REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vqb_1_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 0.000 174.732 174.700 0.053 0.000 1.109 8 T CA 0.000 62.132 62.100 0.053 0.000 1.349 8 T CB 0.000 68.924 68.868 0.093 0.000 0.612 9 R N 4.221 124.783 120.500 0.104 0.000 2.628 9 R HA 0.780 5.120 4.340 0.000 0.000 0.288 9 R C -1.048 175.430 176.300 0.296 0.000 0.980 9 R CA -0.912 55.268 56.100 0.132 0.000 0.891 9 R CB 1.020 31.355 30.300 0.060 0.000 1.188 9 R HN 0.535 nan 8.270 nan 0.000 0.450 10 I N 2.713 123.396 120.570 0.188 0.000 2.465 10 I HA 0.454 4.624 4.170 0.000 0.000 0.291 10 I C -0.176 175.817 176.117 -0.207 0.000 1.014 10 I CA -0.881 60.440 61.300 0.034 0.000 1.093 10 I CB 1.569 39.416 38.000 -0.255 0.000 1.267 10 I HN 0.689 nan 8.210 nan 0.000 0.431 11 A N 7.587 130.082 122.820 -0.542 0.000 2.292 11 A HA 0.824 5.144 4.320 0.000 0.000 0.319 11 A C -0.441 176.834 177.584 -0.515 0.000 1.206 11 A CA -0.418 51.074 52.037 -0.908 0.000 0.835 11 A CB 0.599 18.774 19.000 -1.376 0.000 1.164 11 A HN 0.649 nan 8.150 nan 0.000 0.505 12 I N 3.306 123.616 120.570 -0.434 0.000 2.382 12 I HA 0.241 4.412 4.170 0.000 0.000 0.286 12 I C -0.772 175.198 176.117 -0.245 0.000 1.002 12 I CA -0.229 60.883 61.300 -0.313 0.000 1.135 12 I CB 1.588 39.431 38.000 -0.261 0.000 1.288 12 I HN 0.502 nan 8.210 nan 0.000 0.448 13 L N 6.891 127.979 121.223 -0.226 0.000 2.259 13 L HA 0.746 5.086 4.340 0.000 0.000 0.288 13 L C 0.532 177.320 176.870 -0.138 0.000 1.051 13 L CA -0.473 54.257 54.840 -0.183 0.000 0.824 13 L CB 0.461 42.357 42.059 -0.270 0.000 1.206 13 L HN 0.874 nan 8.230 nan 0.000 0.429 14 G N 2.538 111.269 108.800 -0.116 0.000 2.906 14 G HA2 0.139 4.099 3.960 0.000 0.000 0.686 14 G HA3 0.139 4.099 3.960 0.000 0.000 0.686 14 G C -0.381 174.481 174.900 -0.063 0.000 1.170 14 G CA -0.349 44.697 45.100 -0.091 0.000 0.775 14 G HN 0.842 nan 8.290 nan 0.000 0.630 15 A N 1.345 124.159 122.820 -0.010 0.000 2.911 15 A HA 0.795 5.116 4.320 0.000 0.000 0.304 15 A C 1.301 178.983 177.584 0.163 0.000 1.144 15 A CA 1.107 53.198 52.037 0.090 0.000 0.988 15 A CB -0.199 18.890 19.000 0.149 0.000 1.141 15 A HN 2.171 nan 8.150 nan 0.000 0.552 16 G N 0.062 108.913 108.800 0.085 0.000 2.516 16 G HA2 0.409 4.369 3.960 0.000 0.000 0.276 16 G HA3 0.409 4.369 3.960 0.000 0.000 0.276 16 G C -1.204 173.739 174.900 0.072 0.000 1.390 16 G CA -0.993 44.183 45.100 0.126 0.000 1.050 16 G HN 0.111 nan 8.290 nan 0.000 0.519 17 P HA -0.129 nan 4.420 nan 0.000 0.216 17 P C 2.170 179.505 177.300 0.058 0.000 1.154 17 P CA 2.010 65.131 63.100 0.035 0.000 0.865 17 P CB 0.106 31.914 31.700 0.181 0.000 0.789 18 S N -0.893 114.780 115.700 -0.045 0.000 2.371 18 S HA -0.046 4.424 4.470 0.000 0.000 0.224 18 S C 2.217 176.795 174.600 -0.036 0.000 1.029 18 S CA 1.359 59.515 58.200 -0.072 0.000 0.978 18 S CB -1.479 61.578 63.200 -0.239 0.000 0.833 18 S HN 0.262 nan 8.310 nan 0.000 0.466 19 G N 1.942 110.714 108.800 -0.045 0.000 2.491 19 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 19 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 19 G C 1.406 176.280 174.900 -0.042 0.000 1.180 19 G CA 1.224 46.295 45.100 -0.049 0.000 0.774 19 G HN 0.380 nan 8.290 nan 0.000 0.562 20 M N 0.900 120.475 119.600 -0.041 0.000 2.088 20 M HA -0.119 4.361 4.480 0.000 0.000 0.256 20 M C 3.039 179.263 176.300 -0.127 0.000 1.071 20 M CA 1.823 57.055 55.300 -0.112 0.000 1.097 20 M CB -0.343 32.112 32.600 -0.241 0.000 1.315 20 M HN 0.315 nan 8.290 nan 0.000 0.406 21 A N -0.608 122.172 122.820 -0.066 0.000 1.917 21 A HA -0.275 4.045 4.320 0.000 0.000 0.219 21 A C 1.995 179.555 177.584 -0.040 0.000 1.182 21 A CA 2.159 54.203 52.037 0.011 0.000 0.633 21 A CB -0.806 18.291 19.000 0.162 0.000 0.819 21 A HN 0.511 nan 8.150 nan 0.000 0.448 22 Q N -0.232 119.527 119.800 -0.068 0.000 2.079 22 Q HA -0.042 4.298 4.340 0.000 0.000 0.200 22 Q C 1.889 177.818 176.000 -0.119 0.000 0.974 22 Q CA 1.576 57.301 55.803 -0.130 0.000 0.840 22 Q CB -0.464 28.216 28.738 -0.097 0.000 0.898 22 Q HN 0.671 nan 8.270 nan 0.000 0.430 23 L N -0.122 121.048 121.223 -0.088 0.000 1.989 23 L HA -0.218 4.122 4.340 0.000 0.000 0.211 23 L C 2.557 179.351 176.870 -0.128 0.000 1.071 23 L CA 1.596 56.386 54.840 -0.085 0.000 0.749 23 L CB -0.512 41.527 42.059 -0.034 0.000 0.890 23 L HN 0.188 nan 8.230 nan 0.000 0.431 24 R N 0.697 121.099 120.500 -0.164 0.000 2.096 24 R HA -0.192 4.148 4.340 0.000 0.000 0.240 24 R C 2.167 178.223 176.300 -0.407 0.000 1.139 24 R CA 1.929 57.908 56.100 -0.201 0.000 0.952 24 R CB -0.888 29.313 30.300 -0.165 0.000 0.854 24 R HN 0.351 nan 8.270 nan 0.000 0.436 25 A N -0.328 122.058 122.820 -0.725 0.000 1.873 25 A HA -0.157 4.163 4.320 0.000 0.000 0.218 25 A C 2.207 179.216 177.584 -0.958 0.000 1.193 25 A CA 1.790 52.935 52.037 -1.487 0.000 0.629 25 A CB -0.981 17.122 19.000 -1.496 0.000 0.826 25 A HN 0.395 nan 8.150 nan 0.000 0.447 26 F N -0.078 119.539 119.950 -0.556 0.000 2.126 26 F HA -0.204 4.323 4.527 0.000 0.000 0.299 26 F C 2.701 178.311 175.800 -0.317 0.000 1.096 26 F CA 1.819 59.569 58.000 -0.417 0.000 1.255 26 F CB -0.411 38.350 39.000 -0.398 0.000 0.997 26 F HN 0.295 nan 8.300 nan 0.000 0.479 27 Q N 0.191 119.933 119.800 -0.098 0.000 2.124 27 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 27 Q C 2.203 178.156 176.000 -0.077 0.000 0.977 27 Q CA 1.773 57.543 55.803 -0.054 0.000 0.850 27 Q CB -0.318 28.407 28.738 -0.022 0.000 0.901 27 Q HN 0.325 nan 8.270 nan 0.000 0.429 28 S N 0.171 115.781 115.700 -0.150 0.000 2.402 28 S HA -0.031 4.439 4.470 0.000 0.000 0.229 28 S C 1.829 176.380 174.600 -0.081 0.000 1.021 28 S CA 0.893 59.042 58.200 -0.083 0.000 0.974 28 S CB -0.127 63.057 63.200 -0.028 0.000 0.800 28 S HN 0.550 nan 8.310 nan 0.000 0.484 29 A N 0.832 123.556 122.820 -0.159 0.000 1.968 29 A HA -0.063 4.257 4.320 0.000 0.000 0.217 29 A C 2.029 179.583 177.584 -0.049 0.000 1.169 29 A CA 1.144 53.113 52.037 -0.113 0.000 0.638 29 A CB -0.483 18.412 19.000 -0.176 0.000 0.812 29 A HN 0.529 nan 8.150 nan 0.000 0.446 30 Q N -0.578 119.200 119.800 -0.037 0.000 2.123 30 Q HA -0.215 4.125 4.340 0.000 0.000 0.199 30 Q C 1.952 177.950 176.000 -0.004 0.000 0.966 30 Q CA 1.707 57.504 55.803 -0.010 0.000 0.845 30 Q CB -0.094 28.645 28.738 0.003 0.000 0.907 30 Q HN 0.621 nan 8.270 nan 0.000 0.439 31 E N 0.951 121.147 120.200 -0.006 0.000 2.153 31 E HA -0.158 4.192 4.350 0.000 0.000 0.194 31 E C 1.163 177.767 176.600 0.006 0.000 0.988 31 E CA 1.408 57.810 56.400 0.003 0.000 0.811 31 E CB 0.102 29.805 29.700 0.005 0.000 0.746 31 E HN 0.224 nan 8.360 nan 0.000 0.466 32 K N -1.428 118.975 120.400 0.005 0.000 2.487 32 K HA 0.158 4.478 4.320 0.000 0.000 0.192 32 K C 0.700 177.304 176.600 0.006 0.000 1.027 32 K CA 0.512 56.805 56.287 0.010 0.000 1.054 32 K CB 0.413 32.923 32.500 0.016 0.000 0.824 32 K HN 0.285 nan 8.250 nan 0.000 0.510 33 G N 0.691 109.492 108.800 0.002 0.000 2.148 33 G HA2 -0.217 3.744 3.960 0.000 0.000 0.203 33 G HA3 -0.217 3.744 3.960 0.000 0.000 0.203 33 G C 0.105 175.005 174.900 0.001 0.000 0.993 33 G CA -0.115 44.987 45.100 0.003 0.000 0.661 33 G HN 0.406 nan 8.290 nan 0.000 0.518 34 A N -0.181 122.637 122.820 -0.003 0.000 2.332 34 A HA 0.675 4.995 4.320 0.000 0.000 0.258 34 A C 0.429 178.011 177.584 -0.002 0.000 1.087 34 A CA 0.049 52.084 52.037 -0.004 0.000 0.802 34 A CB 0.518 19.511 19.000 -0.012 0.000 1.042 34 A HN 0.411 nan 8.150 nan 0.000 0.489 35 E N 0.721 120.921 120.200 -0.000 0.000 2.194 35 E HA 0.415 4.765 4.350 0.000 0.000 0.284 35 E C -0.461 176.137 176.600 -0.003 0.000 1.035 35 E CA -0.195 56.204 56.400 -0.002 0.000 0.836 35 E CB 0.412 30.112 29.700 -0.000 0.000 1.070 35 E HN 0.555 nan 8.360 nan 0.000 0.401 36 I N 1.422 121.984 120.570 -0.014 0.000 2.793 36 I HA 0.617 4.787 4.170 0.000 0.000 0.313 36 I C -2.286 173.771 176.117 -0.101 0.000 0.998 36 I CA -2.530 58.752 61.300 -0.031 0.000 1.140 36 I CB 0.838 38.824 38.000 -0.023 0.000 1.327 36 I HN 0.286 nan 8.210 nan 0.000 0.491 37 P HA 0.190 nan 4.420 nan 0.000 0.275 37 P C -0.954 176.192 177.300 -0.257 0.000 1.270 37 P CA -0.400 62.581 63.100 -0.198 0.000 0.791 37 P CB 0.375 31.925 31.700 -0.250 0.000 1.089 38 E N -0.020 120.081 120.200 -0.165 0.000 2.349 38 E HA 0.364 4.714 4.350 0.000 0.000 0.265 38 E C -0.482 175.982 176.600 -0.227 0.000 1.064 38 E CA -0.313 56.004 56.400 -0.138 0.000 0.886 38 E CB 0.561 30.236 29.700 -0.042 0.000 1.036 38 E HN 0.303 nan 8.360 nan 0.000 0.413 39 L N 1.114 122.185 121.223 -0.252 0.000 2.386 39 L HA 0.540 4.880 4.340 0.000 0.000 0.271 39 L C -0.784 175.997 176.870 -0.148 0.000 0.993 39 L CA -1.041 53.581 54.840 -0.363 0.000 0.819 39 L CB 2.003 43.583 42.059 -0.798 0.000 1.294 39 L HN 0.160 nan 8.230 nan 0.000 0.414 40 V N 1.344 121.138 119.914 -0.200 0.000 2.623 40 V HA 0.334 4.454 4.120 0.000 0.000 0.304 40 V C -0.819 174.923 176.094 -0.587 0.000 1.054 40 V CA -0.611 61.499 62.300 -0.318 0.000 0.882 40 V CB 2.119 33.803 31.823 -0.232 0.000 1.002 40 V HN 0.927 nan 8.190 nan 0.000 0.424 41 C N 6.447 125.414 119.300 -0.556 0.000 2.322 41 C HA 0.802 5.262 4.460 0.000 0.000 0.324 41 C C -0.640 173.980 174.990 -0.616 0.000 1.284 41 C CA -0.569 58.142 59.018 -0.510 0.000 1.606 41 C CB -0.288 27.272 27.740 -0.300 0.000 2.251 41 C HN 0.675 nan 8.230 nan 0.000 0.502 42 F N 4.018 123.817 119.950 -0.251 0.000 2.420 42 F HA 0.610 5.137 4.527 0.000 0.000 0.342 42 F C 0.272 175.927 175.800 -0.241 0.000 1.113 42 F CA -0.158 57.700 58.000 -0.237 0.000 1.059 42 F CB 1.390 40.248 39.000 -0.236 0.000 1.128 42 F HN 0.604 nan 8.300 nan 0.000 0.475 43 E N 2.122 122.298 120.200 -0.040 0.000 2.275 43 E HA 0.282 4.632 4.350 0.000 0.000 0.270 43 E C -0.079 176.557 176.600 0.060 0.000 0.882 43 E CA -0.810 55.566 56.400 -0.040 0.000 0.758 43 E CB 1.436 31.065 29.700 -0.119 0.000 1.195 43 E HN 0.586 nan 8.360 nan 0.000 0.419 44 K N 2.754 123.185 120.400 0.053 0.000 2.365 44 K HA 0.123 4.443 4.320 0.000 0.000 0.197 44 K C 0.340 177.018 176.600 0.130 0.000 1.042 44 K CA 0.356 56.699 56.287 0.094 0.000 0.987 44 K CB 0.289 32.828 32.500 0.065 0.000 0.779 44 K HN 0.451 nan 8.250 nan 0.000 0.484 45 Q N 0.023 119.911 119.800 0.147 0.000 2.237 45 Q HA 0.325 4.665 4.340 0.000 0.000 0.219 45 Q C 0.639 176.776 176.000 0.228 0.000 0.999 45 Q CA -0.099 55.797 55.803 0.155 0.000 0.959 45 Q CB 1.200 30.025 28.738 0.145 0.000 1.173 45 Q HN 0.310 nan 8.270 nan 0.000 0.527 46 A N 0.449 123.337 122.820 0.115 0.000 2.238 46 A HA 0.022 4.342 4.320 0.000 0.000 0.208 46 A C -0.087 177.339 177.584 -0.264 0.000 1.177 46 A CA 0.746 52.789 52.037 0.010 0.000 0.804 46 A CB 0.183 19.177 19.000 -0.010 0.000 0.823 46 A HN 0.652 nan 8.150 nan 0.000 0.482 47 D N -2.394 117.941 120.400 -0.108 0.000 2.653 47 D HA 0.421 5.061 4.640 0.000 0.000 0.258 47 D C -1.092 175.449 176.300 0.402 0.000 1.252 47 D CA -0.559 53.307 54.000 -0.223 0.000 0.777 47 D CB 0.588 41.416 40.800 0.048 0.000 1.339 47 D HN 0.142 nan 8.370 nan 0.000 0.422 48 W N 1.422 122.945 121.300 0.372 0.000 2.213 48 W HA 0.670 5.330 4.660 0.000 0.000 0.356 48 W C 0.783 177.594 176.519 0.487 0.000 1.273 48 W CA -0.667 56.943 57.345 0.442 0.000 1.391 48 W CB -0.614 29.075 29.460 0.383 0.000 1.187 48 W HN 0.802 nan 8.180 nan 0.000 0.649 49 G N -1.085 108.059 108.800 0.573 0.000 2.260 49 G HA2 0.285 4.245 3.960 0.000 0.000 0.179 49 G HA3 0.285 4.245 3.960 0.000 0.000 0.179 49 G C 0.964 176.134 174.900 0.449 0.000 1.002 49 G CA 0.526 45.949 45.100 0.538 0.000 0.677 49 G HN 1.979 nan 8.290 nan 0.000 0.486 50 G N 0.398 109.393 108.800 0.325 0.000 2.622 50 G HA2 -0.341 3.619 3.960 0.000 0.000 0.307 50 G HA3 -0.341 3.619 3.960 0.000 0.000 0.307 50 G C 1.149 176.213 174.900 0.274 0.000 1.226 50 G CA 1.375 46.627 45.100 0.253 0.000 0.997 50 G HN 0.954 nan 8.290 nan 0.000 0.551 51 Q N -0.334 119.618 119.800 0.254 0.000 2.152 51 Q HA -0.151 4.189 4.340 0.000 0.000 0.206 51 Q C 2.489 178.398 176.000 -0.151 0.000 0.985 51 Q CA 2.654 58.446 55.803 -0.019 0.000 0.863 51 Q CB -0.263 28.333 28.738 -0.237 0.000 0.904 51 Q HN 0.749 nan 8.270 nan 0.000 0.422 52 W N 1.125 122.472 121.300 0.077 0.000 2.961 52 W HA -0.015 4.645 4.660 0.000 0.000 0.240 52 W C 0.711 176.978 176.519 -0.419 0.000 1.305 52 W CA -0.234 57.107 57.345 -0.008 0.000 1.465 52 W CB -0.207 29.375 29.460 0.204 0.000 1.135 52 W HN 0.020 nan 8.180 nan 0.000 0.688 53 N N 1.004 119.564 118.700 -0.234 0.000 2.437 53 N HA -0.022 4.718 4.740 0.000 0.000 0.243 53 N C -0.961 174.353 175.510 -0.326 0.000 1.041 53 N CA -0.798 51.913 53.050 -0.566 0.000 0.940 53 N CB -0.073 38.315 38.487 -0.165 0.000 1.133 53 N HN 0.054 nan 8.380 nan 0.000 0.506 54 Y N 2.892 122.910 120.300 -0.470 0.000 2.411 54 Y HA 0.316 4.866 4.550 0.000 0.000 0.333 54 Y C 0.290 176.079 175.900 -0.185 0.000 1.186 54 Y CA 0.448 58.392 58.100 -0.261 0.000 1.381 54 Y CB 0.721 39.061 38.460 -0.199 0.000 1.273 54 Y HN 0.407 nan 8.280 nan 0.000 0.546 55 T N 6.831 120.779 114.554 -1.010 0.000 2.909 55 T HA 0.188 4.538 4.350 0.000 0.000 0.299 55 T C 0.293 174.362 174.700 -1.051 0.000 1.073 55 T CA -0.583 61.021 62.100 -0.827 0.000 0.999 55 T CB 0.337 68.865 68.868 -0.566 0.000 1.098 55 T HN 0.850 nan 8.240 nan 0.000 0.477 56 W N 4.251 125.250 121.300 -0.501 0.000 2.678 56 W HA 0.189 4.849 4.660 0.000 0.000 0.256 56 W C 0.323 176.714 176.519 -0.213 0.000 1.280 56 W CA -0.549 56.628 57.345 -0.279 0.000 1.345 56 W CB -0.577 28.842 29.460 -0.069 0.000 1.118 56 W HN 0.449 nan 8.180 nan 0.000 0.629 57 R N 1.353 121.207 120.500 -1.076 0.000 2.738 57 R HA 0.402 4.742 4.340 0.000 0.000 0.268 57 R C -0.425 175.615 176.300 -0.434 0.000 1.062 57 R CA 0.377 55.891 56.100 -0.976 0.000 1.158 57 R CB 0.544 30.195 30.300 -1.082 0.000 1.046 57 R HN -0.269 nan 8.270 nan 0.000 0.493 58 T N -0.332 114.056 114.554 -0.277 0.000 2.993 58 T HA 0.437 4.787 4.350 0.000 0.000 0.312 58 T C 0.446 175.115 174.700 -0.051 0.000 1.115 58 T CA 0.374 62.402 62.100 -0.120 0.000 1.027 58 T CB 1.738 70.585 68.868 -0.035 0.000 1.116 58 T HN 0.861 nan 8.240 nan 0.000 0.464 59 G N 3.185 112.001 108.800 0.027 0.000 4.610 59 G HA2 -0.215 3.745 3.960 0.000 0.000 0.323 59 G HA3 -0.215 3.745 3.960 0.000 0.000 0.323 59 G C -0.746 174.175 174.900 0.034 0.000 1.377 59 G CA 0.262 45.398 45.100 0.059 0.000 1.023 59 G HN 0.714 nan 8.290 nan 0.000 0.755 60 L N 2.896 124.113 121.223 -0.009 0.000 2.346 60 L HA 0.620 4.960 4.340 0.000 0.000 0.276 60 L C 0.285 177.106 176.870 -0.081 0.000 1.006 60 L CA -0.465 54.360 54.840 -0.025 0.000 0.817 60 L CB 1.622 43.674 42.059 -0.012 0.000 1.272 60 L HN 0.815 nan 8.230 nan 0.000 0.421 61 D N 1.691 122.035 120.400 -0.094 0.000 2.447 61 D HA 0.046 4.686 4.640 0.000 0.000 0.265 61 D C 0.896 177.117 176.300 -0.133 0.000 1.250 61 D CA -0.270 53.640 54.000 -0.151 0.000 1.046 61 D CB 0.357 41.077 40.800 -0.134 0.000 1.095 61 D HN 0.617 nan 8.370 nan 0.000 0.555 62 E N 0.028 120.148 120.200 -0.134 0.000 2.331 62 E HA -0.254 4.096 4.350 0.000 0.000 0.199 62 E C 0.356 176.884 176.600 -0.119 0.000 1.008 62 E CA 1.179 57.526 56.400 -0.089 0.000 0.843 62 E CB -0.666 29.006 29.700 -0.046 0.000 0.761 62 E HN 0.590 nan 8.360 nan 0.000 0.507 63 N N -0.251 118.322 118.700 -0.212 0.000 2.254 63 N HA 0.183 4.923 4.740 0.000 0.000 0.190 63 N C 0.811 176.145 175.510 -0.293 0.000 1.107 63 N CA 0.400 53.213 53.050 -0.395 0.000 0.869 63 N CB 1.159 39.070 38.487 -0.961 0.000 0.983 63 N HN 0.340 nan 8.380 nan 0.000 0.487 64 G N 0.562 109.266 108.800 -0.160 0.000 2.159 64 G HA2 -0.209 3.751 3.960 0.000 0.000 0.227 64 G HA3 -0.209 3.751 3.960 0.000 0.000 0.227 64 G C -0.392 174.486 174.900 -0.035 0.000 0.986 64 G CA -0.378 44.679 45.100 -0.072 0.000 0.651 64 G HN 0.146 nan 8.290 nan 0.000 0.523 65 E N 1.068 121.238 120.200 -0.049 0.000 2.343 65 E HA 0.370 4.721 4.350 0.000 0.000 0.269 65 E C -2.283 174.336 176.600 0.032 0.000 1.047 65 E CA -2.046 54.368 56.400 0.023 0.000 0.874 65 E CB 0.480 30.208 29.700 0.047 0.000 1.033 65 E HN 0.128 nan 8.360 nan 0.000 0.409 66 P HA -0.095 nan 4.420 nan 0.000 0.263 66 P C -0.264 177.093 177.300 0.095 0.000 1.175 66 P CA 0.240 63.388 63.100 0.080 0.000 0.761 66 P CB 0.334 32.095 31.700 0.102 0.000 0.794 67 V N 3.557 123.531 119.914 0.099 0.000 2.521 67 V HA -0.043 4.077 4.120 0.000 0.000 0.286 67 V C 1.710 177.922 176.094 0.197 0.000 1.034 67 V CA 0.582 62.931 62.300 0.082 0.000 1.045 67 V CB 0.337 32.152 31.823 -0.012 0.000 0.974 67 V HN 0.688 nan 8.190 nan 0.000 0.480 68 H N 3.117 122.226 119.070 0.065 0.000 2.370 68 H HA 0.090 4.646 4.556 0.000 0.000 0.304 68 H C 1.692 177.092 175.328 0.120 0.000 1.055 68 H CA 1.340 57.451 56.048 0.105 0.000 1.373 68 H CB 0.307 30.103 29.762 0.056 0.000 1.423 68 H HN 0.637 nan 8.280 nan 0.000 0.533 69 S N -0.367 115.355 115.700 0.036 0.000 2.533 69 S HA 0.054 4.524 4.470 0.000 0.000 0.282 69 S C 0.783 175.269 174.600 -0.190 0.000 1.304 69 S CA 0.061 58.211 58.200 -0.084 0.000 1.063 69 S CB 0.638 63.763 63.200 -0.125 0.000 0.881 69 S HN 0.469 nan 8.310 nan 0.000 0.493 70 S N 4.489 120.105 115.700 -0.140 0.000 2.540 70 S HA 0.260 4.730 4.470 0.000 0.000 0.218 70 S C 0.460 175.041 174.600 -0.033 0.000 0.977 70 S CA -0.187 57.980 58.200 -0.055 0.000 0.918 70 S CB -0.073 63.221 63.200 0.156 0.000 0.806 70 S HN 0.692 nan 8.310 nan 0.000 0.496 71 M N 2.072 121.585 119.600 -0.144 0.000 2.250 71 M HA 0.342 4.822 4.480 0.000 0.000 0.344 71 M C -0.527 175.790 176.300 0.029 0.000 1.150 71 M CA -0.266 54.907 55.300 -0.211 0.000 1.147 71 M CB 0.685 33.118 32.600 -0.277 0.000 1.498 71 M HN 0.314 nan 8.290 nan 0.000 0.461 72 Y N -1.188 119.225 120.300 0.189 0.000 2.633 72 Y HA 0.680 5.230 4.550 0.000 0.000 0.339 72 Y C -0.275 175.603 175.900 -0.036 0.000 1.045 72 Y CA -1.799 56.402 58.100 0.169 0.000 1.098 72 Y CB 0.480 39.001 38.460 0.100 0.000 1.296 72 Y HN 0.399 nan 8.280 nan 0.000 0.494 73 R N 0.854 121.270 120.500 -0.139 0.000 2.638 73 R HA -0.061 4.279 4.340 0.000 0.000 0.268 73 R C -0.793 175.271 176.300 -0.393 0.000 1.006 73 R CA 0.525 56.203 56.100 -0.703 0.000 1.088 73 R CB -0.744 28.750 30.300 -1.343 0.000 0.950 73 R HN 1.061 nan 8.270 nan 0.000 0.419 74 Y N -3.012 117.387 120.300 0.166 0.000 4.936 74 Y HA -0.273 4.277 4.550 0.000 0.000 0.260 74 Y C 0.542 176.819 175.900 0.629 0.000 0.928 74 Y CA -0.038 58.292 58.100 0.385 0.000 1.869 74 Y CB -2.352 36.236 38.460 0.214 0.000 1.344 74 Y HN 0.581 nan 8.280 nan 0.000 0.521 75 L N 0.727 122.264 121.223 0.524 0.000 2.453 75 L HA 0.274 4.614 4.340 0.000 0.000 0.272 75 L C -0.149 177.112 176.870 0.652 0.000 1.182 75 L CA 0.296 55.393 54.840 0.428 0.000 0.858 75 L CB 0.282 42.247 42.059 -0.158 0.000 1.120 75 L HN 0.185 nan 8.230 nan 0.000 0.474 76 W N 2.992 124.457 121.300 0.275 0.000 2.950 76 W HA 0.377 5.037 4.660 0.000 0.000 0.340 76 W C 0.024 176.700 176.519 0.262 0.000 1.139 76 W CA -0.898 56.604 57.345 0.261 0.000 1.188 76 W CB 1.416 31.063 29.460 0.311 0.000 1.426 76 W HN 0.454 nan 8.180 nan 0.000 0.531 77 S N 1.431 117.408 115.700 0.463 0.000 2.599 77 S HA -0.134 4.336 4.470 0.000 0.000 0.303 77 S C 0.894 175.776 174.600 0.470 0.000 1.267 77 S CA 0.902 59.334 58.200 0.386 0.000 1.055 77 S CB -0.003 63.302 63.200 0.175 0.000 0.790 77 S HN 0.609 nan 8.310 nan 0.000 0.500 78 N N 2.921 121.841 118.700 0.366 0.000 2.203 78 N HA 0.301 5.041 4.740 0.000 0.000 0.207 78 N C 0.411 176.221 175.510 0.501 0.000 1.130 78 N CA -0.459 52.908 53.050 0.528 0.000 0.861 78 N CB 0.470 39.215 38.487 0.429 0.000 1.005 78 N HN 0.525 nan 8.380 nan 0.000 0.507 79 G N 0.489 109.318 108.800 0.047 0.000 2.733 79 G HA2 0.456 4.416 3.960 0.000 0.000 0.288 79 G HA3 0.456 4.416 3.960 0.000 0.000 0.288 79 G C -3.144 171.271 174.900 -0.808 0.000 1.373 79 G CA -1.634 43.093 45.100 -0.623 0.000 0.895 79 G HN -0.120 nan 8.290 nan 0.000 0.479 80 P HA 0.095 nan 4.420 nan 0.000 0.264 80 P C 0.904 177.720 177.300 -0.806 0.000 1.229 80 P CA -0.093 62.340 63.100 -1.113 0.000 0.780 80 P CB 1.122 32.053 31.700 -1.283 0.000 0.808 81 K N 4.562 124.543 120.400 -0.697 0.000 2.159 81 K HA -0.306 4.014 4.320 0.000 0.000 0.217 81 K C 1.258 177.594 176.600 -0.440 0.000 1.048 81 K CA 2.041 57.978 56.287 -0.584 0.000 0.941 81 K CB 0.029 32.071 32.500 -0.764 0.000 0.738 81 K HN 0.456 nan 8.250 nan 0.000 0.469 82 E N -0.357 119.579 120.200 -0.440 0.000 2.427 82 E HA -0.111 4.239 4.350 0.000 0.000 0.196 82 E C 1.961 178.369 176.600 -0.321 0.000 1.028 82 E CA 0.841 57.077 56.400 -0.273 0.000 0.864 82 E CB -0.428 29.153 29.700 -0.199 0.000 0.813 82 E HN 0.407 nan 8.360 nan 0.000 0.514 83 C N 1.511 120.490 119.300 -0.536 0.000 2.539 83 C HA 0.096 4.556 4.460 0.000 0.000 0.268 83 C C 1.979 176.742 174.990 -0.378 0.000 1.395 83 C CA -0.026 58.617 59.018 -0.624 0.000 1.757 83 C CB -0.723 26.260 27.740 -1.262 0.000 1.851 83 C HN 0.477 nan 8.230 nan 0.000 0.545 84 L N -0.495 120.518 121.223 -0.350 0.000 3.066 84 L HA 0.425 4.765 4.340 0.000 0.000 0.265 84 L C 0.188 176.929 176.870 -0.215 0.000 1.232 84 L CA 0.281 54.919 54.840 -0.338 0.000 1.031 84 L CB -0.824 40.820 42.059 -0.691 0.000 1.379 84 L HN 0.235 nan 8.230 nan 0.000 0.563 85 E N 1.507 121.631 120.200 -0.127 0.000 2.338 85 E HA 0.240 4.590 4.350 0.000 0.000 0.272 85 E C -0.893 175.579 176.600 -0.212 0.000 1.029 85 E CA -0.697 55.627 56.400 -0.125 0.000 0.872 85 E CB 0.698 30.416 29.700 0.030 0.000 1.015 85 E HN 0.239 nan 8.360 nan 0.000 0.417 86 F N 2.667 122.631 119.950 0.022 0.000 2.538 86 F HA 0.125 4.652 4.527 0.000 0.000 0.371 86 F C 1.326 177.037 175.800 -0.148 0.000 1.087 86 F CA 0.095 58.074 58.000 -0.036 0.000 1.250 86 F CB 0.622 39.605 39.000 -0.028 0.000 1.110 86 F HN 0.633 nan 8.300 nan 0.000 0.570 87 A N 2.100 124.880 122.820 -0.067 0.000 2.121 87 A HA -0.136 4.184 4.320 0.000 0.000 0.218 87 A C 1.633 179.076 177.584 -0.234 0.000 1.154 87 A CA 1.577 53.445 52.037 -0.281 0.000 0.679 87 A CB -0.657 18.038 19.000 -0.509 0.000 0.795 87 A HN 0.771 nan 8.150 nan 0.000 0.458 88 D N -3.719 116.599 120.400 -0.138 0.000 2.431 88 D HA 0.102 4.742 4.640 0.000 0.000 0.213 88 D C -0.359 175.993 176.300 0.086 0.000 1.130 88 D CA -0.230 53.719 54.000 -0.086 0.000 0.834 88 D CB -0.148 40.579 40.800 -0.122 0.000 0.985 88 D HN 0.336 nan 8.370 nan 0.000 0.504 89 Y N 1.456 121.737 120.300 -0.032 0.000 2.323 89 Y HA 0.217 4.767 4.550 0.000 0.000 0.333 89 Y C -0.506 175.444 175.900 0.082 0.000 1.173 89 Y CA -0.757 57.335 58.100 -0.013 0.000 1.342 89 Y CB 0.281 38.658 38.460 -0.138 0.000 1.168 89 Y HN -0.048 nan 8.280 nan 0.000 0.464 90 T N -0.248 114.218 114.554 -0.146 0.000 2.788 90 T HA 0.178 4.528 4.350 0.000 0.000 0.287 90 T C 0.950 175.578 174.700 -0.120 0.000 1.007 90 T CA -0.107 61.938 62.100 -0.091 0.000 1.005 90 T CB 0.605 69.451 68.868 -0.037 0.000 1.012 90 T HN 0.404 nan 8.240 nan 0.000 0.530 91 F N 0.561 120.532 119.950 0.034 0.000 2.234 91 F HA 0.021 4.548 4.527 0.000 0.000 0.299 91 F C 2.278 178.160 175.800 0.137 0.000 1.087 91 F CA 1.207 59.241 58.000 0.056 0.000 1.340 91 F CB -0.525 38.440 39.000 -0.057 0.000 1.031 91 F HN 0.552 nan 8.300 nan 0.000 0.500 92 D N 0.002 120.525 120.400 0.205 0.000 2.097 92 D HA -0.205 4.435 4.640 0.000 0.000 0.195 92 D C 2.160 178.482 176.300 0.037 0.000 0.989 92 D CA 1.303 55.376 54.000 0.122 0.000 0.827 92 D CB -0.545 40.296 40.800 0.068 0.000 0.966 92 D HN 0.366 nan 8.370 nan 0.000 0.456 93 E N -0.501 119.654 120.200 -0.075 0.000 2.085 93 E HA -0.262 4.088 4.350 0.000 0.000 0.194 93 E C 1.977 178.452 176.600 -0.209 0.000 0.994 93 E CA 1.166 57.458 56.400 -0.180 0.000 0.801 93 E CB 0.032 29.532 29.700 -0.333 0.000 0.743 93 E HN 0.357 nan 8.360 nan 0.000 0.453 94 H N -1.484 117.378 119.070 -0.347 0.000 2.384 94 H HA -0.006 4.550 4.556 0.000 0.000 0.300 94 H C 1.269 176.440 175.328 -0.262 0.000 1.057 94 H CA 1.680 57.520 56.048 -0.347 0.000 1.370 94 H CB -0.036 29.514 29.762 -0.354 0.000 1.417 94 H HN 0.131 nan 8.280 nan 0.000 0.527 95 F N -0.642 119.328 119.950 0.033 0.000 2.754 95 F HA 0.248 4.775 4.527 0.000 0.000 0.297 95 F C 2.247 178.038 175.800 -0.015 0.000 1.122 95 F CA 0.776 58.783 58.000 0.010 0.000 1.400 95 F CB 0.310 39.398 39.000 0.147 0.000 1.117 95 F HN 0.453 nan 8.300 nan 0.000 0.587 96 G N 0.473 109.348 108.800 0.125 0.000 2.328 96 G HA2 -0.352 3.608 3.960 0.000 0.000 0.256 96 G HA3 -0.352 3.608 3.960 0.000 0.000 0.256 96 G C 0.391 175.343 174.900 0.087 0.000 1.014 96 G CA 0.827 45.971 45.100 0.073 0.000 0.620 96 G HN 0.473 nan 8.290 nan 0.000 0.530 97 K N 0.045 120.522 120.400 0.128 0.000 2.444 97 K HA 0.736 5.056 4.320 0.000 0.000 0.252 97 K C -3.180 173.464 176.600 0.074 0.000 0.993 97 K CA -2.316 54.018 56.287 0.079 0.000 0.847 97 K CB 1.303 33.837 32.500 0.056 0.000 1.340 97 K HN 0.044 nan 8.250 nan 0.000 0.446 98 P HA 0.244 nan 4.420 nan 0.000 0.272 98 P C -0.739 176.525 177.300 -0.060 0.000 1.223 98 P CA -0.445 62.652 63.100 -0.006 0.000 0.784 98 P CB 0.363 32.056 31.700 -0.012 0.000 0.923 99 I N -2.530 117.966 120.570 -0.123 0.000 3.191 99 I HA 0.830 5.000 4.170 0.000 0.000 0.313 99 I C -0.331 175.694 176.117 -0.154 0.000 1.193 99 I CA -1.731 59.462 61.300 -0.178 0.000 0.968 99 I CB 1.710 39.534 38.000 -0.293 0.000 1.262 99 I HN 0.277 nan 8.210 nan 0.000 0.456 100 A N 1.710 124.463 122.820 -0.110 0.000 2.307 100 A HA 0.367 4.687 4.320 0.000 0.000 0.271 100 A C 0.944 178.496 177.584 -0.053 0.000 1.188 100 A CA 0.306 52.331 52.037 -0.019 0.000 0.810 100 A CB -0.112 18.922 19.000 0.056 0.000 1.123 100 A HN 0.805 nan 8.150 nan 0.000 0.509 101 S N -1.847 113.885 115.700 0.053 0.000 2.535 101 S HA 0.210 4.680 4.470 0.000 0.000 0.214 101 S C -0.778 173.619 174.600 -0.338 0.000 0.980 101 S CA 0.420 58.554 58.200 -0.111 0.000 0.907 101 S CB -0.199 63.065 63.200 0.107 0.000 0.790 101 S HN 0.512 nan 8.310 nan 0.000 0.510 102 Y N 1.197 121.507 120.300 0.016 0.000 2.477 102 Y HA 0.361 4.911 4.550 0.000 0.000 0.340 102 Y C -2.934 172.905 175.900 -0.102 0.000 0.987 102 Y CA -2.628 55.506 58.100 0.057 0.000 1.127 102 Y CB 0.317 38.924 38.460 0.245 0.000 1.139 102 Y HN 0.044 nan 8.280 nan 0.000 0.637 103 P HA 0.060 nan 4.420 nan 0.000 0.269 103 P C -2.446 174.466 177.300 -0.645 0.000 1.209 103 P CA -0.940 61.706 63.100 -0.756 0.000 0.776 103 P CB 0.410 31.789 31.700 -0.536 0.000 0.876 104 P HA 0.117 nan 4.420 nan 0.000 0.273 104 P C 1.131 178.369 177.300 -0.103 0.000 1.250 104 P CA -0.331 62.369 63.100 -0.668 0.000 0.793 104 P CB 0.504 31.704 31.700 -0.833 0.000 1.011 105 R N 1.130 121.715 120.500 0.143 0.000 2.143 105 R HA -0.277 4.063 4.340 0.000 0.000 0.239 105 R C 1.908 178.441 176.300 0.388 0.000 1.126 105 R CA 2.350 58.673 56.100 0.371 0.000 0.927 105 R CB -0.798 29.627 30.300 0.209 0.000 0.860 105 R HN 0.550 nan 8.270 nan 0.000 0.433 106 E N -0.450 119.906 120.200 0.260 0.000 2.171 106 E HA -0.181 4.169 4.350 0.000 0.000 0.197 106 E C 1.894 178.714 176.600 0.367 0.000 0.997 106 E CA 1.605 58.229 56.400 0.373 0.000 0.810 106 E CB 0.129 29.996 29.700 0.278 0.000 0.738 106 E HN 0.271 nan 8.360 nan 0.000 0.467 107 V N 0.832 120.861 119.914 0.192 0.000 2.323 107 V HA -0.237 3.883 4.120 0.000 0.000 0.244 107 V C 2.366 178.671 176.094 0.352 0.000 1.041 107 V CA 1.330 63.758 62.300 0.213 0.000 1.025 107 V CB -0.375 31.360 31.823 -0.147 0.000 0.656 107 V HN 0.319 nan 8.190 nan 0.000 0.451 108 L N -1.514 119.854 121.223 0.240 0.000 2.141 108 L HA -0.172 4.168 4.340 0.000 0.000 0.209 108 L C 2.343 179.324 176.870 0.186 0.000 1.094 108 L CA 1.604 56.564 54.840 0.200 0.000 0.763 108 L CB -0.516 41.478 42.059 -0.108 0.000 0.908 108 L HN 0.524 nan 8.230 nan 0.000 0.437 109 W N 1.782 123.142 121.300 0.101 0.000 2.317 109 W HA -0.297 4.363 4.660 0.000 0.000 0.318 109 W C 2.213 178.763 176.519 0.051 0.000 1.227 109 W CA 2.030 59.441 57.345 0.111 0.000 1.269 109 W CB -0.496 29.115 29.460 0.252 0.000 1.155 109 W HN 0.248 nan 8.180 nan 0.000 0.484 110 D N -2.029 118.441 120.400 0.117 0.000 2.144 110 D HA -0.303 4.337 4.640 0.000 0.000 0.199 110 D C 2.143 178.313 176.300 -0.217 0.000 0.984 110 D CA 1.740 55.704 54.000 -0.061 0.000 0.834 110 D CB -0.568 40.355 40.800 0.206 0.000 0.955 110 D HN 0.179 nan 8.370 nan 0.000 0.465 111 Y N 1.653 121.764 120.300 -0.316 0.000 2.070 111 Y HA -0.187 4.363 4.550 0.000 0.000 0.280 111 Y C 2.045 177.672 175.900 -0.455 0.000 1.148 111 Y CA 2.106 59.820 58.100 -0.642 0.000 1.125 111 Y CB -0.795 37.587 38.460 -0.129 0.000 0.975 111 Y HN 0.204 nan 8.280 nan 0.000 0.492 112 I N -1.461 118.841 120.570 -0.448 0.000 2.315 112 I HA -0.192 3.978 4.170 0.000 0.000 0.248 112 I C 2.119 177.820 176.117 -0.693 0.000 1.117 112 I CA 1.679 62.649 61.300 -0.550 0.000 1.404 112 I CB -0.597 37.103 38.000 -0.500 0.000 1.071 112 I HN 0.061 nan 8.210 nan 0.000 0.419 113 K N 1.757 121.752 120.400 -0.674 0.000 2.063 113 K HA -0.058 4.262 4.320 0.000 0.000 0.208 113 K C 2.268 178.490 176.600 -0.630 0.000 1.048 113 K CA 1.664 57.467 56.287 -0.805 0.000 0.928 113 K CB -0.658 31.447 32.500 -0.659 0.000 0.713 113 K HN 0.575 nan 8.250 nan 0.000 0.442 114 G N 1.241 109.739 108.800 -0.504 0.000 2.529 114 G HA2 -0.356 3.604 3.960 0.000 0.000 0.219 114 G HA3 -0.356 3.604 3.960 0.000 0.000 0.219 114 G C 1.460 175.984 174.900 -0.627 0.000 1.177 114 G CA 1.246 46.165 45.100 -0.301 0.000 0.773 114 G HN 0.282 nan 8.290 nan 0.000 0.573 115 R N 0.237 120.023 120.500 -1.190 0.000 2.081 115 R HA -0.073 4.267 4.340 0.000 0.000 0.235 115 R C 2.698 178.501 176.300 -0.828 0.000 1.131 115 R CA 1.972 57.142 56.100 -1.550 0.000 0.960 115 R CB -0.320 28.998 30.300 -1.637 0.000 0.856 115 R HN 0.409 nan 8.270 nan 0.000 0.436 116 V N -2.218 117.259 119.914 -0.730 0.000 3.129 116 V HA 0.015 4.135 4.120 0.000 0.000 0.259 116 V C 1.595 177.574 176.094 -0.191 0.000 1.116 116 V CA 1.172 63.168 62.300 -0.506 0.000 1.127 116 V CB -0.241 31.139 31.823 -0.739 0.000 0.742 116 V HN 0.242 nan 8.190 nan 0.000 0.474 117 E N 1.249 121.335 120.200 -0.191 0.000 2.015 117 E HA -0.192 4.158 4.350 0.000 0.000 0.191 117 E C 2.222 178.805 176.600 -0.028 0.000 0.991 117 E CA 1.556 57.971 56.400 0.025 0.000 0.802 117 E CB -0.242 29.467 29.700 0.016 0.000 0.759 117 E HN 0.648 nan 8.360 nan 0.000 0.447 118 K N 0.682 121.018 120.400 -0.107 0.000 2.089 118 K HA -0.203 4.117 4.320 0.000 0.000 0.210 118 K C 1.930 178.490 176.600 -0.066 0.000 1.048 118 K CA 1.537 57.782 56.287 -0.071 0.000 0.926 118 K CB -0.157 32.300 32.500 -0.071 0.000 0.714 118 K HN 0.119 nan 8.250 nan 0.000 0.448 119 A N 0.266 123.019 122.820 -0.111 0.000 2.168 119 A HA 0.128 4.448 4.320 0.000 0.000 0.215 119 A C 1.367 178.953 177.584 0.003 0.000 1.152 119 A CA 0.970 52.968 52.037 -0.064 0.000 0.716 119 A CB -0.633 18.303 19.000 -0.108 0.000 0.794 119 A HN 0.617 nan 8.150 nan 0.000 0.465 120 G N -0.564 108.251 108.800 0.024 0.000 2.305 120 G HA2 -0.240 3.720 3.960 0.000 0.000 0.287 120 G HA3 -0.240 3.720 3.960 0.000 0.000 0.287 120 G C 0.794 175.726 174.900 0.053 0.000 1.036 120 G CA 0.955 46.078 45.100 0.038 0.000 0.887 120 G HN 1.533 nan 8.290 nan 0.000 0.505 121 V N -2.694 117.313 119.914 0.155 0.000 3.649 121 V HA 0.300 4.420 4.120 0.000 0.000 0.275 121 V C 2.312 178.539 176.094 0.222 0.000 1.281 121 V CA 1.503 63.958 62.300 0.258 0.000 1.143 121 V CB -0.179 31.825 31.823 0.301 0.000 0.892 121 V HN 0.452 nan 8.190 nan 0.000 0.441 122 R N 2.461 123.062 120.500 0.168 0.000 2.117 122 R HA -0.229 4.111 4.340 0.000 0.000 0.243 122 R C 2.323 178.548 176.300 -0.125 0.000 1.143 122 R CA 2.304 58.355 56.100 -0.081 0.000 0.968 122 R CB -0.253 29.856 30.300 -0.317 0.000 0.863 122 R HN 0.812 nan 8.270 nan 0.000 0.444 123 K N -1.115 119.161 120.400 -0.206 0.000 2.360 123 K HA -0.176 4.144 4.320 0.000 0.000 0.201 123 K C 0.859 177.249 176.600 -0.350 0.000 1.046 123 K CA 1.464 57.566 56.287 -0.307 0.000 0.940 123 K CB -0.207 32.049 32.500 -0.406 0.000 0.748 123 K HN 0.290 nan 8.250 nan 0.000 0.465 124 Y N 1.299 121.530 120.300 -0.115 0.000 2.511 124 Y HA 0.270 4.820 4.550 0.000 0.000 0.279 124 Y C 0.655 176.405 175.900 -0.250 0.000 1.157 124 Y CA -0.341 57.660 58.100 -0.164 0.000 1.300 124 Y CB 0.108 38.474 38.460 -0.157 0.000 1.052 124 Y HN -0.057 nan 8.280 nan 0.000 0.529 125 I N 0.877 121.344 120.570 -0.172 0.000 2.359 125 I HA 0.292 4.462 4.170 0.000 0.000 0.294 125 I C -0.077 175.792 176.117 -0.413 0.000 0.987 125 I CA -0.615 60.434 61.300 -0.419 0.000 1.225 125 I CB 1.305 38.856 38.000 -0.748 0.000 1.366 125 I HN -0.152 nan 8.210 nan 0.000 0.466 126 R N 5.813 126.078 120.500 -0.392 0.000 2.247 126 R HA 0.422 4.762 4.340 0.000 0.000 0.329 126 R C -0.898 175.302 176.300 -0.166 0.000 1.014 126 R CA -0.511 55.493 56.100 -0.159 0.000 0.907 126 R CB 0.684 30.982 30.300 -0.003 0.000 1.146 126 R HN 0.361 nan 8.270 nan 0.000 0.499 127 F N 1.188 121.141 119.950 0.005 0.000 2.373 127 F HA 0.045 4.572 4.527 0.000 0.000 0.302 127 F C 1.796 177.632 175.800 0.060 0.000 1.247 127 F CA -0.054 57.956 58.000 0.017 0.000 1.169 127 F CB 0.304 39.287 39.000 -0.029 0.000 1.309 127 F HN 0.581 nan 8.300 nan 0.000 0.537 128 N N -0.001 118.886 118.700 0.310 0.000 2.701 128 N HA -0.208 4.532 4.740 0.000 0.000 0.250 128 N C -1.141 174.488 175.510 0.198 0.000 1.046 128 N CA 0.521 53.707 53.050 0.227 0.000 0.733 128 N CB -0.552 38.054 38.487 0.198 0.000 0.973 128 N HN 0.512 nan 8.380 nan 0.000 0.541 129 T N 0.318 114.961 114.554 0.149 0.000 2.890 129 T HA 0.555 4.905 4.350 0.000 0.000 0.295 129 T C -0.316 174.379 174.700 -0.008 0.000 0.993 129 T CA -0.308 61.827 62.100 0.059 0.000 0.979 129 T CB 1.654 70.608 68.868 0.142 0.000 0.967 129 T HN 0.332 nan 8.240 nan 0.000 0.441 130 A N 3.268 126.037 122.820 -0.085 0.000 2.290 130 A HA 0.694 5.014 4.320 0.000 0.000 0.310 130 A C 0.227 177.661 177.584 -0.250 0.000 1.202 130 A CA -0.565 51.415 52.037 -0.095 0.000 0.837 130 A CB 0.431 19.450 19.000 0.033 0.000 1.139 130 A HN 0.703 nan 8.150 nan 0.000 0.509 131 V N 4.412 124.130 119.914 -0.327 0.000 2.521 131 V HA 0.109 4.229 4.120 0.000 0.000 0.286 131 V C 1.214 177.167 176.094 -0.235 0.000 1.034 131 V CA 0.005 62.029 62.300 -0.460 0.000 1.045 131 V CB 0.589 31.978 31.823 -0.723 0.000 0.974 131 V HN 1.002 nan 8.190 nan 0.000 0.480 132 R N 1.641 122.054 120.500 -0.144 0.000 2.142 132 R HA 0.235 4.575 4.340 0.000 0.000 0.204 132 R C 0.159 176.587 176.300 0.213 0.000 1.059 132 R CA 0.506 56.623 56.100 0.029 0.000 1.055 132 R CB 0.177 30.463 30.300 -0.023 0.000 0.976 132 R HN 0.801 nan 8.270 nan 0.000 0.483 133 H N -1.274 117.813 119.070 0.029 0.000 3.079 133 H HA 0.441 4.997 4.556 0.000 0.000 0.356 133 H C -1.722 173.664 175.328 0.097 0.000 1.221 133 H CA -0.666 55.441 56.048 0.098 0.000 1.185 133 H CB 1.610 31.402 29.762 0.051 0.000 1.882 133 H HN -0.270 nan 8.280 nan 0.000 0.543 134 V N 4.063 123.914 119.914 -0.104 0.000 2.483 134 V HA 0.386 4.506 4.120 0.000 0.000 0.297 134 V C -0.286 175.673 176.094 -0.226 0.000 1.027 134 V CA -0.669 61.605 62.300 -0.044 0.000 0.855 134 V CB 1.680 33.601 31.823 0.163 0.000 0.995 134 V HN 0.733 nan 8.190 nan 0.000 0.424 135 E N 2.871 123.022 120.200 -0.081 0.000 2.238 135 E HA 0.523 4.873 4.350 0.000 0.000 0.267 135 E C -1.705 175.003 176.600 0.180 0.000 0.887 135 E CA -0.747 55.630 56.400 -0.038 0.000 0.769 135 E CB 2.756 32.392 29.700 -0.108 0.000 1.187 135 E HN 0.522 nan 8.360 nan 0.000 0.416 136 F N 3.343 123.259 119.950 -0.056 0.000 2.415 136 F HA 0.333 4.860 4.527 0.000 0.000 0.348 136 F C -0.515 175.164 175.800 -0.201 0.000 1.119 136 F CA -1.004 56.837 58.000 -0.264 0.000 1.069 136 F CB 0.746 39.540 39.000 -0.343 0.000 1.124 136 F HN 0.281 nan 8.300 nan 0.000 0.472 137 N N 6.753 124.948 118.700 -0.841 0.000 2.462 137 N HA 0.051 4.791 4.740 0.000 0.000 0.242 137 N C 0.871 175.806 175.510 -0.959 0.000 1.010 137 N CA -0.244 52.409 53.050 -0.662 0.000 0.939 137 N CB 1.250 39.503 38.487 -0.390 0.000 1.127 137 N HN 0.655 nan 8.380 nan 0.000 0.509 138 E N 1.830 121.629 120.200 -0.668 0.000 2.070 138 E HA -0.220 4.130 4.350 0.000 0.000 0.197 138 E C 1.112 177.520 176.600 -0.320 0.000 1.004 138 E CA 1.483 57.611 56.400 -0.452 0.000 0.805 138 E CB 0.052 29.641 29.700 -0.184 0.000 0.744 138 E HN 0.663 nan 8.360 nan 0.000 0.451 139 D N 0.223 120.472 120.400 -0.250 0.000 2.104 139 D HA -0.135 4.505 4.640 0.000 0.000 0.194 139 D C 1.817 178.013 176.300 -0.174 0.000 0.994 139 D CA 1.988 55.887 54.000 -0.170 0.000 0.830 139 D CB -0.581 40.141 40.800 -0.131 0.000 0.959 139 D HN 0.202 nan 8.370 nan 0.000 0.452 140 S N -1.999 113.565 115.700 -0.227 0.000 2.535 140 S HA 0.103 4.573 4.470 0.000 0.000 0.214 140 S C 0.756 175.231 174.600 -0.208 0.000 0.980 140 S CA 0.218 58.308 58.200 -0.183 0.000 0.907 140 S CB 0.097 63.202 63.200 -0.159 0.000 0.790 140 S HN 0.121 nan 8.310 nan 0.000 0.510 141 Q N 1.429 121.021 119.800 -0.347 0.000 2.487 141 Q HA -0.144 4.196 4.340 0.000 0.000 0.279 141 Q C -0.026 175.865 176.000 -0.182 0.000 1.228 141 Q CA 1.115 56.751 55.803 -0.277 0.000 0.873 141 Q CB -2.318 26.387 28.738 -0.054 0.000 1.260 141 Q HN 0.947 nan 8.270 nan 0.000 0.471 142 T N -3.697 110.636 114.554 -0.368 0.000 2.887 142 T HA 0.819 5.169 4.350 0.000 0.000 0.292 142 T C -0.370 174.208 174.700 -0.202 0.000 1.087 142 T CA -0.856 61.159 62.100 -0.141 0.000 1.009 142 T CB 1.147 69.981 68.868 -0.055 0.000 1.203 142 T HN 0.104 nan 8.240 nan 0.000 0.518 143 F N 0.558 120.643 119.950 0.225 0.000 2.443 143 F HA 0.556 5.083 4.527 0.000 0.000 0.335 143 F C 0.758 176.671 175.800 0.188 0.000 1.104 143 F CA -0.693 57.463 58.000 0.260 0.000 1.013 143 F CB 2.218 41.410 39.000 0.321 0.000 1.136 143 F HN 0.535 nan 8.300 nan 0.000 0.470 144 T N 3.332 118.057 114.554 0.284 0.000 2.749 144 T HA 0.472 4.822 4.350 0.000 0.000 0.287 144 T C -0.491 174.333 174.700 0.207 0.000 0.970 144 T CA -0.496 61.723 62.100 0.198 0.000 0.980 144 T CB 0.975 69.895 68.868 0.086 0.000 0.924 144 T HN 0.233 nan 8.240 nan 0.000 0.456 145 V N 4.664 124.731 119.914 0.255 0.000 2.370 145 V HA 0.382 4.502 4.120 0.000 0.000 0.283 145 V C 0.363 176.435 176.094 -0.036 0.000 1.023 145 V CA -0.668 61.698 62.300 0.110 0.000 0.857 145 V CB 1.559 33.462 31.823 0.133 0.000 0.985 145 V HN 0.936 nan 8.190 nan 0.000 0.443 146 T N 5.285 119.775 114.554 -0.106 0.000 2.767 146 T HA 0.655 5.005 4.350 0.000 0.000 0.284 146 T C -0.195 174.292 174.700 -0.356 0.000 0.973 146 T CA -0.403 61.593 62.100 -0.174 0.000 0.996 146 T CB 1.443 70.296 68.868 -0.025 0.000 0.927 146 T HN 0.687 nan 8.240 nan 0.000 0.456 147 V N 1.459 121.033 119.914 -0.567 0.000 3.102 147 V HA 0.754 4.874 4.120 0.000 0.000 0.312 147 V C -1.061 174.707 176.094 -0.543 0.000 1.135 147 V CA -1.326 60.580 62.300 -0.657 0.000 1.022 147 V CB 2.128 33.346 31.823 -1.010 0.000 1.056 147 V HN 0.833 nan 8.190 nan 0.000 0.436 148 Q N 1.374 120.919 119.800 -0.424 0.000 2.327 148 Q HA 0.362 4.702 4.340 0.000 0.000 0.270 148 Q C -1.317 174.434 176.000 -0.416 0.000 1.022 148 Q CA -0.452 55.120 55.803 -0.385 0.000 0.773 148 Q CB 1.674 30.183 28.738 -0.381 0.000 1.251 148 Q HN 0.942 nan 8.270 nan 0.000 0.457 149 D N 2.585 122.854 120.400 -0.218 0.000 2.339 149 D HA 0.045 4.685 4.640 0.000 0.000 0.241 149 D C 0.192 176.430 176.300 -0.103 0.000 1.183 149 D CA 0.006 53.971 54.000 -0.058 0.000 0.859 149 D CB 0.736 41.642 40.800 0.176 0.000 1.067 149 D HN 0.702 nan 8.370 nan 0.000 0.484 150 H N 2.381 121.490 119.070 0.066 0.000 2.551 150 H HA 0.028 4.584 4.556 0.000 0.000 0.266 150 H C 1.234 176.596 175.328 0.058 0.000 0.977 150 H CA 0.491 56.571 56.048 0.053 0.000 1.163 150 H CB 0.491 30.278 29.762 0.043 0.000 1.381 150 H HN 0.390 nan 8.280 nan 0.000 0.581 151 T N -0.224 114.425 114.554 0.158 0.000 2.894 151 T HA -0.085 4.265 4.350 0.000 0.000 0.258 151 T C 2.093 176.847 174.700 0.090 0.000 1.043 151 T CA 1.738 63.907 62.100 0.115 0.000 1.141 151 T CB -0.067 68.862 68.868 0.103 0.000 0.873 151 T HN 0.521 nan 8.240 nan 0.000 0.449 152 T N -1.042 113.563 114.554 0.085 0.000 3.086 152 T HA 0.165 4.515 4.350 0.000 0.000 0.250 152 T C 0.508 175.248 174.700 0.066 0.000 1.074 152 T CA 0.368 62.508 62.100 0.067 0.000 0.988 152 T CB -0.250 68.655 68.868 0.061 0.000 0.988 152 T HN 0.199 nan 8.240 nan 0.000 0.530 153 D N 1.278 121.723 120.400 0.075 0.000 2.689 153 D HA -0.131 4.509 4.640 0.000 0.000 0.237 153 D C -0.787 175.539 176.300 0.042 0.000 1.148 153 D CA 0.934 54.975 54.000 0.067 0.000 0.656 153 D CB -1.469 39.380 40.800 0.082 0.000 1.050 153 D HN 0.579 nan 8.370 nan 0.000 0.426 154 T N 0.291 114.869 114.554 0.040 0.000 2.887 154 T HA 0.682 5.032 4.350 0.000 0.000 0.288 154 T C 0.509 175.242 174.700 0.054 0.000 1.021 154 T CA -0.685 61.457 62.100 0.070 0.000 1.000 154 T CB 1.626 70.567 68.868 0.121 0.000 1.034 154 T HN 0.119 nan 8.240 nan 0.000 0.467 155 I N 3.448 124.046 120.570 0.046 0.000 2.382 155 I HA 0.500 4.670 4.170 0.000 0.000 0.286 155 I C -0.843 175.315 176.117 0.069 0.000 1.002 155 I CA -0.959 60.327 61.300 -0.025 0.000 1.135 155 I CB 0.798 38.769 38.000 -0.049 0.000 1.288 155 I HN 0.727 nan 8.210 nan 0.000 0.448 156 Y N 3.945 124.223 120.300 -0.036 0.000 2.638 156 Y HA 0.854 5.404 4.550 0.000 0.000 0.339 156 Y C -0.592 175.299 175.900 -0.015 0.000 1.084 156 Y CA -1.234 56.858 58.100 -0.014 0.000 1.068 156 Y CB 1.380 39.842 38.460 0.002 0.000 1.294 156 Y HN 0.463 nan 8.280 nan 0.000 0.480 157 S N 0.857 116.684 115.700 0.212 0.000 2.569 157 S HA 0.975 5.445 4.470 0.000 0.000 0.280 157 S C -1.113 173.623 174.600 0.227 0.000 1.111 157 S CA -0.328 57.941 58.200 0.115 0.000 0.887 157 S CB 1.692 64.928 63.200 0.059 0.000 1.095 157 S HN 1.516 nan 8.310 nan 0.000 0.476 158 A N 0.962 123.913 122.820 0.218 0.000 2.469 158 A HA 0.966 5.286 4.320 0.000 0.000 0.299 158 A C -0.232 177.333 177.584 -0.032 0.000 1.098 158 A CA -0.711 51.382 52.037 0.093 0.000 0.737 158 A CB 1.254 20.324 19.000 0.116 0.000 1.312 158 A HN 1.754 nan 8.150 nan 0.000 0.414 159 A N 0.338 123.005 122.820 -0.255 0.000 2.306 159 A HA 0.818 5.138 4.320 0.000 0.000 0.314 159 A C -1.016 176.263 177.584 -0.509 0.000 1.164 159 A CA -0.147 51.776 52.037 -0.191 0.000 0.822 159 A CB -0.018 18.910 19.000 -0.120 0.000 1.130 159 A HN 0.744 nan 8.150 nan 0.000 0.496 160 F N 0.024 120.076 119.950 0.170 0.000 2.613 160 F HA 0.338 4.865 4.527 0.000 0.000 0.310 160 F C 0.635 176.582 175.800 0.246 0.000 1.085 160 F CA -0.653 57.454 58.000 0.179 0.000 0.945 160 F CB 2.319 41.420 39.000 0.169 0.000 1.298 160 F HN 0.650 nan 8.300 nan 0.000 0.455 161 D N 0.502 121.110 120.400 0.346 0.000 2.240 161 D HA -0.017 4.623 4.640 0.000 0.000 0.206 161 D C -0.488 175.823 176.300 0.018 0.000 0.963 161 D CA 1.539 55.610 54.000 0.118 0.000 0.863 161 D CB 0.365 41.155 40.800 -0.017 0.000 0.973 161 D HN 0.293 nan 8.370 nan 0.000 0.501 162 Y N -0.588 119.930 120.300 0.363 0.000 2.553 162 Y HA 0.454 5.004 4.550 0.000 0.000 0.347 162 Y C -0.308 175.521 175.900 -0.119 0.000 1.019 162 Y CA -1.050 57.184 58.100 0.224 0.000 1.032 162 Y CB 2.265 40.878 38.460 0.255 0.000 1.284 162 Y HN -0.421 nan 8.280 nan 0.000 0.466 163 V N 2.577 122.321 119.914 -0.283 0.000 2.638 163 V HA 0.545 4.665 4.120 0.000 0.000 0.306 163 V C -1.123 174.594 176.094 -0.628 0.000 1.052 163 V CA -0.921 61.016 62.300 -0.605 0.000 0.885 163 V CB 1.967 33.208 31.823 -0.971 0.000 0.999 163 V HN 0.525 nan 8.190 nan 0.000 0.424 164 V N 3.279 122.894 119.914 -0.499 0.000 2.357 164 V HA 0.332 4.452 4.120 0.000 0.000 0.284 164 V C 0.024 175.821 176.094 -0.494 0.000 1.018 164 V CA -0.543 61.499 62.300 -0.430 0.000 0.841 164 V CB 1.515 33.187 31.823 -0.252 0.000 0.991 164 V HN 1.011 nan 8.190 nan 0.000 0.437 165 C N 6.177 125.106 119.300 -0.618 0.000 2.303 165 C HA 0.527 4.987 4.460 0.000 0.000 0.341 165 C C 0.850 175.788 174.990 -0.088 0.000 1.244 165 C CA -0.204 58.594 59.018 -0.367 0.000 1.765 165 C CB -1.139 26.306 27.740 -0.491 0.000 2.379 165 C HN 1.005 nan 8.230 nan 0.000 0.530 166 C N 4.795 124.081 119.300 -0.024 0.000 2.955 166 C HA 0.221 4.681 4.460 0.000 0.000 0.229 166 C C 1.650 176.676 174.990 0.060 0.000 1.842 166 C CA -0.225 58.802 59.018 0.015 0.000 1.539 166 C CB -1.771 25.936 27.740 -0.056 0.000 2.869 166 C HN 0.978 nan 8.230 nan 0.000 0.503 167 T N -2.047 112.626 114.554 0.198 0.000 3.086 167 T HA 0.463 4.813 4.350 0.000 0.000 0.250 167 T C 1.056 175.895 174.700 0.231 0.000 1.074 167 T CA 0.755 62.978 62.100 0.206 0.000 0.988 167 T CB 0.229 69.312 68.868 0.359 0.000 0.988 167 T HN 1.190 nan 8.240 nan 0.000 0.530 168 G N 2.272 111.184 108.800 0.187 0.000 2.829 168 G HA2 -0.079 3.881 3.960 0.000 0.000 0.628 168 G HA3 -0.079 3.881 3.960 0.000 0.000 0.628 168 G C -0.198 174.655 174.900 -0.078 0.000 1.412 168 G CA 0.003 45.126 45.100 0.038 0.000 0.864 168 G HN 1.222 nan 8.290 nan 0.000 0.544 169 H N -3.269 115.536 119.070 -0.441 0.000 2.904 169 H HA 0.587 5.143 4.556 0.000 0.000 0.242 169 H C -0.075 174.802 175.328 -0.751 0.000 1.193 169 H CA -0.497 55.118 56.048 -0.721 0.000 0.946 169 H CB -0.045 28.971 29.762 -1.244 0.000 2.135 169 H HN 0.460 nan 8.280 nan 0.000 0.652 170 F N 0.573 120.203 119.950 -0.534 0.000 2.818 170 F HA 0.471 4.998 4.527 0.000 0.000 0.369 170 F C 0.683 175.783 175.800 -1.167 0.000 1.327 170 F CA -0.440 56.994 58.000 -0.944 0.000 1.211 170 F CB 1.138 39.659 39.000 -0.797 0.000 1.036 170 F HN 0.236 nan 8.300 nan 0.000 0.510 171 S N -1.667 113.739 115.700 -0.490 0.000 2.727 171 S HA 0.069 4.539 4.470 0.000 0.000 0.249 171 S C 0.731 175.195 174.600 -0.228 0.000 1.079 171 S CA 0.109 58.090 58.200 -0.365 0.000 0.912 171 S CB 0.593 63.500 63.200 -0.488 0.000 0.861 171 S HN 0.132 nan 8.310 nan 0.000 0.484 172 T N 5.274 119.806 114.554 -0.037 0.000 2.747 172 T HA 0.381 4.731 4.350 0.000 0.000 0.301 172 T C -2.853 171.858 174.700 0.017 0.000 0.952 172 T CA -1.337 60.723 62.100 -0.066 0.000 0.983 172 T CB 1.004 69.847 68.868 -0.042 0.000 0.930 172 T HN 0.045 nan 8.240 nan 0.000 0.494 173 P HA 0.088 nan 4.420 nan 0.000 0.271 173 P C -0.938 176.161 177.300 -0.335 0.000 1.216 173 P CA -0.524 62.176 63.100 -0.666 0.000 0.776 173 P CB 0.283 31.268 31.700 -1.192 0.000 0.881 174 Y N 3.953 124.054 120.300 -0.330 0.000 2.383 174 Y HA 0.377 4.927 4.550 0.000 0.000 0.344 174 Y C -0.655 175.227 175.900 -0.029 0.000 0.986 174 Y CA -0.487 57.547 58.100 -0.111 0.000 1.175 174 Y CB 0.484 38.945 38.460 0.002 0.000 1.152 174 Y HN 0.053 nan 8.280 nan 0.000 0.511 175 V N 9.283 128.925 119.914 -0.454 0.000 2.320 175 V HA 0.308 4.428 4.120 0.000 0.000 0.268 175 V C -2.113 173.745 176.094 -0.393 0.000 1.021 175 V CA -1.515 60.631 62.300 -0.257 0.000 0.813 175 V CB 0.454 32.216 31.823 -0.102 0.000 1.054 175 V HN 0.727 nan 8.190 nan 0.000 0.444 176 P HA 0.307 nan 4.420 nan 0.000 0.274 176 P C -0.430 176.700 177.300 -0.283 0.000 1.237 176 P CA -0.225 62.590 63.100 -0.474 0.000 0.793 176 P CB 1.610 33.028 31.700 -0.471 0.000 0.977 177 E N 0.705 120.671 120.200 -0.390 0.000 2.242 177 E HA 0.410 4.760 4.350 0.000 0.000 0.275 177 E C -1.261 174.842 176.600 -0.827 0.000 1.002 177 E CA -0.549 55.634 56.400 -0.362 0.000 0.841 177 E CB 0.507 30.072 29.700 -0.225 0.000 1.109 177 E HN 0.259 nan 8.360 nan 0.000 0.394 178 F N 1.749 121.101 119.950 -0.996 0.000 2.540 178 F HA 0.176 4.703 4.527 0.000 0.000 0.317 178 F C 0.374 175.669 175.800 -0.842 0.000 1.104 178 F CA -0.826 56.589 58.000 -0.975 0.000 0.913 178 F CB 1.655 39.956 39.000 -1.165 0.000 1.170 178 F HN 0.408 nan 8.300 nan 0.000 0.450 179 E N 1.752 121.783 120.200 -0.282 0.000 2.694 179 E HA 0.211 4.561 4.350 0.000 0.000 0.250 179 E C 1.010 177.533 176.600 -0.128 0.000 0.963 179 E CA 1.390 57.682 56.400 -0.179 0.000 0.949 179 E CB 0.212 29.837 29.700 -0.124 0.000 0.911 179 E HN 0.970 nan 8.360 nan 0.000 0.500 180 G N 4.670 113.448 108.800 -0.037 0.000 2.195 180 G HA2 -0.270 3.690 3.960 0.000 0.000 0.224 180 G HA3 -0.270 3.690 3.960 0.000 0.000 0.224 180 G C 0.538 175.591 174.900 0.255 0.000 0.990 180 G CA 0.094 45.241 45.100 0.078 0.000 0.639 180 G HN 0.562 nan 8.290 nan 0.000 0.514 181 F N 2.451 122.432 119.950 0.051 0.000 2.192 181 F HA -0.055 4.472 4.527 0.000 0.000 0.301 181 F C 2.665 178.525 175.800 0.100 0.000 1.079 181 F CA 1.637 59.676 58.000 0.065 0.000 1.303 181 F CB -0.231 38.793 39.000 0.040 0.000 1.024 181 F HN 0.565 nan 8.300 nan 0.000 0.494 182 E N 0.524 120.880 120.200 0.260 0.000 2.418 182 E HA -0.164 4.186 4.350 0.000 0.000 0.197 182 E C 1.335 178.018 176.600 0.138 0.000 1.026 182 E CA 0.879 57.376 56.400 0.161 0.000 0.862 182 E CB -0.394 29.368 29.700 0.104 0.000 0.799 182 E HN 0.385 nan 8.360 nan 0.000 0.518 183 K N -0.379 120.124 120.400 0.172 0.000 2.350 183 K HA 0.155 4.475 4.320 0.000 0.000 0.196 183 K C 0.481 177.180 176.600 0.164 0.000 1.084 183 K CA -0.457 55.910 56.287 0.134 0.000 0.967 183 K CB 0.174 32.740 32.500 0.110 0.000 0.950 183 K HN -0.041 nan 8.250 nan 0.000 0.512 184 F N 1.395 121.390 119.950 0.076 0.000 2.628 184 F HA 0.006 4.533 4.527 0.000 0.000 0.362 184 F C 1.305 177.120 175.800 0.025 0.000 1.148 184 F CA 0.583 58.615 58.000 0.055 0.000 1.352 184 F CB 0.890 39.921 39.000 0.052 0.000 1.081 184 F HN 0.084 nan 8.300 nan 0.000 0.605 185 G N 3.095 111.408 108.800 -0.812 0.000 3.062 185 G HA2 0.336 4.296 3.960 0.000 0.000 0.228 185 G HA3 0.336 4.296 3.960 0.000 0.000 0.228 185 G C 0.415 175.019 174.900 -0.492 0.000 1.094 185 G CA 0.335 45.143 45.100 -0.487 0.000 0.782 185 G HN 1.020 nan 8.290 nan 0.000 0.541 186 G N -0.403 107.856 108.800 -0.902 0.000 2.531 186 G HA2 0.494 4.455 3.960 0.000 0.000 0.313 186 G HA3 0.494 4.455 3.960 0.000 0.000 0.313 186 G C -0.418 174.620 174.900 0.231 0.000 1.238 186 G CA -0.926 44.063 45.100 -0.185 0.000 0.994 186 G HN 0.226 nan 8.290 nan 0.000 0.493 187 R N -0.564 120.075 120.500 0.233 0.000 2.537 187 R HA 0.250 4.590 4.340 0.000 0.000 0.280 187 R C -0.413 175.977 176.300 0.150 0.000 1.058 187 R CA 0.104 56.319 56.100 0.192 0.000 1.057 187 R CB 0.132 30.558 30.300 0.209 0.000 0.973 187 R HN 0.348 nan 8.270 nan 0.000 0.438 188 I N 6.713 127.302 120.570 0.031 0.000 2.433 188 I HA 0.379 4.549 4.170 0.000 0.000 0.292 188 I C -0.411 175.670 176.117 -0.060 0.000 1.001 188 I CA -0.870 60.341 61.300 -0.149 0.000 1.119 188 I CB 1.559 39.319 38.000 -0.400 0.000 1.289 188 I HN 0.527 nan 8.210 nan 0.000 0.438 189 L N 2.556 123.746 121.223 -0.055 0.000 2.568 189 L HA 0.623 4.964 4.340 0.000 0.000 0.257 189 L C -1.019 175.882 176.870 0.052 0.000 1.024 189 L CA -0.908 53.960 54.840 0.046 0.000 0.854 189 L CB 2.189 44.325 42.059 0.127 0.000 1.460 189 L HN 0.504 nan 8.230 nan 0.000 0.409 190 H N 0.740 119.831 119.070 0.036 0.000 2.483 190 H HA 0.457 5.013 4.556 0.000 0.000 0.338 190 H C 0.797 176.183 175.328 0.097 0.000 1.152 190 H CA 0.344 56.411 56.048 0.033 0.000 1.264 190 H CB 2.441 32.221 29.762 0.030 0.000 1.510 190 H HN 0.957 nan 8.280 nan 0.000 0.530 191 A N 3.099 125.727 122.820 -0.321 0.000 2.009 191 A HA -0.311 4.009 4.320 0.000 0.000 0.222 191 A C 2.060 179.865 177.584 0.368 0.000 1.175 191 A CA 2.281 54.306 52.037 -0.020 0.000 0.651 191 A CB -1.114 17.810 19.000 -0.128 0.000 0.815 191 A HN 0.947 nan 8.150 nan 0.000 0.459 192 H N 0.173 119.560 119.070 0.529 0.000 2.422 192 H HA -0.098 4.458 4.556 0.000 0.000 0.298 192 H C 0.771 176.285 175.328 0.310 0.000 1.098 192 H CA 1.874 58.213 56.048 0.485 0.000 1.315 192 H CB 0.009 30.058 29.762 0.478 0.000 1.382 192 H HN 0.483 nan 8.280 nan 0.000 0.523 193 D N -0.440 120.119 120.400 0.265 0.000 2.339 193 D HA -0.049 4.591 4.640 0.000 0.000 0.217 193 D C -0.214 176.204 176.300 0.197 0.000 1.050 193 D CA -0.103 53.981 54.000 0.140 0.000 0.856 193 D CB -0.306 40.602 40.800 0.179 0.000 0.922 193 D HN 0.263 nan 8.370 nan 0.000 0.518 194 F N 2.500 122.522 119.950 0.119 0.000 2.506 194 F HA 0.110 4.637 4.527 0.000 0.000 0.371 194 F C 1.120 177.025 175.800 0.176 0.000 1.078 194 F CA -0.021 58.059 58.000 0.133 0.000 1.195 194 F CB 0.639 39.664 39.000 0.041 0.000 1.099 194 F HN -0.333 nan 8.300 nan 0.000 0.548 195 R N 2.408 122.616 120.500 -0.486 0.000 2.171 195 R HA 0.145 4.485 4.340 0.000 0.000 0.171 195 R C -0.550 175.449 176.300 -0.503 0.000 1.662 195 R CA 0.060 55.978 56.100 -0.303 0.000 1.323 195 R CB -0.584 29.675 30.300 -0.068 0.000 1.180 195 R HN 0.517 nan 8.270 nan 0.000 0.474 196 D N 0.971 121.110 120.400 -0.435 0.000 2.329 196 D HA 0.318 4.958 4.640 0.000 0.000 0.232 196 D C 0.540 176.670 176.300 -0.284 0.000 1.088 196 D CA -0.078 53.700 54.000 -0.370 0.000 0.835 196 D CB 1.980 42.660 40.800 -0.199 0.000 1.078 196 D HN 0.236 nan 8.370 nan 0.000 0.495 197 A N 4.491 127.256 122.820 -0.091 0.000 2.024 197 A HA -0.150 4.170 4.320 0.000 0.000 0.220 197 A C 2.276 179.989 177.584 0.215 0.000 1.164 197 A CA 0.896 53.089 52.037 0.261 0.000 0.643 197 A CB -0.403 18.822 19.000 0.375 0.000 0.806 197 A HN 0.755 nan 8.150 nan 0.000 0.451 198 L N -0.222 121.065 121.223 0.107 0.000 2.189 198 L HA -0.261 4.079 4.340 0.000 0.000 0.214 198 L C 2.575 179.416 176.870 -0.048 0.000 1.097 198 L CA 1.814 56.697 54.840 0.071 0.000 0.764 198 L CB -0.599 41.503 42.059 0.072 0.000 0.900 198 L HN 0.759 nan 8.230 nan 0.000 0.436 199 E N 0.375 120.435 120.200 -0.233 0.000 2.333 199 E HA -0.219 4.131 4.350 0.000 0.000 0.198 199 E C 1.082 177.326 176.600 -0.594 0.000 1.007 199 E CA 1.147 57.263 56.400 -0.474 0.000 0.845 199 E CB -0.068 29.228 29.700 -0.674 0.000 0.766 199 E HN 0.497 nan 8.360 nan 0.000 0.507 200 F N 1.217 121.218 119.950 0.085 0.000 2.684 200 F HA 0.323 4.850 4.527 0.000 0.000 0.298 200 F C 0.534 176.374 175.800 0.067 0.000 1.120 200 F CA -0.587 57.461 58.000 0.079 0.000 1.332 200 F CB 0.229 39.290 39.000 0.101 0.000 0.986 200 F HN -0.187 nan 8.300 nan 0.000 0.524 201 K N 1.647 122.135 120.400 0.146 0.000 2.412 201 K HA -0.016 4.304 4.320 0.000 0.000 0.281 201 K C 0.085 176.738 176.600 0.088 0.000 1.027 201 K CA 0.461 56.814 56.287 0.111 0.000 0.989 201 K CB 0.177 32.720 32.500 0.072 0.000 0.935 201 K HN 0.234 nan 8.250 nan 0.000 0.475 202 D N 1.927 122.374 120.400 0.079 0.000 2.870 202 D HA -0.165 4.475 4.640 0.000 0.000 0.228 202 D C -0.864 175.480 176.300 0.073 0.000 1.147 202 D CA 1.177 55.214 54.000 0.061 0.000 0.757 202 D CB -0.644 40.181 40.800 0.041 0.000 1.091 202 D HN 0.566 nan 8.370 nan 0.000 0.429 203 K N -0.529 119.931 120.400 0.101 0.000 2.395 203 K HA 0.527 4.847 4.320 0.000 0.000 0.247 203 K C -0.260 176.385 176.600 0.074 0.000 0.973 203 K CA -0.596 55.757 56.287 0.109 0.000 0.828 203 K CB 1.735 34.349 32.500 0.189 0.000 1.272 203 K HN -0.192 nan 8.250 nan 0.000 0.439 204 T N 1.177 115.763 114.554 0.054 0.000 2.767 204 T HA 0.328 4.678 4.350 0.000 0.000 0.288 204 T C -0.584 174.098 174.700 -0.030 0.000 0.963 204 T CA -0.614 61.490 62.100 0.006 0.000 1.019 204 T CB 0.889 69.766 68.868 0.016 0.000 0.923 204 T HN 0.123 nan 8.240 nan 0.000 0.468 205 V N 4.686 124.523 119.914 -0.128 0.000 2.407 205 V HA 0.352 4.472 4.120 0.000 0.000 0.291 205 V C -0.355 175.574 176.094 -0.275 0.000 1.018 205 V CA -0.941 61.214 62.300 -0.241 0.000 0.842 205 V CB 1.525 33.123 31.823 -0.376 0.000 0.996 205 V HN 0.706 nan 8.190 nan 0.000 0.426 206 L N 7.047 128.132 121.223 -0.229 0.000 2.331 206 L HA 0.547 4.887 4.340 0.000 0.000 0.278 206 L C -0.622 176.077 176.870 -0.285 0.000 1.106 206 L CA 0.382 55.095 54.840 -0.212 0.000 0.824 206 L CB 0.771 42.737 42.059 -0.155 0.000 1.142 206 L HN 0.554 nan 8.230 nan 0.000 0.443 207 L N 6.391 127.448 121.223 -0.278 0.000 2.345 207 L HA 0.449 4.789 4.340 0.000 0.000 0.274 207 L C -0.688 176.075 176.870 -0.178 0.000 0.999 207 L CA -0.814 53.857 54.840 -0.281 0.000 0.849 207 L CB 1.655 43.503 42.059 -0.351 0.000 1.220 207 L HN 0.287 nan 8.230 nan 0.000 0.422 208 V N 2.771 122.590 119.914 -0.160 0.000 2.488 208 V HA 0.819 4.939 4.120 0.000 0.000 0.277 208 V C 0.807 176.884 176.094 -0.029 0.000 1.046 208 V CA 0.078 62.321 62.300 -0.095 0.000 0.986 208 V CB 0.489 32.245 31.823 -0.112 0.000 0.989 208 V HN 0.993 nan 8.190 nan 0.000 0.475 209 G N 3.950 112.770 108.800 0.034 0.000 2.459 209 G HA2 0.162 4.122 3.960 0.000 0.000 0.685 209 G HA3 0.162 4.122 3.960 0.000 0.000 0.685 209 G C -0.234 174.725 174.900 0.098 0.000 1.303 209 G CA -0.230 44.917 45.100 0.079 0.000 0.907 209 G HN 1.513 nan 8.290 nan 0.000 0.632 210 S N -1.193 114.576 115.700 0.116 0.000 2.902 210 S HA 0.724 5.194 4.470 0.000 0.000 0.250 210 S C 0.357 175.002 174.600 0.075 0.000 1.046 210 S CA 0.905 59.176 58.200 0.117 0.000 1.069 210 S CB 0.673 63.955 63.200 0.136 0.000 0.967 210 S HN 1.670 nan 8.310 nan 0.000 0.530 211 S N -0.596 115.142 115.700 0.065 0.000 2.921 211 S HA 0.617 5.087 4.470 0.000 0.000 0.315 211 S C 0.495 175.117 174.600 0.036 0.000 1.087 211 S CA -0.540 57.652 58.200 -0.012 0.000 0.877 211 S CB 0.053 63.264 63.200 0.019 0.000 1.340 211 S HN 0.265 nan 8.310 nan 0.000 0.622 212 Y N 1.304 121.663 120.300 0.099 0.000 2.151 212 Y HA -0.128 4.422 4.550 0.000 0.000 0.284 212 Y C 3.002 178.981 175.900 0.131 0.000 1.166 212 Y CA 1.916 60.083 58.100 0.112 0.000 1.163 212 Y CB -0.845 37.656 38.460 0.069 0.000 0.974 212 Y HN 0.388 nan 8.280 nan 0.000 0.511 213 S N -0.348 115.510 115.700 0.264 0.000 2.368 213 S HA -0.223 4.247 4.470 0.000 0.000 0.225 213 S C 2.341 176.994 174.600 0.088 0.000 1.030 213 S CA 0.936 59.247 58.200 0.185 0.000 0.999 213 S CB -0.697 62.585 63.200 0.136 0.000 0.844 213 S HN 0.531 nan 8.310 nan 0.000 0.459 214 A N 1.766 124.628 122.820 0.069 0.000 1.841 214 A HA -0.198 4.122 4.320 0.000 0.000 0.216 214 A C 1.920 179.570 177.584 0.111 0.000 1.199 214 A CA 1.754 53.804 52.037 0.022 0.000 0.621 214 A CB -0.902 18.127 19.000 0.048 0.000 0.835 214 A HN 0.566 nan 8.150 nan 0.000 0.445 215 E N -0.730 119.609 120.200 0.232 0.000 2.055 215 E HA -0.318 4.032 4.350 0.000 0.000 0.209 215 E C 1.816 178.645 176.600 0.381 0.000 1.036 215 E CA 1.861 58.487 56.400 0.378 0.000 0.849 215 E CB -0.331 29.572 29.700 0.338 0.000 0.767 215 E HN 0.719 nan 8.360 nan 0.000 0.461 216 D N -0.236 120.353 120.400 0.316 0.000 2.194 216 D HA -0.031 4.609 4.640 0.000 0.000 0.204 216 D C 1.871 178.304 176.300 0.221 0.000 0.964 216 D CA 0.563 54.771 54.000 0.346 0.000 0.846 216 D CB 0.116 41.178 40.800 0.437 0.000 0.962 216 D HN 0.092 nan 8.370 nan 0.000 0.490 217 I N -0.141 120.417 120.570 -0.020 0.000 2.439 217 I HA -0.030 4.140 4.170 0.000 0.000 0.251 217 I C 2.400 178.320 176.117 -0.328 0.000 1.139 217 I CA 0.846 61.888 61.300 -0.430 0.000 1.438 217 I CB -0.397 37.109 38.000 -0.822 0.000 1.085 217 I HN 0.081 nan 8.210 nan 0.000 0.427 218 G N 0.520 109.176 108.800 -0.240 0.000 2.511 218 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 218 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 218 G C 1.728 176.647 174.900 0.032 0.000 1.218 218 G CA 1.070 45.882 45.100 -0.480 0.000 0.788 218 G HN 0.357 nan 8.290 nan 0.000 0.560 219 S N 0.347 116.357 115.700 0.516 0.000 2.372 219 S HA -0.249 4.221 4.470 0.000 0.000 0.227 219 S C 2.354 177.357 174.600 0.672 0.000 1.044 219 S CA 1.916 60.553 58.200 0.728 0.000 1.050 219 S CB -0.350 63.223 63.200 0.621 0.000 0.901 219 S HN 0.412 nan 8.310 nan 0.000 0.447 220 Q N 0.172 120.270 119.800 0.498 0.000 2.079 220 Q HA -0.034 4.306 4.340 0.000 0.000 0.200 220 Q C 2.400 178.674 176.000 0.457 0.000 0.974 220 Q CA 1.400 57.516 55.803 0.523 0.000 0.840 220 Q CB -0.669 28.349 28.738 0.467 0.000 0.898 220 Q HN 0.592 nan 8.270 nan 0.000 0.430 221 C N -0.544 118.926 119.300 0.284 0.000 2.432 221 C HA -0.155 4.305 4.460 0.000 0.000 0.277 221 C C 2.368 177.510 174.990 0.253 0.000 1.249 221 C CA 0.843 60.008 59.018 0.245 0.000 1.725 221 C CB -1.177 26.575 27.740 0.020 0.000 2.028 221 C HN 0.646 nan 8.230 nan 0.000 0.477 222 Y N 2.370 122.753 120.300 0.139 0.000 2.049 222 Y HA -0.275 4.275 4.550 0.000 0.000 0.277 222 Y C 2.558 178.541 175.900 0.138 0.000 1.143 222 Y CA 2.385 60.585 58.100 0.166 0.000 1.115 222 Y CB -0.833 37.812 38.460 0.308 0.000 0.975 222 Y HN 0.248 nan 8.280 nan 0.000 0.487 223 K N -1.058 119.345 120.400 0.004 0.000 2.189 223 K HA -0.269 4.051 4.320 0.000 0.000 0.207 223 K C 0.914 177.220 176.600 -0.490 0.000 1.046 223 K CA 2.141 58.209 56.287 -0.366 0.000 0.928 223 K CB -0.526 31.774 32.500 -0.333 0.000 0.720 223 K HN 0.532 nan 8.250 nan 0.000 0.458 224 Y N -0.617 119.582 120.300 -0.168 0.000 2.607 224 Y HA 0.276 4.826 4.550 0.000 0.000 0.266 224 Y C 0.718 176.567 175.900 -0.084 0.000 1.178 224 Y CA 0.127 58.136 58.100 -0.151 0.000 1.226 224 Y CB 1.258 39.648 38.460 -0.117 0.000 1.144 224 Y HN 0.259 nan 8.280 nan 0.000 0.528 225 G N 0.315 109.102 108.800 -0.021 0.000 2.288 225 G HA2 -0.014 3.946 3.960 0.000 0.000 0.205 225 G HA3 -0.014 3.946 3.960 0.000 0.000 0.205 225 G C -0.001 174.932 174.900 0.055 0.000 1.071 225 G CA -0.263 44.826 45.100 -0.018 0.000 0.788 225 G HN 0.574 nan 8.290 nan 0.000 0.491 226 A N -0.082 122.793 122.820 0.091 0.000 2.340 226 A HA 0.738 5.058 4.320 0.000 0.000 0.268 226 A C 1.391 179.026 177.584 0.085 0.000 1.100 226 A CA 0.832 52.933 52.037 0.107 0.000 0.803 226 A CB 0.673 19.735 19.000 0.104 0.000 1.043 226 A HN 0.648 nan 8.150 nan 0.000 0.488 227 K N 0.567 121.010 120.400 0.071 0.000 2.057 227 K HA -0.093 4.227 4.320 0.000 0.000 0.207 227 K C 0.508 177.147 176.600 0.065 0.000 1.049 227 K CA 1.808 58.132 56.287 0.062 0.000 0.931 227 K CB -0.054 32.476 32.500 0.050 0.000 0.714 227 K HN 0.653 nan 8.250 nan 0.000 0.440 228 K N -0.315 120.105 120.400 0.034 0.000 2.578 228 K HA 0.334 4.654 4.320 0.000 0.000 0.269 228 K C -1.951 174.589 176.600 -0.100 0.000 0.941 228 K CA -0.659 55.631 56.287 0.004 0.000 0.847 228 K CB 1.297 33.800 32.500 0.006 0.000 1.397 228 K HN 0.005 nan 8.250 nan 0.000 0.422 229 L N 4.706 125.819 121.223 -0.183 0.000 2.410 229 L HA 0.603 4.943 4.340 0.000 0.000 0.270 229 L C -0.911 175.679 176.870 -0.467 0.000 0.983 229 L CA -0.895 53.657 54.840 -0.480 0.000 0.822 229 L CB 1.946 43.429 42.059 -0.961 0.000 1.285 229 L HN 0.505 nan 8.230 nan 0.000 0.409 230 I N 1.542 121.855 120.570 -0.428 0.000 2.439 230 I HA 0.348 4.519 4.170 0.000 0.000 0.285 230 I C -0.304 175.647 176.117 -0.277 0.000 1.021 230 I CA -0.226 60.908 61.300 -0.277 0.000 1.091 230 I CB 2.009 39.911 38.000 -0.164 0.000 1.242 230 I HN 0.500 nan 8.210 nan 0.000 0.439 231 S N 4.613 120.205 115.700 -0.180 0.000 2.585 231 S HA 0.648 5.118 4.470 0.000 0.000 0.277 231 S C -0.280 174.323 174.600 0.005 0.000 1.241 231 S CA -0.715 57.443 58.200 -0.071 0.000 1.041 231 S CB 1.508 64.739 63.200 0.051 0.000 0.987 231 S HN 0.808 nan 8.310 nan 0.000 0.512 232 C N 1.370 120.697 119.300 0.045 0.000 2.797 232 C HA 0.911 5.371 4.460 0.000 0.000 0.306 232 C C -1.212 173.843 174.990 0.108 0.000 1.207 232 C CA -1.315 57.740 59.018 0.062 0.000 1.507 232 C CB -0.345 27.458 27.740 0.106 0.000 2.028 232 C HN 0.923 nan 8.230 nan 0.000 0.475 233 Y N 0.402 120.735 120.300 0.055 0.000 2.446 233 Y HA 0.708 5.258 4.550 0.000 0.000 0.345 233 Y C 1.099 177.046 175.900 0.079 0.000 0.984 233 Y CA -1.255 56.881 58.100 0.061 0.000 1.058 233 Y CB 0.763 39.253 38.460 0.050 0.000 1.220 233 Y HN 0.847 nan 8.280 nan 0.000 0.455 234 R N 0.663 121.279 120.500 0.194 0.000 2.064 234 R HA -0.084 4.256 4.340 0.000 0.000 0.228 234 R C 1.330 177.743 176.300 0.189 0.000 1.144 234 R CA 2.650 58.837 56.100 0.146 0.000 0.932 234 R CB -0.429 29.966 30.300 0.158 0.000 0.833 234 R HN 1.046 nan 8.270 nan 0.000 0.429 235 T N -2.268 112.436 114.554 0.250 0.000 3.082 235 T HA 0.399 4.749 4.350 0.000 0.000 0.235 235 T C 0.648 175.519 174.700 0.286 0.000 0.991 235 T CA 0.208 62.438 62.100 0.217 0.000 1.220 235 T CB 0.088 69.031 68.868 0.125 0.000 0.909 235 T HN 0.258 nan 8.240 nan 0.000 0.424 236 A N 2.286 125.214 122.820 0.180 0.000 2.413 236 A HA 0.807 5.127 4.320 0.000 0.000 0.307 236 A C -3.023 174.256 177.584 -0.508 0.000 1.087 236 A CA -2.179 49.798 52.037 -0.100 0.000 0.750 236 A CB 1.156 20.102 19.000 -0.090 0.000 1.296 236 A HN 0.274 nan 8.150 nan 0.000 0.423 237 P HA 0.290 nan 4.420 nan 0.000 0.277 237 P C 0.859 177.933 177.300 -0.377 0.000 1.240 237 P CA -0.398 62.108 63.100 -0.990 0.000 0.798 237 P CB 0.620 31.790 31.700 -0.883 0.000 0.979 238 M N 1.236 120.746 119.600 -0.150 0.000 2.082 238 M HA -0.150 4.330 4.480 0.000 0.000 0.258 238 M C 1.510 177.598 176.300 -0.354 0.000 1.069 238 M CA 2.866 58.127 55.300 -0.065 0.000 1.102 238 M CB -0.938 31.842 32.600 0.301 0.000 1.336 238 M HN 0.801 nan 8.290 nan 0.000 0.404 239 G N -2.268 106.345 108.800 -0.311 0.000 2.218 239 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 239 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 239 G C -0.181 174.356 174.900 -0.605 0.000 0.994 239 G CA -0.314 44.500 45.100 -0.477 0.000 0.637 239 G HN 0.365 nan 8.290 nan 0.000 0.505 240 Y N 1.577 121.567 120.300 -0.516 0.000 2.299 240 Y HA 0.536 5.086 4.550 0.000 0.000 0.335 240 Y C 1.127 176.388 175.900 -1.066 0.000 1.287 240 Y CA -0.525 57.040 58.100 -0.893 0.000 1.424 240 Y CB 0.562 38.234 38.460 -1.312 0.000 1.326 240 Y HN -0.091 nan 8.280 nan 0.000 0.567 241 K N 2.318 122.331 120.400 -0.645 0.000 2.250 241 K HA 0.090 4.410 4.320 0.000 0.000 0.285 241 K C -1.356 174.862 176.600 -0.637 0.000 1.097 241 K CA -0.075 55.906 56.287 -0.509 0.000 0.913 241 K CB -0.201 32.134 32.500 -0.276 0.000 1.179 241 K HN 0.592 nan 8.250 nan 0.000 0.462 242 W N 3.985 125.076 121.300 -0.349 0.000 2.251 242 W HA 0.172 4.832 4.660 0.000 0.000 0.329 242 W C -1.249 175.088 176.519 -0.304 0.000 1.234 242 W CA -1.655 55.359 57.345 -0.551 0.000 1.228 242 W CB -0.255 28.605 29.460 -1.000 0.000 1.135 242 W HN 0.429 nan 8.180 nan 0.000 0.576 243 P HA -0.209 nan 4.420 nan 0.000 0.271 243 P C 0.930 178.281 177.300 0.086 0.000 1.228 243 P CA 0.280 63.358 63.100 -0.036 0.000 0.797 243 P CB 0.640 32.184 31.700 -0.260 0.000 0.914 244 E N 2.002 122.262 120.200 0.101 0.000 2.114 244 E HA -0.265 4.085 4.350 0.000 0.000 0.199 244 E C 0.530 177.216 176.600 0.142 0.000 1.008 244 E CA 1.774 58.241 56.400 0.111 0.000 0.810 244 E CB -0.505 29.256 29.700 0.102 0.000 0.739 244 E HN 0.542 nan 8.360 nan 0.000 0.456 245 N N -0.205 118.609 118.700 0.190 0.000 2.558 245 N HA -0.002 4.738 4.740 0.000 0.000 0.281 245 N C -1.077 174.574 175.510 0.235 0.000 1.219 245 N CA -0.303 52.859 53.050 0.186 0.000 0.942 245 N CB -0.527 38.068 38.487 0.181 0.000 1.241 245 N HN 0.149 nan 8.380 nan 0.000 0.511 246 W N 2.022 123.326 121.300 0.006 0.000 3.216 246 W HA 0.371 5.031 4.660 0.000 0.000 0.335 246 W C -1.844 174.649 176.519 -0.042 0.000 1.077 246 W CA -0.956 56.356 57.345 -0.054 0.000 1.252 246 W CB 1.073 30.486 29.460 -0.078 0.000 1.312 246 W HN -0.021 nan 8.180 nan 0.000 0.446 247 D N 3.517 124.108 120.400 0.318 0.000 2.228 247 D HA 0.290 4.930 4.640 0.000 0.000 0.247 247 D C -0.692 175.709 176.300 0.168 0.000 0.995 247 D CA -0.507 53.602 54.000 0.183 0.000 0.903 247 D CB 2.243 43.056 40.800 0.022 0.000 1.205 247 D HN 0.263 nan 8.370 nan 0.000 0.459 248 E N 1.020 121.301 120.200 0.135 0.000 2.156 248 E HA 0.346 4.696 4.350 0.000 0.000 0.279 248 E C -0.256 176.397 176.600 0.089 0.000 0.965 248 E CA -0.548 55.935 56.400 0.138 0.000 0.789 248 E CB 1.780 31.604 29.700 0.206 0.000 1.098 248 E HN 0.161 nan 8.360 nan 0.000 0.397 249 R N 3.345 123.842 120.500 -0.005 0.000 2.803 249 R HA 0.464 4.804 4.340 0.000 0.000 0.276 249 R C -2.539 173.634 176.300 -0.211 0.000 0.978 249 R CA -2.209 53.790 56.100 -0.169 0.000 0.939 249 R CB 1.383 31.287 30.300 -0.659 0.000 1.179 249 R HN 0.297 nan 8.270 nan 0.000 0.472 250 P HA -0.029 nan 4.420 nan 0.000 0.274 250 P C -0.501 176.600 177.300 -0.331 0.000 1.260 250 P CA -0.516 62.102 63.100 -0.803 0.000 0.793 250 P CB 0.394 31.845 31.700 -0.415 0.000 1.048 251 N N 0.083 118.592 118.700 -0.318 0.000 2.353 251 N HA -0.029 4.711 4.740 0.000 0.000 0.248 251 N C -0.362 175.161 175.510 0.021 0.000 1.240 251 N CA 0.026 53.021 53.050 -0.092 0.000 0.862 251 N CB -0.321 38.149 38.487 -0.029 0.000 1.086 251 N HN 0.254 nan 8.380 nan 0.000 0.453 252 L N 3.591 124.757 121.223 -0.096 0.000 2.514 252 L HA -0.008 4.332 4.340 0.000 0.000 0.280 252 L C 1.126 177.858 176.870 -0.230 0.000 1.223 252 L CA 0.512 55.102 54.840 -0.417 0.000 0.864 252 L CB 0.574 42.172 42.059 -0.769 0.000 1.118 252 L HN 0.511 nan 8.230 nan 0.000 0.494 253 V N 1.734 121.521 119.914 -0.212 0.000 3.250 253 V HA 0.460 4.580 4.120 0.000 0.000 0.240 253 V C 0.430 176.499 176.094 -0.042 0.000 1.275 253 V CA 0.439 62.720 62.300 -0.032 0.000 1.206 253 V CB -0.321 31.494 31.823 -0.013 0.000 0.976 253 V HN 0.993 nan 8.190 nan 0.000 0.467 254 R N -0.879 119.553 120.500 -0.114 0.000 2.762 254 R HA 0.824 5.164 4.340 0.000 0.000 0.271 254 R C -2.336 173.926 176.300 -0.064 0.000 1.038 254 R CA -0.480 55.554 56.100 -0.110 0.000 0.906 254 R CB 2.149 32.358 30.300 -0.150 0.000 1.259 254 R HN -0.006 nan 8.270 nan 0.000 0.457 255 V N 0.140 120.041 119.914 -0.021 0.000 3.049 255 V HA 0.410 4.530 4.120 0.000 0.000 0.309 255 V C -1.125 175.062 176.094 0.155 0.000 1.148 255 V CA -0.622 61.748 62.300 0.116 0.000 0.990 255 V CB 2.229 34.125 31.823 0.122 0.000 1.039 255 V HN 0.849 nan 8.190 nan 0.000 0.430 256 D N 0.774 121.351 120.400 0.296 0.000 2.650 256 D HA 0.313 4.953 4.640 0.000 0.000 0.255 256 D C 0.830 177.294 176.300 0.273 0.000 1.135 256 D CA -0.227 53.921 54.000 0.247 0.000 1.099 256 D CB 2.709 43.729 40.800 0.367 0.000 1.273 256 D HN 0.506 nan 8.370 nan 0.000 0.628 257 T N -0.160 114.486 114.554 0.155 0.000 2.881 257 T HA -0.150 4.200 4.350 0.000 0.000 0.270 257 T C 0.917 175.604 174.700 -0.021 0.000 1.068 257 T CA 1.482 63.619 62.100 0.061 0.000 1.131 257 T CB -0.024 68.856 68.868 0.020 0.000 0.871 257 T HN 0.529 nan 8.240 nan 0.000 0.479 258 E N -1.215 119.050 120.200 0.108 0.000 2.671 258 E HA 0.152 4.502 4.350 0.000 0.000 0.204 258 E C -0.472 176.268 176.600 0.234 0.000 0.940 258 E CA -0.410 56.034 56.400 0.074 0.000 1.328 258 E CB 0.429 30.123 29.700 -0.011 0.000 1.214 258 E HN 0.199 nan 8.360 nan 0.000 0.624 259 N N 1.213 120.086 118.700 0.289 0.000 2.312 259 N HA 0.611 5.351 4.740 0.000 0.000 0.296 259 N C -1.195 174.415 175.510 0.167 0.000 1.193 259 N CA -0.451 52.702 53.050 0.171 0.000 0.773 259 N CB 2.154 40.667 38.487 0.043 0.000 1.435 259 N HN 0.155 nan 8.380 nan 0.000 0.484 260 A N 0.860 123.633 122.820 -0.078 0.000 2.340 260 A HA 0.744 5.064 4.320 0.000 0.000 0.331 260 A C -1.668 175.592 177.584 -0.541 0.000 1.140 260 A CA -0.432 51.461 52.037 -0.239 0.000 0.801 260 A CB 0.632 19.401 19.000 -0.384 0.000 1.234 260 A HN 0.600 nan 8.150 nan 0.000 0.469 261 Y N 0.283 120.226 120.300 -0.596 0.000 2.373 261 Y HA 0.612 5.162 4.550 0.000 0.000 0.336 261 Y C -0.657 174.899 175.900 -0.573 0.000 0.979 261 Y CA -0.627 57.247 58.100 -0.376 0.000 1.080 261 Y CB 1.624 39.986 38.460 -0.163 0.000 1.190 261 Y HN 0.606 nan 8.280 nan 0.000 0.446 262 F N -0.275 119.693 119.950 0.030 0.000 2.557 262 F HA 0.641 5.168 4.527 0.000 0.000 0.336 262 F C 1.212 177.003 175.800 -0.014 0.000 1.058 262 F CA -1.137 56.845 58.000 -0.031 0.000 0.988 262 F CB 1.302 40.253 39.000 -0.081 0.000 1.275 262 F HN 0.537 nan 8.300 nan 0.000 0.488 263 A N -0.121 122.791 122.820 0.152 0.000 2.121 263 A HA -0.115 4.205 4.320 0.000 0.000 0.218 263 A C 1.700 179.326 177.584 0.069 0.000 1.154 263 A CA 1.386 53.466 52.037 0.072 0.000 0.679 263 A CB -0.784 18.229 19.000 0.022 0.000 0.795 263 A HN 0.821 nan 8.150 nan 0.000 0.458 264 D N -0.514 119.938 120.400 0.087 0.000 2.157 264 D HA -0.110 4.530 4.640 0.000 0.000 0.191 264 D C 1.747 178.091 176.300 0.072 0.000 1.004 264 D CA 2.502 56.539 54.000 0.062 0.000 0.854 264 D CB -0.285 40.543 40.800 0.047 0.000 0.936 264 D HN 0.685 nan 8.370 nan 0.000 0.446 265 G N -1.239 107.627 108.800 0.110 0.000 2.195 265 G HA2 -0.252 3.708 3.960 0.000 0.000 0.224 265 G HA3 -0.252 3.708 3.960 0.000 0.000 0.224 265 G C 0.498 175.467 174.900 0.115 0.000 0.990 265 G CA 0.782 45.945 45.100 0.105 0.000 0.639 265 G HN 0.659 nan 8.290 nan 0.000 0.514 266 S N -0.557 115.216 115.700 0.122 0.000 2.641 266 S HA 0.788 5.258 4.470 0.000 0.000 0.261 266 S C 0.169 174.834 174.600 0.107 0.000 1.257 266 S CA 0.559 58.812 58.200 0.088 0.000 0.983 266 S CB 1.997 65.206 63.200 0.014 0.000 0.990 266 S HN 1.062 nan 8.310 nan 0.000 0.572 267 S N 0.056 115.763 115.700 0.012 0.000 2.533 267 S HA 0.580 5.050 4.470 0.000 0.000 0.271 267 S C -1.695 172.867 174.600 -0.063 0.000 1.143 267 S CA -0.699 57.405 58.200 -0.161 0.000 0.891 267 S CB 1.490 64.514 63.200 -0.295 0.000 1.105 267 S HN 0.730 nan 8.310 nan 0.000 0.468 268 E N 1.393 121.555 120.200 -0.063 0.000 2.352 268 E HA 0.227 4.577 4.350 0.000 0.000 0.280 268 E C -1.339 175.259 176.600 -0.003 0.000 0.930 268 E CA -0.753 55.646 56.400 -0.001 0.000 0.765 268 E CB 2.332 32.072 29.700 0.067 0.000 1.219 268 E HN 0.489 nan 8.360 nan 0.000 0.434 269 K N 1.269 121.678 120.400 0.015 0.000 2.350 269 K HA 0.352 4.672 4.320 0.000 0.000 0.279 269 K C -0.921 175.723 176.600 0.074 0.000 1.027 269 K CA -0.147 56.169 56.287 0.047 0.000 0.969 269 K CB 0.664 33.185 32.500 0.035 0.000 0.954 269 K HN 0.161 nan 8.250 nan 0.000 0.474 270 V N 4.068 124.063 119.914 0.135 0.000 2.760 270 V HA 0.124 4.244 4.120 0.000 0.000 0.309 270 V C -0.224 176.020 176.094 0.251 0.000 1.077 270 V CA -0.710 61.687 62.300 0.161 0.000 0.910 270 V CB 1.933 33.839 31.823 0.138 0.000 1.008 270 V HN 0.940 nan 8.190 nan 0.000 0.424 271 D N 2.408 122.919 120.400 0.184 0.000 2.301 271 D HA 0.356 4.996 4.640 0.000 0.000 0.206 271 D C 0.453 176.922 176.300 0.282 0.000 0.979 271 D CA 1.111 55.221 54.000 0.183 0.000 0.874 271 D CB 1.307 42.188 40.800 0.136 0.000 0.968 271 D HN 0.673 nan 8.370 nan 0.000 0.510 272 A N 0.369 123.335 122.820 0.244 0.000 2.577 272 A HA 0.577 4.897 4.320 0.000 0.000 0.297 272 A C -1.451 176.075 177.584 -0.096 0.000 1.060 272 A CA -0.609 51.522 52.037 0.157 0.000 0.697 272 A CB 0.989 20.078 19.000 0.148 0.000 1.281 272 A HN 0.001 nan 8.150 nan 0.000 0.402 273 I N 2.088 122.537 120.570 -0.202 0.000 2.433 273 I HA 0.492 4.662 4.170 0.000 0.000 0.292 273 I C -0.767 175.175 176.117 -0.292 0.000 1.001 273 I CA -0.439 60.662 61.300 -0.331 0.000 1.119 273 I CB 1.841 39.538 38.000 -0.504 0.000 1.289 273 I HN 0.495 nan 8.210 nan 0.000 0.438 274 I N 6.790 127.175 120.570 -0.309 0.000 2.382 274 I HA 0.313 4.483 4.170 0.000 0.000 0.286 274 I C -0.485 175.479 176.117 -0.256 0.000 1.002 274 I CA -0.555 60.574 61.300 -0.285 0.000 1.135 274 I CB 1.530 39.295 38.000 -0.391 0.000 1.288 274 I HN 0.346 nan 8.210 nan 0.000 0.448 275 L N 6.255 127.349 121.223 -0.215 0.000 2.342 275 L HA 0.197 4.537 4.340 0.000 0.000 0.285 275 L C -0.148 176.469 176.870 -0.422 0.000 1.095 275 L CA -0.182 54.538 54.840 -0.200 0.000 0.843 275 L CB 0.371 42.406 42.059 -0.041 0.000 1.201 275 L HN 0.729 nan 8.230 nan 0.000 0.445 276 C N 1.305 120.443 119.300 -0.270 0.000 2.438 276 C HA 0.158 4.618 4.460 0.000 0.000 0.366 276 C C 1.687 176.619 174.990 -0.097 0.000 1.390 276 C CA -0.433 58.435 59.018 -0.250 0.000 1.725 276 C CB -1.468 26.185 27.740 -0.144 0.000 2.664 276 C HN 0.852 nan 8.230 nan 0.000 0.578 277 T N -1.987 112.519 114.554 -0.079 0.000 3.105 277 T HA 0.486 4.836 4.350 0.000 0.000 0.253 277 T C 1.082 175.953 174.700 0.286 0.000 1.047 277 T CA 0.607 62.806 62.100 0.164 0.000 0.944 277 T CB 0.283 69.277 68.868 0.210 0.000 1.016 277 T HN 1.021 nan 8.240 nan 0.000 0.544 278 G N 0.890 109.786 108.800 0.160 0.000 2.615 278 G HA2 -0.039 3.921 3.960 0.000 0.000 0.218 278 G HA3 -0.039 3.921 3.960 0.000 0.000 0.218 278 G C -1.121 173.744 174.900 -0.059 0.000 1.339 278 G CA -0.808 44.402 45.100 0.184 0.000 0.884 278 G HN 0.430 nan 8.290 nan 0.000 0.559 279 Y N -0.674 119.846 120.300 0.368 0.000 2.605 279 Y HA 0.715 5.265 4.550 0.000 0.000 0.343 279 Y C 0.865 176.870 175.900 0.175 0.000 1.036 279 Y CA -0.562 57.688 58.100 0.249 0.000 1.065 279 Y CB 1.778 40.398 38.460 0.266 0.000 1.288 279 Y HN 0.804 nan 8.280 nan 0.000 0.481 280 I N -1.582 119.134 120.570 0.243 0.000 2.562 280 I HA 0.564 4.734 4.170 0.000 0.000 0.301 280 I C -1.046 175.119 176.117 0.079 0.000 1.003 280 I CA -1.059 60.334 61.300 0.155 0.000 1.127 280 I CB 1.636 39.689 38.000 0.090 0.000 1.304 280 I HN 0.518 nan 8.210 nan 0.000 0.446 281 H N 3.498 122.541 119.070 -0.044 0.000 3.017 281 H HA 0.300 4.856 4.556 0.000 0.000 0.276 281 H C -1.015 174.135 175.328 -0.296 0.000 1.062 281 H CA 0.605 56.530 56.048 -0.205 0.000 1.486 281 H CB -0.219 29.484 29.762 -0.099 0.000 1.507 281 H HN 0.533 nan 8.280 nan 0.000 0.508 282 H N 3.744 122.428 119.070 -0.645 0.000 2.823 282 H HA 0.270 4.826 4.556 0.000 0.000 0.332 282 H C -1.589 173.319 175.328 -0.700 0.000 0.980 282 H CA -1.190 54.581 56.048 -0.461 0.000 1.286 282 H CB 0.029 29.659 29.762 -0.220 0.000 1.541 282 H HN 0.428 nan 8.280 nan 0.000 0.521 283 F N 7.239 126.902 119.950 -0.478 0.000 2.453 283 F HA 0.300 4.827 4.527 0.000 0.000 0.358 283 F C -1.757 173.501 175.800 -0.902 0.000 1.129 283 F CA -2.052 55.467 58.000 -0.801 0.000 1.200 283 F CB 1.607 40.182 39.000 -0.708 0.000 1.431 283 F HN 0.483 nan 8.300 nan 0.000 0.503 284 P HA -0.099 nan 4.420 nan 0.000 0.242 284 P C 0.761 177.990 177.300 -0.119 0.000 1.197 284 P CA 0.827 63.715 63.100 -0.354 0.000 0.765 284 P CB -0.323 31.249 31.700 -0.213 0.000 0.936 285 F N -2.663 117.312 119.950 0.041 0.000 2.664 285 F HA 0.439 4.966 4.527 0.000 0.000 0.303 285 F C 0.160 176.065 175.800 0.175 0.000 1.092 285 F CA -0.876 57.192 58.000 0.113 0.000 1.305 285 F CB -0.415 38.624 39.000 0.064 0.000 1.054 285 F HN -0.324 nan 8.300 nan 0.000 0.565 286 L N 1.613 122.756 121.223 -0.134 0.000 2.362 286 L HA 0.458 4.798 4.340 0.000 0.000 0.271 286 L C -0.495 176.363 176.870 -0.021 0.000 1.002 286 L CA -1.147 53.629 54.840 -0.108 0.000 0.818 286 L CB 1.301 43.149 42.059 -0.352 0.000 1.298 286 L HN -0.015 nan 8.230 nan 0.000 0.420 287 N N 0.798 119.514 118.700 0.027 0.000 2.413 287 N HA 0.150 4.890 4.740 0.000 0.000 0.266 287 N C 0.391 175.896 175.510 -0.008 0.000 1.238 287 N CA -0.518 52.564 53.050 0.053 0.000 0.972 287 N CB 0.614 39.167 38.487 0.111 0.000 1.210 287 N HN 0.448 nan 8.380 nan 0.000 0.547 288 D N -0.075 120.342 120.400 0.029 0.000 2.265 288 D HA -0.153 4.487 4.640 0.000 0.000 0.208 288 D C 1.080 177.433 176.300 0.090 0.000 0.977 288 D CA 0.902 54.931 54.000 0.048 0.000 0.871 288 D CB -0.142 40.693 40.800 0.058 0.000 0.925 288 D HN 0.590 nan 8.370 nan 0.000 0.485 289 D N -0.033 120.413 120.400 0.077 0.000 2.264 289 D HA -0.145 4.495 4.640 0.000 0.000 0.208 289 D C 1.733 178.162 176.300 0.215 0.000 0.966 289 D CA 0.637 54.718 54.000 0.134 0.000 0.864 289 D CB -0.239 40.623 40.800 0.103 0.000 0.933 289 D HN 0.299 nan 8.370 nan 0.000 0.499 290 L N -1.226 119.938 121.223 -0.098 0.000 2.840 290 L HA 0.224 4.565 4.340 0.000 0.000 0.249 290 L C 1.126 177.314 176.870 -1.136 0.000 1.119 290 L CA -0.499 53.904 54.840 -0.728 0.000 0.930 290 L CB 0.674 42.184 42.059 -0.914 0.000 1.295 290 L HN -0.187 nan 8.230 nan 0.000 0.534 291 R N 2.030 122.211 120.500 -0.530 0.000 2.296 291 R HA 0.215 4.555 4.340 0.000 0.000 0.323 291 R C -0.474 175.609 176.300 -0.361 0.000 1.067 291 R CA -0.487 55.354 56.100 -0.432 0.000 0.946 291 R CB 0.658 30.869 30.300 -0.148 0.000 0.991 291 R HN -0.046 nan 8.270 nan 0.000 0.448 292 L N 5.709 126.596 121.223 -0.560 0.000 2.410 292 L HA 0.204 4.544 4.340 0.000 0.000 0.273 292 L C -1.138 175.739 176.870 0.012 0.000 1.152 292 L CA 0.302 54.953 54.840 -0.314 0.000 0.855 292 L CB 1.354 42.942 42.059 -0.785 0.000 1.129 292 L HN 0.358 nan 8.230 nan 0.000 0.463 293 V N 5.261 125.203 119.914 0.045 0.000 2.376 293 V HA 0.669 4.789 4.120 0.000 0.000 0.287 293 V C -0.003 176.049 176.094 -0.070 0.000 1.015 293 V CA -0.274 62.042 62.300 0.026 0.000 0.834 293 V CB 1.170 33.024 31.823 0.052 0.000 1.001 293 V HN 0.938 nan 8.190 nan 0.000 0.428 294 T N 3.795 118.241 114.554 -0.179 0.000 2.830 294 T HA 0.348 4.698 4.350 0.000 0.000 0.322 294 T C -1.139 173.383 174.700 -0.297 0.000 1.501 294 T CA -0.734 61.204 62.100 -0.269 0.000 1.036 294 T CB 1.629 70.265 68.868 -0.387 0.000 1.379 294 T HN 0.795 nan 8.240 nan 0.000 0.493 295 N N 2.410 121.002 118.700 -0.180 0.000 2.445 295 N HA 0.193 4.933 4.740 0.000 0.000 0.264 295 N C -0.290 175.162 175.510 -0.097 0.000 1.227 295 N CA -0.468 52.523 53.050 -0.097 0.000 0.963 295 N CB 0.225 38.683 38.487 -0.049 0.000 1.188 295 N HN 0.598 nan 8.380 nan 0.000 0.491 296 N N -0.050 118.697 118.700 0.078 0.000 2.438 296 N HA 0.051 4.791 4.740 0.000 0.000 0.267 296 N C -0.625 174.976 175.510 0.151 0.000 1.222 296 N CA -0.042 53.120 53.050 0.186 0.000 0.930 296 N CB 0.055 38.758 38.487 0.361 0.000 1.083 296 N HN 0.708 nan 8.380 nan 0.000 0.476 297 R N 1.916 122.492 120.500 0.126 0.000 2.728 297 R HA 0.241 4.581 4.340 0.000 0.000 0.274 297 R C -0.175 176.246 176.300 0.202 0.000 1.030 297 R CA -0.865 55.327 56.100 0.154 0.000 0.876 297 R CB 0.152 30.508 30.300 0.093 0.000 1.259 297 R HN 0.261 nan 8.270 nan 0.000 0.468 298 L N -0.413 120.976 121.223 0.277 0.000 2.217 298 L HA 0.141 4.481 4.340 0.000 0.000 0.211 298 L C 0.495 177.640 176.870 0.458 0.000 1.107 298 L CA 1.001 56.082 54.840 0.401 0.000 0.783 298 L CB 0.015 42.356 42.059 0.470 0.000 0.919 298 L HN 0.456 nan 8.230 nan 0.000 0.442 299 W N 1.928 123.298 121.300 0.116 0.000 2.387 299 W HA 0.307 4.967 4.660 0.000 0.000 0.285 299 W C -2.784 173.744 176.519 0.014 0.000 1.011 299 W CA -1.915 55.474 57.345 0.072 0.000 1.576 299 W CB 1.117 30.689 29.460 0.186 0.000 1.540 299 W HN -0.179 nan 8.180 nan 0.000 0.383 300 P HA -0.009 nan 4.420 nan 0.000 0.269 300 P C -0.266 176.764 177.300 -0.448 0.000 1.209 300 P CA 0.039 62.937 63.100 -0.337 0.000 0.776 300 P CB 1.008 32.494 31.700 -0.356 0.000 0.876 301 L N 3.221 124.322 121.223 -0.204 0.000 2.399 301 L HA 0.302 4.642 4.340 0.000 0.000 0.266 301 L C 0.886 177.680 176.870 -0.126 0.000 1.114 301 L CA 0.458 55.232 54.840 -0.110 0.000 0.804 301 L CB -0.365 41.692 42.059 -0.004 0.000 1.146 301 L HN 0.492 nan 8.230 nan 0.000 0.451 302 N N 0.540 119.179 118.700 -0.102 0.000 2.994 302 N HA -0.173 4.567 4.740 0.000 0.000 0.221 302 N C -1.201 174.249 175.510 -0.101 0.000 0.900 302 N CA 0.870 53.810 53.050 -0.184 0.000 1.008 302 N CB -1.088 37.189 38.487 -0.349 0.000 1.053 302 N HN 0.374 nan 8.380 nan 0.000 0.580 303 L N 1.235 122.413 121.223 -0.075 0.000 2.294 303 L HA 0.412 4.752 4.340 0.000 0.000 0.283 303 L C -0.125 176.780 176.870 0.058 0.000 1.015 303 L CA -0.898 53.947 54.840 0.008 0.000 0.831 303 L CB 0.661 42.642 42.059 -0.130 0.000 1.217 303 L HN 0.082 nan 8.230 nan 0.000 0.420 304 Y N 5.487 125.836 120.300 0.082 0.000 2.465 304 Y HA 0.056 4.606 4.550 0.000 0.000 0.331 304 Y C 0.866 176.862 175.900 0.160 0.000 1.102 304 Y CA -0.421 57.769 58.100 0.150 0.000 1.358 304 Y CB 0.394 38.954 38.460 0.167 0.000 1.213 304 Y HN 0.532 nan 8.280 nan 0.000 0.525 305 K N 3.999 124.141 120.400 -0.430 0.000 3.130 305 K HA -0.237 4.083 4.320 0.000 0.000 0.282 305 K C 0.935 177.513 176.600 -0.037 0.000 1.145 305 K CA 1.040 57.109 56.287 -0.362 0.000 0.831 305 K CB -2.047 29.956 32.500 -0.829 0.000 1.226 305 K HN 1.434 nan 8.250 nan 0.000 0.478 306 G N -0.794 107.871 108.800 -0.224 0.000 2.168 306 G HA2 -0.384 3.576 3.960 0.000 0.000 0.263 306 G HA3 -0.384 3.576 3.960 0.000 0.000 0.263 306 G C 0.591 175.470 174.900 -0.035 0.000 0.977 306 G CA 1.366 46.189 45.100 -0.462 0.000 0.659 306 G HN 0.999 nan 8.290 nan 0.000 0.533 307 V N -3.800 116.206 119.914 0.153 0.000 3.305 307 V HA 0.533 4.653 4.120 0.000 0.000 0.247 307 V C 0.963 177.340 176.094 0.472 0.000 1.426 307 V CA 0.832 63.335 62.300 0.339 0.000 1.162 307 V CB 0.574 32.634 31.823 0.394 0.000 0.961 307 V HN 0.524 nan 8.190 nan 0.000 0.449 308 V N 2.743 122.937 119.914 0.467 0.000 2.488 308 V HA 0.197 4.317 4.120 0.000 0.000 0.277 308 V C -0.017 176.276 176.094 0.331 0.000 1.046 308 V CA -0.380 62.139 62.300 0.366 0.000 0.986 308 V CB 0.896 32.974 31.823 0.424 0.000 0.989 308 V HN 0.658 nan 8.190 nan 0.000 0.475 309 W N 5.062 126.400 121.300 0.064 0.000 2.529 309 W HA 0.126 4.786 4.660 0.000 0.000 0.319 309 W C 0.848 177.383 176.519 0.026 0.000 1.362 309 W CA -0.413 56.994 57.345 0.103 0.000 1.348 309 W CB 0.583 30.137 29.460 0.155 0.000 1.403 309 W HN 0.821 nan 8.180 nan 0.000 0.519 310 E N 2.304 122.272 120.200 -0.386 0.000 2.118 310 E HA -0.242 4.108 4.350 0.000 0.000 0.195 310 E C 1.219 177.572 176.600 -0.412 0.000 0.992 310 E CA 1.536 57.734 56.400 -0.337 0.000 0.804 310 E CB 0.240 29.781 29.700 -0.266 0.000 0.741 310 E HN 0.457 nan 8.360 nan 0.000 0.458 311 D N -0.135 119.823 120.400 -0.737 0.000 2.317 311 D HA -0.039 4.601 4.640 0.000 0.000 0.211 311 D C 0.342 176.522 176.300 -0.201 0.000 0.966 311 D CA 0.648 54.388 54.000 -0.435 0.000 0.876 311 D CB 0.161 40.705 40.800 -0.426 0.000 0.927 311 D HN -0.014 nan 8.370 nan 0.000 0.519 312 N N -0.066 118.568 118.700 -0.111 0.000 2.839 312 N HA 0.063 4.803 4.740 0.000 0.000 0.230 312 N C -2.587 172.957 175.510 0.058 0.000 1.388 312 N CA -1.091 51.958 53.050 -0.002 0.000 0.747 312 N CB 1.441 39.937 38.487 0.016 0.000 1.411 312 N HN -0.218 nan 8.380 nan 0.000 0.556 313 P HA 0.010 nan 4.420 nan 0.000 0.251 313 P C 0.209 177.429 177.300 -0.134 0.000 1.251 313 P CA 0.574 63.632 63.100 -0.070 0.000 0.763 313 P CB 0.069 31.763 31.700 -0.010 0.000 1.067 314 K N -1.430 118.977 120.400 0.012 0.000 2.374 314 K HA 0.147 4.467 4.320 0.000 0.000 0.196 314 K C 0.199 176.865 176.600 0.111 0.000 1.023 314 K CA -0.080 56.355 56.287 0.247 0.000 1.103 314 K CB 0.176 32.856 32.500 0.300 0.000 0.848 314 K HN 0.142 nan 8.250 nan 0.000 0.528 315 F N 0.906 120.661 119.950 -0.326 0.000 2.458 315 F HA 0.420 4.948 4.527 0.000 0.000 0.336 315 F C -0.805 174.653 175.800 -0.570 0.000 1.114 315 F CA -1.080 56.672 58.000 -0.414 0.000 0.987 315 F CB 0.862 39.675 39.000 -0.311 0.000 1.130 315 F HN -0.247 nan 8.300 nan 0.000 0.458 316 F N 4.066 123.756 119.950 -0.433 0.000 2.593 316 F HA 0.529 5.056 4.527 0.000 0.000 0.320 316 F C -1.378 174.187 175.800 -0.390 0.000 1.060 316 F CA -1.086 56.810 58.000 -0.173 0.000 0.940 316 F CB 1.667 40.590 39.000 -0.129 0.000 1.268 316 F HN 0.258 nan 8.300 nan 0.000 0.475 317 Y N 2.502 122.915 120.300 0.188 0.000 2.391 317 Y HA 0.593 5.143 4.550 0.000 0.000 0.341 317 Y C -0.660 175.312 175.900 0.119 0.000 0.965 317 Y CA -0.985 57.172 58.100 0.095 0.000 1.067 317 Y CB 1.676 40.196 38.460 0.100 0.000 1.199 317 Y HN 0.194 nan 8.280 nan 0.000 0.450 318 I N 2.478 123.188 120.570 0.234 0.000 2.433 318 I HA 0.362 4.532 4.170 0.000 0.000 0.292 318 I C 0.835 177.031 176.117 0.131 0.000 1.001 318 I CA -0.637 60.765 61.300 0.170 0.000 1.119 318 I CB 1.132 39.176 38.000 0.073 0.000 1.289 318 I HN 0.905 nan 8.210 nan 0.000 0.438 319 G N 5.879 114.800 108.800 0.201 0.000 2.198 319 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 319 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 319 G C 0.669 175.753 174.900 0.307 0.000 1.025 319 G CA -0.091 45.127 45.100 0.197 0.000 0.769 319 G HN 0.473 nan 8.290 nan 0.000 0.507 320 M N -0.839 118.930 119.600 0.281 0.000 2.556 320 M HA 0.187 4.667 4.480 0.000 0.000 0.245 320 M C 1.340 177.657 176.300 0.029 0.000 1.128 320 M CA 0.653 56.080 55.300 0.212 0.000 1.069 320 M CB -0.289 32.390 32.600 0.131 0.000 1.469 320 M HN 0.408 nan 8.290 nan 0.000 0.494 321 Q N 0.768 120.684 119.800 0.193 0.000 2.368 321 Q HA 0.115 4.455 4.340 0.000 0.000 0.237 321 Q C -0.124 176.095 176.000 0.364 0.000 0.987 321 Q CA 0.078 55.998 55.803 0.195 0.000 0.896 321 Q CB 0.411 29.299 28.738 0.249 0.000 1.241 321 Q HN 0.051 nan 8.270 nan 0.000 0.485 322 D N 0.487 121.096 120.400 0.348 0.000 2.400 322 D HA -0.006 4.634 4.640 0.000 0.000 0.238 322 D C -0.915 175.656 176.300 0.452 0.000 1.157 322 D CA 0.284 54.566 54.000 0.471 0.000 0.889 322 D CB 0.644 41.675 40.800 0.385 0.000 1.199 322 D HN 0.272 nan 8.370 nan 0.000 0.436 323 Q N 2.021 122.054 119.800 0.389 0.000 2.333 323 Q HA 0.335 4.675 4.340 0.000 0.000 0.268 323 Q C -0.285 175.711 176.000 -0.007 0.000 1.007 323 Q CA -0.585 55.398 55.803 0.299 0.000 0.810 323 Q CB 1.744 30.715 28.738 0.387 0.000 1.264 323 Q HN 0.629 nan 8.270 nan 0.000 0.452 324 W N 0.592 122.019 121.300 0.212 0.000 3.203 324 W HA 0.168 4.828 4.660 0.000 0.000 0.255 324 W C -0.004 176.479 176.519 -0.060 0.000 0.959 324 W CA -0.077 57.232 57.345 -0.060 0.000 2.066 324 W CB 0.041 29.369 29.460 -0.219 0.000 1.143 324 W HN 0.533 nan 8.180 nan 0.000 0.595 325 Y N 1.934 122.411 120.300 0.296 0.000 2.511 325 Y HA 0.091 4.641 4.550 0.000 0.000 0.347 325 Y C 1.526 177.456 175.900 0.048 0.000 1.257 325 Y CA 0.906 59.153 58.100 0.245 0.000 1.469 325 Y CB 0.528 39.130 38.460 0.236 0.000 1.353 325 Y HN -0.031 nan 8.280 nan 0.000 0.617 326 S N -0.455 115.234 115.700 -0.017 0.000 4.585 326 S HA 0.098 4.568 4.470 0.000 0.000 0.155 326 S C 1.241 175.260 174.600 -0.969 0.000 0.954 326 S CA -0.215 57.717 58.200 -0.448 0.000 1.213 326 S CB -0.228 62.888 63.200 -0.140 0.000 1.901 326 S HN 0.351 nan 8.310 nan 0.000 0.805 327 F N 3.339 122.958 119.950 -0.552 0.000 2.043 327 F HA -0.080 4.447 4.527 0.000 0.000 0.297 327 F C 2.575 178.267 175.800 -0.181 0.000 1.118 327 F CA 1.235 59.065 58.000 -0.283 0.000 1.202 327 F CB -1.841 37.020 39.000 -0.233 0.000 0.965 327 F HN 0.445 nan 8.300 nan 0.000 0.482 328 N N 0.003 118.746 118.700 0.073 0.000 2.165 328 N HA -0.323 4.417 4.740 0.000 0.000 0.200 328 N C 1.974 177.478 175.510 -0.011 0.000 0.991 328 N CA 2.295 55.386 53.050 0.068 0.000 0.904 328 N CB -0.371 38.214 38.487 0.163 0.000 1.068 328 N HN 0.314 nan 8.380 nan 0.000 0.530 329 M N -0.168 119.380 119.600 -0.087 0.000 2.098 329 M HA -0.124 4.356 4.480 0.000 0.000 0.262 329 M C 1.573 177.910 176.300 0.062 0.000 1.072 329 M CA 1.366 56.631 55.300 -0.059 0.000 1.133 329 M CB -0.110 32.498 32.600 0.014 0.000 1.344 329 M HN 0.027 nan 8.290 nan 0.000 0.414 330 F N 1.309 121.365 119.950 0.177 0.000 2.120 330 F HA -0.266 4.261 4.527 0.000 0.000 0.300 330 F C 1.992 177.843 175.800 0.084 0.000 1.095 330 F CA 1.219 59.315 58.000 0.159 0.000 1.249 330 F CB -1.892 37.238 39.000 0.216 0.000 0.995 330 F HN 0.242 nan 8.300 nan 0.000 0.480 331 D N 0.240 120.741 120.400 0.169 0.000 2.092 331 D HA -0.141 4.499 4.640 0.000 0.000 0.193 331 D C 2.414 178.557 176.300 -0.262 0.000 0.994 331 D CA 1.718 55.691 54.000 -0.045 0.000 0.828 331 D CB -0.777 39.798 40.800 -0.375 0.000 0.963 331 D HN 0.196 nan 8.370 nan 0.000 0.450 332 A N 0.554 123.107 122.820 -0.444 0.000 1.940 332 A HA -0.275 4.045 4.320 0.000 0.000 0.219 332 A C 2.103 179.624 177.584 -0.106 0.000 1.176 332 A CA 1.739 53.534 52.037 -0.404 0.000 0.631 332 A CB -0.649 18.133 19.000 -0.363 0.000 0.814 332 A HN 0.263 nan 8.150 nan 0.000 0.446 333 Q N -0.856 118.942 119.800 -0.004 0.000 2.016 333 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 333 Q C 2.499 178.582 176.000 0.139 0.000 0.978 333 Q CA 1.399 57.271 55.803 0.115 0.000 0.833 333 Q CB -0.374 28.484 28.738 0.199 0.000 0.895 333 Q HN 0.680 nan 8.270 nan 0.000 0.427 334 A N 0.477 123.374 122.820 0.129 0.000 1.902 334 A HA -0.176 4.144 4.320 0.000 0.000 0.217 334 A C 1.757 179.298 177.584 -0.071 0.000 1.181 334 A CA 0.847 52.891 52.037 0.012 0.000 0.623 334 A CB -0.986 18.041 19.000 0.045 0.000 0.818 334 A HN 0.544 nan 8.150 nan 0.000 0.443 335 W N -1.436 119.743 121.300 -0.202 0.000 2.363 335 W HA -0.205 4.455 4.660 0.000 0.000 0.296 335 W C 2.191 178.609 176.519 -0.168 0.000 1.212 335 W CA 1.613 58.843 57.345 -0.193 0.000 1.260 335 W CB -0.444 28.956 29.460 -0.099 0.000 1.131 335 W HN 0.609 nan 8.180 nan 0.000 0.530 336 Y N 1.140 121.452 120.300 0.020 0.000 2.133 336 Y HA -0.174 4.376 4.550 0.000 0.000 0.287 336 Y C 2.477 178.298 175.900 -0.132 0.000 1.134 336 Y CA 2.527 60.606 58.100 -0.035 0.000 1.133 336 Y CB -0.997 37.447 38.460 -0.027 0.000 0.987 336 Y HN -0.138 nan 8.280 nan 0.000 0.502 337 A N 1.397 124.056 122.820 -0.269 0.000 1.892 337 A HA -0.319 4.001 4.320 0.000 0.000 0.218 337 A C 2.322 179.447 177.584 -0.766 0.000 1.188 337 A CA 2.687 54.356 52.037 -0.613 0.000 0.631 337 A CB -1.005 17.652 19.000 -0.571 0.000 0.822 337 A HN 0.690 nan 8.150 nan 0.000 0.447 338 R N -0.539 119.538 120.500 -0.705 0.000 2.096 338 R HA -0.148 4.192 4.340 0.000 0.000 0.235 338 R C 1.303 177.256 176.300 -0.579 0.000 1.127 338 R CA 1.986 57.558 56.100 -0.880 0.000 0.968 338 R CB -0.671 28.755 30.300 -1.458 0.000 0.861 338 R HN 0.323 nan 8.270 nan 0.000 0.440 339 D N 0.318 120.438 120.400 -0.466 0.000 2.178 339 D HA -0.131 4.509 4.640 0.000 0.000 0.202 339 D C 1.938 178.065 176.300 -0.289 0.000 0.974 339 D CA 1.439 55.255 54.000 -0.306 0.000 0.841 339 D CB -0.015 40.674 40.800 -0.185 0.000 0.953 339 D HN 0.232 nan 8.370 nan 0.000 0.478 340 V N -0.148 119.520 119.914 -0.409 0.000 2.379 340 V HA -0.135 3.985 4.120 0.000 0.000 0.245 340 V C 2.092 178.063 176.094 -0.204 0.000 1.044 340 V CA 0.986 63.133 62.300 -0.255 0.000 1.036 340 V CB -0.442 31.261 31.823 -0.200 0.000 0.664 340 V HN 0.100 nan 8.190 nan 0.000 0.453 341 I N 0.098 120.437 120.570 -0.384 0.000 2.163 341 I HA -0.265 3.905 4.170 0.000 0.000 0.243 341 I C 2.635 178.571 176.117 -0.301 0.000 1.085 341 I CA 2.426 63.399 61.300 -0.546 0.000 1.347 341 I CB -0.242 37.399 38.000 -0.600 0.000 1.044 341 I HN 0.293 nan 8.210 nan 0.000 0.408 342 M N -0.064 119.426 119.600 -0.183 0.000 2.686 342 M HA 0.068 4.548 4.480 0.000 0.000 0.246 342 M C 1.481 177.754 176.300 -0.044 0.000 1.096 342 M CA 0.925 56.178 55.300 -0.078 0.000 1.076 342 M CB -0.113 32.443 32.600 -0.072 0.000 1.504 342 M HN 0.525 nan 8.290 nan 0.000 0.524 343 G N 0.912 109.686 108.800 -0.045 0.000 2.159 343 G HA2 -0.300 3.660 3.960 0.000 0.000 0.256 343 G HA3 -0.300 3.660 3.960 0.000 0.000 0.256 343 G C 0.962 175.861 174.900 -0.002 0.000 0.977 343 G CA 0.505 45.606 45.100 0.002 0.000 0.652 343 G HN 0.464 nan 8.290 nan 0.000 0.531 344 R N -0.769 119.713 120.500 -0.030 0.000 2.153 344 R HA 0.307 4.647 4.340 0.000 0.000 0.218 344 R C 0.826 177.131 176.300 0.008 0.000 1.072 344 R CA 0.783 56.875 56.100 -0.014 0.000 0.990 344 R CB 0.096 30.377 30.300 -0.032 0.000 0.889 344 R HN 0.426 nan 8.270 nan 0.000 0.452 345 L N 2.557 123.777 121.223 -0.005 0.000 2.462 345 L HA 0.368 4.708 4.340 0.000 0.000 0.255 345 L C -2.350 174.562 176.870 0.068 0.000 1.076 345 L CA -2.132 52.735 54.840 0.044 0.000 0.920 345 L CB 1.741 43.826 42.059 0.043 0.000 1.214 345 L HN -0.137 nan 8.230 nan 0.000 0.472 346 P HA 0.076 nan 4.420 nan 0.000 0.268 346 P C -0.548 176.827 177.300 0.125 0.000 1.205 346 P CA -0.464 62.691 63.100 0.091 0.000 0.771 346 P CB 1.023 32.768 31.700 0.075 0.000 0.858 347 L N 5.142 126.435 121.223 0.116 0.000 2.417 347 L HA 0.329 4.669 4.340 0.000 0.000 0.268 347 L C -1.126 175.757 176.870 0.021 0.000 1.158 347 L CA -1.519 53.379 54.840 0.096 0.000 0.819 347 L CB -1.138 40.964 42.059 0.071 0.000 1.112 347 L HN 0.409 nan 8.230 nan 0.000 0.458 348 P HA 0.226 nan 4.420 nan 0.000 0.286 348 P C -0.484 176.762 177.300 -0.091 0.000 1.293 348 P CA -0.559 62.505 63.100 -0.060 0.000 0.770 348 P CB 0.292 31.943 31.700 -0.081 0.000 1.206 349 S N -1.053 114.610 115.700 -0.061 0.000 2.596 349 S HA 0.040 4.510 4.470 0.000 0.000 0.260 349 S C 1.296 175.841 174.600 -0.091 0.000 1.336 349 S CA -0.212 57.955 58.200 -0.056 0.000 0.993 349 S CB 0.372 63.554 63.200 -0.030 0.000 0.923 349 S HN 0.533 nan 8.310 nan 0.000 0.567 350 K N 0.616 120.972 120.400 -0.074 0.000 2.147 350 K HA -0.144 4.177 4.320 0.000 0.000 0.205 350 K C 1.990 178.548 176.600 -0.069 0.000 1.049 350 K CA 1.712 57.948 56.287 -0.086 0.000 0.936 350 K CB -0.252 32.206 32.500 -0.071 0.000 0.722 350 K HN 0.785 nan 8.250 nan 0.000 0.446 351 E N 0.269 120.442 120.200 -0.044 0.000 2.106 351 E HA -0.173 4.177 4.350 0.000 0.000 0.192 351 E C 1.840 178.434 176.600 -0.010 0.000 0.984 351 E CA 1.306 57.693 56.400 -0.022 0.000 0.806 351 E CB 0.099 29.792 29.700 -0.012 0.000 0.750 351 E HN 0.396 nan 8.360 nan 0.000 0.458 352 E N 0.444 120.630 120.200 -0.024 0.000 2.072 352 E HA -0.159 4.191 4.350 0.000 0.000 0.191 352 E C 2.125 178.725 176.600 -0.001 0.000 0.985 352 E CA 0.921 57.319 56.400 -0.004 0.000 0.801 352 E CB -0.069 29.623 29.700 -0.014 0.000 0.750 352 E HN 0.260 nan 8.360 nan 0.000 0.452 353 M N 0.604 120.126 119.600 -0.129 0.000 2.080 353 M HA -0.215 4.265 4.480 0.000 0.000 0.260 353 M C 2.310 178.683 176.300 0.122 0.000 1.068 353 M CA 1.480 56.684 55.300 -0.161 0.000 1.109 353 M CB -0.196 32.207 32.600 -0.329 0.000 1.342 353 M HN -0.107 nan 8.290 nan 0.000 0.405 354 K N 0.335 120.768 120.400 0.055 0.000 2.057 354 K HA -0.028 4.292 4.320 0.000 0.000 0.206 354 K C 1.913 178.586 176.600 0.122 0.000 1.050 354 K CA 1.541 57.875 56.287 0.079 0.000 0.935 354 K CB -0.396 32.115 32.500 0.019 0.000 0.715 354 K HN 0.307 nan 8.250 nan 0.000 0.439 355 A N 1.087 123.969 122.820 0.102 0.000 1.877 355 A HA -0.245 4.075 4.320 0.000 0.000 0.216 355 A C 2.095 179.775 177.584 0.160 0.000 1.186 355 A CA 2.096 54.196 52.037 0.105 0.000 0.620 355 A CB -0.830 18.214 19.000 0.073 0.000 0.822 355 A HN 0.474 nan 8.150 nan 0.000 0.443 356 D N -0.393 120.149 120.400 0.236 0.000 2.123 356 D HA -0.118 4.522 4.640 0.000 0.000 0.196 356 D C 1.985 178.547 176.300 0.436 0.000 0.992 356 D CA 1.708 55.916 54.000 0.347 0.000 0.833 356 D CB 0.067 41.173 40.800 0.510 0.000 0.954 356 D HN 0.364 nan 8.370 nan 0.000 0.455 357 S N 0.028 115.998 115.700 0.450 0.000 2.406 357 S HA -0.107 4.363 4.470 0.000 0.000 0.228 357 S C 1.882 176.752 174.600 0.450 0.000 1.020 357 S CA 0.686 59.233 58.200 0.579 0.000 0.965 357 S CB -0.107 63.391 63.200 0.497 0.000 0.798 357 S HN 0.372 nan 8.310 nan 0.000 0.488 358 M N 1.670 121.431 119.600 0.269 0.000 2.132 358 M HA -0.098 4.382 4.480 0.000 0.000 0.263 358 M C 2.133 178.486 176.300 0.088 0.000 1.065 358 M CA 1.603 57.002 55.300 0.166 0.000 1.122 358 M CB -0.380 32.283 32.600 0.105 0.000 1.365 358 M HN 0.329 nan 8.290 nan 0.000 0.411 359 A N -0.086 122.765 122.820 0.052 0.000 1.908 359 A HA -0.225 4.095 4.320 0.000 0.000 0.218 359 A C 1.677 179.113 177.584 -0.246 0.000 1.181 359 A CA 1.869 53.844 52.037 -0.102 0.000 0.627 359 A CB -1.551 17.362 19.000 -0.145 0.000 0.818 359 A HN 0.827 nan 8.150 nan 0.000 0.445 360 W N -0.541 120.576 121.300 -0.304 0.000 2.374 360 W HA -0.096 4.564 4.660 0.000 0.000 0.288 360 W C 2.463 178.651 176.519 -0.552 0.000 1.218 360 W CA 1.547 58.491 57.345 -0.668 0.000 1.245 360 W CB -0.118 28.340 29.460 -1.670 0.000 1.126 360 W HN 0.352 nan 8.180 nan 0.000 0.545 361 R N 1.142 121.589 120.500 -0.088 0.000 2.073 361 R HA -0.097 4.243 4.340 0.000 0.000 0.229 361 R C 1.654 177.959 176.300 0.009 0.000 1.120 361 R CA 1.953 58.112 56.100 0.097 0.000 0.967 361 R CB -0.823 29.639 30.300 0.271 0.000 0.862 361 R HN 0.177 nan 8.270 nan 0.000 0.436 362 E N 0.205 120.390 120.200 -0.025 0.000 2.033 362 E HA -0.261 4.089 4.350 0.000 0.000 0.199 362 E C 1.808 178.354 176.600 -0.090 0.000 1.011 362 E CA 1.946 58.315 56.400 -0.051 0.000 0.815 362 E CB -0.159 29.504 29.700 -0.061 0.000 0.755 362 E HN 0.129 nan 8.360 nan 0.000 0.451 363 K N 1.288 121.610 120.400 -0.129 0.000 2.063 363 K HA -0.233 4.087 4.320 0.000 0.000 0.208 363 K C 1.967 178.436 176.600 -0.218 0.000 1.048 363 K CA 1.787 57.992 56.287 -0.138 0.000 0.928 363 K CB -0.144 32.276 32.500 -0.134 0.000 0.713 363 K HN 0.094 nan 8.250 nan 0.000 0.442 364 E N 0.118 120.142 120.200 -0.293 0.000 2.118 364 E HA -0.205 4.145 4.350 0.000 0.000 0.195 364 E C 1.763 178.215 176.600 -0.247 0.000 0.992 364 E CA 1.364 57.468 56.400 -0.493 0.000 0.804 364 E CB -0.086 29.468 29.700 -0.245 0.000 0.741 364 E HN 0.396 nan 8.360 nan 0.000 0.458 365 L N 0.086 121.232 121.223 -0.128 0.000 2.291 365 L HA -0.075 4.265 4.340 0.000 0.000 0.214 365 L C 2.465 179.285 176.870 -0.082 0.000 1.120 365 L CA 0.864 55.659 54.840 -0.075 0.000 0.799 365 L CB -0.159 41.877 42.059 -0.037 0.000 0.925 365 L HN 0.073 nan 8.230 nan 0.000 0.446 366 T N 0.183 114.673 114.554 -0.106 0.000 2.929 366 T HA -0.034 4.316 4.350 0.000 0.000 0.271 366 T C 0.721 175.362 174.700 -0.097 0.000 1.085 366 T CA 0.478 62.522 62.100 -0.094 0.000 1.125 366 T CB -0.139 68.669 68.868 -0.100 0.000 0.874 366 T HN -0.119 nan 8.240 nan 0.000 0.494 367 L N 1.564 122.711 121.223 -0.127 0.000 2.410 367 L HA 0.144 4.484 4.340 0.000 0.000 0.273 367 L C 1.100 177.923 176.870 -0.079 0.000 1.152 367 L CA 0.366 55.134 54.840 -0.120 0.000 0.855 367 L CB 0.797 42.760 42.059 -0.161 0.000 1.129 367 L HN -0.032 nan 8.230 nan 0.000 0.463 368 V N 0.155 120.023 119.914 -0.077 0.000 2.996 368 V HA 0.125 4.245 4.120 0.000 0.000 0.235 368 V C 0.795 176.853 176.094 -0.060 0.000 1.205 368 V CA 0.748 63.014 62.300 -0.056 0.000 1.225 368 V CB 0.512 32.304 31.823 -0.053 0.000 0.995 368 V HN 0.852 nan 8.190 nan 0.000 0.484 369 T N -1.279 113.217 114.554 -0.097 0.000 2.907 369 T HA 0.680 5.030 4.350 0.000 0.000 0.284 369 T C 1.288 175.875 174.700 -0.190 0.000 1.004 369 T CA 0.182 62.211 62.100 -0.118 0.000 1.063 369 T CB 1.934 70.723 68.868 -0.132 0.000 0.992 369 T HN 0.312 nan 8.240 nan 0.000 0.483 370 A N 1.425 124.152 122.820 -0.155 0.000 1.909 370 A HA -0.277 4.043 4.320 0.000 0.000 0.221 370 A C 2.207 179.340 177.584 -0.752 0.000 1.223 370 A CA 2.485 54.350 52.037 -0.286 0.000 0.658 370 A CB -1.353 17.608 19.000 -0.064 0.000 0.831 370 A HN 1.055 nan 8.150 nan 0.000 0.462 371 E N -0.533 119.287 120.200 -0.634 0.000 2.085 371 E HA -0.258 4.092 4.350 0.000 0.000 0.194 371 E C 1.954 178.004 176.600 -0.917 0.000 0.994 371 E CA 1.563 57.375 56.400 -0.980 0.000 0.801 371 E CB -0.167 29.308 29.700 -0.376 0.000 0.743 371 E HN 0.786 nan 8.360 nan 0.000 0.453 372 E N -0.251 119.648 120.200 -0.502 0.000 2.150 372 E HA -0.175 4.175 4.350 0.000 0.000 0.193 372 E C 2.109 178.525 176.600 -0.307 0.000 0.985 372 E CA 1.133 57.345 56.400 -0.314 0.000 0.814 372 E CB -0.001 29.586 29.700 -0.189 0.000 0.752 372 E HN 0.356 nan 8.360 nan 0.000 0.466 373 M N -0.034 119.307 119.600 -0.431 0.000 2.064 373 M HA -0.154 4.326 4.480 0.000 0.000 0.260 373 M C 2.339 178.452 176.300 -0.313 0.000 1.073 373 M CA 1.556 56.687 55.300 -0.283 0.000 1.124 373 M CB -0.457 32.031 32.600 -0.187 0.000 1.326 373 M HN 0.261 nan 8.290 nan 0.000 0.410 374 Y N -0.841 119.022 120.300 -0.728 0.000 2.421 374 Y HA -0.025 4.525 4.550 0.000 0.000 0.292 374 Y C 2.077 177.977 175.900 -0.001 0.000 1.136 374 Y CA 1.179 58.972 58.100 -0.512 0.000 1.255 374 Y CB -2.143 35.749 38.460 -0.947 0.000 0.991 374 Y HN 0.090 nan 8.280 nan 0.000 0.552 375 T N 0.197 114.717 114.554 -0.058 0.000 2.904 375 T HA -0.189 4.161 4.350 0.000 0.000 0.267 375 T C 1.437 176.235 174.700 0.164 0.000 1.059 375 T CA 1.558 63.728 62.100 0.117 0.000 1.137 375 T CB -0.608 68.248 68.868 -0.020 0.000 0.879 375 T HN 0.614 nan 8.240 nan 0.000 0.467 376 Y N 1.796 122.117 120.300 0.034 0.000 2.133 376 Y HA -0.169 4.381 4.550 0.000 0.000 0.287 376 Y C 2.733 178.779 175.900 0.243 0.000 1.134 376 Y CA 1.710 59.881 58.100 0.118 0.000 1.133 376 Y CB -0.437 38.075 38.460 0.088 0.000 0.987 376 Y HN 0.110 nan 8.280 nan 0.000 0.502 377 Q N -0.104 119.900 119.800 0.340 0.000 2.112 377 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 377 Q C 2.420 178.452 176.000 0.053 0.000 0.987 377 Q CA 2.099 58.084 55.803 0.304 0.000 0.858 377 Q CB -0.747 28.308 28.738 0.528 0.000 0.905 377 Q HN 0.671 nan 8.270 nan 0.000 0.420 378 G N 0.457 109.302 108.800 0.074 0.000 2.440 378 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 378 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 378 G C 1.020 175.870 174.900 -0.084 0.000 1.154 378 G CA 1.130 46.177 45.100 -0.089 0.000 0.767 378 G HN 0.384 nan 8.290 nan 0.000 0.552 379 D N -0.723 119.682 120.400 0.009 0.000 2.144 379 D HA -0.100 4.540 4.640 0.000 0.000 0.200 379 D C 1.956 178.313 176.300 0.095 0.000 0.978 379 D CA 0.793 54.812 54.000 0.032 0.000 0.833 379 D CB -0.206 40.617 40.800 0.038 0.000 0.961 379 D HN 0.380 nan 8.370 nan 0.000 0.470 380 Y N 1.894 122.137 120.300 -0.096 0.000 2.114 380 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 380 Y C 2.196 177.950 175.900 -0.243 0.000 1.143 380 Y CA 1.156 59.087 58.100 -0.282 0.000 1.135 380 Y CB -0.686 37.538 38.460 -0.394 0.000 0.980 380 Y HN -0.131 nan 8.280 nan 0.000 0.499 381 I N 0.240 120.536 120.570 -0.457 0.000 2.208 381 I HA -0.335 3.835 4.170 0.000 0.000 0.245 381 I C 2.508 178.400 176.117 -0.376 0.000 1.097 381 I CA 1.754 62.734 61.300 -0.533 0.000 1.363 381 I CB -0.554 37.161 38.000 -0.475 0.000 1.051 381 I HN 0.266 nan 8.210 nan 0.000 0.413 382 Q N 1.491 121.127 119.800 -0.274 0.000 2.045 382 Q HA -0.291 4.049 4.340 0.000 0.000 0.206 382 Q C 1.969 177.879 176.000 -0.151 0.000 0.991 382 Q CA 2.230 57.913 55.803 -0.201 0.000 0.851 382 Q CB -0.537 28.123 28.738 -0.129 0.000 0.911 382 Q HN 0.461 nan 8.270 nan 0.000 0.418 383 N N -0.694 117.938 118.700 -0.114 0.000 2.149 383 N HA -0.169 4.571 4.740 0.000 0.000 0.188 383 N C 1.733 177.141 175.510 -0.169 0.000 1.019 383 N CA 1.345 54.349 53.050 -0.077 0.000 0.857 383 N CB -0.088 38.426 38.487 0.044 0.000 0.997 383 N HN 0.350 nan 8.380 nan 0.000 0.426 384 L N 1.101 122.138 121.223 -0.309 0.000 2.044 384 L HA -0.110 4.230 4.340 0.000 0.000 0.205 384 L C 2.493 179.276 176.870 -0.145 0.000 1.075 384 L CA 0.928 55.579 54.840 -0.314 0.000 0.747 384 L CB -0.420 41.351 42.059 -0.480 0.000 0.903 384 L HN 0.248 nan 8.230 nan 0.000 0.435 385 I N -3.420 117.065 120.570 -0.141 0.000 2.676 385 I HA -0.130 4.040 4.170 0.000 0.000 0.259 385 I C 1.289 177.409 176.117 0.006 0.000 1.194 385 I CA 1.046 62.325 61.300 -0.035 0.000 1.473 385 I CB -0.453 37.553 38.000 0.009 0.000 1.096 385 I HN 0.096 nan 8.210 nan 0.000 0.443 386 D N 1.327 121.713 120.400 -0.024 0.000 2.348 386 D HA 0.008 4.648 4.640 0.000 0.000 0.216 386 D C 1.898 178.221 176.300 0.038 0.000 0.970 386 D CA 1.063 55.064 54.000 0.002 0.000 0.889 386 D CB 0.070 40.863 40.800 -0.011 0.000 0.912 386 D HN 0.490 nan 8.370 nan 0.000 0.524 387 M N -0.673 118.961 119.600 0.058 0.000 2.371 387 M HA 0.082 4.562 4.480 0.000 0.000 0.246 387 M C -0.092 176.288 176.300 0.133 0.000 1.103 387 M CA 0.480 55.843 55.300 0.105 0.000 1.010 387 M CB 0.874 33.562 32.600 0.146 0.000 1.457 387 M HN -0.304 nan 8.290 nan 0.000 0.486 388 T N -0.401 114.233 114.554 0.133 0.000 3.105 388 T HA 0.091 4.441 4.350 0.000 0.000 0.321 388 T C -0.011 174.805 174.700 0.193 0.000 1.135 388 T CA -0.658 61.558 62.100 0.193 0.000 1.053 388 T CB 2.101 71.124 68.868 0.259 0.000 1.133 388 T HN 0.118 nan 8.240 nan 0.000 0.463 389 D N 1.213 121.742 120.400 0.214 0.000 7.136 389 D HA -0.254 4.386 4.640 0.000 0.000 0.223 389 D C 0.352 176.765 176.300 0.188 0.000 1.984 389 D CA 1.848 55.996 54.000 0.247 0.000 0.688 389 D CB -0.324 40.721 40.800 0.407 0.000 0.682 389 D HN 0.599 nan 8.370 nan 0.000 0.940 390 Y N 0.770 121.038 120.300 -0.054 0.000 2.717 390 Y HA 0.167 4.717 4.550 0.000 0.000 0.330 390 Y C -1.911 173.883 175.900 -0.177 0.000 1.217 390 Y CA -1.751 56.084 58.100 -0.441 0.000 1.506 390 Y CB 0.434 38.441 38.460 -0.755 0.000 1.268 390 Y HN -0.022 nan 8.280 nan 0.000 0.561 391 P HA 0.026 nan 4.420 nan 0.000 0.266 391 P C -0.945 176.317 177.300 -0.063 0.000 1.215 391 P CA -0.038 62.898 63.100 -0.273 0.000 0.763 391 P CB 0.425 31.912 31.700 -0.354 0.000 0.806 392 S N 3.817 119.528 115.700 0.018 0.000 2.562 392 S HA 0.557 5.027 4.470 0.000 0.000 0.281 392 S C -0.122 174.557 174.600 0.132 0.000 1.333 392 S CA -0.293 57.933 58.200 0.044 0.000 1.052 392 S CB -0.336 62.849 63.200 -0.024 0.000 0.884 392 S HN 0.389 nan 8.310 nan 0.000 0.506 393 F N -0.979 118.972 119.950 0.001 0.000 2.675 393 F HA 0.635 5.162 4.527 0.000 0.000 0.324 393 F C -0.591 175.229 175.800 0.034 0.000 1.106 393 F CA -1.650 56.357 58.000 0.011 0.000 0.970 393 F CB 0.426 39.438 39.000 0.019 0.000 1.385 393 F HN 0.422 nan 8.300 nan 0.000 0.489 394 D N 1.449 121.948 120.400 0.164 0.000 2.402 394 D HA 0.236 4.876 4.640 0.000 0.000 0.235 394 D C 0.889 177.216 176.300 0.045 0.000 1.226 394 D CA 0.406 54.439 54.000 0.056 0.000 0.918 394 D CB 0.504 41.367 40.800 0.104 0.000 1.043 394 D HN 0.638 nan 8.370 nan 0.000 0.506 395 I N 5.189 125.688 120.570 -0.118 0.000 2.193 395 I HA -0.101 4.069 4.170 0.000 0.000 0.240 395 I C -0.785 175.407 176.117 0.125 0.000 1.084 395 I CA 0.350 61.637 61.300 -0.022 0.000 1.365 395 I CB -0.572 37.328 38.000 -0.167 0.000 1.064 395 I HN 0.347 nan 8.210 nan 0.000 0.410 396 P HA -0.236 nan 4.420 nan 0.000 0.216 396 P C 1.345 178.716 177.300 0.118 0.000 1.154 396 P CA 1.972 65.134 63.100 0.103 0.000 0.865 396 P CB -0.065 31.673 31.700 0.062 0.000 0.789 397 A N -1.310 121.572 122.820 0.102 0.000 1.969 397 A HA -0.133 4.187 4.320 0.000 0.000 0.218 397 A C 2.119 179.757 177.584 0.090 0.000 1.169 397 A CA 2.089 54.183 52.037 0.095 0.000 0.635 397 A CB -1.686 17.367 19.000 0.089 0.000 0.810 397 A HN 0.180 nan 8.150 nan 0.000 0.445 398 T N 0.709 115.345 114.554 0.138 0.000 2.812 398 T HA -0.114 4.236 4.350 0.000 0.000 0.264 398 T C 1.806 176.539 174.700 0.056 0.000 1.042 398 T CA 1.188 63.336 62.100 0.080 0.000 1.140 398 T CB -0.390 68.644 68.868 0.277 0.000 0.870 398 T HN 0.474 nan 8.240 nan 0.000 0.445 399 N N 1.566 120.415 118.700 0.248 0.000 2.037 399 N HA -0.115 4.625 4.740 0.000 0.000 0.196 399 N C 1.858 177.483 175.510 0.192 0.000 1.034 399 N CA 1.083 54.327 53.050 0.322 0.000 0.861 399 N CB -0.249 38.466 38.487 0.380 0.000 1.039 399 N HN 0.241 nan 8.380 nan 0.000 0.427 400 K N 0.548 121.031 120.400 0.139 0.000 2.074 400 K HA -0.051 4.269 4.320 0.000 0.000 0.209 400 K C 2.023 178.644 176.600 0.035 0.000 1.048 400 K CA 1.173 57.519 56.287 0.099 0.000 0.926 400 K CB -1.042 31.513 32.500 0.092 0.000 0.713 400 K HN 0.322 nan 8.250 nan 0.000 0.444 401 T N 0.984 115.502 114.554 -0.059 0.000 2.788 401 T HA -0.077 4.273 4.350 0.000 0.000 0.268 401 T C 1.760 176.284 174.700 -0.293 0.000 1.044 401 T CA 0.967 62.957 62.100 -0.184 0.000 1.139 401 T CB -0.268 68.390 68.868 -0.350 0.000 0.867 401 T HN 0.025 nan 8.240 nan 0.000 0.454 402 F N 0.956 120.717 119.950 -0.314 0.000 2.134 402 F HA 0.068 4.595 4.527 0.000 0.000 0.299 402 F C 2.119 177.830 175.800 -0.148 0.000 1.097 402 F CA 0.226 58.004 58.000 -0.371 0.000 1.264 402 F CB -0.829 37.483 39.000 -1.147 0.000 1.001 402 F HN 0.056 nan 8.300 nan 0.000 0.479 403 L N 0.125 121.369 121.223 0.034 0.000 2.012 403 L HA -0.242 4.098 4.340 0.000 0.000 0.210 403 L C 2.253 179.030 176.870 -0.155 0.000 1.073 403 L CA 1.802 56.646 54.840 0.006 0.000 0.748 403 L CB -0.493 41.606 42.059 0.068 0.000 0.891 403 L HN 0.137 nan 8.230 nan 0.000 0.431 404 E N -1.096 119.090 120.200 -0.023 0.000 2.038 404 E HA -0.306 4.044 4.350 0.000 0.000 0.195 404 E C 1.748 178.247 176.600 -0.170 0.000 1.000 404 E CA 1.692 58.054 56.400 -0.063 0.000 0.803 404 E CB -0.497 29.276 29.700 0.121 0.000 0.750 404 E HN 0.696 nan 8.360 nan 0.000 0.448 405 W N 2.475 123.694 121.300 -0.136 0.000 2.318 405 W HA -0.254 4.406 4.660 0.000 0.000 0.313 405 W C 1.918 178.429 176.519 -0.014 0.000 1.221 405 W CA 1.507 58.849 57.345 -0.006 0.000 1.266 405 W CB -0.143 29.267 29.460 -0.083 0.000 1.150 405 W HN -0.172 nan 8.180 nan 0.000 0.496 406 K N -0.184 120.043 120.400 -0.288 0.000 2.020 406 K HA -0.245 4.075 4.320 0.000 0.000 0.212 406 K C 1.900 178.330 176.600 -0.284 0.000 1.050 406 K CA 2.420 58.428 56.287 -0.466 0.000 0.929 406 K CB -1.322 31.018 32.500 -0.267 0.000 0.714 406 K HN 0.496 nan 8.250 nan 0.000 0.443 407 H N -0.877 118.096 119.070 -0.161 0.000 2.319 407 H HA -0.116 4.440 4.556 0.000 0.000 0.299 407 H C 2.165 177.444 175.328 -0.080 0.000 1.092 407 H CA 1.714 57.691 56.048 -0.118 0.000 1.302 407 H CB -0.213 29.486 29.762 -0.105 0.000 1.373 407 H HN 0.497 nan 8.280 nan 0.000 0.497 408 H N 0.306 119.385 119.070 0.014 0.000 2.422 408 H HA -0.107 4.449 4.556 0.000 0.000 0.298 408 H C 2.091 177.343 175.328 -0.126 0.000 1.098 408 H CA 0.872 56.838 56.048 -0.136 0.000 1.315 408 H CB 0.179 29.762 29.762 -0.297 0.000 1.382 408 H HN 0.295 nan 8.280 nan 0.000 0.523 409 K N 0.777 121.086 120.400 -0.151 0.000 2.062 409 K HA -0.091 4.229 4.320 0.000 0.000 0.205 409 K C 2.130 178.582 176.600 -0.245 0.000 1.051 409 K CA 0.823 56.859 56.287 -0.418 0.000 0.941 409 K CB 0.066 32.068 32.500 -0.830 0.000 0.719 409 K HN 0.140 nan 8.250 nan 0.000 0.440 410 K N 1.153 121.540 120.400 -0.022 0.000 2.057 410 K HA -0.164 4.156 4.320 0.000 0.000 0.207 410 K C 1.882 178.490 176.600 0.014 0.000 1.049 410 K CA 1.483 57.821 56.287 0.084 0.000 0.931 410 K CB 0.107 32.644 32.500 0.062 0.000 0.714 410 K HN 0.155 nan 8.250 nan 0.000 0.440 411 E N 0.254 120.464 120.200 0.016 0.000 2.005 411 E HA -0.153 4.197 4.350 0.000 0.000 0.198 411 E C 0.402 176.987 176.600 -0.024 0.000 1.010 411 E CA 0.980 57.388 56.400 0.013 0.000 0.825 411 E CB 0.034 29.776 29.700 0.070 0.000 0.769 411 E HN 0.055 nan 8.360 nan 0.000 0.456 412 N N -0.484 118.203 118.700 -0.022 0.000 2.533 412 N HA 0.051 4.791 4.740 0.000 0.000 0.289 412 N C -0.468 174.985 175.510 -0.096 0.000 1.103 412 N CA -0.198 52.812 53.050 -0.067 0.000 0.877 412 N CB 1.175 39.654 38.487 -0.014 0.000 1.419 412 N HN -0.014 nan 8.380 nan 0.000 0.517 413 I N 2.869 123.275 120.570 -0.272 0.000 2.850 413 I HA 0.021 4.191 4.170 0.000 0.000 0.266 413 I C 1.119 177.183 176.117 -0.089 0.000 1.257 413 I CA 1.168 62.237 61.300 -0.385 0.000 1.465 413 I CB 0.100 37.561 38.000 -0.899 0.000 1.091 413 I HN 0.628 nan 8.210 nan 0.000 0.467 414 M N -1.046 118.511 119.600 -0.072 0.000 2.382 414 M HA 0.198 4.678 4.480 0.000 0.000 0.247 414 M C 1.341 177.618 176.300 -0.039 0.000 1.104 414 M CA 0.728 56.028 55.300 -0.001 0.000 1.030 414 M CB -0.829 31.845 32.600 0.123 0.000 1.424 414 M HN 0.399 nan 8.290 nan 0.000 0.486 415 T N -3.305 111.224 114.554 -0.042 0.000 3.170 415 T HA 0.139 4.489 4.350 0.000 0.000 0.288 415 T C 1.044 175.731 174.700 -0.021 0.000 0.992 415 T CA -0.493 61.587 62.100 -0.034 0.000 0.909 415 T CB -0.953 67.947 68.868 0.053 0.000 1.133 415 T HN 0.214 nan 8.240 nan 0.000 0.530 416 F N 1.793 121.655 119.950 -0.147 0.000 2.365 416 F HA 0.331 4.858 4.527 0.000 0.000 0.300 416 F C 1.950 177.608 175.800 -0.236 0.000 1.090 416 F CA 0.100 58.019 58.000 -0.135 0.000 1.408 416 F CB -0.401 38.503 39.000 -0.160 0.000 1.060 416 F HN -0.005 nan 8.300 nan 0.000 0.534 417 R N 0.544 120.275 120.500 -1.281 0.000 2.307 417 R HA -0.042 4.298 4.340 0.000 0.000 0.199 417 R C 0.716 176.778 176.300 -0.396 0.000 1.000 417 R CA 0.757 56.021 56.100 -1.393 0.000 1.023 417 R CB -0.382 29.103 30.300 -1.357 0.000 0.908 417 R HN 0.389 nan 8.270 nan 0.000 0.473 418 D N -0.624 119.713 120.400 -0.105 0.000 2.350 418 D HA 0.020 4.660 4.640 0.000 0.000 0.213 418 D C 0.517 176.798 176.300 -0.032 0.000 1.031 418 D CA 0.422 54.429 54.000 0.011 0.000 0.861 418 D CB 0.304 41.083 40.800 -0.034 0.000 0.926 418 D HN 0.327 nan 8.370 nan 0.000 0.520 419 H N 0.104 119.141 119.070 -0.056 0.000 2.509 419 H HA 0.435 4.991 4.556 0.000 0.000 0.360 419 H C 0.134 175.429 175.328 -0.054 0.000 1.398 419 H CA 0.017 55.979 56.048 -0.144 0.000 1.429 419 H CB 1.125 30.642 29.762 -0.407 0.000 1.611 419 H HN -0.176 nan 8.280 nan 0.000 0.606 420 S N -0.524 115.040 115.700 -0.227 0.000 2.556 420 S HA 0.482 4.952 4.470 0.000 0.000 0.271 420 S C -1.550 172.753 174.600 -0.495 0.000 1.135 420 S CA -0.827 57.253 58.200 -0.200 0.000 0.858 420 S CB 1.546 64.708 63.200 -0.063 0.000 1.114 420 S HN 0.486 nan 8.310 nan 0.000 0.468 421 Y N -0.079 120.245 120.300 0.041 0.000 2.638 421 Y HA 0.695 5.245 4.550 0.000 0.000 0.339 421 Y C -0.060 175.821 175.900 -0.031 0.000 1.084 421 Y CA -1.432 56.676 58.100 0.015 0.000 1.068 421 Y CB 1.040 39.481 38.460 -0.033 0.000 1.294 421 Y HN 0.588 nan 8.280 nan 0.000 0.480 422 R N 1.086 121.673 120.500 0.145 0.000 2.234 422 R HA 0.387 4.727 4.340 0.000 0.000 0.324 422 R C -0.188 176.134 176.300 0.036 0.000 1.054 422 R CA -0.162 55.978 56.100 0.068 0.000 0.912 422 R CB 0.978 31.318 30.300 0.066 0.000 1.030 422 R HN 0.662 nan 8.270 nan 0.000 0.455 423 S N 3.579 119.288 115.700 0.015 0.000 2.558 423 S HA 0.002 4.472 4.470 0.000 0.000 0.291 423 S C 0.689 175.304 174.600 0.025 0.000 1.306 423 S CA -0.177 58.030 58.200 0.010 0.000 1.056 423 S CB 0.274 63.493 63.200 0.032 0.000 0.836 423 S HN 0.684 nan 8.310 nan 0.000 0.504 424 L N 4.199 125.435 121.223 0.021 0.000 2.640 424 L HA 0.203 4.543 4.340 0.000 0.000 0.230 424 L C 1.670 178.577 176.870 0.061 0.000 1.123 424 L CA -0.131 54.745 54.840 0.059 0.000 0.900 424 L CB -0.060 42.061 42.059 0.104 0.000 1.146 424 L HN 0.598 nan 8.230 nan 0.000 0.484 425 M N -1.226 118.388 119.600 0.022 0.000 2.557 425 M HA 0.126 4.606 4.480 0.000 0.000 0.262 425 M C 2.250 178.562 176.300 0.020 0.000 1.168 425 M CA 1.546 56.850 55.300 0.006 0.000 1.194 425 M CB -1.150 31.431 32.600 -0.031 0.000 1.311 425 M HN 0.282 nan 8.290 nan 0.000 0.489 426 T N -3.393 111.178 114.554 0.028 0.000 3.023 426 T HA 0.412 4.762 4.350 0.000 0.000 0.249 426 T C 1.595 176.313 174.700 0.029 0.000 1.050 426 T CA 1.114 63.230 62.100 0.027 0.000 1.088 426 T CB 0.370 69.258 68.868 0.034 0.000 0.946 426 T HN 0.496 nan 8.240 nan 0.000 0.480 427 G N 1.830 110.650 108.800 0.032 0.000 2.241 427 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 427 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 427 G C 0.444 175.361 174.900 0.028 0.000 0.998 427 G CA 0.353 45.472 45.100 0.032 0.000 0.621 427 G HN 1.289 nan 8.290 nan 0.000 0.519 428 T N -0.189 114.380 114.554 0.026 0.000 2.817 428 T HA 0.527 4.877 4.350 0.000 0.000 0.295 428 T C 0.626 175.336 174.700 0.016 0.000 0.958 428 T CA 0.481 62.593 62.100 0.020 0.000 1.157 428 T CB 1.325 70.205 68.868 0.021 0.000 0.898 428 T HN 0.897 nan 8.240 nan 0.000 0.536 429 M N 3.889 123.497 119.600 0.014 0.000 2.245 429 M HA 0.486 4.966 4.480 0.000 0.000 0.344 429 M C 0.154 176.451 176.300 -0.004 0.000 1.170 429 M CA -0.174 55.132 55.300 0.010 0.000 1.135 429 M CB -0.084 32.522 32.600 0.010 0.000 1.574 429 M HN 0.870 nan 8.290 nan 0.000 0.452 430 A N 6.984 129.797 122.820 -0.011 0.000 2.327 430 A HA 0.709 5.029 4.320 0.000 0.000 0.283 430 A C -2.410 175.158 177.584 -0.026 0.000 1.127 430 A CA -1.419 50.600 52.037 -0.030 0.000 0.810 430 A CB -0.633 18.340 19.000 -0.044 0.000 1.066 430 A HN 0.735 nan 8.150 nan 0.000 0.492 431 P HA 0.119 nan 4.420 nan 0.000 0.272 431 P C -0.409 176.883 177.300 -0.013 0.000 1.230 431 P CA -0.328 62.756 63.100 -0.026 0.000 0.788 431 P CB 0.547 32.227 31.700 -0.033 0.000 0.949 432 K N 1.101 121.492 120.400 -0.016 0.000 2.276 432 K HA 0.000 4.320 4.320 0.000 0.000 0.259 432 K C 0.064 176.678 176.600 0.023 0.000 1.001 432 K CA -0.169 56.120 56.287 0.003 0.000 0.927 432 K CB 0.072 32.556 32.500 -0.027 0.000 0.969 432 K HN 0.506 nan 8.250 nan 0.000 0.490 433 H N 1.176 120.211 119.070 -0.058 0.000 2.525 433 H HA 0.083 4.639 4.556 0.000 0.000 0.339 433 H C 0.731 175.992 175.328 -0.111 0.000 1.109 433 H CA 0.134 56.090 56.048 -0.153 0.000 1.352 433 H CB 0.906 30.598 29.762 -0.117 0.000 1.461 433 H HN 0.810 nan 8.280 nan 0.000 0.533 434 H N 0.813 119.457 119.070 -0.709 0.000 2.466 434 H HA -0.029 4.527 4.556 0.000 0.000 0.297 434 H C -0.303 174.822 175.328 -0.338 0.000 1.113 434 H CA 1.343 57.100 56.048 -0.485 0.000 1.273 434 H CB -0.371 29.129 29.762 -0.436 0.000 1.371 434 H HN 0.368 nan 8.280 nan 0.000 0.528 435 T N 2.938 117.366 114.554 -0.211 0.000 2.861 435 T HA 0.368 4.718 4.350 0.000 0.000 0.287 435 T C -2.730 172.069 174.700 0.164 0.000 1.003 435 T CA -1.500 60.657 62.100 0.094 0.000 0.977 435 T CB 2.634 71.640 68.868 0.230 0.000 0.996 435 T HN 0.110 nan 8.240 nan 0.000 0.448 436 P HA 0.082 nan 4.420 nan 0.000 0.272 436 P C 0.195 177.584 177.300 0.149 0.000 1.240 436 P CA -0.565 62.614 63.100 0.131 0.000 0.791 436 P CB 1.139 32.875 31.700 0.060 0.000 0.978 437 W N 2.578 123.852 121.300 -0.044 0.000 2.332 437 W HA -0.208 4.452 4.660 0.000 0.000 0.321 437 W C 2.034 178.420 176.519 -0.222 0.000 1.219 437 W CA 1.252 58.459 57.345 -0.230 0.000 1.277 437 W CB -1.084 28.132 29.460 -0.406 0.000 1.161 437 W HN 0.261 nan 8.180 nan 0.000 0.476 438 I N 1.223 121.672 120.570 -0.200 0.000 2.479 438 I HA -0.329 3.841 4.170 0.000 0.000 0.258 438 I C 1.407 177.236 176.117 -0.480 0.000 1.165 438 I CA 2.263 63.301 61.300 -0.436 0.000 1.422 438 I CB -0.471 37.490 38.000 -0.065 0.000 1.087 438 I HN 0.062 nan 8.210 nan 0.000 0.441 439 D N 0.272 120.493 120.400 -0.299 0.000 2.423 439 D HA 0.252 4.892 4.640 0.000 0.000 0.208 439 D C 0.996 177.197 176.300 -0.164 0.000 1.068 439 D CA 0.553 54.422 54.000 -0.217 0.000 0.860 439 D CB 0.175 40.915 40.800 -0.099 0.000 0.992 439 D HN 0.351 nan 8.370 nan 0.000 0.504 440 A N 1.486 124.232 122.820 -0.123 0.000 2.797 440 A HA 0.137 4.457 4.320 0.000 0.000 0.296 440 A C 1.068 178.659 177.584 0.012 0.000 1.580 440 A CA -0.115 51.983 52.037 0.101 0.000 1.277 440 A CB -0.327 18.948 19.000 0.458 0.000 1.101 440 A HN -0.006 nan 8.150 nan 0.000 0.562 441 L N 0.806 122.001 121.223 -0.047 0.000 2.209 441 L HA 0.058 4.398 4.340 0.000 0.000 0.207 441 L C 1.063 178.035 176.870 0.169 0.000 1.094 441 L CA 1.104 55.887 54.840 -0.095 0.000 0.790 441 L CB -0.391 41.556 42.059 -0.186 0.000 0.932 441 L HN 0.626 nan 8.230 nan 0.000 0.447 442 D N 0.088 120.617 120.400 0.214 0.000 2.312 442 D HA -0.001 4.639 4.640 0.000 0.000 0.252 442 D C 0.211 176.734 176.300 0.372 0.000 1.150 442 D CA -0.023 54.140 54.000 0.272 0.000 0.870 442 D CB 1.346 42.273 40.800 0.212 0.000 1.153 442 D HN 0.234 nan 8.370 nan 0.000 0.457 443 D N 0.666 121.302 120.400 0.393 0.000 2.363 443 D HA -0.038 4.602 4.640 0.000 0.000 0.214 443 D C 0.329 176.745 176.300 0.193 0.000 1.093 443 D CA -0.347 53.884 54.000 0.385 0.000 0.837 443 D CB -0.264 40.825 40.800 0.480 0.000 0.948 443 D HN 0.153 nan 8.370 nan 0.000 0.507 444 S N 0.328 116.145 115.700 0.195 0.000 2.565 444 S HA 0.147 4.617 4.470 0.000 0.000 0.274 444 S C 1.380 176.081 174.600 0.168 0.000 1.309 444 S CA -0.927 57.370 58.200 0.161 0.000 1.043 444 S CB 1.573 64.870 63.200 0.161 0.000 0.939 444 S HN 0.082 nan 8.310 nan 0.000 0.504 445 L N 1.741 123.061 121.223 0.162 0.000 1.987 445 L HA -0.233 4.107 4.340 0.000 0.000 0.230 445 L C 2.373 179.377 176.870 0.223 0.000 1.089 445 L CA 3.025 57.983 54.840 0.196 0.000 0.802 445 L CB -1.803 40.391 42.059 0.225 0.000 0.905 445 L HN 1.122 nan 8.230 nan 0.000 0.441 446 E N -0.237 120.078 120.200 0.192 0.000 2.239 446 E HA -0.324 4.026 4.350 0.000 0.000 0.240 446 E C 1.906 178.617 176.600 0.185 0.000 1.079 446 E CA 2.967 59.467 56.400 0.167 0.000 0.991 446 E CB -0.634 29.151 29.700 0.143 0.000 0.863 446 E HN 0.624 nan 8.360 nan 0.000 0.491 447 A N -1.493 121.450 122.820 0.205 0.000 2.067 447 A HA -0.119 4.201 4.320 0.000 0.000 0.219 447 A C 2.092 179.898 177.584 0.370 0.000 1.158 447 A CA 1.481 53.663 52.037 0.242 0.000 0.661 447 A CB -0.683 18.458 19.000 0.235 0.000 0.801 447 A HN 0.611 nan 8.150 nan 0.000 0.452 448 Y N -0.530 119.883 120.300 0.188 0.000 2.397 448 Y HA 0.209 4.759 4.550 0.000 0.000 0.292 448 Y C 1.674 177.687 175.900 0.187 0.000 1.115 448 Y CA 0.995 59.190 58.100 0.158 0.000 1.208 448 Y CB 0.113 38.508 38.460 -0.108 0.000 1.046 448 Y HN 0.168 nan 8.280 nan 0.000 0.552 449 L N -0.159 121.203 121.223 0.232 0.000 2.477 449 L HA 0.060 4.400 4.340 0.000 0.000 0.220 449 L C 1.420 178.353 176.870 0.105 0.000 1.106 449 L CA 0.393 55.309 54.840 0.125 0.000 0.851 449 L CB -0.349 41.813 42.059 0.172 0.000 0.994 449 L HN 0.199 nan 8.230 nan 0.000 0.462 450 S N 0.000 115.777 115.700 0.129 0.000 2.498 450 S HA 0.000 4.470 4.470 0.000 0.000 0.327 450 S CA 0.000 58.236 58.200 0.060 0.000 1.107 450 S CB 0.000 63.225 63.200 0.041 0.000 0.593 450 S HN 0.000 nan 8.310 nan 0.000 0.517