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 3h9u_1_B DATA FIRST_RESID 4 DATA SEQUENCE YKVRDISLAE WGRRELELAE NEMPGLMELR REYGPSKPLK GAKIAGCLHM DATA SEQUENCE TMQTAVLIET LVELGAEVRW ASCNIFSTQD HAAAAIAKRG IPVFAWKGET DATA SEQUENCE EEEYMWCMKQ TLKGFXXXGY PNMLLDDGGD LTNYVLDECX ELDGKIYGVS DATA SEQUENCE EETTTGVKNL YKRLQRGKLT IPAMNVNDSV TKSKFDNLYG CRESLVDGIK DATA SEQUENCE RATDVMIAGK TACVCGYGDV GKGCAAALRG FGARVVVTEV DPINALQAAM DATA SEQUENCE EGYQVLLVED VVEEAHIFVT TTGNDDIITS EHFPRMRDDA IVCNIGHFDT DATA SEQUENCE EIQVAWLKAN AKERVEVKPQ VDRYTMANGR HIILLAEGRL VNLGCASGHP DATA SEQUENCE SFVMSNSFCN QVLAQIELWT NRDTGKYPRG AKAQVYFLPK KLDEKVAALH DATA SEQUENCE LGKLGAKLTK LTPKQAEYIN CPVDGPFKPD HYRY 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.852 175.900 -0.080 0.000 1.272 4 Y CA 0.000 57.808 58.100 -0.486 0.000 1.940 4 Y CB 0.000 38.237 38.460 -0.371 0.000 1.050 5 K N 2.350 122.746 120.400 -0.007 0.000 2.616 5 K HA 0.638 4.958 4.320 -0.000 0.000 0.255 5 K C -2.053 174.744 176.600 0.328 0.000 0.995 5 K CA -0.528 55.840 56.287 0.135 0.000 0.860 5 K CB 2.238 34.995 32.500 0.428 0.000 1.264 5 K HN 1.149 nan 8.250 nan 0.000 0.451 6 V N 0.678 120.713 119.914 0.202 0.000 3.160 6 V HA 0.575 4.695 4.120 -0.000 0.000 0.310 6 V C 0.830 176.972 176.094 0.080 0.000 1.181 6 V CA -0.953 61.509 62.300 0.271 0.000 1.047 6 V CB 1.745 33.731 31.823 0.271 0.000 1.068 6 V HN 0.799 nan 8.190 nan 0.000 0.441 7 R N 0.678 121.256 120.500 0.129 0.000 2.080 7 R HA 0.011 4.351 4.340 -0.000 0.000 0.236 7 R C 0.399 176.710 176.300 0.018 0.000 1.137 7 R CA 2.463 58.577 56.100 0.023 0.000 0.943 7 R CB -0.244 30.139 30.300 0.138 0.000 0.846 7 R HN 0.986 nan 8.270 nan 0.000 0.431 8 D N -1.293 119.159 120.400 0.085 0.000 2.470 8 D HA 0.068 4.708 4.640 -0.000 0.000 0.233 8 D C -0.094 176.275 176.300 0.115 0.000 1.372 8 D CA -0.384 53.667 54.000 0.086 0.000 0.994 8 D CB 1.048 41.908 40.800 0.101 0.000 1.377 8 D HN 0.058 nan 8.370 nan 0.000 0.586 9 I N 3.235 123.874 120.570 0.115 0.000 2.614 9 I HA -0.165 4.005 4.170 -0.000 0.000 0.258 9 I C 2.141 178.318 176.117 0.099 0.000 1.189 9 I CA 1.542 62.918 61.300 0.126 0.000 1.462 9 I CB -0.182 37.918 38.000 0.165 0.000 1.092 9 I HN 0.436 nan 8.210 nan 0.000 0.442 10 S N 0.113 115.871 115.700 0.096 0.000 2.399 10 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 10 S C 1.910 176.588 174.600 0.130 0.000 1.022 10 S CA 1.139 59.396 58.200 0.094 0.000 0.983 10 S CB -1.025 62.224 63.200 0.081 0.000 0.803 10 S HN 0.524 nan 8.310 nan 0.000 0.480 11 L N 1.171 122.496 121.223 0.169 0.000 2.551 11 L HA 0.116 4.456 4.340 -0.000 0.000 0.228 11 L C 2.944 179.938 176.870 0.206 0.000 1.153 11 L CA 0.496 55.495 54.840 0.265 0.000 0.851 11 L CB -0.834 41.417 42.059 0.320 0.000 0.959 11 L HN 0.447 nan 8.230 nan 0.000 0.451 12 A N 0.438 123.329 122.820 0.118 0.000 1.948 12 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 12 A C 2.154 179.784 177.584 0.076 0.000 1.177 12 A CA 1.889 53.961 52.037 0.058 0.000 0.636 12 A CB -0.278 18.734 19.000 0.020 0.000 0.815 12 A HN 0.350 nan 8.150 nan 0.000 0.449 13 E N -1.262 119.008 120.200 0.117 0.000 2.031 13 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 13 E C 1.578 178.296 176.600 0.196 0.000 0.994 13 E CA 1.467 57.942 56.400 0.125 0.000 0.800 13 E CB -0.466 29.303 29.700 0.116 0.000 0.752 13 E HN 0.851 nan 8.360 nan 0.000 0.447 14 W N 1.542 122.872 121.300 0.049 0.000 2.318 14 W HA -0.120 4.540 4.660 -0.000 0.000 0.313 14 W C 2.173 178.763 176.519 0.118 0.000 1.221 14 W CA 2.193 59.572 57.345 0.058 0.000 1.266 14 W CB -1.014 28.465 29.460 0.031 0.000 1.150 14 W HN 0.084 nan 8.180 nan 0.000 0.496 15 G N 0.505 109.301 108.800 -0.007 0.000 2.469 15 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.219 15 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.219 15 G C 1.598 176.467 174.900 -0.052 0.000 1.150 15 G CA 1.475 46.508 45.100 -0.112 0.000 0.763 15 G HN 0.278 nan 8.290 nan 0.000 0.561 16 R N 0.799 121.301 120.500 0.003 0.000 2.075 16 R HA 0.086 4.426 4.340 -0.000 0.000 0.232 16 R C 2.600 178.921 176.300 0.036 0.000 1.126 16 R CA 1.212 57.316 56.100 0.006 0.000 0.963 16 R CB -0.648 29.660 30.300 0.014 0.000 0.858 16 R HN 0.345 nan 8.270 nan 0.000 0.435 17 R N 0.103 120.653 120.500 0.083 0.000 2.105 17 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 17 R C 2.075 178.433 176.300 0.098 0.000 1.135 17 R CA 1.867 58.030 56.100 0.105 0.000 0.967 17 R CB -0.187 30.213 30.300 0.167 0.000 0.861 17 R HN 0.430 nan 8.270 nan 0.000 0.442 18 E N 0.101 120.356 120.200 0.093 0.000 2.230 18 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 18 E C 1.721 178.346 176.600 0.042 0.000 0.987 18 E CA 0.156 56.607 56.400 0.085 0.000 0.841 18 E CB 0.117 29.877 29.700 0.100 0.000 0.783 18 E HN 0.057 nan 8.360 nan 0.000 0.481 19 L N 1.727 122.954 121.223 0.005 0.000 2.191 19 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 19 L C 2.119 178.996 176.870 0.011 0.000 1.103 19 L CA 1.684 56.517 54.840 -0.012 0.000 0.769 19 L CB -0.234 41.799 42.059 -0.044 0.000 0.908 19 L HN 0.089 nan 8.230 nan 0.000 0.438 20 E N -0.972 119.242 120.200 0.024 0.000 2.031 20 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 20 E C 2.124 178.748 176.600 0.040 0.000 0.994 20 E CA 1.358 57.776 56.400 0.030 0.000 0.800 20 E CB -0.085 29.636 29.700 0.035 0.000 0.752 20 E HN 0.322 nan 8.360 nan 0.000 0.447 21 L N 0.821 122.075 121.223 0.051 0.000 2.079 21 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 21 L C 2.392 179.301 176.870 0.064 0.000 1.081 21 L CA 1.961 56.836 54.840 0.059 0.000 0.752 21 L CB -1.117 40.984 42.059 0.069 0.000 0.896 21 L HN 0.228 nan 8.230 nan 0.000 0.433 22 A N -0.919 121.936 122.820 0.059 0.000 1.933 22 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 22 A C 2.261 179.885 177.584 0.067 0.000 1.175 22 A CA 1.646 53.721 52.037 0.064 0.000 0.628 22 A CB -0.455 18.571 19.000 0.044 0.000 0.814 22 A HN 0.490 nan 8.150 nan 0.000 0.444 23 E N -0.210 120.019 120.200 0.049 0.000 2.051 23 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 23 E C 1.924 178.561 176.600 0.060 0.000 0.991 23 E CA 1.051 57.479 56.400 0.046 0.000 0.799 23 E CB -0.244 29.473 29.700 0.027 0.000 0.748 23 E HN 0.621 nan 8.360 nan 0.000 0.449 24 N N 0.509 119.245 118.700 0.059 0.000 2.205 24 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 24 N C 1.269 176.838 175.510 0.098 0.000 1.015 24 N CA 0.768 53.856 53.050 0.064 0.000 0.862 24 N CB 0.119 38.638 38.487 0.053 0.000 0.986 24 N HN 0.135 nan 8.380 nan 0.000 0.429 25 E N -0.048 120.224 120.200 0.121 0.000 2.489 25 E HA 0.090 4.440 4.350 -0.000 0.000 0.193 25 E C 0.050 176.811 176.600 0.268 0.000 1.057 25 E CA 0.222 56.740 56.400 0.196 0.000 0.866 25 E CB 0.288 30.088 29.700 0.168 0.000 0.916 25 E HN 0.408 nan 8.360 nan 0.000 0.500 26 M N 1.202 120.906 119.600 0.174 0.000 2.746 26 M HA 0.174 4.654 4.480 -0.000 0.000 0.209 26 M C -1.914 174.433 176.300 0.079 0.000 1.077 26 M CA -1.438 53.948 55.300 0.142 0.000 0.695 26 M CB 1.584 34.249 32.600 0.108 0.000 1.416 26 M HN -0.227 nan 8.290 nan 0.000 0.459 27 P HA -0.083 nan 4.420 nan 0.000 0.220 27 P C 1.368 178.560 177.300 -0.179 0.000 1.148 27 P CA 1.380 64.453 63.100 -0.046 0.000 0.803 27 P CB 0.186 31.874 31.700 -0.020 0.000 0.782 28 G N 0.983 109.550 108.800 -0.389 0.000 2.453 28 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 28 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 28 G C 1.702 176.568 174.900 -0.056 0.000 1.201 28 G CA 0.421 45.309 45.100 -0.353 0.000 0.784 28 G HN 0.206 nan 8.290 nan 0.000 0.545 29 L N 0.089 121.329 121.223 0.028 0.000 2.079 29 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 29 L C 3.023 179.911 176.870 0.030 0.000 1.081 29 L CA 0.905 55.775 54.840 0.050 0.000 0.752 29 L CB -0.245 41.861 42.059 0.078 0.000 0.896 29 L HN 0.217 nan 8.230 nan 0.000 0.433 30 M N -0.836 118.774 119.600 0.016 0.000 2.349 30 M HA -0.102 4.378 4.480 -0.000 0.000 0.266 30 M C 2.506 178.816 176.300 0.017 0.000 1.076 30 M CA 1.801 57.111 55.300 0.016 0.000 1.126 30 M CB -1.349 31.260 32.600 0.014 0.000 1.392 30 M HN 0.334 nan 8.290 nan 0.000 0.440 31 E N 0.935 121.138 120.200 0.004 0.000 2.112 31 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 31 E C 2.083 178.721 176.600 0.064 0.000 0.979 31 E CA 0.805 57.213 56.400 0.013 0.000 0.814 31 E CB -0.869 28.820 29.700 -0.018 0.000 0.762 31 E HN 0.575 nan 8.360 nan 0.000 0.460 32 L N -0.631 120.649 121.223 0.094 0.000 2.083 32 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 32 L C 2.985 179.969 176.870 0.191 0.000 1.083 32 L CA 1.471 56.431 54.840 0.200 0.000 0.752 32 L CB -0.277 41.850 42.059 0.112 0.000 0.899 32 L HN 0.220 nan 8.230 nan 0.000 0.433 33 R N -0.258 120.300 120.500 0.096 0.000 2.091 33 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 33 R C 2.501 178.842 176.300 0.068 0.000 1.136 33 R CA 1.456 57.599 56.100 0.071 0.000 0.959 33 R CB -0.158 30.163 30.300 0.035 0.000 0.856 33 R HN 0.269 nan 8.270 nan 0.000 0.437 34 R N -0.141 120.390 120.500 0.051 0.000 2.066 34 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 34 R C 2.258 178.569 176.300 0.018 0.000 1.131 34 R CA 1.468 57.584 56.100 0.028 0.000 0.955 34 R CB -0.164 30.144 30.300 0.013 0.000 0.851 34 R HN 0.298 nan 8.270 nan 0.000 0.432 35 E N -0.298 119.915 120.200 0.022 0.000 2.031 35 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 35 E C 1.112 177.624 176.600 -0.147 0.000 0.994 35 E CA 1.365 57.713 56.400 -0.087 0.000 0.800 35 E CB 0.065 29.693 29.700 -0.121 0.000 0.752 35 E HN 0.370 nan 8.360 nan 0.000 0.447 36 Y N -0.809 119.498 120.300 0.012 0.000 2.457 36 Y HA 0.222 4.772 4.550 -0.000 0.000 0.263 36 Y C 1.924 177.834 175.900 0.017 0.000 1.164 36 Y CA 0.157 58.268 58.100 0.018 0.000 1.274 36 Y CB 0.388 38.862 38.460 0.024 0.000 1.097 36 Y HN 0.147 nan 8.280 nan 0.000 0.523 37 G N 1.698 110.580 108.800 0.137 0.000 2.459 37 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 37 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 37 G C -0.575 174.362 174.900 0.062 0.000 1.183 37 G CA 0.882 46.032 45.100 0.084 0.000 0.776 37 G HN 0.267 nan 8.290 nan 0.000 0.552 38 P HA -0.109 nan 4.420 nan 0.000 0.215 38 P C 2.380 179.701 177.300 0.036 0.000 1.157 38 P CA 2.332 65.447 63.100 0.026 0.000 0.868 38 P CB -0.241 31.462 31.700 0.005 0.000 0.788 39 S N -1.679 114.047 115.700 0.043 0.000 2.489 39 S HA -0.043 4.427 4.470 -0.000 0.000 0.228 39 S C 0.637 175.289 174.600 0.087 0.000 0.995 39 S CA 0.325 58.558 58.200 0.054 0.000 0.934 39 S CB -0.929 62.297 63.200 0.044 0.000 0.771 39 S HN -0.039 nan 8.310 nan 0.000 0.522 40 K N 1.334 121.797 120.400 0.105 0.000 3.974 40 K HA -0.088 4.232 4.320 -0.000 0.000 0.280 40 K C -2.000 174.687 176.600 0.143 0.000 0.949 40 K CA 0.826 57.179 56.287 0.110 0.000 0.817 40 K CB -1.746 30.805 32.500 0.085 0.000 1.535 40 K HN 0.438 nan 8.250 nan 0.000 0.444 41 P HA -0.122 nan 4.420 nan 0.000 0.221 41 P C 0.898 178.362 177.300 0.273 0.000 1.150 41 P CA 0.920 64.142 63.100 0.203 0.000 0.800 41 P CB 0.236 32.066 31.700 0.216 0.000 0.787 42 L N -0.454 120.893 121.223 0.207 0.000 2.848 42 L HA 0.242 4.582 4.340 -0.000 0.000 0.240 42 L C 1.032 177.969 176.870 0.111 0.000 1.232 42 L CA -0.551 54.380 54.840 0.152 0.000 1.031 42 L CB -0.521 41.495 42.059 -0.072 0.000 1.338 42 L HN -0.094 nan 8.230 nan 0.000 0.509 43 K N 1.623 122.176 120.400 0.254 0.000 2.405 43 K HA 0.047 4.366 4.320 -0.000 0.000 0.273 43 K C 1.229 178.004 176.600 0.291 0.000 1.116 43 K CA 1.027 57.441 56.287 0.212 0.000 1.155 43 K CB 0.033 32.648 32.500 0.193 0.000 0.858 43 K HN 0.415 nan 8.250 nan 0.000 0.477 44 G N 2.203 111.075 108.800 0.121 0.000 2.162 44 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 44 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 44 G C 0.192 174.992 174.900 -0.167 0.000 0.976 44 G CA 0.122 45.287 45.100 0.108 0.000 0.655 44 G HN 0.947 nan 8.290 nan 0.000 0.533 45 A N -0.526 121.906 122.820 -0.647 0.000 2.483 45 A HA 0.701 5.021 4.320 -0.000 0.000 0.238 45 A C 0.742 177.910 177.584 -0.693 0.000 1.070 45 A CA 1.615 52.800 52.037 -1.420 0.000 0.770 45 A CB 0.356 18.520 19.000 -1.392 0.000 1.008 45 A HN 1.900 nan 8.150 nan 0.000 0.497 46 K N 2.902 122.863 120.400 -0.732 0.000 2.679 46 K HA 0.556 4.876 4.320 -0.000 0.000 0.188 46 K C -0.715 175.448 176.600 -0.728 0.000 1.055 46 K CA -0.229 55.587 56.287 -0.784 0.000 1.006 46 K CB 0.104 31.976 32.500 -1.047 0.000 1.317 46 K HN 0.664 nan 8.250 nan 0.000 0.584 47 I N 2.208 122.622 120.570 -0.260 0.000 2.337 47 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 47 I C 0.776 176.949 176.117 0.094 0.000 1.046 47 I CA -0.817 60.421 61.300 -0.104 0.000 1.324 47 I CB 1.744 39.728 38.000 -0.027 0.000 1.409 47 I HN 0.604 nan 8.210 nan 0.000 0.494 48 A N 5.677 128.494 122.820 -0.005 0.000 2.302 48 A HA 0.644 4.964 4.320 -0.000 0.000 0.295 48 A C 0.414 177.794 177.584 -0.340 0.000 1.235 48 A CA -0.335 51.687 52.037 -0.025 0.000 0.876 48 A CB 0.241 19.241 19.000 -0.001 0.000 1.133 48 A HN 0.830 nan 8.150 nan 0.000 0.533 49 G N 0.235 108.605 108.800 -0.717 0.000 2.343 49 G HA2 0.462 4.422 3.960 -0.000 0.000 0.319 49 G HA3 0.462 4.422 3.960 -0.000 0.000 0.319 49 G C -0.635 173.436 174.900 -1.381 0.000 1.126 49 G CA -0.291 43.824 45.100 -1.642 0.000 0.889 49 G HN 1.028 nan 8.290 nan 0.000 0.457 50 C N 4.962 123.738 119.300 -0.872 0.000 2.647 50 C HA 0.799 5.259 4.460 -0.000 0.000 0.273 50 C C -0.591 174.218 174.990 -0.300 0.000 1.088 50 C CA -0.665 58.049 59.018 -0.507 0.000 1.529 50 C CB -1.872 25.684 27.740 -0.307 0.000 1.810 50 C HN 0.712 nan 8.230 nan 0.000 0.422 51 L N 5.397 126.526 121.223 -0.157 0.000 2.545 51 L HA 0.486 4.826 4.340 -0.000 0.000 0.258 51 L C -0.621 176.390 176.870 0.235 0.000 0.942 51 L CA -0.376 54.493 54.840 0.049 0.000 0.855 51 L CB 1.454 43.656 42.059 0.239 0.000 1.374 51 L HN 0.567 nan 8.230 nan 0.000 0.411 52 H N 4.292 123.528 119.070 0.277 0.000 3.214 52 H HA -0.085 4.471 4.556 -0.000 0.000 0.291 52 H C 0.179 175.639 175.328 0.220 0.000 0.926 52 H CA 0.318 56.501 56.048 0.224 0.000 1.409 52 H CB 0.457 30.324 29.762 0.175 0.000 1.406 52 H HN 0.424 nan 8.280 nan 0.000 0.561 53 M N 4.568 124.338 119.600 0.283 0.000 3.436 53 M HA 0.037 4.517 4.480 -0.000 0.000 0.240 53 M C 0.127 176.470 176.300 0.071 0.000 1.469 53 M CA -0.339 55.056 55.300 0.157 0.000 1.622 53 M CB -0.871 31.824 32.600 0.158 0.000 1.098 53 M HN 0.623 nan 8.290 nan 0.000 0.568 54 T N -0.588 114.009 114.554 0.072 0.000 2.884 54 T HA 0.354 4.704 4.350 -0.000 0.000 0.277 54 T C 0.957 175.605 174.700 -0.086 0.000 0.976 54 T CA -0.794 61.313 62.100 0.011 0.000 0.956 54 T CB 0.824 69.743 68.868 0.086 0.000 1.113 54 T HN 0.524 nan 8.240 nan 0.000 0.554 55 M N 0.367 119.888 119.600 -0.132 0.000 2.213 55 M HA -0.036 4.444 4.480 -0.000 0.000 0.263 55 M C 2.154 178.431 176.300 -0.037 0.000 1.062 55 M CA 1.719 56.931 55.300 -0.147 0.000 1.105 55 M CB -1.018 31.512 32.600 -0.116 0.000 1.385 55 M HN 0.726 nan 8.290 nan 0.000 0.417 56 Q N -1.230 118.605 119.800 0.058 0.000 2.083 56 Q HA -0.046 4.294 4.340 -0.000 0.000 0.198 56 Q C 2.001 178.176 176.000 0.293 0.000 0.969 56 Q CA 2.216 58.124 55.803 0.175 0.000 0.838 56 Q CB -0.803 28.040 28.738 0.176 0.000 0.900 56 Q HN 0.470 nan 8.270 nan 0.000 0.436 57 T N 0.736 115.433 114.554 0.238 0.000 2.833 57 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 57 T C 1.832 176.309 174.700 -0.373 0.000 1.054 57 T CA 1.138 63.148 62.100 -0.150 0.000 1.135 57 T CB -0.421 68.370 68.868 -0.129 0.000 0.869 57 T HN 0.413 nan 8.240 nan 0.000 0.466 58 A N 1.013 123.686 122.820 -0.245 0.000 1.908 58 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 58 A C 2.570 180.022 177.584 -0.221 0.000 1.181 58 A CA 1.533 53.409 52.037 -0.268 0.000 0.627 58 A CB -1.017 17.861 19.000 -0.204 0.000 0.818 58 A HN 0.382 nan 8.150 nan 0.000 0.445 59 V N -0.320 119.521 119.914 -0.122 0.000 2.427 59 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 59 V C 2.464 178.491 176.094 -0.111 0.000 1.051 59 V CA 1.802 64.059 62.300 -0.071 0.000 1.048 59 V CB -0.773 31.059 31.823 0.015 0.000 0.666 59 V HN 0.615 nan 8.190 nan 0.000 0.456 60 L N 0.335 121.450 121.223 -0.180 0.000 1.994 60 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 60 L C 2.214 178.866 176.870 -0.363 0.000 1.071 60 L CA 1.971 56.627 54.840 -0.306 0.000 0.745 60 L CB -0.616 41.014 42.059 -0.715 0.000 0.892 60 L HN 0.218 nan 8.230 nan 0.000 0.431 61 I N -0.141 120.098 120.570 -0.552 0.000 2.145 61 I HA -0.342 3.828 4.170 -0.000 0.000 0.244 61 I C 2.410 178.364 176.117 -0.272 0.000 1.075 61 I CA 1.874 62.851 61.300 -0.537 0.000 1.332 61 I CB -0.512 37.075 38.000 -0.689 0.000 1.033 61 I HN 0.409 nan 8.210 nan 0.000 0.410 62 E N -0.082 119.986 120.200 -0.221 0.000 2.274 62 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 62 E C 2.108 178.653 176.600 -0.092 0.000 0.996 62 E CA 1.442 57.761 56.400 -0.135 0.000 0.840 62 E CB -0.126 29.506 29.700 -0.114 0.000 0.772 62 E HN 0.540 nan 8.360 nan 0.000 0.491 63 T N 1.789 116.285 114.554 -0.095 0.000 2.770 63 T HA -0.074 4.276 4.350 -0.000 0.000 0.263 63 T C 2.056 176.724 174.700 -0.054 0.000 1.039 63 T CA 0.691 62.757 62.100 -0.056 0.000 1.142 63 T CB -0.173 68.667 68.868 -0.046 0.000 0.868 63 T HN 0.088 nan 8.240 nan 0.000 0.435 64 L N 1.012 122.188 121.223 -0.079 0.000 2.079 64 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 64 L C 2.625 179.467 176.870 -0.046 0.000 1.081 64 L CA 0.873 55.678 54.840 -0.060 0.000 0.752 64 L CB -0.789 41.241 42.059 -0.048 0.000 0.896 64 L HN 0.154 nan 8.230 nan 0.000 0.433 65 V N -0.318 119.566 119.914 -0.050 0.000 2.427 65 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 65 V C 2.455 178.537 176.094 -0.020 0.000 1.051 65 V CA 1.783 64.063 62.300 -0.034 0.000 1.048 65 V CB -0.442 31.354 31.823 -0.045 0.000 0.666 65 V HN 0.428 nan 8.190 nan 0.000 0.456 66 E N 0.541 120.729 120.200 -0.020 0.000 2.153 66 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 66 E C 1.622 178.234 176.600 0.021 0.000 0.988 66 E CA 1.202 57.602 56.400 0.000 0.000 0.811 66 E CB -0.172 29.529 29.700 0.002 0.000 0.746 66 E HN 0.438 nan 8.360 nan 0.000 0.466 67 L N -0.802 120.432 121.223 0.018 0.000 2.591 67 L HA 0.327 4.667 4.340 -0.000 0.000 0.228 67 L C 1.579 178.474 176.870 0.041 0.000 1.133 67 L CA 1.082 55.948 54.840 0.043 0.000 0.880 67 L CB 0.284 42.358 42.059 0.024 0.000 1.033 67 L HN 0.381 nan 8.230 nan 0.000 0.450 68 G N -1.815 106.997 108.800 0.019 0.000 2.231 68 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.206 68 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.206 68 G C 0.548 175.438 174.900 -0.017 0.000 0.996 68 G CA -0.159 44.954 45.100 0.022 0.000 0.645 68 G HN 0.568 nan 8.290 nan 0.000 0.498 69 A N 0.593 123.378 122.820 -0.058 0.000 2.425 69 A HA 0.605 4.925 4.320 -0.000 0.000 0.249 69 A C 0.428 177.989 177.584 -0.038 0.000 1.084 69 A CA 0.271 52.238 52.037 -0.117 0.000 0.781 69 A CB 0.229 19.145 19.000 -0.140 0.000 1.019 69 A HN 0.490 nan 8.150 nan 0.000 0.490 70 E N -0.086 120.104 120.200 -0.016 0.000 2.343 70 E HA 0.454 4.804 4.350 -0.000 0.000 0.269 70 E C -0.462 176.267 176.600 0.216 0.000 1.047 70 E CA -0.378 56.098 56.400 0.126 0.000 0.874 70 E CB 1.337 31.200 29.700 0.272 0.000 1.033 70 E HN 0.634 nan 8.360 nan 0.000 0.409 71 V N -0.414 119.646 119.914 0.243 0.000 2.969 71 V HA 0.632 4.752 4.120 -0.000 0.000 0.304 71 V C -0.968 175.244 176.094 0.197 0.000 1.192 71 V CA -1.157 61.321 62.300 0.297 0.000 0.962 71 V CB 1.943 33.909 31.823 0.239 0.000 1.045 71 V HN 0.632 nan 8.190 nan 0.000 0.428 72 R N 3.176 123.818 120.500 0.238 0.000 2.686 72 R HA 0.610 4.950 4.340 -0.000 0.000 0.283 72 R C -1.734 174.718 176.300 0.253 0.000 0.978 72 R CA -0.498 55.681 56.100 0.133 0.000 0.897 72 R CB 2.738 32.978 30.300 -0.099 0.000 1.192 72 R HN 0.849 nan 8.270 nan 0.000 0.457 73 W N 1.204 122.534 121.300 0.049 0.000 2.936 73 W HA 0.708 5.368 4.660 -0.000 0.000 0.338 73 W C -1.373 175.202 176.519 0.094 0.000 1.121 73 W CA -0.440 56.925 57.345 0.032 0.000 1.209 73 W CB 2.405 31.849 29.460 -0.026 0.000 1.420 73 W HN 0.677 nan 8.180 nan 0.000 0.516 74 A N 2.186 124.990 122.820 -0.025 0.000 2.515 74 A HA 0.564 4.884 4.320 -0.000 0.000 0.296 74 A C -0.699 176.903 177.584 0.030 0.000 1.094 74 A CA -0.460 51.590 52.037 0.023 0.000 0.718 74 A CB 1.813 20.711 19.000 -0.170 0.000 1.307 74 A HN 0.406 nan 8.150 nan 0.000 0.408 75 S N -1.054 114.693 115.700 0.077 0.000 2.589 75 S HA 0.220 4.690 4.470 -0.000 0.000 0.265 75 S C 1.208 175.864 174.600 0.092 0.000 1.342 75 S CA 0.121 58.400 58.200 0.131 0.000 1.005 75 S CB 0.253 63.542 63.200 0.148 0.000 0.909 75 S HN 1.694 nan 8.310 nan 0.000 0.555 76 C N 2.268 121.637 119.300 0.116 0.000 3.070 76 C HA 0.508 4.968 4.460 -0.000 0.000 0.280 76 C C 0.499 175.660 174.990 0.285 0.000 1.264 76 C CA -0.808 58.328 59.018 0.196 0.000 1.690 76 C CB -1.560 26.154 27.740 -0.043 0.000 2.049 76 C HN 0.735 nan 8.230 nan 0.000 0.636 77 N N 1.183 120.035 118.700 0.253 0.000 2.225 77 N HA 0.383 5.123 4.740 -0.000 0.000 0.298 77 N C 0.626 176.152 175.510 0.027 0.000 1.076 77 N CA -0.366 52.738 53.050 0.089 0.000 0.792 77 N CB 1.759 40.371 38.487 0.209 0.000 1.498 77 N HN 0.429 nan 8.380 nan 0.000 0.474 78 I N -0.752 119.687 120.570 -0.218 0.000 2.916 78 I HA 0.049 4.219 4.170 -0.000 0.000 0.267 78 I C 0.160 176.013 176.117 -0.439 0.000 1.263 78 I CA 1.107 62.184 61.300 -0.371 0.000 1.471 78 I CB -0.215 37.426 38.000 -0.598 0.000 1.089 78 I HN 0.235 nan 8.210 nan 0.000 0.468 79 F N 0.679 120.648 119.950 0.031 0.000 2.767 79 F HA 0.201 4.728 4.527 -0.000 0.000 0.323 79 F C 2.421 178.258 175.800 0.063 0.000 1.091 79 F CA 0.180 58.209 58.000 0.049 0.000 1.192 79 F CB -0.082 38.941 39.000 0.038 0.000 1.056 79 F HN 0.102 nan 8.300 nan 0.000 0.571 80 S N -1.640 114.198 115.700 0.229 0.000 2.446 80 S HA 0.000 4.470 4.470 -0.000 0.000 0.225 80 S C 1.034 175.735 174.600 0.168 0.000 1.016 80 S CA 0.233 58.536 58.200 0.173 0.000 0.943 80 S CB -0.940 62.373 63.200 0.188 0.000 0.786 80 S HN 0.098 nan 8.310 nan 0.000 0.508 81 T N 3.180 117.838 114.554 0.172 0.000 2.908 81 T HA 0.088 4.438 4.350 -0.000 0.000 0.301 81 T C -0.266 174.517 174.700 0.140 0.000 1.019 81 T CA 0.445 62.633 62.100 0.146 0.000 1.152 81 T CB 0.337 69.288 68.868 0.138 0.000 0.966 81 T HN 0.425 nan 8.240 nan 0.000 0.540 82 Q N 2.324 122.172 119.800 0.079 0.000 2.398 82 Q HA 0.145 4.485 4.340 -0.000 0.000 0.251 82 Q C 0.542 176.572 176.000 0.051 0.000 0.999 82 Q CA -0.614 55.234 55.803 0.075 0.000 0.874 82 Q CB 0.977 29.681 28.738 -0.058 0.000 1.215 82 Q HN 0.530 nan 8.270 nan 0.000 0.470 83 D N 1.336 121.848 120.400 0.185 0.000 2.228 83 D HA -0.228 4.412 4.640 -0.000 0.000 0.203 83 D C 1.633 177.996 176.300 0.104 0.000 0.988 83 D CA 1.416 55.524 54.000 0.179 0.000 0.864 83 D CB 0.208 41.147 40.800 0.231 0.000 0.928 83 D HN 0.677 nan 8.370 nan 0.000 0.469 84 H N -0.022 118.937 119.070 -0.186 0.000 2.363 84 H HA 0.192 4.748 4.556 -0.000 0.000 0.301 84 H C 1.960 177.148 175.328 -0.233 0.000 1.074 84 H CA 1.276 57.129 56.048 -0.325 0.000 1.354 84 H CB -0.723 28.473 29.762 -0.944 0.000 1.397 84 H HN 0.056 nan 8.280 nan 0.000 0.516 85 A N 1.923 124.340 122.820 -0.673 0.000 1.902 85 A HA 0.043 4.362 4.320 -0.000 0.000 0.217 85 A C 2.782 180.231 177.584 -0.225 0.000 1.181 85 A CA 2.010 53.779 52.037 -0.446 0.000 0.623 85 A CB -1.050 17.677 19.000 -0.455 0.000 0.818 85 A HN 0.607 nan 8.150 nan 0.000 0.443 86 A N -0.059 122.679 122.820 -0.137 0.000 1.877 86 A HA 0.147 4.467 4.320 -0.000 0.000 0.216 86 A C 2.501 180.060 177.584 -0.041 0.000 1.186 86 A CA 2.125 54.136 52.037 -0.043 0.000 0.620 86 A CB -1.032 18.009 19.000 0.067 0.000 0.822 86 A HN 1.079 nan 8.150 nan 0.000 0.443 87 A N -0.340 122.471 122.820 -0.016 0.000 1.972 87 A HA 0.205 4.525 4.320 -0.000 0.000 0.219 87 A C 2.442 179.984 177.584 -0.069 0.000 1.169 87 A CA 1.915 53.949 52.037 -0.005 0.000 0.635 87 A CB -0.843 18.190 19.000 0.054 0.000 0.810 87 A HN 1.004 nan 8.150 nan 0.000 0.446 88 A N 0.008 122.772 122.820 -0.094 0.000 1.898 88 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 88 A C 1.992 179.494 177.584 -0.137 0.000 1.181 88 A CA 1.471 53.445 52.037 -0.105 0.000 0.620 88 A CB -0.423 18.505 19.000 -0.120 0.000 0.819 88 A HN 0.391 nan 8.150 nan 0.000 0.442 89 I N -0.025 120.449 120.570 -0.161 0.000 2.286 89 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 89 I C 2.876 178.856 176.117 -0.229 0.000 1.115 89 I CA 1.480 62.669 61.300 -0.185 0.000 1.392 89 I CB -1.470 36.414 38.000 -0.194 0.000 1.065 89 I HN 0.374 nan 8.210 nan 0.000 0.418 90 A N 0.547 123.203 122.820 -0.275 0.000 1.897 90 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 90 A C 2.351 179.614 177.584 -0.535 0.000 1.181 90 A CA 1.568 53.283 52.037 -0.535 0.000 0.620 90 A CB -0.443 18.177 19.000 -0.633 0.000 0.821 90 A HN 0.224 nan 8.150 nan 0.000 0.443 91 K N -0.240 119.974 120.400 -0.310 0.000 2.103 91 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 91 K C 2.156 178.652 176.600 -0.173 0.000 1.048 91 K CA 1.685 57.851 56.287 -0.202 0.000 0.930 91 K CB -0.169 32.268 32.500 -0.105 0.000 0.716 91 K HN 0.338 nan 8.250 nan 0.000 0.444 92 R N -0.825 119.574 120.500 -0.167 0.000 2.148 92 R HA -0.031 4.309 4.340 -0.000 0.000 0.227 92 R C 0.966 177.182 176.300 -0.140 0.000 1.103 92 R CA 1.805 57.826 56.100 -0.132 0.000 0.983 92 R CB -0.184 30.042 30.300 -0.123 0.000 0.874 92 R HN 0.357 nan 8.270 nan 0.000 0.451 93 G N -1.147 107.535 108.800 -0.197 0.000 2.168 93 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.197 93 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.197 93 G C -0.270 174.535 174.900 -0.158 0.000 0.997 93 G CA -0.030 44.963 45.100 -0.179 0.000 0.658 93 G HN 0.195 nan 8.290 nan 0.000 0.513 94 I N 2.573 123.042 120.570 -0.168 0.000 2.379 94 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 94 I C -1.876 174.150 176.117 -0.152 0.000 1.063 94 I CA -2.165 59.057 61.300 -0.130 0.000 1.351 94 I CB 0.924 38.852 38.000 -0.119 0.000 1.410 94 I HN -0.163 nan 8.210 nan 0.000 0.505 95 P HA 0.001 nan 4.420 nan 0.000 0.258 95 P C -0.664 176.523 177.300 -0.189 0.000 1.187 95 P CA 0.273 63.265 63.100 -0.180 0.000 0.767 95 P CB 0.462 32.113 31.700 -0.081 0.000 0.770 96 V N 5.724 125.417 119.914 -0.369 0.000 2.709 96 V HA 0.606 4.726 4.120 -0.000 0.000 0.308 96 V C -1.535 174.311 176.094 -0.413 0.000 1.062 96 V CA -0.767 61.424 62.300 -0.182 0.000 0.901 96 V CB 1.330 33.138 31.823 -0.025 0.000 1.003 96 V HN 0.219 nan 8.190 nan 0.000 0.425 97 F N 5.887 125.968 119.950 0.218 0.000 2.564 97 F HA 0.878 5.404 4.527 -0.000 0.000 0.368 97 F C 0.259 176.184 175.800 0.208 0.000 1.127 97 F CA -0.026 58.152 58.000 0.297 0.000 1.170 97 F CB 1.663 40.798 39.000 0.225 0.000 1.397 97 F HN 0.746 nan 8.300 nan 0.000 0.493 98 A N 2.681 125.737 122.820 0.393 0.000 2.577 98 A HA 0.800 5.120 4.320 -0.000 0.000 0.297 98 A C -2.060 175.761 177.584 0.395 0.000 1.060 98 A CA -0.798 51.346 52.037 0.179 0.000 0.697 98 A CB 0.955 20.041 19.000 0.144 0.000 1.281 98 A HN 0.755 nan 8.150 nan 0.000 0.402 99 W N 0.895 122.287 121.300 0.153 0.000 3.137 99 W HA 0.721 5.381 4.660 -0.000 0.000 0.324 99 W C -0.736 175.864 176.519 0.134 0.000 1.253 99 W CA -0.903 56.520 57.345 0.130 0.000 1.183 99 W CB 1.098 30.624 29.460 0.109 0.000 1.424 99 W HN 0.732 nan 8.180 nan 0.000 0.566 100 K N 1.747 122.346 120.400 0.332 0.000 2.379 100 K HA 0.441 4.761 4.320 -0.000 0.000 0.284 100 K C 0.792 177.588 176.600 0.327 0.000 1.044 100 K CA 1.052 57.504 56.287 0.275 0.000 0.974 100 K CB 0.117 32.791 32.500 0.290 0.000 0.962 100 K HN 1.346 nan 8.250 nan 0.000 0.474 101 G N 3.174 112.088 108.800 0.191 0.000 2.270 101 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.224 101 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.224 101 G C -0.556 174.401 174.900 0.095 0.000 1.079 101 G CA -0.371 44.829 45.100 0.167 0.000 0.807 101 G HN 0.675 nan 8.290 nan 0.000 0.492 102 E N 0.823 120.909 120.200 -0.190 0.000 2.366 102 E HA 0.485 4.835 4.350 -0.000 0.000 0.266 102 E C 1.274 177.803 176.600 -0.120 0.000 1.051 102 E CA 0.283 56.565 56.400 -0.196 0.000 0.884 102 E CB 0.843 30.256 29.700 -0.477 0.000 1.006 102 E HN 0.462 nan 8.360 nan 0.000 0.417 103 T N -0.347 114.210 114.554 0.004 0.000 2.816 103 T HA 0.084 4.434 4.350 -0.000 0.000 0.282 103 T C 1.009 175.705 174.700 -0.006 0.000 0.993 103 T CA -0.813 61.281 62.100 -0.009 0.000 0.994 103 T CB 0.939 69.829 68.868 0.038 0.000 1.025 103 T HN 0.302 nan 8.240 nan 0.000 0.529 104 E N 0.824 121.014 120.200 -0.017 0.000 2.204 104 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 104 E C 1.880 178.536 176.600 0.095 0.000 0.990 104 E CA 1.227 57.634 56.400 0.011 0.000 0.821 104 E CB -0.194 29.494 29.700 -0.020 0.000 0.750 104 E HN 0.754 nan 8.360 nan 0.000 0.477 105 E N 0.981 121.224 120.200 0.073 0.000 2.028 105 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 105 E C 2.015 178.693 176.600 0.129 0.000 0.984 105 E CA 0.954 57.407 56.400 0.088 0.000 0.800 105 E CB -0.188 29.547 29.700 0.059 0.000 0.758 105 E HN 0.328 nan 8.360 nan 0.000 0.448 106 E N -0.324 119.942 120.200 0.111 0.000 2.118 106 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 106 E C 1.858 178.537 176.600 0.132 0.000 0.992 106 E CA 1.086 57.570 56.400 0.139 0.000 0.804 106 E CB -0.252 29.562 29.700 0.189 0.000 0.741 106 E HN 0.297 nan 8.360 nan 0.000 0.458 107 Y N 0.804 121.062 120.300 -0.068 0.000 2.070 107 Y HA -0.278 4.272 4.550 -0.000 0.000 0.280 107 Y C 2.293 178.150 175.900 -0.072 0.000 1.148 107 Y CA 1.836 59.863 58.100 -0.121 0.000 1.125 107 Y CB -0.142 38.237 38.460 -0.136 0.000 0.975 107 Y HN -0.021 nan 8.280 nan 0.000 0.492 108 M N -0.669 118.924 119.600 -0.012 0.000 2.394 108 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 108 M C 1.747 177.936 176.300 -0.186 0.000 1.073 108 M CA 1.419 56.606 55.300 -0.189 0.000 1.111 108 M CB -0.657 31.916 32.600 -0.045 0.000 1.401 108 M HN 0.602 nan 8.290 nan 0.000 0.448 109 W N -0.695 120.482 121.300 -0.204 0.000 2.379 109 W HA -0.223 4.437 4.660 -0.000 0.000 0.307 109 W C 2.168 178.526 176.519 -0.269 0.000 1.200 109 W CA 1.736 58.975 57.345 -0.176 0.000 1.297 109 W CB -0.555 28.869 29.460 -0.059 0.000 1.140 109 W HN 0.188 nan 8.180 nan 0.000 0.507 110 C N 0.555 119.887 119.300 0.053 0.000 2.413 110 C HA -0.259 4.201 4.460 -0.000 0.000 0.276 110 C C 2.822 177.538 174.990 -0.456 0.000 1.248 110 C CA 1.558 60.473 59.018 -0.172 0.000 1.742 110 C CB -1.457 26.280 27.740 -0.005 0.000 2.017 110 C HN 0.547 nan 8.230 nan 0.000 0.481 111 M N 0.431 119.736 119.600 -0.493 0.000 2.213 111 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 111 M C 2.069 178.085 176.300 -0.473 0.000 1.062 111 M CA 1.669 56.667 55.300 -0.504 0.000 1.105 111 M CB -0.274 31.958 32.600 -0.613 0.000 1.385 111 M HN 0.337 nan 8.290 nan 0.000 0.417 112 K N -0.372 119.711 120.400 -0.529 0.000 2.217 112 K HA -0.103 4.217 4.320 -0.000 0.000 0.202 112 K C 1.951 178.256 176.600 -0.492 0.000 1.051 112 K CA 0.866 56.895 56.287 -0.430 0.000 0.952 112 K CB 0.047 32.313 32.500 -0.390 0.000 0.736 112 K HN 0.382 nan 8.250 nan 0.000 0.453 113 Q N -0.222 119.096 119.800 -0.803 0.000 2.291 113 Q HA -0.086 4.254 4.340 -0.000 0.000 0.205 113 Q C 1.947 177.592 176.000 -0.590 0.000 0.970 113 Q CA 1.623 56.818 55.803 -1.013 0.000 0.876 113 Q CB -0.271 27.158 28.738 -2.181 0.000 0.935 113 Q HN 0.460 nan 8.270 nan 0.000 0.455 114 T N -2.859 111.470 114.554 -0.375 0.000 3.113 114 T HA 0.128 4.478 4.350 -0.000 0.000 0.256 114 T C 1.389 176.101 174.700 0.019 0.000 1.131 114 T CA 0.084 62.112 62.100 -0.121 0.000 1.074 114 T CB -0.094 68.717 68.868 -0.095 0.000 0.944 114 T HN 0.110 nan 8.240 nan 0.000 0.516 115 L N 1.006 122.226 121.223 -0.006 0.000 2.791 115 L HA 0.456 4.796 4.340 -0.000 0.000 0.239 115 L C 0.512 177.505 176.870 0.206 0.000 1.203 115 L CA -0.425 54.497 54.840 0.137 0.000 1.002 115 L CB -0.278 41.843 42.059 0.104 0.000 1.295 115 L HN 0.416 nan 8.230 nan 0.000 0.504 116 K N -2.559 117.909 120.400 0.114 0.000 2.571 116 K HA 0.627 4.947 4.320 -0.000 0.000 0.289 116 K C 0.122 176.675 176.600 -0.078 0.000 1.028 116 K CA -0.470 55.844 56.287 0.046 0.000 0.895 116 K CB 1.280 33.754 32.500 -0.044 0.000 1.534 116 K HN -0.150 nan 8.250 nan 0.000 0.421 117 G N 0.441 109.183 108.800 -0.096 0.000 2.212 117 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.255 117 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.255 117 G C -0.727 174.048 174.900 -0.208 0.000 1.062 117 G CA 0.154 45.168 45.100 -0.143 0.000 0.815 117 G HN 0.337 nan 8.290 nan 0.000 0.497 123 Y N 1.877 122.235 120.300 0.097 0.000 2.295 123 Y HA 0.503 5.053 4.550 -0.000 0.000 0.331 123 Y C -1.572 174.245 175.900 -0.139 0.000 1.311 123 Y CA -2.340 55.799 58.100 0.065 0.000 1.430 123 Y CB 0.425 38.868 38.460 -0.028 0.000 1.339 123 Y HN -0.070 nan 8.280 nan 0.000 0.552 124 P HA 0.058 nan 4.420 nan 0.000 0.272 124 P C -0.662 176.429 177.300 -0.349 0.000 1.240 124 P CA -0.135 62.588 63.100 -0.628 0.000 0.791 124 P CB 0.925 32.457 31.700 -0.281 0.000 0.978 125 N N -1.161 117.304 118.700 -0.391 0.000 2.143 125 N HA 0.167 4.907 4.740 -0.000 0.000 0.222 125 N C -0.017 175.429 175.510 -0.107 0.000 1.264 125 N CA 0.074 52.998 53.050 -0.211 0.000 0.897 125 N CB 0.302 38.775 38.487 -0.022 0.000 1.092 125 N HN 0.141 nan 8.380 nan 0.000 0.516 126 M N 0.776 120.268 119.600 -0.179 0.000 2.531 126 M HA 0.449 4.929 4.480 -0.000 0.000 0.286 126 M C -1.594 174.630 176.300 -0.127 0.000 1.232 126 M CA -0.446 54.796 55.300 -0.098 0.000 0.877 126 M CB 2.428 34.959 32.600 -0.115 0.000 1.726 126 M HN -0.040 nan 8.290 nan 0.000 0.463 127 L N 2.590 123.755 121.223 -0.096 0.000 2.346 127 L HA 0.692 5.031 4.340 -0.000 0.000 0.276 127 L C -1.035 175.758 176.870 -0.129 0.000 1.006 127 L CA -0.683 54.085 54.840 -0.121 0.000 0.817 127 L CB 2.422 44.420 42.059 -0.101 0.000 1.272 127 L HN 0.570 nan 8.230 nan 0.000 0.421 128 L N 3.090 124.194 121.223 -0.199 0.000 2.372 128 L HA 0.566 4.906 4.340 -0.000 0.000 0.273 128 L C -1.578 175.136 176.870 -0.259 0.000 0.989 128 L CA -0.152 54.572 54.840 -0.194 0.000 0.841 128 L CB 1.547 43.501 42.059 -0.174 0.000 1.225 128 L HN 0.534 nan 8.230 nan 0.000 0.414 129 D N 2.442 122.746 120.400 -0.159 0.000 2.671 129 D HA 0.348 4.988 4.640 -0.000 0.000 0.232 129 D C -1.668 174.563 176.300 -0.115 0.000 1.114 129 D CA -0.166 53.741 54.000 -0.155 0.000 0.858 129 D CB 2.562 43.289 40.800 -0.122 0.000 1.544 129 D HN 0.376 nan 8.370 nan 0.000 0.471 130 D N 1.423 121.741 120.400 -0.138 0.000 2.375 130 D HA 0.496 5.136 4.640 -0.000 0.000 0.259 130 D C 0.640 176.737 176.300 -0.339 0.000 1.235 130 D CA -0.009 53.879 54.000 -0.186 0.000 0.924 130 D CB 0.202 40.909 40.800 -0.155 0.000 1.143 130 D HN 0.593 nan 8.370 nan 0.000 0.529 131 G N 1.681 110.229 108.800 -0.420 0.000 2.255 131 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.196 131 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.196 131 G C 1.057 175.917 174.900 -0.067 0.000 0.998 131 G CA 0.343 45.098 45.100 -0.574 0.000 0.656 131 G HN 1.427 nan 8.290 nan 0.000 0.490 132 G N -0.109 108.679 108.800 -0.020 0.000 2.176 132 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 132 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 132 G C 0.775 175.741 174.900 0.109 0.000 0.979 132 G CA 1.121 46.247 45.100 0.044 0.000 0.641 132 G HN 0.602 nan 8.290 nan 0.000 0.530 133 D N -0.103 120.398 120.400 0.168 0.000 2.117 133 D HA -0.019 4.621 4.640 -0.000 0.000 0.197 133 D C 2.443 178.808 176.300 0.109 0.000 0.987 133 D CA 1.239 55.348 54.000 0.182 0.000 0.829 133 D CB -0.153 40.813 40.800 0.277 0.000 0.961 133 D HN 0.412 nan 8.370 nan 0.000 0.460 134 L N 0.765 122.011 121.223 0.038 0.000 2.027 134 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 134 L C 2.220 179.117 176.870 0.046 0.000 1.074 134 L CA 1.726 56.571 54.840 0.009 0.000 0.745 134 L CB -0.985 41.021 42.059 -0.089 0.000 0.898 134 L HN -0.042 nan 8.230 nan 0.000 0.433 135 T N -0.009 114.550 114.554 0.009 0.000 2.607 135 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 135 T C 1.668 176.374 174.700 0.011 0.000 1.049 135 T CA 2.197 64.292 62.100 -0.009 0.000 1.162 135 T CB -0.568 68.283 68.868 -0.028 0.000 0.863 135 T HN 0.507 nan 8.240 nan 0.000 0.424 136 N N -0.254 118.470 118.700 0.040 0.000 2.094 136 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 136 N C 1.772 177.311 175.510 0.050 0.000 1.023 136 N CA 1.392 54.467 53.050 0.042 0.000 0.857 136 N CB -0.276 38.252 38.487 0.067 0.000 1.013 136 N HN 0.392 nan 8.380 nan 0.000 0.426 137 Y N 1.762 122.045 120.300 -0.028 0.000 2.133 137 Y HA -0.171 4.379 4.550 -0.000 0.000 0.287 137 Y C 2.220 178.086 175.900 -0.057 0.000 1.134 137 Y CA 1.093 59.169 58.100 -0.039 0.000 1.133 137 Y CB -0.551 37.883 38.460 -0.045 0.000 0.987 137 Y HN -0.190 nan 8.280 nan 0.000 0.502 138 V N -0.012 119.882 119.914 -0.032 0.000 2.332 138 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 138 V C 2.255 178.241 176.094 -0.179 0.000 1.055 138 V CA 1.909 64.131 62.300 -0.131 0.000 1.038 138 V CB -0.777 31.014 31.823 -0.053 0.000 0.651 138 V HN 0.350 nan 8.190 nan 0.000 0.450 139 L N -0.307 120.841 121.223 -0.125 0.000 2.095 139 L HA -0.028 4.312 4.340 -0.000 0.000 0.204 139 L C 1.812 178.602 176.870 -0.133 0.000 1.080 139 L CA 1.746 56.518 54.840 -0.113 0.000 0.759 139 L CB -0.653 41.363 42.059 -0.072 0.000 0.914 139 L HN 0.314 nan 8.230 nan 0.000 0.439 140 D N -1.545 118.770 120.400 -0.142 0.000 2.349 140 D HA 0.013 4.653 4.640 -0.000 0.000 0.214 140 D C 0.957 177.139 176.300 -0.198 0.000 1.063 140 D CA 0.345 54.266 54.000 -0.131 0.000 0.847 140 D CB 0.669 41.426 40.800 -0.071 0.000 0.933 140 D HN 0.206 nan 8.370 nan 0.000 0.513 141 E N -0.654 119.333 120.200 -0.355 0.000 2.862 141 E HA 0.173 4.523 4.350 -0.000 0.000 0.204 141 E C -0.949 175.368 176.600 -0.473 0.000 0.966 141 E CA -0.003 56.125 56.400 -0.454 0.000 1.257 141 E CB 0.246 29.524 29.700 -0.703 0.000 1.053 141 E HN 0.026 nan 8.360 nan 0.000 0.487 145 L N 3.367 124.428 121.223 -0.269 0.000 3.218 145 L HA 0.472 4.812 4.340 -0.000 0.000 0.279 145 L C 0.096 176.854 176.870 -0.187 0.000 1.287 145 L CA -0.150 54.540 54.840 -0.251 0.000 1.024 145 L CB 0.543 42.468 42.059 -0.223 0.000 1.409 145 L HN 0.365 nan 8.230 nan 0.000 0.580 146 D N 0.129 120.432 120.400 -0.161 0.000 2.398 146 D HA 0.119 4.759 4.640 -0.000 0.000 0.210 146 D C 1.754 177.991 176.300 -0.104 0.000 1.094 146 D CA 0.405 54.334 54.000 -0.119 0.000 0.839 146 D CB 1.045 41.786 40.800 -0.097 0.000 0.963 146 D HN 0.263 nan 8.370 nan 0.000 0.506 147 G N -0.120 108.605 108.800 -0.125 0.000 3.044 147 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.223 147 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.223 147 G C 1.326 176.121 174.900 -0.175 0.000 1.123 147 G CA -0.089 44.946 45.100 -0.108 0.000 0.765 147 G HN 0.090 nan 8.290 nan 0.000 0.546 148 K N -0.320 119.938 120.400 -0.237 0.000 2.370 148 K HA 0.301 4.621 4.320 -0.000 0.000 0.194 148 K C -0.041 176.281 176.600 -0.463 0.000 1.070 148 K CA -0.018 56.080 56.287 -0.315 0.000 0.998 148 K CB 0.889 33.242 32.500 -0.244 0.000 0.911 148 K HN 0.132 nan 8.250 nan 0.000 0.533 149 I N 1.773 122.129 120.570 -0.357 0.000 2.312 149 I HA 0.093 4.263 4.170 -0.000 0.000 0.290 149 I C 0.227 176.218 176.117 -0.211 0.000 1.008 149 I CA -0.337 60.794 61.300 -0.281 0.000 1.226 149 I CB 0.694 38.599 38.000 -0.157 0.000 1.371 149 I HN 0.073 nan 8.210 nan 0.000 0.468 150 Y N 4.451 124.787 120.300 0.060 0.000 2.523 150 Y HA 0.336 4.886 4.550 -0.000 0.000 0.279 150 Y C 1.473 177.403 175.900 0.050 0.000 1.139 150 Y CA -0.244 57.898 58.100 0.071 0.000 1.296 150 Y CB 0.254 38.789 38.460 0.125 0.000 1.045 150 Y HN 0.641 nan 8.280 nan 0.000 0.538 151 G N -0.968 107.921 108.800 0.148 0.000 2.442 151 G HA2 0.421 4.381 3.960 -0.000 0.000 0.296 151 G HA3 0.421 4.381 3.960 -0.000 0.000 0.296 151 G C -2.267 172.637 174.900 0.007 0.000 1.564 151 G CA -0.600 44.538 45.100 0.064 0.000 0.828 151 G HN -0.109 nan 8.290 nan 0.000 0.571 152 V N 0.191 120.089 119.914 -0.026 0.000 2.735 152 V HA 0.848 4.968 4.120 -0.000 0.000 0.310 152 V C -0.410 175.648 176.094 -0.060 0.000 1.061 152 V CA -0.544 61.724 62.300 -0.053 0.000 0.913 152 V CB 2.179 33.963 31.823 -0.065 0.000 1.005 152 V HN 0.961 nan 8.190 nan 0.000 0.428 153 S N 4.666 120.330 115.700 -0.060 0.000 2.456 153 S HA 0.592 5.062 4.470 -0.000 0.000 0.316 153 S C -0.845 173.726 174.600 -0.049 0.000 1.089 153 S CA -0.401 57.770 58.200 -0.047 0.000 1.101 153 S CB 1.331 64.516 63.200 -0.026 0.000 0.995 153 S HN 0.841 nan 8.310 nan 0.000 0.468 154 E N 1.724 121.894 120.200 -0.049 0.000 2.165 154 E HA 0.285 4.635 4.350 -0.000 0.000 0.266 154 E C 0.303 176.888 176.600 -0.025 0.000 0.889 154 E CA -0.425 55.940 56.400 -0.059 0.000 0.756 154 E CB 1.042 30.686 29.700 -0.092 0.000 1.131 154 E HN 0.598 nan 8.360 nan 0.000 0.411 155 E N 2.391 122.581 120.200 -0.016 0.000 2.276 155 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 155 E C -0.169 176.440 176.600 0.016 0.000 0.983 155 E CA 0.362 56.785 56.400 0.039 0.000 0.861 155 E CB 0.634 30.400 29.700 0.110 0.000 0.817 155 E HN 0.479 nan 8.360 nan 0.000 0.485 156 T N -1.296 113.226 114.554 -0.053 0.000 2.942 156 T HA 0.184 4.534 4.350 -0.000 0.000 0.289 156 T C 0.917 175.581 174.700 -0.060 0.000 1.044 156 T CA -0.378 61.683 62.100 -0.065 0.000 1.023 156 T CB 1.753 70.530 68.868 -0.153 0.000 1.123 156 T HN -0.076 nan 8.240 nan 0.000 0.512 157 T N 1.665 116.206 114.554 -0.022 0.000 2.720 157 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 157 T C 1.987 176.694 174.700 0.011 0.000 1.037 157 T CA 1.984 64.095 62.100 0.018 0.000 1.144 157 T CB -0.539 68.349 68.868 0.032 0.000 0.864 157 T HN 0.668 nan 8.240 nan 0.000 0.444 158 T N 1.147 115.681 114.554 -0.034 0.000 2.821 158 T HA 0.014 4.364 4.350 -0.000 0.000 0.267 158 T C 2.321 177.017 174.700 -0.007 0.000 1.046 158 T CA 1.225 63.323 62.100 -0.004 0.000 1.139 158 T CB -0.803 68.043 68.868 -0.037 0.000 0.871 158 T HN 0.551 nan 8.240 nan 0.000 0.454 159 G N 0.942 109.678 108.800 -0.107 0.000 2.422 159 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 159 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 159 G C 1.663 176.525 174.900 -0.064 0.000 1.146 159 G CA 0.873 45.924 45.100 -0.082 0.000 0.769 159 G HN 0.450 nan 8.290 nan 0.000 0.547 160 V N 1.068 120.947 119.914 -0.058 0.000 2.379 160 V HA -0.126 3.994 4.120 -0.000 0.000 0.245 160 V C 2.617 178.703 176.094 -0.014 0.000 1.044 160 V CA 2.082 64.327 62.300 -0.090 0.000 1.036 160 V CB -0.427 31.390 31.823 -0.012 0.000 0.664 160 V HN 0.466 nan 8.190 nan 0.000 0.453 161 K N 1.531 121.993 120.400 0.103 0.000 2.034 161 K HA -0.353 3.967 4.320 -0.000 0.000 0.214 161 K C 2.051 178.717 176.600 0.110 0.000 1.051 161 K CA 2.599 58.982 56.287 0.160 0.000 0.931 161 K CB -0.517 32.060 32.500 0.128 0.000 0.715 161 K HN 0.600 nan 8.250 nan 0.000 0.446 162 N N 0.626 119.366 118.700 0.067 0.000 2.037 162 N HA -0.241 4.499 4.740 -0.000 0.000 0.196 162 N C 1.936 177.442 175.510 -0.006 0.000 1.034 162 N CA 2.258 55.337 53.050 0.047 0.000 0.861 162 N CB -0.482 38.040 38.487 0.058 0.000 1.039 162 N HN 0.311 nan 8.380 nan 0.000 0.427 163 L N -1.496 119.671 121.223 -0.094 0.000 2.079 163 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 163 L C 1.905 178.664 176.870 -0.186 0.000 1.081 163 L CA 1.249 55.970 54.840 -0.199 0.000 0.752 163 L CB -0.560 41.281 42.059 -0.363 0.000 0.896 163 L HN 0.289 nan 8.230 nan 0.000 0.433 164 Y N -0.139 120.150 120.300 -0.018 0.000 2.337 164 Y HA -0.127 4.423 4.550 -0.000 0.000 0.293 164 Y C 2.461 178.356 175.900 -0.009 0.000 1.123 164 Y CA 0.698 58.786 58.100 -0.018 0.000 1.201 164 Y CB -0.340 38.118 38.460 -0.003 0.000 1.011 164 Y HN 0.046 nan 8.280 nan 0.000 0.545 165 K N -0.041 120.445 120.400 0.142 0.000 2.147 165 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 165 K C 2.066 178.696 176.600 0.049 0.000 1.049 165 K CA 1.335 57.671 56.287 0.083 0.000 0.936 165 K CB -0.096 32.444 32.500 0.068 0.000 0.722 165 K HN 0.296 nan 8.250 nan 0.000 0.446 166 R N 0.199 120.716 120.500 0.029 0.000 2.075 166 R HA -0.044 4.296 4.340 -0.000 0.000 0.226 166 R C 2.283 178.587 176.300 0.007 0.000 1.114 166 R CA 0.687 56.791 56.100 0.005 0.000 0.972 166 R CB -0.363 29.925 30.300 -0.021 0.000 0.869 166 R HN 0.076 nan 8.270 nan 0.000 0.437 167 L N 1.452 122.685 121.223 0.017 0.000 2.046 167 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 167 L C 2.328 179.219 176.870 0.035 0.000 1.077 167 L CA 1.838 56.692 54.840 0.024 0.000 0.747 167 L CB -0.489 41.605 42.059 0.057 0.000 0.896 167 L HN 0.045 nan 8.230 nan 0.000 0.432 168 Q N -0.335 119.497 119.800 0.054 0.000 2.084 168 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 168 Q C 2.493 178.506 176.000 0.023 0.000 0.978 168 Q CA 2.046 57.871 55.803 0.038 0.000 0.844 168 Q CB -0.241 28.524 28.738 0.045 0.000 0.898 168 Q HN 0.512 nan 8.270 nan 0.000 0.426 169 R N -1.496 119.016 120.500 0.021 0.000 2.189 169 R HA -0.011 4.329 4.340 -0.000 0.000 0.218 169 R C 0.570 176.873 176.300 0.005 0.000 1.074 169 R CA 1.108 57.215 56.100 0.012 0.000 0.991 169 R CB 0.058 30.365 30.300 0.010 0.000 0.883 169 R HN 0.401 nan 8.270 nan 0.000 0.457 170 G N 0.576 109.379 108.800 0.004 0.000 2.134 170 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.209 170 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.209 170 G C 0.381 175.277 174.900 -0.007 0.000 0.993 170 G CA 0.270 45.370 45.100 -0.001 0.000 0.669 170 G HN 0.365 nan 8.290 nan 0.000 0.519 171 K N -0.801 119.593 120.400 -0.009 0.000 2.373 171 K HA 0.356 4.676 4.320 -0.000 0.000 0.202 171 K C 0.515 177.101 176.600 -0.023 0.000 1.025 171 K CA -0.469 55.808 56.287 -0.016 0.000 1.115 171 K CB 0.414 32.904 32.500 -0.015 0.000 0.858 171 K HN 0.239 nan 8.250 nan 0.000 0.525 172 L N 1.848 123.057 121.223 -0.024 0.000 2.325 172 L HA 0.081 4.421 4.340 -0.000 0.000 0.284 172 L C 0.923 177.778 176.870 -0.024 0.000 1.089 172 L CA 0.697 55.517 54.840 -0.034 0.000 0.836 172 L CB 0.817 42.847 42.059 -0.048 0.000 1.184 172 L HN 0.110 nan 8.230 nan 0.000 0.444 173 T N 2.593 117.131 114.554 -0.025 0.000 3.022 173 T HA 0.285 4.635 4.350 -0.000 0.000 0.250 173 T C 0.539 175.237 174.700 -0.002 0.000 1.060 173 T CA 0.324 62.414 62.100 -0.017 0.000 1.013 173 T CB -0.304 68.545 68.868 -0.031 0.000 0.982 173 T HN 0.491 nan 8.240 nan 0.000 0.508 174 I N -1.195 119.373 120.570 -0.002 0.000 2.730 174 I HA 0.666 4.836 4.170 -0.000 0.000 0.298 174 I C -3.075 173.069 176.117 0.044 0.000 1.089 174 I CA -3.290 58.025 61.300 0.026 0.000 1.041 174 I CB 2.301 40.303 38.000 0.004 0.000 1.235 174 I HN -0.311 nan 8.210 nan 0.000 0.423 175 P HA 0.194 nan 4.420 nan 0.000 0.268 175 P C -0.847 176.500 177.300 0.079 0.000 1.205 175 P CA 0.017 63.230 63.100 0.189 0.000 0.771 175 P CB 1.153 33.052 31.700 0.332 0.000 0.858 176 A N 3.670 126.514 122.820 0.041 0.000 2.343 176 A HA 0.613 4.933 4.320 -0.000 0.000 0.308 176 A C -0.512 177.045 177.584 -0.046 0.000 1.092 176 A CA -0.745 51.257 52.037 -0.059 0.000 0.751 176 A CB 0.910 19.817 19.000 -0.155 0.000 1.203 176 A HN 0.500 nan 8.150 nan 0.000 0.452 177 M N 2.821 122.383 119.600 -0.063 0.000 2.108 177 M HA 0.277 4.757 4.480 -0.000 0.000 0.354 177 M C -0.053 176.202 176.300 -0.074 0.000 1.229 177 M CA -0.305 54.962 55.300 -0.056 0.000 1.081 177 M CB 0.571 33.132 32.600 -0.065 0.000 1.606 177 M HN 0.674 nan 8.290 nan 0.000 0.467 178 N N 4.609 123.254 118.700 -0.092 0.000 2.663 178 N HA 0.121 4.861 4.740 -0.000 0.000 0.250 178 N C 0.192 175.754 175.510 0.087 0.000 1.129 178 N CA -0.043 52.978 53.050 -0.048 0.000 0.995 178 N CB 0.358 38.783 38.487 -0.103 0.000 1.324 178 N HN 0.624 nan 8.380 nan 0.000 0.512 179 V N 3.283 123.233 119.914 0.059 0.000 2.488 179 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 179 V C 2.171 178.326 176.094 0.102 0.000 1.046 179 V CA 1.264 63.616 62.300 0.086 0.000 1.053 179 V CB -0.783 31.082 31.823 0.071 0.000 0.679 179 V HN 0.629 nan 8.190 nan 0.000 0.458 180 N N 0.832 119.584 118.700 0.087 0.000 2.091 180 N HA -0.211 4.528 4.740 -0.000 0.000 0.193 180 N C 1.283 176.863 175.510 0.116 0.000 1.021 180 N CA 1.777 54.879 53.050 0.087 0.000 0.862 180 N CB -0.157 38.371 38.487 0.068 0.000 1.018 180 N HN 0.431 nan 8.380 nan 0.000 0.429 181 D N -0.351 120.158 120.400 0.181 0.000 2.325 181 D HA 0.075 4.715 4.640 -0.000 0.000 0.225 181 D C -0.293 176.115 176.300 0.181 0.000 1.096 181 D CA 0.141 54.266 54.000 0.208 0.000 0.844 181 D CB 0.038 41.047 40.800 0.349 0.000 0.925 181 D HN 0.139 nan 8.370 nan 0.000 0.513 182 S N 0.085 115.880 115.700 0.158 0.000 2.562 182 S HA 0.028 4.498 4.470 -0.000 0.000 0.281 182 S C 1.958 176.594 174.600 0.060 0.000 1.333 182 S CA -0.576 57.688 58.200 0.107 0.000 1.052 182 S CB 1.997 65.249 63.200 0.087 0.000 0.884 182 S HN -0.053 nan 8.310 nan 0.000 0.506 183 V N 3.310 123.229 119.914 0.008 0.000 2.332 183 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 183 V C 2.618 178.778 176.094 0.111 0.000 1.055 183 V CA 2.258 64.537 62.300 -0.035 0.000 1.038 183 V CB -1.500 30.121 31.823 -0.338 0.000 0.651 183 V HN 1.077 nan 8.190 nan 0.000 0.450 184 T N -2.888 111.684 114.554 0.031 0.000 3.155 184 T HA -0.095 4.255 4.350 -0.000 0.000 0.264 184 T C 1.623 176.325 174.700 0.003 0.000 1.160 184 T CA 0.985 63.037 62.100 -0.080 0.000 1.075 184 T CB 0.080 68.793 68.868 -0.257 0.000 0.921 184 T HN 0.323 nan 8.240 nan 0.000 0.533 185 K N 1.046 121.492 120.400 0.076 0.000 2.274 185 K HA 0.220 4.540 4.320 -0.000 0.000 0.219 185 K C 2.592 179.244 176.600 0.088 0.000 1.058 185 K CA 1.002 57.328 56.287 0.065 0.000 0.920 185 K CB -0.505 32.028 32.500 0.056 0.000 1.124 185 K HN 0.252 nan 8.250 nan 0.000 0.464 186 S N 1.256 116.996 115.700 0.065 0.000 2.381 186 S HA -0.139 4.331 4.470 -0.000 0.000 0.230 186 S C 1.310 175.872 174.600 -0.063 0.000 1.052 186 S CA 1.564 59.774 58.200 0.017 0.000 1.068 186 S CB -0.047 63.168 63.200 0.025 0.000 0.918 186 S HN 0.204 nan 8.310 nan 0.000 0.448 187 K N -0.408 119.947 120.400 -0.074 0.000 2.446 187 K HA 0.295 4.615 4.320 -0.000 0.000 0.203 187 K C 0.136 176.296 176.600 -0.734 0.000 1.027 187 K CA 0.087 56.162 56.287 -0.355 0.000 1.166 187 K CB -0.147 32.144 32.500 -0.348 0.000 0.869 187 K HN 0.505 nan 8.250 nan 0.000 0.504 188 F N -0.648 119.165 119.950 -0.228 0.000 2.102 188 F HA 0.039 4.566 4.527 -0.000 0.000 0.254 188 F C 2.005 177.718 175.800 -0.145 0.000 0.975 188 F CA -0.176 57.738 58.000 -0.143 0.000 1.176 188 F CB -0.048 38.943 39.000 -0.014 0.000 1.358 188 F HN -0.060 nan 8.300 nan 0.000 0.728 189 D N 1.025 121.473 120.400 0.080 0.000 2.088 189 D HA -0.180 4.460 4.640 -0.000 0.000 0.191 189 D C 1.440 177.696 176.300 -0.075 0.000 0.992 189 D CA 2.107 56.102 54.000 -0.008 0.000 0.831 189 D CB -0.358 40.476 40.800 0.058 0.000 0.973 189 D HN 0.101 nan 8.370 nan 0.000 0.447 190 N N 0.020 118.705 118.700 -0.024 0.000 2.104 190 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 190 N C 1.598 177.031 175.510 -0.129 0.000 1.024 190 N CA 0.802 53.838 53.050 -0.025 0.000 0.853 190 N CB -0.403 38.062 38.487 -0.038 0.000 1.008 190 N HN 0.234 nan 8.380 nan 0.000 0.424 191 L N -0.841 120.224 121.223 -0.263 0.000 2.051 191 L HA 0.037 4.377 4.340 -0.000 0.000 0.202 191 L C 1.480 178.173 176.870 -0.295 0.000 1.097 191 L CA 1.421 56.032 54.840 -0.383 0.000 0.762 191 L CB -0.857 40.789 42.059 -0.687 0.000 0.913 191 L HN 0.074 nan 8.230 nan 0.000 0.447 192 Y N 0.032 120.241 120.300 -0.151 0.000 2.373 192 Y HA 0.079 4.628 4.550 -0.000 0.000 0.293 192 Y C 2.396 178.182 175.900 -0.190 0.000 1.129 192 Y CA 0.631 58.656 58.100 -0.125 0.000 1.226 192 Y CB -1.573 36.854 38.460 -0.055 0.000 1.000 192 Y HN 0.264 nan 8.280 nan 0.000 0.549 193 G N -0.687 107.962 108.800 -0.252 0.000 2.453 193 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.215 193 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.215 193 G C 1.762 176.341 174.900 -0.535 0.000 1.201 193 G CA 1.370 45.976 45.100 -0.824 0.000 0.784 193 G HN 0.463 nan 8.290 nan 0.000 0.545 194 C N -0.045 119.096 119.300 -0.264 0.000 2.422 194 C HA 0.066 4.526 4.460 -0.000 0.000 0.279 194 C C 2.803 177.812 174.990 0.031 0.000 1.305 194 C CA 0.729 59.782 59.018 0.058 0.000 1.757 194 C CB -0.917 26.865 27.740 0.071 0.000 1.962 194 C HN 0.552 nan 8.230 nan 0.000 0.499 195 R N 0.919 121.414 120.500 -0.007 0.000 2.127 195 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 195 R C 1.836 178.159 176.300 0.039 0.000 1.134 195 R CA 1.630 57.742 56.100 0.020 0.000 0.975 195 R CB -0.096 30.228 30.300 0.041 0.000 0.865 195 R HN 0.639 nan 8.270 nan 0.000 0.447 196 E N -1.119 119.108 120.200 0.045 0.000 2.201 196 E HA -0.035 4.314 4.350 -0.000 0.000 0.193 196 E C 1.768 178.439 176.600 0.118 0.000 0.957 196 E CA 0.880 57.328 56.400 0.080 0.000 0.858 196 E CB 0.449 30.189 29.700 0.068 0.000 0.816 196 E HN 0.364 nan 8.360 nan 0.000 0.475 197 S N 0.734 116.519 115.700 0.141 0.000 2.496 197 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 197 S C 1.990 176.671 174.600 0.135 0.000 0.996 197 S CA 0.057 58.361 58.200 0.173 0.000 0.927 197 S CB -0.013 63.367 63.200 0.299 0.000 0.774 197 S HN 0.131 nan 8.310 nan 0.000 0.524 198 L N 2.031 123.330 121.223 0.126 0.000 1.976 198 L HA 0.065 4.405 4.340 -0.000 0.000 0.209 198 L C 2.409 179.341 176.870 0.104 0.000 1.071 198 L CA 1.708 56.609 54.840 0.102 0.000 0.746 198 L CB -0.839 41.275 42.059 0.091 0.000 0.890 198 L HN 0.196 nan 8.230 nan 0.000 0.432 199 V N 0.050 120.045 119.914 0.136 0.000 2.515 199 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 199 V C 2.357 178.512 176.094 0.102 0.000 1.058 199 V CA 1.750 64.140 62.300 0.151 0.000 1.064 199 V CB -0.748 31.258 31.823 0.304 0.000 0.675 199 V HN 0.564 nan 8.190 nan 0.000 0.461 200 D N 0.740 121.206 120.400 0.110 0.000 2.106 200 D HA -0.160 4.480 4.640 -0.000 0.000 0.191 200 D C 2.199 178.534 176.300 0.058 0.000 0.997 200 D CA 1.866 55.915 54.000 0.082 0.000 0.834 200 D CB -0.533 40.324 40.800 0.095 0.000 0.956 200 D HN 0.385 nan 8.370 nan 0.000 0.448 201 G N 0.434 109.270 108.800 0.060 0.000 2.421 201 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 201 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 201 G C 1.981 176.902 174.900 0.035 0.000 1.171 201 G CA 0.756 45.882 45.100 0.043 0.000 0.775 201 G HN 0.381 nan 8.290 nan 0.000 0.543 202 I N 0.171 120.767 120.570 0.043 0.000 2.208 202 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 202 I C 2.798 178.926 176.117 0.017 0.000 1.097 202 I CA 1.294 62.616 61.300 0.037 0.000 1.363 202 I CB -0.140 37.888 38.000 0.048 0.000 1.051 202 I HN 0.129 nan 8.210 nan 0.000 0.413 203 K N 0.301 120.706 120.400 0.008 0.000 2.137 203 K HA -0.002 4.318 4.320 -0.000 0.000 0.202 203 K C 2.266 178.861 176.600 -0.008 0.000 1.052 203 K CA 0.639 56.916 56.287 -0.017 0.000 0.961 203 K CB 0.025 32.498 32.500 -0.044 0.000 0.741 203 K HN 0.235 nan 8.250 nan 0.000 0.452 204 R N 0.386 120.890 120.500 0.008 0.000 2.115 204 R HA -0.034 4.306 4.340 -0.000 0.000 0.230 204 R C 2.256 178.559 176.300 0.006 0.000 1.111 204 R CA 1.076 57.182 56.100 0.011 0.000 0.976 204 R CB -0.154 30.161 30.300 0.025 0.000 0.870 204 R HN 0.132 nan 8.270 nan 0.000 0.445 205 A N 0.386 123.209 122.820 0.006 0.000 1.854 205 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 205 A C 2.102 179.687 177.584 0.001 0.000 1.192 205 A CA 1.978 54.016 52.037 0.002 0.000 0.611 205 A CB -0.384 18.620 19.000 0.006 0.000 0.832 205 A HN 0.446 nan 8.150 nan 0.000 0.442 206 T N -5.888 108.668 114.554 0.003 0.000 2.975 206 T HA 0.168 4.518 4.350 -0.000 0.000 0.261 206 T C 0.185 174.878 174.700 -0.010 0.000 0.984 206 T CA 0.745 62.846 62.100 0.002 0.000 0.911 206 T CB 0.071 68.949 68.868 0.016 0.000 1.127 206 T HN 0.394 nan 8.240 nan 0.000 0.514 207 D N 0.864 121.252 120.400 -0.019 0.000 2.882 207 D HA -0.136 4.504 4.640 -0.000 0.000 0.229 207 D C 0.178 176.453 176.300 -0.043 0.000 1.167 207 D CA 0.423 54.402 54.000 -0.035 0.000 0.759 207 D CB -1.487 39.295 40.800 -0.031 0.000 1.088 207 D HN 0.476 nan 8.370 nan 0.000 0.425 208 V N 0.528 120.421 119.914 -0.036 0.000 2.924 208 V HA 0.142 4.262 4.120 -0.000 0.000 0.305 208 V C 0.665 176.717 176.094 -0.070 0.000 1.073 208 V CA -0.190 62.087 62.300 -0.039 0.000 1.098 208 V CB 1.467 33.281 31.823 -0.014 0.000 1.000 208 V HN 0.187 nan 8.190 nan 0.000 0.484 209 M N 6.416 125.970 119.600 -0.076 0.000 2.162 209 M HA 0.308 4.788 4.480 -0.000 0.000 0.356 209 M C 0.380 176.627 176.300 -0.088 0.000 1.303 209 M CA 0.191 55.434 55.300 -0.095 0.000 1.116 209 M CB 0.761 33.310 32.600 -0.084 0.000 1.632 209 M HN 0.562 nan 8.290 nan 0.000 0.469 210 I N 3.199 123.716 120.570 -0.088 0.000 2.400 210 I HA 0.089 4.259 4.170 -0.000 0.000 0.248 210 I C 1.122 177.240 176.117 0.001 0.000 1.109 210 I CA 0.484 61.771 61.300 -0.021 0.000 1.425 210 I CB -1.704 36.323 38.000 0.045 0.000 1.094 210 I HN 0.790 nan 8.210 nan 0.000 0.425 211 A N 0.827 123.651 122.820 0.007 0.000 2.567 211 A HA 0.326 4.646 4.320 -0.000 0.000 0.240 211 A C 1.544 179.112 177.584 -0.027 0.000 1.053 211 A CA 1.024 53.073 52.037 0.020 0.000 0.755 211 A CB -0.540 18.471 19.000 0.019 0.000 0.978 211 A HN 0.830 nan 8.150 nan 0.000 0.507 212 G N 1.772 110.563 108.800 -0.016 0.000 2.241 212 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 212 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 212 G C 0.425 175.282 174.900 -0.072 0.000 0.998 212 G CA 0.583 45.659 45.100 -0.040 0.000 0.621 212 G HN 0.782 nan 8.290 nan 0.000 0.519 213 K N 1.043 121.381 120.400 -0.103 0.000 2.090 213 K HA 0.592 4.912 4.320 -0.000 0.000 0.250 213 K C 0.007 176.657 176.600 0.082 0.000 1.004 213 K CA -0.073 56.121 56.287 -0.155 0.000 0.919 213 K CB 0.728 33.116 32.500 -0.187 0.000 1.045 213 K HN 0.134 nan 8.250 nan 0.000 0.471 214 T N 1.089 115.831 114.554 0.314 0.000 2.749 214 T HA 0.497 4.847 4.350 -0.000 0.000 0.287 214 T C -0.434 174.274 174.700 0.014 0.000 0.970 214 T CA -0.579 61.596 62.100 0.124 0.000 0.980 214 T CB 1.048 69.951 68.868 0.059 0.000 0.924 214 T HN 0.543 nan 8.240 nan 0.000 0.456 215 A N 1.862 124.654 122.820 -0.047 0.000 2.342 215 A HA 0.632 4.952 4.320 -0.000 0.000 0.323 215 A C -0.114 177.364 177.584 -0.178 0.000 1.125 215 A CA -0.729 51.234 52.037 -0.124 0.000 0.785 215 A CB 0.913 19.885 19.000 -0.046 0.000 1.221 215 A HN 0.926 nan 8.150 nan 0.000 0.463 216 C N 3.481 122.602 119.300 -0.297 0.000 2.251 216 C HA 0.646 5.106 4.460 -0.000 0.000 0.323 216 C C -0.400 174.532 174.990 -0.096 0.000 1.241 216 C CA -0.232 58.658 59.018 -0.214 0.000 1.601 216 C CB -0.915 26.650 27.740 -0.292 0.000 2.251 216 C HN 0.626 nan 8.230 nan 0.000 0.488 217 V N 6.988 126.858 119.914 -0.073 0.000 2.347 217 V HA 0.295 4.415 4.120 -0.000 0.000 0.280 217 V C 0.211 176.297 176.094 -0.014 0.000 1.021 217 V CA -0.375 61.903 62.300 -0.036 0.000 0.847 217 V CB 0.779 32.565 31.823 -0.061 0.000 0.990 217 V HN 1.003 nan 8.190 nan 0.000 0.444 218 C N 4.614 123.923 119.300 0.014 0.000 2.325 218 C HA 0.824 5.284 4.460 -0.000 0.000 0.347 218 C C 0.946 175.954 174.990 0.031 0.000 1.263 218 C CA -0.111 58.919 59.018 0.020 0.000 1.806 218 C CB -0.480 27.274 27.740 0.023 0.000 2.405 218 C HN 1.340 nan 8.230 nan 0.000 0.537 219 G N 2.266 111.093 108.800 0.044 0.000 2.785 219 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.686 219 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.686 219 G C -1.153 173.817 174.900 0.116 0.000 1.155 219 G CA -0.555 44.582 45.100 0.062 0.000 0.760 219 G HN 0.921 nan 8.290 nan 0.000 0.624 220 Y N 2.192 122.468 120.300 -0.041 0.000 2.614 220 Y HA 0.515 5.065 4.550 -0.000 0.000 0.296 220 Y C 1.191 177.071 175.900 -0.035 0.000 0.942 220 Y CA 0.505 58.573 58.100 -0.053 0.000 1.111 220 Y CB 0.035 38.462 38.460 -0.056 0.000 1.182 220 Y HN 1.012 nan 8.280 nan 0.000 0.624 221 G N 0.099 108.823 108.800 -0.127 0.000 2.546 221 G HA2 0.015 3.975 3.960 -0.000 0.000 0.239 221 G HA3 0.015 3.975 3.960 -0.000 0.000 0.239 221 G C 0.564 175.313 174.900 -0.251 0.000 1.476 221 G CA 0.204 45.216 45.100 -0.147 0.000 1.064 221 G HN 0.250 nan 8.290 nan 0.000 0.561 222 D N -0.922 119.371 120.400 -0.178 0.000 2.117 222 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 222 D C 2.757 178.938 176.300 -0.198 0.000 0.982 222 D CA 0.843 54.717 54.000 -0.209 0.000 0.828 222 D CB -0.367 40.337 40.800 -0.160 0.000 0.967 222 D HN 0.058 nan 8.370 nan 0.000 0.464 223 V N 1.281 121.120 119.914 -0.125 0.000 2.261 223 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 223 V C 2.640 178.669 176.094 -0.108 0.000 1.047 223 V CA 2.068 64.321 62.300 -0.079 0.000 1.015 223 V CB -1.122 30.691 31.823 -0.016 0.000 0.642 223 V HN 0.227 nan 8.190 nan 0.000 0.446 224 G N -0.382 108.336 108.800 -0.137 0.000 2.440 224 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 224 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 224 G C 1.666 176.409 174.900 -0.262 0.000 1.154 224 G CA 1.026 46.042 45.100 -0.141 0.000 0.767 224 G HN 0.471 nan 8.290 nan 0.000 0.552 225 K N 0.006 120.089 120.400 -0.528 0.000 2.032 225 K HA -0.067 4.253 4.320 -0.000 0.000 0.209 225 K C 2.754 179.232 176.600 -0.204 0.000 1.048 225 K CA 1.182 57.130 56.287 -0.564 0.000 0.927 225 K CB -0.439 31.723 32.500 -0.564 0.000 0.712 225 K HN 0.281 nan 8.250 nan 0.000 0.441 226 G N 0.633 109.329 108.800 -0.175 0.000 2.404 226 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 226 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 226 G C 1.638 176.519 174.900 -0.033 0.000 1.174 226 G CA 0.975 46.023 45.100 -0.088 0.000 0.780 226 G HN 0.335 nan 8.290 nan 0.000 0.537 227 C N 1.061 120.340 119.300 -0.035 0.000 2.413 227 C HA 0.140 4.600 4.460 -0.000 0.000 0.276 227 C C 3.544 178.533 174.990 -0.001 0.000 1.248 227 C CA 0.851 59.868 59.018 -0.001 0.000 1.742 227 C CB -1.002 26.738 27.740 0.000 0.000 2.017 227 C HN 0.562 nan 8.230 nan 0.000 0.481 228 A N 0.641 123.441 122.820 -0.034 0.000 1.877 228 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 228 A C 2.386 180.026 177.584 0.093 0.000 1.186 228 A CA 2.136 54.134 52.037 -0.066 0.000 0.620 228 A CB -0.963 17.860 19.000 -0.295 0.000 0.822 228 A HN 0.580 nan 8.150 nan 0.000 0.443 229 A N -0.198 122.695 122.820 0.122 0.000 1.933 229 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 229 A C 2.496 180.099 177.584 0.031 0.000 1.175 229 A CA 2.116 54.230 52.037 0.129 0.000 0.628 229 A CB -0.984 18.070 19.000 0.091 0.000 0.814 229 A HN 1.033 nan 8.150 nan 0.000 0.444 230 A N -0.165 122.658 122.820 0.005 0.000 1.858 230 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 230 A C 2.190 179.758 177.584 -0.027 0.000 1.190 230 A CA 1.522 53.528 52.037 -0.053 0.000 0.617 230 A CB -0.655 18.357 19.000 0.020 0.000 0.827 230 A HN 0.465 nan 8.150 nan 0.000 0.443 231 L N -0.851 120.415 121.223 0.071 0.000 2.017 231 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 231 L C 2.827 179.768 176.870 0.118 0.000 1.073 231 L CA 1.848 56.765 54.840 0.129 0.000 0.745 231 L CB -0.520 41.594 42.059 0.092 0.000 0.894 231 L HN 0.514 nan 8.230 nan 0.000 0.432 232 R N 0.632 121.199 120.500 0.111 0.000 2.096 232 R HA -0.146 4.193 4.340 -0.000 0.000 0.235 232 R C 2.156 178.477 176.300 0.035 0.000 1.127 232 R CA 1.538 57.706 56.100 0.114 0.000 0.968 232 R CB -0.565 29.849 30.300 0.190 0.000 0.861 232 R HN 0.375 nan 8.270 nan 0.000 0.440 233 G N -0.164 108.600 108.800 -0.061 0.000 2.448 233 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 233 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 233 G C 0.779 175.559 174.900 -0.199 0.000 1.127 233 G CA 0.345 45.328 45.100 -0.194 0.000 0.766 233 G HN 0.320 nan 8.290 nan 0.000 0.552 234 F N 0.237 120.204 119.950 0.029 0.000 2.727 234 F HA 0.386 4.913 4.527 -0.000 0.000 0.302 234 F C 1.846 177.652 175.800 0.010 0.000 1.097 234 F CA -0.357 57.652 58.000 0.016 0.000 1.330 234 F CB 0.518 39.526 39.000 0.014 0.000 1.084 234 F HN 0.240 nan 8.300 nan 0.000 0.578 235 G N 0.109 109.005 108.800 0.160 0.000 2.144 235 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.218 235 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.218 235 G C 0.368 175.316 174.900 0.081 0.000 0.988 235 G CA -0.223 44.935 45.100 0.097 0.000 0.659 235 G HN 0.584 nan 8.290 nan 0.000 0.522 236 A N -0.041 122.840 122.820 0.101 0.000 2.407 236 A HA 0.690 5.010 4.320 -0.000 0.000 0.248 236 A C 0.766 178.395 177.584 0.076 0.000 1.082 236 A CA 0.455 52.538 52.037 0.076 0.000 0.785 236 A CB 0.303 19.353 19.000 0.085 0.000 1.020 236 A HN 0.814 nan 8.150 nan 0.000 0.489 237 R N 2.210 122.748 120.500 0.063 0.000 2.210 237 R HA 0.443 4.783 4.340 -0.000 0.000 0.338 237 R C -1.385 174.957 176.300 0.070 0.000 1.062 237 R CA -0.227 55.915 56.100 0.069 0.000 0.902 237 R CB 0.261 30.592 30.300 0.051 0.000 1.050 237 R HN 0.456 nan 8.270 nan 0.000 0.461 238 V N 6.529 126.516 119.914 0.121 0.000 2.407 238 V HA 0.257 4.377 4.120 -0.000 0.000 0.278 238 V C 0.134 176.271 176.094 0.071 0.000 1.037 238 V CA -0.615 61.732 62.300 0.078 0.000 0.900 238 V CB 1.375 33.245 31.823 0.079 0.000 0.983 238 V HN 0.620 nan 8.190 nan 0.000 0.459 239 V N 3.983 123.883 119.914 -0.023 0.000 2.630 239 V HA 0.867 4.987 4.120 -0.000 0.000 0.305 239 V C -0.495 175.540 176.094 -0.099 0.000 1.046 239 V CA -0.574 61.704 62.300 -0.038 0.000 0.934 239 V CB 1.905 33.704 31.823 -0.039 0.000 1.003 239 V HN 0.470 nan 8.190 nan 0.000 0.451 240 V N 3.312 123.162 119.914 -0.106 0.000 2.735 240 V HA 0.737 4.857 4.120 -0.000 0.000 0.310 240 V C 0.297 176.347 176.094 -0.073 0.000 1.061 240 V CA 0.240 62.464 62.300 -0.127 0.000 0.913 240 V CB 2.360 34.029 31.823 -0.256 0.000 1.005 240 V HN 1.286 nan 8.190 nan 0.000 0.428 241 T N 1.010 115.541 114.554 -0.039 0.000 2.918 241 T HA 0.847 5.197 4.350 -0.000 0.000 0.286 241 T C -0.847 173.855 174.700 0.005 0.000 1.026 241 T CA -0.596 61.492 62.100 -0.019 0.000 1.031 241 T CB 2.337 71.195 68.868 -0.016 0.000 1.046 241 T HN 0.586 nan 8.240 nan 0.000 0.479 242 E N 0.638 120.843 120.200 0.007 0.000 2.375 242 E HA 0.318 4.668 4.350 -0.000 0.000 0.280 242 E C 0.496 177.108 176.600 0.019 0.000 0.972 242 E CA -0.578 55.837 56.400 0.026 0.000 0.782 242 E CB 2.278 31.999 29.700 0.036 0.000 1.229 242 E HN 0.599 nan 8.360 nan 0.000 0.439 243 V N -1.972 117.957 119.914 0.025 0.000 3.565 243 V HA 0.268 4.388 4.120 -0.000 0.000 0.260 243 V C 0.568 176.674 176.094 0.020 0.000 1.231 243 V CA 0.336 62.648 62.300 0.020 0.000 1.100 243 V CB 0.388 32.224 31.823 0.021 0.000 0.807 243 V HN 0.390 nan 8.190 nan 0.000 0.454 244 D N 2.132 122.549 120.400 0.027 0.000 2.274 244 D HA 0.316 4.956 4.640 -0.000 0.000 0.239 244 D C -1.474 174.841 176.300 0.025 0.000 1.104 244 D CA -2.190 51.826 54.000 0.026 0.000 0.840 244 D CB 2.302 43.122 40.800 0.033 0.000 1.100 244 D HN 0.120 nan 8.370 nan 0.000 0.477 245 P HA -0.129 nan 4.420 nan 0.000 0.218 245 P C 1.744 179.054 177.300 0.017 0.000 1.148 245 P CA 0.876 63.984 63.100 0.012 0.000 0.822 245 P CB 0.615 32.319 31.700 0.007 0.000 0.784 246 I N -0.089 120.495 120.570 0.023 0.000 2.162 246 I HA -0.234 3.936 4.170 -0.000 0.000 0.238 246 I C 2.131 178.281 176.117 0.056 0.000 1.076 246 I CA 1.558 62.876 61.300 0.030 0.000 1.353 246 I CB -1.006 37.008 38.000 0.023 0.000 1.063 246 I HN -0.099 nan 8.210 nan 0.000 0.408 247 N N 1.294 120.040 118.700 0.076 0.000 2.104 247 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 247 N C 1.893 177.483 175.510 0.134 0.000 1.024 247 N CA 1.662 54.804 53.050 0.152 0.000 0.853 247 N CB -0.359 38.222 38.487 0.156 0.000 1.008 247 N HN 0.365 nan 8.380 nan 0.000 0.424 248 A N 0.540 123.391 122.820 0.052 0.000 1.908 248 A HA -0.102 4.217 4.320 -0.000 0.000 0.218 248 A C 2.106 179.667 177.584 -0.039 0.000 1.181 248 A CA 1.100 53.129 52.037 -0.014 0.000 0.627 248 A CB -0.785 18.210 19.000 -0.010 0.000 0.818 248 A HN 0.258 nan 8.150 nan 0.000 0.445 249 L N -0.176 121.044 121.223 -0.005 0.000 2.093 249 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 249 L C 2.477 179.346 176.870 -0.002 0.000 1.085 249 L CA 2.060 56.895 54.840 -0.008 0.000 0.755 249 L CB -0.707 41.353 42.059 0.002 0.000 0.904 249 L HN 0.501 nan 8.230 nan 0.000 0.435 250 Q N -0.894 118.929 119.800 0.040 0.000 2.096 250 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 250 Q C 2.238 178.256 176.000 0.029 0.000 0.982 250 Q CA 1.843 57.705 55.803 0.099 0.000 0.850 250 Q CB -0.358 28.522 28.738 0.237 0.000 0.901 250 Q HN 0.687 nan 8.270 nan 0.000 0.422 251 A N 0.833 123.514 122.820 -0.233 0.000 1.898 251 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 251 A C 2.261 179.769 177.584 -0.127 0.000 1.181 251 A CA 1.532 53.256 52.037 -0.522 0.000 0.620 251 A CB -0.705 17.727 19.000 -0.947 0.000 0.819 251 A HN 0.408 nan 8.150 nan 0.000 0.442 252 A N -0.874 121.886 122.820 -0.099 0.000 1.898 252 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 252 A C 2.063 179.609 177.584 -0.063 0.000 1.181 252 A CA 1.791 53.792 52.037 -0.060 0.000 0.620 252 A CB -0.436 18.537 19.000 -0.046 0.000 0.819 252 A HN 0.409 nan 8.150 nan 0.000 0.442 253 M N -0.113 119.459 119.600 -0.046 0.000 2.557 253 M HA 0.005 4.485 4.480 -0.000 0.000 0.259 253 M C 0.851 177.115 176.300 -0.059 0.000 1.086 253 M CA 0.825 56.101 55.300 -0.040 0.000 1.096 253 M CB -0.801 31.791 32.600 -0.014 0.000 1.424 253 M HN 0.335 nan 8.290 nan 0.000 0.488 254 E N -0.290 119.860 120.200 -0.082 0.000 2.474 254 E HA 0.228 4.578 4.350 -0.000 0.000 0.195 254 E C 1.223 177.586 176.600 -0.394 0.000 1.039 254 E CA 0.373 56.675 56.400 -0.164 0.000 0.881 254 E CB 0.289 29.962 29.700 -0.044 0.000 0.970 254 E HN 0.594 nan 8.360 nan 0.000 0.486 255 G N 0.995 109.612 108.800 -0.304 0.000 2.144 255 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 255 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 255 G C -0.259 174.451 174.900 -0.316 0.000 0.988 255 G CA -0.192 44.728 45.100 -0.300 0.000 0.659 255 G HN 0.152 nan 8.290 nan 0.000 0.522 256 Y N 0.438 120.681 120.300 -0.096 0.000 2.352 256 Y HA 0.616 5.166 4.550 -0.000 0.000 0.326 256 Y C 0.819 176.656 175.900 -0.106 0.000 1.166 256 Y CA -0.826 57.210 58.100 -0.106 0.000 1.182 256 Y CB 0.975 39.333 38.460 -0.171 0.000 1.216 256 Y HN 0.260 nan 8.280 nan 0.000 0.474 257 Q N 1.416 121.271 119.800 0.092 0.000 2.332 257 Q HA 0.446 4.786 4.340 -0.000 0.000 0.263 257 Q C -1.431 174.570 176.000 0.000 0.000 0.979 257 Q CA -0.306 55.511 55.803 0.024 0.000 0.885 257 Q CB 0.664 29.409 28.738 0.012 0.000 1.218 257 Q HN 0.570 nan 8.270 nan 0.000 0.405 258 V N 6.443 126.344 119.914 -0.022 0.000 2.357 258 V HA 0.458 4.578 4.120 -0.000 0.000 0.284 258 V C -0.617 175.461 176.094 -0.027 0.000 1.018 258 V CA -0.606 61.669 62.300 -0.041 0.000 0.841 258 V CB 0.637 32.426 31.823 -0.057 0.000 0.991 258 V HN 0.703 nan 8.190 nan 0.000 0.437 259 L N 3.902 125.109 121.223 -0.027 0.000 2.510 259 L HA 0.767 5.107 4.340 -0.000 0.000 0.252 259 L C -0.867 175.992 176.870 -0.019 0.000 1.091 259 L CA -1.030 53.799 54.840 -0.019 0.000 0.888 259 L CB 1.347 43.396 42.059 -0.017 0.000 1.507 259 L HN 0.318 nan 8.230 nan 0.000 0.407 260 L N 0.428 121.643 121.223 -0.013 0.000 2.357 260 L HA 0.450 4.790 4.340 -0.000 0.000 0.273 260 L C 1.407 178.261 176.870 -0.026 0.000 1.080 260 L CA -1.011 53.821 54.840 -0.012 0.000 0.803 260 L CB 1.563 43.623 42.059 0.001 0.000 1.174 260 L HN 0.593 nan 8.230 nan 0.000 0.443 261 V N 1.303 121.183 119.914 -0.057 0.000 2.370 261 V HA -0.286 3.834 4.120 -0.000 0.000 0.252 261 V C 2.095 178.127 176.094 -0.104 0.000 1.068 261 V CA 1.931 64.152 62.300 -0.132 0.000 1.061 261 V CB -0.577 31.029 31.823 -0.362 0.000 0.656 261 V HN 0.805 nan 8.190 nan 0.000 0.455 262 E N -0.031 120.153 120.200 -0.028 0.000 2.204 262 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 262 E C 1.838 178.453 176.600 0.025 0.000 0.990 262 E CA 1.204 57.629 56.400 0.041 0.000 0.821 262 E CB -0.356 29.385 29.700 0.067 0.000 0.750 262 E HN 0.610 nan 8.360 nan 0.000 0.477 263 D N -0.716 119.690 120.400 0.010 0.000 2.269 263 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 263 D C 1.228 177.531 176.300 0.006 0.000 0.963 263 D CA 0.620 54.624 54.000 0.006 0.000 0.864 263 D CB 0.416 41.215 40.800 -0.002 0.000 0.936 263 D HN 0.070 nan 8.370 nan 0.000 0.505 264 V N -0.041 119.879 119.914 0.010 0.000 3.382 264 V HA 0.083 4.203 4.120 -0.000 0.000 0.296 264 V C 1.566 177.698 176.094 0.064 0.000 1.529 264 V CA 0.060 62.362 62.300 0.005 0.000 1.048 264 V CB 0.813 32.614 31.823 -0.035 0.000 0.878 264 V HN -0.081 nan 8.190 nan 0.000 0.442 265 V N 0.702 120.684 119.914 0.114 0.000 2.469 265 V HA -0.210 3.910 4.120 -0.000 0.000 0.251 265 V C 2.142 178.370 176.094 0.222 0.000 1.064 265 V CA 2.923 65.360 62.300 0.229 0.000 1.066 265 V CB -0.027 31.830 31.823 0.056 0.000 0.667 265 V HN 0.761 nan 8.190 nan 0.000 0.461 266 E N -0.351 119.912 120.200 0.104 0.000 2.285 266 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 266 E C 1.937 178.554 176.600 0.029 0.000 0.997 266 E CA 1.185 57.627 56.400 0.070 0.000 0.845 266 E CB 0.104 29.829 29.700 0.042 0.000 0.782 266 E HN 0.923 nan 8.360 nan 0.000 0.491 267 E N 0.494 120.686 120.200 -0.013 0.000 2.434 267 E HA 0.210 4.560 4.350 -0.000 0.000 0.207 267 E C 0.553 176.986 176.600 -0.278 0.000 0.929 267 E CA -0.078 56.252 56.400 -0.117 0.000 1.001 267 E CB 0.274 29.926 29.700 -0.080 0.000 1.016 267 E HN 0.008 nan 8.360 nan 0.000 0.502 268 A N 1.353 124.032 122.820 -0.235 0.000 2.477 268 A HA 0.132 4.452 4.320 -0.000 0.000 0.246 268 A C -0.211 177.125 177.584 -0.414 0.000 1.078 268 A CA -0.139 51.642 52.037 -0.427 0.000 0.770 268 A CB -0.057 18.469 19.000 -0.789 0.000 1.011 268 A HN 0.369 nan 8.150 nan 0.000 0.494 269 H N 1.239 120.207 119.070 -0.170 0.000 2.525 269 H HA 0.322 4.878 4.556 -0.000 0.000 0.275 269 H C -0.249 175.036 175.328 -0.071 0.000 0.984 269 H CA 1.026 57.038 56.048 -0.061 0.000 1.264 269 H CB 0.117 29.860 29.762 -0.031 0.000 1.432 269 H HN 0.545 nan 8.280 nan 0.000 0.549 270 I N 0.176 120.669 120.570 -0.128 0.000 2.607 270 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 270 I C -1.423 174.478 176.117 -0.359 0.000 1.129 270 I CA -0.692 60.557 61.300 -0.084 0.000 1.042 270 I CB 2.423 40.420 38.000 -0.006 0.000 1.242 270 I HN -0.103 nan 8.210 nan 0.000 0.421 271 F N 5.392 125.357 119.950 0.025 0.000 2.449 271 F HA 0.597 5.124 4.527 -0.000 0.000 0.342 271 F C -0.252 175.551 175.800 0.004 0.000 1.127 271 F CA -0.896 57.098 58.000 -0.010 0.000 0.975 271 F CB 1.885 40.860 39.000 -0.042 0.000 1.146 271 F HN -0.034 nan 8.300 nan 0.000 0.444 272 V N 2.649 122.640 119.914 0.128 0.000 2.444 272 V HA 0.395 4.515 4.120 -0.000 0.000 0.294 272 V C -0.185 175.954 176.094 0.076 0.000 1.022 272 V CA -0.644 61.709 62.300 0.089 0.000 0.850 272 V CB 1.855 33.708 31.823 0.051 0.000 0.992 272 V HN 0.734 nan 8.190 nan 0.000 0.426 273 T N 3.195 117.794 114.554 0.075 0.000 2.767 273 T HA 0.408 4.758 4.350 -0.000 0.000 0.288 273 T C 0.763 175.494 174.700 0.051 0.000 0.963 273 T CA 0.197 62.332 62.100 0.059 0.000 1.019 273 T CB 1.040 69.944 68.868 0.059 0.000 0.923 273 T HN 0.977 nan 8.240 nan 0.000 0.468 274 T N -1.256 113.323 114.554 0.041 0.000 3.332 274 T HA 0.079 4.429 4.350 -0.000 0.000 0.304 274 T C 1.657 176.377 174.700 0.034 0.000 0.971 274 T CA 0.122 62.242 62.100 0.033 0.000 0.954 274 T CB -0.148 68.728 68.868 0.013 0.000 1.175 274 T HN 0.574 nan 8.240 nan 0.000 0.519 275 T N -1.795 112.786 114.554 0.045 0.000 3.009 275 T HA 0.367 4.717 4.350 -0.000 0.000 0.258 275 T C 2.093 176.827 174.700 0.057 0.000 1.063 275 T CA 1.033 63.160 62.100 0.046 0.000 1.139 275 T CB -0.726 68.171 68.868 0.048 0.000 0.890 275 T HN 1.294 nan 8.240 nan 0.000 0.471 276 G N 1.472 110.316 108.800 0.073 0.000 2.160 276 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.251 276 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.251 276 G C -0.161 174.809 174.900 0.117 0.000 1.008 276 G CA 0.270 45.428 45.100 0.097 0.000 0.724 276 G HN 0.860 nan 8.290 nan 0.000 0.514 277 N N -0.420 118.340 118.700 0.100 0.000 2.240 277 N HA 0.452 5.192 4.740 -0.000 0.000 0.302 277 N C -1.046 174.517 175.510 0.089 0.000 1.106 277 N CA -0.948 52.155 53.050 0.089 0.000 0.778 277 N CB 1.339 39.864 38.487 0.063 0.000 1.431 277 N HN 0.011 nan 8.380 nan 0.000 0.479 278 D N 0.772 121.220 120.400 0.080 0.000 2.354 278 D HA 0.154 4.794 4.640 -0.000 0.000 0.247 278 D C -0.477 175.848 176.300 0.043 0.000 1.138 278 D CA 0.561 54.602 54.000 0.067 0.000 0.958 278 D CB 0.566 41.399 40.800 0.055 0.000 1.144 278 D HN 0.538 nan 8.370 nan 0.000 0.458 279 D N 0.533 120.955 120.400 0.035 0.000 2.716 279 D HA -0.145 4.495 4.640 -0.000 0.000 0.239 279 D C 1.067 177.373 176.300 0.010 0.000 1.125 279 D CA 0.155 54.162 54.000 0.012 0.000 0.681 279 D CB -0.545 40.253 40.800 -0.002 0.000 1.070 279 D HN 0.271 nan 8.370 nan 0.000 0.432 280 I N -0.523 120.057 120.570 0.016 0.000 2.429 280 I HA -0.002 4.168 4.170 -0.000 0.000 0.247 280 I C 1.385 177.504 176.117 0.004 0.000 1.099 280 I CA 0.853 62.161 61.300 0.015 0.000 1.422 280 I CB -0.026 37.981 38.000 0.013 0.000 1.112 280 I HN 0.135 nan 8.210 nan 0.000 0.430 281 I N 2.398 122.936 120.570 -0.053 0.000 2.382 281 I HA 0.238 4.408 4.170 -0.000 0.000 0.286 281 I C 0.350 176.296 176.117 -0.285 0.000 1.002 281 I CA 0.045 61.249 61.300 -0.161 0.000 1.135 281 I CB 1.102 38.892 38.000 -0.349 0.000 1.288 281 I HN 0.177 nan 8.210 nan 0.000 0.448 282 T N 0.798 115.167 114.554 -0.308 0.000 2.831 282 T HA 0.290 4.640 4.350 -0.000 0.000 0.287 282 T C 1.210 175.574 174.700 -0.559 0.000 1.070 282 T CA -0.056 61.809 62.100 -0.392 0.000 1.010 282 T CB 1.495 70.145 68.868 -0.363 0.000 1.264 282 T HN 0.488 nan 8.240 nan 0.000 0.532 283 S N -0.528 114.761 115.700 -0.687 0.000 2.423 283 S HA -0.216 4.254 4.470 -0.000 0.000 0.238 283 S C 1.566 175.703 174.600 -0.771 0.000 1.028 283 S CA 1.567 58.962 58.200 -1.343 0.000 1.000 283 S CB -0.843 61.290 63.200 -1.779 0.000 0.797 283 S HN 0.794 nan 8.310 nan 0.000 0.487 284 E N 0.555 120.368 120.200 -0.644 0.000 2.274 284 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 284 E C 1.498 177.823 176.600 -0.459 0.000 0.996 284 E CA 0.917 56.995 56.400 -0.536 0.000 0.840 284 E CB -0.014 29.316 29.700 -0.617 0.000 0.772 284 E HN 0.868 nan 8.360 nan 0.000 0.491 285 H N -1.867 117.006 119.070 -0.328 0.000 2.422 285 H HA 0.067 4.623 4.556 -0.000 0.000 0.303 285 H C 1.640 176.793 175.328 -0.292 0.000 1.033 285 H CA 0.436 56.274 56.048 -0.350 0.000 1.335 285 H CB -0.008 29.444 29.762 -0.518 0.000 1.458 285 H HN 0.039 nan 8.280 nan 0.000 0.556 286 F N 1.411 121.285 119.950 -0.128 0.000 2.063 286 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 286 F C -0.599 175.216 175.800 0.024 0.000 1.105 286 F CA 1.398 59.369 58.000 -0.048 0.000 1.215 286 F CB -1.657 37.394 39.000 0.085 0.000 0.972 286 F HN 0.227 nan 8.300 nan 0.000 0.483 287 P HA -0.044 nan 4.420 nan 0.000 0.237 287 P C 0.803 178.166 177.300 0.105 0.000 1.178 287 P CA 1.166 64.374 63.100 0.181 0.000 0.766 287 P CB -0.016 31.789 31.700 0.175 0.000 0.876 288 R N -1.754 118.791 120.500 0.075 0.000 2.312 288 R HA 0.288 4.628 4.340 -0.000 0.000 0.205 288 R C 0.890 177.232 176.300 0.071 0.000 0.904 288 R CA -0.071 56.066 56.100 0.060 0.000 1.052 288 R CB -0.140 30.188 30.300 0.047 0.000 1.014 288 R HN 0.263 nan 8.270 nan 0.000 0.503 289 M N 1.984 121.631 119.600 0.078 0.000 2.243 289 M HA 0.095 4.575 4.480 -0.000 0.000 0.341 289 M C 0.627 177.003 176.300 0.127 0.000 1.130 289 M CA -0.036 55.331 55.300 0.110 0.000 1.162 289 M CB 0.720 33.371 32.600 0.086 0.000 1.497 289 M HN 0.053 nan 8.290 nan 0.000 0.456 290 R N 1.073 121.654 120.500 0.135 0.000 2.801 290 R HA 0.107 4.447 4.340 -0.000 0.000 0.273 290 R C -0.517 175.865 176.300 0.137 0.000 1.080 290 R CA -0.611 55.550 56.100 0.101 0.000 1.197 290 R CB 0.236 30.561 30.300 0.042 0.000 1.109 290 R HN 0.482 nan 8.270 nan 0.000 0.535 291 D N 0.446 120.926 120.400 0.133 0.000 2.487 291 D HA -0.003 4.637 4.640 -0.000 0.000 0.243 291 D C -0.435 175.977 176.300 0.187 0.000 1.154 291 D CA 0.980 55.087 54.000 0.179 0.000 0.876 291 D CB 0.226 41.133 40.800 0.177 0.000 1.161 291 D HN 0.636 nan 8.370 nan 0.000 0.478 292 D N 1.463 121.995 120.400 0.220 0.000 2.945 292 D HA -0.197 4.443 4.640 -0.000 0.000 0.225 292 D C -0.521 175.893 176.300 0.190 0.000 1.158 292 D CA 0.977 55.087 54.000 0.183 0.000 0.805 292 D CB -1.403 39.465 40.800 0.114 0.000 1.098 292 D HN 0.534 nan 8.370 nan 0.000 0.426 293 A N 0.541 123.494 122.820 0.221 0.000 2.522 293 A HA 0.333 4.653 4.320 -0.000 0.000 0.256 293 A C 0.859 178.607 177.584 0.273 0.000 1.086 293 A CA 0.154 52.352 52.037 0.268 0.000 0.763 293 A CB 0.164 19.379 19.000 0.359 0.000 1.024 293 A HN 0.338 nan 8.150 nan 0.000 0.502 294 I N 3.317 124.036 120.570 0.249 0.000 2.371 294 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 294 I C -0.402 175.878 176.117 0.272 0.000 1.028 294 I CA -0.260 61.169 61.300 0.215 0.000 1.345 294 I CB 1.176 39.265 38.000 0.148 0.000 1.407 294 I HN 0.266 nan 8.210 nan 0.000 0.501 295 V N 6.559 126.618 119.914 0.242 0.000 2.409 295 V HA 0.464 4.584 4.120 -0.000 0.000 0.291 295 V C -0.070 176.128 176.094 0.172 0.000 1.020 295 V CA -0.409 62.029 62.300 0.229 0.000 0.848 295 V CB 1.464 33.395 31.823 0.181 0.000 0.990 295 V HN 1.028 nan 8.190 nan 0.000 0.430 296 C N 2.915 122.307 119.300 0.153 0.000 3.291 296 C HA 0.907 5.367 4.460 -0.000 0.000 0.316 296 C C -0.820 174.230 174.990 0.099 0.000 1.391 296 C CA -1.004 58.083 59.018 0.114 0.000 1.394 296 C CB 1.453 29.249 27.740 0.094 0.000 1.744 296 C HN 0.856 nan 8.230 nan 0.000 0.461 297 N N -0.413 118.337 118.700 0.084 0.000 2.225 297 N HA 0.647 5.387 4.740 -0.000 0.000 0.298 297 N C -0.694 174.851 175.510 0.059 0.000 1.076 297 N CA -0.711 52.384 53.050 0.074 0.000 0.792 297 N CB 1.848 40.383 38.487 0.081 0.000 1.498 297 N HN 0.910 nan 8.380 nan 0.000 0.474 298 I N 1.134 121.736 120.570 0.054 0.000 4.227 298 I HA 0.477 4.647 4.170 -0.000 0.000 0.334 298 I C 0.813 176.956 176.117 0.044 0.000 1.341 298 I CA -0.317 61.009 61.300 0.044 0.000 1.123 298 I CB 0.054 38.084 38.000 0.050 0.000 1.097 298 I HN 0.659 nan 8.210 nan 0.000 0.399 299 G N -0.846 107.985 108.800 0.051 0.000 2.634 299 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.255 299 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.255 299 G C 0.393 175.318 174.900 0.042 0.000 1.205 299 G CA 0.023 45.157 45.100 0.057 0.000 0.884 299 G HN 0.359 nan 8.290 nan 0.000 0.549 300 H N -0.171 118.835 119.070 -0.106 0.000 2.353 300 H HA 0.046 4.602 4.556 -0.000 0.000 0.300 300 H C 0.137 175.274 175.328 -0.319 0.000 1.090 300 H CA 1.010 56.898 56.048 -0.267 0.000 1.327 300 H CB -0.070 29.390 29.762 -0.503 0.000 1.383 300 H HN 0.229 nan 8.280 nan 0.000 0.508 301 F N 0.468 120.422 119.950 0.007 0.000 2.450 301 F HA 0.174 4.701 4.527 -0.000 0.000 0.332 301 F C 1.091 176.887 175.800 -0.008 0.000 1.093 301 F CA -1.030 56.940 58.000 -0.050 0.000 1.003 301 F CB 1.388 40.396 39.000 0.013 0.000 1.151 301 F HN 0.206 nan 8.300 nan 0.000 0.474 302 D N -1.833 118.684 120.400 0.195 0.000 2.351 302 D HA -0.160 4.480 4.640 -0.000 0.000 0.216 302 D C 1.416 177.794 176.300 0.131 0.000 0.968 302 D CA 1.216 55.299 54.000 0.138 0.000 0.899 302 D CB -0.736 40.138 40.800 0.123 0.000 0.907 302 D HN 0.548 nan 8.370 nan 0.000 0.514 303 T N -2.192 112.443 114.554 0.135 0.000 3.163 303 T HA -0.041 4.309 4.350 -0.000 0.000 0.260 303 T C 1.347 176.104 174.700 0.096 0.000 1.156 303 T CA 0.256 62.415 62.100 0.098 0.000 1.072 303 T CB -0.207 68.695 68.868 0.056 0.000 0.937 303 T HN 0.275 nan 8.240 nan 0.000 0.528 304 E N 0.915 121.180 120.200 0.107 0.000 2.153 304 E HA 0.022 4.372 4.350 -0.000 0.000 0.194 304 E C 0.408 177.043 176.600 0.059 0.000 0.988 304 E CA 0.663 57.112 56.400 0.081 0.000 0.811 304 E CB -0.111 29.639 29.700 0.082 0.000 0.746 304 E HN 0.621 nan 8.360 nan 0.000 0.466 305 I N 1.425 122.045 120.570 0.084 0.000 2.412 305 I HA 0.067 4.237 4.170 -0.000 0.000 0.296 305 I C 0.261 176.479 176.117 0.169 0.000 0.987 305 I CA -0.447 60.913 61.300 0.100 0.000 1.180 305 I CB 1.618 39.699 38.000 0.135 0.000 1.340 305 I HN -0.202 nan 8.210 nan 0.000 0.455 306 Q N 4.536 124.483 119.800 0.244 0.000 2.837 306 Q HA 0.116 4.456 4.340 -0.000 0.000 0.235 306 Q C 0.824 177.048 176.000 0.372 0.000 1.348 306 Q CA -0.204 55.784 55.803 0.307 0.000 0.990 306 Q CB 0.668 29.590 28.738 0.306 0.000 1.570 306 Q HN 0.637 nan 8.270 nan 0.000 0.575 307 V N 0.648 120.690 119.914 0.214 0.000 2.488 307 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 307 V C 2.161 178.259 176.094 0.007 0.000 1.046 307 V CA 1.897 64.252 62.300 0.092 0.000 1.053 307 V CB -0.524 31.358 31.823 0.100 0.000 0.679 307 V HN 0.731 nan 8.190 nan 0.000 0.458 308 A N -0.554 122.303 122.820 0.062 0.000 1.908 308 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 308 A C 1.963 179.546 177.584 -0.000 0.000 1.181 308 A CA 2.216 54.271 52.037 0.031 0.000 0.627 308 A CB -0.939 18.095 19.000 0.057 0.000 0.818 308 A HN 0.727 nan 8.150 nan 0.000 0.445 309 W N 0.075 121.312 121.300 -0.105 0.000 2.355 309 W HA -0.132 4.528 4.660 -0.000 0.000 0.309 309 W C 1.832 178.148 176.519 -0.337 0.000 1.206 309 W CA 1.758 59.012 57.345 -0.153 0.000 1.284 309 W CB -0.384 29.038 29.460 -0.063 0.000 1.145 309 W HN 0.295 nan 8.180 nan 0.000 0.502 310 L N 1.712 122.750 121.223 -0.308 0.000 2.013 310 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 310 L C 2.295 178.737 176.870 -0.714 0.000 1.073 310 L CA 2.313 56.674 54.840 -0.798 0.000 0.753 310 L CB -1.035 40.401 42.059 -1.040 0.000 0.890 310 L HN -0.051 nan 8.230 nan 0.000 0.432 311 K N -0.957 119.152 120.400 -0.485 0.000 2.057 311 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 311 K C 2.036 178.497 176.600 -0.230 0.000 1.049 311 K CA 1.291 57.436 56.287 -0.237 0.000 0.931 311 K CB -0.377 32.085 32.500 -0.064 0.000 0.714 311 K HN 0.475 nan 8.250 nan 0.000 0.440 312 A N 1.410 124.037 122.820 -0.322 0.000 1.968 312 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 312 A C 1.566 178.885 177.584 -0.440 0.000 1.169 312 A CA 1.237 53.080 52.037 -0.323 0.000 0.638 312 A CB -0.156 18.660 19.000 -0.307 0.000 0.812 312 A HN 0.268 nan 8.150 nan 0.000 0.446 313 N N -0.587 117.687 118.700 -0.710 0.000 2.250 313 N HA 0.214 4.954 4.740 -0.000 0.000 0.190 313 N C 0.489 175.708 175.510 -0.485 0.000 1.116 313 N CA 0.505 53.102 53.050 -0.755 0.000 0.881 313 N CB 0.323 37.921 38.487 -1.481 0.000 1.006 313 N HN 0.400 nan 8.380 nan 0.000 0.491 314 A N 1.297 123.889 122.820 -0.380 0.000 2.407 314 A HA 0.170 4.490 4.320 -0.000 0.000 0.248 314 A C 1.154 178.688 177.584 -0.083 0.000 1.082 314 A CA 0.010 51.949 52.037 -0.163 0.000 0.785 314 A CB 0.686 19.686 19.000 0.001 0.000 1.020 314 A HN -0.039 nan 8.150 nan 0.000 0.489 315 K N 0.533 120.905 120.400 -0.048 0.000 2.356 315 K HA 0.105 4.425 4.320 -0.000 0.000 0.195 315 K C -0.153 176.440 176.600 -0.013 0.000 1.037 315 K CA 0.942 57.206 56.287 -0.039 0.000 1.014 315 K CB 0.299 32.774 32.500 -0.042 0.000 0.815 315 K HN 0.837 nan 8.250 nan 0.000 0.507 316 E N 0.212 120.420 120.200 0.014 0.000 2.343 316 E HA 0.310 4.660 4.350 -0.000 0.000 0.278 316 E C -1.088 175.511 176.600 -0.003 0.000 0.910 316 E CA -0.632 55.772 56.400 0.007 0.000 0.757 316 E CB 2.815 32.520 29.700 0.009 0.000 1.218 316 E HN -0.118 nan 8.360 nan 0.000 0.435 317 R N 2.041 122.490 120.500 -0.085 0.000 2.561 317 R HA 0.568 4.908 4.340 -0.000 0.000 0.297 317 R C -1.716 174.456 176.300 -0.212 0.000 0.969 317 R CA -0.563 55.361 56.100 -0.294 0.000 0.879 317 R CB 1.630 31.696 30.300 -0.390 0.000 1.178 317 R HN 0.328 nan 8.270 nan 0.000 0.445 318 V N 3.525 123.302 119.914 -0.229 0.000 2.487 318 V HA 0.230 4.350 4.120 -0.000 0.000 0.298 318 V C -0.256 175.749 176.094 -0.150 0.000 1.028 318 V CA -0.876 61.342 62.300 -0.137 0.000 0.860 318 V CB 1.609 33.385 31.823 -0.077 0.000 0.991 318 V HN 0.794 nan 8.190 nan 0.000 0.427 319 E N 3.500 123.637 120.200 -0.106 0.000 2.104 319 E HA 0.196 4.545 4.350 -0.000 0.000 0.278 319 E C 0.494 177.061 176.600 -0.056 0.000 1.127 319 E CA -0.268 56.086 56.400 -0.078 0.000 0.897 319 E CB 1.257 30.928 29.700 -0.048 0.000 1.043 319 E HN 0.512 nan 8.360 nan 0.000 0.410 320 V N 5.215 125.097 119.914 -0.053 0.000 2.270 320 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 320 V C 0.892 176.969 176.094 -0.027 0.000 1.043 320 V CA 2.114 64.392 62.300 -0.037 0.000 1.014 320 V CB -0.783 31.021 31.823 -0.031 0.000 0.645 320 V HN 0.804 nan 8.190 nan 0.000 0.447 321 K N -1.219 119.166 120.400 -0.026 0.000 2.571 321 K HA 0.407 4.727 4.320 -0.000 0.000 0.289 321 K C -3.343 173.244 176.600 -0.021 0.000 1.028 321 K CA -1.982 54.294 56.287 -0.017 0.000 0.895 321 K CB 1.252 33.745 32.500 -0.011 0.000 1.534 321 K HN -0.180 nan 8.250 nan 0.000 0.421 322 P HA -0.017 nan 4.420 nan 0.000 0.261 322 P C -0.968 176.293 177.300 -0.065 0.000 1.173 322 P CA 0.798 63.889 63.100 -0.016 0.000 0.760 322 P CB 0.312 32.024 31.700 0.020 0.000 0.783 323 Q N -0.645 119.075 119.800 -0.133 0.000 2.489 323 Q HA -0.135 4.205 4.340 -0.000 0.000 0.259 323 Q C -0.785 175.143 176.000 -0.121 0.000 0.934 323 Q CA 0.944 56.608 55.803 -0.231 0.000 1.131 323 Q CB -2.196 26.358 28.738 -0.307 0.000 1.472 323 Q HN 0.258 nan 8.270 nan 0.000 0.560 324 V N 0.717 120.590 119.914 -0.068 0.000 2.462 324 V HA 0.405 4.525 4.120 -0.000 0.000 0.288 324 V C -0.583 175.490 176.094 -0.035 0.000 1.020 324 V CA -0.853 61.430 62.300 -0.029 0.000 0.857 324 V CB 1.966 33.778 31.823 -0.018 0.000 1.013 324 V HN 0.017 nan 8.190 nan 0.000 0.431 325 D N 3.313 123.702 120.400 -0.018 0.000 2.303 325 D HA 0.408 5.048 4.640 -0.000 0.000 0.236 325 D C -0.019 176.224 176.300 -0.095 0.000 1.068 325 D CA -0.315 53.615 54.000 -0.118 0.000 0.830 325 D CB 1.901 42.611 40.800 -0.151 0.000 1.109 325 D HN 0.398 nan 8.370 nan 0.000 0.496 326 R N 3.197 123.604 120.500 -0.154 0.000 2.215 326 R HA 0.281 4.621 4.340 -0.000 0.000 0.336 326 R C -0.997 175.238 176.300 -0.107 0.000 0.996 326 R CA -0.492 55.587 56.100 -0.034 0.000 0.847 326 R CB 0.185 30.480 30.300 -0.008 0.000 1.127 326 R HN 0.354 nan 8.270 nan 0.000 0.465 327 Y N 1.705 122.057 120.300 0.086 0.000 2.334 327 Y HA 0.254 4.804 4.550 -0.000 0.000 0.328 327 Y C 0.448 176.387 175.900 0.065 0.000 1.130 327 Y CA -0.329 57.800 58.100 0.049 0.000 1.163 327 Y CB 2.231 40.690 38.460 -0.002 0.000 1.207 327 Y HN 0.416 nan 8.280 nan 0.000 0.471 328 T N 5.303 119.946 114.554 0.147 0.000 2.758 328 T HA 0.371 4.721 4.350 -0.000 0.000 0.285 328 T C 0.054 174.739 174.700 -0.025 0.000 0.981 328 T CA -0.826 61.259 62.100 -0.026 0.000 0.965 328 T CB 0.284 69.110 68.868 -0.070 0.000 0.927 328 T HN 0.335 nan 8.240 nan 0.000 0.448 329 M N 1.860 121.428 119.600 -0.054 0.000 2.267 329 M HA 0.410 4.890 4.480 -0.000 0.000 0.303 329 M C 1.787 178.060 176.300 -0.045 0.000 1.164 329 M CA -0.856 54.425 55.300 -0.031 0.000 1.060 329 M CB 0.054 32.667 32.600 0.020 0.000 1.455 329 M HN 0.711 nan 8.290 nan 0.000 0.483 330 A N 1.620 124.421 122.820 -0.032 0.000 2.032 330 A HA -0.219 4.101 4.320 -0.000 0.000 0.221 330 A C 1.385 178.961 177.584 -0.013 0.000 1.165 330 A CA 2.206 54.228 52.037 -0.025 0.000 0.645 330 A CB -1.173 17.817 19.000 -0.017 0.000 0.807 330 A HN 0.946 nan 8.150 nan 0.000 0.453 331 N N -1.545 117.154 118.700 -0.002 0.000 2.521 331 N HA 0.258 4.998 4.740 -0.000 0.000 0.188 331 N C 1.093 176.589 175.510 -0.023 0.000 1.146 331 N CA 1.377 54.428 53.050 0.001 0.000 0.893 331 N CB -0.300 38.201 38.487 0.024 0.000 0.975 331 N HN 0.752 nan 8.380 nan 0.000 0.451 332 G N -0.721 108.042 108.800 -0.062 0.000 2.225 332 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.254 332 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.254 332 G C 0.171 174.941 174.900 -0.215 0.000 0.988 332 G CA 0.187 45.222 45.100 -0.108 0.000 0.625 332 G HN 0.476 nan 8.290 nan 0.000 0.527 333 R N -0.163 120.244 120.500 -0.156 0.000 2.546 333 R HA 0.637 4.977 4.340 -0.000 0.000 0.266 333 R C -0.301 175.845 176.300 -0.255 0.000 1.086 333 R CA -0.539 55.480 56.100 -0.136 0.000 1.160 333 R CB 0.395 30.713 30.300 0.031 0.000 1.138 333 R HN 0.484 nan 8.270 nan 0.000 0.567 334 H N -0.437 118.690 119.070 0.096 0.000 2.573 334 H HA 0.456 5.012 4.556 -0.000 0.000 0.351 334 H C -0.466 174.950 175.328 0.147 0.000 1.163 334 H CA -0.550 55.566 56.048 0.113 0.000 1.205 334 H CB 1.467 31.284 29.762 0.091 0.000 1.605 334 H HN 0.265 nan 8.280 nan 0.000 0.525 335 I N 2.909 123.657 120.570 0.298 0.000 2.436 335 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 335 I C -0.543 175.755 176.117 0.302 0.000 1.010 335 I CA -0.519 60.954 61.300 0.288 0.000 1.098 335 I CB 1.560 39.730 38.000 0.283 0.000 1.266 335 I HN 0.373 nan 8.210 nan 0.000 0.434 336 I N 6.919 127.638 120.570 0.248 0.000 2.297 336 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 336 I C -0.523 175.728 176.117 0.224 0.000 1.033 336 I CA -0.500 60.924 61.300 0.206 0.000 1.253 336 I CB 1.198 39.282 38.000 0.139 0.000 1.396 336 I HN 0.324 nan 8.210 nan 0.000 0.476 337 L N 8.446 129.825 121.223 0.260 0.000 2.295 337 L HA 0.537 4.877 4.340 -0.000 0.000 0.285 337 L C -0.819 176.142 176.870 0.152 0.000 1.035 337 L CA -0.173 54.809 54.840 0.237 0.000 0.806 337 L CB 1.106 43.351 42.059 0.311 0.000 1.214 337 L HN 0.418 nan 8.230 nan 0.000 0.426 338 L N 6.602 127.892 121.223 0.112 0.000 2.289 338 L HA 0.546 4.886 4.340 -0.000 0.000 0.285 338 L C 1.162 178.036 176.870 0.008 0.000 1.049 338 L CA -0.474 54.395 54.840 0.047 0.000 0.804 338 L CB 1.356 43.444 42.059 0.048 0.000 1.195 338 L HN 0.958 nan 8.230 nan 0.000 0.428 339 A N 2.615 125.378 122.820 -0.095 0.000 2.799 339 A HA -0.246 4.074 4.320 -0.000 0.000 0.287 339 A C 0.880 178.398 177.584 -0.110 0.000 1.484 339 A CA 1.217 53.102 52.037 -0.253 0.000 0.813 339 A CB -1.960 16.931 19.000 -0.181 0.000 1.009 339 A HN 0.993 nan 8.150 nan 0.000 0.545 340 E N -3.521 116.687 120.200 0.014 0.000 2.494 340 E HA -0.253 4.097 4.350 -0.000 0.000 0.249 340 E C 1.334 178.031 176.600 0.161 0.000 1.184 340 E CA 1.294 57.783 56.400 0.148 0.000 0.727 340 E CB -1.954 27.892 29.700 0.243 0.000 1.281 340 E HN 2.502 nan 8.360 nan 0.000 0.405 341 G N -0.433 108.445 108.800 0.130 0.000 2.176 341 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.253 341 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.253 341 G C 0.384 175.356 174.900 0.121 0.000 0.979 341 G CA 0.515 45.692 45.100 0.128 0.000 0.641 341 G HN 0.205 nan 8.290 nan 0.000 0.530 342 R N -0.415 120.171 120.500 0.144 0.000 2.615 342 R HA 0.594 4.934 4.340 -0.000 0.000 0.270 342 R C 0.812 177.162 176.300 0.083 0.000 1.081 342 R CA -0.803 55.385 56.100 0.147 0.000 1.154 342 R CB -0.026 30.464 30.300 0.315 0.000 1.063 342 R HN 0.156 nan 8.270 nan 0.000 0.519 343 L N 2.034 123.284 121.223 0.045 0.000 2.878 343 L HA -0.148 4.192 4.340 -0.000 0.000 0.285 343 L C 1.592 178.465 176.870 0.006 0.000 1.090 343 L CA 0.770 55.614 54.840 0.007 0.000 1.030 343 L CB -0.542 41.488 42.059 -0.049 0.000 1.431 343 L HN 0.529 nan 8.230 nan 0.000 0.456 344 V N 4.227 124.151 119.914 0.017 0.000 2.427 344 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 344 V C 2.188 178.287 176.094 0.009 0.000 1.051 344 V CA 2.054 64.363 62.300 0.016 0.000 1.048 344 V CB -0.374 31.469 31.823 0.035 0.000 0.666 344 V HN 1.147 nan 8.190 nan 0.000 0.456 345 N N 0.562 119.265 118.700 0.005 0.000 2.166 345 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 345 N C 1.678 177.174 175.510 -0.023 0.000 1.019 345 N CA 2.306 55.360 53.050 0.007 0.000 0.856 345 N CB -0.725 37.773 38.487 0.019 0.000 0.993 345 N HN 0.524 nan 8.380 nan 0.000 0.426 346 L N -0.469 120.709 121.223 -0.075 0.000 2.249 346 L HA 0.238 4.578 4.340 -0.000 0.000 0.207 346 L C 2.562 179.435 176.870 0.004 0.000 1.090 346 L CA 0.860 55.650 54.840 -0.083 0.000 0.802 346 L CB -0.318 41.594 42.059 -0.245 0.000 0.947 346 L HN 0.314 nan 8.230 nan 0.000 0.453 347 G N -1.634 107.175 108.800 0.015 0.000 2.453 347 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.215 347 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.215 347 G C 1.265 176.148 174.900 -0.028 0.000 1.147 347 G CA 0.604 45.721 45.100 0.029 0.000 0.802 347 G HN 0.395 nan 8.290 nan 0.000 0.535 348 C N -0.007 119.282 119.300 -0.018 0.000 3.038 348 C HA 0.784 5.244 4.460 -0.000 0.000 0.279 348 C C 1.351 176.355 174.990 0.023 0.000 1.276 348 C CA -0.006 59.005 59.018 -0.012 0.000 1.697 348 C CB -0.773 26.959 27.740 -0.014 0.000 2.032 348 C HN 0.609 nan 8.230 nan 0.000 0.636 349 A N -0.194 122.648 122.820 0.036 0.000 3.613 349 A HA 0.669 4.989 4.320 -0.000 0.000 0.276 349 A C 0.265 177.888 177.584 0.065 0.000 1.115 349 A CA 0.060 52.130 52.037 0.055 0.000 0.652 349 A CB -0.182 18.853 19.000 0.057 0.000 1.498 349 A HN 0.030 nan 8.150 nan 0.000 0.710 350 S N 0.059 115.803 115.700 0.073 0.000 2.602 350 S HA 0.499 4.969 4.470 -0.000 0.000 0.240 350 S C 0.744 175.375 174.600 0.051 0.000 0.992 350 S CA 0.550 58.797 58.200 0.079 0.000 0.971 350 S CB -0.291 62.972 63.200 0.106 0.000 0.855 350 S HN 2.213 nan 8.310 nan 0.000 0.481 351 G N 1.950 110.760 108.800 0.017 0.000 2.645 351 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.246 351 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.246 351 G C -0.737 174.216 174.900 0.088 0.000 1.322 351 G CA -0.621 44.455 45.100 -0.041 0.000 0.898 351 G HN 0.473 nan 8.290 nan 0.000 0.573 352 H N 1.530 120.606 119.070 0.010 0.000 2.897 352 H HA 0.374 4.930 4.556 -0.000 0.000 0.347 352 H C -1.487 173.858 175.328 0.028 0.000 1.068 352 H CA -0.544 55.514 56.048 0.018 0.000 1.426 352 H CB -0.266 29.489 29.762 -0.012 0.000 1.410 352 H HN 0.350 nan 8.280 nan 0.000 0.597 353 P HA -0.000 nan 4.420 nan 0.000 0.270 353 P C 0.726 178.099 177.300 0.122 0.000 1.227 353 P CA 0.013 63.194 63.100 0.135 0.000 0.788 353 P CB 0.712 32.490 31.700 0.130 0.000 0.926 354 S N 0.361 116.132 115.700 0.119 0.000 2.370 354 S HA -0.199 4.271 4.470 -0.000 0.000 0.226 354 S C 1.554 176.220 174.600 0.110 0.000 1.033 354 S CA 1.201 59.462 58.200 0.102 0.000 1.011 354 S CB -1.057 62.214 63.200 0.117 0.000 0.852 354 S HN 0.528 nan 8.310 nan 0.000 0.457 355 F N 1.770 121.735 119.950 0.025 0.000 2.126 355 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 355 F C 2.294 178.065 175.800 -0.050 0.000 1.096 355 F CA 1.058 59.073 58.000 0.025 0.000 1.255 355 F CB -0.457 38.563 39.000 0.033 0.000 0.997 355 F HN 0.036 nan 8.300 nan 0.000 0.479 356 V N 0.249 120.145 119.914 -0.030 0.000 2.591 356 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 356 V C 2.149 178.097 176.094 -0.242 0.000 1.053 356 V CA 1.415 63.622 62.300 -0.155 0.000 1.068 356 V CB -0.198 31.626 31.823 0.002 0.000 0.689 356 V HN 0.287 nan 8.190 nan 0.000 0.462 357 M N -0.602 118.872 119.600 -0.211 0.000 2.374 357 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 357 M C 2.398 178.451 176.300 -0.412 0.000 1.067 357 M CA 1.619 56.664 55.300 -0.425 0.000 1.103 357 M CB -1.707 30.614 32.600 -0.464 0.000 1.402 357 M HN 0.435 nan 8.290 nan 0.000 0.444 358 S N 0.740 116.293 115.700 -0.245 0.000 2.368 358 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 358 S C 1.783 176.290 174.600 -0.155 0.000 1.030 358 S CA 1.451 59.604 58.200 -0.079 0.000 0.999 358 S CB -0.066 63.191 63.200 0.095 0.000 0.844 358 S HN 0.444 nan 8.310 nan 0.000 0.459 359 N N 1.314 119.694 118.700 -0.533 0.000 2.025 359 N HA -0.039 4.701 4.740 -0.000 0.000 0.194 359 N C 2.005 177.400 175.510 -0.192 0.000 1.044 359 N CA 1.742 54.509 53.050 -0.472 0.000 0.851 359 N CB -0.916 37.210 38.487 -0.601 0.000 1.036 359 N HN 0.300 nan 8.380 nan 0.000 0.422 360 S N 0.177 115.756 115.700 -0.202 0.000 2.368 360 S HA -0.117 4.353 4.470 -0.000 0.000 0.226 360 S C 1.642 176.298 174.600 0.094 0.000 1.044 360 S CA 1.084 59.224 58.200 -0.100 0.000 1.062 360 S CB -0.408 62.647 63.200 -0.242 0.000 0.931 360 S HN 0.268 nan 8.310 nan 0.000 0.440 361 F N 0.782 120.730 119.950 -0.003 0.000 2.456 361 F HA 0.063 4.590 4.527 -0.000 0.000 0.298 361 F C 2.515 178.315 175.800 0.001 0.000 1.104 361 F CA -1.033 56.972 58.000 0.009 0.000 1.435 361 F CB -1.541 37.463 39.000 0.006 0.000 1.078 361 F HN 0.261 nan 8.300 nan 0.000 0.546 362 C N 0.281 119.681 119.300 0.166 0.000 2.453 362 C HA -0.160 4.300 4.460 -0.000 0.000 0.277 362 C C 2.718 177.747 174.990 0.064 0.000 1.262 362 C CA 0.837 59.914 59.018 0.098 0.000 1.718 362 C CB -1.015 26.788 27.740 0.104 0.000 2.031 362 C HN 0.456 nan 8.230 nan 0.000 0.480 363 N N 0.550 119.290 118.700 0.066 0.000 2.104 363 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 363 N C 1.813 177.360 175.510 0.061 0.000 1.024 363 N CA 1.228 54.312 53.050 0.057 0.000 0.853 363 N CB -0.473 38.050 38.487 0.059 0.000 1.008 363 N HN 0.615 nan 8.380 nan 0.000 0.424 364 Q N 0.756 120.617 119.800 0.102 0.000 2.096 364 Q HA -0.057 4.283 4.340 -0.000 0.000 0.204 364 Q C 2.344 178.360 176.000 0.026 0.000 0.982 364 Q CA 0.815 56.668 55.803 0.084 0.000 0.850 364 Q CB -0.496 28.325 28.738 0.138 0.000 0.901 364 Q HN 0.228 nan 8.270 nan 0.000 0.422 365 V N 1.167 121.089 119.914 0.013 0.000 2.307 365 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 365 V C 2.459 178.498 176.094 -0.091 0.000 1.045 365 V CA 1.245 63.517 62.300 -0.047 0.000 1.024 365 V CB -0.550 31.236 31.823 -0.060 0.000 0.651 365 V HN 0.263 nan 8.190 nan 0.000 0.449 366 L N -0.022 121.154 121.223 -0.078 0.000 2.083 366 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 366 L C 2.718 179.556 176.870 -0.054 0.000 1.083 366 L CA 1.563 56.349 54.840 -0.091 0.000 0.752 366 L CB -0.775 41.263 42.059 -0.035 0.000 0.899 366 L HN 0.378 nan 8.230 nan 0.000 0.433 367 A N -0.732 122.071 122.820 -0.028 0.000 1.877 367 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 367 A C 2.253 179.808 177.584 -0.047 0.000 1.186 367 A CA 1.359 53.374 52.037 -0.037 0.000 0.620 367 A CB -0.430 18.560 19.000 -0.017 0.000 0.822 367 A HN 0.380 nan 8.150 nan 0.000 0.443 368 Q N -0.344 119.439 119.800 -0.028 0.000 2.084 368 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 368 Q C 2.165 178.194 176.000 0.048 0.000 0.978 368 Q CA 1.426 57.229 55.803 -0.000 0.000 0.844 368 Q CB -0.448 28.280 28.738 -0.017 0.000 0.898 368 Q HN 0.785 nan 8.270 nan 0.000 0.426 369 I N 0.598 121.169 120.570 0.001 0.000 2.179 369 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 369 I C 2.428 178.573 176.117 0.047 0.000 1.088 369 I CA 1.250 62.565 61.300 0.026 0.000 1.357 369 I CB -0.210 37.725 38.000 -0.108 0.000 1.051 369 I HN 0.182 nan 8.210 nan 0.000 0.409 370 E N 1.298 121.498 120.200 -0.001 0.000 2.058 370 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 370 E C 2.105 178.681 176.600 -0.041 0.000 0.997 370 E CA 1.588 57.986 56.400 -0.002 0.000 0.801 370 E CB -0.182 29.483 29.700 -0.057 0.000 0.746 370 E HN 0.416 nan 8.360 nan 0.000 0.450 371 L N -0.638 120.517 121.223 -0.113 0.000 2.095 371 L HA -0.020 4.320 4.340 -0.000 0.000 0.204 371 L C 2.479 179.386 176.870 0.063 0.000 1.080 371 L CA 0.902 55.665 54.840 -0.129 0.000 0.759 371 L CB -0.584 41.397 42.059 -0.130 0.000 0.914 371 L HN 0.369 nan 8.230 nan 0.000 0.439 372 W N 1.476 122.742 121.300 -0.057 0.000 2.441 372 W HA -0.194 4.466 4.660 -0.000 0.000 0.302 372 W C 2.523 179.008 176.519 -0.057 0.000 1.191 372 W CA 1.960 59.282 57.345 -0.039 0.000 1.327 372 W CB -0.131 29.317 29.460 -0.019 0.000 1.128 372 W HN 0.315 nan 8.180 nan 0.000 0.522 373 T N -0.612 113.892 114.554 -0.083 0.000 2.788 373 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 373 T C 0.975 175.549 174.700 -0.211 0.000 1.044 373 T CA 1.046 63.035 62.100 -0.185 0.000 1.139 373 T CB -0.736 68.128 68.868 -0.007 0.000 0.867 373 T HN -0.032 nan 8.240 nan 0.000 0.454 374 N N 2.206 120.841 118.700 -0.108 0.000 2.994 374 N HA 0.147 4.887 4.740 -0.000 0.000 0.306 374 N C 1.543 176.981 175.510 -0.121 0.000 1.348 374 N CA -0.153 52.852 53.050 -0.074 0.000 1.109 374 N CB 0.433 38.962 38.487 0.070 0.000 1.415 374 N HN 0.602 nan 8.380 nan 0.000 0.529 375 R N -0.531 119.777 120.500 -0.319 0.000 2.173 375 R HA 0.089 4.429 4.340 -0.000 0.000 0.208 375 R C -0.769 175.305 176.300 -0.377 0.000 1.035 375 R CA 0.748 56.579 56.100 -0.447 0.000 1.004 375 R CB 0.106 29.844 30.300 -0.938 0.000 0.917 375 R HN -0.087 nan 8.270 nan 0.000 0.462 376 D N 1.110 121.320 120.400 -0.317 0.000 2.551 376 D HA 0.151 4.791 4.640 -0.000 0.000 0.294 376 D C -0.186 176.021 176.300 -0.155 0.000 1.201 376 D CA 0.015 53.885 54.000 -0.216 0.000 0.941 376 D CB 1.591 42.262 40.800 -0.216 0.000 0.995 376 D HN 0.186 nan 8.370 nan 0.000 0.502 377 T N -1.772 112.703 114.554 -0.132 0.000 3.304 377 T HA 0.233 4.583 4.350 -0.000 0.000 0.269 377 T C 1.387 176.018 174.700 -0.114 0.000 0.895 377 T CA 1.084 63.111 62.100 -0.121 0.000 0.948 377 T CB 0.075 68.864 68.868 -0.132 0.000 1.242 377 T HN 0.340 nan 8.240 nan 0.000 0.522 378 G N 2.057 110.797 108.800 -0.100 0.000 2.184 378 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.264 378 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.264 378 G C 0.844 175.657 174.900 -0.145 0.000 0.975 378 G CA 1.249 46.299 45.100 -0.084 0.000 0.642 378 G HN 0.676 nan 8.290 nan 0.000 0.536 379 K N -0.473 119.768 120.400 -0.265 0.000 2.211 379 K HA 0.040 4.359 4.320 -0.000 0.000 0.203 379 K C 0.260 176.385 176.600 -0.792 0.000 1.050 379 K CA 0.940 56.901 56.287 -0.544 0.000 0.945 379 K CB -0.081 31.982 32.500 -0.730 0.000 0.732 379 K HN 0.523 nan 8.250 nan 0.000 0.451 380 Y N 1.471 121.694 120.300 -0.129 0.000 2.658 380 Y HA 0.304 4.854 4.550 -0.000 0.000 0.362 380 Y C -2.332 173.593 175.900 0.041 0.000 1.017 380 Y CA -2.770 55.271 58.100 -0.098 0.000 1.134 380 Y CB 0.862 39.228 38.460 -0.158 0.000 1.144 380 Y HN 0.054 nan 8.280 nan 0.000 0.655 381 P HA -0.034 nan 4.420 nan 0.000 0.264 381 P C -0.140 177.242 177.300 0.136 0.000 1.179 381 P CA 0.330 63.504 63.100 0.123 0.000 0.763 381 P CB 0.751 32.514 31.700 0.105 0.000 0.806 382 R N 1.936 122.494 120.500 0.097 0.000 2.486 382 R HA 0.591 4.930 4.340 -0.000 0.000 0.286 382 R C 1.099 177.430 176.300 0.052 0.000 0.999 382 R CA 0.132 56.282 56.100 0.084 0.000 0.993 382 R CB 0.828 31.179 30.300 0.084 0.000 1.084 382 R HN 0.824 nan 8.270 nan 0.000 0.487 383 G N 1.033 109.854 108.800 0.035 0.000 2.512 383 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.254 383 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.254 383 G C 0.856 175.764 174.900 0.014 0.000 1.199 383 G CA 0.734 45.844 45.100 0.015 0.000 0.941 383 G HN 0.664 nan 8.290 nan 0.000 0.569 384 A N -0.445 122.380 122.820 0.009 0.000 1.923 384 A HA -0.196 4.124 4.320 -0.000 0.000 0.222 384 A C 2.003 179.593 177.584 0.011 0.000 1.258 384 A CA 3.053 55.094 52.037 0.006 0.000 0.670 384 A CB -0.544 18.459 19.000 0.006 0.000 0.834 384 A HN 0.824 nan 8.150 nan 0.000 0.470 385 K N -0.085 120.327 120.400 0.021 0.000 2.520 385 K HA 0.391 4.711 4.320 -0.000 0.000 0.205 385 K C 0.362 176.986 176.600 0.039 0.000 1.035 385 K CA 0.474 56.777 56.287 0.027 0.000 1.188 385 K CB -0.361 32.159 32.500 0.035 0.000 0.894 385 K HN 0.485 nan 8.250 nan 0.000 0.497 386 A N 1.493 124.333 122.820 0.033 0.000 2.477 386 A HA 0.185 4.505 4.320 -0.000 0.000 0.246 386 A C -0.117 177.447 177.584 -0.034 0.000 1.078 386 A CA 0.247 52.308 52.037 0.040 0.000 0.770 386 A CB 0.326 19.345 19.000 0.032 0.000 1.011 386 A HN 0.331 nan 8.150 nan 0.000 0.494 387 Q N 0.387 120.114 119.800 -0.122 0.000 2.501 387 Q HA 0.544 4.884 4.340 -0.000 0.000 0.288 387 Q C -1.265 174.355 176.000 -0.633 0.000 1.051 387 Q CA -0.820 54.789 55.803 -0.322 0.000 0.788 387 Q CB 2.443 30.992 28.738 -0.315 0.000 1.469 387 Q HN 0.552 nan 8.270 nan 0.000 0.416 388 V N 1.875 121.464 119.914 -0.542 0.000 2.546 388 V HA 0.352 4.472 4.120 -0.000 0.000 0.284 388 V C -1.052 174.592 176.094 -0.749 0.000 1.050 388 V CA -0.056 61.915 62.300 -0.549 0.000 0.981 388 V CB 0.092 31.630 31.823 -0.475 0.000 0.990 388 V HN 0.562 nan 8.190 nan 0.000 0.474 389 Y N 3.155 123.280 120.300 -0.293 0.000 2.570 389 Y HA 0.712 5.262 4.550 -0.000 0.000 0.345 389 Y C -0.287 175.341 175.900 -0.455 0.000 1.014 389 Y CA -1.004 56.919 58.100 -0.295 0.000 1.063 389 Y CB 1.434 39.897 38.460 0.006 0.000 1.272 389 Y HN 0.468 nan 8.280 nan 0.000 0.477 390 F N 0.601 120.714 119.950 0.272 0.000 2.450 390 F HA 0.444 4.971 4.527 -0.000 0.000 0.328 390 F C -0.212 175.683 175.800 0.158 0.000 1.068 390 F CA -1.179 56.928 58.000 0.178 0.000 1.007 390 F CB 0.566 39.662 39.000 0.160 0.000 1.251 390 F HN 0.043 nan 8.300 nan 0.000 0.492 391 L N 3.119 124.519 121.223 0.295 0.000 2.456 391 L HA 0.178 4.518 4.340 -0.000 0.000 0.272 391 L C -1.910 175.082 176.870 0.203 0.000 1.189 391 L CA -1.351 53.605 54.840 0.192 0.000 0.846 391 L CB -0.264 41.874 42.059 0.131 0.000 1.111 391 L HN 0.344 nan 8.230 nan 0.000 0.475 392 P HA 0.010 nan 4.420 nan 0.000 0.267 392 P C 0.395 177.760 177.300 0.109 0.000 1.200 392 P CA -0.241 62.941 63.100 0.137 0.000 0.772 392 P CB 0.707 32.471 31.700 0.106 0.000 0.855 393 K N 2.097 122.557 120.400 0.099 0.000 2.280 393 K HA -0.208 4.112 4.320 -0.000 0.000 0.202 393 K C 1.795 178.439 176.600 0.074 0.000 1.047 393 K CA 1.399 57.742 56.287 0.094 0.000 0.942 393 K CB -0.040 32.519 32.500 0.097 0.000 0.739 393 K HN 0.132 nan 8.250 nan 0.000 0.457 394 K N 0.890 121.321 120.400 0.051 0.000 2.057 394 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 394 K C 1.823 178.456 176.600 0.055 0.000 1.049 394 K CA 1.268 57.575 56.287 0.033 0.000 0.931 394 K CB -0.089 32.422 32.500 0.018 0.000 0.714 394 K HN 0.153 nan 8.250 nan 0.000 0.440 395 L N 0.297 121.559 121.223 0.066 0.000 2.109 395 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 395 L C 2.123 179.029 176.870 0.060 0.000 1.086 395 L CA 1.147 56.029 54.840 0.069 0.000 0.760 395 L CB -0.580 41.523 42.059 0.072 0.000 0.910 395 L HN 0.318 nan 8.230 nan 0.000 0.437 396 D N 0.512 120.948 120.400 0.059 0.000 2.116 396 D HA -0.221 4.419 4.640 -0.000 0.000 0.193 396 D C 2.025 178.341 176.300 0.027 0.000 0.998 396 D CA 1.473 55.493 54.000 0.034 0.000 0.836 396 D CB 0.170 40.992 40.800 0.036 0.000 0.951 396 D HN 0.387 nan 8.370 nan 0.000 0.449 397 E N 0.301 120.542 120.200 0.068 0.000 2.072 397 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 397 E C 2.105 178.756 176.600 0.086 0.000 0.985 397 E CA 0.583 57.044 56.400 0.103 0.000 0.801 397 E CB 0.011 29.814 29.700 0.171 0.000 0.750 397 E HN 0.191 nan 8.360 nan 0.000 0.452 398 K N 1.030 121.476 120.400 0.077 0.000 2.034 398 K HA -0.223 4.097 4.320 -0.000 0.000 0.214 398 K C 2.088 178.723 176.600 0.059 0.000 1.051 398 K CA 1.754 58.083 56.287 0.070 0.000 0.931 398 K CB -0.167 32.378 32.500 0.075 0.000 0.715 398 K HN -0.021 nan 8.250 nan 0.000 0.446 399 V N 1.215 121.159 119.914 0.050 0.000 2.287 399 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 399 V C 2.525 178.673 176.094 0.091 0.000 1.053 399 V CA 2.095 64.432 62.300 0.062 0.000 1.027 399 V CB -0.907 30.927 31.823 0.019 0.000 0.646 399 V HN 0.555 nan 8.190 nan 0.000 0.447 400 A N -0.016 122.799 122.820 -0.009 0.000 1.902 400 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 400 A C 2.421 180.038 177.584 0.055 0.000 1.181 400 A CA 2.060 54.070 52.037 -0.045 0.000 0.623 400 A CB -0.805 18.144 19.000 -0.086 0.000 0.818 400 A HN 0.597 nan 8.150 nan 0.000 0.443 401 A N -0.349 122.507 122.820 0.059 0.000 1.972 401 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 401 A C 2.030 179.633 177.584 0.031 0.000 1.169 401 A CA 1.371 53.443 52.037 0.059 0.000 0.635 401 A CB -0.568 18.473 19.000 0.069 0.000 0.810 401 A HN 0.482 nan 8.150 nan 0.000 0.446 402 L N -1.629 119.590 121.223 -0.006 0.000 2.456 402 L HA -0.126 4.214 4.340 -0.000 0.000 0.224 402 L C 1.722 178.420 176.870 -0.288 0.000 1.148 402 L CA 0.969 55.721 54.840 -0.146 0.000 0.825 402 L CB -0.355 41.566 42.059 -0.230 0.000 0.937 402 L HN 0.519 nan 8.230 nan 0.000 0.450 403 H N -2.089 116.976 119.070 -0.008 0.000 2.827 403 H HA 0.146 4.702 4.556 -0.000 0.000 0.269 403 H C 1.930 177.367 175.328 0.182 0.000 1.031 403 H CA -0.087 55.994 56.048 0.054 0.000 1.202 403 H CB 0.474 30.133 29.762 -0.172 0.000 1.511 403 H HN 0.107 nan 8.280 nan 0.000 0.517 404 L N -0.328 121.001 121.223 0.176 0.000 2.093 404 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 404 L C 2.608 179.539 176.870 0.101 0.000 1.085 404 L CA 1.213 56.134 54.840 0.136 0.000 0.755 404 L CB -0.443 41.667 42.059 0.086 0.000 0.904 404 L HN 0.417 nan 8.230 nan 0.000 0.435 405 G N 0.307 109.153 108.800 0.077 0.000 2.446 405 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.217 405 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.217 405 G C 1.620 176.548 174.900 0.047 0.000 1.168 405 G CA 0.936 46.065 45.100 0.048 0.000 0.771 405 G HN 0.174 nan 8.290 nan 0.000 0.551 406 K N 0.600 121.046 120.400 0.077 0.000 2.152 406 K HA 0.020 4.340 4.320 -0.000 0.000 0.206 406 K C 2.246 178.835 176.600 -0.019 0.000 1.048 406 K CA 1.018 57.333 56.287 0.047 0.000 0.933 406 K CB -0.516 32.053 32.500 0.114 0.000 0.721 406 K HN 0.394 nan 8.250 nan 0.000 0.447 407 L N -1.278 119.940 121.223 -0.009 0.000 2.558 407 L HA 0.229 4.569 4.340 -0.000 0.000 0.225 407 L C 1.187 178.044 176.870 -0.022 0.000 1.128 407 L CA 0.323 55.131 54.840 -0.053 0.000 0.868 407 L CB -0.334 41.700 42.059 -0.042 0.000 1.006 407 L HN 0.455 nan 8.230 nan 0.000 0.454 408 G N 0.871 109.671 108.800 0.000 0.000 2.160 408 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.251 408 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.251 408 G C 0.377 175.282 174.900 0.009 0.000 1.008 408 G CA 0.158 45.260 45.100 0.002 0.000 0.724 408 G HN 0.524 nan 8.290 nan 0.000 0.514 409 A N -0.107 122.725 122.820 0.021 0.000 2.409 409 A HA 0.626 4.946 4.320 -0.000 0.000 0.267 409 A C 0.555 178.152 177.584 0.023 0.000 1.127 409 A CA 0.276 52.327 52.037 0.025 0.000 0.795 409 A CB 0.389 19.414 19.000 0.043 0.000 1.061 409 A HN 0.415 nan 8.150 nan 0.000 0.502 410 K N 1.825 122.233 120.400 0.014 0.000 2.235 410 K HA 0.470 4.790 4.320 -0.000 0.000 0.266 410 K C -1.127 175.475 176.600 0.004 0.000 0.980 410 K CA -0.599 55.694 56.287 0.010 0.000 0.849 410 K CB 1.644 34.147 32.500 0.005 0.000 1.098 410 K HN 0.536 nan 8.250 nan 0.000 0.445 411 L N 2.391 123.616 121.223 0.003 0.000 2.307 411 L HA 0.301 4.641 4.340 -0.000 0.000 0.282 411 L C -0.396 176.463 176.870 -0.018 0.000 1.051 411 L CA 0.226 55.058 54.840 -0.013 0.000 0.804 411 L CB 1.669 43.724 42.059 -0.007 0.000 1.197 411 L HN 0.575 nan 8.230 nan 0.000 0.431 412 T N 3.480 118.011 114.554 -0.037 0.000 2.897 412 T HA 0.292 4.642 4.350 -0.000 0.000 0.294 412 T C -0.219 174.463 174.700 -0.029 0.000 1.004 412 T CA -0.415 61.667 62.100 -0.030 0.000 1.106 412 T CB 0.859 69.705 68.868 -0.038 0.000 0.949 412 T HN 0.274 nan 8.240 nan 0.000 0.520 413 K N 2.988 123.388 120.400 -0.001 0.000 2.213 413 K HA 0.405 4.725 4.320 -0.000 0.000 0.270 413 K C -0.486 176.134 176.600 0.032 0.000 1.002 413 K CA -0.743 55.561 56.287 0.028 0.000 0.868 413 K CB 0.194 32.716 32.500 0.036 0.000 1.093 413 K HN 0.502 nan 8.250 nan 0.000 0.454 414 L N 3.392 124.653 121.223 0.063 0.000 2.485 414 L HA 0.101 4.441 4.340 -0.000 0.000 0.275 414 L C 0.894 177.801 176.870 0.061 0.000 1.207 414 L CA 0.007 54.890 54.840 0.071 0.000 0.855 414 L CB 0.415 42.554 42.059 0.133 0.000 1.114 414 L HN 0.801 nan 8.230 nan 0.000 0.485 415 T N -0.437 114.144 114.554 0.044 0.000 2.849 415 T HA 0.237 4.587 4.350 -0.000 0.000 0.284 415 T C -1.857 172.872 174.700 0.047 0.000 1.004 415 T CA -1.695 60.427 62.100 0.037 0.000 1.021 415 T CB 1.191 70.072 68.868 0.022 0.000 1.013 415 T HN 0.352 nan 8.240 nan 0.000 0.527 416 P HA -0.061 nan 4.420 nan 0.000 0.215 416 P C 1.509 178.839 177.300 0.051 0.000 1.153 416 P CA 1.113 64.238 63.100 0.042 0.000 0.853 416 P CB 0.059 31.778 31.700 0.031 0.000 0.788 417 K N -0.070 120.358 120.400 0.046 0.000 2.057 417 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 417 K C 2.199 178.853 176.600 0.090 0.000 1.049 417 K CA 1.430 57.753 56.287 0.059 0.000 0.931 417 K CB -0.296 32.224 32.500 0.034 0.000 0.714 417 K HN 0.080 nan 8.250 nan 0.000 0.440 418 Q N -0.314 119.528 119.800 0.069 0.000 2.079 418 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 418 Q C 2.162 178.245 176.000 0.137 0.000 0.974 418 Q CA 1.454 57.312 55.803 0.092 0.000 0.840 418 Q CB -0.136 28.633 28.738 0.052 0.000 0.898 418 Q HN 0.453 nan 8.270 nan 0.000 0.430 419 A N 1.265 124.152 122.820 0.111 0.000 1.902 419 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 419 A C 1.824 179.462 177.584 0.089 0.000 1.181 419 A CA 1.558 53.660 52.037 0.108 0.000 0.623 419 A CB -0.434 18.619 19.000 0.088 0.000 0.818 419 A HN 0.336 nan 8.150 nan 0.000 0.443 420 E N -1.583 118.668 120.200 0.086 0.000 2.038 420 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 420 E C 1.917 178.567 176.600 0.084 0.000 1.000 420 E CA 1.624 58.066 56.400 0.070 0.000 0.803 420 E CB -0.382 29.360 29.700 0.069 0.000 0.750 420 E HN 0.754 nan 8.360 nan 0.000 0.448 421 Y N 1.147 121.456 120.300 0.014 0.000 2.165 421 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 421 Y C 1.945 177.853 175.900 0.012 0.000 1.155 421 Y CA 1.540 59.648 58.100 0.012 0.000 1.164 421 Y CB 0.008 38.475 38.460 0.012 0.000 0.978 421 Y HN -0.012 nan 8.280 nan 0.000 0.513 422 I N 0.059 120.707 120.570 0.129 0.000 2.928 422 I HA -0.182 3.988 4.170 -0.000 0.000 0.266 422 I C 0.635 176.745 176.117 -0.012 0.000 1.234 422 I CA 1.102 62.434 61.300 0.053 0.000 1.483 422 I CB -0.329 37.737 38.000 0.110 0.000 1.097 422 I HN 0.329 nan 8.210 nan 0.000 0.455 423 N N 1.113 119.807 118.700 -0.010 0.000 2.862 423 N HA -0.154 4.586 4.740 -0.000 0.000 0.246 423 N C -0.655 174.845 175.510 -0.017 0.000 1.101 423 N CA 0.717 53.753 53.050 -0.024 0.000 0.679 423 N CB -1.325 37.133 38.487 -0.049 0.000 0.986 423 N HN 0.588 nan 8.380 nan 0.000 0.557 424 C N -2.865 116.434 119.300 -0.001 0.000 3.291 424 C HA 0.910 5.370 4.460 -0.000 0.000 0.316 424 C C -2.539 172.430 174.990 -0.036 0.000 1.391 424 C CA -1.668 57.330 59.018 -0.033 0.000 1.394 424 C CB 1.206 28.924 27.740 -0.036 0.000 1.744 424 C HN 0.242 nan 8.230 nan 0.000 0.461 425 P HA 0.251 nan 4.420 nan 0.000 0.274 425 P C 0.920 178.185 177.300 -0.059 0.000 1.237 425 P CA -0.202 62.848 63.100 -0.082 0.000 0.793 425 P CB 0.562 32.188 31.700 -0.124 0.000 0.977 426 V N 0.811 120.729 119.914 0.008 0.000 2.392 426 V HA -0.192 3.928 4.120 -0.000 0.000 0.249 426 V C 1.019 177.178 176.094 0.109 0.000 1.059 426 V CA 2.061 64.412 62.300 0.085 0.000 1.051 426 V CB -0.855 31.008 31.823 0.067 0.000 0.658 426 V HN 0.564 nan 8.190 nan 0.000 0.455 427 D N -0.425 119.968 120.400 -0.012 0.000 2.340 427 D HA 0.366 5.006 4.640 -0.000 0.000 0.217 427 D C 1.035 177.154 176.300 -0.302 0.000 1.081 427 D CA 1.027 55.013 54.000 -0.025 0.000 0.842 427 D CB 0.376 41.170 40.800 -0.011 0.000 0.934 427 D HN 0.478 nan 8.370 nan 0.000 0.511 428 G N 1.988 110.356 108.800 -0.721 0.000 2.760 428 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.246 428 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.246 428 G C -2.590 172.006 174.900 -0.506 0.000 1.359 428 G CA -1.072 43.286 45.100 -1.237 0.000 0.861 428 G HN 0.004 nan 8.290 nan 0.000 0.541 429 P HA 0.293 nan 4.420 nan 0.000 0.266 429 P C 0.307 177.327 177.300 -0.466 0.000 1.195 429 P CA 0.186 63.064 63.100 -0.371 0.000 0.768 429 P CB 0.150 31.781 31.700 -0.115 0.000 0.838 430 F N 0.323 120.270 119.950 -0.005 0.000 2.698 430 F HA 0.129 4.656 4.527 -0.000 0.000 0.295 430 F C 1.406 177.114 175.800 -0.153 0.000 1.124 430 F CA 0.898 58.865 58.000 -0.056 0.000 1.426 430 F CB -0.038 38.939 39.000 -0.037 0.000 1.120 430 F HN 0.041 nan 8.300 nan 0.000 0.583 431 K N 0.979 121.356 120.400 -0.038 0.000 2.328 431 K HA 0.416 4.736 4.320 -0.000 0.000 0.246 431 K C -2.656 173.839 176.600 -0.175 0.000 0.955 431 K CA -2.182 53.947 56.287 -0.264 0.000 0.817 431 K CB 1.116 33.303 32.500 -0.522 0.000 1.208 431 K HN -0.211 nan 8.250 nan 0.000 0.432 432 P HA 0.161 nan 4.420 nan 0.000 0.274 432 P C -0.130 177.028 177.300 -0.238 0.000 1.246 432 P CA -0.196 62.755 63.100 -0.248 0.000 0.795 432 P CB 0.731 32.188 31.700 -0.404 0.000 1.006 433 D N -0.309 120.018 120.400 -0.121 0.000 2.264 433 D HA -0.146 4.494 4.640 -0.000 0.000 0.208 433 D C 1.543 177.836 176.300 -0.011 0.000 0.966 433 D CA 1.513 55.497 54.000 -0.025 0.000 0.864 433 D CB -0.593 40.225 40.800 0.029 0.000 0.933 433 D HN 0.656 nan 8.370 nan 0.000 0.499 434 H N -1.937 117.162 119.070 0.048 0.000 2.555 434 H HA 0.009 4.565 4.556 -0.000 0.000 0.269 434 H C 0.336 175.695 175.328 0.052 0.000 0.988 434 H CA -0.303 55.763 56.048 0.031 0.000 1.178 434 H CB -0.854 28.919 29.762 0.020 0.000 1.373 434 H HN 0.033 nan 8.280 nan 0.000 0.588 435 Y N 2.504 122.646 120.300 -0.263 0.000 2.610 435 Y HA 0.032 4.582 4.550 -0.000 0.000 0.332 435 Y C 1.045 176.869 175.900 -0.127 0.000 1.201 435 Y CA -0.014 57.934 58.100 -0.253 0.000 1.465 435 Y CB 0.575 38.746 38.460 -0.481 0.000 1.283 435 Y HN 0.156 nan 8.280 nan 0.000 0.563 436 R N 3.767 123.899 120.500 -0.612 0.000 2.334 436 R HA 0.081 4.421 4.340 -0.000 0.000 0.212 436 R C -0.631 175.553 176.300 -0.193 0.000 0.897 436 R CA -0.133 55.807 56.100 -0.267 0.000 1.056 436 R CB 0.017 30.191 30.300 -0.210 0.000 1.046 436 R HN 0.833 nan 8.270 nan 0.000 0.513 437 Y N 0.000 119.894 120.300 -0.676 0.000 2.660 437 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 437 Y CA 0.000 57.945 58.100 -0.258 0.000 1.940 437 Y CB 0.000 38.483 38.460 0.039 0.000 1.050 437 Y HN 0.000 nan 8.280 nan 0.000 0.758