.097 364 E HA -0.215 4.135 4.350 0.000 0.000 0.196 364 E C 1.720 178.205 176.600 -0.192 0.000 1.000 364 E CA 1.523 57.697 56.400 -0.376 0.000 0.804 364 E CB -0.139 29.448 29.700 -0.189 0.000 0.740 364 E HN 0.380 nan 8.360 nan 0.000 0.454 365 L N 0.303 121.471 121.223 -0.091 0.000 2.549 365 L HA -0.091 4.249 4.340 0.000 0.000 0.229 365 L C 2.349 179.181 176.870 -0.064 0.000 1.158 365 L CA 0.723 55.529 54.840 -0.055 0.000 0.842 365 L CB -0.147 41.897 42.059 -0.025 0.000 0.952 365 L HN 0.110 nan 8.230 nan 0.000 0.452 366 T N -0.314 114.188 114.554 -0.087 0.000 3.014 366 T HA 0.064 4.414 4.350 0.000 0.000 0.263 366 T C 0.721 175.372 174.700 -0.082 0.000 1.078 366 T CA 0.107 62.161 62.100 -0.076 0.000 1.135 366 T CB 0.014 68.836 68.868 -0.077 0.000 0.895 366 T HN -0.120 nan 8.240 nan 0.000 0.480 367 L N 1.978 123.134 121.223 -0.111 0.000 2.455 367 L HA 0.129 4.469 4.340 0.000 0.000 0.272 367 L C 1.132 177.956 176.870 -0.077 0.000 1.174 367 L CA 0.436 55.209 54.840 -0.112 0.000 0.869 367 L CB 0.655 42.618 42.059 -0.160 0.000 1.130 367 L HN -0.007 nan 8.230 nan 0.000 0.474 368 V N 0.333 120.201 119.914 -0.077 0.000 2.911 368 V HA 0.129 4.249 4.120 0.000 0.000 0.237 368 V C 0.889 176.946 176.094 -0.062 0.000 1.156 368 V CA 0.846 63.112 62.300 -0.058 0.000 1.180 368 V CB 0.356 32.147 31.823 -0.054 0.000 0.932 368 V HN 0.861 nan 8.190 nan 0.000 0.483 369 T N -1.694 112.801 114.554 -0.098 0.000 2.929 369 T HA 0.687 5.037 4.350 0.000 0.000 0.284 369 T C 1.248 175.834 174.700 -0.191 0.000 1.014 369 T CA 0.147 62.177 62.100 -0.116 0.000 1.051 369 T CB 1.982 70.775 68.868 -0.125 0.000 1.028 369 T HN 0.269 nan 8.240 nan 0.000 0.485 370 A N 0.832 123.551 122.820 -0.168 0.000 1.903 370 A HA -0.203 4.117 4.320 0.000 0.000 0.219 370 A C 2.233 179.323 177.584 -0.824 0.000 1.191 370 A CA 2.320 54.168 52.037 -0.315 0.000 0.638 370 A CB -1.269 17.694 19.000 -0.062 0.000 0.823 370 A HN 1.053 nan 8.150 nan 0.000 0.451 371 E N -0.421 119.376 120.200 -0.671 0.000 2.085 371 E HA -0.242 4.108 4.350 0.000 0.000 0.194 371 E C 1.939 178.016 176.600 -0.872 0.000 0.994 371 E CA 1.444 57.256 56.400 -0.981 0.000 0.801 371 E CB -0.173 29.314 29.700 -0.355 0.000 0.743 371 E HN 0.760 nan 8.360 nan 0.000 0.453 372 E N -0.260 119.653 120.200 -0.478 0.000 2.153 372 E HA -0.200 4.150 4.350 0.000 0.000 0.194 372 E C 2.063 178.482 176.600 -0.302 0.000 0.988 372 E CA 1.204 57.425 56.400 -0.297 0.000 0.811 372 E CB -0.005 29.587 29.700 -0.181 0.000 0.746 372 E HN 0.375 nan 8.360 nan 0.000 0.466 373 M N -0.255 119.066 119.600 -0.465 0.000 2.081 373 M HA -0.124 4.356 4.480 0.000 0.000 0.261 373 M C 2.272 178.350 176.300 -0.369 0.000 1.075 373 M CA 1.359 56.452 55.300 -0.344 0.000 1.133 373 M CB -0.319 32.115 32.600 -0.277 0.000 1.330 373 M HN 0.243 nan 8.290 nan 0.000 0.414 374 Y N -0.943 118.916 120.300 -0.735 0.000 2.352 374 Y HA -0.007 4.543 4.550 0.000 0.000 0.292 374 Y C 2.119 178.015 175.900 -0.006 0.000 1.136 374 Y CA 1.160 58.955 58.100 -0.509 0.000 1.227 374 Y CB -2.164 35.746 38.460 -0.917 0.000 0.991 374 Y HN 0.070 nan 8.280 nan 0.000 0.545 375 T N 0.474 115.008 114.554 -0.033 0.000 2.746 375 T HA -0.234 4.116 4.350 0.000 0.000 0.267 375 T C 1.494 176.296 174.700 0.169 0.000 1.039 375 T CA 1.760 63.936 62.100 0.127 0.000 1.142 375 T CB -0.718 68.147 68.868 -0.004 0.000 0.866 375 T HN 0.619 nan 8.240 nan 0.000 0.444 376 Y N 1.720 122.036 120.300 0.027 0.000 2.097 376 Y HA -0.243 4.308 4.550 0.000 0.000 0.282 376 Y C 2.775 178.814 175.900 0.231 0.000 1.152 376 Y CA 1.951 60.117 58.100 0.110 0.000 1.136 376 Y CB -0.358 38.150 38.460 0.080 0.000 0.975 376 Y HN 0.145 nan 8.280 nan 0.000 0.498 377 Q N -0.146 119.913 119.800 0.432 0.000 2.135 377 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 377 Q C 2.388 178.455 176.000 0.112 0.000 0.981 377 Q CA 1.701 57.734 55.803 0.383 0.000 0.856 377 Q CB -0.627 28.445 28.738 0.557 0.000 0.902 377 Q HN 0.665 nan 8.270 nan 0.000 0.425 378 G N 0.580 109.455 108.800 0.125 0.000 2.446 378 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 378 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 378 G C 0.996 175.847 174.900 -0.082 0.000 1.168 378 G CA 1.082 46.148 45.100 -0.056 0.000 0.771 378 G HN 0.376 nan 8.290 nan 0.000 0.551 379 D N -0.588 119.815 120.400 0.005 0.000 2.144 379 D HA -0.120 4.520 4.640 0.000 0.000 0.199 379 D C 1.967 178.306 176.300 0.065 0.000 0.984 379 D CA 0.873 54.882 54.000 0.015 0.000 0.834 379 D CB -0.322 40.485 40.800 0.012 0.000 0.955 379 D HN 0.372 nan 8.370 nan 0.000 0.465 380 Y N 1.658 121.884 120.300 -0.124 0.000 2.128 380 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 380 Y C 2.165 177.915 175.900 -0.250 0.000 1.154 380 Y CA 1.171 59.093 58.100 -0.296 0.000 1.149 380 Y CB -0.630 37.631 38.460 -0.332 0.000 0.976 380 Y HN -0.098 nan 8.280 nan 0.000 0.505 381 I N 0.095 120.409 120.570 -0.427 0.000 2.315 381 I HA -0.285 3.885 4.170 0.000 0.000 0.248 381 I C 2.449 178.338 176.117 -0.380 0.000 1.117 381 I CA 1.578 62.561 61.300 -0.528 0.000 1.404 381 I CB -0.416 37.301 38.000 -0.472 0.000 1.071 381 I HN 0.266 nan 8.210 nan 0.000 0.419 382 Q N 1.451 121.083 119.800 -0.280 0.000 2.061 382 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 382 Q C 1.990 177.892 176.000 -0.163 0.000 0.984 382 Q CA 2.038 57.715 55.803 -0.209 0.000 0.846 382 Q CB -0.442 28.209 28.738 -0.145 0.000 0.902 382 Q HN 0.411 nan 8.270 nan 0.000 0.421 383 N N -0.554 118.062 118.700 -0.139 0.000 2.104 383 N HA -0.177 4.563 4.740 0.000 0.000 0.190 383 N C 1.736 177.135 175.510 -0.184 0.000 1.024 383 N CA 1.506 54.495 53.050 -0.102 0.000 0.853 383 N CB -0.095 38.387 38.487 -0.010 0.000 1.008 383 N HN 0.336 nan 8.380 nan 0.000 0.424 384 L N 1.256 122.288 121.223 -0.319 0.000 2.005 384 L HA -0.136 4.204 4.340 0.000 0.000 0.207 384 L C 2.597 179.376 176.870 -0.151 0.000 1.072 384 L CA 1.127 55.777 54.840 -0.317 0.000 0.744 384 L CB -0.601 41.184 42.059 -0.457 0.000 0.895 384 L HN 0.237 nan 8.230 nan 0.000 0.433 385 I N -2.755 117.725 120.570 -0.150 0.000 2.454 385 I HA -0.212 3.958 4.170 0.000 0.000 0.254 385 I C 1.513 177.631 176.117 0.001 0.000 1.156 385 I CA 1.389 62.664 61.300 -0.042 0.000 1.433 385 I CB -0.545 37.465 38.000 0.017 0.000 1.082 385 I HN 0.174 nan 8.210 nan 0.000 0.432 386 D N 1.338 121.720 120.400 -0.031 0.000 2.264 386 D HA -0.043 4.597 4.640 0.000 0.000 0.208 386 D C 2.053 178.372 176.300 0.031 0.000 0.966 386 D CA 1.216 55.214 54.000 -0.003 0.000 0.864 386 D CB -0.065 40.725 40.800 -0.017 0.000 0.933 386 D HN 0.492 nan 8.370 nan 0.000 0.499 387 M N -0.537 119.089 119.600 0.044 0.000 2.561 387 M HA 0.049 4.529 4.480 0.000 0.000 0.238 387 M C 0.123 176.500 176.300 0.128 0.000 1.131 387 M CA 0.575 55.931 55.300 0.094 0.000 1.046 387 M CB 0.621 33.298 32.600 0.128 0.000 1.532 387 M HN -0.274 nan 8.290 nan 0.000 0.497 388 T N -0.900 113.729 114.554 0.126 0.000 2.916 388 T HA 0.101 4.451 4.350 0.000 0.000 0.305 388 T C 0.072 174.881 174.700 0.181 0.000 1.119 388 T CA -0.675 61.534 62.100 0.181 0.000 1.008 388 T CB 2.185 71.205 68.868 0.253 0.000 1.129 388 T HN 0.057 nan 8.240 nan 0.000 0.480 389 D N 0.646 121.178 120.400 0.220 0.000 3.248 389 D HA -0.219 4.421 4.640 0.000 0.000 0.190 389 D C 0.292 176.711 176.300 0.198 0.000 1.167 389 D CA 1.685 55.834 54.000 0.248 0.000 0.914 389 D CB -0.209 40.831 40.800 0.400 0.000 0.880 389 D HN 0.507 nan 8.370 nan 0.000 0.498 390 Y N 0.260 120.531 120.300 -0.047 0.000 2.610 390 Y HA 0.222 4.772 4.550 0.000 0.000 0.332 390 Y C -1.993 173.801 175.900 -0.176 0.000 1.201 390 Y CA -2.052 55.797 58.100 -0.418 0.000 1.465 390 Y CB 0.534 38.522 38.460 -0.787 0.000 1.283 390 Y HN -0.060 nan 8.280 nan 0.000 0.563 391 P HA 0.053 nan 4.420 nan 0.000 0.267 391 P C -1.045 176.228 177.300 -0.045 0.000 1.209 391 P CA -0.084 62.862 63.100 -0.256 0.000 0.763 391 P CB 0.478 31.978 31.700 -0.333 0.000 0.816 392 S N 3.571 119.290 115.700 0.030 0.000 2.562 392 S HA 0.544 5.014 4.470 0.000 0.000 0.281 392 S C -0.103 174.588 174.600 0.153 0.000 1.333 392 S CA -0.288 57.950 58.200 0.064 0.000 1.052 392 S CB -0.353 62.843 63.200 -0.008 0.000 0.884 392 S HN 0.425 nan 8.310 nan 0.000 0.506 393 F N -1.337 118.613 119.950 0.001 0.000 2.692 393 F HA 0.622 5.149 4.527 0.000 0.000 0.320 393 F C -0.766 175.052 175.800 0.031 0.000 1.123 393 F CA -1.612 56.394 58.000 0.011 0.000 0.961 393 F CB 0.621 39.633 39.000 0.020 0.000 1.383 393 F HN 0.417 nan 8.300 nan 0.000 0.483 394 D N 1.752 122.229 120.400 0.128 0.000 2.435 394 D HA 0.257 4.897 4.640 0.000 0.000 0.230 394 D C 1.029 177.330 176.300 0.001 0.000 1.215 394 D CA 0.337 54.352 54.000 0.024 0.000 0.947 394 D CB 0.288 41.139 40.800 0.086 0.000 1.048 394 D HN 0.637 nan 8.370 nan 0.000 0.512 395 I N 4.439 124.898 120.570 -0.184 0.000 2.233 395 I HA -0.127 4.043 4.170 0.000 0.000 0.243 395 I C -0.706 175.466 176.117 0.093 0.000 1.093 395 I CA 0.437 61.686 61.300 -0.085 0.000 1.380 395 I CB -0.802 37.054 38.000 -0.239 0.000 1.067 395 I HN 0.312 nan 8.210 nan 0.000 0.413 396 P HA -0.242 nan 4.420 nan 0.000 0.216 396 P C 1.396 178.756 177.300 0.100 0.000 1.154 396 P CA 2.043 65.194 63.100 0.084 0.000 0.865 396 P CB -0.063 31.665 31.700 0.046 0.000 0.789 397 A N -1.281 121.588 122.820 0.083 0.000 1.969 397 A HA -0.143 4.177 4.320 0.000 0.000 0.218 397 A C 2.136 179.761 177.584 0.069 0.000 1.169 397 A CA 2.145 54.228 52.037 0.077 0.000 0.635 397 A CB -1.733 17.311 19.000 0.073 0.000 0.810 397 A HN 0.187 nan 8.150 nan 0.000 0.445 398 T N 0.895 115.519 114.554 0.117 0.000 2.737 398 T HA -0.136 4.214 4.350 0.000 0.000 0.265 398 T C 1.800 176.516 174.700 0.026 0.000 1.038 398 T CA 1.322 63.455 62.100 0.055 0.000 1.144 398 T CB -0.442 68.581 68.868 0.257 0.000 0.866 398 T HN 0.492 nan 8.240 nan 0.000 0.434 399 N N 1.434 120.272 118.700 0.230 0.000 2.060 399 N HA -0.114 4.626 4.740 0.000 0.000 0.195 399 N C 1.818 177.430 175.510 0.170 0.000 1.028 399 N CA 1.078 54.313 53.050 0.307 0.000 0.861 399 N CB -0.227 38.481 38.487 0.368 0.000 1.029 399 N HN 0.270 nan 8.380 nan 0.000 0.428 400 K N 0.389 120.852 120.400 0.106 0.000 2.097 400 K HA 0.020 4.340 4.320 0.000 0.000 0.206 400 K C 1.959 178.550 176.600 -0.014 0.000 1.049 400 K CA 0.938 57.261 56.287 0.061 0.000 0.933 400 K CB -0.797 31.739 32.500 0.060 0.000 0.717 400 K HN 0.299 nan 8.250 nan 0.000 0.442 401 T N 1.091 115.584 114.554 -0.101 0.000 2.788 401 T HA -0.082 4.268 4.350 0.000 0.000 0.268 401 T C 1.722 176.207 174.700 -0.358 0.000 1.044 401 T CA 0.993 62.947 62.100 -0.243 0.000 1.139 401 T CB -0.270 68.367 68.868 -0.384 0.000 0.867 401 T HN 0.023 nan 8.240 nan 0.000 0.454 402 F N 1.009 120.751 119.950 -0.347 0.000 2.134 402 F HA 0.063 4.590 4.527 0.000 0.000 0.299 402 F C 2.124 177.827 175.800 -0.162 0.000 1.097 402 F CA 0.288 58.053 58.000 -0.392 0.000 1.264 402 F CB -0.762 37.552 39.000 -1.144 0.000 1.001 402 F HN 0.074 nan 8.300 nan 0.000 0.479 403 L N -0.077 121.146 121.223 0.001 0.000 2.046 403 L HA -0.211 4.129 4.340 0.000 0.000 0.208 403 L C 2.267 178.973 176.870 -0.274 0.000 1.077 403 L CA 1.636 56.449 54.840 -0.046 0.000 0.747 403 L CB -0.434 41.620 42.059 -0.009 0.000 0.896 403 L HN 0.127 nan 8.230 nan 0.000 0.432 404 E N -0.744 119.366 120.200 -0.151 0.000 2.058 404 E HA -0.307 4.043 4.350 0.000 0.000 0.194 404 E C 1.727 178.193 176.600 -0.224 0.000 0.997 404 E CA 1.788 58.078 56.400 -0.184 0.000 0.801 404 E CB -0.455 29.279 29.700 0.057 0.000 0.746 404 E HN 0.718 nan 8.360 nan 0.000 0.450 405 W N 2.374 123.563 121.300 -0.184 0.000 2.318 405 W HA -0.216 4.444 4.660 0.000 0.000 0.313 405 W C 1.888 178.410 176.519 0.006 0.000 1.221 405 W CA 1.401 58.738 57.345 -0.013 0.000 1.266 405 W CB -0.107 29.313 29.460 -0.068 0.000 1.150 405 W HN -0.185 nan 8.180 nan 0.000 0.496 406 K N -0.398 119.846 120.400 -0.260 0.000 2.103 406 K HA -0.215 4.105 4.320 0.000 0.000 0.207 406 K C 1.900 178.397 176.600 -0.172 0.000 1.048 406 K CA 2.094 58.137 56.287 -0.408 0.000 0.930 406 K CB -0.995 31.400 32.500 -0.175 0.000 0.716 406 K HN 0.512 nan 8.250 nan 0.000 0.444 407 H N -0.989 117.973 119.070 -0.181 0.000 2.353 407 H HA -0.082 4.474 4.556 0.000 0.000 0.300 407 H C 1.979 177.241 175.328 -0.110 0.000 1.090 407 H CA 1.173 57.132 56.048 -0.149 0.000 1.327 407 H CB -0.056 29.616 29.762 -0.150 0.000 1.383 407 H HN 0.456 nan 8.280 nan 0.000 0.508 408 H N 0.295 119.374 119.070 0.014 0.000 2.456 408 H HA -0.062 4.494 4.556 0.000 0.000 0.296 408 H C 2.011 177.280 175.328 -0.099 0.000 1.079 408 H CA 0.620 56.602 56.048 -0.110 0.000 1.322 408 H CB 0.287 29.913 29.762 -0.225 0.000 1.388 408 H HN 0.262 nan 8.280 nan 0.000 0.538 409 K N 0.773 121.098 120.400 -0.125 0.000 2.076 409 K HA -0.076 4.244 4.320 0.000 0.000 0.204 409 K C 2.076 178.574 176.600 -0.171 0.000 1.051 409 K CA 0.744 56.817 56.287 -0.357 0.000 0.949 409 K CB 0.104 32.171 32.500 -0.721 0.000 0.726 409 K HN 0.089 nan 8.250 nan 0.000 0.443 410 K N 1.323 121.719 120.400 -0.008 0.000 2.063 410 K HA -0.173 4.147 4.320 0.000 0.000 0.208 410 K C 1.902 178.487 176.600 -0.024 0.000 1.048 410 K CA 1.569 57.877 56.287 0.035 0.000 0.928 410 K CB 0.096 32.591 32.500 -0.008 0.000 0.713 410 K HN 0.151 nan 8.250 nan 0.000 0.442 411 E N -0.048 120.143 120.200 -0.014 0.000 2.038 411 E HA -0.145 4.205 4.350 0.000 0.000 0.195 411 E C 0.282 176.863 176.600 -0.032 0.000 1.000 411 E CA 0.866 57.260 56.400 -0.009 0.000 0.803 411 E CB 0.078 29.809 29.700 0.051 0.000 0.750 411 E HN 0.083 nan 8.360 nan 0.000 0.448 412 N N -0.789 117.889 118.700 -0.036 0.000 2.697 412 N HA 0.012 4.752 4.740 0.000 0.000 0.271 412 N C -0.503 174.944 175.510 -0.104 0.000 1.149 412 N CA -0.186 52.818 53.050 -0.075 0.000 0.939 412 N CB 1.066 39.543 38.487 -0.017 0.000 1.534 412 N HN -0.036 nan 8.380 nan 0.000 0.556 413 I N 3.019 123.425 120.570 -0.272 0.000 2.756 413 I HA 0.038 4.208 4.170 0.000 0.000 0.262 413 I C 1.363 177.412 176.117 -0.113 0.000 1.225 413 I CA 1.194 62.265 61.300 -0.382 0.000 1.472 413 I CB 0.177 37.660 38.000 -0.862 0.000 1.094 413 I HN 0.601 nan 8.210 nan 0.000 0.454 414 M N -0.814 118.724 119.600 -0.103 0.000 2.510 414 M HA 0.148 4.628 4.480 0.000 0.000 0.256 414 M C 1.592 177.823 176.300 -0.115 0.000 1.132 414 M CA 0.952 56.213 55.300 -0.066 0.000 1.105 414 M CB -1.188 31.463 32.600 0.085 0.000 1.375 414 M HN 0.407 nan 8.290 nan 0.000 0.477 415 T N -2.942 111.579 114.554 -0.056 0.000 3.132 415 T HA 0.120 4.470 4.350 0.000 0.000 0.274 415 T C 1.193 175.885 174.700 -0.013 0.000 1.011 415 T CA -0.493 61.581 62.100 -0.043 0.000 0.899 415 T CB -0.904 67.984 68.868 0.033 0.000 1.089 415 T HN 0.257 nan 8.240 nan 0.000 0.543 416 F N 1.904 121.773 119.950 -0.135 0.000 2.293 416 F HA 0.302 4.829 4.527 0.000 0.000 0.300 416 F C 1.989 177.679 175.800 -0.183 0.000 1.086 416 F CA 0.162 58.128 58.000 -0.056 0.000 1.375 416 F CB -0.412 38.522 39.000 -0.111 0.000 1.045 416 F HN -0.012 nan 8.300 nan 0.000 0.516 417 R N 0.571 120.355 120.500 -1.194 0.000 2.323 417 R HA -0.033 4.307 4.340 0.000 0.000 0.198 417 R C 0.349 176.470 176.300 -0.299 0.000 0.988 417 R CA 0.675 56.038 56.100 -1.229 0.000 1.041 417 R CB -0.406 29.177 30.300 -1.195 0.000 0.926 417 R HN 0.371 nan 8.270 nan 0.000 0.476 418 D N -0.343 119.979 120.400 -0.130 0.000 2.342 418 D HA 0.050 4.690 4.640 0.000 0.000 0.221 418 D C 0.230 176.417 176.300 -0.189 0.000 1.101 418 D CA 0.389 54.352 54.000 -0.062 0.000 0.837 418 D CB 0.254 40.992 40.800 -0.105 0.000 0.938 418 D HN 0.279 nan 8.370 nan 0.000 0.508 419 H N -0.314 118.745 119.070 -0.018 0.000 2.615 419 H HA 0.543 5.099 4.556 0.000 0.000 0.346 419 H C -0.012 175.233 175.328 -0.139 0.000 1.200 419 H CA -0.402 55.558 56.048 -0.147 0.000 1.264 419 H CB 1.790 31.338 29.762 -0.356 0.000 1.699 419 H HN -0.177 nan 8.280 nan 0.000 0.567 420 S N 0.123 115.626 115.700 -0.329 0.000 2.569 420 S HA 0.558 5.028 4.470 0.000 0.000 0.280 420 S C -1.477 172.741 174.600 -0.636 0.000 1.111 420 S CA -0.780 57.214 58.200 -0.343 0.000 0.887 420 S CB 1.577 64.701 63.200 -0.127 0.000 1.095 420 S HN 0.454 nan 8.310 nan 0.000 0.476 421 Y N -0.128 120.190 120.300 0.031 0.000 2.609 421 Y HA 0.670 5.220 4.550 0.000 0.000 0.342 421 Y C -0.091 175.791 175.900 -0.031 0.000 1.058 421 Y CA -1.347 56.757 58.100 0.007 0.000 1.055 421 Y CB 1.090 39.525 38.460 -0.042 0.000 1.292 421 Y HN 0.591 nan 8.280 nan 0.000 0.476 422 R N 1.014 121.601 120.500 0.145 0.000 2.265 422 R HA 0.423 4.763 4.340 0.000 0.000 0.314 422 R C -0.222 176.104 176.300 0.045 0.000 1.053 422 R CA -0.163 55.979 56.100 0.071 0.000 0.931 422 R CB 1.021 31.362 30.300 0.068 0.000 1.024 422 R HN 0.661 nan 8.270 nan 0.000 0.457 423 S N 3.851 119.568 115.700 0.028 0.000 2.549 423 S HA 0.065 4.535 4.470 0.000 0.000 0.286 423 S C 0.816 175.437 174.600 0.035 0.000 1.314 423 S CA -0.426 57.788 58.200 0.024 0.000 1.062 423 S CB 0.299 63.524 63.200 0.041 0.000 0.865 423 S HN 0.682 nan 8.310 nan 0.000 0.498 424 L N 4.654 125.897 121.223 0.034 0.000 2.567 424 L HA 0.123 4.463 4.340 0.000 0.000 0.225 424 L C 1.864 178.777 176.870 0.072 0.000 1.119 424 L CA 0.007 54.891 54.840 0.073 0.000 0.871 424 L CB -0.204 41.933 42.059 0.129 0.000 1.036 424 L HN 0.610 nan 8.230 nan 0.000 0.459 425 M N -1.080 118.537 119.600 0.028 0.000 2.429 425 M HA 0.084 4.564 4.480 0.000 0.000 0.265 425 M C 2.242 178.556 176.300 0.023 0.000 1.120 425 M CA 1.616 56.922 55.300 0.011 0.000 1.173 425 M CB -1.298 31.285 32.600 -0.030 0.000 1.343 425 M HN 0.309 nan 8.290 nan 0.000 0.464 426 T N -3.449 111.123 114.554 0.030 0.000 2.990 426 T HA 0.417 4.767 4.350 0.000 0.000 0.249 426 T C 1.497 176.215 174.700 0.031 0.000 1.039 426 T CA 0.889 63.007 62.100 0.030 0.000 1.036 426 T CB 0.286 69.176 68.868 0.036 0.000 0.994 426 T HN 0.532 nan 8.240 nan 0.000 0.489 427 G N 1.936 110.757 108.800 0.035 0.000 2.176 427 G HA2 -0.230 3.730 3.960 0.000 0.000 0.253 427 G HA3 -0.230 3.730 3.960 0.000 0.000 0.253 427 G C 0.220 175.139 174.900 0.031 0.000 0.979 427 G CA 0.286 45.407 45.100 0.035 0.000 0.641 427 G HN 1.178 nan 8.290 nan 0.000 0.530 428 T N -1.304 113.268 114.554 0.029 0.000 2.744 428 T HA 0.655 5.005 4.350 0.000 0.000 0.291 428 T C 0.381 175.092 174.700 0.019 0.000 0.957 428 T CA -0.339 61.775 62.100 0.023 0.000 1.002 428 T CB 1.909 70.790 68.868 0.022 0.000 0.919 428 T HN 0.583 nan 8.240 nan 0.000 0.468 429 M N 3.869 123.479 119.600 0.017 0.000 2.284 429 M HA 0.419 4.899 4.480 0.000 0.000 0.351 429 M C 0.361 176.658 176.300 -0.005 0.000 1.443 429 M CA -0.498 54.809 55.300 0.011 0.000 1.031 429 M CB -0.598 32.008 32.600 0.010 0.000 1.893 429 M HN 0.895 nan 8.290 nan 0.000 0.456 430 A N 8.272 131.083 122.820 -0.016 0.000 2.425 430 A HA 0.593 4.913 4.320 0.000 0.000 0.249 430 A C -2.309 175.253 177.584 -0.037 0.000 1.084 430 A CA -1.089 50.925 52.037 -0.038 0.000 0.781 430 A CB -0.848 18.118 19.000 -0.058 0.000 1.019 430 A HN 0.739 nan 8.150 nan 0.000 0.490 431 P HA 0.203 nan 4.420 nan 0.000 0.276 431 P C -0.521 176.762 177.300 -0.029 0.000 1.252 431 P CA -0.566 62.514 63.100 -0.034 0.000 0.802 431 P CB 0.631 32.310 31.700 -0.035 0.000 1.035 432 K N 0.730 121.113 120.400 -0.028 0.000 2.355 432 K HA 0.005 4.325 4.320 0.000 0.000 0.270 432 K C 0.451 177.053 176.600 0.005 0.000 1.003 432 K CA -0.082 56.197 56.287 -0.014 0.000 0.957 432 K CB -0.015 32.464 32.500 -0.035 0.000 0.939 432 K HN 0.525 nan 8.250 nan 0.000 0.482 433 H N 1.175 120.189 119.070 -0.094 0.000 2.603 433 H HA 0.031 4.587 4.556 0.000 0.000 0.370 433 H C 0.823 176.058 175.328 -0.155 0.000 1.225 433 H CA 0.392 56.316 56.048 -0.207 0.000 1.410 433 H CB 0.832 30.480 29.762 -0.190 0.000 1.495 433 H HN 0.747 nan 8.280 nan 0.000 0.602 434 H N -0.623 117.996 119.070 -0.752 0.000 2.524 434 H HA 0.181 4.737 4.556 0.000 0.000 0.282 434 H C -0.325 174.808 175.328 -0.326 0.000 1.016 434 H CA 0.634 56.400 56.048 -0.471 0.000 1.270 434 H CB -0.024 29.474 29.762 -0.439 0.000 1.394 434 H HN 0.309 nan 8.280 nan 0.000 0.568 435 T N 3.099 117.513 114.554 -0.234 0.000 2.928 435 T HA 0.307 4.657 4.350 0.000 0.000 0.296 435 T C -2.881 171.909 174.700 0.150 0.000 1.000 435 T CA -1.528 60.611 62.100 0.065 0.000 0.989 435 T CB 2.543 71.531 68.868 0.200 0.000 1.005 435 T HN 0.057 nan 8.240 nan 0.000 0.442 436 P HA -0.003 nan 4.420 nan 0.000 0.267 436 P C 0.263 177.663 177.300 0.168 0.000 1.200 436 P CA -0.356 62.825 63.100 0.135 0.000 0.772 436 P CB 1.038 32.777 31.700 0.065 0.000 0.855 437 W N 3.886 125.172 121.300 -0.023 0.000 2.321 437 W HA -0.226 4.434 4.660 0.000 0.000 0.306 437 W C 1.967 178.357 176.519 -0.216 0.000 1.217 437 W CA 1.172 58.387 57.345 -0.217 0.000 1.257 437 W CB -0.720 28.488 29.460 -0.419 0.000 1.145 437 W HN 0.296 nan 8.180 nan 0.000 0.509 438 I N 0.936 121.485 120.570 -0.036 0.000 2.423 438 I HA -0.288 3.882 4.170 0.000 0.000 0.254 438 I C 1.467 177.348 176.117 -0.393 0.000 1.151 438 I CA 2.148 63.300 61.300 -0.247 0.000 1.421 438 I CB -0.424 37.601 38.000 0.040 0.000 1.079 438 I HN -0.040 nan 8.210 nan 0.000 0.431 439 D N 0.510 120.768 120.400 -0.237 0.000 2.389 439 D HA 0.244 4.884 4.640 0.000 0.000 0.206 439 D C 0.958 177.167 176.300 -0.152 0.000 1.055 439 D CA 0.498 54.386 54.000 -0.187 0.000 0.856 439 D CB 0.199 40.951 40.800 -0.080 0.000 0.957 439 D HN 0.346 nan 8.370 nan 0.000 0.509 440 A N 1.393 124.132 122.820 -0.136 0.000 2.990 440 A HA 0.146 4.467 4.320 0.000 0.000 0.282 440 A C 1.109 178.686 177.584 -0.012 0.000 1.688 440 A CA -0.184 51.894 52.037 0.069 0.000 1.391 440 A CB -0.402 18.840 19.000 0.404 0.000 1.112 440 A HN -0.013 nan 8.150 nan 0.000 0.588 441 L N 0.403 121.584 121.223 -0.069 0.000 2.217 441 L HA 0.032 4.372 4.340 0.000 0.000 0.211 441 L C 0.931 177.906 176.870 0.175 0.000 1.107 441 L CA 1.151 55.934 54.840 -0.095 0.000 0.783 441 L CB -0.467 41.493 42.059 -0.165 0.000 0.919 441 L HN 0.584 nan 8.230 nan 0.000 0.442 442 D N 0.025 120.557 120.400 0.219 0.000 2.295 442 D HA 0.025 4.665 4.640 0.000 0.000 0.248 442 D C 0.374 176.893 176.300 0.365 0.000 1.154 442 D CA -0.135 54.030 54.000 0.274 0.000 0.857 442 D CB 1.132 42.056 40.800 0.207 0.000 1.117 442 D HN 0.208 nan 8.370 nan 0.000 0.468 443 D N 0.971 121.606 120.400 0.391 0.000 2.328 443 D HA -0.050 4.590 4.640 0.000 0.000 0.221 443 D C 0.252 176.674 176.300 0.204 0.000 1.072 443 D CA -0.302 53.928 54.000 0.383 0.000 0.850 443 D CB -0.316 40.755 40.800 0.452 0.000 0.922 443 D HN 0.173 nan 8.370 nan 0.000 0.516 444 S N 0.278 116.097 115.700 0.198 0.000 2.580 444 S HA 0.120 4.590 4.470 0.000 0.000 0.274 444 S C 1.376 176.080 174.600 0.172 0.000 1.329 444 S CA -0.927 57.371 58.200 0.165 0.000 1.036 444 S CB 1.656 64.952 63.200 0.160 0.000 0.919 444 S HN 0.077 nan 8.310 nan 0.000 0.515 445 L N 1.530 122.855 121.223 0.171 0.000 1.991 445 L HA -0.191 4.149 4.340 0.000 0.000 0.221 445 L C 2.404 179.406 176.870 0.219 0.000 1.079 445 L CA 2.947 57.906 54.840 0.199 0.000 0.778 445 L CB -1.800 40.398 42.059 0.233 0.000 0.893 445 L HN 1.099 nan 8.230 nan 0.000 0.437 446 E N -0.041 120.273 120.200 0.189 0.000 2.170 446 E HA -0.308 4.042 4.350 0.000 0.000 0.229 446 E C 1.954 178.658 176.600 0.174 0.000 1.074 446 E CA 2.881 59.379 56.400 0.163 0.000 0.930 446 E CB -0.578 29.205 29.700 0.138 0.000 0.806 446 E HN 0.608 nan 8.360 nan 0.000 0.478 447 A N -1.436 121.502 122.820 0.197 0.000 2.014 447 A HA -0.099 4.221 4.320 0.000 0.000 0.218 447 A C 2.141 179.933 177.584 0.346 0.000 1.163 447 A CA 1.375 53.545 52.037 0.221 0.000 0.652 447 A CB -0.733 18.400 19.000 0.221 0.000 0.808 447 A HN 0.571 nan 8.150 nan 0.000 0.449 448 Y N -0.132 120.283 120.300 0.190 0.000 2.337 448 Y HA 0.110 4.660 4.550 0.000 0.000 0.293 448 Y C 1.674 177.697 175.900 0.205 0.000 1.123 448 Y CA 1.301 59.506 58.100 0.175 0.000 1.201 448 Y CB 0.063 38.462 38.460 -0.101 0.000 1.011 448 Y HN 0.184 nan 8.280 nan 0.000 0.545 449 L N -0.254 121.102 121.223 0.222 0.000 2.567 449 L HA 0.081 4.421 4.340 0.000 0.000 0.225 449 L C 1.340 178.264 176.870 0.090 0.000 1.119 449 L CA 0.311 55.221 54.840 0.115 0.000 0.871 449 L CB -0.319 41.833 42.059 0.156 0.000 1.036 449 L HN 0.172 nan 8.230 nan 0.000 0.459 450 S N 0.000 115.764 115.700 0.106 0.000 2.498 450 S HA 0.000 4.470 4.470 0.000 0.000 0.327 450 S CA 0.000 58.220 58.200 0.033 0.000 1.107 450 S CB 0.000 63.209 63.200 0.016 0.000 0.593 450 S HN 0.000 nan 8.310 nan 0.000 0.517