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 2h5l_1_B DATA FIRST_RESID 2 DATA SEQUENCE DKLPYKVADI GLAAWGRKAL DIAENEMPGL MRMREMYSAS KPLKGARIAG DATA SEQUENCE CLHMTVETAV LIETLVALGA EVRWSSCNIF STQDHAAAAI AKAGIPVFAW DATA SEQUENCE KGETDEEYLW CIEQTLHFKD GPLNMILDDG GDLTNLIHTK HPQLLSGIRG DATA SEQUENCE ISEETTTGVH NLYKMMANGI LKVPAINVND SVTKSKFDNL YGCRESLIDG DATA SEQUENCE IKRATDVMIA GKVAVVAGYG DVGKGCAQAL RGFGARVIIT EIDPINALQA DATA SEQUENCE AMEGYEVTTM DEACKEGNIF VTTTGCVDII LGRHFEQMKD DAIVCNIGHF DATA SEQUENCE DVEIDVKWLN ENAVEKVNIK PQVDRYLLKN GHRIILLAEG RLVNLGCAMG DATA SEQUENCE HPSFVMSNSF TNQVMAQIEL WTHPDKYPVG VHFLPKKLDE AVAEAHLGKL DATA SEQUENCE NVKLTKLTEK QAQYLGMPIN GPFKPDHYRY 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.320 176.300 0.034 0.000 2.045 2 D CA 0.000 54.003 54.000 0.005 0.000 0.868 2 D CB 0.000 40.785 40.800 -0.026 0.000 0.688 3 K N 0.694 121.120 120.400 0.043 0.000 2.233 3 K HA 0.453 4.775 4.320 0.003 0.000 0.239 3 K C -0.097 176.588 176.600 0.142 0.000 1.064 3 K CA -0.459 55.895 56.287 0.112 0.000 0.884 3 K CB -0.053 32.517 32.500 0.116 0.000 1.166 3 K HN 0.175 nan 8.250 nan 0.000 0.512 4 L N 0.306 121.662 121.223 0.222 0.000 2.472 4 L HA 0.074 4.416 4.340 0.003 0.000 0.273 4 L C -1.409 175.577 176.870 0.194 0.000 1.254 4 L CA -0.439 54.498 54.840 0.162 0.000 0.823 4 L CB -0.858 41.296 42.059 0.159 0.000 1.096 4 L HN 0.559 nan 8.230 nan 0.000 0.521 5 P HA 0.020 nan 4.420 nan 0.000 0.230 5 P C -0.663 176.654 177.300 0.028 0.000 1.168 5 P CA 1.091 64.239 63.100 0.080 0.000 0.793 5 P CB 0.136 31.862 31.700 0.044 0.000 0.851 6 Y N -1.841 118.321 120.300 -0.230 0.000 2.891 6 Y HA 0.604 5.156 4.550 0.003 0.000 0.361 6 Y C -2.056 173.644 175.900 -0.333 0.000 1.255 6 Y CA -2.145 55.462 58.100 -0.821 0.000 1.103 6 Y CB 0.167 38.316 38.460 -0.518 0.000 1.454 6 Y HN -0.167 nan 8.280 nan 0.000 0.449 7 K N 0.924 121.340 120.400 0.026 0.000 2.587 7 K HA 0.686 5.008 4.320 0.003 0.000 0.256 7 K C -1.808 175.019 176.600 0.379 0.000 0.974 7 K CA -0.187 56.242 56.287 0.237 0.000 0.855 7 K CB 1.967 34.671 32.500 0.339 0.000 1.292 7 K HN 1.436 nan 8.250 nan 0.000 0.444 8 V N -1.149 118.959 119.914 0.324 0.000 3.119 8 V HA 0.879 5.001 4.120 0.003 0.000 0.311 8 V C 0.805 176.984 176.094 0.142 0.000 1.259 8 V CA -0.275 62.202 62.300 0.296 0.000 1.067 8 V CB 1.343 33.285 31.823 0.198 0.000 1.123 8 V HN 0.814 nan 8.190 nan 0.000 0.463 9 A N -0.149 122.773 122.820 0.170 0.000 1.898 9 A HA 0.252 4.574 4.320 0.003 0.000 0.214 9 A C 0.792 178.397 177.584 0.035 0.000 1.183 9 A CA 1.979 54.041 52.037 0.042 0.000 0.622 9 A CB -0.493 18.599 19.000 0.154 0.000 0.824 9 A HN 1.182 nan 8.150 nan 0.000 0.444 10 D N -2.304 118.147 120.400 0.085 0.000 2.688 10 D HA 0.195 4.837 4.640 0.003 0.000 0.210 10 D C -0.332 176.021 176.300 0.088 0.000 1.333 10 D CA -0.521 53.525 54.000 0.076 0.000 0.920 10 D CB 0.542 41.389 40.800 0.078 0.000 1.554 10 D HN -0.018 nan 8.370 nan 0.000 0.579 11 I N 2.704 123.325 120.570 0.085 0.000 3.444 11 I HA 0.215 4.386 4.170 0.003 0.000 0.287 11 I C 1.825 177.977 176.117 0.057 0.000 1.302 11 I CA 0.811 62.146 61.300 0.058 0.000 1.368 11 I CB 0.287 38.335 38.000 0.080 0.000 1.048 11 I HN 0.554 nan 8.210 nan 0.000 0.487 12 G N 0.022 108.866 108.800 0.073 0.000 2.744 12 G HA2 -0.094 3.868 3.960 0.003 0.000 0.211 12 G HA3 -0.094 3.868 3.960 0.003 0.000 0.211 12 G C 1.225 176.194 174.900 0.114 0.000 1.143 12 G CA 0.085 45.232 45.100 0.078 0.000 0.788 12 G HN 0.281 nan 8.290 nan 0.000 0.534 13 L N 0.797 122.103 121.223 0.140 0.000 2.509 13 L HA 0.354 4.696 4.340 0.003 0.000 0.222 13 L C 2.880 179.860 176.870 0.183 0.000 1.123 13 L CA 0.462 55.440 54.840 0.229 0.000 0.856 13 L CB -0.597 41.610 42.059 0.247 0.000 0.985 13 L HN 0.237 nan 8.230 nan 0.000 0.456 14 A N 0.199 123.070 122.820 0.085 0.000 1.903 14 A HA -0.281 4.041 4.320 0.003 0.000 0.219 14 A C 2.557 180.170 177.584 0.048 0.000 1.191 14 A CA 2.139 54.189 52.037 0.022 0.000 0.638 14 A CB -0.770 18.222 19.000 -0.014 0.000 0.823 14 A HN 0.392 nan 8.150 nan 0.000 0.451 15 A N -1.552 121.327 122.820 0.098 0.000 1.865 15 A HA -0.203 4.119 4.320 0.003 0.000 0.217 15 A C 2.018 179.716 177.584 0.190 0.000 1.191 15 A CA 1.917 54.022 52.037 0.113 0.000 0.623 15 A CB -1.037 18.030 19.000 0.113 0.000 0.826 15 A HN 0.966 nan 8.150 nan 0.000 0.444 16 W N 0.935 122.261 121.300 0.042 0.000 2.358 16 W HA -0.018 4.644 4.660 0.003 0.000 0.303 16 W C 2.159 178.720 176.519 0.070 0.000 1.208 16 W CA 1.433 58.823 57.345 0.075 0.000 1.274 16 W CB -0.912 28.617 29.460 0.116 0.000 1.138 16 W HN 0.233 nan 8.180 nan 0.000 0.515 17 G N 0.460 109.210 108.800 -0.084 0.000 2.450 17 G HA2 -0.332 3.630 3.960 0.003 0.000 0.220 17 G HA3 -0.332 3.630 3.960 0.003 0.000 0.220 17 G C 1.578 176.296 174.900 -0.303 0.000 1.130 17 G CA 1.224 46.050 45.100 -0.457 0.000 0.760 17 G HN 0.228 nan 8.290 nan 0.000 0.557 18 R N 1.049 121.477 120.500 -0.120 0.000 2.115 18 R HA 0.073 4.415 4.340 0.003 0.000 0.230 18 R C 2.376 178.647 176.300 -0.048 0.000 1.111 18 R CA 1.277 57.327 56.100 -0.083 0.000 0.976 18 R CB -0.372 29.908 30.300 -0.034 0.000 0.870 18 R HN 0.331 nan 8.270 nan 0.000 0.445 19 K N -0.316 120.093 120.400 0.015 0.000 2.097 19 K HA 0.011 4.333 4.320 0.003 0.000 0.205 19 K C 2.030 178.642 176.600 0.021 0.000 1.050 19 K CA 1.242 57.566 56.287 0.061 0.000 0.938 19 K CB -0.174 32.427 32.500 0.169 0.000 0.718 19 K HN 0.217 nan 8.250 nan 0.000 0.442 20 A N 1.507 124.293 122.820 -0.058 0.000 1.902 20 A HA -0.142 4.180 4.320 0.003 0.000 0.217 20 A C 2.112 179.631 177.584 -0.109 0.000 1.181 20 A CA 1.238 53.211 52.037 -0.107 0.000 0.623 20 A CB -0.490 18.312 19.000 -0.330 0.000 0.818 20 A HN 0.104 nan 8.150 nan 0.000 0.443 21 L N 0.013 121.146 121.223 -0.151 0.000 2.131 21 L HA -0.162 4.180 4.340 0.003 0.000 0.210 21 L C 1.876 178.711 176.870 -0.058 0.000 1.092 21 L CA 1.845 56.615 54.840 -0.117 0.000 0.759 21 L CB -0.529 41.448 42.059 -0.138 0.000 0.903 21 L HN 0.314 nan 8.230 nan 0.000 0.435 22 D N -0.565 119.812 120.400 -0.038 0.000 2.097 22 D HA -0.146 4.496 4.640 0.003 0.000 0.195 22 D C 2.328 178.630 176.300 0.004 0.000 0.989 22 D CA 1.383 55.375 54.000 -0.012 0.000 0.827 22 D CB -0.090 40.711 40.800 0.002 0.000 0.966 22 D HN 0.263 nan 8.370 nan 0.000 0.456 23 I N 1.093 121.671 120.570 0.014 0.000 2.315 23 I HA -0.213 3.959 4.170 0.003 0.000 0.248 23 I C 2.434 178.570 176.117 0.032 0.000 1.117 23 I CA 0.940 62.258 61.300 0.031 0.000 1.404 23 I CB -0.179 37.849 38.000 0.047 0.000 1.071 23 I HN -0.091 nan 8.210 nan 0.000 0.419 24 A N 0.408 123.239 122.820 0.018 0.000 1.883 24 A HA -0.268 4.054 4.320 0.003 0.000 0.217 24 A C 2.233 179.840 177.584 0.037 0.000 1.186 24 A CA 1.949 54.003 52.037 0.029 0.000 0.624 24 A CB -0.695 18.305 19.000 0.001 0.000 0.822 24 A HN 0.446 nan 8.150 nan 0.000 0.444 25 E N -0.498 119.711 120.200 0.015 0.000 2.097 25 E HA -0.225 4.127 4.350 0.003 0.000 0.196 25 E C 1.803 178.420 176.600 0.029 0.000 1.000 25 E CA 1.280 57.688 56.400 0.014 0.000 0.804 25 E CB -0.291 29.407 29.700 -0.004 0.000 0.740 25 E HN 0.751 nan 8.360 nan 0.000 0.454 26 N N 0.040 118.761 118.700 0.034 0.000 2.573 26 N HA -0.133 4.609 4.740 0.003 0.000 0.187 26 N C 1.068 176.625 175.510 0.079 0.000 1.107 26 N CA 0.271 53.348 53.050 0.044 0.000 0.918 26 N CB 0.297 38.806 38.487 0.036 0.000 0.966 26 N HN 0.074 nan 8.380 nan 0.000 0.448 27 E N -0.291 119.971 120.200 0.104 0.000 2.511 27 E HA 0.132 4.484 4.350 0.003 0.000 0.209 27 E C -0.271 176.465 176.600 0.228 0.000 0.986 27 E CA 0.206 56.722 56.400 0.193 0.000 0.974 27 E CB 0.623 30.428 29.700 0.175 0.000 1.030 27 E HN 0.418 nan 8.360 nan 0.000 0.490 28 M N 1.019 120.683 119.600 0.107 0.000 2.182 28 M HA 0.285 4.767 4.480 0.003 0.000 0.285 28 M C -2.196 174.078 176.300 -0.042 0.000 0.956 28 M CA -1.698 53.627 55.300 0.043 0.000 0.878 28 M CB 1.393 34.030 32.600 0.062 0.000 1.373 28 M HN -0.287 nan 8.290 nan 0.000 0.393 29 P HA -0.079 nan 4.420 nan 0.000 0.218 29 P C 1.604 178.709 177.300 -0.325 0.000 1.149 29 P CA 1.322 64.288 63.100 -0.223 0.000 0.817 29 P CB 0.172 31.724 31.700 -0.246 0.000 0.785 30 G N -0.013 108.460 108.800 -0.545 0.000 2.421 30 G HA2 -0.214 3.748 3.960 0.003 0.000 0.216 30 G HA3 -0.214 3.748 3.960 0.003 0.000 0.216 30 G C 1.524 176.381 174.900 -0.070 0.000 1.171 30 G CA 0.489 45.401 45.100 -0.313 0.000 0.775 30 G HN 0.216 nan 8.290 nan 0.000 0.543 31 L N -0.074 121.140 121.223 -0.016 0.000 2.056 31 L HA -0.057 4.285 4.340 0.003 0.000 0.207 31 L C 3.059 179.932 176.870 0.004 0.000 1.078 31 L CA 0.721 55.577 54.840 0.027 0.000 0.749 31 L CB -0.316 41.772 42.059 0.050 0.000 0.901 31 L HN 0.159 nan 8.230 nan 0.000 0.433 32 M N -0.577 119.009 119.600 -0.023 0.000 2.159 32 M HA -0.203 4.279 4.480 0.003 0.000 0.263 32 M C 2.302 178.584 176.300 -0.028 0.000 1.063 32 M CA 1.566 56.852 55.300 -0.024 0.000 1.110 32 M CB -1.298 31.284 32.600 -0.030 0.000 1.374 32 M HN 0.152 nan 8.290 nan 0.000 0.411 33 R N 0.021 120.493 120.500 -0.046 0.000 2.115 33 R HA -0.033 4.309 4.340 0.003 0.000 0.226 33 R C 1.996 178.286 176.300 -0.016 0.000 1.100 33 R CA 1.122 57.193 56.100 -0.048 0.000 0.980 33 R CB -0.071 30.188 30.300 -0.069 0.000 0.875 33 R HN 0.119 nan 8.270 nan 0.000 0.445 34 M N 0.137 119.765 119.600 0.047 0.000 2.159 34 M HA -0.070 4.412 4.480 0.003 0.000 0.263 34 M C 2.121 178.517 176.300 0.160 0.000 1.063 34 M CA 1.580 56.986 55.300 0.176 0.000 1.110 34 M CB -0.763 31.940 32.600 0.171 0.000 1.374 34 M HN 0.175 nan 8.290 nan 0.000 0.411 35 R N 0.004 120.543 120.500 0.066 0.000 2.066 35 R HA -0.121 4.221 4.340 0.003 0.000 0.232 35 R C 2.152 178.452 176.300 0.000 0.000 1.131 35 R CA 1.356 57.481 56.100 0.041 0.000 0.955 35 R CB -0.129 30.177 30.300 0.011 0.000 0.851 35 R HN 0.459 nan 8.270 nan 0.000 0.432 36 E N 0.028 120.208 120.200 -0.034 0.000 2.070 36 E HA -0.254 4.098 4.350 0.003 0.000 0.197 36 E C 1.978 178.504 176.600 -0.124 0.000 1.004 36 E CA 1.902 58.263 56.400 -0.066 0.000 0.805 36 E CB -0.036 29.622 29.700 -0.069 0.000 0.744 36 E HN 0.347 nan 8.360 nan 0.000 0.451 37 M N -1.053 118.409 119.600 -0.231 0.000 2.287 37 M HA -0.069 4.413 4.480 0.003 0.000 0.266 37 M C 1.084 177.053 176.300 -0.552 0.000 1.079 37 M CA 1.167 56.179 55.300 -0.480 0.000 1.146 37 M CB 0.150 32.268 32.600 -0.803 0.000 1.374 37 M HN 0.090 nan 8.290 nan 0.000 0.435 38 Y N -1.026 119.278 120.300 0.006 0.000 2.467 38 Y HA 0.303 4.855 4.550 0.003 0.000 0.250 38 Y C 2.316 178.219 175.900 0.006 0.000 1.155 38 Y CA -0.220 57.886 58.100 0.010 0.000 1.249 38 Y CB -0.364 38.105 38.460 0.015 0.000 1.146 38 Y HN 0.084 nan 8.280 nan 0.000 0.524 39 S N 0.512 116.267 115.700 0.091 0.000 2.370 39 S HA -0.251 4.221 4.470 0.003 0.000 0.226 39 S C 2.347 176.977 174.600 0.050 0.000 1.033 39 S CA 1.511 59.746 58.200 0.058 0.000 1.011 39 S CB -0.331 62.882 63.200 0.022 0.000 0.852 39 S HN 0.582 nan 8.310 nan 0.000 0.457 40 A N 1.294 124.137 122.820 0.038 0.000 1.854 40 A HA -0.035 4.287 4.320 0.003 0.000 0.214 40 A C 2.293 179.909 177.584 0.055 0.000 1.192 40 A CA 1.772 53.829 52.037 0.033 0.000 0.611 40 A CB -0.935 18.074 19.000 0.015 0.000 0.832 40 A HN 0.521 nan 8.150 nan 0.000 0.442 41 S N 0.170 115.919 115.700 0.082 0.000 2.399 41 S HA -0.077 4.395 4.470 0.003 0.000 0.231 41 S C 0.529 175.190 174.600 0.101 0.000 1.022 41 S CA 0.970 59.232 58.200 0.103 0.000 0.983 41 S CB -0.277 63.020 63.200 0.163 0.000 0.803 41 S HN 0.525 nan 8.310 nan 0.000 0.480 42 K N 0.239 120.704 120.400 0.108 0.000 3.257 42 K HA -0.120 4.202 4.320 0.003 0.000 0.270 42 K C -2.235 174.413 176.600 0.081 0.000 0.984 42 K CA 0.807 57.142 56.287 0.080 0.000 0.739 42 K CB -1.803 30.731 32.500 0.057 0.000 1.351 42 K HN 0.400 nan 8.250 nan 0.000 0.463 43 P HA -0.156 nan 4.420 nan 0.000 0.223 43 P C 1.043 178.418 177.300 0.125 0.000 1.144 43 P CA 1.020 64.154 63.100 0.056 0.000 0.783 43 P CB 0.151 31.811 31.700 -0.066 0.000 0.771 44 L N -0.928 120.326 121.223 0.051 0.000 2.653 44 L HA 0.146 4.488 4.340 0.003 0.000 0.231 44 L C 1.107 177.917 176.870 -0.100 0.000 1.153 44 L CA -0.534 54.272 54.840 -0.058 0.000 0.933 44 L CB -0.484 41.477 42.059 -0.162 0.000 1.175 44 L HN -0.053 nan 8.230 nan 0.000 0.473 45 K N 0.825 121.264 120.400 0.066 0.000 2.451 45 K HA 0.256 4.578 4.320 0.003 0.000 0.280 45 K C 1.065 177.757 176.600 0.153 0.000 1.020 45 K CA 1.018 57.343 56.287 0.065 0.000 1.008 45 K CB 0.602 33.154 32.500 0.087 0.000 0.917 45 K HN 0.145 nan 8.250 nan 0.000 0.478 46 G N 1.364 110.186 108.800 0.038 0.000 2.175 46 G HA2 -0.238 3.724 3.960 0.003 0.000 0.244 46 G HA3 -0.238 3.724 3.960 0.003 0.000 0.244 46 G C 0.153 174.946 174.900 -0.178 0.000 0.982 46 G CA -0.015 45.151 45.100 0.109 0.000 0.641 46 G HN 1.053 nan 8.290 nan 0.000 0.527 47 A N 0.243 122.663 122.820 -0.667 0.000 2.310 47 A HA 0.808 5.130 4.320 0.003 0.000 0.299 47 A C 0.555 177.698 177.584 -0.736 0.000 1.147 47 A CA -0.318 50.959 52.037 -1.267 0.000 0.818 47 A CB 0.512 18.579 19.000 -1.554 0.000 1.096 47 A HN 0.406 nan 8.150 nan 0.000 0.495 48 R N 2.623 122.639 120.500 -0.805 0.000 2.402 48 R HA 0.321 4.663 4.340 0.003 0.000 0.290 48 R C -1.354 174.430 176.300 -0.859 0.000 1.321 48 R CA -0.158 55.304 56.100 -1.064 0.000 1.283 48 R CB 0.844 30.221 30.300 -1.538 0.000 1.111 48 R HN 0.694 nan 8.270 nan 0.000 0.578 49 I N 2.216 122.553 120.570 -0.388 0.000 2.337 49 I HA 0.189 4.361 4.170 0.003 0.000 0.291 49 I C 0.595 176.770 176.117 0.097 0.000 1.046 49 I CA -0.166 61.042 61.300 -0.153 0.000 1.324 49 I CB 1.358 39.309 38.000 -0.082 0.000 1.409 49 I HN 0.450 nan 8.210 nan 0.000 0.494 50 A N 5.674 128.492 122.820 -0.004 0.000 2.269 50 A HA 0.693 5.015 4.320 0.003 0.000 0.302 50 A C 0.358 177.715 177.584 -0.378 0.000 1.266 50 A CA -0.333 51.671 52.037 -0.055 0.000 0.894 50 A CB 0.255 19.213 19.000 -0.070 0.000 1.147 50 A HN 0.817 nan 8.150 nan 0.000 0.537 51 G N -0.061 108.291 108.800 -0.746 0.000 2.416 51 G HA2 0.484 4.446 3.960 0.003 0.000 0.329 51 G HA3 0.484 4.446 3.960 0.003 0.000 0.329 51 G C -0.875 173.154 174.900 -1.452 0.000 1.173 51 G CA -0.360 43.786 45.100 -1.588 0.000 0.929 51 G HN 1.020 nan 8.290 nan 0.000 0.475 52 C N 3.890 122.605 119.300 -0.975 0.000 2.654 52 C HA 0.790 5.252 4.460 0.003 0.000 0.315 52 C C -0.685 174.094 174.990 -0.352 0.000 1.054 52 C CA -0.622 58.041 59.018 -0.590 0.000 1.419 52 C CB -1.559 25.957 27.740 -0.374 0.000 1.889 52 C HN 0.723 nan 8.230 nan 0.000 0.447 53 L N 6.134 127.259 121.223 -0.163 0.000 2.545 53 L HA 0.503 4.845 4.340 0.003 0.000 0.258 53 L C -0.405 176.618 176.870 0.255 0.000 0.942 53 L CA -0.406 54.505 54.840 0.117 0.000 0.855 53 L CB 1.640 43.925 42.059 0.377 0.000 1.374 53 L HN 0.657 nan 8.230 nan 0.000 0.411 54 H N 3.790 122.999 119.070 0.231 0.000 3.209 54 H HA -0.122 4.436 4.556 0.003 0.000 0.297 54 H C -0.021 175.435 175.328 0.213 0.000 0.936 54 H CA 0.359 56.527 56.048 0.201 0.000 1.392 54 H CB 0.438 30.289 29.762 0.149 0.000 1.349 54 H HN 0.403 nan 8.280 nan 0.000 0.568 55 M N 4.590 124.352 119.600 0.271 0.000 2.664 55 M HA 0.084 4.566 4.480 0.003 0.000 0.332 55 M C -0.198 176.167 176.300 0.108 0.000 1.354 55 M CA -0.235 55.160 55.300 0.159 0.000 1.399 55 M CB -0.429 32.268 32.600 0.161 0.000 1.224 55 M HN 0.672 nan 8.290 nan 0.000 0.479 56 T N -0.478 114.126 114.554 0.083 0.000 2.905 56 T HA 0.516 4.868 4.350 0.003 0.000 0.283 56 T C 0.998 175.682 174.700 -0.026 0.000 1.031 56 T CA -0.916 61.222 62.100 0.063 0.000 1.002 56 T CB 0.777 69.709 68.868 0.107 0.000 1.200 56 T HN 0.142 nan 8.240 nan 0.000 0.560 57 V N 1.128 121.012 119.914 -0.050 0.000 2.332 57 V HA -0.139 3.983 4.120 0.003 0.000 0.248 57 V C 2.678 178.741 176.094 -0.051 0.000 1.055 57 V CA 2.217 64.442 62.300 -0.124 0.000 1.038 57 V CB -1.155 30.587 31.823 -0.134 0.000 0.651 57 V HN 0.870 nan 8.190 nan 0.000 0.450 58 E N -0.103 120.134 120.200 0.061 0.000 2.106 58 E HA -0.143 4.209 4.350 0.003 0.000 0.192 58 E C 2.251 178.957 176.600 0.177 0.000 0.984 58 E CA 1.601 58.119 56.400 0.198 0.000 0.806 58 E CB -0.628 29.257 29.700 0.309 0.000 0.750 58 E HN 0.503 nan 8.360 nan 0.000 0.458 59 T N 0.241 114.825 114.554 0.049 0.000 2.962 59 T HA -0.026 4.326 4.350 0.003 0.000 0.270 59 T C 1.763 176.165 174.700 -0.496 0.000 1.088 59 T CA 0.925 62.819 62.100 -0.344 0.000 1.127 59 T CB -0.146 68.599 68.868 -0.205 0.000 0.883 59 T HN 0.270 nan 8.240 nan 0.000 0.493 60 A N 0.815 123.449 122.820 -0.311 0.000 1.897 60 A HA 0.037 4.359 4.320 0.003 0.000 0.215 60 A C 2.475 179.889 177.584 -0.284 0.000 1.181 60 A CA 0.886 52.727 52.037 -0.326 0.000 0.620 60 A CB -0.741 18.111 19.000 -0.246 0.000 0.821 60 A HN 0.354 nan 8.150 nan 0.000 0.443 61 V N 0.024 119.823 119.914 -0.192 0.000 2.515 61 V HA -0.202 3.920 4.120 0.003 0.000 0.250 61 V C 2.480 178.468 176.094 -0.177 0.000 1.058 61 V CA 1.815 64.035 62.300 -0.132 0.000 1.064 61 V CB -0.725 31.076 31.823 -0.037 0.000 0.675 61 V HN 0.614 nan 8.190 nan 0.000 0.461 62 L N 0.200 121.246 121.223 -0.295 0.000 2.027 62 L HA -0.099 4.243 4.340 0.003 0.000 0.206 62 L C 2.182 178.811 176.870 -0.401 0.000 1.074 62 L CA 1.886 56.488 54.840 -0.397 0.000 0.745 62 L CB -0.540 41.019 42.059 -0.834 0.000 0.898 62 L HN 0.205 nan 8.230 nan 0.000 0.433 63 I N -0.101 120.123 120.570 -0.577 0.000 2.163 63 I HA -0.309 3.863 4.170 0.003 0.000 0.243 63 I C 2.412 178.366 176.117 -0.273 0.000 1.085 63 I CA 1.751 62.726 61.300 -0.540 0.000 1.347 63 I CB -0.494 37.099 38.000 -0.678 0.000 1.044 63 I HN 0.376 nan 8.210 nan 0.000 0.408 64 E N -0.040 120.020 120.200 -0.233 0.000 2.268 64 E HA -0.151 4.201 4.350 0.003 0.000 0.195 64 E C 2.090 178.629 176.600 -0.101 0.000 0.995 64 E CA 1.485 57.799 56.400 -0.143 0.000 0.836 64 E CB -0.130 29.492 29.700 -0.129 0.000 0.763 64 E HN 0.531 nan 8.360 nan 0.000 0.491 65 T N 1.508 115.997 114.554 -0.108 0.000 2.851 65 T HA -0.022 4.330 4.350 0.003 0.000 0.262 65 T C 2.015 176.685 174.700 -0.049 0.000 1.043 65 T CA 0.479 62.544 62.100 -0.059 0.000 1.140 65 T CB -0.060 68.780 68.868 -0.046 0.000 0.872 65 T HN 0.089 nan 8.240 nan 0.000 0.446 66 L N 0.875 122.052 121.223 -0.076 0.000 2.083 66 L HA -0.080 4.262 4.340 0.003 0.000 0.209 66 L C 2.601 179.441 176.870 -0.050 0.000 1.083 66 L CA 0.909 55.714 54.840 -0.058 0.000 0.752 66 L CB -0.716 41.314 42.059 -0.049 0.000 0.899 66 L HN 0.155 nan 8.230 nan 0.000 0.433 67 V N 0.055 119.938 119.914 -0.051 0.000 2.379 67 V HA -0.207 3.915 4.120 0.003 0.000 0.245 67 V C 2.705 178.785 176.094 -0.023 0.000 1.044 67 V CA 1.620 63.900 62.300 -0.035 0.000 1.036 67 V CB -0.708 31.092 31.823 -0.038 0.000 0.664 67 V HN 0.464 nan 8.190 nan 0.000 0.453 68 A N -0.507 122.300 122.820 -0.022 0.000 2.070 68 A HA -0.088 4.234 4.320 0.003 0.000 0.220 68 A C 1.798 179.392 177.584 0.016 0.000 1.159 68 A CA 1.337 53.371 52.037 -0.003 0.000 0.656 68 A CB -0.364 18.635 19.000 -0.003 0.000 0.800 68 A HN 0.449 nan 8.150 nan 0.000 0.453 69 L N -1.024 120.206 121.223 0.012 0.000 2.629 69 L HA 0.314 4.656 4.340 0.003 0.000 0.230 69 L C 1.588 178.462 176.870 0.007 0.000 1.151 69 L CA 0.948 55.806 54.840 0.029 0.000 0.924 69 L CB -0.289 41.780 42.059 0.017 0.000 1.137 69 L HN 0.557 nan 8.230 nan 0.000 0.457 70 G N -1.367 107.430 108.800 -0.004 0.000 2.157 70 G HA2 -0.223 3.739 3.960 0.003 0.000 0.248 70 G HA3 -0.223 3.739 3.960 0.003 0.000 0.248 70 G C 0.567 175.434 174.900 -0.054 0.000 0.979 70 G CA 0.137 45.230 45.100 -0.012 0.000 0.650 70 G HN 0.650 nan 8.290 nan 0.000 0.529 71 A N -0.408 122.362 122.820 -0.082 0.000 2.287 71 A HA 0.732 5.054 4.320 0.003 0.000 0.273 71 A C 0.275 177.817 177.584 -0.071 0.000 1.091 71 A CA 0.050 52.002 52.037 -0.141 0.000 0.817 71 A CB 0.604 19.511 19.000 -0.156 0.000 1.069 71 A HN 0.395 nan 8.150 nan 0.000 0.492 72 E N -0.304 119.849 120.200 -0.079 0.000 2.191 72 E HA 0.473 4.825 4.350 0.003 0.000 0.263 72 E C -1.187 175.559 176.600 0.244 0.000 0.881 72 E CA -0.484 55.962 56.400 0.077 0.000 0.757 72 E CB 1.832 31.578 29.700 0.077 0.000 1.147 72 E HN 0.644 nan 8.360 nan 0.000 0.414 73 V N 1.571 121.669 119.914 0.306 0.000 3.001 73 V HA 0.719 4.841 4.120 0.003 0.000 0.314 73 V C -1.207 175.045 176.094 0.263 0.000 1.099 73 V CA -0.817 61.715 62.300 0.387 0.000 0.989 73 V CB 2.122 34.147 31.823 0.335 0.000 1.040 73 V HN 0.631 nan 8.190 nan 0.000 0.434 74 R N 3.716 124.337 120.500 0.203 0.000 2.502 74 R HA 0.397 4.739 4.340 0.003 0.000 0.298 74 R C -1.320 175.086 176.300 0.176 0.000 1.018 74 R CA -0.401 55.730 56.100 0.052 0.000 0.899 74 R CB 1.941 32.027 30.300 -0.357 0.000 1.181 74 R HN 0.886 nan 8.270 nan 0.000 0.444 75 W N 1.702 123.025 121.300 0.039 0.000 2.481 75 W HA 0.513 5.175 4.660 0.003 0.000 0.369 75 W C -0.108 176.441 176.519 0.049 0.000 1.235 75 W CA -0.112 57.241 57.345 0.012 0.000 1.344 75 W CB 2.233 31.683 29.460 -0.016 0.000 1.360 75 W HN 0.607 nan 8.180 nan 0.000 0.658 76 S N 0.536 116.259 115.700 0.037 0.000 2.586 76 S HA 0.249 4.721 4.470 0.003 0.000 0.277 76 S C -1.096 173.500 174.600 -0.006 0.000 1.131 76 S CA -0.799 57.406 58.200 0.008 0.000 0.848 76 S CB 1.440 64.517 63.200 -0.204 0.000 1.091 76 S HN 0.347 nan 8.310 nan 0.000 0.453 77 S N -0.316 115.396 115.700 0.020 0.000 2.632 77 S HA 0.466 4.938 4.470 0.003 0.000 0.267 77 S C 1.189 175.761 174.600 -0.045 0.000 1.276 77 S CA -0.170 58.057 58.200 0.044 0.000 0.998 77 S CB 0.276 63.533 63.200 0.096 0.000 0.953 77 S HN 1.514 nan 8.310 nan 0.000 0.547 78 C N 2.001 121.263 119.300 -0.063 0.000 2.974 78 C HA 0.547 5.009 4.460 0.003 0.000 0.282 78 C C 0.399 175.511 174.990 0.204 0.000 1.292 78 C CA -0.965 58.096 59.018 0.072 0.000 1.710 78 C CB -1.877 25.790 27.740 -0.122 0.000 2.036 78 C HN 0.689 nan 8.230 nan 0.000 0.629 79 N N 1.122 119.923 118.700 0.169 0.000 2.287 79 N HA 0.377 5.119 4.740 0.003 0.000 0.289 79 N C 0.521 176.070 175.510 0.065 0.000 1.066 79 N CA -0.327 52.773 53.050 0.084 0.000 0.841 79 N CB 1.828 40.445 38.487 0.216 0.000 1.599 79 N HN 0.429 nan 8.380 nan 0.000 0.476 80 I N -0.824 119.643 120.570 -0.171 0.000 3.111 80 I HA 0.088 4.260 4.170 0.003 0.000 0.272 80 I C -0.049 176.026 176.117 -0.069 0.000 1.268 80 I CA 0.875 62.044 61.300 -0.217 0.000 1.467 80 I CB -0.126 37.605 38.000 -0.449 0.000 1.087 80 I HN 0.230 nan 8.210 nan 0.000 0.467 81 F N 1.270 121.260 119.950 0.068 0.000 2.752 81 F HA 0.191 4.720 4.527 0.003 0.000 0.310 81 F C 2.676 178.546 175.800 0.116 0.000 1.097 81 F CA 0.066 58.119 58.000 0.088 0.000 1.238 81 F CB -0.534 38.517 39.000 0.086 0.000 1.061 81 F HN 0.149 nan 8.300 nan 0.000 0.591 82 S N -0.987 114.910 115.700 0.329 0.000 2.481 82 S HA -0.041 4.431 4.470 0.003 0.000 0.231 82 S C 0.980 175.728 174.600 0.246 0.000 0.996 82 S CA 0.372 58.752 58.200 0.299 0.000 0.942 82 S CB -1.127 62.360 63.200 0.479 0.000 0.768 82 S HN 0.132 nan 8.310 nan 0.000 0.520 83 T N 2.576 117.262 114.554 0.220 0.000 2.940 83 T HA 0.171 4.523 4.350 0.003 0.000 0.309 83 T C -0.267 174.540 174.700 0.179 0.000 1.056 83 T CA 0.189 62.403 62.100 0.191 0.000 1.137 83 T CB 0.694 69.665 68.868 0.170 0.000 0.976 83 T HN 0.394 nan 8.240 nan 0.000 0.547 84 Q N 1.640 121.538 119.800 0.164 0.000 2.425 84 Q HA 0.174 4.516 4.340 0.003 0.000 0.254 84 Q C 0.353 176.476 176.000 0.205 0.000 1.032 84 Q CA -0.488 55.420 55.803 0.174 0.000 0.798 84 Q CB 0.898 29.753 28.738 0.195 0.000 1.210 84 Q HN 0.531 nan 8.270 nan 0.000 0.491 85 D N 1.054 121.566 120.400 0.187 0.000 2.158 85 D HA -0.221 4.421 4.640 0.003 0.000 0.197 85 D C 1.590 177.998 176.300 0.180 0.000 0.995 85 D CA 1.440 55.553 54.000 0.187 0.000 0.846 85 D CB 0.234 41.145 40.800 0.185 0.000 0.941 85 D HN 0.683 nan 8.370 nan 0.000 0.456 86 H N 0.190 119.191 119.070 -0.114 0.000 2.423 86 H HA 0.190 4.748 4.556 0.003 0.000 0.297 86 H C 1.855 177.058 175.328 -0.208 0.000 1.075 86 H CA 1.222 57.148 56.048 -0.203 0.000 1.342 86 H CB -0.855 28.543 29.762 -0.606 0.000 1.395 86 H HN 0.068 nan 8.280 nan 0.000 0.530 87 A N 1.629 124.285 122.820 -0.274 0.000 1.897 87 A HA 0.139 4.461 4.320 0.003 0.000 0.215 87 A C 2.751 180.231 177.584 -0.173 0.000 1.181 87 A CA 1.813 53.639 52.037 -0.352 0.000 0.620 87 A CB -1.054 17.776 19.000 -0.283 0.000 0.821 87 A HN 0.599 nan 8.150 nan 0.000 0.443 88 A N -0.064 122.720 122.820 -0.060 0.000 1.933 88 A HA 0.185 4.507 4.320 0.003 0.000 0.218 88 A C 2.480 180.007 177.584 -0.094 0.000 1.175 88 A CA 1.970 53.982 52.037 -0.042 0.000 0.628 88 A CB -0.948 18.091 19.000 0.065 0.000 0.814 88 A HN 0.997 nan 8.150 nan 0.000 0.444 89 A N -0.034 122.748 122.820 -0.064 0.000 1.902 89 A HA 0.149 4.471 4.320 0.003 0.000 0.217 89 A C 2.514 180.009 177.584 -0.149 0.000 1.181 89 A CA 2.110 54.090 52.037 -0.095 0.000 0.623 89 A CB -1.046 17.950 19.000 -0.007 0.000 0.818 89 A HN 1.056 nan 8.150 nan 0.000 0.443 90 A N -0.162 122.574 122.820 -0.140 0.000 1.902 90 A HA -0.080 4.242 4.320 0.003 0.000 0.217 90 A C 2.026 179.508 177.584 -0.170 0.000 1.181 90 A CA 1.693 53.642 52.037 -0.147 0.000 0.623 90 A CB -0.477 18.421 19.000 -0.170 0.000 0.818 90 A HN 0.399 nan 8.150 nan 0.000 0.443 91 I N -0.107 120.348 120.570 -0.191 0.000 2.202 91 I HA -0.209 3.963 4.170 0.003 0.000 0.242 91 I C 2.956 178.934 176.117 -0.231 0.000 1.091 91 I CA 1.340 62.522 61.300 -0.197 0.000 1.368 91 I CB -1.593 36.286 38.000 -0.202 0.000 1.058 91 I HN 0.366 nan 8.210 nan 0.000 0.410 92 A N 0.855 123.479 122.820 -0.327 0.000 1.858 92 A HA -0.274 4.048 4.320 0.003 0.000 0.216 92 A C 2.383 179.656 177.584 -0.519 0.000 1.190 92 A CA 2.178 53.856 52.037 -0.598 0.000 0.617 92 A CB -0.680 17.718 19.000 -1.003 0.000 0.827 92 A HN 0.410 nan 8.150 nan 0.000 0.443 93 K N -0.055 120.125 120.400 -0.367 0.000 2.360 93 K HA 0.055 4.377 4.320 0.003 0.000 0.201 93 K C 1.530 178.051 176.600 -0.133 0.000 1.046 93 K CA 1.167 57.330 56.287 -0.208 0.000 0.945 93 K CB -0.284 32.137 32.500 -0.131 0.000 0.750 93 K HN 0.343 nan 8.250 nan 0.000 0.464 94 A N -0.063 122.671 122.820 -0.143 0.000 2.238 94 A HA 0.255 4.577 4.320 0.003 0.000 0.208 94 A C 1.450 178.989 177.584 -0.074 0.000 1.177 94 A CA 0.606 52.585 52.037 -0.097 0.000 0.804 94 A CB -0.422 18.515 19.000 -0.104 0.000 0.823 94 A HN 0.560 nan 8.150 nan 0.000 0.482 95 G N -1.212 107.538 108.800 -0.083 0.000 2.176 95 G HA2 -0.198 3.764 3.960 0.003 0.000 0.232 95 G HA3 -0.198 3.764 3.960 0.003 0.000 0.232 95 G C 0.062 174.945 174.900 -0.028 0.000 0.986 95 G CA 0.103 45.183 45.100 -0.033 0.000 0.643 95 G HN 0.419 nan 8.290 nan 0.000 0.522 96 I N 3.226 123.756 120.570 -0.067 0.000 2.352 96 I HA 0.317 4.489 4.170 0.003 0.000 0.290 96 I C -1.739 174.351 176.117 -0.045 0.000 1.036 96 I CA -2.334 58.942 61.300 -0.041 0.000 1.336 96 I CB 1.335 39.295 38.000 -0.065 0.000 1.407 96 I HN -0.122 nan 8.210 nan 0.000 0.497 97 P HA 0.030 nan 4.420 nan 0.000 0.271 97 P C -0.516 176.785 177.300 0.002 0.000 1.380 97 P CA 0.148 63.255 63.100 0.012 0.000 0.992 97 P CB 0.752 32.562 31.700 0.184 0.000 1.230 98 V N 5.455 125.259 119.914 -0.184 0.000 2.459 98 V HA 0.526 4.648 4.120 0.003 0.000 0.295 98 V C -1.157 174.804 176.094 -0.222 0.000 1.029 98 V CA -0.835 61.451 62.300 -0.023 0.000 0.874 98 V CB 0.687 32.503 31.823 -0.011 0.000 0.985 98 V HN 0.212 nan 8.190 nan 0.000 0.438 99 F N 6.468 126.529 119.950 0.185 0.000 2.453 99 F HA 0.853 5.382 4.527 0.003 0.000 0.358 99 F C 0.327 176.268 175.800 0.235 0.000 1.129 99 F CA 0.106 58.260 58.000 0.257 0.000 1.200 99 F CB 1.339 40.409 39.000 0.117 0.000 1.431 99 F HN 0.803 nan 8.300 nan 0.000 0.503 100 A N 2.260 125.318 122.820 0.397 0.000 2.605 100 A HA 0.816 5.138 4.320 0.003 0.000 0.294 100 A C -2.169 175.652 177.584 0.396 0.000 1.062 100 A CA -0.773 51.409 52.037 0.241 0.000 0.682 100 A CB 1.227 20.321 19.000 0.157 0.000 1.278 100 A HN 0.713 nan 8.150 nan 0.000 0.410 101 W N 0.847 122.263 121.300 0.193 0.000 3.153 101 W HA 0.679 5.341 4.660 0.003 0.000 0.316 101 W C -1.025 175.610 176.519 0.194 0.000 1.255 101 W CA -0.724 56.724 57.345 0.172 0.000 1.192 101 W CB 0.740 30.294 29.460 0.156 0.000 1.400 101 W HN 0.846 nan 8.180 nan 0.000 0.568 102 K N 1.704 122.320 120.400 0.360 0.000 2.326 102 K HA 0.460 4.782 4.320 0.003 0.000 0.275 102 K C 0.963 177.809 176.600 0.409 0.000 1.018 102 K CA 0.832 57.298 56.287 0.300 0.000 0.962 102 K CB 0.438 33.101 32.500 0.271 0.000 0.953 102 K HN 1.609 nan 8.250 nan 0.000 0.475 103 G N 2.568 111.613 108.800 0.409 0.000 2.204 103 G HA2 -0.238 3.724 3.960 0.003 0.000 0.244 103 G HA3 -0.238 3.724 3.960 0.003 0.000 0.244 103 G C -0.441 174.698 174.900 0.397 0.000 1.062 103 G CA 0.327 45.724 45.100 0.494 0.000 0.798 103 G HN 0.722 nan 8.290 nan 0.000 0.496 104 E N -0.013 120.222 120.200 0.059 0.000 2.405 104 E HA 0.560 4.912 4.350 0.003 0.000 0.253 104 E C 0.934 177.593 176.600 0.098 0.000 1.257 104 E CA 0.102 56.506 56.400 0.007 0.000 0.960 104 E CB 0.497 29.882 29.700 -0.525 0.000 1.077 104 E HN 0.482 nan 8.360 nan 0.000 0.512 105 T N -2.044 112.597 114.554 0.144 0.000 2.918 105 T HA 0.141 4.493 4.350 0.003 0.000 0.286 105 T C 0.445 175.187 174.700 0.070 0.000 1.026 105 T CA -0.899 61.261 62.100 0.101 0.000 1.031 105 T CB 1.285 70.235 68.868 0.137 0.000 1.046 105 T HN 0.217 nan 8.240 nan 0.000 0.479 106 D N 1.173 121.580 120.400 0.012 0.000 2.254 106 D HA -0.128 4.514 4.640 0.003 0.000 0.201 106 D C 1.552 177.917 176.300 0.108 0.000 0.998 106 D CA 1.481 55.484 54.000 0.006 0.000 0.885 106 D CB 0.136 40.913 40.800 -0.037 0.000 0.915 106 D HN 0.711 nan 8.370 nan 0.000 0.460 107 E N 0.581 120.849 120.200 0.112 0.000 2.033 107 E HA -0.097 4.255 4.350 0.003 0.000 0.189 107 E C 2.096 178.816 176.600 0.200 0.000 0.979 107 E CA 0.782 57.264 56.400 0.137 0.000 0.802 107 E CB -0.160 29.604 29.700 0.106 0.000 0.763 107 E HN 0.465 nan 8.360 nan 0.000 0.449 108 E N -0.082 120.248 120.200 0.216 0.000 2.153 108 E HA -0.238 4.114 4.350 0.003 0.000 0.194 108 E C 1.900 178.647 176.600 0.246 0.000 0.988 108 E CA 0.946 57.524 56.400 0.296 0.000 0.811 108 E CB -0.446 29.502 29.700 0.414 0.000 0.746 108 E HN 0.312 nan 8.360 nan 0.000 0.466 109 Y N 2.200 122.506 120.300 0.008 0.000 2.053 109 Y HA -0.262 4.290 4.550 0.004 0.000 0.277 109 Y C 2.238 178.141 175.900 0.005 0.000 1.159 109 Y CA 1.633 59.697 58.100 -0.061 0.000 1.125 109 Y CB -0.338 38.064 38.460 -0.096 0.000 0.969 109 Y HN 0.003 nan 8.280 nan 0.000 0.492 110 L N -0.852 120.458 121.223 0.144 0.000 2.131 110 L HA -0.238 4.104 4.340 0.003 0.000 0.210 110 L C 2.276 179.151 176.870 0.009 0.000 1.092 110 L CA 2.032 56.896 54.840 0.040 0.000 0.759 110 L CB -0.660 41.476 42.059 0.130 0.000 0.903 110 L HN 0.643 nan 8.230 nan 0.000 0.435 111 W N 0.185 121.459 121.300 -0.044 0.000 2.358 111 W HA -0.248 4.414 4.660 0.003 0.000 0.303 111 W C 2.624 179.078 176.519 -0.107 0.000 1.208 111 W CA 1.873 59.198 57.345 -0.034 0.000 1.274 111 W CB -0.557 28.934 29.460 0.052 0.000 1.138 111 W HN 0.159 nan 8.180 nan 0.000 0.515 112 C N 0.408 119.697 119.300 -0.017 0.000 2.413 112 C HA -0.216 4.246 4.460 0.003 0.000 0.276 112 C C 2.711 177.421 174.990 -0.465 0.000 1.236 112 C CA 1.347 60.223 59.018 -0.237 0.000 1.735 112 C CB -1.503 26.219 27.740 -0.030 0.000 2.031 112 C HN 0.373 nan 8.230 nan 0.000 0.474 113 I N 0.773 121.078 120.570 -0.441 0.000 2.179 113 I HA -0.195 3.977 4.170 0.003 0.000 0.242 113 I C 2.558 178.405 176.117 -0.450 0.000 1.088 113 I CA 1.455 62.491 61.300 -0.441 0.000 1.357 113 I CB -0.680 37.074 38.000 -0.410 0.000 1.051 113 I HN 0.398 nan 8.210 nan 0.000 0.409 114 E N 0.563 120.502 120.200 -0.436 0.000 2.265 114 E HA -0.215 4.137 4.350 0.003 0.000 0.196 114 E C 2.105 178.390 176.600 -0.526 0.000 0.996 114 E CA 0.841 56.996 56.400 -0.408 0.000 0.832 114 E CB -0.177 29.354 29.700 -0.282 0.000 0.756 114 E HN 0.541 nan 8.360 nan 0.000 0.491 115 Q N -0.279 119.032 119.800 -0.815 0.000 2.230 115 Q HA -0.067 4.275 4.340 0.003 0.000 0.202 115 Q C 2.146 177.635 176.000 -0.852 0.000 0.963 115 Q CA 1.536 56.687 55.803 -1.087 0.000 0.866 115 Q CB -0.299 27.267 28.738 -1.954 0.000 0.931 115 Q HN 0.422 nan 8.270 nan 0.000 0.452 116 T N -2.601 111.575 114.554 -0.630 0.000 3.081 116 T HA 0.120 4.472 4.350 0.003 0.000 0.255 116 T C 1.866 176.360 174.700 -0.343 0.000 1.113 116 T CA 0.000 61.825 62.100 -0.459 0.000 1.082 116 T CB -0.154 68.512 68.868 -0.337 0.000 0.939 116 T HN 0.122 nan 8.240 nan 0.000 0.506 117 L N -0.017 121.000 121.223 -0.343 0.000 2.201 117 L HA 0.088 4.430 4.340 0.003 0.000 0.212 117 L C 1.025 177.675 176.870 -0.366 0.000 1.105 117 L CA 0.901 55.536 54.840 -0.341 0.000 0.775 117 L CB -0.618 41.166 42.059 -0.460 0.000 0.913 117 L HN 0.407 nan 8.230 nan 0.000 0.440 118 H N -0.851 118.166 119.070 -0.088 0.000 2.505 118 H HA 0.390 4.948 4.556 0.003 0.000 0.338 118 H C -0.852 174.447 175.328 -0.048 0.000 1.057 118 H CA -0.644 55.418 56.048 0.023 0.000 1.202 118 H CB 1.536 31.279 29.762 -0.031 0.000 1.466 118 H HN -0.179 nan 8.280 nan 0.000 0.499 119 F N 1.946 121.925 119.950 0.048 0.000 2.457 119 F HA 0.171 4.700 4.527 0.003 0.000 0.330 119 F C 1.958 177.785 175.800 0.044 0.000 1.069 119 F CA -1.023 56.994 58.000 0.028 0.000 1.009 119 F CB 0.921 39.916 39.000 -0.007 0.000 1.276 119 F HN 0.354 nan 8.300 nan 0.000 0.492 120 K N 0.270 120.798 120.400 0.214 0.000 2.034 120 K HA -0.203 4.119 4.320 0.003 0.000 0.214 120 K C 0.222 176.895 176.600 0.122 0.000 1.051 120 K CA 2.148 58.514 56.287 0.131 0.000 0.931 120 K CB -0.849 31.718 32.500 0.111 0.000 0.715 120 K HN 0.638 nan 8.250 nan 0.000 0.446 121 D N 0.105 120.586 120.400 0.135 0.000 2.491 121 D HA 0.380 5.022 4.640 0.003 0.000 0.228 121 D C 0.636 176.989 176.300 0.089 0.000 1.183 121 D CA 0.031 54.086 54.000 0.091 0.000 0.827 121 D CB 0.595 41.433 40.800 0.064 0.000 0.989 121 D HN 0.456 nan 8.370 nan 0.000 0.494 122 G N 0.278 109.159 108.800 0.135 0.000 2.369 122 G HA2 0.154 4.116 3.960 0.003 0.000 0.307 122 G HA3 0.154 4.116 3.960 0.003 0.000 0.307 122 G C -3.255 171.757 174.900 0.186 0.000 1.327 122 G CA -1.102 44.075 45.100 0.129 0.000 0.963 122 G HN -0.028 nan 8.290 nan 0.000 0.590 123 P HA 0.457 nan 4.420 nan 0.000 0.277 123 P C 0.667 177.933 177.300 -0.057 0.000 1.271 123 P CA -0.574 62.565 63.100 0.064 0.000 0.795 123 P CB 0.574 32.264 31.700 -0.017 0.000 1.101 124 L N -0.322 120.854 121.223 -0.078 0.000 2.490 124 L HA 0.229 4.571 4.340 0.003 0.000 0.274 124 L C 0.673 177.404 176.870 -0.231 0.000 1.201 124 L CA -0.099 54.591 54.840 -0.249 0.000 0.869 124 L CB -0.464 41.555 42.059 -0.067 0.000 1.123 124 L HN 0.317 nan 8.230 nan 0.000 0.484 125 N N 2.715 121.230 118.700 -0.308 0.000 2.200 125 N HA 0.293 5.035 4.740 0.003 0.000 0.224 125 N C -0.546 174.890 175.510 -0.123 0.000 1.179 125 N CA -0.234 52.729 53.050 -0.145 0.000 0.877 125 N CB 0.669 39.115 38.487 -0.068 0.000 1.072 125 N HN 0.576 nan 8.380 nan 0.000 0.519 126 M N 0.702 120.180 119.600 -0.204 0.000 2.471 126 M HA 0.444 4.926 4.480 0.003 0.000 0.284 126 M C -1.641 174.567 176.300 -0.154 0.000 1.203 126 M CA -0.427 54.775 55.300 -0.163 0.000 0.915 126 M CB 2.443 34.884 32.600 -0.264 0.000 1.734 126 M HN -0.072 nan 8.290 nan 0.000 0.485 127 I N 2.681 123.179 120.570 -0.120 0.000 2.545 127 I HA 0.526 4.698 4.170 0.003 0.000 0.292 127 I C -1.026 175.007 176.117 -0.141 0.000 1.040 127 I CA -0.769 60.447 61.300 -0.140 0.000 1.068 127 I CB 2.565 40.500 38.000 -0.109 0.000 1.251 127 I HN 0.557 nan 8.210 nan 0.000 0.424 128 L N 6.009 127.112 121.223 -0.201 0.000 2.417 128 L HA 0.478 4.820 4.340 0.003 0.000 0.259 128 L C -1.274 175.462 176.870 -0.223 0.000 1.023 128 L CA -0.241 54.500 54.840 -0.164 0.000 0.901 128 L CB 0.695 42.678 42.059 -0.125 0.000 1.227 128 L HN 0.500 nan 8.230 nan 0.000 0.454 129 D N 2.136 122.451 120.400 -0.142 0.000 2.272 129 D HA 0.356 4.998 4.640 0.003 0.000 0.247 129 D C -1.301 174.961 176.300 -0.063 0.000 0.990 129 D CA -0.006 53.915 54.000 -0.132 0.000 0.931 129 D CB 2.171 42.903 40.800 -0.112 0.000 1.195 129 D HN 0.392 nan 8.370 nan 0.000 0.477 130 D N 0.593 120.960 120.400 -0.055 0.000 2.336 130 D HA 0.425 5.067 4.640 0.003 0.000 0.248 130 D C 0.530 176.826 176.300 -0.006 0.000 1.326 130 D CA -0.242 53.737 54.000 -0.035 0.000 0.973 130 D CB 0.244 41.049 40.800 0.009 0.000 1.255 130 D HN 0.572 nan 8.370 nan 0.000 0.558 131 G N 1.888 110.709 108.800 0.035 0.000 2.284 131 G HA2 -0.030 3.932 3.960 0.003 0.000 0.201 131 G HA3 -0.030 3.932 3.960 0.003 0.000 0.201 131 G C 1.076 176.060 174.900 0.141 0.000 0.998 131 G CA 0.451 45.690 45.100 0.231 0.000 0.651 131 G HN 1.523 nan 8.290 nan 0.000 0.489 132 G N -0.089 108.745 108.800 0.056 0.000 2.159 132 G HA2 -0.283 3.679 3.960 0.003 0.000 0.256 132 G HA3 -0.283 3.679 3.960 0.003 0.000 0.256 132 G C 0.762 175.678 174.900 0.026 0.000 0.977 132 G CA 1.204 46.317 45.100 0.020 0.000 0.652 132 G HN 0.623 nan 8.290 nan 0.000 0.531 133 D N -0.079 120.356 120.400 0.060 0.000 2.117 133 D HA 0.002 4.644 4.640 0.003 0.000 0.198 133 D C 2.523 178.806 176.300 -0.029 0.000 0.982 133 D CA 0.987 55.021 54.000 0.056 0.000 0.828 133 D CB -0.117 40.765 40.800 0.136 0.000 0.967 133 D HN 0.450 nan 8.370 nan 0.000 0.464 134 L N 0.672 121.843 121.223 -0.086 0.000 2.027 134 L HA -0.167 4.175 4.340 0.003 0.000 0.206 134 L C 2.559 179.371 176.870 -0.097 0.000 1.074 134 L CA 1.779 56.534 54.840 -0.142 0.000 0.745 134 L CB -0.484 41.456 42.059 -0.199 0.000 0.898 134 L HN 0.154 nan 8.230 nan 0.000 0.433 135 T N -2.837 111.669 114.554 -0.079 0.000 2.821 135 T HA -0.200 4.152 4.350 0.003 0.000 0.267 135 T C 1.456 176.132 174.700 -0.040 0.000 1.046 135 T CA 1.969 64.035 62.100 -0.056 0.000 1.139 135 T CB -0.447 68.344 68.868 -0.129 0.000 0.871 135 T HN 0.378 nan 8.240 nan 0.000 0.454 136 N N 0.102 118.772 118.700 -0.049 0.000 2.354 136 N HA 0.159 4.901 4.740 0.003 0.000 0.179 136 N C 1.655 177.190 175.510 0.041 0.000 1.021 136 N CA 0.719 53.761 53.050 -0.013 0.000 0.887 136 N CB -0.189 38.293 38.487 -0.008 0.000 0.974 136 N HN 0.311 nan 8.380 nan 0.000 0.437 137 L N 0.662 121.889 121.223 0.008 0.000 1.988 137 L HA -0.073 4.269 4.340 0.003 0.000 0.207 137 L C 1.693 178.580 176.870 0.028 0.000 1.071 137 L CA 1.326 56.164 54.840 -0.004 0.000 0.744 137 L CB -0.349 41.651 42.059 -0.098 0.000 0.893 137 L HN 0.109 nan 8.230 nan 0.000 0.433 138 I N -0.353 120.207 120.570 -0.017 0.000 2.151 138 I HA -0.338 3.834 4.170 0.003 0.000 0.243 138 I C 2.599 178.774 176.117 0.097 0.000 1.080 138 I CA 1.697 63.005 61.300 0.013 0.000 1.339 138 I CB -1.769 36.229 38.000 -0.004 0.000 1.039 138 I HN 0.408 nan 8.210 nan 0.000 0.409 139 H N 0.731 119.800 119.070 -0.001 0.000 2.352 139 H HA -0.133 4.426 4.556 0.003 0.000 0.299 139 H C 2.315 177.658 175.328 0.025 0.000 1.097 139 H CA 2.508 58.562 56.048 0.010 0.000 1.311 139 H CB -0.223 29.538 29.762 -0.001 0.000 1.377 139 H HN 0.473 nan 8.280 nan 0.000 0.504 140 T N -3.138 111.507 114.554 0.152 0.000 3.037 140 T HA 0.113 4.465 4.350 0.003 0.000 0.252 140 T C 1.719 176.471 174.700 0.086 0.000 1.073 140 T CA 0.524 62.682 62.100 0.096 0.000 1.091 140 T CB 0.400 69.314 68.868 0.077 0.000 0.935 140 T HN 0.013 nan 8.240 nan 0.000 0.488 141 K N -0.226 120.262 120.400 0.147 0.000 2.387 141 K HA 0.273 4.595 4.320 0.003 0.000 0.197 141 K C 0.269 176.935 176.600 0.111 0.000 1.127 141 K CA 0.351 56.741 56.287 0.171 0.000 0.950 141 K CB 0.538 33.222 32.500 0.307 0.000 1.017 141 K HN 0.357 nan 8.250 nan 0.000 0.519 142 H N -0.809 118.250 119.070 -0.018 0.000 2.481 142 H HA 0.272 4.830 4.556 0.003 0.000 0.273 142 H C -2.182 173.118 175.328 -0.046 0.000 1.145 142 H CA -2.172 53.859 56.048 -0.027 0.000 0.964 142 H CB 0.306 30.045 29.762 -0.039 0.000 1.722 142 H HN 0.047 nan 8.280 nan 0.000 0.573 143 P HA -0.239 nan 4.420 nan 0.000 0.218 143 P C 1.100 178.380 177.300 -0.035 0.000 1.147 143 P CA 1.496 64.575 63.100 -0.036 0.000 0.827 143 P CB 0.383 32.061 31.700 -0.037 0.000 0.778 144 Q N -0.792 119.003 119.800 -0.008 0.000 2.124 144 Q HA -0.103 4.239 4.340 0.003 0.000 0.202 144 Q C 1.961 177.962 176.000 0.001 0.000 0.977 144 Q CA 1.220 57.020 55.803 -0.004 0.000 0.850 144 Q CB -1.132 27.609 28.738 0.006 0.000 0.901 144 Q HN 0.310 nan 8.270 nan 0.000 0.429 145 L N -0.549 120.682 121.223 0.013 0.000 2.492 145 L HA -0.015 4.327 4.340 0.003 0.000 0.223 145 L C 1.613 178.460 176.870 -0.038 0.000 1.132 145 L CA -0.124 54.712 54.840 -0.006 0.000 0.850 145 L CB -0.280 41.772 42.059 -0.012 0.000 0.966 145 L HN 0.172 nan 8.230 nan 0.000 0.454 146 L N 0.409 121.593 121.223 -0.065 0.000 2.043 146 L HA -0.264 4.078 4.340 0.003 0.000 0.212 146 L C 2.775 179.601 176.870 -0.073 0.000 1.075 146 L CA 2.226 56.995 54.840 -0.117 0.000 0.752 146 L CB -0.718 41.216 42.059 -0.209 0.000 0.891 146 L HN 0.439 nan 8.230 nan 0.000 0.432 147 S N -1.739 113.932 115.700 -0.049 0.000 2.607 147 S HA 0.041 4.513 4.470 0.003 0.000 0.224 147 S C 1.734 176.327 174.600 -0.011 0.000 0.969 147 S CA 0.487 58.671 58.200 -0.027 0.000 0.927 147 S CB -0.306 62.881 63.200 -0.022 0.000 0.772 147 S HN 0.404 nan 8.310 nan 0.000 0.533 148 G N 0.518 109.311 108.800 -0.012 0.000 3.020 148 G HA2 0.346 4.308 3.960 0.003 0.000 0.217 148 G HA3 0.346 4.308 3.960 0.003 0.000 0.217 148 G C 0.248 175.154 174.900 0.009 0.000 1.144 148 G CA -0.387 44.714 45.100 0.001 0.000 0.760 148 G HN 0.524 nan 8.290 nan 0.000 0.548 149 I N 0.813 121.382 120.570 -0.002 0.000 2.352 149 I HA 0.250 4.422 4.170 0.003 0.000 0.290 149 I C 1.595 177.740 176.117 0.046 0.000 1.036 149 I CA -0.420 60.883 61.300 0.006 0.000 1.336 149 I CB 1.749 39.740 38.000 -0.014 0.000 1.407 149 I HN -0.005 nan 8.210 nan 0.000 0.497 150 R N 4.458 125.021 120.500 0.104 0.000 2.148 150 R HA 0.149 4.491 4.340 0.003 0.000 0.223 150 R C 0.588 176.939 176.300 0.085 0.000 1.088 150 R CA 0.761 56.934 56.100 0.123 0.000 0.985 150 R CB 0.248 30.705 30.300 0.261 0.000 0.880 150 R HN 0.883 nan 8.270 nan 0.000 0.451 151 G N -0.782 108.055 108.800 0.062 0.000 2.489 151 G HA2 0.375 4.337 3.960 0.003 0.000 0.291 151 G HA3 0.375 4.337 3.960 0.003 0.000 0.291 151 G C -1.477 173.417 174.900 -0.011 0.000 1.487 151 G CA -0.868 44.246 45.100 0.023 0.000 0.795 151 G HN 0.038 nan 8.290 nan 0.000 0.513 152 I N 0.046 120.600 120.570 -0.028 0.000 2.750 152 I HA 0.682 4.854 4.170 0.003 0.000 0.308 152 I C 0.071 176.146 176.117 -0.071 0.000 1.016 152 I CA -0.982 60.286 61.300 -0.053 0.000 1.098 152 I CB 2.325 40.291 38.000 -0.055 0.000 1.279 152 I HN 0.397 nan 8.210 nan 0.000 0.454 153 S N 2.840 118.497 115.700 -0.072 0.000 2.746 153 S HA 0.303 4.775 4.470 0.003 0.000 0.273 153 S C -0.908 173.663 174.600 -0.048 0.000 1.172 153 S CA -0.478 57.688 58.200 -0.057 0.000 1.116 153 S CB 0.443 63.618 63.200 -0.041 0.000 1.057 153 S HN 0.571 nan 8.310 nan 0.000 0.483 154 E N 2.388 122.556 120.200 -0.053 0.000 2.204 154 E HA 0.434 4.786 4.350 0.003 0.000 0.276 154 E C 0.523 177.119 176.600 -0.006 0.000 0.974 154 E CA -0.457 55.916 56.400 -0.044 0.000 0.815 154 E CB 0.982 30.636 29.700 -0.076 0.000 1.119 154 E HN 0.720 nan 8.360 nan 0.000 0.393 155 E N 1.633 121.839 120.200 0.010 0.000 2.641 155 E HA 0.146 4.498 4.350 0.003 0.000 0.224 155 E C -0.159 176.446 176.600 0.007 0.000 0.951 155 E CA -0.344 56.078 56.400 0.037 0.000 1.102 155 E CB 0.735 30.489 29.700 0.090 0.000 1.091 155 E HN 0.293 nan 8.360 nan 0.000 0.507 156 T N 0.502 115.035 114.554 -0.035 0.000 2.867 156 T HA 0.173 4.525 4.350 0.003 0.000 0.282 156 T C 0.965 175.662 174.700 -0.006 0.000 1.000 156 T CA -0.050 61.999 62.100 -0.085 0.000 1.042 156 T CB 1.589 70.297 68.868 -0.266 0.000 0.973 156 T HN 0.099 nan 8.240 nan 0.000 0.465 157 T N 3.151 117.715 114.554 0.017 0.000 2.665 157 T HA -0.143 4.209 4.350 0.003 0.000 0.268 157 T C 2.055 176.835 174.700 0.133 0.000 1.035 157 T CA 2.053 64.206 62.100 0.087 0.000 1.151 157 T CB -0.438 68.478 68.868 0.080 0.000 0.862 157 T HN 0.668 nan 8.240 nan 0.000 0.438 158 T N 1.016 115.622 114.554 0.085 0.000 2.777 158 T HA 0.034 4.386 4.350 0.003 0.000 0.266 158 T C 2.326 177.084 174.700 0.095 0.000 1.040 158 T CA 1.216 63.364 62.100 0.080 0.000 1.141 158 T CB -0.862 68.009 68.868 0.004 0.000 0.868 158 T HN 0.538 nan 8.240 nan 0.000 0.444 159 G N 1.007 109.848 108.800 0.068 0.000 2.446 159 G HA2 -0.182 3.780 3.960 0.003 0.000 0.217 159 G HA3 -0.182 3.780 3.960 0.003 0.000 0.217 159 G C 1.695 176.616 174.900 0.035 0.000 1.168 159 G CA 0.832 45.962 45.100 0.050 0.000 0.771 159 G HN 0.419 nan 8.290 nan 0.000 0.551 160 V N 0.472 120.407 119.914 0.034 0.000 2.490 160 V HA -0.200 3.922 4.120 0.003 0.000 0.250 160 V C 2.361 178.508 176.094 0.088 0.000 1.061 160 V CA 2.299 64.579 62.300 -0.034 0.000 1.064 160 V CB -0.635 31.201 31.823 0.021 0.000 0.670 160 V HN 0.723 nan 8.190 nan 0.000 0.461 161 H N 0.408 119.547 119.070 0.116 0.000 2.353 161 H HA -0.209 4.349 4.556 0.003 0.000 0.300 161 H C 2.316 177.722 175.328 0.131 0.000 1.090 161 H CA 1.915 58.078 56.048 0.193 0.000 1.327 161 H CB 0.087 29.934 29.762 0.140 0.000 1.383 161 H HN 0.501 nan 8.280 nan 0.000 0.508 162 N N 0.164 119.039 118.700 0.292 0.000 2.244 162 N HA -0.126 4.616 4.740 0.003 0.000 0.183 162 N C 1.962 177.518 175.510 0.076 0.000 1.016 162 N CA 1.057 54.206 53.050 0.165 0.000 0.866 162 N CB -0.202 38.327 38.487 0.069 0.000 0.980 162 N HN 0.415 nan 8.380 nan 0.000 0.430 163 L N -0.776 120.436 121.223 -0.017 0.000 2.017 163 L HA -0.174 4.168 4.340 0.003 0.000 0.208 163 L C 1.737 178.541 176.870 -0.111 0.000 1.073 163 L CA 1.112 55.866 54.840 -0.143 0.000 0.745 163 L CB -0.552 41.335 42.059 -0.286 0.000 0.894 163 L HN 0.253 nan 8.230 nan 0.000 0.432 164 Y N 0.124 120.411 120.300 -0.021 0.000 2.207 164 Y HA -0.321 4.231 4.550 0.003 0.000 0.287 164 Y C 2.638 178.527 175.900 -0.019 0.000 1.156 164 Y CA 1.539 59.612 58.100 -0.046 0.000 1.182 164 Y CB -0.453 37.970 38.460 -0.063 0.000 0.979 164 Y HN 0.125 nan 8.280 nan 0.000 0.521 165 K N -0.188 120.321 120.400 0.181 0.000 2.057 165 K HA -0.166 4.156 4.320 0.003 0.000 0.206 165 K C 2.038 178.683 176.600 0.075 0.000 1.050 165 K CA 1.346 57.711 56.287 0.131 0.000 0.935 165 K CB -0.182 32.424 32.500 0.177 0.000 0.715 165 K HN 0.227 nan 8.250 nan 0.000 0.439 166 M N -0.027 119.598 119.600 0.042 0.000 2.080 166 M HA -0.226 4.256 4.480 0.003 0.000 0.260 166 M C 2.361 178.674 176.300 0.021 0.000 1.068 166 M CA 1.442 56.748 55.300 0.009 0.000 1.109 166 M CB -0.265 32.301 32.600 -0.057 0.000 1.342 166 M HN 0.254 nan 8.290 nan 0.000 0.405 167 M N 0.084 119.693 119.600 0.016 0.000 2.086 167 M HA -0.115 4.367 4.480 0.003 0.000 0.261 167 M C 2.460 178.781 176.300 0.035 0.000 1.067 167 M CA 1.813 57.126 55.300 0.021 0.000 1.116 167 M CB -1.016 31.590 32.600 0.011 0.000 1.348 167 M HN 0.345 nan 8.290 nan 0.000 0.407 168 A N 0.496 123.345 122.820 0.048 0.000 2.084 168 A HA -0.181 4.141 4.320 0.003 0.000 0.221 168 A C 1.548 179.153 177.584 0.034 0.000 1.161 168 A CA 1.759 53.821 52.037 0.041 0.000 0.653 168 A CB -0.641 18.386 19.000 0.045 0.000 0.802 168 A HN 0.597 nan 8.150 nan 0.000 0.457 169 N N -1.372 117.350 118.700 0.037 0.000 2.203 169 N HA 0.213 4.955 4.740 0.003 0.000 0.207 169 N C 0.955 176.485 175.510 0.034 0.000 1.130 169 N CA 0.824 53.894 53.050 0.034 0.000 0.861 169 N CB 0.514 39.022 38.487 0.036 0.000 1.005 169 N HN 0.572 nan 8.380 nan 0.000 0.507 170 G N 1.403 110.224 108.800 0.035 0.000 2.198 170 G HA2 -0.268 3.694 3.960 0.003 0.000 0.260 170 G HA3 -0.268 3.694 3.960 0.003 0.000 0.260 170 G C 0.787 175.717 174.900 0.049 0.000 1.025 170 G CA 0.499 45.621 45.100 0.037 0.000 0.769 170 G HN 0.416 nan 8.290 nan 0.000 0.507 171 I N -0.780 119.825 120.570 0.059 0.000 3.081 171 I HA 0.240 4.412 4.170 0.003 0.000 0.274 171 I C 1.715 177.931 176.117 0.165 0.000 1.178 171 I CA -0.163 61.193 61.300 0.094 0.000 1.460 171 I CB 0.020 38.067 38.000 0.079 0.000 1.137 171 I HN 0.202 nan 8.210 nan 0.000 0.443 172 L N 3.414 124.703 121.223 0.109 0.000 2.513 172 L HA 0.010 4.352 4.340 0.003 0.000 0.272 172 L C 0.654 177.654 176.870 0.218 0.000 1.187 172 L CA 0.521 55.456 54.840 0.158 0.000 0.895 172 L CB 0.347 42.422 42.059 0.026 0.000 1.147 172 L HN 0.220 nan 8.230 nan 0.000 0.483 173 K N 4.340 124.964 120.400 0.373 0.000 2.413 173 K HA 0.217 4.539 4.320 0.003 0.000 0.204 173 K C -0.464 176.182 176.600 0.077 0.000 1.041 173 K CA 0.106 56.453 56.287 0.101 0.000 1.082 173 K CB 0.996 33.444 32.500 -0.087 0.000 0.871 173 K HN 0.428 nan 8.250 nan 0.000 0.535 174 V N 0.972 120.975 119.914 0.148 0.000 2.888 174 V HA 0.515 4.637 4.120 0.003 0.000 0.309 174 V C -3.067 173.081 176.094 0.091 0.000 1.114 174 V CA -2.581 59.779 62.300 0.100 0.000 0.940 174 V CB 2.628 34.511 31.823 0.099 0.000 1.021 174 V HN -0.128 nan 8.190 nan 0.000 0.426 175 P HA 0.385 nan 4.420 nan 0.000 0.264 175 P C -0.702 176.640 177.300 0.070 0.000 1.193 175 P CA 0.497 63.679 63.100 0.136 0.000 0.763 175 P CB 0.668 32.481 31.700 0.189 0.000 0.810 176 A N 4.118 126.960 122.820 0.037 0.000 2.384 176 A HA 0.770 5.092 4.320 0.003 0.000 0.312 176 A C -0.766 176.796 177.584 -0.037 0.000 1.113 176 A CA -0.789 51.220 52.037 -0.047 0.000 0.779 176 A CB 1.068 19.992 19.000 -0.126 0.000 1.307 176 A HN 0.461 nan 8.150 nan 0.000 0.436 177 I N 1.777 122.297 120.570 -0.083 0.000 2.436 177 I HA 0.208 4.380 4.170 0.003 0.000 0.289 177 I C -0.627 175.437 176.117 -0.087 0.000 1.010 177 I CA -0.761 60.499 61.300 -0.067 0.000 1.098 177 I CB 1.982 39.923 38.000 -0.097 0.000 1.266 177 I HN 0.719 nan 8.210 nan 0.000 0.434 178 N N 6.212 124.845 118.700 -0.113 0.000 2.439 178 N HA 0.121 4.863 4.740 0.003 0.000 0.243 178 N C 0.237 175.818 175.510 0.118 0.000 1.088 178 N CA 0.056 53.066 53.050 -0.065 0.000 0.940 178 N CB 1.368 39.751 38.487 -0.172 0.000 1.180 178 N HN 0.382 nan 8.380 nan 0.000 0.505 179 V N 3.605 123.571 119.914 0.086 0.000 3.174 179 V HA -0.049 4.073 4.120 0.003 0.000 0.254 179 V C 2.021 178.190 176.094 0.124 0.000 1.120 179 V CA 0.879 63.247 62.300 0.113 0.000 1.114 179 V CB -0.694 31.177 31.823 0.081 0.000 0.756 179 V HN 0.711 nan 8.190 nan 0.000 0.467 180 N N 0.761 119.532 118.700 0.119 0.000 2.188 180 N HA -0.176 4.566 4.740 0.003 0.000 0.184 180 N C 1.259 176.855 175.510 0.144 0.000 1.018 180 N CA 1.461 54.577 53.050 0.110 0.000 0.858 180 N CB -0.063 38.482 38.487 0.097 0.000 0.989 180 N HN 0.328 nan 8.380 nan 0.000 0.426 181 D N 0.066 120.609 120.400 0.237 0.000 2.344 181 D HA 0.071 4.713 4.640 0.003 0.000 0.242 181 D C -0.393 175.979 176.300 0.120 0.000 1.159 181 D CA 0.222 54.366 54.000 0.239 0.000 0.859 181 D CB 0.042 41.139 40.800 0.495 0.000 0.925 181 D HN 0.205 nan 8.370 nan 0.000 0.510 182 S N -0.427 115.343 115.700 0.117 0.000 2.584 182 S HA 0.114 4.586 4.470 0.003 0.000 0.273 182 S C 1.931 176.541 174.600 0.016 0.000 1.311 182 S CA -0.778 57.455 58.200 0.054 0.000 1.034 182 S CB 2.364 65.601 63.200 0.062 0.000 0.939 182 S HN -0.074 nan 8.310 nan 0.000 0.513 183 V N 2.526 122.415 119.914 -0.042 0.000 2.343 183 V HA -0.188 3.934 4.120 0.003 0.000 0.247 183 V C 2.593 178.755 176.094 0.114 0.000 1.051 183 V CA 2.211 64.473 62.300 -0.063 0.000 1.036 183 V CB -1.724 29.860 31.823 -0.398 0.000 0.654 183 V HN 1.059 nan 8.190 nan 0.000 0.451 184 T N -2.225 112.305 114.554 -0.041 0.000 3.007 184 T HA -0.148 4.204 4.350 0.003 0.000 0.270 184 T C 1.768 176.432 174.700 -0.061 0.000 1.107 184 T CA 1.207 63.147 62.100 -0.267 0.000 1.118 184 T CB -0.018 68.604 68.868 -0.409 0.000 0.889 184 T HN 0.369 nan 8.240 nan 0.000 0.506 185 K N 1.057 121.481 120.400 0.040 0.000 2.102 185 K HA 0.159 4.481 4.320 0.003 0.000 0.206 185 K C 2.675 179.342 176.600 0.112 0.000 1.031 185 K CA 1.056 57.376 56.287 0.054 0.000 0.962 185 K CB -0.667 31.860 32.500 0.046 0.000 0.811 185 K HN 0.288 nan 8.250 nan 0.000 0.453 186 S N 1.132 116.887 115.700 0.091 0.000 2.359 186 S HA -0.111 4.361 4.470 0.003 0.000 0.222 186 S C 1.686 176.282 174.600 -0.008 0.000 1.038 186 S CA 1.502 59.729 58.200 0.046 0.000 1.051 186 S CB -0.096 63.124 63.200 0.033 0.000 0.944 186 S HN 0.234 nan 8.310 nan 0.000 0.433 187 K N 0.092 120.487 120.400 -0.008 0.000 2.442 187 K HA 0.057 4.379 4.320 0.003 0.000 0.198 187 K C 1.298 177.585 176.600 -0.521 0.000 1.042 187 K CA 0.782 56.896 56.287 -0.288 0.000 0.958 187 K CB -0.417 31.865 32.500 -0.364 0.000 0.766 187 K HN 0.495 nan 8.250 nan 0.000 0.474 188 F N 0.027 119.941 119.950 -0.059 0.000 2.537 188 F HA 0.070 4.599 4.527 0.004 0.000 0.277 188 F C 2.115 177.946 175.800 0.050 0.000 1.013 188 F CA 0.031 58.119 58.000 0.146 0.000 1.332 188 F CB -0.465 38.624 39.000 0.149 0.000 1.108 188 F HN -0.055 nan 8.300 nan 0.000 0.679 189 D N 0.849 121.356 120.400 0.178 0.000 2.083 189 D HA -0.161 4.481 4.640 0.003 0.000 0.199 189 D C 1.610 177.916 176.300 0.011 0.000 0.980 189 D CA 1.847 55.900 54.000 0.089 0.000 0.851 189 D CB -0.448 40.398 40.800 0.078 0.000 0.997 189 D HN -0.003 nan 8.370 nan 0.000 0.449 190 N N 0.219 118.930 118.700 0.019 0.000 2.060 190 N HA -0.171 4.571 4.740 0.003 0.000 0.195 190 N C 1.677 177.110 175.510 -0.129 0.000 1.028 190 N CA 1.339 54.379 53.050 -0.016 0.000 0.861 190 N CB -0.615 37.850 38.487 -0.037 0.000 1.029 190 N HN 0.299 nan 8.380 nan 0.000 0.428 191 L N -0.839 120.242 121.223 -0.237 0.000 2.062 191 L HA 0.036 4.378 4.340 0.003 0.000 0.202 191 L C 1.649 178.319 176.870 -0.333 0.000 1.079 191 L CA 1.458 56.075 54.840 -0.372 0.000 0.755 191 L CB -0.930 40.756 42.059 -0.622 0.000 0.913 191 L HN 0.067 nan 8.230 nan 0.000 0.445 192 Y N 0.419 120.624 120.300 -0.159 0.000 2.293 192 Y HA 0.067 4.619 4.550 0.003 0.000 0.291 192 Y C 2.461 178.238 175.900 -0.205 0.000 1.137 192 Y CA 0.846 58.865 58.100 -0.135 0.000 1.202 192 Y CB -1.437 36.986 38.460 -0.062 0.000 0.990 192 Y HN 0.281 nan 8.280 nan 0.000 0.537 193 G N -0.708 107.956 108.800 -0.227 0.000 2.484 193 G HA2 -0.256 3.706 3.960 0.003 0.000 0.215 193 G HA3 -0.256 3.706 3.960 0.003 0.000 0.215 193 G C 1.764 176.215 174.900 -0.748 0.000 1.219 193 G CA 1.385 46.011 45.100 -0.791 0.000 0.791 193 G HN 0.461 nan 8.290 nan 0.000 0.550 194 C N 0.011 118.997 119.300 -0.523 0.000 2.411 194 C HA 0.052 4.514 4.460 0.003 0.000 0.279 194 C C 2.799 177.751 174.990 -0.062 0.000 1.288 194 C CA 0.763 59.702 59.018 -0.132 0.000 1.764 194 C CB -0.981 26.743 27.740 -0.028 0.000 1.974 194 C HN 0.556 nan 8.230 nan 0.000 0.498 195 R N 0.886 121.341 120.500 -0.075 0.000 2.120 195 R HA -0.164 4.178 4.340 0.003 0.000 0.234 195 R C 1.916 178.232 176.300 0.028 0.000 1.123 195 R CA 1.661 57.755 56.100 -0.009 0.000 0.975 195 R CB -0.117 30.191 30.300 0.013 0.000 0.866 195 R HN 0.595 nan 8.270 nan 0.000 0.446 196 E N -1.017 119.187 120.200 0.007 0.000 2.201 196 E HA -0.030 4.322 4.350 0.003 0.000 0.193 196 E C 1.496 178.141 176.600 0.076 0.000 0.957 196 E CA 0.897 57.326 56.400 0.048 0.000 0.858 196 E CB 0.472 30.193 29.700 0.035 0.000 0.816 196 E HN 0.364 nan 8.360 nan 0.000 0.475 197 S N -0.097 115.646 115.700 0.071 0.000 2.548 197 S HA 0.006 4.478 4.470 0.003 0.000 0.215 197 S C 1.767 176.437 174.600 0.117 0.000 0.976 197 S CA -0.098 58.179 58.200 0.128 0.000 0.908 197 S CB 0.153 63.502 63.200 0.248 0.000 0.781 197 S HN 0.198 nan 8.310 nan 0.000 0.519 198 L N 1.910 123.192 121.223 0.098 0.000 2.007 198 L HA 0.213 4.555 4.340 0.003 0.000 0.205 198 L C 2.117 179.037 176.870 0.083 0.000 1.073 198 L CA 1.659 56.552 54.840 0.089 0.000 0.744 198 L CB -0.654 41.449 42.059 0.075 0.000 0.898 198 L HN 0.255 nan 8.230 nan 0.000 0.435 199 I N -0.016 120.612 120.570 0.097 0.000 2.454 199 I HA -0.225 3.947 4.170 0.003 0.000 0.254 199 I C 2.075 178.217 176.117 0.041 0.000 1.156 199 I CA 1.320 62.663 61.300 0.071 0.000 1.433 199 I CB -1.180 36.898 38.000 0.129 0.000 1.082 199 I HN 0.410 nan 8.210 nan 0.000 0.432 200 D N 1.374 121.815 120.400 0.068 0.000 2.097 200 D HA -0.119 4.523 4.640 0.003 0.000 0.195 200 D C 2.248 178.578 176.300 0.049 0.000 0.989 200 D CA 1.658 55.694 54.000 0.059 0.000 0.827 200 D CB -0.172 40.675 40.800 0.080 0.000 0.966 200 D HN 0.284 nan 8.370 nan 0.000 0.456 201 G N 0.592 109.428 108.800 0.060 0.000 2.421 201 G HA2 -0.195 3.767 3.960 0.003 0.000 0.216 201 G HA3 -0.195 3.767 3.960 0.003 0.000 0.216 201 G C 1.929 176.855 174.900 0.044 0.000 1.171 201 G CA 0.588 45.722 45.100 0.056 0.000 0.775 201 G HN 0.339 nan 8.290 nan 0.000 0.543 202 I N 0.328 120.923 120.570 0.041 0.000 2.208 202 I HA -0.176 3.996 4.170 0.003 0.000 0.245 202 I C 2.858 178.980 176.117 0.008 0.000 1.097 202 I CA 1.188 62.507 61.300 0.030 0.000 1.363 202 I CB -0.141 37.874 38.000 0.025 0.000 1.051 202 I HN 0.112 nan 8.210 nan 0.000 0.413 203 K N 0.552 120.947 120.400 -0.009 0.000 2.031 203 K HA -0.101 4.221 4.320 0.003 0.000 0.205 203 K C 2.232 178.826 176.600 -0.008 0.000 1.049 203 K CA 1.095 57.365 56.287 -0.029 0.000 0.939 203 K CB -0.283 32.182 32.500 -0.058 0.000 0.717 203 K HN 0.280 nan 8.250 nan 0.000 0.438 204 R N 0.431 120.935 120.500 0.007 0.000 2.127 204 R HA -0.109 4.233 4.340 0.003 0.000 0.238 204 R C 2.273 178.580 176.300 0.012 0.000 1.134 204 R CA 1.300 57.408 56.100 0.014 0.000 0.975 204 R CB -0.194 30.122 30.300 0.027 0.000 0.865 204 R HN 0.196 nan 8.270 nan 0.000 0.447 205 A N -0.155 122.675 122.820 0.015 0.000 1.874 205 A HA -0.102 4.220 4.320 0.003 0.000 0.214 205 A C 2.101 179.693 177.584 0.014 0.000 1.189 205 A CA 1.738 53.784 52.037 0.016 0.000 0.615 205 A CB -0.258 18.757 19.000 0.026 0.000 0.830 205 A HN 0.453 nan 8.150 nan 0.000 0.443 206 T N -6.143 108.419 114.554 0.013 0.000 2.969 206 T HA 0.164 4.516 4.350 0.003 0.000 0.250 206 T C 0.298 174.997 174.700 -0.001 0.000 1.021 206 T CA 0.865 62.972 62.100 0.012 0.000 1.003 206 T CB 0.168 69.050 68.868 0.022 0.000 1.040 206 T HN 0.309 nan 8.240 nan 0.000 0.492 207 D N 0.608 121.001 120.400 -0.012 0.000 3.012 207 D HA -0.125 4.517 4.640 0.003 0.000 0.222 207 D C 0.126 176.406 176.300 -0.034 0.000 1.167 207 D CA 0.524 54.509 54.000 -0.026 0.000 0.854 207 D CB -1.768 39.021 40.800 -0.017 0.000 1.107 207 D HN 0.513 nan 8.370 nan 0.000 0.421 208 V N 0.612 120.507 119.914 -0.031 0.000 2.924 208 V HA 0.218 4.340 4.120 0.003 0.000 0.305 208 V C 0.745 176.802 176.094 -0.062 0.000 1.073 208 V CA -0.239 62.042 62.300 -0.032 0.000 1.098 208 V CB 1.467 33.282 31.823 -0.013 0.000 1.000 208 V HN 0.232 nan 8.190 nan 0.000 0.484 209 M N 6.139 125.708 119.600 -0.052 0.000 2.146 209 M HA 0.308 4.790 4.480 0.003 0.000 0.357 209 M C 0.401 176.664 176.300 -0.061 0.000 1.261 209 M CA -0.194 55.065 55.300 -0.069 0.000 1.106 209 M CB 0.828 33.404 32.600 -0.039 0.000 1.612 209 M HN 0.615 nan 8.290 nan 0.000 0.470 210 I N 3.256 123.768 120.570 -0.097 0.000 2.286 210 I HA 0.026 4.198 4.170 0.003 0.000 0.245 210 I C 1.330 177.459 176.117 0.020 0.000 1.104 210 I CA 0.581 61.856 61.300 -0.041 0.000 1.397 210 I CB -1.654 36.312 38.000 -0.056 0.000 1.072 210 I HN 0.819 nan 8.210 nan 0.000 0.417 211 A N 0.855 123.698 122.820 0.038 0.000 2.567 211 A HA 0.303 4.625 4.320 0.003 0.000 0.240 211 A C 1.562 179.165 177.584 0.032 0.000 1.053 211 A CA 0.917 52.992 52.037 0.062 0.000 0.755 211 A CB -0.585 18.455 19.000 0.068 0.000 0.978 211 A HN 0.847 nan 8.150 nan 0.000 0.507 212 G N 1.570 110.390 108.800 0.033 0.000 2.168 212 G HA2 -0.231 3.731 3.960 0.003 0.000 0.263 212 G HA3 -0.231 3.731 3.960 0.003 0.000 0.263 212 G C 0.275 175.180 174.900 0.007 0.000 0.977 212 G CA 0.872 45.983 45.100 0.018 0.000 0.659 212 G HN 0.820 nan 8.290 nan 0.000 0.533 213 K N -0.321 120.081 120.400 0.004 0.000 2.123 213 K HA 0.628 4.950 4.320 0.003 0.000 0.248 213 K C -0.098 176.484 176.600 -0.030 0.000 0.969 213 K CA -0.818 55.460 56.287 -0.015 0.000 0.882 213 K CB 2.483 34.971 32.500 -0.019 0.000 1.080 213 K HN 0.013 nan 8.250 nan 0.000 0.441 214 V N 1.858 121.735 119.914 -0.062 0.000 2.348 214 V HA 0.262 4.384 4.120 0.003 0.000 0.270 214 V C -0.179 175.812 176.094 -0.173 0.000 1.037 214 V CA -0.665 61.578 62.300 -0.095 0.000 0.872 214 V CB 0.876 32.639 31.823 -0.101 0.000 1.002 214 V HN 0.807 nan 8.190 nan 0.000 0.464 215 A N 5.572 128.304 122.820 -0.147 0.000 2.276 215 A HA 0.769 5.091 4.320 0.003 0.000 0.316 215 A C -0.545 176.896 177.584 -0.238 0.000 1.229 215 A CA -0.461 51.460 52.037 -0.194 0.000 0.851 215 A CB 1.118 20.064 19.000 -0.091 0.000 1.165 215 A HN 0.613 nan 8.150 nan 0.000 0.513 216 V N 3.735 123.423 119.914 -0.376 0.000 2.370 216 V HA 0.372 4.494 4.120 0.003 0.000 0.283 216 V C -0.250 175.750 176.094 -0.158 0.000 1.023 216 V CA -0.405 61.717 62.300 -0.297 0.000 0.857 216 V CB 1.310 32.874 31.823 -0.433 0.000 0.985 216 V HN 0.609 nan 8.190 nan 0.000 0.443 217 V N 4.400 124.247 119.914 -0.111 0.000 2.384 217 V HA 0.674 4.796 4.120 0.003 0.000 0.287 217 V C 0.459 176.531 176.094 -0.036 0.000 1.020 217 V CA -0.618 61.645 62.300 -0.062 0.000 0.850 217 V CB 1.726 33.502 31.823 -0.078 0.000 0.987 217 V HN 0.950 nan 8.190 nan 0.000 0.436 218 A N 4.083 126.898 122.820 -0.008 0.000 2.269 218 A HA 0.786 5.108 4.320 0.003 0.000 0.302 218 A C 0.678 178.271 177.584 0.015 0.000 1.266 218 A CA 0.368 52.403 52.037 -0.003 0.000 0.894 218 A CB -0.025 18.972 19.000 -0.005 0.000 1.147 218 A HN 2.062 nan 8.150 nan 0.000 0.537 219 G N 0.666 109.484 108.800 0.029 0.000 3.039 219 G HA2 -0.083 3.879 3.960 0.003 0.000 0.686 219 G HA3 -0.083 3.879 3.960 0.003 0.000 0.686 219 G C -0.596 174.362 174.900 0.096 0.000 1.066 219 G CA -0.122 45.009 45.100 0.052 0.000 0.774 219 G HN 1.470 nan 8.290 nan 0.000 0.591 220 Y N 2.944 123.214 120.300 -0.049 0.000 2.736 220 Y HA 0.505 5.057 4.550 0.004 0.000 0.293 220 Y C 1.431 177.304 175.900 -0.044 0.000 1.062 220 Y CA 0.265 58.327 58.100 -0.062 0.000 1.247 220 Y CB -0.027 38.400 38.460 -0.055 0.000 1.200 220 Y HN 0.909 nan 8.280 nan 0.000 0.552 221 G N -0.021 108.710 108.800 -0.114 0.000 2.485 221 G HA2 -0.040 3.922 3.960 0.003 0.000 0.260 221 G HA3 -0.040 3.922 3.960 0.003 0.000 0.260 221 G C 0.676 175.425 174.900 -0.253 0.000 1.459 221 G CA 0.106 45.123 45.100 -0.138 0.000 1.060 221 G HN 0.246 nan 8.290 nan 0.000 0.546 222 D N -1.094 119.193 120.400 -0.187 0.000 2.117 222 D HA -0.131 4.511 4.640 0.003 0.000 0.197 222 D C 2.735 178.905 176.300 -0.218 0.000 0.987 222 D CA 0.967 54.832 54.000 -0.225 0.000 0.829 222 D CB -0.254 40.446 40.800 -0.167 0.000 0.961 222 D HN 0.062 nan 8.370 nan 0.000 0.460 223 V N 1.065 120.895 119.914 -0.140 0.000 2.307 223 V HA -0.138 3.984 4.120 0.003 0.000 0.245 223 V C 2.623 178.642 176.094 -0.125 0.000 1.045 223 V CA 1.998 64.239 62.300 -0.099 0.000 1.024 223 V CB -1.045 30.758 31.823 -0.032 0.000 0.651 223 V HN 0.219 nan 8.190 nan 0.000 0.449 224 G N -0.421 108.293 108.800 -0.144 0.000 2.422 224 G HA2 -0.244 3.718 3.960 0.003 0.000 0.218 224 G HA3 -0.244 3.718 3.960 0.003 0.000 0.218 224 G C 1.676 176.422 174.900 -0.257 0.000 1.146 224 G CA 0.844 45.861 45.100 -0.139 0.000 0.769 224 G HN 0.464 nan 8.290 nan 0.000 0.547 225 K N 0.021 120.122 120.400 -0.497 0.000 2.026 225 K HA -0.047 4.275 4.320 0.003 0.000 0.208 225 K C 2.778 179.229 176.600 -0.248 0.000 1.048 225 K CA 1.040 56.971 56.287 -0.593 0.000 0.929 225 K CB -0.409 31.711 32.500 -0.633 0.000 0.713 225 K HN 0.273 nan 8.250 nan 0.000 0.439 226 G N 0.769 109.438 108.800 -0.219 0.000 2.402 226 G HA2 -0.243 3.719 3.960 0.003 0.000 0.216 226 G HA3 -0.243 3.719 3.960 0.003 0.000 0.216 226 G C 1.634 176.493 174.900 -0.068 0.000 1.162 226 G CA 0.940 45.955 45.100 -0.142 0.000 0.777 226 G HN 0.315 nan 8.290 nan 0.000 0.539 227 C N 0.916 120.178 119.300 -0.064 0.000 2.453 227 C HA 0.211 4.673 4.460 0.003 0.000 0.277 227 C C 3.545 178.527 174.990 -0.014 0.000 1.262 227 C CA 0.778 59.783 59.018 -0.020 0.000 1.718 227 C CB -0.969 26.760 27.740 -0.020 0.000 2.031 227 C HN 0.562 nan 8.230 nan 0.000 0.480 228 A N -0.128 122.660 122.820 -0.053 0.000 1.908 228 A HA -0.306 4.016 4.320 0.003 0.000 0.218 228 A C 2.143 179.763 177.584 0.061 0.000 1.181 228 A CA 2.137 54.115 52.037 -0.098 0.000 0.627 228 A CB -0.801 18.033 19.000 -0.277 0.000 0.818 228 A HN 0.743 nan 8.150 nan 0.000 0.445 229 Q N -0.909 118.948 119.800 0.095 0.000 2.079 229 Q HA -0.089 4.253 4.340 0.003 0.000 0.200 229 Q C 2.291 178.327 176.000 0.060 0.000 0.974 229 Q CA 1.387 57.264 55.803 0.123 0.000 0.840 229 Q CB -0.323 28.459 28.738 0.074 0.000 0.898 229 Q HN 0.642 nan 8.270 nan 0.000 0.430 230 A N 0.638 123.484 122.820 0.043 0.000 1.858 230 A HA -0.188 4.134 4.320 0.003 0.000 0.216 230 A C 2.020 179.672 177.584 0.113 0.000 1.190 230 A CA 1.362 53.429 52.037 0.050 0.000 0.617 230 A CB -0.805 18.249 19.000 0.091 0.000 0.827 230 A HN 0.420 nan 8.150 nan 0.000 0.443 231 L N -1.231 120.072 121.223 0.134 0.000 2.046 231 L HA -0.156 4.186 4.340 0.003 0.000 0.208 231 L C 2.820 179.781 176.870 0.151 0.000 1.077 231 L CA 1.460 56.400 54.840 0.167 0.000 0.747 231 L CB -0.532 41.580 42.059 0.088 0.000 0.896 231 L HN 0.371 nan 8.230 nan 0.000 0.432 232 R N 0.603 121.179 120.500 0.127 0.000 2.091 232 R HA -0.145 4.197 4.340 0.003 0.000 0.238 232 R C 2.142 178.472 176.300 0.050 0.000 1.136 232 R CA 1.609 57.785 56.100 0.126 0.000 0.959 232 R CB -0.611 29.810 30.300 0.202 0.000 0.856 232 R HN 0.441 nan 8.270 nan 0.000 0.437 233 G N -0.894 107.888 108.800 -0.029 0.000 2.535 233 G HA2 -0.200 3.762 3.960 0.003 0.000 0.218 233 G HA3 -0.200 3.762 3.960 0.003 0.000 0.218 233 G C 0.887 175.640 174.900 -0.246 0.000 1.122 233 G CA 0.186 45.185 45.100 -0.168 0.000 0.769 233 G HN 0.255 nan 8.290 nan 0.000 0.549 234 F N -0.148 119.818 119.950 0.025 0.000 2.721 234 F HA 0.364 4.893 4.527 0.003 0.000 0.301 234 F C 1.870 177.679 175.800 0.014 0.000 1.096 234 F CA 0.041 58.052 58.000 0.018 0.000 1.308 234 F CB 0.805 39.815 39.000 0.017 0.000 1.086 234 F HN 0.221 nan 8.300 nan 0.000 0.587 235 G N 0.132 109.029 108.800 0.161 0.000 2.143 235 G HA2 0.044 4.006 3.960 0.003 0.000 0.175 235 G HA3 0.044 4.006 3.960 0.003 0.000 0.175 235 G C 0.124 175.075 174.900 0.086 0.000 1.004 235 G CA -0.263 44.899 45.100 0.103 0.000 0.671 235 G HN 0.540 nan 8.290 nan 0.000 0.512 236 A N -0.143 122.737 122.820 0.100 0.000 2.293 236 A HA 0.850 5.172 4.320 0.003 0.000 0.302 236 A C 0.509 178.127 177.584 0.057 0.000 1.119 236 A CA -0.040 52.036 52.037 0.066 0.000 0.823 236 A CB 0.637 19.677 19.000 0.067 0.000 1.097 236 A HN 0.830 nan 8.150 nan 0.000 0.491 237 R N 1.998 122.515 120.500 0.030 0.000 2.204 237 R HA 0.474 4.816 4.340 0.003 0.000 0.341 237 R C -1.426 174.888 176.300 0.023 0.000 1.035 237 R CA -0.238 55.883 56.100 0.033 0.000 0.887 237 R CB 0.294 30.601 30.300 0.011 0.000 1.114 237 R HN 0.446 nan 8.270 nan 0.000 0.473 238 V N 7.009 126.969 119.914 0.076 0.000 2.461 238 V HA 0.285 4.407 4.120 0.003 0.000 0.275 238 V C 0.414 176.510 176.094 0.005 0.000 1.047 238 V CA -0.330 61.979 62.300 0.016 0.000 0.955 238 V CB 1.197 33.012 31.823 -0.014 0.000 0.988 238 V HN 0.702 nan 8.190 nan 0.000 0.471 239 I N 5.626 126.149 120.570 -0.078 0.000 2.441 239 I HA 0.479 4.651 4.170 0.003 0.000 0.295 239 I C -0.520 175.524 176.117 -0.121 0.000 0.994 239 I CA -0.424 60.833 61.300 -0.072 0.000 1.144 239 I CB 1.790 39.745 38.000 -0.074 0.000 1.314 239 I HN 0.344 nan 8.210 nan 0.000 0.445 240 I N 3.967 124.465 120.570 -0.119 0.000 2.562 240 I HA 0.417 4.589 4.170 0.003 0.000 0.301 240 I C 0.167 176.235 176.117 -0.082 0.000 1.003 240 I CA -0.444 60.776 61.300 -0.135 0.000 1.127 240 I CB 1.914 39.773 38.000 -0.235 0.000 1.304 240 I HN 0.539 nan 8.210 nan 0.000 0.446 241 T N 2.598 117.119 114.554 -0.055 0.000 2.861 241 T HA 0.691 5.043 4.350 0.003 0.000 0.287 241 T C -0.560 174.133 174.700 -0.012 0.000 1.003 241 T CA -0.525 61.554 62.100 -0.036 0.000 0.977 241 T CB 2.641 71.486 68.868 -0.039 0.000 0.996 241 T HN 0.585 nan 8.240 nan 0.000 0.448 242 E N 1.794 121.991 120.200 -0.005 0.000 2.433 242 E HA 0.384 4.736 4.350 0.003 0.000 0.278 242 E C 0.417 177.025 176.600 0.014 0.000 0.976 242 E CA -0.598 55.812 56.400 0.017 0.000 0.793 242 E CB 2.165 31.882 29.700 0.030 0.000 1.311 242 E HN 0.839 nan 8.360 nan 0.000 0.460 243 I N -2.739 117.844 120.570 0.023 0.000 4.139 243 I HA 0.361 4.533 4.170 0.003 0.000 0.320 243 I C 0.613 176.743 176.117 0.021 0.000 1.290 243 I CA -0.129 61.182 61.300 0.020 0.000 1.253 243 I CB 0.644 38.658 38.000 0.024 0.000 1.122 243 I HN 0.078 nan 8.210 nan 0.000 0.421 244 D N 3.619 124.035 120.400 0.028 0.000 2.277 244 D HA 0.207 4.849 4.640 0.003 0.000 0.249 244 D C -1.537 174.777 176.300 0.023 0.000 1.134 244 D CA -2.157 51.859 54.000 0.027 0.000 0.863 244 D CB 2.004 42.825 40.800 0.036 0.000 1.143 244 D HN 0.022 nan 8.370 nan 0.000 0.458 245 P HA -0.071 nan 4.420 nan 0.000 0.219 245 P C 1.793 179.102 177.300 0.014 0.000 1.150 245 P CA 0.705 63.811 63.100 0.010 0.000 0.814 245 P CB 0.625 32.328 31.700 0.005 0.000 0.787 246 I N 0.294 120.876 120.570 0.020 0.000 2.193 246 I HA -0.186 3.986 4.170 0.003 0.000 0.240 246 I C 2.363 178.510 176.117 0.051 0.000 1.084 246 I CA 1.252 62.568 61.300 0.026 0.000 1.365 246 I CB -0.868 37.145 38.000 0.021 0.000 1.064 246 I HN -0.070 nan 8.210 nan 0.000 0.410 247 N N 1.184 119.928 118.700 0.073 0.000 2.272 247 N HA -0.152 4.590 4.740 0.003 0.000 0.185 247 N C 1.887 177.467 175.510 0.118 0.000 1.014 247 N CA 1.467 54.607 53.050 0.150 0.000 0.870 247 N CB -0.093 38.486 38.487 0.152 0.000 0.975 247 N HN 0.371 nan 8.380 nan 0.000 0.433 248 A N 1.330 124.173 122.820 0.038 0.000 1.897 248 A HA -0.069 4.253 4.320 0.003 0.000 0.215 248 A C 2.192 179.747 177.584 -0.049 0.000 1.181 248 A CA 0.739 52.761 52.037 -0.025 0.000 0.620 248 A CB -0.571 18.420 19.000 -0.015 0.000 0.821 248 A HN 0.147 nan 8.150 nan 0.000 0.443 249 L N 0.185 121.399 121.223 -0.014 0.000 2.083 249 L HA -0.182 4.160 4.340 0.003 0.000 0.209 249 L C 2.515 179.376 176.870 -0.016 0.000 1.083 249 L CA 2.007 56.837 54.840 -0.016 0.000 0.752 249 L CB -0.782 41.275 42.059 -0.002 0.000 0.899 249 L HN 0.503 nan 8.230 nan 0.000 0.433 250 Q N -1.009 118.804 119.800 0.021 0.000 2.050 250 Q HA -0.188 4.154 4.340 0.003 0.000 0.202 250 Q C 2.256 178.245 176.000 -0.019 0.000 0.980 250 Q CA 1.654 57.501 55.803 0.074 0.000 0.840 250 Q CB -0.406 28.472 28.738 0.235 0.000 0.898 250 Q HN 0.637 nan 8.270 nan 0.000 0.424 251 A N 1.370 124.011 122.820 -0.298 0.000 1.908 251 A HA -0.158 4.164 4.320 0.003 0.000 0.218 251 A C 2.341 179.845 177.584 -0.134 0.000 1.181 251 A CA 1.728 53.449 52.037 -0.525 0.000 0.627 251 A CB -0.810 17.706 19.000 -0.807 0.000 0.818 251 A HN 0.406 nan 8.150 nan 0.000 0.445 252 A N -0.860 121.891 122.820 -0.114 0.000 1.877 252 A HA -0.111 4.211 4.320 0.003 0.000 0.216 252 A C 2.047 179.583 177.584 -0.081 0.000 1.186 252 A CA 1.944 53.936 52.037 -0.075 0.000 0.620 252 A CB -0.480 18.486 19.000 -0.057 0.000 0.822 252 A HN 0.414 nan 8.150 nan 0.000 0.443 253 M N 0.037 119.600 119.600 -0.062 0.000 2.539 253 M HA -0.032 4.450 4.480 0.003 0.000 0.261 253 M C 0.787 177.036 176.300 -0.084 0.000 1.069 253 M CA 0.879 56.146 55.300 -0.055 0.000 1.081 253 M CB -0.993 31.592 32.600 -0.024 0.000 1.412 253 M HN 0.342 nan 8.290 nan 0.000 0.482 254 E N -0.514 119.608 120.200 -0.130 0.000 2.481 254 E HA 0.286 4.638 4.350 0.003 0.000 0.198 254 E C 1.224 177.542 176.600 -0.470 0.000 1.027 254 E CA 0.405 56.659 56.400 -0.244 0.000 0.900 254 E CB 0.220 29.816 29.700 -0.175 0.000 0.993 254 E HN 0.559 nan 8.360 nan 0.000 0.482 255 G N 1.291 109.896 108.800 -0.326 0.000 2.132 255 G HA2 -0.276 3.686 3.960 0.003 0.000 0.234 255 G HA3 -0.276 3.686 3.960 0.003 0.000 0.234 255 G C -0.397 174.326 174.900 -0.294 0.000 0.989 255 G CA -0.098 44.825 45.100 -0.295 0.000 0.676 255 G HN 0.154 nan 8.290 nan 0.000 0.522 256 Y N 0.613 120.848 120.300 -0.108 0.000 2.330 256 Y HA 0.536 5.087 4.550 0.003 0.000 0.336 256 Y C 0.695 176.524 175.900 -0.118 0.000 1.036 256 Y CA -1.288 56.740 58.100 -0.119 0.000 1.125 256 Y CB 1.057 39.406 38.460 -0.185 0.000 1.194 256 Y HN 0.345 nan 8.280 nan 0.000 0.469 257 E N 2.270 122.515 120.200 0.075 0.000 2.360 257 E HA 0.392 4.744 4.350 0.003 0.000 0.269 257 E C -1.484 175.110 176.600 -0.010 0.000 1.022 257 E CA -0.313 56.095 56.400 0.012 0.000 0.887 257 E CB 0.704 30.406 29.700 0.003 0.000 0.990 257 E HN 0.443 nan 8.360 nan 0.000 0.426 258 V N 5.299 125.196 119.914 -0.028 0.000 2.376 258 V HA 0.343 4.465 4.120 0.003 0.000 0.287 258 V C -0.185 175.889 176.094 -0.032 0.000 1.015 258 V CA -0.451 61.822 62.300 -0.045 0.000 0.834 258 V CB 1.224 33.011 31.823 -0.060 0.000 1.001 258 V HN 0.895 nan 8.190 nan 0.000 0.428 259 T N 1.016 115.551 114.554 -0.032 0.000 2.669 259 T HA 0.578 4.930 4.350 0.003 0.000 0.283 259 T C 0.066 174.752 174.700 -0.023 0.000 1.019 259 T CA -0.668 61.419 62.100 -0.022 0.000 1.039 259 T CB 1.803 70.661 68.868 -0.016 0.000 1.374 259 T HN 0.649 nan 8.240 nan 0.000 0.523 260 T N -0.885 113.661 114.554 -0.015 0.000 2.922 260 T HA 0.400 4.752 4.350 0.003 0.000 0.285 260 T C 1.202 175.884 174.700 -0.030 0.000 1.005 260 T CA -0.732 61.359 62.100 -0.016 0.000 1.061 260 T CB 0.918 69.787 68.868 0.002 0.000 1.007 260 T HN 0.482 nan 8.240 nan 0.000 0.502 261 M N 1.093 120.650 119.600 -0.071 0.000 2.213 261 M HA -0.041 4.441 4.480 0.003 0.000 0.263 261 M C 1.283 177.515 176.300 -0.113 0.000 1.062 261 M CA 1.611 56.806 55.300 -0.174 0.000 1.105 261 M CB -1.166 31.192 32.600 -0.403 0.000 1.385 261 M HN 0.712 nan 8.290 nan 0.000 0.417 262 D N 0.121 120.540 120.400 0.031 0.000 2.190 262 D HA -0.167 4.475 4.640 0.003 0.000 0.200 262 D C 1.915 178.262 176.300 0.077 0.000 0.992 262 D CA 1.254 55.335 54.000 0.134 0.000 0.854 262 D CB -0.104 40.753 40.800 0.095 0.000 0.936 262 D HN 0.471 nan 8.370 nan 0.000 0.462 263 E N -0.060 120.163 120.200 0.038 0.000 2.127 263 E HA 0.130 4.482 4.350 0.003 0.000 0.191 263 E C 2.091 178.714 176.600 0.037 0.000 0.964 263 E CA 0.533 56.953 56.400 0.033 0.000 0.832 263 E CB -0.280 29.431 29.700 0.018 0.000 0.790 263 E HN 0.160 nan 8.360 nan 0.000 0.465 264 A N 1.612 124.447 122.820 0.024 0.000 1.972 264 A HA -0.180 4.142 4.320 0.003 0.000 0.219 264 A C 2.577 180.235 177.584 0.123 0.000 1.169 264 A CA 1.543 53.600 52.037 0.033 0.000 0.635 264 A CB -1.138 17.860 19.000 -0.003 0.000 0.810 264 A HN 0.496 nan 8.150 nan 0.000 0.446 265 C N 0.076 119.467 119.300 0.151 0.000 2.403 265 C HA -0.097 4.365 4.460 0.003 0.000 0.279 265 C C 2.250 177.381 174.990 0.235 0.000 1.269 265 C CA 1.199 60.361 59.018 0.241 0.000 1.774 265 C CB -1.298 26.460 27.740 0.031 0.000 1.993 265 C HN 0.598 nan 8.230 nan 0.000 0.496 266 K N 0.845 121.330 120.400 0.142 0.000 2.439 266 K HA 0.012 4.334 4.320 0.003 0.000 0.197 266 K C 1.834 178.504 176.600 0.116 0.000 1.041 266 K CA 1.045 57.405 56.287 0.122 0.000 0.970 266 K CB -0.131 32.418 32.500 0.081 0.000 0.773 266 K HN 0.671 nan 8.250 nan 0.000 0.479 267 E N 0.803 121.065 120.200 0.103 0.000 2.290 267 E HA 0.038 4.390 4.350 0.003 0.000 0.199 267 E C 0.853 177.451 176.600 -0.003 0.000 0.912 267 E CA -0.160 56.266 56.400 0.044 0.000 0.924 267 E CB 0.476 30.180 29.700 0.008 0.000 0.901 267 E HN 0.242 nan 8.360 nan 0.000 0.487 268 G N 1.107 109.866 108.800 -0.068 0.000 2.484 268 G HA2 -0.098 3.864 3.960 0.003 0.000 0.235 268 G HA3 -0.098 3.864 3.960 0.003 0.000 0.235 268 G C 0.403 175.161 174.900 -0.237 0.000 1.282 268 G CA -0.166 44.669 45.100 -0.442 0.000 0.857 268 G HN 0.103 nan 8.290 nan 0.000 0.571 269 N N -0.279 118.252 118.700 -0.281 0.000 2.397 269 N HA 0.164 4.906 4.740 0.003 0.000 0.190 269 N C 0.193 175.671 175.510 -0.053 0.000 1.099 269 N CA 0.312 53.321 53.050 -0.068 0.000 0.876 269 N CB 0.711 39.166 38.487 -0.053 0.000 1.143 269 N HN 0.447 nan 8.380 nan 0.000 0.468 270 I N 0.591 121.005 120.570 -0.260 0.000 2.607 270 I HA 0.314 4.486 4.170 0.003 0.000 0.290 270 I C -1.502 174.410 176.117 -0.342 0.000 1.129 270 I CA -0.633 60.597 61.300 -0.117 0.000 1.042 270 I CB 1.948 39.911 38.000 -0.062 0.000 1.242 270 I HN -0.271 nan 8.210 nan 0.000 0.421 271 F N 5.490 125.439 119.950 -0.003 0.000 2.482 271 F HA 0.650 5.178 4.527 0.003 0.000 0.331 271 F C -0.235 175.558 175.800 -0.012 0.000 1.115 271 F CA -0.966 57.017 58.000 -0.029 0.000 0.955 271 F CB 1.962 40.923 39.000 -0.063 0.000 1.136 271 F HN -0.065 nan 8.300 nan 0.000 0.452 272 V N 1.569 121.550 119.914 0.111 0.000 2.482 272 V HA 0.445 4.567 4.120 0.003 0.000 0.295 272 V C -0.420 175.710 176.094 0.060 0.000 1.026 272 V CA -0.994 61.352 62.300 0.078 0.000 0.856 272 V CB 1.768 33.614 31.823 0.038 0.000 1.001 272 V HN 0.808 nan 8.190 nan 0.000 0.424 273 T N -0.201 114.391 114.554 0.064 0.000 2.733 273 T HA 0.407 4.759 4.350 0.003 0.000 0.294 273 T C 0.713 175.440 174.700 0.046 0.000 0.956 273 T CA 0.163 62.291 62.100 0.046 0.000 0.987 273 T CB 1.194 70.088 68.868 0.044 0.000 0.920 273 T HN 0.864 nan 8.240 nan 0.000 0.470 274 T N -0.370 114.204 114.554 0.033 0.000 3.084 274 T HA 0.229 4.581 4.350 0.003 0.000 0.270 274 T C 0.724 175.443 174.700 0.033 0.000 1.008 274 T CA -0.333 61.784 62.100 0.029 0.000 0.900 274 T CB -0.148 68.724 68.868 0.006 0.000 1.084 274 T HN 0.564 nan 8.240 nan 0.000 0.538 275 T N 1.377 115.954 114.554 0.038 0.000 2.748 275 T HA 0.452 4.804 4.350 0.003 0.000 0.304 275 T C 1.366 176.101 174.700 0.059 0.000 1.041 275 T CA 0.328 62.454 62.100 0.044 0.000 1.033 275 T CB 0.669 69.560 68.868 0.038 0.000 0.995 275 T HN 0.423 nan 8.240 nan 0.000 0.536 276 G N -0.647 108.194 108.800 0.068 0.000 3.502 276 G HA2 0.370 4.332 3.960 0.003 0.000 0.267 276 G HA3 0.370 4.332 3.960 0.003 0.000 0.267 276 G C 0.360 175.308 174.900 0.079 0.000 1.090 276 G CA -0.117 45.031 45.100 0.080 0.000 0.795 276 G HN 0.958 nan 8.290 nan 0.000 0.535 277 C N -0.702 118.639 119.300 0.068 0.000 3.044 277 C HA 0.827 5.289 4.460 0.003 0.000 0.315 277 C C 0.711 175.730 174.990 0.048 0.000 1.320 277 C CA -0.775 58.277 59.018 0.057 0.000 1.582 277 C CB 1.199 28.971 27.740 0.053 0.000 2.039 277 C HN 0.454 nan 8.230 nan 0.000 0.466 278 V N 0.327 120.262 119.914 0.035 0.000 3.237 278 V HA 0.363 4.485 4.120 0.003 0.000 0.305 278 V C 0.183 176.292 176.094 0.025 0.000 1.096 278 V CA 0.584 62.900 62.300 0.027 0.000 1.130 278 V CB 0.125 31.956 31.823 0.014 0.000 1.048 278 V HN 1.076 nan 8.190 nan 0.000 0.484 279 D N 0.100 120.515 120.400 0.024 0.000 2.689 279 D HA -0.169 4.473 4.640 0.003 0.000 0.237 279 D C 0.584 176.897 176.300 0.021 0.000 1.148 279 D CA 0.801 54.815 54.000 0.023 0.000 0.656 279 D CB -0.696 40.117 40.800 0.021 0.000 1.050 279 D HN 0.521 nan 8.370 nan 0.000 0.426 280 I N -0.456 120.115 120.570 0.001 0.000 2.429 280 I HA 0.051 4.223 4.170 0.003 0.000 0.247 280 I C 1.513 177.566 176.117 -0.107 0.000 1.099 280 I CA 0.757 62.035 61.300 -0.036 0.000 1.422 280 I CB -0.058 37.923 38.000 -0.032 0.000 1.112 280 I HN 0.115 nan 8.210 nan 0.000 0.430 281 I N 2.464 122.958 120.570 -0.127 0.000 2.390 281 I HA 0.213 4.385 4.170 0.003 0.000 0.283 281 I C -0.700 175.286 176.117 -0.219 0.000 1.016 281 I CA -0.369 60.766 61.300 -0.275 0.000 1.151 281 I CB 1.456 39.148 38.000 -0.513 0.000 1.293 281 I HN -0.100 nan 8.210 nan 0.000 0.458 282 L N 4.211 125.430 121.223 -0.007 0.000 2.397 282 L HA 0.559 4.901 4.340 0.003 0.000 0.266 282 L C 1.669 178.226 176.870 -0.523 0.000 1.040 282 L CA -0.032 54.658 54.840 -0.251 0.000 0.800 282 L CB 0.714 42.599 42.059 -0.291 0.000 1.324 282 L HN 0.553 nan 8.230 nan 0.000 0.469 283 G N -0.045 108.290 108.800 -0.775 0.000 2.422 283 G HA2 -0.241 3.721 3.960 0.003 0.000 0.218 283 G HA3 -0.241 3.721 3.960 0.003 0.000 0.218 283 G C 1.479 175.858 174.900 -0.868 0.000 1.146 283 G CA 0.921 45.026 45.100 -1.659 0.000 0.769 283 G HN 0.732 nan 8.290 nan 0.000 0.547 284 R N -0.322 119.813 120.500 -0.608 0.000 2.159 284 R HA -0.084 4.258 4.340 0.003 0.000 0.237 284 R C 1.993 178.039 176.300 -0.422 0.000 1.131 284 R CA 1.897 57.735 56.100 -0.438 0.000 0.982 284 R CB -0.733 29.300 30.300 -0.444 0.000 0.868 284 R HN 0.543 nan 8.270 nan 0.000 0.453 285 H N -0.775 118.076 119.070 -0.365 0.000 2.355 285 H HA 0.071 4.629 4.556 0.003 0.000 0.303 285 H C 1.588 176.685 175.328 -0.385 0.000 1.061 285 H CA 1.282 57.099 56.048 -0.386 0.000 1.368 285 H CB -0.138 29.302 29.762 -0.538 0.000 1.412 285 H HN 0.046 nan 8.280 nan 0.000 0.523 286 F N 1.803 121.539 119.950 -0.356 0.000 2.115 286 F HA -0.220 4.309 4.527 0.003 0.000 0.300 286 F C 2.109 177.805 175.800 -0.173 0.000 1.092 286 F CA 1.575 59.366 58.000 -0.347 0.000 1.245 286 F CB -0.440 38.211 39.000 -0.583 0.000 0.995 286 F HN 0.248 nan 8.300 nan 0.000 0.481 287 E N -0.967 119.234 120.200 0.001 0.000 2.333 287 E HA -0.229 4.123 4.350 0.003 0.000 0.198 287 E C 1.872 178.504 176.600 0.054 0.000 1.007 287 E CA 0.824 57.266 56.400 0.070 0.000 0.845 287 E CB -0.183 29.550 29.700 0.056 0.000 0.766 287 E HN 0.411 nan 8.360 nan 0.000 0.507 288 Q N -0.380 119.444 119.800 0.039 0.000 2.391 288 Q HA 0.144 4.486 4.340 0.003 0.000 0.211 288 Q C 0.306 176.389 176.000 0.139 0.000 0.908 288 Q CA 0.109 55.954 55.803 0.070 0.000 0.920 288 Q CB 0.458 29.225 28.738 0.049 0.000 1.056 288 Q HN 0.169 nan 8.270 nan 0.000 0.523 289 M N 1.669 121.346 119.600 0.128 0.000 2.250 289 M HA -0.010 4.472 4.480 0.003 0.000 0.337 289 M C 0.094 176.549 176.300 0.259 0.000 1.161 289 M CA 0.669 56.075 55.300 0.177 0.000 1.088 289 M CB 0.339 32.982 32.600 0.072 0.000 1.639 289 M HN -0.062 nan 8.290 nan 0.000 0.447 290 K N 1.348 121.859 120.400 0.185 0.000 2.276 290 K HA 0.027 4.349 4.320 0.003 0.000 0.259 290 K C -0.421 176.108 176.600 -0.119 0.000 1.001 290 K CA -0.380 55.922 56.287 0.025 0.000 0.927 290 K CB 0.204 32.729 32.500 0.041 0.000 0.969 290 K HN 0.518 nan 8.250 nan 0.000 0.490 291 D N 1.319 121.446 120.400 -0.456 0.000 2.488 291 D HA -0.089 4.553 4.640 0.003 0.000 0.238 291 D C -0.135 176.121 176.300 -0.073 0.000 1.138 291 D CA 0.855 54.650 54.000 -0.342 0.000 0.873 291 D CB 0.261 40.841 40.800 -0.366 0.000 1.183 291 D HN 0.491 nan 8.370 nan 0.000 0.458 292 D N 1.009 121.415 120.400 0.011 0.000 2.945 292 D HA -0.192 4.450 4.640 0.003 0.000 0.225 292 D C -0.731 175.624 176.300 0.092 0.000 1.158 292 D CA 0.978 55.012 54.000 0.056 0.000 0.805 292 D CB -1.270 39.548 40.800 0.031 0.000 1.098 292 D HN 0.530 nan 8.370 nan 0.000 0.426 293 A N 0.390 123.291 122.820 0.135 0.000 2.488 293 A HA 0.432 4.754 4.320 0.003 0.000 0.249 293 A C 0.772 178.492 177.584 0.226 0.000 1.083 293 A CA 0.002 52.170 52.037 0.219 0.000 0.768 293 A CB 0.348 19.544 19.000 0.327 0.000 1.017 293 A HN 0.333 nan 8.150 nan 0.000 0.496 294 I N 3.372 124.075 120.570 0.223 0.000 2.312 294 I HA 0.233 4.405 4.170 0.003 0.000 0.291 294 I C -0.471 175.807 176.117 0.268 0.000 1.031 294 I CA -0.203 61.216 61.300 0.198 0.000 1.293 294 I CB 1.183 39.262 38.000 0.131 0.000 1.403 294 I HN 0.290 nan 8.210 nan 0.000 0.484 295 V N 6.463 126.520 119.914 0.239 0.000 2.459 295 V HA 0.545 4.667 4.120 0.003 0.000 0.295 295 V C -0.101 176.105 176.094 0.187 0.000 1.029 295 V CA -0.454 61.985 62.300 0.232 0.000 0.874 295 V CB 1.560 33.501 31.823 0.198 0.000 0.985 295 V HN 1.004 nan 8.190 nan 0.000 0.438 296 C N 2.696 122.097 119.300 0.167 0.000 3.288 296 C HA 0.858 5.320 4.460 0.003 0.000 0.318 296 C C -0.937 174.126 174.990 0.123 0.000 1.356 296 C CA -0.997 58.105 59.018 0.140 0.000 1.359 296 C CB 1.292 29.105 27.740 0.122 0.000 1.688 296 C HN 0.876 nan 8.230 nan 0.000 0.467 297 N N -0.221 118.549 118.700 0.118 0.000 2.238 297 N HA 0.704 5.446 4.740 0.003 0.000 0.302 297 N C -0.656 174.916 175.510 0.103 0.000 1.072 297 N CA -0.723 52.390 53.050 0.105 0.000 0.792 297 N CB 1.849 40.402 38.487 0.110 0.000 1.425 297 N HN 0.938 nan 8.380 nan 0.000 0.478 298 I N 0.974 121.598 120.570 0.089 0.000 4.338 298 I HA 0.499 4.671 4.170 0.003 0.000 0.329 298 I C 0.530 176.697 176.117 0.083 0.000 1.378 298 I CA -0.307 61.045 61.300 0.086 0.000 1.170 298 I CB 0.165 38.211 38.000 0.077 0.000 1.206 298 I HN 0.651 nan 8.210 nan 0.000 0.432 299 G N -0.340 108.511 108.800 0.084 0.000 2.406 299 G HA2 -0.009 3.953 3.960 0.003 0.000 0.251 299 G HA3 -0.009 3.953 3.960 0.003 0.000 0.251 299 G C 0.619 175.585 174.900 0.110 0.000 1.271 299 G CA 0.091 45.242 45.100 0.085 0.000 0.859 299 G HN 0.378 nan 8.290 nan 0.000 0.540 300 H N 1.811 120.844 119.070 -0.062 0.000 2.375 300 H HA -0.192 4.366 4.556 0.003 0.000 0.289 300 H C 0.364 175.586 175.328 -0.177 0.000 1.121 300 H CA 1.353 57.297 56.048 -0.174 0.000 1.207 300 H CB -0.188 29.355 29.762 -0.365 0.000 1.355 300 H HN 0.333 nan 8.280 nan 0.000 0.486 301 F N -0.047 119.861 119.950 -0.070 0.000 2.457 301 F HA 0.188 4.717 4.527 0.003 0.000 0.330 301 F C 1.242 177.011 175.800 -0.051 0.000 1.069 301 F CA -0.851 57.052 58.000 -0.162 0.000 1.009 301 F CB 0.810 39.701 39.000 -0.182 0.000 1.276 301 F HN 0.153 nan 8.300 nan 0.000 0.492 302 D N 0.002 120.519 120.400 0.195 0.000 2.587 302 D HA 0.026 4.668 4.640 0.003 0.000 0.233 302 D C 0.713 177.053 176.300 0.067 0.000 1.213 302 D CA 0.247 54.312 54.000 0.108 0.000 0.827 302 D CB -0.410 40.435 40.800 0.077 0.000 1.006 302 D HN 0.290 nan 8.370 nan 0.000 0.490 303 V N -3.446 116.507 119.914 0.066 0.000 3.647 303 V HA 0.216 4.338 4.120 0.003 0.000 0.279 303 V C 1.530 177.653 176.094 0.049 0.000 1.314 303 V CA 0.119 62.436 62.300 0.028 0.000 1.125 303 V CB -0.272 31.543 31.823 -0.014 0.000 0.907 303 V HN -0.013 nan 8.190 nan 0.000 0.434 304 E N 1.230 121.471 120.200 0.068 0.000 2.170 304 E HA 0.247 4.599 4.350 0.003 0.000 0.191 304 E C 0.360 176.986 176.600 0.044 0.000 0.981 304 E CA 0.617 57.050 56.400 0.054 0.000 0.830 304 E CB 0.283 30.019 29.700 0.060 0.000 0.775 304 E HN 0.604 nan 8.360 nan 0.000 0.470 305 I N 1.700 122.313 120.570 0.072 0.000 2.412 305 I HA 0.103 4.275 4.170 0.003 0.000 0.296 305 I C -0.288 175.919 176.117 0.149 0.000 0.987 305 I CA -0.762 60.596 61.300 0.097 0.000 1.180 305 I CB 1.470 39.557 38.000 0.144 0.000 1.340 305 I HN -0.203 nan 8.210 nan 0.000 0.455 306 D N 5.649 126.177 120.400 0.212 0.000 2.470 306 D HA 0.141 4.783 4.640 0.003 0.000 0.226 306 D C 0.823 177.277 176.300 0.256 0.000 1.196 306 D CA 0.017 54.155 54.000 0.229 0.000 0.979 306 D CB 0.924 41.865 40.800 0.235 0.000 1.059 306 D HN 0.245 nan 8.370 nan 0.000 0.515 307 V N 3.605 123.609 119.914 0.150 0.000 2.591 307 V HA -0.205 3.917 4.120 0.003 0.000 0.249 307 V C 2.070 178.186 176.094 0.036 0.000 1.053 307 V CA 1.183 63.519 62.300 0.060 0.000 1.068 307 V CB -0.321 31.556 31.823 0.091 0.000 0.689 307 V HN 0.359 nan 8.190 nan 0.000 0.462 308 K N -0.017 120.433 120.400 0.082 0.000 2.032 308 K HA -0.250 4.072 4.320 0.003 0.000 0.209 308 K C 1.721 178.351 176.600 0.051 0.000 1.048 308 K CA 1.991 58.315 56.287 0.060 0.000 0.927 308 K CB -0.817 31.722 32.500 0.066 0.000 0.712 308 K HN 0.607 nan 8.250 nan 0.000 0.441 309 W N 1.411 122.664 121.300 -0.080 0.000 2.335 309 W HA -0.169 4.492 4.660 0.003 0.000 0.311 309 W C 1.592 177.970 176.519 -0.235 0.000 1.213 309 W CA 1.464 58.744 57.345 -0.108 0.000 1.274 309 W CB -0.234 29.200 29.460 -0.044 0.000 1.148 309 W HN -0.007 nan 8.180 nan 0.000 0.498 310 L N 0.785 122.023 121.223 0.025 0.000 2.013 310 L HA -0.338 4.004 4.340 0.003 0.000 0.212 310 L C 2.265 178.924 176.870 -0.352 0.000 1.073 310 L CA 1.836 56.430 54.840 -0.411 0.000 0.753 310 L CB -0.991 40.441 42.059 -1.044 0.000 0.890 310 L HN 0.084 nan 8.230 nan 0.000 0.432 311 N N 0.061 118.674 118.700 -0.145 0.000 2.223 311 N HA -0.178 4.564 4.740 0.003 0.000 0.185 311 N C 1.341 176.801 175.510 -0.085 0.000 1.016 311 N CA 1.233 54.306 53.050 0.038 0.000 0.863 311 N CB -0.110 38.420 38.487 0.071 0.000 0.983 311 N HN 0.490 nan 8.380 nan 0.000 0.429 312 E N -0.617 119.456 120.200 -0.212 0.000 2.474 312 E HA 0.193 4.545 4.350 0.003 0.000 0.195 312 E C 0.470 176.810 176.600 -0.434 0.000 1.039 312 E CA -0.045 56.201 56.400 -0.258 0.000 0.881 312 E CB 0.344 29.919 29.700 -0.208 0.000 0.970 312 E HN 0.336 nan 8.360 nan 0.000 0.486 313 N N 0.197 118.504 118.700 -0.655 0.000 2.166 313 N HA 0.103 4.845 4.740 0.003 0.000 0.222 313 N C 0.117 175.324 175.510 -0.504 0.000 1.282 313 N CA 0.045 52.619 53.050 -0.794 0.000 0.890 313 N CB 1.011 38.450 38.487 -1.746 0.000 1.114 313 N HN -0.034 nan 8.380 nan 0.000 0.494 314 A N 1.158 123.765 122.820 -0.355 0.000 2.462 314 A HA 0.214 4.536 4.320 0.003 0.000 0.243 314 A C 1.608 179.157 177.584 -0.058 0.000 1.076 314 A CA -0.125 51.849 52.037 -0.105 0.000 0.773 314 A CB 0.594 19.657 19.000 0.106 0.000 1.010 314 A HN -0.039 nan 8.150 nan 0.000 0.493 315 V N 1.360 121.262 119.914 -0.019 0.000 2.407 315 V HA -0.083 4.039 4.120 0.003 0.000 0.248 315 V C 0.982 177.071 176.094 -0.009 0.000 1.055 315 V CA 2.489 64.778 62.300 -0.017 0.000 1.049 315 V CB -1.006 30.819 31.823 0.003 0.000 0.662 315 V HN 1.064 nan 8.190 nan 0.000 0.455 316 E N -0.980 119.227 120.200 0.012 0.000 2.388 316 E HA 0.463 4.815 4.350 0.003 0.000 0.281 316 E C -0.890 175.697 176.600 -0.021 0.000 1.046 316 E CA -0.975 55.420 56.400 -0.007 0.000 0.825 316 E CB 1.485 31.177 29.700 -0.015 0.000 1.243 316 E HN 0.138 nan 8.360 nan 0.000 0.438 317 K N 1.914 122.255 120.400 -0.098 0.000 2.345 317 K HA 0.580 4.902 4.320 0.003 0.000 0.255 317 K C -1.798 174.664 176.600 -0.229 0.000 0.934 317 K CA -0.795 55.321 56.287 -0.285 0.000 0.801 317 K CB 2.096 34.327 32.500 -0.450 0.000 1.137 317 K HN 0.370 nan 8.250 nan 0.000 0.424 318 V N 4.269 124.042 119.914 -0.235 0.000 2.483 318 V HA 0.246 4.368 4.120 0.003 0.000 0.297 318 V C -0.439 175.562 176.094 -0.154 0.000 1.027 318 V CA -1.083 61.129 62.300 -0.148 0.000 0.855 318 V CB 1.504 33.276 31.823 -0.086 0.000 0.995 318 V HN 0.906 nan 8.190 nan 0.000 0.424 319 N N 4.728 123.355 118.700 -0.121 0.000 2.470 319 N HA 0.143 4.885 4.740 0.003 0.000 0.268 319 N C 0.514 175.987 175.510 -0.061 0.000 1.136 319 N CA -0.469 52.523 53.050 -0.096 0.000 0.961 319 N CB 1.322 39.765 38.487 -0.074 0.000 1.067 319 N HN 0.527 nan 8.380 nan 0.000 0.468 320 I N 2.645 123.185 120.570 -0.049 0.000 2.480 320 I HA -0.047 4.125 4.170 0.003 0.000 0.251 320 I C 0.917 177.019 176.117 -0.025 0.000 1.124 320 I CA 1.357 62.639 61.300 -0.030 0.000 1.444 320 I CB -0.929 37.060 38.000 -0.017 0.000 1.098 320 I HN 0.702 nan 8.210 nan 0.000 0.428 321 K N -0.559 119.823 120.400 -0.029 0.000 2.735 321 K HA 0.362 4.684 4.320 0.003 0.000 0.295 321 K C -3.154 173.422 176.600 -0.040 0.000 1.052 321 K CA -1.407 54.863 56.287 -0.027 0.000 0.853 321 K CB 0.450 32.939 32.500 -0.019 0.000 1.535 321 K HN -0.385 nan 8.250 nan 0.000 0.383 322 P HA -0.028 nan 4.420 nan 0.000 0.261 322 P C -0.820 176.415 177.300 -0.109 0.000 1.173 322 P CA 0.783 63.835 63.100 -0.081 0.000 0.760 322 P CB 0.293 31.952 31.700 -0.069 0.000 0.783 323 Q N -0.663 119.037 119.800 -0.166 0.000 2.481 323 Q HA -0.146 4.196 4.340 0.003 0.000 0.258 323 Q C -0.772 175.197 176.000 -0.051 0.000 0.961 323 Q CA 1.033 56.738 55.803 -0.164 0.000 1.121 323 Q CB -2.107 26.505 28.738 -0.209 0.000 1.503 323 Q HN 0.280 nan 8.270 nan 0.000 0.544 324 V N 0.764 120.658 119.914 -0.034 0.000 2.509 324 V HA 0.457 4.579 4.120 0.003 0.000 0.289 324 V C -0.529 175.557 176.094 -0.012 0.000 1.026 324 V CA -0.854 61.447 62.300 0.000 0.000 0.872 324 V CB 2.080 33.903 31.823 -0.000 0.000 1.017 324 V HN 0.061 nan 8.190 nan 0.000 0.436 325 D N 3.374 123.780 120.400 0.009 0.000 2.481 325 D HA 0.484 5.126 4.640 0.003 0.000 0.244 325 D C -0.458 175.822 176.300 -0.033 0.000 1.057 325 D CA -0.636 53.317 54.000 -0.078 0.000 0.848 325 D CB 2.982 43.681 40.800 -0.168 0.000 1.388 325 D HN 0.364 nan 8.370 nan 0.000 0.475 326 R N 2.278 122.712 120.500 -0.110 0.000 2.320 326 R HA 0.288 4.630 4.340 0.003 0.000 0.319 326 R C -1.082 175.184 176.300 -0.057 0.000 0.969 326 R CA -0.536 55.562 56.100 -0.003 0.000 0.857 326 R CB 0.350 30.653 30.300 0.005 0.000 1.160 326 R HN 0.306 nan 8.270 nan 0.000 0.491 327 Y N 3.173 123.484 120.300 0.018 0.000 2.320 327 Y HA 0.300 4.852 4.550 0.003 0.000 0.324 327 Y C -0.009 175.907 175.900 0.027 0.000 1.190 327 Y CA -0.785 57.319 58.100 0.005 0.000 1.215 327 Y CB 1.161 39.609 38.460 -0.020 0.000 1.221 327 Y HN 0.406 nan 8.280 nan 0.000 0.486 328 L N 4.232 125.556 121.223 0.169 0.000 2.305 328 L HA 0.534 4.876 4.340 0.003 0.000 0.284 328 L C -1.357 175.584 176.870 0.119 0.000 1.013 328 L CA -0.374 54.540 54.840 0.124 0.000 0.819 328 L CB 0.460 42.562 42.059 0.072 0.000 1.227 328 L HN 0.536 nan 8.230 nan 0.000 0.417 329 L N 4.789 126.093 121.223 0.136 0.000 2.379 329 L HA 0.411 4.753 4.340 0.003 0.000 0.269 329 L C 1.335 178.250 176.870 0.074 0.000 1.084 329 L CA -0.767 54.143 54.840 0.116 0.000 0.802 329 L CB 1.088 43.254 42.059 0.179 0.000 1.175 329 L HN 0.687 nan 8.230 nan 0.000 0.448 330 K N 1.122 121.548 120.400 0.044 0.000 2.173 330 K HA -0.205 4.117 4.320 0.003 0.000 0.207 330 K C 1.393 178.003 176.600 0.016 0.000 1.046 330 K CA 1.748 58.048 56.287 0.021 0.000 0.929 330 K CB -0.221 32.284 32.500 0.008 0.000 0.720 330 K HN 0.649 nan 8.250 nan 0.000 0.453 331 N N -0.028 118.676 118.700 0.007 0.000 2.571 331 N HA -0.049 4.693 4.740 0.003 0.000 0.189 331 N C 0.994 176.469 175.510 -0.059 0.000 1.154 331 N CA 1.155 54.163 53.050 -0.069 0.000 0.907 331 N CB 0.147 38.527 38.487 -0.177 0.000 0.977 331 N HN 0.270 nan 8.380 nan 0.000 0.449 332 G N -0.974 107.851 108.800 0.042 0.000 2.157 332 G HA2 -0.267 3.695 3.960 0.003 0.000 0.248 332 G HA3 -0.267 3.695 3.960 0.003 0.000 0.248 332 G C -0.445 174.602 174.900 0.246 0.000 0.979 332 G CA 0.137 45.303 45.100 0.110 0.000 0.650 332 G HN 0.663 nan 8.290 nan 0.000 0.529 333 H N 0.063 119.178 119.070 0.076 0.000 2.473 333 H HA 0.592 5.150 4.556 0.003 0.000 0.327 333 H C 0.473 175.861 175.328 0.099 0.000 1.105 333 H CA -0.886 55.213 56.048 0.086 0.000 1.280 333 H CB 0.923 30.743 29.762 0.096 0.000 1.450 333 H HN 0.096 nan 8.280 nan 0.000 0.492 334 R N 1.789 122.398 120.500 0.181 0.000 2.536 334 R HA 0.388 4.730 4.340 0.003 0.000 0.279 334 R C -0.683 175.715 176.300 0.164 0.000 1.001 334 R CA -0.456 55.735 56.100 0.151 0.000 1.027 334 R CB 0.776 31.136 30.300 0.100 0.000 1.096 334 R HN 0.474 nan 8.270 nan 0.000 0.502 335 I N 3.382 124.068 120.570 0.193 0.000 2.512 335 I HA 0.318 4.490 4.170 0.003 0.000 0.287 335 I C -0.530 175.730 176.117 0.239 0.000 1.069 335 I CA -0.514 60.910 61.300 0.207 0.000 1.056 335 I CB 1.743 39.855 38.000 0.187 0.000 1.229 335 I HN 0.538 nan 8.210 nan 0.000 0.429 336 I N 6.250 126.941 120.570 0.200 0.000 2.291 336 I HA 0.282 4.454 4.170 0.003 0.000 0.290 336 I C -0.021 176.222 176.117 0.210 0.000 1.050 336 I CA -0.278 61.134 61.300 0.186 0.000 1.245 336 I CB 1.230 39.307 38.000 0.127 0.000 1.405 336 I HN 0.282 nan 8.210 nan 0.000 0.478 337 L N 7.475 128.855 121.223 0.261 0.000 2.312 337 L HA 0.541 4.883 4.340 0.003 0.000 0.281 337 L C -0.712 176.268 176.870 0.184 0.000 1.070 337 L CA -0.614 54.376 54.840 0.249 0.000 0.805 337 L CB 1.371 43.642 42.059 0.353 0.000 1.174 337 L HN 0.522 nan 8.230 nan 0.000 0.434 338 L N 4.604 125.921 121.223 0.157 0.000 2.329 338 L HA 0.432 4.774 4.340 0.003 0.000 0.279 338 L C 1.004 177.946 176.870 0.120 0.000 1.014 338 L CA -0.570 54.340 54.840 0.116 0.000 0.814 338 L CB 1.601 43.722 42.059 0.104 0.000 1.257 338 L HN 0.872 nan 8.230 nan 0.000 0.424 339 A N 2.331 125.196 122.820 0.076 0.000 2.774 339 A HA -0.263 4.059 4.320 0.003 0.000 0.290 339 A C 0.875 178.581 177.584 0.203 0.000 1.484 339 A CA 1.408 53.494 52.037 0.082 0.000 0.863 339 A CB -1.906 17.175 19.000 0.135 0.000 0.989 339 A HN 1.011 nan 8.150 nan 0.000 0.554 340 E N -3.758 116.553 120.200 0.185 0.000 2.539 340 E HA -0.200 4.152 4.350 0.003 0.000 0.253 340 E C 1.227 177.958 176.600 0.218 0.000 1.145 340 E CA 1.401 57.941 56.400 0.233 0.000 0.738 340 E CB -1.760 28.128 29.700 0.314 0.000 1.308 340 E HN 2.496 nan 8.360 nan 0.000 0.409 341 G N -0.548 108.368 108.800 0.194 0.000 2.159 341 G HA2 -0.367 3.595 3.960 0.003 0.000 0.256 341 G HA3 -0.367 3.595 3.960 0.003 0.000 0.256 341 G C 0.293 175.292 174.900 0.165 0.000 0.977 341 G CA 0.621 45.822 45.100 0.168 0.000 0.652 341 G HN 0.295 nan 8.290 nan 0.000 0.531 342 R N -1.144 119.477 120.500 0.202 0.000 2.606 342 R HA 0.667 5.009 4.340 0.003 0.000 0.249 342 R C 0.442 176.854 176.300 0.187 0.000 1.127 342 R CA -1.161 55.060 56.100 0.201 0.000 1.133 342 R CB 0.256 30.720 30.300 0.274 0.000 1.243 342 R HN 0.056 nan 8.270 nan 0.000 0.558 343 L N 1.649 122.979 121.223 0.178 0.000 2.700 343 L HA -0.121 4.221 4.340 0.003 0.000 0.276 343 L C 1.327 178.279 176.870 0.136 0.000 1.200 343 L CA 0.802 55.729 54.840 0.144 0.000 0.951 343 L CB 0.214 42.351 42.059 0.131 0.000 1.226 343 L HN 0.538 nan 8.230 nan 0.000 0.489 344 V N 4.804 124.787 119.914 0.115 0.000 2.453 344 V HA -0.209 3.913 4.120 0.003 0.000 0.247 344 V C 2.056 178.203 176.094 0.087 0.000 1.048 344 V CA 1.802 64.164 62.300 0.103 0.000 1.049 344 V CB -0.291 31.590 31.823 0.096 0.000 0.672 344 V HN 1.108 nan 8.190 nan 0.000 0.457 345 N N 0.604 119.353 118.700 0.082 0.000 2.142 345 N HA -0.172 4.570 4.740 0.003 0.000 0.186 345 N C 1.696 177.240 175.510 0.058 0.000 1.023 345 N CA 2.109 55.206 53.050 0.080 0.000 0.852 345 N CB -0.790 37.762 38.487 0.109 0.000 0.998 345 N HN 0.506 nan 8.380 nan 0.000 0.424 346 L N -0.503 120.739 121.223 0.032 0.000 2.341 346 L HA 0.222 4.564 4.340 0.003 0.000 0.214 346 L C 2.354 179.286 176.870 0.104 0.000 1.115 346 L CA 0.791 55.649 54.840 0.029 0.000 0.820 346 L CB -0.199 41.828 42.059 -0.053 0.000 0.944 346 L HN 0.344 nan 8.230 nan 0.000 0.452 347 G N -2.005 106.870 108.800 0.125 0.000 2.595 347 G HA2 -0.099 3.863 3.960 0.003 0.000 0.213 347 G HA3 -0.099 3.863 3.960 0.003 0.000 0.213 347 G C 1.181 176.119 174.900 0.064 0.000 1.141 347 G CA 0.383 45.570 45.100 0.144 0.000 0.806 347 G HN 0.384 nan 8.290 nan 0.000 0.530 348 C N 0.160 119.496 119.300 0.059 0.000 3.336 348 C HA 0.787 5.249 4.460 0.003 0.000 0.291 348 C C 1.193 176.211 174.990 0.046 0.000 1.363 348 C CA -0.017 59.023 59.018 0.037 0.000 1.737 348 C CB -0.697 27.066 27.740 0.038 0.000 2.274 348 C HN 0.584 nan 8.230 nan 0.000 0.663 349 A N -0.086 122.769 122.820 0.060 0.000 2.583 349 A HA 0.758 5.080 4.320 0.003 0.000 0.299 349 A C -0.074 177.552 177.584 0.071 0.000 1.258 349 A CA -0.196 51.880 52.037 0.065 0.000 0.682 349 A CB 0.323 19.365 19.000 0.070 0.000 1.332 349 A HN 0.020 nan 8.150 nan 0.000 0.485 350 M N 1.122 120.769 119.600 0.077 0.000 2.626 350 M HA 0.297 4.779 4.480 0.003 0.000 0.262 350 M C 0.983 177.325 176.300 0.070 0.000 1.256 350 M CA 0.899 56.247 55.300 0.080 0.000 0.981 350 M CB -1.174 31.481 32.600 0.091 0.000 1.492 350 M HN 1.533 nan 8.290 nan 0.000 0.474 351 G N 0.935 109.767 108.800 0.054 0.000 2.598 351 G HA2 -0.221 3.740 3.960 0.003 0.000 0.244 351 G HA3 -0.221 3.740 3.960 0.003 0.000 0.244 351 G C -0.568 174.407 174.900 0.126 0.000 1.302 351 G CA -0.499 44.606 45.100 0.010 0.000 0.903 351 G HN 0.645 nan 8.290 nan 0.000 0.575 352 H N 1.399 120.464 119.070 -0.008 0.000 2.607 352 H HA 0.376 4.934 4.556 0.003 0.000 0.367 352 H C -1.746 173.595 175.328 0.021 0.000 1.181 352 H CA -0.929 55.121 56.048 0.003 0.000 1.402 352 H CB 0.565 30.309 29.762 -0.030 0.000 1.474 352 H HN 0.362 nan 8.280 nan 0.000 0.596 353 P HA -0.020 nan 4.420 nan 0.000 0.271 353 P C 0.240 177.615 177.300 0.124 0.000 1.233 353 P CA -0.056 63.123 63.100 0.131 0.000 0.789 353 P CB 0.742 32.514 31.700 0.121 0.000 0.951 354 S N 0.055 115.830 115.700 0.125 0.000 2.356 354 S HA -0.176 4.296 4.470 0.003 0.000 0.223 354 S C 1.605 176.284 174.600 0.131 0.000 1.032 354 S CA 1.004 59.272 58.200 0.114 0.000 1.005 354 S CB -1.145 62.124 63.200 0.116 0.000 0.867 354 S HN 0.475 nan 8.310 nan 0.000 0.449 355 F N 2.091 122.065 119.950 0.040 0.000 2.091 355 F HA -0.176 4.353 4.527 0.003 0.000 0.299 355 F C 2.390 178.195 175.800 0.008 0.000 1.103 355 F CA 1.301 59.333 58.000 0.053 0.000 1.228 355 F CB -0.589 38.436 39.000 0.041 0.000 0.984 355 F HN 0.042 nan 8.300 nan 0.000 0.477 356 V N 0.140 120.115 119.914 0.102 0.000 2.548 356 V HA -0.244 3.878 4.120 0.003 0.000 0.249 356 V C 2.181 178.179 176.094 -0.159 0.000 1.055 356 V CA 1.480 63.762 62.300 -0.029 0.000 1.065 356 V CB -0.223 31.654 31.823 0.089 0.000 0.681 356 V HN 0.303 nan 8.190 nan 0.000 0.462 357 M N -0.641 118.859 119.600 -0.168 0.000 2.374 357 M HA -0.057 4.425 4.480 0.003 0.000 0.264 357 M C 2.411 178.439 176.300 -0.454 0.000 1.067 357 M CA 1.676 56.709 55.300 -0.446 0.000 1.103 357 M CB -1.559 30.785 32.600 -0.427 0.000 1.402 357 M HN 0.456 nan 8.290 nan 0.000 0.444 358 S N 0.568 116.153 115.700 -0.192 0.000 2.399 358 S HA -0.143 4.329 4.470 0.003 0.000 0.231 358 S C 1.713 176.291 174.600 -0.037 0.000 1.022 358 S CA 1.571 59.763 58.200 -0.014 0.000 0.983 358 S CB -0.081 63.166 63.200 0.078 0.000 0.803 358 S HN 0.471 nan 8.310 nan 0.000 0.480 359 N N 1.079 119.587 118.700 -0.320 0.000 2.058 359 N HA -0.018 4.724 4.740 0.003 0.000 0.191 359 N C 1.992 177.399 175.510 -0.171 0.000 1.037 359 N CA 1.855 54.668 53.050 -0.395 0.000 0.848 359 N CB -0.469 37.694 38.487 -0.541 0.000 1.021 359 N HN 0.338 nan 8.380 nan 0.000 0.422 360 S N 0.208 115.795 115.700 -0.188 0.000 2.348 360 S HA -0.074 4.398 4.470 0.003 0.000 0.221 360 S C 1.635 176.293 174.600 0.096 0.000 1.033 360 S CA 0.893 59.037 58.200 -0.093 0.000 1.010 360 S CB -0.496 62.581 63.200 -0.205 0.000 0.891 360 S HN 0.233 nan 8.310 nan 0.000 0.442 361 F N 2.274 122.230 119.950 0.009 0.000 2.216 361 F HA -0.044 4.485 4.527 0.003 0.000 0.300 361 F C 2.736 178.546 175.800 0.018 0.000 1.085 361 F CA 0.485 58.495 58.000 0.018 0.000 1.326 361 F CB -1.881 37.124 39.000 0.008 0.000 1.027 361 F HN 0.164 nan 8.300 nan 0.000 0.497 362 T N -0.273 114.399 114.554 0.197 0.000 2.777 362 T HA -0.152 4.200 4.350 0.003 0.000 0.266 362 T C 1.972 176.733 174.700 0.102 0.000 1.040 362 T CA 1.185 63.363 62.100 0.130 0.000 1.141 362 T CB -0.275 68.668 68.868 0.125 0.000 0.868 362 T HN 0.252 nan 8.240 nan 0.000 0.444 363 N N 0.816 119.570 118.700 0.089 0.000 2.120 363 N HA -0.100 4.642 4.740 0.003 0.000 0.188 363 N C 2.093 177.656 175.510 0.088 0.000 1.024 363 N CA 0.931 54.026 53.050 0.075 0.000 0.852 363 N CB -0.096 38.428 38.487 0.062 0.000 1.003 363 N HN 0.391 nan 8.380 nan 0.000 0.424 364 Q N 0.745 120.623 119.800 0.130 0.000 2.050 364 Q HA -0.076 4.266 4.340 0.003 0.000 0.202 364 Q C 2.335 178.371 176.000 0.060 0.000 0.980 364 Q CA 0.920 56.792 55.803 0.115 0.000 0.840 364 Q CB -0.480 28.368 28.738 0.184 0.000 0.898 364 Q HN 0.230 nan 8.270 nan 0.000 0.424 365 V N 1.055 121.005 119.914 0.060 0.000 2.343 365 V HA -0.278 3.844 4.120 0.003 0.000 0.247 365 V C 2.399 178.486 176.094 -0.011 0.000 1.051 365 V CA 1.676 63.985 62.300 0.015 0.000 1.036 365 V CB -0.592 31.245 31.823 0.024 0.000 0.654 365 V HN 0.336 nan 8.190 nan 0.000 0.451 366 M N -0.074 119.534 119.600 0.014 0.000 2.117 366 M HA -0.154 4.328 4.480 0.003 0.000 0.262 366 M C 2.371 178.670 176.300 -0.003 0.000 1.065 366 M CA 2.121 57.424 55.300 0.005 0.000 1.114 366 M CB -0.548 32.079 32.600 0.045 0.000 1.361 366 M HN 0.409 nan 8.290 nan 0.000 0.408 367 A N -0.374 122.445 122.820 -0.002 0.000 1.930 367 A HA -0.160 4.162 4.320 0.003 0.000 0.217 367 A C 2.094 179.636 177.584 -0.070 0.000 1.175 367 A CA 1.192 53.200 52.037 -0.047 0.000 0.627 367 A CB -0.484 18.497 19.000 -0.033 0.000 0.815 367 A HN 0.426 nan 8.150 nan 0.000 0.443 368 Q N -0.284 119.492 119.800 -0.040 0.000 2.084 368 Q HA -0.091 4.251 4.340 0.003 0.000 0.202 368 Q C 2.086 178.085 176.000 -0.001 0.000 0.978 368 Q CA 1.422 57.204 55.803 -0.035 0.000 0.844 368 Q CB -0.375 28.334 28.738 -0.048 0.000 0.898 368 Q HN 0.783 nan 8.270 nan 0.000 0.426 369 I N 0.714 121.265 120.570 -0.033 0.000 2.353 369 I HA -0.209 3.963 4.170 0.003 0.000 0.248 369 I C 2.243 178.341 176.117 -0.032 0.000 1.119 369 I CA 0.740 62.016 61.300 -0.041 0.000 1.417 369 I CB -0.101 37.801 38.000 -0.162 0.000 1.078 369 I HN 0.095 nan 8.210 nan 0.000 0.421 370 E N 0.609 120.810 120.200 0.002 0.000 2.017 370 E HA -0.179 4.173 4.350 0.003 0.000 0.193 370 E C 2.254 178.874 176.600 0.033 0.000 0.997 370 E CA 1.191 57.657 56.400 0.109 0.000 0.804 370 E CB -0.388 29.352 29.700 0.067 0.000 0.757 370 E HN 0.236 nan 8.360 nan 0.000 0.448 371 L N 0.349 121.483 121.223 -0.147 0.000 2.042 371 L HA -0.172 4.170 4.340 0.003 0.000 0.210 371 L C 2.161 179.067 176.870 0.060 0.000 1.076 371 L CA 1.490 56.261 54.840 -0.114 0.000 0.749 371 L CB -1.247 40.736 42.059 -0.127 0.000 0.893 371 L HN 0.380 nan 8.230 nan 0.000 0.432 372 W N -0.189 121.037 121.300 -0.123 0.000 2.444 372 W HA -0.179 4.483 4.660 0.003 0.000 0.308 372 W C 2.130 178.570 176.519 -0.132 0.000 1.183 372 W CA 1.560 58.835 57.345 -0.116 0.000 1.340 372 W CB -0.013 29.371 29.460 -0.126 0.000 1.138 372 W HN 0.072 nan 8.180 nan 0.000 0.510 373 T N -0.519 113.910 114.554 -0.209 0.000 2.812 373 T HA -0.137 4.215 4.350 0.003 0.000 0.264 373 T C -0.381 174.014 174.700 -0.508 0.000 1.042 373 T CA 1.198 63.022 62.100 -0.460 0.000 1.140 373 T CB -0.313 68.234 68.868 -0.533 0.000 0.870 373 T HN 0.109 nan 8.240 nan 0.000 0.445 374 H N 0.457 119.525 119.070 -0.004 0.000 2.418 374 H HA 0.253 4.811 4.556 0.003 0.000 0.238 374 H C -1.830 173.555 175.328 0.095 0.000 1.403 374 H CA -1.968 54.096 56.048 0.026 0.000 1.419 374 H CB 1.277 31.082 29.762 0.072 0.000 1.463 374 H HN 0.164 nan 8.280 nan 0.000 0.515 375 P HA -0.154 nan 4.420 nan 0.000 0.215 375 P C 0.743 178.094 177.300 0.084 0.000 1.157 375 P CA 1.066 64.210 63.100 0.073 0.000 0.859 375 P CB 0.571 32.236 31.700 -0.059 0.000 0.786 376 D N -0.223 120.188 120.400 0.018 0.000 2.403 376 D HA -0.117 4.525 4.640 0.003 0.000 0.227 376 D C 1.753 178.009 176.300 -0.073 0.000 0.995 376 D CA 0.710 54.700 54.000 -0.018 0.000 0.928 376 D CB -0.102 40.680 40.800 -0.029 0.000 0.887 376 D HN 0.316 nan 8.370 nan 0.000 0.529 377 K N -0.035 120.298 120.400 -0.112 0.000 2.361 377 K HA -0.046 4.276 4.320 0.003 0.000 0.196 377 K C -0.292 175.861 176.600 -0.745 0.000 1.039 377 K CA 0.297 56.338 56.287 -0.411 0.000 1.001 377 K CB 0.398 32.600 32.500 -0.496 0.000 0.795 377 K HN 0.090 nan 8.250 nan 0.000 0.495 378 Y N 1.944 122.137 120.300 -0.179 0.000 2.749 378 Y HA 0.300 4.852 4.550 0.003 0.000 0.343 378 Y C -2.291 173.573 175.900 -0.060 0.000 1.015 378 Y CA -2.744 55.153 58.100 -0.338 0.000 1.270 378 Y CB 0.980 39.247 38.460 -0.322 0.000 1.097 378 Y HN 0.057 nan 8.280 nan 0.000 0.571 379 P HA 0.044 nan 4.420 nan 0.000 0.273 379 P C -0.011 177.450 177.300 0.267 0.000 1.250 379 P CA -0.243 62.959 63.100 0.170 0.000 0.793 379 P CB 1.312 33.087 31.700 0.126 0.000 1.011 380 V N 0.744 120.751 119.914 0.156 0.000 2.539 380 V HA 0.363 4.485 4.120 0.003 0.000 0.300 380 V C 1.258 177.401 176.094 0.081 0.000 1.019 380 V CA 1.821 64.193 62.300 0.121 0.000 1.160 380 V CB -0.947 30.921 31.823 0.075 0.000 0.901 380 V HN 1.123 nan 8.190 nan 0.000 0.481 381 G N 3.363 112.173 108.800 0.015 0.000 2.359 381 G HA2 0.331 4.293 3.960 0.003 0.000 0.293 381 G HA3 0.331 4.293 3.960 0.003 0.000 0.293 381 G C -1.345 173.353 174.900 -0.336 0.000 1.300 381 G CA -0.107 44.900 45.100 -0.157 0.000 0.888 381 G HN 1.247 nan 8.290 nan 0.000 0.541 382 V N 0.684 120.320 119.914 -0.463 0.000 2.357 382 V HA 0.828 4.950 4.120 0.003 0.000 0.284 382 V C -0.238 175.500 176.094 -0.594 0.000 1.018 382 V CA -0.463 61.540 62.300 -0.495 0.000 0.841 382 V CB 0.390 31.850 31.823 -0.604 0.000 0.991 382 V HN 0.929 nan 8.190 nan 0.000 0.437 383 H N 5.613 124.599 119.070 -0.140 0.000 2.649 383 H HA 0.756 5.314 4.556 0.003 0.000 0.337 383 H C -1.103 174.127 175.328 -0.165 0.000 1.282 383 H CA -0.572 55.428 56.048 -0.080 0.000 1.333 383 H CB 1.199 31.094 29.762 0.222 0.000 1.787 383 H HN 0.614 nan 8.280 nan 0.000 0.632 384 F N -0.093 120.044 119.950 0.312 0.000 2.556 384 F HA 0.321 4.850 4.527 0.003 0.000 0.327 384 F C -0.407 175.518 175.800 0.209 0.000 1.059 384 F CA -1.009 57.117 58.000 0.210 0.000 0.953 384 F CB 0.923 40.031 39.000 0.180 0.000 1.227 384 F HN 0.178 nan 8.300 nan 0.000 0.478 385 L N 4.189 125.637 121.223 0.374 0.000 2.371 385 L HA 0.426 4.768 4.340 0.003 0.000 0.272 385 L C -1.966 175.028 176.870 0.207 0.000 1.124 385 L CA -2.245 52.743 54.840 0.247 0.000 0.816 385 L CB -0.120 42.040 42.059 0.169 0.000 1.129 385 L HN 0.331 nan 8.230 nan 0.000 0.448 386 P HA 0.027 nan 4.420 nan 0.000 0.269 386 P C 0.168 177.516 177.300 0.079 0.000 1.209 386 P CA -0.289 62.878 63.100 0.111 0.000 0.776 386 P CB 0.664 32.412 31.700 0.079 0.000 0.876 387 K N 1.735 122.171 120.400 0.059 0.000 2.113 387 K HA -0.216 4.106 4.320 0.003 0.000 0.208 387 K C 1.924 178.542 176.600 0.030 0.000 1.047 387 K CA 1.454 57.771 56.287 0.050 0.000 0.928 387 K CB -0.055 32.473 32.500 0.046 0.000 0.716 387 K HN 0.174 nan 8.250 nan 0.000 0.446 388 K N 0.790 121.195 120.400 0.009 0.000 2.063 388 K HA -0.124 4.198 4.320 0.003 0.000 0.208 388 K C 1.961 178.575 176.600 0.024 0.000 1.048 388 K CA 1.351 57.633 56.287 -0.008 0.000 0.928 388 K CB -0.339 32.151 32.500 -0.017 0.000 0.713 388 K HN 0.252 nan 8.250 nan 0.000 0.442 389 L N 0.446 121.696 121.223 0.045 0.000 2.109 389 L HA -0.171 4.171 4.340 0.003 0.000 0.207 389 L C 2.210 179.108 176.870 0.046 0.000 1.086 389 L CA 1.034 55.909 54.840 0.058 0.000 0.760 389 L CB -0.453 41.653 42.059 0.077 0.000 0.910 389 L HN 0.137 nan 8.230 nan 0.000 0.437 390 D N 0.578 121.002 120.400 0.040 0.000 2.104 390 D HA -0.197 4.445 4.640 0.003 0.000 0.194 390 D C 2.043 178.344 176.300 0.000 0.000 0.994 390 D CA 1.358 55.365 54.000 0.012 0.000 0.830 390 D CB 0.140 40.948 40.800 0.014 0.000 0.959 390 D HN 0.371 nan 8.370 nan 0.000 0.452 391 E N 0.139 120.361 120.200 0.037 0.000 2.150 391 E HA -0.082 4.270 4.350 0.003 0.000 0.193 391 E C 2.088 178.725 176.600 0.062 0.000 0.985 391 E CA 0.755 57.198 56.400 0.071 0.000 0.814 391 E CB -0.040 29.735 29.700 0.125 0.000 0.752 391 E HN 0.236 nan 8.360 nan 0.000 0.466 392 A N 1.287 124.138 122.820 0.051 0.000 1.933 392 A HA -0.137 4.185 4.320 0.003 0.000 0.218 392 A C 2.528 180.143 177.584 0.051 0.000 1.175 392 A CA 1.097 53.167 52.037 0.055 0.000 0.628 392 A CB -0.633 18.402 19.000 0.059 0.000 0.814 392 A HN 0.115 nan 8.150 nan 0.000 0.444 393 V N -0.205 119.730 119.914 0.035 0.000 2.343 393 V HA -0.244 3.878 4.120 0.003 0.000 0.247 393 V C 3.022 179.140 176.094 0.042 0.000 1.051 393 V CA 1.957 64.279 62.300 0.037 0.000 1.036 393 V CB -1.216 30.593 31.823 -0.024 0.000 0.654 393 V HN 0.618 nan 8.190 nan 0.000 0.451 394 A N -0.792 121.996 122.820 -0.053 0.000 1.873 394 A HA -0.196 4.126 4.320 0.003 0.000 0.215 394 A C 2.300 179.914 177.584 0.049 0.000 1.186 394 A CA 1.533 53.510 52.037 -0.100 0.000 0.616 394 A CB -0.511 18.412 19.000 -0.128 0.000 0.823 394 A HN 0.465 nan 8.150 nan 0.000 0.442 395 E N 0.243 120.480 120.200 0.062 0.000 2.097 395 E HA -0.237 4.115 4.350 0.003 0.000 0.196 395 E C 2.191 178.826 176.600 0.058 0.000 1.000 395 E CA 1.399 57.842 56.400 0.071 0.000 0.804 395 E CB -0.349 29.396 29.700 0.074 0.000 0.740 395 E HN 0.503 nan 8.360 nan 0.000 0.454 396 A N 0.034 122.878 122.820 0.040 0.000 2.076 396 A HA -0.185 4.137 4.320 0.003 0.000 0.220 396 A C 1.411 178.871 177.584 -0.205 0.000 1.160 396 A CA 1.704 53.693 52.037 -0.081 0.000 0.653 396 A CB -0.613 18.303 19.000 -0.140 0.000 0.801 396 A HN 0.295 nan 8.150 nan 0.000 0.455 397 H N -2.103 116.937 119.070 -0.049 0.000 2.622 397 H HA 0.262 4.820 4.556 0.003 0.000 0.269 397 H C 1.405 176.821 175.328 0.147 0.000 0.977 397 H CA -0.067 55.982 56.048 0.001 0.000 1.179 397 H CB 0.202 29.836 29.762 -0.214 0.000 1.458 397 H HN 0.293 nan 8.280 nan 0.000 0.531 398 L N 0.364 121.691 121.223 0.172 0.000 2.046 398 L HA -0.039 4.303 4.340 0.003 0.000 0.208 398 L C 2.542 179.474 176.870 0.103 0.000 1.077 398 L CA 1.889 56.809 54.840 0.132 0.000 0.747 398 L CB -1.100 41.010 42.059 0.085 0.000 0.896 398 L HN 0.434 nan 8.230 nan 0.000 0.432 399 G N -0.871 107.973 108.800 0.074 0.000 2.491 399 G HA2 -0.394 3.568 3.960 0.003 0.000 0.218 399 G HA3 -0.394 3.568 3.960 0.003 0.000 0.218 399 G C 1.750 176.686 174.900 0.059 0.000 1.180 399 G CA 1.158 46.287 45.100 0.049 0.000 0.774 399 G HN 0.310 nan 8.290 nan 0.000 0.562 400 K N 0.295 120.754 120.400 0.098 0.000 2.113 400 K HA 0.029 4.351 4.320 0.003 0.000 0.208 400 K C 2.309 178.931 176.600 0.037 0.000 1.047 400 K CA 1.010 57.356 56.287 0.099 0.000 0.928 400 K CB -0.435 32.203 32.500 0.230 0.000 0.716 400 K HN 0.373 nan 8.250 nan 0.000 0.446 401 L N -0.246 121.008 121.223 0.051 0.000 2.554 401 L HA 0.101 4.443 4.340 0.003 0.000 0.226 401 L C 0.377 177.243 176.870 -0.008 0.000 1.137 401 L CA 0.375 55.202 54.840 -0.023 0.000 0.863 401 L CB -0.530 41.527 42.059 -0.003 0.000 0.985 401 L HN 0.410 nan 8.230 nan 0.000 0.451 402 N N -0.846 117.862 118.700 0.014 0.000 2.776 402 N HA -0.164 4.578 4.740 0.003 0.000 0.249 402 N C -0.265 175.252 175.510 0.011 0.000 1.111 402 N CA -0.069 52.986 53.050 0.008 0.000 0.711 402 N CB -0.592 37.892 38.487 -0.005 0.000 1.065 402 N HN 0.005 nan 8.380 nan 0.000 0.556 403 V N 1.088 121.017 119.914 0.024 0.000 2.614 403 V HA 0.131 4.253 4.120 0.003 0.000 0.291 403 V C 0.609 176.715 176.094 0.020 0.000 1.049 403 V CA 0.304 62.618 62.300 0.024 0.000 1.038 403 V CB 1.492 33.340 31.823 0.041 0.000 0.980 403 V HN 0.048 nan 8.190 nan 0.000 0.481 404 K N 5.256 125.662 120.400 0.011 0.000 2.404 404 K HA 0.408 4.730 4.320 0.003 0.000 0.257 404 K C -0.804 175.797 176.600 0.001 0.000 1.026 404 K CA -0.806 55.484 56.287 0.006 0.000 0.951 404 K CB 1.674 34.175 32.500 0.001 0.000 1.203 404 K HN 0.367 nan 8.250 nan 0.000 0.446 405 L N 1.904 123.128 121.223 0.002 0.000 2.452 405 L HA 0.148 4.490 4.340 0.003 0.000 0.267 405 L C 0.132 176.986 176.870 -0.026 0.000 1.188 405 L CA 0.708 55.540 54.840 -0.014 0.000 0.821 405 L CB 1.034 43.089 42.059 -0.007 0.000 1.102 405 L HN 0.497 nan 8.230 nan 0.000 0.470 406 T N 3.083 117.607 114.554 -0.052 0.000 2.922 406 T HA 0.391 4.743 4.350 0.003 0.000 0.285 406 T C -0.521 174.142 174.700 -0.062 0.000 1.005 406 T CA -0.494 61.576 62.100 -0.051 0.000 1.061 406 T CB 1.108 69.941 68.868 -0.058 0.000 1.007 406 T HN 0.351 nan 8.240 nan 0.000 0.502 407 K N 2.253 122.634 120.400 -0.031 0.000 2.358 407 K HA 0.493 4.815 4.320 0.003 0.000 0.260 407 K C -0.903 175.695 176.600 -0.002 0.000 0.956 407 K CA -0.751 55.531 56.287 -0.008 0.000 0.834 407 K CB 0.561 33.072 32.500 0.017 0.000 1.102 407 K HN 0.231 nan 8.250 nan 0.000 0.431 408 L N 3.006 124.235 121.223 0.011 0.000 2.506 408 L HA 0.120 4.462 4.340 0.003 0.000 0.281 408 L C 0.578 177.469 176.870 0.035 0.000 1.228 408 L CA 0.752 55.608 54.840 0.026 0.000 0.850 408 L CB 0.418 42.519 42.059 0.070 0.000 1.110 408 L HN 0.890 nan 8.230 nan 0.000 0.496 409 T N -0.742 113.827 114.554 0.026 0.000 2.847 409 T HA 0.196 4.548 4.350 0.003 0.000 0.279 409 T C 0.962 175.684 174.700 0.036 0.000 0.984 409 T CA -0.696 61.418 62.100 0.024 0.000 0.988 409 T CB 0.927 69.802 68.868 0.010 0.000 1.040 409 T HN 0.532 nan 8.240 nan 0.000 0.528 410 E N 0.316 120.535 120.200 0.032 0.000 2.160 410 E HA -0.146 4.206 4.350 0.003 0.000 0.195 410 E C 1.890 178.516 176.600 0.044 0.000 0.991 410 E CA 1.248 57.670 56.400 0.037 0.000 0.810 410 E CB -0.184 29.532 29.700 0.028 0.000 0.742 410 E HN 0.780 nan 8.360 nan 0.000 0.466 411 K N 0.204 120.626 120.400 0.036 0.000 2.025 411 K HA -0.161 4.161 4.320 0.003 0.000 0.207 411 K C 2.271 178.914 176.600 0.072 0.000 1.049 411 K CA 1.387 57.699 56.287 0.042 0.000 0.933 411 K CB 0.027 32.535 32.500 0.013 0.000 0.714 411 K HN 0.065 nan 8.250 nan 0.000 0.438 412 Q N -0.195 119.639 119.800 0.057 0.000 2.020 412 Q HA -0.124 4.218 4.340 0.003 0.000 0.202 412 Q C 2.114 178.195 176.000 0.136 0.000 0.982 412 Q CA 1.645 57.502 55.803 0.090 0.000 0.838 412 Q CB -0.204 28.561 28.738 0.045 0.000 0.899 412 Q HN 0.417 nan 8.270 nan 0.000 0.423 413 A N 0.790 123.669 122.820 0.099 0.000 1.958 413 A HA -0.279 4.043 4.320 0.003 0.000 0.221 413 A C 2.045 179.683 177.584 0.089 0.000 1.178 413 A CA 1.549 53.645 52.037 0.099 0.000 0.642 413 A CB -0.500 18.550 19.000 0.084 0.000 0.816 413 A HN 0.307 nan 8.150 nan 0.000 0.453 414 Q N -1.983 117.872 119.800 0.091 0.000 2.079 414 Q HA -0.164 4.178 4.340 0.003 0.000 0.200 414 Q C 2.008 178.068 176.000 0.100 0.000 0.974 414 Q CA 1.765 57.615 55.803 0.079 0.000 0.840 414 Q CB -0.491 28.293 28.738 0.076 0.000 0.898 414 Q HN 0.863 nan 8.270 nan 0.000 0.430 415 Y N 1.174 121.480 120.300 0.011 0.000 2.145 415 Y HA -0.177 4.375 4.550 0.003 0.000 0.286 415 Y C 2.009 177.915 175.900 0.009 0.000 1.145 415 Y CA 1.376 59.481 58.100 0.008 0.000 1.148 415 Y CB -0.267 38.197 38.460 0.006 0.000 0.981 415 Y HN 0.006 nan 8.280 nan 0.000 0.507 416 L N -0.464 120.806 121.223 0.079 0.000 2.395 416 L HA 0.071 4.413 4.340 0.003 0.000 0.218 416 L C 1.587 178.432 176.870 -0.042 0.000 1.130 416 L CA 0.805 55.638 54.840 -0.011 0.000 0.826 416 L CB -0.829 41.281 42.059 0.085 0.000 0.941 416 L HN 0.527 nan 8.230 nan 0.000 0.451 417 G N 1.407 110.198 108.800 -0.016 0.000 2.225 417 G HA2 -0.291 3.671 3.960 0.003 0.000 0.264 417 G HA3 -0.291 3.671 3.960 0.003 0.000 0.264 417 G C 0.023 174.921 174.900 -0.003 0.000 1.060 417 G CA 0.684 45.772 45.100 -0.019 0.000 0.833 417 G HN 0.417 nan 8.290 nan 0.000 0.498 418 M N -2.160 117.454 119.600 0.024 0.000 2.631 418 M HA 0.841 5.323 4.480 0.003 0.000 0.288 418 M C -3.072 173.251 176.300 0.038 0.000 1.260 418 M CA -2.519 52.795 55.300 0.023 0.000 0.842 418 M CB 1.868 34.498 32.600 0.050 0.000 1.743 418 M HN -0.096 nan 8.290 nan 0.000 0.461 419 P HA 0.300 nan 4.420 nan 0.000 0.277 419 P C 0.724 178.071 177.300 0.078 0.000 1.240 419 P CA -0.609 62.495 63.100 0.007 0.000 0.798 419 P CB 0.674 32.342 31.700 -0.053 0.000 0.979 420 I N 0.717 121.346 120.570 0.099 0.000 2.248 420 I HA -0.258 3.914 4.170 0.003 0.000 0.248 420 I C 0.994 177.273 176.117 0.270 0.000 1.107 420 I CA 1.892 63.294 61.300 0.171 0.000 1.373 420 I CB -0.838 37.224 38.000 0.104 0.000 1.055 420 I HN 0.420 nan 8.210 nan 0.000 0.418 421 N N 0.200 118.959 118.700 0.097 0.000 2.564 421 N HA 0.068 4.810 4.740 0.003 0.000 0.202 421 N C 1.203 176.475 175.510 -0.397 0.000 1.052 421 N CA 0.480 53.538 53.050 0.015 0.000 0.872 421 N CB -0.515 37.982 38.487 0.015 0.000 1.303 421 N HN 0.221 nan 8.380 nan 0.000 0.440 422 G N 3.193 111.814 108.800 -0.298 0.000 2.669 422 G HA2 -0.033 3.929 3.960 0.003 0.000 0.227 422 G HA3 -0.033 3.929 3.960 0.003 0.000 0.227 422 G C -2.291 172.201 174.900 -0.679 0.000 1.210 422 G CA -0.393 44.495 45.100 -0.353 0.000 0.855 422 G HN 0.061 nan 8.290 nan 0.000 0.551 423 P HA -0.079 nan 4.420 nan 0.000 0.261 423 P C -0.028 176.999 177.300 -0.454 0.000 1.165 423 P CA 0.487 63.334 63.100 -0.421 0.000 0.759 423 P CB 0.157 31.752 31.700 -0.174 0.000 0.772 424 F N 1.668 121.601 119.950 -0.028 0.000 2.765 424 F HA 0.183 4.712 4.527 0.003 0.000 0.302 424 F C 1.335 177.028 175.800 -0.179 0.000 1.111 424 F CA 0.660 58.614 58.000 -0.077 0.000 1.359 424 F CB 0.039 39.005 39.000 -0.057 0.000 1.097 424 F HN 0.054 nan 8.300 nan 0.000 0.577 425 K N 0.634 120.991 120.400 -0.071 0.000 2.502 425 K HA 0.375 4.697 4.320 0.003 0.000 0.257 425 K C -2.894 173.598 176.600 -0.182 0.000 0.938 425 K CA -1.780 54.350 56.287 -0.262 0.000 0.819 425 K CB 2.027 34.204 32.500 -0.539 0.000 1.333 425 K HN -0.275 nan 8.250 nan 0.000 0.434 426 P HA 0.091 nan 4.420 nan 0.000 0.272 426 P C -0.033 177.131 177.300 -0.226 0.000 1.230 426 P CA -0.091 62.846 63.100 -0.270 0.000 0.788 426 P CB 0.667 32.049 31.700 -0.530 0.000 0.949 427 D N -0.216 120.119 120.400 -0.108 0.000 2.221 427 D HA -0.166 4.476 4.640 0.003 0.000 0.204 427 D C 1.577 177.881 176.300 0.006 0.000 0.982 427 D CA 1.408 55.401 54.000 -0.013 0.000 0.857 427 D CB -0.383 40.445 40.800 0.047 0.000 0.934 427 D HN 0.629 nan 8.370 nan 0.000 0.475 428 H N -1.601 117.504 119.070 0.059 0.000 2.539 428 H HA -0.032 4.526 4.556 0.003 0.000 0.267 428 H C 0.218 175.574 175.328 0.046 0.000 0.982 428 H CA -0.375 55.697 56.048 0.039 0.000 1.146 428 H CB -0.789 28.988 29.762 0.025 0.000 1.382 428 H HN 0.067 nan 8.280 nan 0.000 0.577 429 Y N 3.166 123.298 120.300 -0.280 0.000 2.620 429 Y HA 0.021 4.573 4.550 0.004 0.000 0.330 429 Y C 1.107 176.941 175.900 -0.110 0.000 1.186 429 Y CA 0.096 58.036 58.100 -0.266 0.000 1.467 429 Y CB 0.532 38.706 38.460 -0.477 0.000 1.262 429 Y HN 0.048 nan 8.280 nan 0.000 0.550 430 R N 3.813 123.953 120.500 -0.600 0.000 2.362 430 R HA 0.093 4.435 4.340 0.003 0.000 0.227 430 R C -0.706 175.489 176.300 -0.176 0.000 0.905 430 R CA -0.175 55.770 56.100 -0.257 0.000 1.067 430 R CB -0.018 30.165 30.300 -0.195 0.000 1.078 430 R HN 0.791 nan 8.270 nan 0.000 0.516 431 Y N 0.000 119.857 120.300 -0.738 0.000 2.660 431 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 431 Y CA 0.000 57.957 58.100 -0.239 0.000 1.940 431 Y CB 0.000 38.500 38.460 0.067 0.000 1.050 431 Y HN 0.000 nan 8.280 nan 0.000 0.758